Gaussian 16 GINC-DEPAZ12 PAULAPLA Optimization propiconazole_RS CONF13 water EM64L-G16RevC.01 16-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-2651617/Gau-23284.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2651617/" chk=/home/paulapla/almacen/ADAMA/censo_results/propiconazole_RS/water/CONF13/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_RS CONF13 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 1.7312 1.7276 1.3956 1.4279 1.3965 1.4186 1.3355 1.4385 1.334 1.3069 1.3114 1.3472 1.5313 1.5295 1.5247 1.5175 1.0938 1.0893 1.0949 1.5218 1.0954 1.0949 1.0872 1.09 1.3939 1.3916 1.5206 1.0945 1.0911 1.387 1.3846 1.0808 1.0906 1.0917 1.0922 1.3835 1.0809 1.3832 1.0807 1.0778 1.0784 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 39 109.9298 106.3315 121.8762 109.6789 128.2949 102.4121 101.9677 106.3627 111.4286 111.0719 107.9489 110.9818 108.9928 102.7223 111.0607 108.4269 113.3588 111.1072 109.8871 102.6827 108.6431 111.1455 113.5814 112.0297 108.6312 114.1872 109.6086 107.2287 109.9142 109.422 106.1398 112.4163 107.8046 109.0447 110.8951 109.067 107.4753 123.175 119.6448 117.1525 111.9692 109.5043 109.4838 109.6868 109.3846 106.6686 121.8165 116.3092 121.8605 122.2475 119.5566 118.1959 111.5434 111.5389 111.0794 107.5275 107.4936 107.4455 118.9702 120.272 120.7577 118.7658 120.1619 121.0723 110.5182 123.1168 126.3343 119.1346 119.879 120.9847 115.413 121.4832 123.096 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 -14.0667 -131.4706 106.8011 -7.2809 114.2193 -124.9491 31.3384 151.0314 -89.5873 -34.9183 -155.4948 85.0332 176.541 0.647 -95.2826 27.2443 143.6374 79.7893 -157.6837 -41.2906 -1.0626 -179.1609 -176.6192 5.2825 -0.0454 178.9692 0.9472 178.9699 -0.5622 -179.5591 52.7207 -68.045 173.7879 -63.7189 175.5153 57.3482 175.647 54.8813 -63.2858 46.8027 -135.169 164.9091 -17.0626 -76.3369 101.6914 25.3407 142.4542 -93.996 -94.5798 22.5337 146.0835 141.0945 -101.792 21.7578 56.9615 -66.8451 178.3562 172.009 48.2025 -66.5963 -63.0055 173.188 58.3893 -179.1057 59.0066 -57.6151 -55.4636 -177.3514 66.027 60.7191 -61.1687 -177.7904 0.9456 179.5404 -177.1286 1.4662 -179.5462 0.5047 -1.4009 178.6501 179.6655 -60.0754 59.7631 -58.5514 61.7077 -178.4538 58.1179 178.377 -61.7846 178.1568 -1.7196 -0.5111 179.6124 0.3758 -179.6406 -179.6745 0.3091 179.8805 -0.5835 -0.2437 179.2924 -179.817 0.6504 0.1995 -179.3331 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2186.7200408053 39 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 602 RedAO= T EigKep= 2.28D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 7.13D-07 NBFU= 599 Berny optimization. local minimum Step number 14 out of a maximum of 229 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00409 0.00484 0.00535 0.00608 0.00790 0.01155 0.01519 0.01557 0.01881 0.02183 0.02244 0.02280 0.02295 0.02297 0.02311 0.02326 0.02350 0.02633 0.02666 0.02719 0.03348 0.03642 0.03813 0.04006 0.04191 0.04804 0.04923 0.04943 0.05175 0.05493 0.05556 0.05615 0.05795 0.06108 0.07059 0.07922 0.08325 0.08586 0.09601 0.10022 0.10817 0.11294 0.11756 0.12266 0.12456 0.12998 0.15516 0.15809 0.15924 0.15990 0.16000 0.16011 0.16017 0.16067 0.16456 0.16863 0.19913 0.19946 0.21783 0.21994 0.22423 0.22652 0.23294 0.24384 0.24809 0.24985 0.25765 0.26540 0.26940 0.28514 0.28786 0.30241 0.30331 0.30624 0.32527 0.32928 0.34094 0.34245 0.34273 0.34308 0.34376 0.34560 0.34624 0.34700 0.34742 0.34806 0.34885 0.35364 0.35605 0.35888 0.35923 0.36015 0.36214 0.36402 0.38551 0.39396 0.40250 0.41127 0.43699 0.45202 0.46572 0.47861 0.48310 0.49050 0.50339 0.52479 0.53948 0.56084 0.59879 0.62434 0.65859 -5.06635973e-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 3.33807 3.32934 2.68499 2.75443 2.67142 2.72105 2.57557 2.74219 2.54010 2.49545 2.50801 2.57653 2.90987 2.91110 2.88841 2.87547 2.06431 2.05703 2.06688 2.89093 2.06910 2.07248 2.05282 2.05950 2.64752 2.64221 2.89073 2.07238 2.06676 2.63214 2.62731 2.04370 2.06740 2.06945 2.06878 2.62393 2.04363 2.62346 2.04460 2.03660 2.03805 1.91460 1.85683 2.12820 1.91078 2.24087 1.79197 1.79193 1.84987 1.94712 1.93572 1.87317 1.94256 1.91394 1.78983 1.92878 1.86967 1.98948 1.94537 1.93233 1.79527 1.88168 1.92164 1.98316 1.95475 1.92174 1.98688 1.89779 1.87262 1.92264 1.91338 1.86612 1.96696 1.88262 1.89880 1.93158 1.88411 1.89865 2.16320 2.07649 2.04327 1.95906 1.90543 1.90602 1.91705 1.91094 1.86282 2.13320 2.02043 2.12950 2.13512 2.07092 2.07713 1.94402 1.93949 1.93473 1.88182 1.88132 1.87984 2.07033 2.10266 2.11019 2.06821 2.10479 2.11019 1.92641 2.14333 2.21332 2.07569 2.08772 2.11977 2.00357 2.12515 2.15438 -0.22267 -2.25611 1.88794 -0.15843 1.96858 -2.20813 0.54094 2.62366 -1.56525 -0.62894 -2.72928 1.45707 3.06814 0.00735 -1.65055 0.48696 2.54373 1.39380 -2.75188 -0.69511 -0.01426 -3.14032 -3.06834 0.08878 0.00175 3.12976 0.01418 3.13947 -0.00996 -3.13771 0.92365 -1.18611 3.02103 -1.09556 3.07787 1.00183 3.07521 0.96545 -1.11059 0.88870 -2.27682 2.94364 -0.22188 -1.26957 1.84810 0.46998 2.49900 -1.59290 -1.61515 0.41387 2.60515 2.46502 -1.78914 0.40215 1.03757 -1.11287 -3.12537 3.04225 0.89181 -1.12069 -1.03111 3.10163 1.08914 -3.11855 1.03474 -0.99599 -0.98171 -3.11161 1.14085 1.06719 -1.06270 -3.09343 0.00634 3.13650 -3.11175 0.01841 -3.13785 0.00923 -0.01855 3.12853 -3.14087 -1.04228 1.04758 -1.01760 1.08099 -3.11233 1.02257 3.12116 -1.07216 3.12431 -0.01549 -0.00654 3.13684 0.00674 -3.13464 -3.14036 0.00145 3.13969 -0.00619 -0.00370 3.13361 -3.13980 0.00611 0.00158 -3.13570 -0.00000 0.00000 0.00002 -0.00000 -0.00003 -0.00001 -0.00003 0.00001 -0.00002 -0.00003 -0.00002 -0.00003 -0.00000 -0.00004 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00002 0.00001 -0.00000 0.00000 -0.00000 0.00002 0.00001 0.00000 -0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00002 -0.00001 0.00003 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00003 0.00002 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00003 0.00003 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 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0.00003 0.00007 0.00008 0.00010 0.00009 0.00010 0.00013 0.00012 0.00009 0.00012 0.00010 -0.00004 -0.00005 -0.00005 -0.00007 -0.00007 -0.00007 -0.00006 -0.00006 -0.00006 0.00005 0.00002 0.00004 0.00001 -0.00004 -0.00003 -0.00003 -0.00002 -0.00005 -0.00006 -0.00006 -0.00005 -0.00007 -0.00006 -0.00005 -0.00006 -0.00006 -0.00002 -0.00001 0.00001 0.00001 0.00002 0.00003 0.00001 0.00002 -0.00002 -0.00002 -0.00003 -0.00003 0.00001 0.00001 -0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00004 -0.00000 -0.00003 0.00002 -0.00004 -0.00004 -0.00003 -0.00005 0.00001 -0.00006 -0.00002 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00002 -0.00001 0.00000 -0.00000 0.00003 0.00002 0.00001 -0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00000 0.00001 0.00001 -0.00001 0.00002 -0.00006 -0.00002 0.00008 0.00002 -0.00000 -0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00003 0.00001 -0.00002 -0.00000 0.00001 0.00003 -0.00003 -0.00002 -0.00003 -0.00000 0.00000 0.00004 0.00000 -0.00002 -0.00003 0.00007 -0.00003 0.00003 -0.00003 0.00001 -0.00001 0.00002 0.00003 0.00001 -0.00007 -0.00001 0.00002 -0.00001 0.00001 0.00001 -0.00002 0.00003 -0.00004 0.00000 -0.00002 0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00002 0.00004 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00002 -0.00000 0.00002 -0.00001 0.00000 0.00001 0.00002 0.00002 -0.00000 -0.00004 -0.00002 -0.00007 0.00000 0.00001 0.00004 -0.00003 -0.00000 0.00001 0.00001 0.00000 -0.00006 -0.00002 -0.00009 -0.00006 -0.00002 -0.00009 -0.00014 0.00010 -0.00014 0.00011 0.00013 0.00005 0.00020 -0.00005 -0.00021 -0.00013 -0.00024 -0.00026 -0.00020 -0.00023 -0.00025 -0.00019 -0.00025 -0.00026 -0.00021 0.00017 0.00026 0.00014 0.00023 0.00015 0.00024 0.00003 -0.00002 0.00002 0.00004 -0.00001 0.00003 0.00004 -0.00000 0.00004 0.00016 0.00022 0.00023 0.00016 0.00023 0.00024 0.00019 0.00025 0.00026 0.00000 -0.00005 -0.00005 -0.00007 -0.00012 -0.00012 -0.00010 -0.00015 -0.00015 0.00007 0.00008 -0.00002 -0.00001 -0.00009 -0.00007 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00005 0.00004 0.00005 0.00005 0.00004 0.00005 0.00003 0.00003 0.00002 0.00002 0.00001 0.00003 -0.00001 0.00002 -0.00003 -0.00001 -0.00003 -0.00002 0.00001 -0.00001 -0.00001 -0.00003 3.33808 3.32935 2.68501 2.75441 2.67137 2.72105 2.57554 2.74221 2.54006 2.49540 2.50798 2.57648 2.90988 2.91104 2.88838 2.87546 2.06433 2.05704 2.06688 2.89093 2.06909 2.07248 2.05282 2.05950 2.64752 2.64223 2.89072 2.07238 2.06676 2.63217 2.62732 2.04370 2.06740 2.06945 2.06879 2.62395 2.04362 2.62345 2.04460 2.03660 2.03806 1.91459 1.85685 2.12814 1.91075 2.24095 1.79199 1.79193 1.84986 1.94713 1.93569 1.87317 1.94255 1.91397 1.78984 1.92876 1.86967 1.98949 1.94539 1.93230 1.79525 1.88165 1.92164 1.98316 1.95480 1.92174 1.98687 1.89776 1.87269 1.92261 1.91341 1.86609 1.96697 1.88261 1.89882 1.93160 1.88413 1.89858 2.16319 2.07651 2.04326 1.95907 1.90543 1.90600 1.91708 1.91090 1.86282 2.13318 2.02044 2.12952 2.13513 2.07092 2.07713 1.94402 1.93949 1.93473 1.88182 1.88131 1.87984 2.07031 2.10270 2.11018 2.06821 2.10479 2.11019 1.92643 2.14334 2.21330 2.07567 2.08772 2.11979 2.00356 2.12515 2.15439 -0.22265 -2.25609 1.88794 -0.15847 1.96856 -2.20820 0.54095 2.62366 -1.56521 -0.62896 -2.72929 1.45708 3.06815 0.00735 -1.65060 0.48693 2.54363 1.39375 -2.75190 -0.69520 -0.01439 -3.14022 -3.06848 0.08889 0.00189 3.12981 0.01439 3.13942 -0.01018 -3.13784 0.92341 -1.18637 3.02083 -1.09579 3.07762 1.00163 3.07496 0.96519 -1.11080 0.88886 -2.27656 2.94378 -0.22165 -1.26941 1.84834 0.47001 2.49898 -1.59288 -1.61512 0.41386 2.60518 2.46507 -1.78914 0.40218 1.03772 -1.11265 -3.12514 3.04242 0.89204 -1.12045 -1.03092 3.10189 1.08940 -3.11855 1.03469 -0.99604 -0.98178 -3.11173 1.14073 1.06709 -1.06286 -3.09359 0.00641 3.13658 -3.11177 0.01840 -3.13794 0.00916 -0.01856 3.12854 -3.14086 -1.04228 1.04760 -1.01756 1.08103 -3.11228 1.02262 3.12121 -1.07210 3.12434 -0.01546 -0.00652 3.13687 0.00676 -3.13461 -3.14036 0.00146 3.13967 -0.00619 -0.00373 3.13359 -3.13979 0.00610 0.00157 -3.13572 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000041 0.000008 0.001392 0.000301 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.478794e-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 1.7664 1.7618 1.4208 1.4576 1.4137 1.4399 1.3629 1.4511 1.3442 1.3205 1.3272 1.3634 1.5398 1.5405 1.5285 1.5216 1.0924 1.0885 1.0937 1.5298 1.0949 1.0967 1.0863 1.0898 1.401 1.3982 1.5297 1.0967 1.0937 1.3929 1.3903 1.0815 1.094 1.0951 1.0948 1.3885 1.0814 1.3883 1.082 1.0777 1.0785 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 8 8 6 6 12 5 20 3 3 3 4 4 12 3 3 3 10 10 11 4 4 4 9 9 24 9 9 9 14 14 26 5 5 5 8 8 28 8 8 15 11 11 11 17 17 30 1 1 13 13 13 19 14 14 14 33 33 34 15 15 21 16 16 21 5 5 7 2 2 18 6 6 7 3 4 5 5 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 9 10 12 20 20 22 22 4 12 13 12 13 13 10 11 23 11 23 23 9 24 25 24 25 25 14 26 27 26 27 27 8 28 29 28 29 29 15 16 16 17 30 31 30 31 31 13 18 18 19 32 32 33 34 35 34 35 35 21 36 36 21 37 37 7 38 38 18 19 19 7 39 39 109.6985 106.3888 121.9368 109.4796 128.3925 102.6723 102.67 105.9897 111.5617 110.9084 107.3248 111.3002 109.6608 102.5499 110.5108 107.1242 113.9888 111.4613 110.7142 102.8615 107.8122 110.1018 113.6266 111.999 110.1076 113.8399 108.7352 107.2932 110.1591 109.6286 106.9207 112.6985 107.8661 108.7932 110.6713 107.9518 108.7846 123.9421 118.974 117.0705 112.246 109.173 109.2066 109.8389 109.4886 106.7316 122.2233 115.7622 122.0116 122.3336 118.6549 119.0108 111.3839 111.1248 110.8516 107.8205 107.7914 107.7067 118.6213 120.4736 120.9051 118.4999 120.5953 120.9048 110.3754 122.8037 126.8142 118.9283 119.6176 121.4536 114.7959 121.7622 123.437 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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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-0.3747 179.7279 0.3864 -179.6017 -179.9292 0.0828 179.8913 -0.3544 -0.2118 179.5425 -179.8974 0.3499 0.0906 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0495381288 PCM SMD-Coulomb. 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6.631727 4.475591 2.430562 7.068244 1.386958 2.761904 8.540295 0.000000 4.496399 2.697868 4.744986 4.119802 5.966588 6.926390 7.889525 3.819158 5.297507 4.603291 6.729461 4.608737 2.430994 7.629178 2.767507 1.384604 9.033854 2.407807 0.000000 5.675212 9.020310 3.691982 3.091035 1.333996 2.182447 1.311441 3.269873 4.080717 4.032612 3.812997 2.495419 4.659954 4.471154 5.614367 5.319225 4.892317 6.894739 6.652183 0.000000 3.950281 1.727565 5.018115 4.974299 6.438410 7.205568 8.501661 4.321952 5.758119 5.395243 7.216560 5.030764 2.792980 7.885758 2.386729 2.381933 9.351070 1.383484 1.383187 7.329190 0.000000 5.721321 10.051512 4.070477 4.527536 2.059620 1.306931 1.347211 4.257988 4.564844 5.152899 3.883157 3.446697 5.667376 3.790396 6.257942 6.666333 3.854547 7.614786 7.956754 2.065811 8.358873 0.000000 4.279997 7.287250 2.054874 3.182442 4.647882 4.895447 5.706629 3.068837 1.093785 2.173079 2.151411 4.382748 3.668260 2.829259 4.164674 4.448536 4.229159 5.213506 5.446496 5.162377 5.759327 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2.171314 4.084892 4.368625 4.714960 1.087227 2.697136 4.992020 2.944820 3.790294 6.064161 4.138405 4.784376 3.304610 4.913579 3.753657 4.806967 5.174943 4.899998 4.470221 5.746498 0.000000 4.169164 6.563001 3.340244 2.592587 2.068958 3.236810 3.942497 2.150252 4.288125 3.964782 4.934954 1.090003 2.739078 5.659197 3.614921 3.249033 6.639842 4.657843 4.375597 2.721303 4.962072 4.089422 5.174546 4.574352 4.498703 4.449136 5.812795 1.755539 0.000000 5.197796 9.455831 3.294770 4.946812 5.003557 4.564949 5.416310 4.634653 2.793746 4.246639 2.150830 5.353324 5.614992 1.094486 5.861707 6.691889 2.152121 7.053918 7.766105 5.470759 7.907898 4.825746 2.629378 4.558591 4.832776 3.058918 2.484304 5.576765 6.360808 0.000000 4.420461 9.125552 2.615729 4.335993 3.525285 2.870678 4.042680 3.798617 2.781512 4.156878 2.148082 4.065739 4.973454 1.091147 5.238086 6.182711 2.145788 6.560734 7.346001 4.139199 7.491825 3.233197 3.168384 4.584492 4.951117 2.521985 3.051109 4.199012 5.113032 1.753169 0.000000 4.873522 4.818912 3.859086 2.370579 4.651776 5.803272 6.264517 2.709360 4.139989 3.055995 5.374249 3.552832 2.142039 6.529592 3.363255 1.080789 7.773177 3.842499 2.121168 5.008474 3.353433 6.598438 4.610541 3.704589 2.736428 5.293975 5.839816 4.188114 3.226399 6.878115 6.386082 0.000000 6.814019 11.550123 5.002883 6.395533 5.457571 4.606672 5.008812 6.151539 4.714530 5.995881 3.476572 6.338875 7.405542 2.172510 7.709224 8.540056 1.090617 9.009189 9.737830 5.645637 9.931015 4.287791 4.934728 6.060861 6.831741 3.743386 3.767813 6.532900 7.319158 2.498711 2.489766 8.617920 0.000000 7.340388 11.523499 4.972774 5.900743 5.627000 5.148696 5.009543 6.028942 4.218743 5.251487 2.792334 6.471844 7.325487 2.173297 7.878517 8.256331 1.091727 9.165380 9.495554 5.533475 9.888502 4.732805 4.439048 5.046782 6.072115 3.083766 2.590126 6.925434 7.347628 2.519135 3.065159 8.155619 1.760250 0.000000 6.799282 11.239935 4.538982 5.386303 4.351984 3.717804 3.470212 5.399046 4.200665 5.168594 2.783170 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6.605241 2.532750 4.113385 3.350606 5.472074 3.472040 1.398196 6.457273 2.387611 0.000000 6.689232 11.103655 4.383347 5.535198 4.828300 4.153765 4.327728 5.466168 3.911750 5.095057 2.540124 5.724058 6.799474 1.529706 7.313312 7.810590 0.000000 2.683118 2.720039 4.356124 4.872509 5.884047 6.466670 8.024719 3.878647 5.348756 5.315260 6.725846 4.504192 2.443716 7.176252 1.392867 2.776477 8.638050 0.000000 4.544487 2.729254 4.757591 4.129767 6.030932 7.012409 7.955491 3.834492 5.314297 4.596196 6.744126 4.672697 2.442811 7.658892 2.780422 1.390310 9.067321 2.422199 0.000000 5.734498 9.104839 3.738648 3.099624 1.344164 2.210477 1.327182 3.300882 4.097312 4.051221 3.790027 2.516984 4.702548 4.511008 5.658036 5.372514 4.899865 6.945746 6.710371 0.000000 3.984819 1.761809 5.050520 4.997962 6.493161 7.287177 8.565911 4.340308 5.818618 5.426998 7.269662 5.075092 2.800836 7.951954 2.391851 2.387933 9.415101 1.388526 1.388276 7.380351 0.000000 5.801866 10.175624 4.112667 4.554000 2.095486 1.320533 1.363440 4.304022 4.571415 5.173159 3.832654 3.492633 5.731363 3.794538 6.332370 6.740044 3.794238 7.701281 8.043083 2.100993 8.444670 0.000000 4.489827 7.390512 2.062887 3.207231 4.664516 4.901991 5.703618 3.104913 1.092388 2.179759 2.164384 4.413376 3.728207 2.813367 4.297744 4.443722 4.238219 5.342262 5.461306 5.176676 5.830425 5.491947 0.000000 6.085543 7.990333 3.239696 2.053585 4.316712 5.121153 4.844573 3.194589 2.203356 1.088536 2.657494 4.268830 4.112087 4.169456 5.337263 4.207154 5.085884 6.365414 5.437296 4.129730 6.385747 5.340783 2.838635 0.000000 5.116151 6.364262 2.863743 2.086195 4.775473 5.599778 5.951948 2.735510 2.187461 1.093746 3.452822 4.187726 2.988139 4.710789 4.089945 2.930654 5.975010 4.904708 3.974461 5.032239 4.834965 6.192754 2.372782 1.788798 0.000000 5.620015 9.214517 2.714938 2.927975 2.938538 3.107932 2.906246 3.270184 2.141143 2.725851 1.094923 3.663922 4.733520 2.166497 5.644384 5.501829 2.761441 6.971166 6.853064 2.806388 7.473046 3.029745 3.056587 2.670669 3.781174 0.000000 6.330179 9.546900 3.373532 3.743806 4.604607 4.721365 4.598671 4.210273 2.123742 2.805435 1.096709 5.057613 5.407788 2.161088 6.267213 6.034001 2.792367 7.472207 7.273436 4.522017 7.894818 4.678206 2.477923 2.550300 3.589158 1.760856 0.000000 2.756020 6.608642 2.784145 3.329789 2.062279 2.563169 4.224078 2.175345 4.119539 4.396882 4.711164 1.086307 2.724131 5.028261 2.952197 3.861506 6.065050 4.172435 4.867202 3.324769 4.974021 3.798144 4.840419 5.193382 4.907836 4.390190 5.737659 0.000000 4.154117 6.633915 3.360229 2.581350 2.076635 3.277400 3.971082 2.143206 4.305584 3.974720 4.919063 1.089841 2.752243 5.690562 3.604679 3.314383 6.645495 4.667568 4.443358 2.731038 4.998059 4.138513 5.193561 4.569431 4.490861 4.375119 5.773884 1.769258 0.000000 5.453284 9.583968 3.342908 4.978688 5.062356 4.613155 5.441698 4.697687 2.795069 4.246538 2.155217 5.421956 5.694346 1.096657 6.019487 6.710791 2.163633 7.209306 7.802739 5.517119 8.001611 4.854019 2.607083 4.554175 4.828383 3.065703 2.489815 5.656456 6.414994 0.000000 4.543735 9.199277 2.626074 4.381159 3.607265 2.935124 4.140432 3.842231 2.777400 4.176875 2.153443 4.126417 5.013066 1.093683 5.310950 6.198450 2.156953 6.630596 7.369417 4.240038 7.533955 3.315266 3.121341 4.620373 4.947379 2.525321 3.060008 4.247181 5.172067 1.757664 0.000000 4.914433 4.864684 3.820169 2.331747 4.697686 5.858319 6.305505 2.692728 4.073059 2.967132 5.312585 3.611193 2.138871 6.490636 3.368895 1.081478 7.743864 3.857942 2.135641 5.051844 3.366435 6.651847 4.533203 3.609015 2.601392 5.230935 5.752057 4.257919 3.310288 6.825520 6.364355 0.000000 6.960389 11.651694 5.031767 6.438308 5.490136 4.601582 5.036173 6.197559 4.729245 6.029417 3.495201 6.374637 7.460209 2.181118 7.806882 8.565479 1.094022 9.109540 9.775098 5.692575 9.997598 4.280255 4.929187 6.109162 6.860023 3.772976 3.792439 6.557981 7.351793 2.508234 2.503204 8.596202 0.000000 7.516566 11.635895 5.002377 5.915553 5.593493 5.080399 4.923371 6.058840 4.233226 5.275417 2.803112 6.467487 7.378778 2.178702 7.990571 8.267292 1.095107 9.283384 9.524368 5.491204 9.962175 4.628927 4.463895 5.078521 6.113095 3.106689 2.608927 6.918335 7.329066 2.527909 3.074601 8.103845 1.769024 0.000000 6.871152 11.309471 4.544966 5.415868 4.310481 3.613093 3.426574 5.412602 4.216766 5.215931 2.801187 5.415824 6.855924 2.175008 7.458870 7.847749 