Gaussian 16 GINC-BELVIS4 PAULAPLA Optimization propiconazole_RS CONF18 water EM64L-G16RevC.01 17-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-2651655/Gau-7696.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2651655/" chk=/home/paulapla/almacen/ADAMA/censo_results/propiconazole_RS/water/CONF18/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 CONF18 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 1.7328 1.7275 1.3887 1.4219 1.4029 1.4176 1.3373 1.4378 1.3339 1.3072 1.3101 1.3473 1.5377 1.5258 1.5212 1.5123 1.0976 1.0951 1.0901 1.5226 1.0951 1.0945 1.0884 1.0883 1.3949 1.3915 1.5209 1.0939 1.0927 1.3868 1.3847 1.08 1.0916 1.0917 1.0905 1.3836 1.081 1.3829 1.0808 1.078 1.0787 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 8 8 6 6 12 5 20 3 3 3 4 4 12 3 3 3 10 10 11 4 4 4 9 9 24 9 9 9 14 14 26 5 5 5 8 8 28 8 8 15 11 11 11 17 17 30 1 1 13 13 13 19 14 14 14 33 33 34 15 15 21 16 16 21 5 5 7 2 2 18 6 6 7 3 4 5 5 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 9 10 12 20 20 22 22 4 12 13 12 13 13 10 11 23 11 23 23 9 24 25 24 25 25 14 26 27 26 27 27 8 28 29 28 29 29 15 16 16 17 30 31 30 31 31 13 18 18 19 32 32 33 34 35 34 35 35 21 36 36 21 37 37 7 38 38 18 19 19 7 39 39 109.647 109.7756 122.5371 109.6444 127.0213 102.2779 101.9078 107.234 108.9385 111.8346 109.1738 109.7474 109.8449 102.3745 109.8666 109.5936 113.8437 110.6873 110.1811 104.1657 110.0496 109.5909 111.7605 112.5966 108.6019 114.177 108.946 107.4832 109.7671 109.7445 106.4152 110.833 108.1983 109.2372 111.1064 109.9652 107.4096 122.7324 120.0839 117.1723 111.9319 109.6704 109.4378 109.6986 109.4752 106.4757 122.0067 116.142 121.8496 122.1971 119.5961 118.2065 111.4702 111.2286 111.4618 107.4697 107.5313 107.4673 118.9692 120.2765 120.7543 118.825 120.1302 121.0447 110.6208 123.0165 126.3457 119.1378 119.8821 120.98 115.5245 121.4246 123.0468 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 -17.7034 -135.7372 102.6536 25.774 147.0608 -91.7419 0.9394 118.8201 -120.7358 14.597 -105.3458 135.2924 -171.6309 -1.2013 85.1484 -152.8006 -36.1657 -83.5416 38.5094 155.1443 1.6986 -179.7133 171.5878 -9.8241 0.3651 -178.912 -1.3497 -179.8798 0.6041 179.8682 49.8286 -70.507 170.7129 -66.9755 172.6889 53.9088 172.6401 52.3046 -66.4756 47.3607 -133.9049 166.2391 -15.0265 -73.7247 105.0097 -23.9782 94.8031 -142.6388 -142.4902 -23.709 98.8492 92.7548 -148.464 -25.9058 59.7763 -63.3206 -178.2421 173.9071 50.8102 -64.1113 -61.0675 175.8356 60.9141 179.3571 57.3637 -59.094 -57.9923 -179.9857 63.5566 58.6255 -63.3679 -179.8256 0.2112 179.7212 -178.5579 0.9522 -179.544 0.6576 -0.7407 179.4609 -60.5121 59.4118 179.327 61.4651 -178.611 -58.6958 177.9605 -62.1156 57.7996 179.0557 -0.9731 -0.4814 179.4898 0.0618 -179.803 179.8629 -0.0019 179.8679 -0.2414 -0.1032 179.7875 -179.6639 0.4462 0.1997 -179.6902 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2179.3633333011 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= 2.34D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 7.17D-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) 0.00355 0.00400 0.00448 0.00491 0.00502 0.00541 0.00825 0.01073 0.01584 0.01817 0.02201 0.02248 0.02266 0.02284 0.02302 0.02305 0.02311 0.02633 0.02651 0.03445 0.03592 0.03613 0.03655 0.04060 0.04540 0.04812 0.04883 0.04927 0.05115 0.05479 0.05560 0.05577 0.05614 0.05802 0.06841 0.08336 0.08362 0.08540 0.09249 0.09809 0.10230 0.11044 0.11366 0.12192 0.12269 0.12792 0.14993 0.15738 0.15974 0.16000 0.16000 0.16001 0.16009 0.16010 0.16031 0.16700 0.20093 0.21107 0.21856 0.21994 0.22064 0.22416 0.23270 0.24055 0.24322 0.24833 0.25004 0.25646 0.26577 0.27606 0.29178 0.30097 0.30289 0.31019 0.31340 0.32421 0.33149 0.33930 0.34249 0.34303 0.34319 0.34408 0.34506 0.34623 0.34687 0.34781 0.34815 0.35034 0.35178 0.35824 0.35899 0.35950 0.36142 0.36264 0.37945 0.37964 0.38990 0.40030 0.41172 0.43131 0.44488 0.45208 0.47912 0.48419 0.49070 0.49605 0.53070 0.53380 0.57472 0.60965 0.68083 -4.25795223e-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 3.34019 3.32906 2.67346 2.74049 2.69431 2.72373 2.57694 2.74408 2.54144 2.49551 2.50685 2.57624 2.91713 2.90097 2.86973 2.86169 2.07210 2.06910 2.05863 2.89351 2.07073 2.07164 2.05530 2.05618 2.64930 2.64311 2.89004 2.07157 2.06914 2.63201 2.62769 2.04216 2.06926 2.06918 2.06710 2.62344 2.04314 2.62300 2.04486 2.03601 2.03870 1.89032 1.89512 2.13105 1.91014 2.23184 1.79096 1.79134 1.86160 1.90116 1.95432 1.90439 1.91265 1.92805 1.76579 1.91056 1.89305 2.01986 1.92516 1.93869 1.79907 1.91755 1.88952 1.94782 1.98113 1.92363 1.98028 1.89306 1.87808 1.92281 1.91545 1.87047 1.94222 1.89327 1.89292 1.92555 1.90448 1.90479 2.15552 2.08469 2.04284 1.96022 1.90454 1.90610 1.91648 1.91358 1.86019 2.13822 2.01622 2.12875 2.13525 2.07171 2.07622 1.93805 1.93710 1.94340 1.87926 1.88202 1.88137 2.07148 2.10231 2.10939 2.06848 2.10422 2.11047 1.92714 2.14231 2.21360 2.07467 2.08905 2.11946 2.00499 2.12490 2.15323 -0.31062 -2.36388 1.78159 0.55819 2.69841 -1.46691 -0.09074 1.96039 -2.20965 0.42916 -1.64895 2.53272 -3.01479 -0.01476 1.60633 -2.55548 -0.48871 -1.36590 0.75547 2.82224 0.02058 -3.13723 3.01017 -0.14765 0.00460 -3.12530 -0.01644 -3.14099 0.00720 3.13689 1.01736 -1.08510 3.10554 -1.00863 -3.11109 1.07955 -3.11236 1.06837 -1.02418 0.88159 -2.27837 2.94366 -0.21630 -1.24073 1.88249 -0.58837 1.46860 -2.62806 -2.65103 -0.59406 1.59247 1.41287 -2.81334 -0.62681 1.13414 -1.00849 -3.02653 3.11478 0.97214 -1.04589 -0.95592 -3.09855 1.16659 3.12467 0.99535 -1.03179 -1.03238 3.12149 1.09435 1.02318 -1.10614 -3.13328 -0.00048 3.13988 -3.12412 0.01625 -3.13622 0.00973 -0.01183 3.13413 -1.04626 1.04349 3.13948 1.07625 -3.11718 -1.02119 3.11446 -1.07897 1.01701 3.13112 -0.01115 -0.00933 3.13158 0.00060 -3.13797 3.13782 -0.00075 3.14039 -0.00271 -0.00051 3.13957 -3.13615 0.00696 0.00240 -3.13767 -0.00000 -0.00001 0.00002 -0.00002 -0.00003 0.00000 -0.00000 -0.00001 0.00001 0.00002 0.00002 0.00001 -0.00001 0.00002 0.00001 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00004 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 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0.00001 0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00001 0.00013 0.00013 0.00014 0.00012 0.00012 0.00013 0.00012 0.00012 0.00014 0.00000 0.00002 0.00000 0.00002 -0.00002 0.00002 -0.00002 0.00002 0.00006 0.00004 0.00006 0.00005 0.00003 0.00005 0.00004 0.00002 0.00004 0.00001 -0.00001 -0.00001 -0.00003 -0.00000 -0.00004 -0.00004 -0.00008 -0.00002 -0.00001 0.00001 0.00001 0.00002 0.00001 0.00006 0.00006 -0.00000 -0.00002 0.00003 -0.00004 -0.00009 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00000 -0.00002 0.00004 0.00002 0.00000 0.00001 0.00001 -0.00000 -0.00001 0.00002 0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00001 -0.00002 -0.00000 0.00000 0.00001 -0.00012 0.00004 -0.00003 0.00007 0.00003 -0.00001 -0.00002 0.00001 -0.00001 -0.00000 0.00003 0.00001 -0.00003 0.00001 -0.00003 0.00005 -0.00001 0.00002 -0.00005 0.00003 0.00000 0.00002 -0.00003 -0.00011 0.00006 0.00002 0.00001 0.00003 -0.00001 0.00004 -0.00003 -0.00001 0.00002 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00002 -0.00000 0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00000 -0.00019 -0.00009 -0.00007 0.00008 0.00005 0.00008 0.00021 0.00006 0.00011 -0.00016 -0.00012 -0.00009 0.00010 0.00008 -0.00020 -0.00022 -0.00018 -0.00018 -0.00020 -0.00017 -0.00007 0.00005 -0.00008 0.00004 -0.00008 -0.00001 0.00002 -0.00011 0.00004 -0.00003 0.00007 0.00006 0.00004 0.00014 0.00013 0.00012 0.00006 0.00005 0.00003 -0.00010 -0.00008 -0.00001 0.00000 0.00001 0.00003 0.00005 0.00000 0.00000 0.00008 0.00004 0.00004 0.00005 0.00001 0.00001 0.00018 0.00020 0.00024 0.00015 0.00017 0.00021 0.00017 0.00018 0.00023 0.00023 0.00023 0.00024 0.00019 0.00018 0.00020 0.00016 0.00016 0.00017 0.00004 0.00007 0.00002 0.00005 -0.00005 -0.00001 -0.00004 0.00000 0.00004 0.00004 0.00004 0.00005 0.00004 0.00005 0.00003 0.00002 0.00003 -0.00000 -0.00001 -0.00003 -0.00004 0.00000 0.00001 -0.00004 -0.00003 -0.00001 -0.00000 -0.00000 0.00000 