1.094751 8.828920 9.162811 4.199674 9.579162 2.967268 4.778294 5.137778 6.203541 2.574218 3.162722 5.809329 6.259080 3.077632 2.513683 7.711787 1.768409 1.768331 0.000000 2.788085 2.862825 5.053532 5.848443 6.591005 7.015371 8.751762 4.749306 6.109347 6.249101 7.439406 5.256168 3.420258 7.711050 2.153464 3.857905 9.167863 1.081440 3.403165 7.740178 2.154071 8.295932 6.011401 7.319435 5.853265 7.738000 8.219382 4.744587 5.488655 7.670121 7.089500 4.939368 9.531875 9.862371 9.404532 0.000000 5.626220 2.878609 5.659680 4.726468 6.823299 7.891820 8.639475 4.685614 6.055394 5.137993 7.468463 5.511896 3.419551 8.494925 3.862369 2.152867 9.875991 3.403688 1.081956 7.363148 2.154271 8.853461 6.197715 5.841938 4.426697 7.548427 7.896153 5.802429 5.148927 8.639096 8.283575 2.465527 10.637662 10.261754 9.955248 4.299087 0.000000 6.224566 8.954138 4.167331 2.891508 2.130233 3.236661 2.153386 3.454383 4.378677 3.939915 4.242497 2.840118 4.722759 5.222991 5.844952 5.114515 5.666681 7.037761 6.433615 1.077722 7.270384 3.157777 5.466362 3.884306 4.845954 3.270738 4.819761 3.799942 2.688549 6.175969 5.073874 4.609931 6.547186 6.122817 5.004077 7.921943 6.951488 0.000000 6.416691 11.066204 4.861421 5.541779 3.135528 2.099120 2.154670 5.244532 5.256925 6.026110 4.329499 4.480167 6.653317 3.952922 7.146636 7.726129 3.602743 8.518053 9.015064 3.142372 9.345786 1.078488 6.080258 6.159143 7.050744 3.644027 5.107669 4.651128 5.173375 4.975194 3.483510 7.675901 3.860059 4.473560 2.711984 9.036919 9.856070 4.170635 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4990355 0.1294676 0.1289778 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= 613 613 613 613 613 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 2166.2937538219 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 -0.0496619496 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 2159.4098487828 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 -0.0484901351 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 2171.0892685028 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 -0.0503513624 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 2165.5759250030 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 -0.0492705057 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 2167.5388624367 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 -0.0496494045 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 2167.0679444705 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 -0.0495652741 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 2166.6818558473 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 -0.0495485980 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 2167.0322307119 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 -0.0495828197 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 2166.9223091504 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 -0.0495990637 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 2166.8880326648 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 -0.0496240291 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 2166.9621280411 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 -0.0496025896 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 2166.8979940765 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 -0.0496039191 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 2166.8774741862 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 -0.0496049287 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= 2.33D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 7.53D-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= 613 613 613 613 613 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1816.73037943259 -1816.94883340948 -0.218453976884 -1817.23622317228 -0.287389762799 -1817.25085285090 -0.014629678628 -1817.26146130706 -0.010608456154 -1817.26183836590 -0.000377058841 -1817.26187828742 -0.000039921516 -1817.26188110540 -0.000002817983 -1817.26188137240 -0.000000267006 -1817.26188139870 -0.000000026298 -1817.26188140191 -0.000000003206 -1817.26188140226 -0.000000000350 -1817.26188140261 -0.000000000348 -1817.26188140246 0.000000000151 -1817.26188140246 -0.000000000006 -1817.26188140 15 1.812067258156e+03 -8.650216638277e+03 2.834211397862e+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. 1.16918934e+00 1.60569851e-01 -1.86373744e+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 -0.006032798 -0.005122869 -0.014397686 0.015396686 -0.001376355 -0.000792552 -0.005021833 -0.006949448 -0.012942032 -0.002713748 0.012165202 0.009118953 0.010828390 0.003603770 0.006229687 0.001149033 -0.008410189 -0.017107643 -0.013161592 0.003412923 0.005356244 0.011067857 0.009767947 -0.005446042 -0.005180097 -0.009315773 0.009847899 -0.000785701 -0.009179135 0.010060502 -0.002669069 0.000998718 0.002395077 0.005870251 0.004881369 -0.003589512 0.000974734 0.000158551 0.000707843 0.000928294 -0.001313672 -0.001741096 0.003855461 0.002165518 0.004910375 -0.000907668 0.002309499 0.004671365 -0.003710218 0.000274247 -0.000841222 0.002643221 -0.002215054 -0.003821147 0.001500288 0.001845452 0.004357596 0.006865989 0.007739983 0.013110745 -0.007824936 0.000634434 0.000129241 -0.016416303 -0.003925343 -0.008300208 0.000667003 0.000347526 -0.001189309 -0.000777441 0.000819141 -0.000725174 0.001403561 0.000927495 -0.001444045 0.001415902 0.001294425 -0.000939434 -0.000027388 -0.000950864 0.001141737 -0.000063852 -0.001401785 0.000260053 0.000163908 -0.000957476 0.002022348 0.000969550 -0.001397783 0.000045788 0.000884703 0.000849631 -0.001088655 -0.002011546 -0.000351660 0.000104009 -0.000790285 -0.001024008 -0.002095246 -0.000314831 -0.001234433 0.002035467 -0.000312355 0.002082588 0.000070827 0.000283661 -0.000119149 -0.000460841 0.001130852 0.000154687 0.000515956 0.001106429 -0.000700148 0.000006871 -0.000384108 -0.000487962 -0.000176739 0.017107643 0.005356563 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1817.26681476535 -1817.26681834847 -0.000003583114 -1817.26681834436 0.000000004110 -1817.26681838693 -0.000000042575 -1817.26681838814 -0.000000001206 -1817.26681838840 -0.000000000261 -1817.26681838843 -0.000000000033 -1817.26681838855 -0.000000000117 -1817.26681839 8 1.811341336132e+03 -8.610103951209e+03 2.814661793432e+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) PT124308.500S Fri Sep 17 01:13:26 2021 1.12631635e+00 6.27172451e-01 -1.88608966e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1817.2668184 7.057E-9 1.088E-5 -13.4907699,5.5235547,7.9672152,9.598856,0.2851706,-2.3176882 C01 [X(C15H17Cl2N3O2)] 1.1360364 -0.2154038 1.9703529 -0.000013464 0.000015517 0.000007066 0.000004058 0.000005043 0.000001472 -0.000003749 -0.000023964 -0.000005580 0.000008146 -0.000010819 -0.000019465 -0.000031543 0.000005864 0.000012810 -0.000005012 0.000035834 0.000023938 0.000017625 -0.000003358 -0.000022218 0.000014682 0.000014940 0.000020884 0.000009269 0.000024666 -0.000006349 0.000001014 -0.000013772 -0.000004813 0.000008167 -0.000008476 0.000004147 0.000005606 -0.000015983 -0.000000069 -0.000038408 0.000005445 -0.000002449 0.000001741 -0.000007950 -0.000002409 -0.000011465 0.000008044 0.000006082 -0.000002610 0.000003247 0.000008909 0.000004952 -0.000005734 -0.000005141 0.000011265 -0.000002648 -0.000013998 0.000011975 0.000000221 0.000004908 -0.000012627 -0.000034189 -0.000018287 -0.000006011 0.000010292 0.000012176 0.000019182 -0.000003908 0.000014562 -0.000003288 -0.000007162 -0.000004442 -0.000001345 0.000001045 0.000000355 0.000006477 0.000005288 0.000000655 0.000001971 -0.000003124 -0.000001664 -0.000005245 0.000002298 0.000001418 0.000009040 0.000002811 -0.000002370 -0.000003533 0.000003841 -0.000006702 0.000007083 -0.000001426 -0.000002577 -0.000003803 -0.000002199 -0.000002145 -0.000005555 0.000001944 0.000004416 0.000002750 -0.000002906 -0.000002425 0.000002256 -0.000005935 -0.000003366 0.000000391 0.000001083 -0.000003018 0.000010196 0.000009432 0.000003975 -0.000000313 0.000003725 0.000002497 -0.000006094 0.000001744 -0.000000941 -0.000003782 -0.000008773 0.000000158 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-DEPAZ12 PAULAPLA Optimization propiconazole_RS CONF13 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_RS CONF13 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_RS/water/CONF13/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 1.7664 1.7618 1.4208 1.4576 1.4137 1.4399 1.3629 1.4511 1.3442 1.3205 1.3272 1.3634 1.5398 1.5405 1.5285 1.5216 1.0924 1.0885 1.0937 1.5298 1.0949 1.0967 1.0863 1.0898 1.401 1.3982 1.5297 1.0967 1.0937 1.3929 1.3903 1.0815 1.094 1.0951 1.0948 1.3885 1.0814 1.3883 1.082 1.0777 1.0785 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 8 8 6 6 12 5 20 3 3 3 4 4 12 3 3 3 10 10 11 4 4 4 9 9 24 9 9 9 14 14 26 5 5 5 8 8 28 8 8 15 11 11 11 17 17 30 1 1 13 13 13 19 14 14 14 33 33 34 15 15 21 16 16 21 5 5 7 2 2 18 6 6 7 3 4 5 5 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 9 10 12 20 20 22 22 4 12 13 12 13 13 10 11 23 11 23 23 9 24 25 24 25 25 14 26 27 26 27 27 8 28 29 28 29 29 15 16 16 17 30 31 30 31 31 13 18 18 19 32 32 33 34 35 34 35 35 21 36 36 21 37 37 7 38 38 18 19 19 7 39 39 109.6985 106.3888 121.9368 109.4796 128.3925 102.6723 102.67 105.9897 111.5617 110.9084 107.3248 111.3002 109.6608 102.5499 110.5108 107.1242 113.9888 111.4613 110.7142 102.8615 107.8122 110.1018 113.6266 111.999 110.1076 113.8399 108.7352 107.2932 110.1591 109.6286 106.9207 112.6985 107.8661 108.7932 110.6713 107.9518 108.7846 123.9421 118.974 117.0705 112.246 109.173 109.2066 109.8389 109.4886 106.7316 122.2233 115.7622 122.0116 122.3336 118.6549 119.0108 111.3839 111.1248 110.8516 107.8205 107.7914 107.7067 118.6213 120.4736 120.9051 118.4999 120.5953 120.9048 110.3754 122.8037 126.8142 118.9283 119.6176 121.4536 114.7959 121.7622 123.437 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 -12.7583 -129.2657 108.1712 -9.0776 112.7914 -126.5164 30.9938 150.3244 -89.6821 -36.0353 -156.3764 83.484 175.7913 0.4211 -94.5693 27.9006 145.7448 79.859 -157.6711 -39.8269 -0.8168 -179.9272 -175.8029 5.0867 0.1005 179.3221 0.8127 179.8787 -0.5709 -179.7777 52.9211 -67.9593 173.0925 -62.7709 176.3487 57.4005 176.1966 55.3162 -63.6321 50.9187 -130.4522 168.6582 -12.7126 -72.7408 105.8884 26.9277 143.182 -91.2665 -92.5416 23.7127 149.2642 141.2355 -102.5103 23.0412 59.4482 -63.763 -179.0706 174.3082 51.097 -64.2106 -59.0783 177.7104 62.4029 -178.6796 59.2863 -57.0661 -56.2478 -178.2819 65.3657 61.1457 -60.8883 -177.2407 0.3632 179.7081 -178.2899 1.0549 -179.7857 0.5287 -1.0629 179.2516 -179.9587 -59.7184 60.0222 -58.3044 61.9359 -178.3235 58.5891 178.8295 -61.43 179.0098 -0.8875 -0.3747 179.7279 0.3864 -179.6017 -179.9292 0.0828 179.8913 -0.3544 -0.2118 179.5425 -179.8974 0.3499 0.0906 -179.6621 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00252 0.00322 0.00417 0.00470 0.00623 0.00848 0.00977 0.01074 0.01361 0.01615 0.01738 0.01799 0.02100 0.02400 0.02469 0.02544 0.02751 0.03002 0.03500 0.03637 0.03729 0.03790 0.03814 0.03889 0.03918 0.04280 0.04446 0.04489 0.04542 0.05090 0.05312 0.05698 0.05960 0.06507 0.06798 0.06974 0.07280 0.07345 0.08542 0.09234 0.09745 0.10175 0.10512 0.10959 0.11123 0.11309 0.11812 0.11946 0.11984 0.12123 0.12294 0.12425 0.13625 0.13715 0.15034 0.15374 0.15689 0.16078 0.17841 0.18057 0.18203 0.19298 0.20084 0.20538 0.21521 0.22253 0.22810 0.23579 0.23775 0.24897 0.25017 0.25252 0.25565 0.26413 0.27860 0.28714 0.29087 0.29946 0.30996 0.31521 0.32324 0.32423 0.32701 0.32881 0.33075 0.33305 0.33480 0.33602 0.33849 0.34087 0.34533 0.34870 0.35328 0.36109 0.36309 0.36334 0.36537 0.37175 0.37317 0.37705 0.38302 0.40234 0.42503 0.42715 0.45081 0.46385 0.48894 0.50115 0.51474 0.53599 0.55221 Angle between quadratic step and forces= 67.08 degrees. 1 2 0.00077580 0.00000028 0.00000016 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 3.33807 3.32934 2.68499 2.75443 2.67142 2.72105 2.57557 2.74219 2.54010 2.49545 2.50801 2.57653 2.90987 2.91110 2.88841 2.87547 2.06431 2.05703 2.06688 2.89093 2.06910 2.07248 2.05282 2.05950 2.64752 2.64221 2.89073 2.07238 2.06676 2.63214 2.62731 2.04370 2.06740 2.06945 2.06878 2.62393 2.04363 2.62346 2.04460 2.03660 2.03805 1.91460 1.85683 2.12820 1.91078 2.24087 1.79197 1.79193 1.84987 1.94712 1.93572 1.87317 1.94256 1.91394 1.78983 1.92878 1.86967 1.98948 1.94537 1.93233 1.79527 1.88168 1.92164 1.98316 1.95475 1.92174 1.98688 1.89779 1.87262 1.92264 1.91338 1.86612 1.96696 1.88262 1.89880 1.93158 1.88411 1.89865 2.16320 2.07649 2.04327 1.95906 1.90543 1.90602 1.91705 1.91094 1.86282 2.13320 2.02043 2.12950 2.13512 2.07092 2.07713 1.94402 1.93949 1.93473 1.88182 1.88132 1.87984 2.07033 2.10266 2.11019 2.06821 2.10479 2.11019 1.92641 2.14333 2.21332 2.07569 2.08772 2.11977 2.00357 2.12515 2.15438 -0.22267 -2.25611 1.88794 -0.15843 1.96858 -2.20813 0.54094 2.62366 -1.56525 -0.62894 -2.72928 1.45707 3.06814 0.00735 -1.65055 0.48696 2.54373 1.39380 -2.75188 -0.69511 -0.01426 -3.14032 -3.06834 0.08878 0.00175 3.12976 0.01418 3.13947 -0.00996 -3.13771 0.92365 -1.18611 3.02103 -1.09556 3.07787 1.00183 3.07521 0.96545 -1.11059 0.88870 -2.27682 2.94364 -0.22188 -1.26957 1.84810 0.46998 2.49900 -1.59290 -1.61515 0.41387 2.60515 2.46502 -1.78914 0.40215 1.03757 -1.11287 -3.12537 3.04225 0.89181 -1.12069 -1.03111 3.10163 1.08914 -3.11855 1.03474 -0.99599 -0.98171 -3.11161 1.14085 1.06719 -1.06270 -3.09343 0.00634 3.13650 -3.11175 0.01841 -3.13785 0.00923 -0.01855 3.12853 -3.14087 -1.04228 1.04758 -1.01760 1.08099 -3.11233 1.02257 3.12116 -1.07216 3.12431 -0.01549 -0.00654 3.13684 0.00674 -3.13464 -3.14036 0.00145 3.13969 -0.00619 -0.00370 3.13361 -3.13980 0.00611 0.00158 -3.13570 -0.00000 0.00000 0.00002 -0.00000 -0.00003 -0.00001 -0.00003 0.00001 -0.00002 -0.00003 -0.00002 -0.00003 -0.00000 -0.00004 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00002 0.00001 -0.00000 0.00000 -0.00000 0.00002 0.00001 0.00000 -0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00002 -0.00001 0.00003 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 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0.00020 -0.00021 -0.00020 -0.00018 -0.00008 -0.00005 -0.00035 -0.00029 -0.00042 -0.00040 -0.00033 -0.00046 -0.00002 0.00014 0.00002 0.00019 0.00011 0.00014 0.00008 -0.00009 -0.00012 -0.00016 -0.00044 -0.00045 -0.00037 -0.00046 -0.00047 -0.00039 -0.00050 -0.00052 -0.00044 0.00047 0.00071 0.00038 0.00062 0.00045 0.00068 0.00027 0.00021 0.00031 0.00023 0.00016 0.00027 0.00030 0.00024 0.00034 0.00038 0.00039 0.00043 0.00040 0.00042 0.00046 0.00039 0.00041 0.00045 -0.00004 -0.00008 -0.00008 -0.00007 -0.00012 -0.00012 -0.00013 -0.00017 -0.00017 0.00015 0.00021 -0.00008 -0.00002 -0.00025 -0.00022 -0.00003 -0.00000 0.00001 0.00001 0.00002 0.00002 0.00002 0.00003 0.00001 0.00001 0.00002 0.00011 0.00011 0.00006 0.00006 0.00005 0.00004 0.00001 0.00001 -0.00007 -0.00004 -0.00007 -0.00004 0.00002 -0.00001 0.00002 -0.00000 0.00000 0.00003 0.00015 -0.00002 -0.00009 0.00002 -0.00007 0.00003 -0.00004 -0.00004 -0.00003 -0.00006 -0.00001 -0.00012 -0.00005 -0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00002 -0.00000 0.00000 0.00000 0.00003 0.00002 0.00001 -0.00000 0.00000 0.00001 0.00002 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 -0.00008 -0.00000 -0.00012 -0.00002 0.00014 0.00003 0.00001 -0.00001 0.00004 -0.00011 0.00002 -0.00001 0.00007 0.00002 0.00004 -0.00000 -0.00004 0.00005 -0.00006 -0.00007 -0.00003 -0.00003 0.00003 0.00007 0.00001 -0.00002 -0.00002 0.00007 0.00001 0.00001 -0.00006 0.00002 -0.00004 0.00003 0.00006 0.00002 -0.00011 -0.00006 0.00007 -0.00000 0.00001 -0.00002 0.00002 0.00004 -0.00005 -0.00000 -0.00009 0.00006 0.00003 -0.00001 -0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00000 -0.00001 0.00001 -0.00005 0.00009 -0.00004 -0.00001 0.00001 -0.00000 0.00000 0.00002 -0.00002 -0.00003 -0.00001 0.00004 -0.00002 0.00000 0.00002 0.00013 0.00009 0.00006 -0.00026 -0.00027 -0.00033 0.00006 0.00011 0.00020 -0.00021 -0.00020 -0.00018 -0.00008 -0.00005 -0.00035 -0.00029 -0.00042 -0.00040 -0.00033 -0.00046 -0.00002 0.00014 0.00002 0.00019 0.00011 0.00014 0.00008 -0.00009 -0.00012 -0.00016 -0.00044 -0.00045 -0.00037 -0.00046 -0.00047 -0.00039 -0.00050 -0.00052 -0.00044 0.00047 0.00071 0.00038 0.00062 0.00045 0.00068 0.00027 0.00021 0.00031 0.00023 0.00016 0.00027 0.00030 0.00024 0.00034 0.00038 0.00039 0.00043 0.00040 0.00042 0.00046 0.00039 0.00041 0.00045 -0.00004 -0.00008 -0.00008 -0.00007 -0.00012 -0.00012 -0.00013 -0.00017 -0.00017 0.00015 0.00021 -0.00008 -0.00002 -0.00025 -0.00022 -0.00003 -0.00000 0.00001 0.00001 0.00002 0.00002 0.00002 0.00003 0.00001 0.00001 0.00002 0.00011 0.00011 0.00006 0.00006 0.00005 0.00004 0.00001 0.00001 -0.00007 -0.00004 -0.00007 -0.00004 0.00002 -0.00001 0.00002 -0.00000 3.33807 3.32937 2.68515 2.75441 2.67132 2.72107 2.57551 2.74222 2.54006 2.49540 2.50798 2.57647 2.90986 2.91099 2.88836 2.87547 2.06433 2.05703 2.06688 2.89094 2.06909 2.07249 2.05282 2.05950 2.64751 2.64223 2.89072 2.07238 2.06676 2.63217 2.62733 2.04371 2.06740 2.06945 2.06879 2.62396 2.04363 2.62345 2.04460 2.03660 2.03806 1.91452 1.85683 2.12808 1.91076 2.24101 1.79200 1.79194 1.84986 1.94716 1.93560 1.87319 1.94255 1.91401 1.78985 1.92882 1.86967 1.98944 1.94542 1.93226 1.79520 1.88165 1.92161 1.98319 1.95482 1.92176 1.98686 1.89776 1.87269 1.92265 1.91339 1.86606 1.96698 1.88258 1.89883 1.93164 1.88414 1.89854 2.16314 2.07655 2.04326 1.95907 1.90541 1.90604 1.91709 1.91088 1.86281 2.13311 2.02049 2.12953 2.13512 2.07092 2.07714 1.94402 1.93950 1.93472 1.88182 1.88131 1.87985 2.07029 2.10275 2.11015 2.06820 2.10480 2.11019 1.92641 2.14335 2.21330 2.07566 2.08771 2.11980 2.00355 2.12515 2.15440 -0.22254 -2.25602 1.88800 -0.15869 1.96831 -2.20845 0.54100 2.62377 -1.56504 -0.62915 -2.72948 1.45689 3.06806 0.00730 -1.65090 0.48667 2.54331 1.39340 -2.75221 -0.69557 -0.01428 -3.14018 -3.06832 0.08897 0.00186 3.12991 0.01427 3.13939 -0.01009 -3.13787 0.92321 -1.18656 3.02066 -1.09602 3.07739 1.00143 3.07471 0.96493 -1.11103 0.88917 -2.27611 2.94403 -0.22126 -1.26912 1.84878 0.47025 2.49920 -1.59259 -1.61493 0.41403 2.60542 2.46533 -1.78891 0.40249 1.03794 -1.11248 -3.12494 3.04266 0.89223 -1.12022 -1.03072 3.10204 1.08959 -3.11858 1.03466 -0.99607 -0.98178 -3.11173 1.14073 1.06707 -1.06288 -3.09361 0.00649 3.13671 -3.11183 0.01839 -3.13810 0.00901 -0.01859 3.12853 -3.14086 -1.04227 1.04761 -1.01758 1.08101 -3.11230 1.02258 3.12117 -1.07213 3.12443 -0.01538 -0.00648 3.13690 0.00679 -3.13460 -3.14034 0.00146 3.13962 -0.00623 -0.00376 3.13357 -3.13978 0.00610 0.00160 -3.13570 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000041 0.000008 0.003688 0.000776 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -6.848168e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2166.8774741862 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 -0.0496049287 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 5.384485 0.000000 3.054068 6.768662 0.000000 4.597508 6.708887 2.263575 0.000000 4.451039 8.217945 2.877469 2.883461 0.000000 4.512857 8.994497 3.208367 3.959580 1.362934 0.000000 6.498272 10.305473 4.453034 4.203386 2.193268 2.261186 0.000000 3.210354 6.102049 1.420837 1.413652 2.490237 3.357063 4.359035 0.000000 4.389704 7.489037 1.457579 2.321515 3.668683 4.030237 4.672964 2.353604 0.000000 5.040432 7.069364 2.330017 1.439920 3.897533 4.693874 4.895913 2.284832 1.528479 0.000000 5.376070 8.967361 2.448294 3.188351 3.656521 3.705687 3.937194 3.375909 1.521635 2.557881 0.000000 3.453692 6.784053 2.449074 2.380326 1.451105 2.460834 3.604741 1.539836 3.544339 3.576201 4.107354 0.000000 