0.00002 0.00002 0.00002 0.00001 3.34018 3.32904 2.67349 2.74045 2.69422 2.72373 2.57692 2.74406 2.54143 2.49551 2.50686 2.57623 2.91711 2.90101 2.86974 2.86169 2.07211 2.06911 2.05863 2.89350 2.07074 2.07164 2.05530 2.05618 2.64930 2.64312 2.89004 2.07157 2.06915 2.63202 2.62769 2.04216 2.06926 2.06918 2.06710 2.62344 2.04314 2.62301 2.04486 2.03602 2.03870 1.89030 1.89514 2.13105 1.91015 2.23182 1.79096 1.79134 1.86160 1.90104 1.95437 1.90436 1.91273 1.92808 1.76578 1.91054 1.89306 2.01985 1.92516 1.93873 1.79908 1.91752 1.88953 1.94779 1.98118 1.92361 1.98031 1.89301 1.87810 1.92281 1.91547 1.87044 1.94211 1.89333 1.89294 1.92555 1.90452 1.90478 2.15555 2.08466 2.04283 1.96024 1.90454 1.90609 1.91647 1.91358 1.86018 2.13823 2.01621 2.12875 2.13525 2.07172 2.07621 1.93805 1.93710 1.94342 1.87925 1.88201 1.88137 2.07150 2.10230 2.10939 2.06849 2.10422 2.11047 1.92713 2.14233 2.21359 2.07468 2.08906 2.11944 2.00499 2.12490 2.15324 -0.31081 -2.36397 1.78152 0.55827 2.69846 -1.46683 -0.09053 1.96045 -2.20953 0.42900 -1.64907 2.53263 -3.01468 -0.01468 1.60613 -2.55570 -0.48890 -1.36609 0.75527 2.82208 0.02051 -3.13718 3.01008 -0.14761 0.00452 -3.12531 -0.01642 -3.14110 0.00724 3.13686 1.01743 -1.08504 3.10559 -1.00848 -3.11095 1.07967 -3.11230 1.06841 -1.02415 0.88150 -2.27844 2.94365 -0.21629 -1.24072 1.88252 -0.58833 1.46860 -2.62806 -2.65095 -0.59402 1.59251 1.41292 -2.81334 -0.62681 1.13432 -1.00829 -3.02629 3.11493 0.97231 -1.04568 -0.95575 -3.09837 1.16682 3.12490 0.99558 -1.03154 -1.03219 3.12167 1.09455 1.02334 -1.10598 -3.13310 -0.00045 3.13995 -3.12410 0.01630 -3.13628 0.00972 -0.01186 3.13413 -1.04622 1.04353 3.13952 1.07630 -3.11714 -1.02115 3.11449 -1.07895 1.01705 3.13112 -0.01116 -0.00936 3.13155 0.00060 -3.13796 3.13778 -0.00078 3.14038 -0.00272 -0.00052 3.13957 -3.13613 0.00698 0.00242 -3.13766 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000040 0.000006 0.001053 0.000219 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.949953e-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 1.7676 1.7617 1.4147 1.4502 1.4258 1.4413 1.3637 1.4521 1.3449 1.3206 1.3266 1.3633 1.5437 1.5351 1.5186 1.5143 1.0965 1.0949 1.0894 1.5312 1.0958 1.0963 1.0876 1.0881 1.402 1.3987 1.5293 1.0962 1.0949 1.3928 1.3905 1.0807 1.095 1.095 1.0939 1.3883 1.0812 1.388 1.0821 1.0774 1.0788 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 8 8 6 6 12 5 20 3 3 3 4 4 12 3 3 3 10 10 11 4 4 4 9 9 24 9 9 9 14 14 26 5 5 5 8 8 28 8 8 15 11 11 11 17 17 30 1 1 13 13 13 19 14 14 14 33 33 34 15 15 21 16 16 21 5 5 7 2 2 18 6 6 7 3 4 5 5 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 9 10 12 20 20 22 22 4 12 13 12 13 13 10 11 23 11 23 23 9 24 25 24 25 25 14 26 27 26 27 27 8 28 29 28 29 29 15 16 16 17 30 31 30 31 31 13 18 18 19 32 32 33 34 35 34 35 35 21 36 36 21 37 37 7 38 38 18 19 19 7 39 39 108.3073 108.5821 122.1 109.4427 127.8749 102.6145 102.6362 106.6616 108.9283 111.9746 109.1137 109.587 110.4691 101.1723 109.4671 108.4637 115.7294 110.3035 111.079 103.0792 109.8676 108.2617 111.6019 113.5102 110.2157 113.4619 108.4642 107.6058 110.1687 109.7471 107.1699 111.2812 108.4763 108.4566 110.3256 109.1189 109.1362 123.502 119.4439 117.0462 112.3122 109.1222 109.2112 109.806 109.6401 106.5812 122.511 115.5208 121.9682 122.3405 118.7003 118.9586 111.0418 110.9875 111.3487 107.6737 107.8318 107.7946 118.6872 120.4536 120.8592 118.5154 120.5631 120.9213 110.4171 122.7456 126.8299 118.8699 119.6939 121.4362 114.8775 121.7477 123.3712 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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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-0.5343 179.4264 0.0341 -179.7924 179.7837 -0.0429 179.9311 -0.1554 -0.0295 179.8841 -179.6882 0.399 0.1377 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0479073904 PCM SMD-Coulomb. 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6.722541 2.534531 4.024810 3.881026 5.520163 3.505271 1.398674 6.135068 2.388517 0.000000 6.119062 10.215353 4.397242 6.138341 6.233955 7.050674 5.805131 5.787511 3.902752 5.110145 2.541944 6.516476 6.639817 1.529346 6.807403 7.651014 0.000000 2.680565 2.718891 4.360740 4.851119 5.902699 6.879213 7.858058 3.870422 5.248891 5.797604 6.454363 4.504742 2.443970 6.432178 1.392797 2.776168 7.893583 0.000000 4.545964 2.729958 4.768316 4.100032 6.020578 6.580864 8.059223 3.834310 5.214823 5.203041 6.678219 4.702055 2.443490 7.114153 2.781028 1.390514 8.643315 2.421553 0.000000 4.751388 9.105982 3.026348 3.727731 1.344873 2.211142 1.326569 3.260231 3.767714 3.714883 3.889959 2.513006 4.661527 4.678521 5.232045 5.736604 5.419327 6.609280 7.019260 0.000000 3.983590 1.761662 5.059288 4.971297 6.498524 7.272299 8.538843 4.336067 5.713376 6.011330 7.064641 5.091092 2.801632 7.223561 2.392384 2.388092 8.731458 1.388265 1.388033 7.373574 0.000000 6.530826 10.148095 4.421689 4.027916 2.095235 1.320567 1.363286 4.243288 4.729157 3.981051 4.937417 3.491878 5.695435 6.113825 6.606429 6.405717 6.768809 7.927695 7.756619 2.099901 8.413632 0.000000 4.409561 6.787308 2.076693 2.743396 4.607681 5.284483 5.560607 2.760787 1.096510 2.159643 2.165634 4.198311 3.208057 2.775548 3.912034 3.753328 4.201547 4.885173 4.760226 4.799133 5.229435 5.765756 0.000000 5.723763 8.640502 2.759855 2.085414 2.920217 2.896531 3.291873 2.871744 2.174689 1.094921 2.692115 3.440669 4.248373 4.168434 5.374213 4.758313 5.123760 6.620688 6.124175 3.147576 6.918094 3.082532 3.062021 0.000000 6.053649 7.903383 3.238720 2.061126 4.308927 4.321318 5.069436 3.192903 2.193796 1.089381 3.119790 4.309949 4.062688 4.468935 5.283189 4.140957 5.587196 6.294979 5.359857 4.759125 6.306616 4.766478 2.416057 1.791634 0.000000 5.309599 9.306532 2.632884 3.821120 3.743463 4.348978 3.389498 3.742136 2.131916 2.775409 1.095782 4.292463 5.018951 2.168465 5.637680 5.966623 2.786657 6.939223 7.213297 3.095200 7.615796 4.107308 3.056208 2.472934 3.500270 0.000000 6.099146 9.288480 3.350404 4.119164 5.073267 5.518837 4.959846 4.379268 2.121152 2.794026 1.096264 5.372218 5.388744 2.163466 6.095176 6.053181 2.776243 7.228707 7.194671 4.710253 7.699478 5.410849 2.513293 2.887344 2.979158 1.764023 0.000000 2.724207 6.701440 2.687560 3.362407 2.071841 3.277444 3.976669 2.175366 4.047745 4.197002 4.891538 1.087616 2.781933 5.358745 2.989473 3.955164 6.555132 4.232415 4.969313 2.733859 5.062461 4.141576 4.650803 4.309623 5.195233 4.654537 5.857679 0.000000 4.067872 6.611820 3.341011 2.677203 2.071943 2.578922 4.243651 2.160356 4.336147 3.876135 5.452161 1.088085 2.743479 6.288210 3.545929 3.354433 7.556959 4.613989 4.463803 3.339003 4.978200 3.817565 4.896059 3.993082 4.690226 5.247910 6.215983 1.772772 0.000000 4.956775 8.273323 3.366812 5.026710 5.931931 6.825213 6.257358 4.649110 2.766323 4.205482 2.155443 5.762452 5.121555 1.096225 5.258763 5.977033 2.162575 6.175159 6.808449 5.552394 6.876487 6.944180 2.543797 4.677797 4.561238 3.066802 2.508038 5.854716 6.704308 0.000000 3.959967 8.306591 2.668444 4.798355 4.857500 5.931734 5.111440 4.069914 2.783218 4.202211 2.155634 4.787735 4.746426 1.094943 4.736377 5.903773 2.159506 5.847947 6.842126 4.279906 6.796616 5.994188 3.088477 4.442040 4.924549 2.510220 3.063225 4.667192 5.834129 1.756611 0.000000 4.920125 4.864318 3.829848 2.301092 4.666750 4.927478 6.557147 2.700443 3.998547 3.470796 5.508303 3.657771 2.139124 6.357062 3.369469 1.080663 7.830234 3.856818 2.134593 5.740469 3.365387 6.064694 3.805093 4.313774 3.548876 5.911745 5.897977 4.355658 3.397968 6.245286 6.271952 0.000000 6.997386 10.749156 5.002779 6.459071 6.828462 7.494724 6.302029 6.330110 4.213993 5.271355 2.805378 7.166787 7.202119 2.177265 7.502313 8.079669 1.095003 8.561670 9.080845 6.067518 9.279662 7.160584 4.425205 5.273979 5.554959 3.146867 2.591900 7.334668 8.162798 2.523849 3.075954 8.148643 0.000000 6.323871 10.772034 4.556074 6.277960 5.909271 6.682032 5.155135 5.911481 4.222091 5.265069 2.803297 6.400605 6.935264 2.176553 7.140655 8.021639 1.094961 8.324496 9.102805 4.918748 9.217170 6.233914 4.758524 5.061025 5.855257 2.601211 3.133543 6.417293 7.456137 