2.778902 4.562617 2.440110 2.440011 3.824470 4.655359 5.831748 1.540490 3.353613 3.099742 4.663644 2.518014 0.000000 5.344595 9.617823 2.984246 4.430821 4.149145 3.673845 4.355794 4.208136 2.556840 3.927099 1.529815 4.715481 5.419923 0.000000 1.766431 4.012408 3.029079 3.759235 4.563098 5.110510 6.685374 2.597316 4.155913 4.271285 5.448163 3.244039 1.401005 5.883673 0.000000 4.046997 4.015187 3.576233 2.747337 4.749895 5.778105 6.605241 2.532750 4.113385 3.350606 5.472074 3.472040 1.398196 6.457273 2.387611 0.000000 6.689232 11.103655 4.383347 5.535198 4.828300 4.153765 4.327728 5.466168 3.911750 5.095057 2.540124 5.724058 6.799474 1.529706 7.313312 7.810590 0.000000 2.683118 2.720039 4.356124 4.872509 5.884047 6.466670 8.024719 3.878647 5.348756 5.315260 6.725846 4.504192 2.443716 7.176252 1.392867 2.776477 8.638050 0.000000 4.544487 2.729254 4.757591 4.129767 6.030932 7.012409 7.955491 3.834492 5.314297 4.596196 6.744126 4.672697 2.442811 7.658892 2.780422 1.390310 9.067321 2.422199 0.000000 5.734498 9.104839 3.738648 3.099624 1.344164 2.210477 1.327182 3.300882 4.097312 4.051221 3.790027 2.516984 4.702548 4.511008 5.658036 5.372514 4.899865 6.945746 6.710371 0.000000 3.984819 1.761809 5.050520 4.997962 6.493161 7.287177 8.565911 4.340308 5.818618 5.426998 7.269662 5.075092 2.800836 7.951954 2.391851 2.387933 9.415101 1.388526 1.388276 7.380351 0.000000 5.801866 10.175624 4.112667 4.554000 2.095486 1.320533 1.363440 4.304022 4.571415 5.173159 3.832654 3.492633 5.731363 3.794538 6.332370 6.740044 3.794238 7.701281 8.043083 2.100993 8.444670 0.000000 4.489827 7.390512 2.062887 3.207231 4.664516 4.901991 5.703618 3.104913 1.092388 2.179759 2.164384 4.413376 3.728207 2.813367 4.297744 4.443722 4.238219 5.342262 5.461306 5.176676 5.830425 5.491947 0.000000 6.085543 7.990333 3.239696 2.053585 4.316712 5.121153 4.844573 3.194589 2.203356 1.088536 2.657494 4.268830 4.112087 4.169456 5.337263 4.207154 5.085884 6.365414 5.437296 4.129730 6.385747 5.340783 2.838635 0.000000 5.116151 6.364262 2.863743 2.086195 4.775473 5.599778 5.951948 2.735510 2.187461 1.093746 3.452822 4.187726 2.988139 4.710789 4.089945 2.930654 5.975010 4.904708 3.974461 5.032239 4.834965 6.192754 2.372782 1.788798 0.000000 5.620015 9.214517 2.714938 2.927975 2.938538 3.107932 2.906246 3.270184 2.141143 2.725851 1.094923 3.663922 4.733520 2.166497 5.644384 5.501829 2.761441 6.971166 6.853064 2.806388 7.473046 3.029745 3.056587 2.670669 3.781174 0.000000 6.330179 9.546900 3.373532 3.743806 4.604607 4.721365 4.598671 4.210273 2.123742 2.805435 1.096709 5.057613 5.407788 2.161088 6.267213 6.034001 2.792367 7.472207 7.273436 4.522017 7.894818 4.678206 2.477923 2.550300 3.589158 1.760856 0.000000 2.756020 6.608642 2.784145 3.329789 2.062279 2.563169 4.224078 2.175345 4.119539 4.396882 4.711164 1.086307 2.724131 5.028261 2.952197 3.861506 6.065050 4.172435 4.867202 3.324769 4.974021 3.798144 4.840419 5.193382 4.907836 4.390190 5.737659 0.000000 4.154117 6.633915 3.360229 2.581350 2.076635 3.277400 3.971082 2.143206 4.305584 3.974720 4.919063 1.089841 2.752243 5.690562 3.604679 3.314383 6.645495 4.667568 4.443358 2.731038 4.998059 4.138513 5.193561 4.569431 4.490861 4.375119 5.773884 1.769258 0.000000 5.453284 9.583968 3.342908 4.978688 5.062356 4.613155 5.441698 4.697687 2.795069 4.246538 2.155217 5.421956 5.694346 1.096657 6.019487 6.710791 2.163633 7.209306 7.802739 5.517119 8.001611 4.854019 2.607083 4.554175 4.828383 3.065703 2.489815 5.656456 6.414994 0.000000 4.543735 9.199277 2.626074 4.381159 3.607265 2.935124 4.140432 3.842231 2.777400 4.176875 2.153443 4.126417 5.013066 1.093683 5.310950 6.198450 2.156953 6.630596 7.369417 4.240038 7.533955 3.315266 3.121341 4.620373 4.947379 2.525321 3.060008 4.247181 5.172067 1.757664 0.000000 4.914433 4.864684 3.820169 2.331747 4.697686 5.858319 6.305505 2.692728 4.073059 2.967132 5.312585 3.611193 2.138871 6.490636 3.368895 1.081478 7.743864 3.857942 2.135641 5.051844 3.366435 6.651847 4.533203 3.609015 2.601392 5.230935 5.752057 4.257919 3.310288 6.825520 6.364355 0.000000 6.960389 11.651694 5.031767 6.438308 5.490136 4.601582 5.036173 6.197559 4.729245 6.029417 3.495201 6.374637 7.460209 2.181118 7.806882 8.565479 1.094022 9.109540 9.775098 5.692575 9.997598 4.280255 4.929187 6.109162 6.860023 3.772976 3.792439 6.557981 7.351793 2.508234 2.503204 8.596202 0.000000 7.516566 11.635895 5.002377 5.915553 5.593493 5.080399 4.923371 6.058840 4.233226 5.275417 2.803112 6.467487 7.378778 2.178702 7.990571 8.267292 1.095107 9.283384 9.524368 5.491204 9.962175 4.628927 4.463895 5.078521 6.113095 3.106689 2.608927 6.918335 7.329066 2.527909 3.074601 8.103845 1.769024 0.000000 6.871152 11.309471 4.544966 5.415868 4.310481 3.613093 3.426574 5.412602 4.216766 5.215931 2.801187 5.415824 6.855924 2.175008 7.458870 7.847749 1.094751 8.828920 9.162811 4.199674 9.579162 2.967268 4.778294 5.137778 6.203541 2.574218 3.162722 5.809329 6.259080 3.077632 2.513683 7.711787 1.768409 1.768331 0.000000 2.788085 2.862825 5.053532 5.848443 6.591005 7.015371 8.751762 4.749306 6.109347 6.249101 7.439406 5.256168 3.420258 7.711050 2.153464 3.857905 9.167863 1.081440 3.403165 7.740178 2.154071 8.295932 6.011401 7.319435 5.853265 7.738000 8.219382 4.744587 5.488655 7.670121 7.089500 4.939368 9.531875 9.862371 9.404532 0.000000 5.626220 2.878609 5.659680 4.726468 6.823299 7.891820 8.639475 4.685614 6.055394 5.137993 7.468463 5.511896 3.419551 8.494925 3.862369 2.152867 9.875991 3.403688 1.081956 7.363148 2.154271 8.853461 6.197715 5.841938 4.426697 7.548427 7.896153 5.802429 5.148927 8.639096 8.283575 2.465527 10.637662 10.261754 9.955248 4.299087 0.000000 6.224566 8.954138 4.167331 2.891508 2.130233 3.236661 2.153386 3.454383 4.378677 3.939915 4.242497 2.840118 4.722759 5.222991 5.844952 5.114515 5.666681 7.037761 6.433615 1.077722 7.270384 3.157777 5.466362 3.884306 4.845954 3.270738 4.819761 3.799942 2.688549 6.175969 5.073874 4.609931 6.547186 6.122817 5.004077 7.921943 6.951488 0.000000 6.416691 11.066204 4.861421 5.541779 3.135528 2.099120 2.154670 5.244532 5.256925 6.026110 4.329499 4.480167 6.653317 3.952922 7.146636 7.726129 3.602743 8.518053 9.015064 3.142372 9.345786 1.078488 6.080258 6.159143 7.050744 3.644027 5.107669 4.651128 5.173375 4.975194 3.483510 7.675901 3.860059 4.473560 2.711984 9.036919 9.856070 4.170635 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4990355 0.1294676 0.1289778 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= 2.33D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 7.53D-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= 613 613 613 613 613 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1817.26681838851 -1817.26681839 1 1.811341334757e+03 -8.610103944467e+03 2.814661788064e+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. 12071 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= 800000000 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= 2.57D+02 6.24D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 4.54D-14 1.00D-09 XBig12= 4.30D+01 9.18D-01. 117 vectors produced by pass 2 Test12= 4.54D-14 1.00D-09 XBig12= 3.07D-01 3.78D-02. 117 vectors produced by pass 3 Test12= 4.54D-14 1.00D-09 XBig12= 1.85D-03 2.80D-03. 117 vectors produced by pass 4 Test12= 4.54D-14 1.00D-09 XBig12= 6.49D-06 2.70D-04. 107 vectors produced by pass 5 Test12= 4.54D-14 1.00D-09 XBig12= 1.53D-08 1.32D-05. 47 vectors produced by pass 6 Test12= 4.54D-14 1.00D-09 XBig12= 2.21D-11 4.07D-07. 3 vectors produced by pass 7 Test12= 4.54D-14 1.00D-09 XBig12= 2.37D-14 9.77D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 742 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 314.85 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 385.456 3.716 233.843 -9.776 14.286 325.257 390.270 4.658 243.368 -7.728 19.626 356.569 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT104052.700S Fri Sep 17 02:32:24 2021 1.12631639e+00 6.27172365e-01 -1.88608938e+00 3.85455872e+02 3.71552916e+00 2.33843065e+02 -9.77590047e+00 1.42859719e+01 3.25257414e+02 -0.0012 0.0018 0.0020 0.6473 4.2729 10.0840 31.3720 42.0348 52.4402 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 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0.000003726 0.000002492 -0.000006085 0.000001751 -0.000000929 -0.000003773 -0.000008771 0.000000162 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 17-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_RS/water/CONF13 #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_RS CONF13 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 2166.8774741862 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 -0.0496049287 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.384485 0.000000 3.054068 6.768662 0.000000 4.597508 6.708887 2.263575 0.000000 4.451039 8.217945 2.877469 2.883461 0.000000 4.512857 8.994497 3.208367 3.959580 1.362934 0.000000 6.498272 10.305473 4.453034 4.203386 2.193268 2.261186 0.000000 3.210354 6.102049 1.420837 1.413652 2.490237 3.357063 4.359035 0.000000 4.389704 7.489037 1.457579 2.321515 3.668683 4.030237 4.672964 2.353604 0.000000 5.040432 7.069364 2.330017 1.439920 3.897533 4.693874 4.895913 2.284832 1.528479 0.000000 5.376070 8.967361 2.448294 3.188351 3.656521 3.705687 3.937194 3.375909 1.521635 2.557881 0.000000 3.453692 6.784053 2.449074 2.380326 1.451105 2.460834 3.604741 1.539836 3.544339 3.576201 4.107354 0.000000 2.778902 4.562617 2.440110 2.440011 3.824470 4.655359 5.831748 1.540490 3.353613 3.099742 4.663644 2.518014 0.000000 5.344595 9.617823 2.984246 4.430821 4.149145 3.673845 4.355794 4.208136 2.556840 3.927099 1.529815 4.715481 5.419923 0.000000 1.766431 4.012408 3.029079 3.759235 4.563098 5.110510 6.685374 2.597316 4.155913 4.271285 5.448163 3.244039 1.401005 5.883673 0.000000 4.046997 4.015187 3.576233 2.747337 4.749895 5.778105 6.605241 2.532750 4.113385 3.350606 5.472074 3.472040 1.398196 6.457273 2.387611 0.000000 6.689232 11.103655 4.383347 5.535198 4.828300 4.153765 4.327728 5.466168 3.911750 5.095057 2.540124 5.724058 6.799474 1.529706 7.313312 7.810590 0.000000 2.683118 2.720039 4.356124 4.872509 5.884047 6.466670 8.024719 3.878647 5.348756 5.315260 6.725846 4.504192 2.443716 7.176252 1.392867 2.776477 8.638050 0.000000 4.544487 2.729254 4.757591 4.129767 6.030932 7.012409 7.955491 3.834492 5.314297 4.596196 6.744126 4.672697 2.442811 7.658892 2.780422 1.390310 9.067321 2.422199 0.000000 5.734498 9.104839 3.738648 3.099624 1.344164 2.210477 1.327182 3.300882 4.097312 4.051221 3.790027 2.516984 4.702548 4.511008 5.658036 5.372514 4.899865 6.945746 6.710371 0.000000 3.984819 1.761809 5.050520 4.997962 6.493161 7.287177 8.565911 4.340308 5.818618 5.426998 7.269662 5.075092 2.800836 7.951954 2.391851 2.387933 9.415101 1.388526 1.388276 7.380351 0.000000 5.801866 10.175624 4.112667 4.554000 2.095486 1.320533 1.363440 4.304022 4.571415 5.173159 3.832654 3.492633 5.731363 3.794538 6.332370 6.740044 3.794238 7.701281 8.043083 2.100993 8.444670 0.000000 4.489827 7.390512 2.062887 3.207231 4.664516 4.901991 5.703618 3.104913 1.092388 2.179759 2.164384 4.413376 3.728207 2.813367 4.297744 4.443722 4.238219 5.342262 5.461306 5.176676 5.830425 5.491947 0.000000 6.085543 7.990333 3.239696 2.053585 4.316712 5.121153 4.844573 3.194589 2.203356 1.088536 2.657494 4.268830 4.112087 4.169456 5.337263 4.207154 5.085884 6.365414 5.437296 4.129730 6.385747 5.340783 2.838635 0.000000 5.116151 6.364262 2.863743 2.086195 4.775473 5.599778 5.951948 2.735510 2.187461 1.093746 3.452822 4.187726 2.988139 4.710789 4.089945 2.930654 5.975010 4.904708 3.974461 5.032239 4.834965 6.192754 2.372782 1.788798 0.000000 5.620015 9.214517 2.714938 2.927975 2.938538 3.107932 2.906246 3.270184 2.141143 2.725851 1.094923 3.663922 4.733520 2.166497 5.644384 5.501829 2.761441 6.971166 6.853064 2.806388 7.473046 3.029745 3.056587 2.670669 3.781174 0.000000 6.330179 9.546900 3.373532 3.743806 4.604607 4.721365 4.598671 4.210273 2.123742 2.805435 1.096709 5.057613 5.407788 2.161088 6.267213 6.034001 2.792367 7.472207 7.273436 4.522017 7.894818 4.678206 2.477923 2.550300 3.589158 1.760856 0.000000 2.756020 6.608642 2.784145 3.329789 2.062279 2.563169 4.224078 2.175345 4.119539 4.396882 4.711164 1.086307 2.724131 5.028261 2.952197 3.861506 6.065050 4.172435 4.867202 3.324769 4.974021 3.798144 4.840419 5.193382 4.907836 4.390190 5.737659 0.000000 4.154117 6.633915 3.360229 2.581350 2.076635 3.277400 3.971082 2.143206 4.305584 3.974720 4.919063 1.089841 2.752243 5.690562 3.604679 3.314383 6.645495 4.667568 4.443358 2.731038 4.998059 4.138513 5.193561 4.569431 4.490861 4.375119 5.773884 1.769258 0.000000 5.453284 9.583968 3.342908 4.978688 5.062356 4.613155 5.441698 4.697687 2.795069 4.246538 2.155217 5.421956 5.694346 1.096657 6.019487 6.710791 2.163633 7.209306 7.802739 5.517119 8.001611 4.854019 2.607083 4.554175 4.828383 3.065703 2.489815 5.656456 6.414994 0.000000 4.543735 9.199277 2.626074 4.381159 3.607265 2.935124 4.140432 3.842231 2.777400 4.176875 2.153443 4.126417 5.013066 1.093683 5.310950 6.198450 2.156953 6.630596 7.369417 4.240038 7.533955 3.315266 3.121341 4.620373 4.947379 2.525321 3.060008 4.247181 5.172067 1.757664 0.000000 4.914433 4.864684 3.820169 2.331747 4.697686 5.858319 6.305505 2.692728 4.073059 2.967132 5.312585 3.611193 2.138871 6.490636 3.368895 1.081478 7.743864 3.857942 2.135641 5.051844 3.366435 6.651847 4.533203 3.609015 2.601392 5.230935 5.752057 4.257919 3.310288 6.825520 6.364355 0.000000 6.960389 11.651694 5.031767 6.438308 5.490136 4.601582 5.036173 6.197559 4.729245 6.029417 3.495201 6.374637 7.460209 2.181118 7.806882 8.565479 1.094022 9.109540 9.775098 5.692575 9.997598 4.280255 4.929187 6.109162 6.860023 3.772976 3.792439 6.557981 7.351793 2.508234 2.503204 8.596202 0.000000 7.516566 11.635895 5.002377 5.915553 5.593493 5.080399 4.923371 6.058840 4.233226 5.275417 2.803112 6.467487 7.378778 2.178702 7.990571 8.267292 1.095107 9.283384 9.524368 5.491204 9.962175 4.628927 4.463895 5.078521 6.113095 3.106689 2.608927 6.918335 7.329066 2.527909 3.074601 8.103845 1.769024 0.000000 6.871152 11.309471 4.544966 5.415868 4.310481 3.613093 3.426574 5.412602 4.216766 5.215931 2.801187 5.415824 6.855924 2.175008 7.458870 7.847749 1.094751 8.828920 9.162811 4.199674 9.579162 2.967268 4.778294 5.137778 6.203541 2.574218 3.162722 5.809329 6.259080 3.077632 2.513683 7.711787 1.768409 1.768331 0.000000 2.788085 2.862825 5.053532 5.848443 6.591005 7.015371 8.751762 4.749306 6.109347 6.249101 7.439406 5.256168 3.420258 7.711050 2.153464 3.857905 9.167863 1.081440 3.403165 7.740178 2.154071 8.295932 6.011401 7.319435 5.853265 7.738000 8.219382 4.744587 5.488655 7.670121 7.089500 4.939368 9.531875 9.862371 9.404532 0.000000 5.626220 2.878609 5.659680 4.726468 6.823299 7.891820 8.639475 4.685614 6.055394 5.137993 7.468463 5.511896 3.419551 8.494925 3.862369 2.152867 9.875991 3.403688 1.081956 7.363148 2.154271 8.853461 6.197715 5.841938 4.426697 7.548427 7.896153 5.802429 5.148927 8.639096 8.283575 2.465527 10.637662 10.261754 9.955248 4.299087 0.000000 6.224566 8.954138 4.167331 2.891508 2.130233 3.236661 2.153386 3.454383 4.378677 3.939915 4.242497 2.840118 4.722759 5.222991 5.844952 5.114515 5.666681 7.037761 6.433615 1.077722 7.270384 3.157777 5.466362 3.884306 4.845954 3.270738 4.819761 3.799942 2.688549 6.175969 5.073874 4.609931 6.547186 6.122817 5.004077 7.921943 6.951488 0.000000 6.416691 11.066204 4.861421 5.541779 3.135528 2.099120 2.154670 5.244532 5.256925 6.026110 4.329499 4.480167 6.653317 3.952922 7.146636 7.726129 3.602743 8.518053 9.015064 3.142372 9.345786 1.078488 6.080258 6.159143 7.050744 3.644027 5.107669 4.651128 5.173375 4.975194 3.483510 7.675901 3.860059 4.473560 2.711984 9.036919 9.856070 4.170635 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4990355 0.1294676 0.1289778 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= 2.33D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 7.53D-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= 613 613 613 613 613 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1817.26681838848 -1817.26681839 1 1.811341337459e+03 -8.610103947805e+03 2.814661788700e+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. PT1350S Fri Sep 17 02:33:31 2021 GINC-DEPAZ12 PAULAPLA 17-Sep-2021 0 Wavefunction propiconazole_RS CONF13 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1817.2668184 RMSD=5.594e-09 Dipole=1.1360365,-0.2154037,1.970353 Quadrupole=-13.4907774,5.5235593,7.9672181,9.5988575,0.2851685,-2.3176891 PG=C01 [X(C15H17Cl2N3O2)] 0 1.1114155957 -0.7198653137 -2.338597358 0 5.8879561462 -0.1661787247 0.0843697766 0 -0.8473432483 -0.8323052972 0.0019050538 0 -0.57018482 0.6018882646 1.7310796467 0 -2.0922969772 1.7228956274 -0.4462735154 0 -2.871287145 1.2004743226 -1.435131733 0 -4.1547141253 2.1447388603 0.1692817925 0 -0.1834052332 0.3615020045 0.3927866081 0 -1.4010573781 -1.4937874129 1.1768007782 0 -0.7958259014 -0.6893815378 2.3269637277 0 -2.9219245097 -1.4672373904 1.1364180307 0 -0.6494990616 1.5678822921 -0.4429757406 0 1.3443789906 0.2059558962 0.271169087 0 -3.5199963873 -2.1566759743 -0.0913105536 0 1.9940366152 -0.261196831 -0.8788431586 0 2.1508149025 0.5733874684 1.352653448 0 -5.047673607 -2.0805441444 -0.1114914146 0 3.3801211088 -0.3804478635 -0.9468745525 0 3.5365427372 0.4663596425 1.3170812757 0 -2.8754126365 2.2686997274 0.5000908251 0 4.1342248099 -0.0158742422 0.160562506 0 -4.093231564 1.4779405265 -1.0183917284 0 -1.0322660664 -2.5220230457 1.1707328619 0 -1.4729992391 -0.554059274 3.1684115204 0 0.151031369 -1.1152470217 2.6710274601 0 -3.2568983605 -0.4259476695 1.1850396605 0 -3.2809105834 -1.9609001441 2.0475699294 0 -0.3225482773 1.4692486226 -1.4742063062 0 -0.2009575961 2.4651132166 -0.0168998134 0 -3.1993679895 -3.2052912245 -0.1074288144 0 -3.1194770939 -1.6910177832 -0.9962355231 0 1.6766241788 0.9491525 2.2490567709 0 -5.4602346447 -2.5780794013 -0.9941780331 0 -5.4784031897 -2.5585537716 0.7746448416 0 -5.3857945186 -1.0394144258 -0.1257078211 0 3.8554827234 -0.7481763616 -1.8459410692 0 4.1331559514 0.7529762786 2.1729623912 0 -2.4796879579 2.7449855943 1.3821556478 0 -4.9645780162 1.2031456342 -1.5914356343 Gaussian 16 17-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_RS/water/CONF13 #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_RS CONF13 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 2166.8774741862 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 -0.0496049287 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.384485 0.000000 3.054068 6.768662 0.000000 4.597508 6.708887 2.263575 0.000000 4.451039 8.217945 2.877469 2.883461 0.000000 4.512857 8.994497 3.208367 3.959580 1.362934 0.000000 6.498272 10.305473 4.453034 4.203386 2.193268 2.261186 0.000000 3.210354 6.102049 1.420837 1.413652 2.490237 3.357063 4.359035 0.000000 4.389704 7.489037 1.457579 2.321515 3.668683 4.030237 4.672964 2.353604 0.000000 5.040432 7.069364 2.330017 1.439920 3.897533 4.693874 4.895913 2.284832 1.528479 0.000000 5.376070 8.967361 2.448294 3.188351 3.656521 3.705687 3.937194 3.375909 1.521635 2.557881 0.000000 3.453692 6.784053 2.449074 2.380326 1.451105 2.460834 3.604741 1.539836 3.544339 3.576201 4.107354 0.000000 2.778902 4.562617 2.440110 2.440011 3.824470 4.655359 5.831748 1.540490 3.353613 3.099742 4.663644 2.518014 0.000000 5.344595 9.617823 2.984246 4.430821 4.149145 3.673845 4.355794 4.208136 2.556840 3.927099 1.529815 4.715481 5.419923 0.000000 1.766431 4.012408 3.029079 3.759235 4.563098 5.110510 6.685374 2.597316 4.155913 4.271285 5.448163 3.244039 1.401005 5.883673 0.000000 4.046997 4.015187 3.576233 2.747337 4.749895 5.778105 6.605241 2.532750 