3.078104 2.520891 8.165348 1.768046 0.000000 6.293722 10.422371 5.059369 6.967616 7.018411 7.938531 6.661813 6.471450 4.718386 6.038301 3.496475 7.191823 7.166619 2.180238 7.136329 8.218936 1.093861 8.121402 9.102179 6.184435 9.038167 7.692432 4.881196 6.127848 6.524531 3.790954 3.782215 7.095393 8.249636 2.507860 2.503206 8.509731 1.768937 1.768486 0.000000 2.782505 2.860218 5.055462 5.828854 6.620426 7.688355 8.504304 4.739667 6.009304 6.706765 7.081218 5.249897 3.420348 6.852106 2.152977 3.857345 8.239516 1.081183 3.402049 7.211822 2.153141 8.687799 5.640654 7.498360 7.247623 7.560790 7.903236 4.790300 5.418087 6.572571 6.170026 4.937998 8.974206 8.679481 8.333444 0.000000 5.627823 2.880363 5.671467 4.695017 6.805724 7.209265 8.831680 4.687350 5.957000 5.777111 7.441096 5.548063 3.420130 7.959918 3.863110 2.152825 9.482024 3.403347 1.082092 7.869039 2.154338 8.408639 5.448678 6.707784 5.760990 8.003441 7.848570 5.914172 5.189279 7.603153 7.776362 2.464016 9.839165 9.970860 9.972204 4.298241 0.000000 4.174473 8.967803 2.861657 4.190803 2.130032 3.236831 2.152700 3.425495 3.763767 4.125848 3.716283 2.833349 4.674417 4.156746 4.980016 5.907295 4.849728 6.347254 7.106692 1.077412 7.273354 3.156506 4.724157 3.733251 5.198457 2.987084 4.670632 2.690663 3.809772 5.059138 3.574960 6.085907 5.640609 4.347332 5.481626 6.820292 8.040386 0.000000 7.598167 11.026947 5.391656 4.758330 3.135702 2.099298 2.154170 5.178156 5.530560 4.621597 5.667640 4.480659 6.615736 6.922913 7.601506 7.202872 7.471171 8.900779 8.555646 3.141394 9.304602 1.078835 6.550582 3.641748 5.243570 4.820924 5.984371 5.177921 4.672569 7.754479 6.904937 6.743997 7.754233 6.895551 8.437927 9.695574 9.126795 4.169453 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3716844 0.1439447 0.1268740 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= 613 612 613 613 613 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 2149.9214048832 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 -0.0466780855 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 2150.2806678631 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 -0.0470096062 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 2146.9376481364 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 -0.0468779487 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 2148.1864026432 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 -0.0470295448 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 2149.2655136923 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 -0.0470833500 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 2149.1852884828 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 -0.0470616357 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 2149.8467174770 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 -0.0471414457 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 2149.9084131169 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 -0.0471980040 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 2149.5858111617 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 -0.0472157429 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 2149.4781303563 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 -0.0472189023 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 2149.3897495583 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 -0.0472267025 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 2149.4035245108 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 -0.0472317843 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 2149.3711437719 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 -0.0472219894 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= 2.50D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 7.37D-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= 610 609 610 610 610 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1816.72725291484 -1816.94598947514 -0.218736560300 -1817.23392931432 -0.287939839172 -1817.24873493928 -0.014805624960 -1817.25905002924 -0.010315089963 -1817.25942596179 -0.000375932556 -1817.25946581856 -0.000039856761 -1817.25946860615 -0.000002787594 -1817.25946889962 -0.000000293467 -1817.25946892667 -0.000000027056 -1817.25946893016 -0.000000003487 -1817.25946893068 -0.000000000523 -1817.25946893073 -0.000000000044 -1817.25946893078 -0.000000000050 -1817.25946893071 0.000000000065 -1817.25946893 15 1.812071933894e+03 -8.635161249416e+03 2.826508227580e+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. -8.24157485e-01 6.51516569e-01 8.46258077e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 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 -0.006682822 -0.003751773 -0.014017168 0.015080232 -0.003409222 -0.001301547 -0.006486555 -0.005703832 -0.012049224 0.004116554 0.010215536 0.011052633 0.009984231 -0.003152053 -0.006770180 0.003849653 0.010853171 0.014520618 -0.014418484 -0.002204129 -0.003996460 0.011250308 0.006502546 -0.006131466 -0.004899092 -0.007881171 0.009167189 -0.008779304 -0.005169446 0.008310291 -0.002573988 0.000212096 0.001340109 0.006584322 0.004245159 -0.004896552 0.000471871 0.000200081 0.000872727 0.001617767 -0.001027643 -0.001192866 0.004057927 0.001537848 0.004660275 -0.000513093 0.002099927 0.004686043 -0.002876829 -0.001620644 -0.001477671 0.002300665 -0.002341534 -0.003894403 0.002013717 0.001475773 0.004491624 0.004526157 -0.008648097 -0.013544062 -0.007703470 0.001627094 0.000349909 -0.014835733 0.006506866 0.008749838 0.001283591 0.000902476 -0.001114634 0.000135295 0.000871254 -0.001775676 0.001474242 0.000002096 0.000432898 0.000821906 0.001280698 -0.000772500 -0.000179234 -0.000908079 0.001300333 -0.000672101 -0.001716490 0.000224155 0.000197786 -0.000807321 0.002260370 0.001373943 -0.001026172 0.000657963 0.000707873 0.001152145 -0.001070141 -0.001928252 0.000294214 0.000103590 -0.000379740 -0.000919770 0.002207023 -0.001097871 0.002039659 -0.000336664 0.000043325 -0.001579994 -0.001895895 0.000229913 -0.000197796 -0.000439029 0.001139831 -0.000007428 0.000477687 0.001098024 -0.000165029 0.000481523 -0.000332562 0.000218985 0.000329338 0.015080232 0.005233463 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1817.26554933079 -1817.26555310590 -0.000003775112 -1817.26555314284 -0.000000036940 -1817.26555315271 -0.000000009865 -1817.26555315563 -0.000000002929 -1817.26555315591 -0.000000000276 -1817.26555315602 -0.000000000106 -1817.26555315605 -0.000000000034 -1817.26555316 8 1.811344443787e+03 -8.574601021610e+03 2.796660610283e+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) PT117872.400S Fri Sep 17 09:38:03 2021 -6.16933106e-01 9.00888338e-01 8.30053966e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1817.2655532 4.638E-9 1.078E-5 -9.3400497,-0.9769298,10.3169794,9.6517441,-2.7554488,-3.6372617 C01 [X(C15H17Cl2N3O2)] 0.5026342 -1.0984445 0.6495955 0.000003051 0.000004291 0.000000669 -0.000011140 0.000003365 -0.000002937 -0.000037180 -0.000009900 0.000000362 -0.000000240 0.000003736 -0.000032527 0.000001528 0.000001550 0.000027506 0.000024164 -0.000001590 -0.000001852 -0.000013741 0.000001079 0.000008502 0.000009373 0.000014840 0.000058370 0.000000157 0.000000537 -0.000023525 0.000009639 -0.000010478 0.000012846 0.000013599 -0.000012931 -0.000004481 -0.000004686 -0.000001956 -0.000007151 0.000012844 -0.000001123 -0.000013120 -0.000006738 0.000004660 0.000001684 -0.000008381 -0.000000069 -0.000016596 0.000000607 0.000003795 0.000003092 0.000005019 0.000002014 -0.000004549 -0.000001004 0.000006594 0.000011830 -0.000011705 0.000002148 0.000004038 0.000010190 -0.000009568 -0.000022479 0.000028834 -0.000009841 -0.000015021 -0.000021900 0.000001682 0.000018273 0.000005743 -0.000001126 0.000000250 -0.000005347 0.000002755 -0.000003189 0.000000340 0.000002968 0.000000924 -0.000004259 0.000006307 0.000000229 -0.000001921 0.000000500 0.000001020 0.000001447 0.000000572 0.000003132 0.000002277 0.000000984 0.000002337 0.000001298 -0.000001486 -0.000002161 0.000002370 0.000001016 -0.000002445 0.000000858 -0.000002581 0.000001125 -0.000000934 -0.000001491 -0.000000313 -0.000001854 0.000001182 -0.000001362 -0.000001159 -0.000001406 -0.000003680 -0.000002118 0.000001326 -0.000006046 0.000001997 0.000000656 -0.000001414 -0.000001694 -0.000001620 0.000003345 0.000000667 -0.000001391 0.000005312 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-BELVIS4 PAULAPLA Optimization propiconazole_RS CONF18 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 CONF18 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/CONF18/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 1.7676 1.7617 1.4147 1.4502 1.4258 1.4413 1.3637 1.4521 1.3449 1.3206 1.3266 1.3633 1.5437 1.5351 1.5186 1.5143 1.0965 1.0949 1.0894 1.5312 1.0958 1.0963 1.0876 1.0881 1.402 1.3987 1.5293 1.0962 1.0949 1.3928 1.3905 1.0807 1.095 1.095 1.0939 1.3883 1.0812 1.388 1.0821 1.0774 1.0788 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 8 8 6 6 12 5 20 3 3 3 4 4 12 3 3 3 10 10 11 4 4 4 9 9 24 9 9 9 14 14 26 5 5 5 8 8 28 8 8 15 11 11 11 17 17 30 1 1 13 13 13 19 14 14 14 33 33 34 15 15 21 16 16 21 5 5 7 2 2 18 6 6 7 3 4 5 5 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 9 10 12 20 20 22 22 4 12 13 12 13 13 10 11 23 11 23 23 9 24 25 24 25 25 14 26 27 26 27 27 8 28 29 28 29 29 15 16 16 17 30 31 30 31 31 13 18 18 19 32 32 33 34 35 34 35 35 21 36 36 21 37 37 7 38 38 18 19 19 7 39 39 108.3073 108.5821 122.1 109.4427 127.8749 102.6145 102.6362 106.6616 108.9283 111.9746 109.1137 109.587 110.4691 101.1723 109.4671 108.4637 115.7294 110.3035 111.079 103.0792 109.8676 108.2617 111.6019 113.5102 110.2157 113.4619 108.4642 107.6058 110.1687 109.7471 107.1699 111.2812 108.4763 108.4566 110.3256 109.1189 109.1362 123.502 119.4439 117.0462 112.3122 109.1222 109.2112 109.806 109.6401 106.5812 122.511 115.5208 121.9682 122.3405 118.7003 118.9586 111.0418 110.9875 111.3487 107.6737 107.8318 107.7946 118.6872 120.4536 120.8592 118.5154 120.5631 120.9213 110.4171 122.7456 126.8299 118.8699 119.6939 121.4362 114.8775 121.7477 123.3712 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 -17.7972 -135.4406 102.0777 31.9819 154.6077 -84.0477 -5.1989 112.3221 -126.6035 24.5889 -94.4781 145.1142 -172.7345 -0.8457 92.0357 -146.4185 -28.0011 -78.2606 43.2853 161.7026 1.1791 -179.7502 172.4698 -8.4595 0.2634 -179.0667 -0.9419 -179.9653 0.4125 179.7303 58.2906 -62.1715 177.9346 -57.7901 -178.2521 61.8539 -178.3252 61.2128 -58.6811 50.5114 -130.5409 168.6595 -12.3928 -71.0889 107.8588 -33.7114 84.1444 -150.5766 -151.8929 -34.0371 91.2419 80.9516 -161.1926 -35.9136 64.9815 -57.7824 -173.4075 178.4637 55.6997 -59.9253 -54.77 -177.534 66.841 179.0303 57.0294 -59.117 -59.1511 178.848 62.7015 58.6236 -63.3773 -179.5237 -0.0278 179.9021 -178.9989 0.931 -179.6924 0.5574 -0.6776 179.5722 -59.9466 59.7876 179.8787 61.6647 -178.6012 -58.5101 178.4454 -61.8205 58.2706 179.4001 -0.6391 -0.5343 179.4264 0.0341 -179.7924 179.7837 -0.0429 179.9311 -0.1554 -0.0295 179.8841 -179.6882 0.399 0.1377 -179.7752 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00211 0.00274 0.00321 0.00366 0.00485 0.00562 0.00662 0.00727 0.01025 0.01292 0.01701 0.01765 0.02061 0.02393 0.02451 0.02498 0.02725 0.02998 0.03281 0.03568 0.03683 0.03711 0.03788 0.03830 0.03885 0.04257 0.04416 0.04491 0.04529 0.04726 0.05073 0.05371 0.05926 0.06262 0.06948 0.07187 0.07304 0.07377 0.08298 0.09076 0.09330 0.09895 0.09985 0.10583 0.11101 0.11256 0.11716 0.11903 0.11962 0.11998 0.12141 0.12301 0.13568 0.13669 0.14981 0.15395 0.15710 0.16028 0.17942 0.18177 0.18375 0.19365 0.20087 0.20788 0.21463 0.21892 0.22218 0.22554 0.23755 0.24096 0.25136 0.25248 0.25491 0.26285 0.27942 0.28539 0.29301 0.30151 0.30463 0.31183 0.32211 0.32406 0.32695 0.32812 0.33030 0.33083 0.33256 0.33429 0.33742 0.34105 0.34553 0.34772 0.35217 0.35368 0.36182 0.36296 0.36465 0.36742 0.37135 0.37654 0.38534 0.39611 0.40924 0.41997 0.42759 0.45502 0.46426 0.48877 0.50291 0.54596 0.54976 Angle between quadratic step and forces= 74.85 degrees. 1 2 0.00030621 0.00000010 0.00000006 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 3.34019 3.32906 2.67346 2.74049 2.69431 2.72373 2.57694 2.74408 2.54144 2.49551 2.50685 2.57624 2.91713 2.90097 2.86973 2.86169 2.07210 2.06910 2.05863 2.89351 2.07073 2.07164 2.05530 2.05618 2.64930 2.64311 2.89004 2.07157 2.06914 2.63201 2.62769 2.04216 2.06926 2.06918 2.06710 2.62344 2.04314 2.62300 2.04486 2.03601 2.03870 1.89032 1.89512 2.13105 1.91014 2.23184 1.79096 1.79134 1.86160 1.90116 1.95432 1.90439 1.91265 1.92805 1.76579 1.91056 1.89305 2.01986 1.92516 1.93869 1.79907 1.91755 1.88952 1.94782 1.98113 1.92363 1.98028 1.89306 1.87808 1.92281 1.91545 1.87047 1.94222 1.89327 1.89292 1.92555 1.90448 1.90479 2.15552 2.08469 2.04284 1.96022 1.90454 1.90610 1.91648 1.91358 1.86019 2.13822 2.01622 2.12875 2.13525 2.07171 2.07622 1.93805 1.93710 1.94340 1.87926 1.88202 1.88137 2.07148 2.10231 2.10939 2.06848 2.10422 2.11047 1.92714 2.14231 2.21360 2.07467 2.08905 2.11946 2.00499 2.12490 2.15323 -0.31062 -2.36388 1.78159 0.55819 2.69841 -1.46691 -0.09074 1.96039 -2.20965 0.42916 -1.64895 2.53272 -3.01479 -0.01476 1.60633 -2.55548 -0.48871 -1.36590 0.75547 2.82224 0.02058 -3.13723 3.01017 -0.14765 0.00460 -3.12530 -0.01644 -3.14099 0.00720 3.13689 1.01736 -1.08510 3.10554 -1.00863 -3.11109 1.07955 -3.11236 1.06837 -1.02418 0.88159 -2.27837 2.94366 -0.21630 -1.24073 1.88249 -0.58837 1.46860 -2.62806 -2.65103 -0.59406 1.59247 1.41287 -2.81334 -0.62681 1.13414 -1.00849 -3.02653 3.11478 0.97214 -1.04589 -0.95592 -3.09855 1.16659 3.12467 0.99535 -1.03179 -1.03238 3.12149 1.09435 1.02318 -1.10614 -3.13328 -0.00048 3.13988 -3.12412 0.01625 -3.13622 0.00973 -0.01183 3.13413 -1.04626 1.04349 3.13948 1.07625 -3.11718 -1.02119 3.11446 -1.07897 1.01701 3.13112 -0.01115 -0.00933 3.13158 0.00060 -3.13797 3.13782 -0.00075 3.14039 -0.00271 -0.00051 3.13957 -3.13615 0.00696 0.00240 -3.13767 -0.00000 -0.00001 0.00002 -0.00002 -0.00003 0.00000 -0.00000 -0.00001 0.00001 0.00002 0.00002 0.00001 -0.00001 0.00002 0.00001 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00004 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00008 0.00011 -0.00008 -0.00016 0.00003 -0.00003 -0.00000 0.00002 0.00005 0.00004 0.00002 0.00001 0.00004 0.00004 -0.00000 0.00002 0.00002 -0.00001 -0.00002 0.00003 0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00001 0.00001 0.00001 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00000 0.00001 0.00004 0.00001 0.00000 -0.00000 -0.00006 0.00003 0.00001 0.00003 -0.00005 0.00001 0.00002 -0.00000 -0.00013 0.00002 0.00001 0.00008 0.00002 -0.00003 -0.00002 0.00003 -0.00001 -0.00003 0.00005 -0.00002 -0.00004 -0.00001 -0.00005 0.00011 0.00000 0.00002 -0.00006 0.00004 0.00002 0.00003 -0.00005 -0.00010 0.00003 0.00004 0.00000 0.00002 0.00001 0.00005 -0.00006 0.00001 0.00002 -0.00002 0.00001 -0.00000 0.00000 -0.00002 0.00002 0.00002 -0.00004 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00006 -0.00005 -0.00001 0.00002 -0.00001 -0.00001 -0.00003 0.00002 0.00001 0.00003 0.00002 -0.00005 -0.00002 0.00000 0.00001 -0.00026 -0.00020 -0.00014 0.00019 0.00016 0.00022 0.00020 0.00005 0.00013 -0.00008 0.00000 0.00002 0.00017 0.00006 -0.00028 -0.00032 -0.00027 -0.00015 -0.00019 -0.00014 -0.00005 0.00006 -0.00017 -0.00005 -0.00005 0.00000 0.00002 -0.00010 0.00002 -0.00003 0.00007 0.00009 0.00007 0.00014 0.00016 0.00014 0.00002 0.00004 0.00002 -0.00007 -0.00004 -0.00001 0.00003 0.00007 0.00010 -0.00007 -0.00015 -0.00010 -0.00002 -0.00011 -0.00005 -0.00005 -0.00014 -0.00009 0.00033 0.00034 0.00041 0.00028 0.00029 0.00035 0.00027 0.00028 0.00035 0.00048 0.00048 0.00050 0.00042 0.00042 0.00044 0.00039 0.00039 0.00042 0.00006 0.00009 0.00003 0.00005 -0.00006 -0.00002 -0.00003 0.00001 0.00015 0.00014 0.00016 0.00015 0.00014 0.00015 0.00012 0.00011 0.00013 -0.00002 -0.00003 -0.00004 -0.00005 -0.00002 -0.00003 -0.00006 -0.00007 -0.00002 -0.00001 -0.00001 0.00000 0.00005 0.00003 0.00007 0.00005 -0.00004 -0.00008 0.00011 -0.00008 -0.00016 0.00003 -0.00003 -0.00000 0.00002 0.00005 0.00004 0.00002 0.00001 0.00004 0.00004 -0.00000 0.00002 0.00002 -0.00001 -0.00002 0.00003 0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00001 0.00001 0.00001 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00000 0.00001 0.00004 0.00001 0.00000 -0.00000 -0.00006 0.00003 0.00001 0.00003 -0.00005 0.00001 0.00002 -0.00000 -0.00013 0.00002 0.00001 0.00008 0.00002 -0.00003 -0.00002 0.00003 -0.00001 -0.00003 0.00005 -0.00002 -0.00004 -0.00001 -0.00005 0.00011 0.00000 0.00002 -0.00006 0.00004 0.00002 0.00003 -0.00005 -0.00010 0.00003 0.00004 0.00000 0.00002 0.00001 0.00005 -0.00006 0.00001 0.00002 -0.00002 0.00001 -0.00000 0.00000 -0.00002 0.00002 0.00002 -0.00004 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00006 -0.00005 -0.00001 0.00002 -0.00001 -0.00001 -0.00003 0.00002 0.00001 0.00003 0.00002 -0.00005 -0.00002 0.00000 0.00001 -0.00026 -0.00020 -0.00014 0.00019 0.00016 0.00022 0.00020 0.00005 0.00013 -0.00008 0.00000 0.00002 0.00017 0.00006 -0.00028 -0.00032 -0.00027 -0.00015 -0.00019 -0.00014 -0.00005 0.00006 -0.00017 -0.00005 -0.00005 0.00000 0.00002 -0.00010 0.00002 -0.00003 0.00007 0.00009 0.00007 0.00014 0.00016 0.00014 0.00002 0.00004 0.00002 -0.00007 -0.00004 -0.00001 0.00003 0.00007 0.00010 -0.00007 -0.00015 -0.00010 -0.00002 -0.00011 -0.00005 -0.00005 -0.00014 -0.00009 0.00033 0.00034 0.00041 0.00028 0.00029 0.00035 0.00027 0.00028 0.00035 0.00048 0.00048 0.00050 0.00042 0.00042 0.00044 0.00039 0.00039 0.00042 0.00006 0.00009 0.00003 0.00005 -0.00006 -0.00002 -0.00003 0.00001 0.00015 0.00014 0.00016 0.00015 0.00014 0.00015 0.00012 0.00011 0.00013 -0.00002 -0.00003 -0.00004 -0.00005 -0.00002 -0.00003 -0.00006 -0.00007 -0.00002 -0.00001 -0.00001 0.00000 0.00005 0.00003 0.00007 0.00005 3.34015 3.32898 2.67357 2.74041 2.69415 2.72376 2.57690 2.74407 2.54147 2.49555 2.50689 2.57625 2.91713 2.90101 2.86976 2.86169 2.07212 2.06912 2.05862 2.89349 2.07075 2.07164 2.05529 2.05619 2.64930 2.64312 2.89004 2.07157 2.06915 2.63202 2.62768 2.04216 2.06927 2.06918 2.06710 2.62344 2.04315 2.62304 2.04486 2.03601 2.03870 1.89026 1.89514 2.13105 1.91016 2.23179 1.79097 1.79135 1.86160 1.90102 1.95435 1.90440 1.91274 1.92807 1.76576 1.91054 1.89308 2.01985 1.92513 1.93874 1.79905 1.91751 1.88952 1.94778 1.98123 1.92363 1.98030 1.89299 1.87812 1.92282 1.91548 1.87042 1.94212 1.89330 1.89297 1.92555 1.90451 1.90479 2.15557 2.08463 2.04285 1.96024 1.90453 1.90610 1.91647 1.91358 1.86017 2.13824 2.01623 2.12871 2.13525 2.07171 2.07622 1.93805 1.93710 1.94342 1.87925 1.88201 1.88137 2.07154 2.10226 2.10938 2.06850 2.10422 2.11046 1.92711 2.14234 2.21361 2.07470 2.08907 2.11941 2.00497 2.12490 2.15325 -0.31088 -2.36408 1.78145 0.55838 2.69857 -1.46668 -0.09054 1.96044 -2.20952 0.42907 -1.64895 2.53274 -3.01461 -0.01470 1.60605 -2.55580 -0.48898 -1.36605 0.75528 2.82210 0.02053 -3.13717 3.01000 -0.14770 0.00454 -3.12530 -0.01642 -3.14109 0.00722 3.13685 1.01743 -1.08500 3.10561 -1.00849 -3.11092 1.07969 -3.11234 1.06841 -1.02416 0.88152 -2.27841 2.94366 -0.21627 -1.24067 1.88260 -0.58844 1.46844 -2.62816 -2.65105 -0.59417 1.59242 1.41282 -2.81348 -0.62690 1.13447 -1.00815 -3.02613 3.11506 0.97244 -1.04554 -0.95565 -3.09827 1.16694 3.12515 0.99583 -1.03128 -1.03196 3.12190 1.09479 1.02357 -1.10575 -3.13286 -0.00042 3.13997 -3.12409 0.01630 -3.13628 0.00971 -0.01185 3.13414 -1.04611 1.04363 3.13963 1.07640 -3.11704 -1.02104 3.11458 -1.07886 1.01714 3.13111 -0.01118 -0.00936 3.13153 0.00058 -3.13800 3.13776 -0.00082 3.14037 -0.00272 -0.00053 3.13957 -3.13610 0.00700 0.00247 -3.13762 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000040 0.000006 0.001451 0.000306 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.388863e-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 1.7676 1.7617 1.4147 1.4502 1.4258 1.4413 1.3637 1.4521 1.3449 1.3206 1.3266 1.3633 1.5437 1.5351 1.5186 1.5143 1.0965 1.0949 1.0894 1.5312 1.0958 1.0963 1.0876 1.0881 1.402 1.3987 1.5293 1.0962 1.0949 1.3928 1.3905 1.0807 1.095 1.095 1.0939 1.3883 1.0812 1.388 1.0821 1.0774 1.0788 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 8 8 6 6 12 5 20 3 3 3 4 4 12 3 3 3 10 10 11 4 4 4 9 9 24 9 9 9 14 14 26 5 5 5 8 8 28 8 8 15 11 11 11 17 17 30 1 1 13 13 13 19 14 14 14 33 33 34 15 15 21 16 16 21 5 5 7 2 2 18 6 6 7 3 4 5 5 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 9 10 12 20 20 22 22 4 12 13 12 13 13 10 11 23 11 23 23 9 24 25 24 25 25 14 26 27 26 27 27 8 28 29 28 29 29 15 16 16 17 30 31 30 31 31 13 18 18 19 32 32 33 34 35 34 35 35 21 36 36 21 37 37 7 38 38 18 19 19 7 39 39 108.3073 108.5821 122.1 109.4427 127.8749 102.6145 102.6362 106.6616 108.9283 111.9746 109.1137 109.587 110.4691 101.1723 109.4671 108.4637 115.7294 110.3035 111.079 103.0792 109.8676 108.2617 111.6019 113.5102 110.2157 113.4619 108.4642 107.6058 110.1687 109.7471 107.1699 111.2812 108.4763 108.4566 110.3256 109.1189 109.1362 123.502 119.4439 117.0462 112.3122 109.1222 109.2112 109.806 109.6401 106.5812 122.511 115.5208 121.9682 122.3405 118.7003 118.9586 111.0418 110.9875 111.3487 107.6737 107.8318 107.7946 118.6872 120.4536 120.8592 118.5154 120.5631 120.9213 110.4171 122.7456 126.8299 118.8699 119.6939 121.4362 114.8775 121.7477 123.3712 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 9 9 9 8 8 8 10 10 10 8 8 8 12 20 6 6 6 20 20 20 6 6 12 12 5 5 22 22 20 20 3 3 3 4 4 4 13 13 13 3 3 4 4 12 12 3 3 3 11 11 11 23 23 23 3 3 3 10 10 10 23 23 23 9 9 9 26 26 26 27 27 27 8 8 16 16 8 8 15 15 11 11 11 30 30 30 31 31 31 1 1 13 13 13 13 32 32 15 15 36 36 16 16 37 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 8 8 8 9 9 9 8 8 8 10 10 10 6 6 12 12 12 12 12 12 20 20 20 20 22 22 20 20 22 22 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 4 12 13 10 11 23 3 12 13 9 24 25 22 22 8 28 29 8 28 29 7 38 7 38 7 39 5 38 6 39 5 28 29 5 28 29 5 28 29 15 16 15 16 15 16 4 24 25 4 24 25 4 24 25 14 26 27 14 26 27 14 26 27 17 30 31 17 30 31 17 30 31 1 18 1 18 19 32 19 32 33 34 35 33 34 35 33 34 35 21 36 21 36 21 37 21 37 2 19 2 19 2 18 2 -17.7972 -135.4406 102.0777 31.9819 154.6077 -84.0477 -5.1989 112.3221 -126.6035 24.5889 -94.4781 145.1142 -172.7345 -0.8457 92.0357 -146.4185 -28.0011 -78.2606 43.2853 161.7026 1.1791 -179.7502 172.4698 -8.4595 0.2634 -179.0667 -0.9419 -179.9653 0.4125 179.7303 58.2906 -62.1715 177.9346 -57.7901 -178.2521 61.8539 -178.3252 61.2128 -58.6811 50.5114 -130.5409 168.6595 -12.3928 -71.0889 107.8588 -33.7114 84.1444 -150.5766 -151.8929 -34.0371 91.2419 80.9516 -161.1926 -35.9136 64.9815 -57.7824 -173.4075 178.4637 55.6997 -59.9253 -54.77 -177.534 66.841 179.0303 57.0294 -59.117 -59.1511 178.848 62.7015 58.6236 -63.3773 -179.5237 -0.0278 179.9021 -178.9989 0.931 -179.6924 0.5574 -0.6776 179.5722 -59.9466 59.7876 179.8787 61.6647 -178.6012 -58.5101 178.4454 -61.8205 58.2706 179.4001 -0.6391 -0.5343 179.4264 0.0341 -179.7924 179.7837 -0.0429 179.9311 -0.1554 -0.0295 179.8841 -179.6882 0.399 0.1377 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2149.3711437719 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 -0.0472219894 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 5.379815 0.000000 3.052584 6.777229 0.000000 4.600603 6.681235 2.278366 0.000000 4.505015 8.226059 2.849075 2.853371 0.000000 5.784229 8.980275 3.871369 3.120417 1.363656 0.000000 6.070770 10.286035 4.074618 4.406061 2.193904 2.262113 0.000000 3.206196 6.097700 1.414734 1.425766 2.473596 3.318553 4.296852 0.000000 4.332641 7.377759 1.450207 2.318235 3.685104 4.357032 4.472447 2.322386 0.000000 5.210828 7.701575 2.294047 1.441334 3.302663 3.511445 4.156563 2.328082 1.518594 0.000000 5.092310 8.694981 2.420765 3.670389 4.298073 4.960719 4.359715 3.614396 1.514341 2.568274 0.000000 3.431023 6.800606 2.408579 2.420146 1.452102 2.464280 3.601433 1.543677 3.537570 3.349969 4.524302 0.000000 2.784490 4.563254 2.446106 2.420106 3.819543 4.648440 5.778373 1.535127 3.273989 3.474649 4.661228 2.529221 0.000000 4.844569 8.735283 3.002639 4.806926 5.235524 6.132446 5.313562 4.386773 2.546389 3.928404 1.531180 5.280029 5.140185 0.000000 1.767550 4.011962 3.032062 3.743969 4.581247 5.623636 6.481082 2.588037 4.070352 4.639115 5.252840 