4.113385 3.350606 5.472074 3.472040 1.398196 6.457273 2.387611 0.000000 6.689232 11.103655 4.383347 5.535198 4.828300 4.153765 4.327728 5.466168 3.911750 5.095057 2.540124 5.724058 6.799474 1.529706 7.313312 7.810590 0.000000 2.683118 2.720039 4.356124 4.872509 5.884047 6.466670 8.024719 3.878647 5.348756 5.315260 6.725846 4.504192 2.443716 7.176252 1.392867 2.776477 8.638050 0.000000 4.544487 2.729254 4.757591 4.129767 6.030932 7.012409 7.955491 3.834492 5.314297 4.596196 6.744126 4.672697 2.442811 7.658892 2.780422 1.390310 9.067321 2.422199 0.000000 5.734498 9.104839 3.738648 3.099624 1.344164 2.210477 1.327182 3.300882 4.097312 4.051221 3.790027 2.516984 4.702548 4.511008 5.658036 5.372514 4.899865 6.945746 6.710371 0.000000 3.984819 1.761809 5.050520 4.997962 6.493161 7.287177 8.565911 4.340308 5.818618 5.426998 7.269662 5.075092 2.800836 7.951954 2.391851 2.387933 9.415101 1.388526 1.388276 7.380351 0.000000 5.801866 10.175624 4.112667 4.554000 2.095486 1.320533 1.363440 4.304022 4.571415 5.173159 3.832654 3.492633 5.731363 3.794538 6.332370 6.740044 3.794238 7.701281 8.043083 2.100993 8.444670 0.000000 4.489827 7.390512 2.062887 3.207231 4.664516 4.901991 5.703618 3.104913 1.092388 2.179759 2.164384 4.413376 3.728207 2.813367 4.297744 4.443722 4.238219 5.342262 5.461306 5.176676 5.830425 5.491947 0.000000 6.085543 7.990333 3.239696 2.053585 4.316712 5.121153 4.844573 3.194589 2.203356 1.088536 2.657494 4.268830 4.112087 4.169456 5.337263 4.207154 5.085884 6.365414 5.437296 4.129730 6.385747 5.340783 2.838635 0.000000 5.116151 6.364262 2.863743 2.086195 4.775473 5.599778 5.951948 2.735510 2.187461 1.093746 3.452822 4.187726 2.988139 4.710789 4.089945 2.930654 5.975010 4.904708 3.974461 5.032239 4.834965 6.192754 2.372782 1.788798 0.000000 5.620015 9.214517 2.714938 2.927975 2.938538 3.107932 2.906246 3.270184 2.141143 2.725851 1.094923 3.663922 4.733520 2.166497 5.644384 5.501829 2.761441 6.971166 6.853064 2.806388 7.473046 3.029745 3.056587 2.670669 3.781174 0.000000 6.330179 9.546900 3.373532 3.743806 4.604607 4.721365 4.598671 4.210273 2.123742 2.805435 1.096709 5.057613 5.407788 2.161088 6.267213 6.034001 2.792367 7.472207 7.273436 4.522017 7.894818 4.678206 2.477923 2.550300 3.589158 1.760856 0.000000 2.756020 6.608642 2.784145 3.329789 2.062279 2.563169 4.224078 2.175345 4.119539 4.396882 4.711164 1.086307 2.724131 5.028261 2.952197 3.861506 6.065050 4.172435 4.867202 3.324769 4.974021 3.798144 4.840419 5.193382 4.907836 4.390190 5.737659 0.000000 4.154117 6.633915 3.360229 2.581350 2.076635 3.277400 3.971082 2.143206 4.305584 3.974720 4.919063 1.089841 2.752243 5.690562 3.604679 3.314383 6.645495 4.667568 4.443358 2.731038 4.998059 4.138513 5.193561 4.569431 4.490861 4.375119 5.773884 1.769258 0.000000 5.453284 9.583968 3.342908 4.978688 5.062356 4.613155 5.441698 4.697687 2.795069 4.246538 2.155217 5.421956 5.694346 1.096657 6.019487 6.710791 2.163633 7.209306 7.802739 5.517119 8.001611 4.854019 2.607083 4.554175 4.828383 3.065703 2.489815 5.656456 6.414994 0.000000 4.543735 9.199277 2.626074 4.381159 3.607265 2.935124 4.140432 3.842231 2.777400 4.176875 2.153443 4.126417 5.013066 1.093683 5.310950 6.198450 2.156953 6.630596 7.369417 4.240038 7.533955 3.315266 3.121341 4.620373 4.947379 2.525321 3.060008 4.247181 5.172067 1.757664 0.000000 4.914433 4.864684 3.820169 2.331747 4.697686 5.858319 6.305505 2.692728 4.073059 2.967132 5.312585 3.611193 2.138871 6.490636 3.368895 1.081478 7.743864 3.857942 2.135641 5.051844 3.366435 6.651847 4.533203 3.609015 2.601392 5.230935 5.752057 4.257919 3.310288 6.825520 6.364355 0.000000 6.960389 11.651694 5.031767 6.438308 5.490136 4.601582 5.036173 6.197559 4.729245 6.029417 3.495201 6.374637 7.460209 2.181118 7.806882 8.565479 1.094022 9.109540 9.775098 5.692575 9.997598 4.280255 4.929187 6.109162 6.860023 3.772976 3.792439 6.557981 7.351793 2.508234 2.503204 8.596202 0.000000 7.516566 11.635895 5.002377 5.915553 5.593493 5.080399 4.923371 6.058840 4.233226 5.275417 2.803112 6.467487 7.378778 2.178702 7.990571 8.267292 1.095107 9.283384 9.524368 5.491204 9.962175 4.628927 4.463895 5.078521 6.113095 3.106689 2.608927 6.918335 7.329066 2.527909 3.074601 8.103845 1.769024 0.000000 6.871152 11.309471 4.544966 5.415868 4.310481 3.613093 3.426574 5.412602 4.216766 5.215931 2.801187 5.415824 6.855924 2.175008 7.458870 7.847749 1.094751 8.828920 9.162811 4.199674 9.579162 2.967268 4.778294 5.137778 6.203541 2.574218 3.162722 5.809329 6.259080 3.077632 2.513683 7.711787 1.768409 1.768331 0.000000 2.788085 2.862825 5.053532 5.848443 6.591005 7.015371 8.751762 4.749306 6.109347 6.249101 7.439406 5.256168 3.420258 7.711050 2.153464 3.857905 9.167863 1.081440 3.403165 7.740178 2.154071 8.295932 6.011401 7.319435 5.853265 7.738000 8.219382 4.744587 5.488655 7.670121 7.089500 4.939368 9.531875 9.862371 9.404532 0.000000 5.626220 2.878609 5.659680 4.726468 6.823299 7.891820 8.639475 4.685614 6.055394 5.137993 7.468463 5.511896 3.419551 8.494925 3.862369 2.152867 9.875991 3.403688 1.081956 7.363148 2.154271 8.853461 6.197715 5.841938 4.426697 7.548427 7.896153 5.802429 5.148927 8.639096 8.283575 2.465527 10.637662 10.261754 9.955248 4.299087 0.000000 6.224566 8.954138 4.167331 2.891508 2.130233 3.236661 2.153386 3.454383 4.378677 3.939915 4.242497 2.840118 4.722759 5.222991 5.844952 5.114515 5.666681 7.037761 6.433615 1.077722 7.270384 3.157777 5.466362 3.884306 4.845954 3.270738 4.819761 3.799942 2.688549 6.175969 5.073874 4.609931 6.547186 6.122817 5.004077 7.921943 6.951488 0.000000 6.416691 11.066204 4.861421 5.541779 3.135528 2.099120 2.154670 5.244532 5.256925 6.026110 4.329499 4.480167 6.653317 3.952922 7.146636 7.726129 3.602743 8.518053 9.015064 3.142372 9.345786 1.078488 6.080258 6.159143 7.050744 3.644027 5.107669 4.651128 5.173375 4.975194 3.483510 7.675901 3.860059 4.473560 2.711984 9.036919 9.856070 4.170635 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4990355 0.1294676 0.1289778 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= 2.33D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 7.53D-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= 613 613 613 613 613 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1817.26681838848 -1817.26681839 1 1.811341337459e+03 -8.610103947805e+03 2.814661788700e+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 5.0155 247.20 0.0028 0.000 87 90 -0.26280 88 90 -0.33235 89 90 0.15284 89 91 0.52843 -1817.08250129 2 Singlet-A 5.4784 226.32 0.1295 0.000 87 90 -0.12432 87 91 0.15899 88 90 0.27605 88 91 0.18933 89 90 0.56443 89 91 -0.10482 3 Singlet-A 5.5292 224.24 0.0549 0.000 86 90 -0.22001 87 90 0.46311 88 90 -0.37703 88 91 0.11652 89 90 0.24700 4 Singlet-A 5.6593 219.08 0.0037 0.000 86 91 0.23290 87 91 -0.43897 88 91 0.49281 5 Singlet-A 5.7586 215.30 0.0021 0.000 89 92 0.50180 89 93 0.47469 6 Singlet-A 5.9437 208.60 0.0556 0.000 85 90 0.40596 86 90 0.48908 88 90 -0.22013 89 91 -0.13608 7 Singlet-A 6.0022 206.56 0.4636 0.000 85 90 -0.16430 86 90 0.33400 87 90 0.36961 87 91 -0.15212 88 90 0.16636 88 91 -0.16787 89 91 0.29515 8 Singlet-A 6.0234 205.84 0.0315 0.000 85 91 0.10580 87 90 -0.12719 87 91 -0.11144 87 92 0.27893 87 93 0.26607 88 90 -0.10089 88 92 0.36883 88 93 0.32465 89 91 -0.11407 9 Singlet-A 6.0530 204.83 0.1466 0.000 85 90 0.16130 85 91 -0.29816 86 91 -0.19167 87 90 0.10800 87 91 0.28485 87 93 0.10987 88 90 0.13760 88 91 0.30766 88 92 0.13157 88 93 0.16229 89 90 -0.17845 89 91 0.13161 10 Singlet-A 6.0838 203.80 0.0297 0.000 85 91 0.20080 86 91 0.54799 87 91 0.31667 88 90 0.11106 89 91 0.11167 PT45657.800S Fri Sep 17 03:08:42 2021 GINC-DEPAZ12 PAULAPLA 17-Sep-2021 0 Electronic spectrum propiconazole_RS CONF13 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1817.2668184 RMSD=5.348e-09 PG=C01 [X(C15H17Cl2N3O2)] 0 1.1114155957 -0.7198653137 -2.338597358 0 5.8879561462 -0.1661787247 0.0843697766 0 -0.8473432483 -0.8323052972 0.0019050538 0 -0.57018482 0.6018882646 1.7310796467 0 -2.0922969772 1.7228956274 -0.4462735154 0 -2.871287145 1.2004743226 -1.435131733 0 -4.1547141253 2.1447388603 0.1692817925 0 -0.1834052332 0.3615020045 0.3927866081 0 -1.4010573781 -1.4937874129 1.1768007782 0 -0.7958259014 -0.6893815378 2.3269637277 0 -2.9219245097 -1.4672373904 1.1364180307 0 -0.6494990616 1.5678822921 -0.4429757406 0 1.3443789906 0.2059558962 0.271169087 0 -3.5199963873 -2.1566759743 -0.0913105536 0 1.9940366152 -0.261196831 -0.8788431586 0 2.1508149025 0.5733874684 1.352653448 0 -5.047673607 -2.0805441444 -0.1114914146 0 3.3801211088 -0.3804478635 -0.9468745525 0 3.5365427372 0.4663596425 1.3170812757 0 -2.8754126365 2.2686997274 0.5000908251 0 4.1342248099 -0.0158742422 0.160562506 0 -4.093231564 1.4779405265 -1.0183917284 0 -1.0322660664 -2.5220230457 1.1707328619 0 -1.4729992391 -0.554059274 3.1684115204 0 0.151031369 -1.1152470217 2.6710274601 0 -3.2568983605 -0.4259476695 1.1850396605 0 -3.2809105834 -1.9609001441 2.0475699294 0 -0.3225482773 1.4692486226 -1.4742063062 0 -0.2009575961 2.4651132166 -0.0168998134 0 -3.1993679895 -3.2052912245 -0.1074288144 0 -3.1194770939 -1.6910177832 -0.9962355231 0 1.6766241788 0.9491525 2.2490567709 0 -5.4602346447 -2.5780794013 -0.9941780331 0 -5.4784031897 -2.5585537716 0.7746448416 0 -5.3857945186 -1.0394144258 -0.1257078211 0 3.8554827234 -0.7481763616 -1.8459410692 0 4.1331559514 0.7529762786 2.1729623912 0 -2.4796879579 2.7449855943 1.3821556478 0 -4.9645780162 1.2031456342 -1.5914356343 Gaussian 16 17-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_RS/water/CONF13 #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_RS CONF13 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 2166.8774741862 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 -0.0496049287 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.384485 0.000000 3.054068 6.768662 0.000000 