3.236951 1.401952 5.343762 0.000000 4.051462 4.015863 3.585523 2.717611 4.732709 5.262715 6.722541 2.534531 4.024810 3.881026 5.520163 3.505271 1.398674 6.135068 2.388517 0.000000 6.119062 10.215353 4.397242 6.138341 6.233955 7.050674 5.805131 5.787511 3.902752 5.110145 2.541944 6.516476 6.639817 1.529346 6.807403 7.651014 0.000000 2.680565 2.718891 4.360740 4.851119 5.902699 6.879213 7.858058 3.870422 5.248891 5.797604 6.454363 4.504742 2.443970 6.432178 1.392797 2.776168 7.893583 0.000000 4.545964 2.729958 4.768316 4.100032 6.020578 6.580864 8.059223 3.834310 5.214823 5.203041 6.678219 4.702055 2.443490 7.114153 2.781028 1.390514 8.643315 2.421553 0.000000 4.751388 9.105982 3.026348 3.727731 1.344873 2.211142 1.326569 3.260231 3.767714 3.714883 3.889959 2.513006 4.661527 4.678521 5.232045 5.736604 5.419327 6.609280 7.019260 0.000000 3.983590 1.761662 5.059288 4.971297 6.498524 7.272299 8.538843 4.336067 5.713376 6.011330 7.064641 5.091092 2.801632 7.223561 2.392384 2.388092 8.731458 1.388265 1.388033 7.373574 0.000000 6.530826 10.148095 4.421689 4.027916 2.095235 1.320567 1.363286 4.243288 4.729157 3.981051 4.937417 3.491878 5.695435 6.113825 6.606429 6.405717 6.768809 7.927695 7.756619 2.099901 8.413632 0.000000 4.409561 6.787308 2.076693 2.743396 4.607681 5.284483 5.560607 2.760787 1.096510 2.159643 2.165634 4.198311 3.208057 2.775548 3.912034 3.753328 4.201547 4.885173 4.760226 4.799133 5.229435 5.765756 0.000000 5.723763 8.640502 2.759855 2.085414 2.920217 2.896531 3.291873 2.871744 2.174689 1.094921 2.692115 3.440669 4.248373 4.168434 5.374213 4.758313 5.123760 6.620688 6.124175 3.147576 6.918094 3.082532 3.062021 0.000000 6.053649 7.903383 3.238720 2.061126 4.308927 4.321318 5.069436 3.192903 2.193796 1.089381 3.119790 4.309949 4.062688 4.468935 5.283189 4.140957 5.587196 6.294979 5.359857 4.759125 6.306616 4.766478 2.416057 1.791634 0.000000 5.309599 9.306532 2.632884 3.821120 3.743463 4.348978 3.389498 3.742136 2.131916 2.775409 1.095782 4.292463 5.018951 2.168465 5.637680 5.966623 2.786657 6.939223 7.213297 3.095200 7.615796 4.107308 3.056208 2.472934 3.500270 0.000000 6.099146 9.288480 3.350404 4.119164 5.073267 5.518837 4.959846 4.379268 2.121152 2.794026 1.096264 5.372218 5.388744 2.163466 6.095176 6.053181 2.776243 7.228707 7.194671 4.710253 7.699478 5.410849 2.513293 2.887344 2.979158 1.764023 0.000000 2.724207 6.701440 2.687560 3.362407 2.071841 3.277444 3.976669 2.175366 4.047745 4.197002 4.891538 1.087616 2.781933 5.358745 2.989473 3.955164 6.555132 4.232415 4.969313 2.733859 5.062461 4.141576 4.650803 4.309623 5.195233 4.654537 5.857679 0.000000 4.067872 6.611820 3.341011 2.677203 2.071943 2.578922 4.243651 2.160356 4.336147 3.876135 5.452161 1.088085 2.743479 6.288210 3.545929 3.354433 7.556959 4.613989 4.463803 3.339003 4.978200 3.817565 4.896059 3.993082 4.690226 5.247910 6.215983 1.772772 0.000000 4.956775 8.273323 3.366812 5.026710 5.931931 6.825213 6.257358 4.649110 2.766323 4.205482 2.155443 5.762452 5.121555 1.096225 5.258763 5.977033 2.162575 6.175159 6.808449 5.552394 6.876487 6.944180 2.543797 4.677797 4.561238 3.066802 2.508038 5.854716 6.704308 0.000000 3.959967 8.306591 2.668444 4.798355 4.857500 5.931734 5.111440 4.069914 2.783218 4.202211 2.155634 4.787735 4.746426 1.094943 4.736377 5.903773 2.159506 5.847947 6.842126 4.279906 6.796616 5.994188 3.088477 4.442040 4.924549 2.510220 3.063225 4.667192 5.834129 1.756611 0.000000 4.920125 4.864318 3.829848 2.301092 4.666750 4.927478 6.557147 2.700443 3.998547 3.470796 5.508303 3.657771 2.139124 6.357062 3.369469 1.080663 7.830234 3.856818 2.134593 5.740469 3.365387 6.064694 3.805093 4.313774 3.548876 5.911745 5.897977 4.355658 3.397968 6.245286 6.271952 0.000000 6.997386 10.749156 5.002779 6.459071 6.828462 7.494724 6.302029 6.330110 4.213993 5.271355 2.805378 7.166787 7.202119 2.177265 7.502313 8.079669 1.095003 8.561670 9.080845 6.067518 9.279662 7.160584 4.425205 5.273979 5.554959 3.146867 2.591900 7.334668 8.162798 2.523849 3.075954 8.148643 0.000000 6.323871 10.772034 4.556074 6.277960 5.909271 6.682032 5.155135 5.911481 4.222091 5.265069 2.803297 6.400605 6.935264 2.176553 7.140655 8.021639 1.094961 8.324496 9.102805 4.918748 9.217170 6.233914 4.758524 5.061025 5.855257 2.601211 3.133543 6.417293 7.456137 3.078104 2.520891 8.165348 1.768046 0.000000 6.293722 10.422371 5.059369 6.967616 7.018411 7.938531 6.661813 6.471450 4.718386 6.038301 3.496475 7.191823 7.166619 2.180238 7.136329 8.218936 1.093861 8.121402 9.102179 6.184435 9.038167 7.692432 4.881196 6.127848 6.524531 3.790954 3.782215 7.095393 8.249636 2.507860 2.503206 8.509731 1.768937 1.768486 0.000000 2.782505 2.860218 5.055462 5.828854 6.620426 7.688355 8.504304 4.739667 6.009304 6.706765 7.081218 5.249897 3.420348 6.852106 2.152977 3.857345 8.239516 1.081183 3.402049 7.211822 2.153141 8.687799 5.640654 7.498360 7.247623 7.560790 7.903236 4.790300 5.418087 6.572571 6.170026 4.937998 8.974206 8.679481 8.333444 0.000000 5.627823 2.880363 5.671467 4.695017 6.805724 7.209265 8.831680 4.687350 5.957000 5.777111 7.441096 5.548063 3.420130 7.959918 3.863110 2.152825 9.482024 3.403347 1.082092 7.869039 2.154338 8.408639 5.448678 6.707784 5.760990 8.003441 7.848570 5.914172 5.189279 7.603153 7.776362 2.464016 9.839165 9.970860 9.972204 4.298241 0.000000 4.174473 8.967803 2.861657 4.190803 2.130032 3.236831 2.152700 3.425495 3.763767 4.125848 3.716283 2.833349 4.674417 4.156746 4.980016 5.907295 4.849728 6.347254 7.106692 1.077412 7.273354 3.156506 4.724157 3.733251 5.198457 2.987084 4.670632 2.690663 3.809772 5.059138 3.574960 6.085907 5.640609 4.347332 5.481626 6.820292 8.040386 0.000000 7.598167 11.026947 5.391656 4.758330 3.135702 2.099298 2.154170 5.178156 5.530560 4.621597 5.667640 4.480659 6.615736 6.922913 7.601506 7.202872 7.471171 8.900779 8.555646 3.141394 9.304602 1.078835 6.550582 3.641748 5.243570 4.820924 5.984371 5.177921 4.672569 7.754479 6.904937 6.743997 7.754233 6.895551 8.437927 9.695574 9.126795 4.169453 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3716844 0.1439447 0.1268740 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= 2.50D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 7.37D-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= 611 611 611 611 611 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1817.26555315582 -1817.26555316 1 1.811344442970e+03 -8.574601022089e+03 2.796660611579e+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. 12064 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= 2.59D+02 5.79D+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= 4.59D+01 9.70D-01. 117 vectors produced by pass 2 Test12= 4.54D-14 1.00D-09 XBig12= 3.28D-01 4.99D-02. 117 vectors produced by pass 3 Test12= 4.54D-14 1.00D-09 XBig12= 1.73D-03 2.92D-03. 117 vectors produced by pass 4 Test12= 4.54D-14 1.00D-09 XBig12= 5.90D-06 2.88D-04. 103 vectors produced by pass 5 Test12= 4.54D-14 1.00D-09 XBig12= 1.36D-08 1.24D-05. 49 vectors produced by pass 6 Test12= 4.54D-14 1.00D-09 XBig12= 2.11D-11 3.50D-07. 