4.597508 6.708887 2.263575 0.000000 4.451039 8.217945 2.877469 2.883461 0.000000 4.512857 8.994497 3.208367 3.959580 1.362934 0.000000 6.498272 10.305473 4.453034 4.203386 2.193268 2.261186 0.000000 3.210354 6.102049 1.420837 1.413652 2.490237 3.357063 4.359035 0.000000 4.389704 7.489037 1.457579 2.321515 3.668683 4.030237 4.672964 2.353604 0.000000 5.040432 7.069364 2.330017 1.439920 3.897533 4.693874 4.895913 2.284832 1.528479 0.000000 5.376070 8.967361 2.448294 3.188351 3.656521 3.705687 3.937194 3.375909 1.521635 2.557881 0.000000 3.453692 6.784053 2.449074 2.380326 1.451105 2.460834 3.604741 1.539836 3.544339 3.576201 4.107354 0.000000 2.778902 4.562617 2.440110 2.440011 3.824470 4.655359 5.831748 1.540490 3.353613 3.099742 4.663644 2.518014 0.000000 5.344595 9.617823 2.984246 4.430821 4.149145 3.673845 4.355794 4.208136 2.556840 3.927099 1.529815 4.715481 5.419923 0.000000 1.766431 4.012408 3.029079 3.759235 4.563098 5.110510 6.685374 2.597316 4.155913 4.271285 5.448163 3.244039 1.401005 5.883673 0.000000 4.046997 4.015187 3.576233 2.747337 4.749895 5.778105 6.605241 2.532750 4.113385 3.350606 5.472074 3.472040 1.398196 6.457273 2.387611 0.000000 6.689232 11.103655 4.383347 5.535198 4.828300 4.153765 4.327728 5.466168 3.911750 5.095057 2.540124 5.724058 6.799474 1.529706 7.313312 7.810590 0.000000 2.683118 2.720039 4.356124 4.872509 5.884047 6.466670 8.024719 3.878647 5.348756 5.315260 6.725846 4.504192 2.443716 7.176252 1.392867 2.776477 8.638050 0.000000 4.544487 2.729254 4.757591 4.129767 6.030932 7.012409 7.955491 3.834492 5.314297 4.596196 6.744126 4.672697 2.442811 7.658892 2.780422 1.390310 9.067321 2.422199 0.000000 5.734498 9.104839 3.738648 3.099624 1.344164 2.210477 1.327182 3.300882 4.097312 4.051221 3.790027 2.516984 4.702548 4.511008 5.658036 5.372514 4.899865 6.945746 6.710371 0.000000 3.984819 1.761809 5.050520 4.997962 6.493161 7.287177 8.565911 4.340308 5.818618 5.426998 7.269662 5.075092 2.800836 7.951954 2.391851 2.387933 9.415101 1.388526 1.388276 7.380351 0.000000 5.801866 10.175624 4.112667 4.554000 2.095486 1.320533 1.363440 4.304022 4.571415 5.173159 3.832654 3.492633 5.731363 3.794538 6.332370 6.740044 3.794238 7.701281 8.043083 2.100993 8.444670 0.000000 4.489827 7.390512 2.062887 3.207231 4.664516 4.901991 5.703618 3.104913 1.092388 2.179759 2.164384 4.413376 3.728207 2.813367 4.297744 4.443722 4.238219 5.342262 5.461306 5.176676 5.830425 5.491947 0.000000 6.085543 7.990333 3.239696 2.053585 4.316712 5.121153 4.844573 3.194589 2.203356 1.088536 2.657494 4.268830 4.112087 4.169456 5.337263 4.207154 5.085884 6.365414 5.437296 4.129730 6.385747 5.340783 2.838635 0.000000 5.116151 6.364262 2.863743 2.086195 4.775473 5.599778 5.951948 2.735510 2.187461 1.093746 3.452822 4.187726 2.988139 4.710789 4.089945 2.930654 5.975010 4.904708 3.974461 5.032239 4.834965 6.192754 2.372782 1.788798 0.000000 5.620015 9.214517 2.714938 2.927975 2.938538 3.107932 2.906246 3.270184 2.141143 2.725851 1.094923 3.663922 4.733520 2.166497 5.644384 5.501829 2.761441 6.971166 6.853064 2.806388 7.473046 3.029745 3.056587 2.670669 3.781174 0.000000 6.330179 9.546900 3.373532 3.743806 4.604607 4.721365 4.598671 4.210273 2.123742 2.805435 1.096709 5.057613 5.407788 2.161088 6.267213 6.034001 2.792367 7.472207 7.273436 4.522017 7.894818 4.678206 2.477923 2.550300 3.589158 1.760856 0.000000 2.756020 6.608642 2.784145 3.329789 2.062279 2.563169 4.224078 2.175345 4.119539 4.396882 4.711164 1.086307 2.724131 5.028261 2.952197 3.861506 6.065050 4.172435 4.867202 3.324769 4.974021 3.798144 4.840419 5.193382 4.907836 4.390190 5.737659 0.000000 4.154117 6.633915 3.360229 2.581350 2.076635 3.277400 3.971082 2.143206 4.305584 3.974720 4.919063 1.089841 2.752243 5.690562 3.604679 3.314383 6.645495 4.667568 4.443358 2.731038 4.998059 4.138513 5.193561 4.569431 4.490861 4.375119 5.773884 1.769258 0.000000 5.453284 9.583968 3.342908 4.978688 5.062356 4.613155 5.441698 4.697687 2.795069 4.246538 2.155217 5.421956 5.694346 1.096657 6.019487 6.710791 2.163633 7.209306 7.802739 5.517119 8.001611 4.854019 2.607083 4.554175 4.828383 3.065703 2.489815 5.656456 6.414994 0.000000 4.543735 9.199277 2.626074 4.381159 3.607265 2.935124 4.140432 3.842231 2.777400 4.176875 2.153443 4.126417 5.013066 1.093683 5.310950 6.198450 2.156953 6.630596 7.369417 4.240038 7.533955 3.315266 3.121341 4.620373 4.947379 2.525321 3.060008 4.247181 5.172067 1.757664 0.000000 4.914433 4.864684 3.820169 2.331747 4.697686 5.858319 6.305505 2.692728 4.073059 2.967132 5.312585 3.611193 2.138871 6.490636 3.368895 1.081478 7.743864 3.857942 2.135641 5.051844 3.366435 6.651847 4.533203 3.609015 2.601392 5.230935 5.752057 4.257919 3.310288 6.825520 6.364355 0.000000 6.960389 11.651694 5.031767 6.438308 5.490136 4.601582 5.036173 6.197559 4.729245 6.029417 3.495201 6.374637 7.460209 2.181118 7.806882 8.565479 1.094022 9.109540 9.775098 5.692575 9.997598 4.280255 4.929187 6.109162 6.860023 3.772976 3.792439 6.557981 7.351793 2.508234 2.503204 8.596202 0.000000 7.516566 11.635895 5.002377 5.915553 5.593493 5.080399 4.923371 6.058840 4.233226 5.275417 2.803112 6.467487 7.378778 2.178702 7.990571 8.267292 1.095107 9.283384 9.524368 5.491204 9.962175 4.628927 4.463895 5.078521 6.113095 3.106689 2.608927 6.918335 7.329066 2.527909 3.074601 8.103845 1.769024 0.000000 6.871152 11.309471 4.544966 5.415868 4.310481 3.613093 3.426574 5.412602 4.216766 5.215931 2.801187 5.415824 6.855924 2.175008 7.458870 7.847749 1.094751 8.828920 9.162811 4.199674 9.579162 2.967268 4.778294 5.137778 6.203541 2.574218 3.162722 5.809329 6.259080 3.077632 2.513683 7.711787 1.768409 1.768331 0.000000 2.788085 2.862825 5.053532 5.848443 6.591005 7.015371 8.751762 4.749306 6.109347 6.249101 7.439406 5.256168 3.420258 7.711050 2.153464 3.857905 9.167863 1.081440 3.403165 7.740178 2.154071 8.295932 6.011401 7.319435 5.853265 7.738000 8.219382 4.744587 5.488655 7.670121 7.089500 4.939368 9.531875 9.862371 9.404532 0.000000 5.626220 2.878609 5.659680 4.726468 6.823299 7.891820 8.639475 4.685614 6.055394 5.137993 7.468463 5.511896 3.419551 8.494925 3.862369 2.152867 9.875991 3.403688 1.081956 7.363148 2.154271 8.853461 6.197715 5.841938 4.426697 7.548427 7.896153 5.802429 5.148927 8.639096 8.283575 2.465527 10.637662 10.261754 9.955248 4.299087 0.000000 6.224566 8.954138 4.167331 2.891508 2.130233 3.236661 2.153386 3.454383 4.378677 3.939915 4.242497 2.840118 4.722759 5.222991 5.844952 5.114515 5.666681 7.037761 6.433615 1.077722 7.270384 3.157777 5.466362 3.884306 4.845954 3.270738 4.819761 3.799942 2.688549 6.175969 5.073874 4.609931 6.547186 6.122817 5.004077 7.921943 6.951488 0.000000 6.416691 11.066204 4.861421 5.541779 3.135528 2.099120 2.154670 5.244532 5.256925 6.026110 4.329499 4.480167 6.653317 3.952922 7.146636 7.726129 3.602743 8.518053 9.015064 3.142372 9.345786 1.078488 6.080258 6.159143 7.050744 3.644027 5.107669 4.651128 5.173375 4.975194 3.483510 7.675901 3.860059 4.473560 2.711984 9.036919 9.856070 4.170635 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4990355 0.1294676 0.1289778 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 1027 RedAO= T EigKep= 1.05D-06 NBF= 1027 NBsUse= 1024 1.00D-06 EigRej= 4.96D-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= 1129 1129 1129 1129 1129 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1817.27135291420 -1817.33686304456 -0.065510130360 -1817.33680451520 0.000058529366 -1817.33731934642 -0.000514831219 -1817.33735221850 -0.000032872085 -1817.33735614420 -0.000003925696 -1817.33735656388 -0.000000419684 -1817.33735659464 -0.000000030760 -1817.33735659953 -0.000000004889 -1817.33735659997 -0.000000000439 -1817.33735659988 0.000000000094 -1817.33735660006 -0.000000000189 -1817.33735660 12 1.811023050037e+03 -8.610208592912e+03 2.815014183018e+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. PT41927.700S Fri Sep 17 03:38:51 2021 GINC-DEPAZ12 PAULAPLA 17-Sep-2021 0 Single Point propiconazole_RS CONF13 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1817.3373566 RMSD=5.668e-09 Dipole=1.113949,-0.1956926,1.9328526 Quadrupole=-13.6309426,5.7525372,7.8784054,9.4351617,0.2942173,-2.176559 PG=C01 [X(C15H17Cl2N3O2)] 0 1.1114155957 -0.7198653137 -2.338597358 0 5.8879561462 -0.1661787247 0.0843697766 0 -0.8473432483 -0.8323052972 0.0019050538 0 -0.57018482 0.6018882646 1.7310796467 0 -2.0922969772 1.7228956274 -0.4462735154 0 -2.871287145 1.2004743226 -1.435131733 0 -4.1547141253 2.1447388603 0.1692817925 0 -0.1834052332 0.3615020045 0.3927866081 0 -1.4010573781 -1.4937874129 1.1768007782 0 -0.7958259014 -0.6893815378 2.3269637277 0 -2.9219245097 -1.4672373904 1.1364180307 0 -0.6494990616 1.5678822921 -0.4429757406 0 1.3443789906 0.2059558962 0.271169087 0 -3.5199963873 -2.1566759743 -0.0913105536 0 1.9940366152 -0.261196831 -0.8788431586 0 2.1508149025 0.5733874684 1.352653448 0 -5.047673607 -2.0805441444 -0.1114914146 0 3.3801211088 -0.3804478635 -0.9468745525 0 3.5365427372 0.4663596425 1.3170812757 0 -2.8754126365 2.2686997274 0.5000908251 0 4.1342248099 -0.0158742422 0.160562506 0 -4.093231564 1.4779405265 -1.0183917284 0 -1.0322660664 -2.5220230457 1.1707328619 0 -1.4729992391 -0.554059274 3.1684115204 0 0.151031369 -1.1152470217 2.6710274601 0 -3.2568983605 -0.4259476695 1.1850396605 0 -3.2809105834 -1.9609001441 2.0475699294 0 -0.3225482773 1.4692486226 -1.4742063062 0 -0.2009575961 2.4651132166 -0.0168998134 0 -3.1993679895 -3.2052912245 -0.1074288144 0 -3.1194770939 -1.6910177832 -0.9962355231 0 1.6766241788 0.9491525 2.2490567709 0 -5.4602346447 -2.5780794013 -0.9941780331 0 -5.4784031897 -2.5585537716 0.7746448416 0 -5.3857945186 -1.0394144258 -0.1257078211 0 3.8554827234 -0.7481763616 -1.8459410692 0 4.1331559514 0.7529762786 2.1729623912 0 -2.4796879579 2.7449855943 1.3821556478 0 -4.9645780162 1.2031456342 -1.5914356343