3 vectors produced by pass 7 Test12= 4.54D-14 1.00D-09 XBig12= 2.45D-14 9.75D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 740 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 315.18 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 383.938 -5.180 266.593 -8.185 -42.351 294.997 391.892 -3.591 279.100 -10.443 -52.266 318.963 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT99306.700S Fri Sep 17 10:47:14 2021 -6.16931346e-01 9.00888145e-01 8.30053928e-01 3.83937934e+02 -5.17986445e+00 2.66593182e+02 -8.18505861e+00 -4.23513827e+01 2.94997030e+02 -6.5278 -4.4647 -0.0015 -0.0009 0.0012 8.5341 22.5946 36.3360 48.6656 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 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0.000000863 -0.000002583 0.000001123 -0.000000933 -0.000001490 -0.000000316 -0.000001853 0.000001181 -0.000001361 -0.000001159 -0.000001404 -0.000003679 -0.000002113 0.000001325 -0.000006047 0.000002005 0.000000656 -0.000001407 -0.000001685 -0.000001623 0.000003341 0.000000687 -0.000001406 0.000005298 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/CONF18 #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 CONF18 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 2149.3711437719 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 -0.0472219894 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.379815 0.000000 3.052584 6.777229 0.000000 4.600603 6.681235 2.278366 0.000000 4.505015 8.226059 2.849075 2.853371 0.000000 5.784229 8.980275 3.871369 3.120417 1.363656 0.000000 6.070770 10.286035 4.074618 4.406061 2.193904 2.262113 0.000000 3.206196 6.097700 1.414734 1.425766 2.473596 3.318553 4.296852 0.000000 4.332641 7.377759 1.450207 2.318235 3.685104 4.357032 4.472447 2.322386 0.000000 5.210828 7.701575 2.294047 1.441334 3.302663 3.511445 4.156563 2.328082 1.518594 0.000000 5.092310 8.694981 2.420765 3.670389 4.298073 4.960719 4.359715 3.614396 1.514341 2.568274 0.000000 3.431023 6.800606 2.408579 2.420146 1.452102 2.464280 3.601433 1.543677 3.537570 3.349969 4.524302 0.000000 2.784490 4.563254 2.446106 2.420106 3.819543 4.648440 5.778373 1.535127 3.273989 3.474649 4.661228 2.529221 0.000000 4.844569 8.735283 3.002639 4.806926 5.235524 6.132446 5.313562 4.386773 2.546389 3.928404 1.531180 5.280029 5.140185 0.000000 1.767550 4.011962 3.032062 3.743969 4.581247 5.623636 6.481082 2.588037 4.070352 4.639115 5.252840 3.236951 1.401952 5.343762 0.000000 4.051462 4.015863 3.585523 2.717611 4.732709 5.262715 6.722541 2.534531 4.024810 3.881026 5.520163 3.505271 1.398674 6.135068 2.388517 0.000000 6.119062 10.215353 4.397242 6.138341 6.233955 7.050674 5.805131 5.787511 3.902752 5.110145 2.541944 6.516476 6.639817 1.529346 6.807403 7.651014 0.000000 2.680565 2.718891 4.360740 4.851119 5.902699 6.879213 7.858058 3.870422 5.248891 5.797604 6.454363 4.504742 2.443970 6.432178 1.392797 2.776168 7.893583 0.000000 4.545964 2.729958 4.768316 4.100032 6.020578 6.580864 8.059223 3.834310 5.214823 5.203041 6.678219 4.702055 2.443490 7.114153 2.781028 1.390514 8.643315 2.421553 0.000000 4.751388 9.105982 3.026348 3.727731 1.344873 2.211142 1.326569 3.260231 3.767714 3.714883 3.889959 2.513006 4.661527 4.678521 5.232045 5.736604 5.419327 6.609280 7.019260 0.000000 3.983590 1.761662 5.059288 4.971297 6.498524 7.272299 8.538843 4.336067 5.713376 6.011330 7.064641 5.091092 2.801632 7.223561 2.392384 2.388092 8.731458 1.388265 1.388033 7.373574 0.000000 6.530826 10.148095 4.421689 4.027916 2.095235 1.320567 1.363286 4.243288 4.729157 3.981051 4.937417 3.491878 5.695435 6.113825 6.606429 6.405717 6.768809 7.927695 7.756619 2.099901 8.413632 0.000000 4.409561 6.787308 2.076693 2.743396 4.607681 5.284483 5.560607 2.760787 1.096510 2.159643 2.165634 4.198311 3.208057 2.775548 3.912034 3.753328 4.201547 4.885173 4.760226 4.799133 5.229435 5.765756 0.000000 5.723763 8.640502 2.759855 2.085414 2.920217 2.896531 3.291873 2.871744 2.174689 1.094921 2.692115 3.440669 4.248373 4.168434 5.374213 4.758313 5.123760 6.620688 6.124175 3.147576 6.918094 3.082532 3.062021 0.000000 6.053649 7.903383 3.238720 2.061126 4.308927 4.321318 5.069436 3.192903 2.193796 1.089381 3.119790 4.309949 4.062688 4.468935 5.283189 4.140957 5.587196 6.294979 5.359857 4.759125 6.306616 4.766478 2.416057 1.791634 0.000000 5.309599 9.306532 2.632884 3.821120 3.743463 4.348978 3.389498 3.742136 2.131916 2.775409 1.095782 4.292463 5.018951 2.168465 5.637680 5.966623 2.786657 6.939223 7.213297 3.095200 7.615796 4.107308 3.056208 2.472934 3.500270 0.000000 6.099146 9.288480 3.350404 4.119164 5.073267 5.518837 4.959846 4.379268 2.121152 2.794026 1.096264 5.372218 5.388744 2.163466 6.095176 6.053181 2.776243 7.228707 7.194671 4.710253 7.699478 5.410849 2.513293 2.887344 2.979158 1.764023 0.000000 2.724207 6.701440 2.687560 3.362407 2.071841 3.277444 3.976669 2.175366 4.047745 4.197002 4.891538 1.087616 2.781933 5.358745 2.989473 3.955164 6.555132 4.232415 4.969313 2.733859 5.062461 4.141576 4.650803 4.309623 5.195233 4.654537 5.857679 0.000000 4.067872 6.611820 3.341011 2.677203 2.071943 2.578922 4.243651 2.160356 4.336147 3.876135 5.452161 1.088085 2.743479 6.288210 3.545929 3.354433 7.556959 4.613989 4.463803 3.339003 4.978200 3.817565 4.896059 3.993082 4.690226 5.247910 6.215983 1.772772 0.000000 4.956775 8.273323 3.366812 5.026710 5.931931 6.825213 6.257358 4.649110 2.766323 4.205482 2.155443 5.762452 5.121555 1.096225 5.258763 5.977033 2.162575 6.175159 6.808449 5.552394 6.876487 6.944180 2.543797 4.677797 4.561238 3.066802 2.508038 5.854716 6.704308 0.000000 3.959967 8.306591 2.668444 4.798355 4.857500 5.931734 5.111440 4.069914 2.783218 4.202211 2.155634 4.787735 4.746426 1.094943 4.736377 5.903773 2.159506 5.847947 6.842126 4.279906 6.796616 5.994188 3.088477 4.442040 4.924549 2.510220 3.063225 4.667192 5.834129 1.756611 0.000000 4.920125 4.864318 3.829848 2.301092 4.666750 4.927478 6.557147 2.700443 3.998547 3.470796 5.508303 3.657771 2.139124 6.357062 3.369469 1.080663 7.830234 3.856818 2.134593 5.740469 3.365387 6.064694 3.805093 4.313774 3.548876 5.911745 5.897977 4.355658 3.397968 6.245286 6.271952 0.000000 6.997386 10.749156 5.002779 6.459071 6.828462 7.494724 6.302029 6.330110 4.213993 5.271355 2.805378 7.166787 7.202119 2.177265 7.502313 8.079669 1.095003 8.561670 9.080845 6.067518 9.279662 7.160584 4.425205 5.273979 5.554959 3.146867 2.591900 7.334668 8.162798 2.523849 3.075954 8.148643 0.000000 6.323871 10.772034 4.556074 6.277960 5.909271 6.682032 5.155135 5.911481 4.222091 5.265069 2.803297 6.400605 6.935264 2.176553 7.140655 8.021639 1.094961 8.324496 9.102805 4.918748 9.217170 6.233914 4.758524 5.061025 5.855257 2.601211 3.133543 6.417293 7.456137 3.078104 2.520891 8.165348 1.768046 0.000000 6.293722 10.422371 5.059369 6.967616 7.018411 7.938531 6.661813 6.471450 4.718386 6.038301 3.496475 7.191823 7.166619 2.180238 7.136329 8.218936 1.093861 8.121402 9.102179 6.184435 9.038167 7.692432 4.881196 6.127848 6.524531 3.790954 3.782215 7.095393 8.249636 2.507860 2.503206 8.509731 1.768937 1.768486 0.000000 2.782505 2.860218 5.055462 5.828854 6.620426 7.688355 8.504304 4.739667 6.009304 6.706765 7.081218 5.249897 3.420348 6.852106 2.152977 3.857345 8.239516 1.081183 3.402049 7.211822 2.153141 8.687799 5.640654 7.498360 7.247623 7.560790 7.903236 4.790300 5.418087 6.572571 6.170026 4.937998 8.974206 8.679481 8.333444 0.000000 5.627823 2.880363 5.671467 4.695017 6.805724 7.209265 8.831680 4.687350 5.957000 5.777111 7.441096 5.548063 3.420130 7.959918 3.863110 2.152825 9.482024 3.403347 1.082092 7.869039 2.154338 8.408639 5.448678 6.707784 5.760990 8.003441 7.848570 5.914172 5.189279 7.603153 7.776362 2.464016 9.839165 9.970860 9.972204 4.298241 0.000000 4.174473 8.967803 2.861657 4.190803 2.130032 3.236831 2.152700 3.425495 3.763767 4.125848 3.716283 2.833349 4.674417 4.156746 4.980016 5.907295 4.849728 6.347254 7.106692 1.077412 7.273354 3.156506 4.724157 3.733251 5.198457 2.987084 4.670632 2.690663 3.809772 5.059138 3.574960 6.085907 5.640609 4.347332 5.481626 6.820292 8.040386 0.000000 7.598167 11.026947 5.391656 4.758330 3.135702 2.099298 2.154170 5.178156 5.530560 4.621597 5.667640 4.480659 6.615736 6.922913 7.601506 7.202872 7.471171 8.900779 8.555646 3.141394 9.304602 1.078835 6.550582 3.641748 5.243570 4.820924 5.984371 5.177921 4.672569 7.754479 6.904937 6.743997 7.754233 6.895551 8.437927 9.695574 9.126795 4.169453 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3716844 0.1439447 0.1268740 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= 2.50D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 7.37D-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= 611 611 611 611 611 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1817.26555315594 -1817.26555315611 -0.000000000176 -1817.26555316 2 1.811344443486e+03 -8.574601020084e+03 2.796660609058e+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. PT1535.600S Fri Sep 17 10:48:26 2021 GINC-BELVIS4 PAULAPLA 17-Sep-2021 0 Wavefunction propiconazole_RS CONF18 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1817.2655532 RMSD=4.779e-09 Dipole=0.5026335,-1.0984444,0.6495955 Quadrupole=-9.3400466,-0.9769303,10.3169769,9.651741,-2.7554504,-3.6372615 PG=C01 [X(C15H17Cl2N3O2)] 0 0.8380849605 -0.6227297126 -2.3395396969 0 5.6474213145 -0.8999388854 0.0554224769 0 -1.113668279 -0.4357850813 0.0001144525 0 -0.5589718219 0.8728301508 1.7807853461 0 -1.932247048 2.2778639233 -0.2884473906 0 -2.3295513627 3.1813213242 0.6525474986 0 -4.1237233504 2.2824302269 -0.3915288005 0 -0.2505451826 0.6056785854 0.4146551705 0 -1.6412360591 -1.0881750494 1.1829750675 0 -1.6969275739 0.0734313901 2.159549082 0 -2.9706878222 -1.7337174947 0.8527293979 0 -0.5466203433 1.8659515164 -0.4261722362 0 1.2276457205 0.2111758227 0.2884307244 0 -2.8591907519 -2.873439158 -0.1636928689 0 1.786907824 -0.3316183812 -0.8769313388 0 2.088191509 0.4133601441 1.3723461649 0 -4.2123238998 -3.5216209453 -0.4599853674 0 3.1339338161 -0.6765900569 -0.9569322551 0 3.4382177052 0.0841118177 1.3218088718 0 -3.014655988 1.7466574837 -0.8841761635 0 3.943300869 -0.4636489468 0.15070478 0 -3.6454713594 3.147810692 0.5470555867 0 -0.9133608936 -1.8351827343 1.5213701747 0 -2.6166215065 0.6557033089 2.0413362295 0 -1.5724022738 -0.2266534421 3.1993537658 0 -3.6492943418 -0.9589260846 0.4786580585 0 -3.3969110356 -2.112725625 1.7889351895 0 -0.3470449823 1.6738748894 -1.4779253879 0 0.090169664 2.6796391929 -0.0850853841 0 -2.1615046516 -3.6279666072 0.2179253815 0 -2.4249752009 -2.4873460457 -1.0917498587 0 1.686628103 0.8369939892 2.2818037937 0 -4.6551797147 -3.9405576905 0.4496313714 0 -4.9175543199 -2.7890596875 -0.8661184286 0 -4.1148628167 -4.3315004976 -1.188770353 0 3.5376071663 -1.1021834513 -1.865158421 0 4.0774566 0.2498375759 2.1790317811 0 -2.9463566528 1.0032699837 -1.6610464564 0 -4.2798978678 3.7722627142 1.1565208422 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/CONF18 #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 CONF18 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 2149.3711437719 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 -0.0472219894 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.379815 0.000000 3.052584 6.777229 0.000000 4.600603 6.681235 2.278366 0.000000 4.505015 8.226059 2.849075 2.853371 0.000000 5.784229 8.980275 3.871369 3.120417 1.363656 0.000000 6.070770 10.286035 4.074618 4.406061 2.193904 2.262113 0.000000 3.206196 6.097700 1.414734 1.425766 2.473596 3.318553 4.296852 0.000000 4.332641 7.377759 1.450207 2.318235 3.685104 4.357032 4.472447 2.322386 0.000000 5.210828 7.701575 2.294047 1.441334 3.302663 3.511445 4.156563 2.328082 1.518594 0.000000 5.092310 8.694981 2.420765 3.670389 4.298073 4.960719 4.359715 3.614396 1.514341 2.568274 0.000000 3.431023 6.800606 2.408579 2.420146 1.452102 2.464280 3.601433 1.543677 3.537570 3.349969 4.524302 0.000000 2.784490 4.563254 2.446106 2.420106 3.819543 4.648440 5.778373 1.535127 3.273989 3.474649 4.661228 2.529221 0.000000 4.844569 8.735283 3.002639 4.806926 5.235524 6.132446 5.313562 4.386773 2.546389 3.928404 1.531180 5.280029 5.140185 0.000000 1.767550 4.011962 3.032062 3.743969 4.581247 5.623636 6.481082 2.588037 4.070352 4.639115 5.252840 3.236951 1.401952 5.343762 0.000000 4.051462 4.015863 3.585523 2.717611 4.732709 5.262715 6.722541 2.534531 4.024810 3.881026 5.520163 3.505271 1.398674 6.135068 2.388517 0.000000 6.119062 10.215353 4.397242 6.138341 6.233955 7.050674 5.805131 5.787511 3.902752 5.110145 2.541944 6.516476 6.639817 1.529346 6.807403 7.651014 0.000000 2.680565 2.718891 4.360740 4.851119 5.902699 6.879213 7.858058 3.870422 5.248891 5.797604 6.454363 4.504742 2.443970 6.432178 1.392797 2.776168 7.893583 0.000000 4.545964 2.729958 4.768316 4.100032 6.020578 6.580864 8.059223 3.834310 5.214823 5.203041 6.678219 4.702055 2.443490 7.114153 2.781028 1.390514 8.643315 2.421553 0.000000 4.751388 9.105982 3.026348 3.727731 1.344873 2.211142 1.326569 3.260231 3.767714 3.714883 3.889959 2.513006 4.661527 4.678521 5.232045 5.736604 5.419327 6.609280 7.019260 0.000000 3.983590 1.761662 5.059288 4.971297 6.498524 7.272299 8.538843 4.336067 5.713376 6.011330 7.064641 5.091092 2.801632 7.223561 2.392384 2.388092 8.731458 1.388265 1.388033 7.373574 0.000000 6.530826 10.148095 4.421689 4.027916 2.095235 1.320567 1.363286 4.243288 4.729157 3.981051 4.937417 3.491878 5.695435 6.113825 6.606429 6.405717 6.768809 7.927695 7.756619 2.099901 8.413632 0.000000 4.409561 6.787308 2.076693 2.743396 4.607681 5.284483 5.560607 2.760787 1.096510 2.159643 2.165634 4.198311 3.208057 2.775548 3.912034 3.753328 4.201547 4.885173 4.760226 4.799133 5.229435 5.765756 0.000000 5.723763 8.640502 2.759855 2.085414 2.920217 2.896531 3.291873 2.871744 2.174689 1.094921 2.692115 3.440669 4.248373 4.168434 5.374213 4.758313 5.123760 6.620688 6.124175 3.147576 6.918094 3.082532 3.062021 0.000000 6.053649 7.903383 3.238720 2.061126 4.308927 4.321318 5.069436 3.192903 2.193796 1.089381 3.119790 4.309949 4.062688 4.468935 5.283189 4.140957 5.587196 6.294979 5.359857 4.759125 6.306616 4.766478 2.416057 1.791634 0.000000 5.309599 9.306532 2.632884 3.821120 3.743463 4.348978 3.389498 3.742136 2.131916 2.775409 1.095782 4.292463 5.018951 2.168465 5.637680 5.966623 2.786657 6.939223 7.213297 3.095200 7.615796 4.107308 3.056208 2.472934 3.500270 0.000000 6.099146 9.288480 3.350404 4.119164 5.073267 5.518837 4.959846 4.379268 2.121152 2.794026 1.096264 5.372218 5.388744 2.163466 6.095176 6.053181 2.776243 7.228707 7.194671 4.710253 7.699478 5.410849 2.513293 2.887344 2.979158 1.764023 0.000000 2.724207 6.701440 2.687560 3.362407 2.071841 3.277444 3.976669 2.175366 4.047745 4.197002 4.891538 1.087616 2.781933 5.358745 2.989473 3.955164 6.555132 4.232415 4.969313 2.733859 5.062461 4.141576 4.650803 4.309623 5.195233 4.654537 5.857679 0.000000 4.067872 6.611820 3.341011 2.677203 2.071943 2.578922 4.243651 2.160356 4.336147 3.876135 5.452161 1.088085 2.743479 6.288210 3.545929 3.354433 7.556959 4.613989 4.463803 3.339003 4.978200 3.817565 4.896059 3.993082 4.690226 5.247910 6.215983 1.772772 0.000000 4.956775 8.273323 3.366812 5.026710 5.931931 6.825213 6.257358 4.649110 2.766323 4.205482 2.155443 5.762452 5.121555 1.096225 5.258763 5.977033 2.162575 6.175159 6.808449 5.552394 6.876487 6.944180 2.543797 4.677797 4.561238 3.066802 2.508038 5.854716 6.704308 0.000000 3.959967 8.306591 2.668444 4.798355 4.857500 5.931734 5.111440 4.069914 2.783218 4.202211 2.155634 4.787735 4.746426 1.094943 4.736377 5.903773 2.159506 5.847947 6.842126 4.279906 6.796616 5.994188 3.088477 4.442040 4.924549 2.510220 3.063225 4.667192 5.834129 1.756611 0.000000 4.920125 4.864318 3.829848 2.301092 4.666750 4.927478 6.557147 2.700443 3.998547 3.470796 5.508303 3.657771 2.139124 6.357062 3.369469 1.080663 7.830234 3.856818 2.134593 5.740469 3.365387 6.064694 3.805093 4.313774 3.548876 5.911745 5.897977 4.355658 3.397968 6.245286 6.271952 0.000000 6.997386 10.749156 5.002779 6.459071 6.828462 7.494724 6.302029 6.330110 4.213993 5.271355 2.805378 7.166787 7.202119 2.177265 7.502313 8.079669 1.095003 8.561670 9.080845 6.067518 9.279662 7.160584 4.425205 5.273979 5.554959 3.146867 2.591900 7.334668 8.162798 2.523849 3.075954 8.148643 0.000000 6.323871 10.772034 4.556074 6.277960 5.909271 6.682032 5.155135 5.911481 4.222091 5.265069 2.803297 6.400605 6.935264 2.176553 7.140655 8.021639 1.094961 8.324496 9.102805 4.918748 9.217170 6.233914 4.758524 5.061025 5.855257 2.601211 3.133543 6.417293 7.456137 3.078104 2.520891 8.165348 1.768046 0.000000 6.293722 10.422371 5.059369 6.967616 7.018411 7.938531 6.661813 6.471450 4.718386 6.038301 3.496475 7.191823 7.166619 2.180238 7.136329 8.218936 1.093861 8.121402 9.102179 6.184435 9.038167 7.692432 4.881196 6.127848 6.524531 3.790954 3.782215 7.095393 8.249636 2.507860 2.503206 8.509731 1.768937 1.768486 0.000000 2.782505 2.860218 5.055462 5.828854 6.620426 7.688355 8.504304 4.739667 6.009304 6.706765 7.081218 5.249897 3.420348 6.852106 2.152977 3.857345 8.239516 1.081183 3.402049 7.211822 2.153141 8.687799 5.640654 7.498360 7.247623 7.560790 7.903236 4.790300 5.418087 6.572571 6.170026 4.937998 8.974206 8.679481 8.333444 0.000000 5.627823 2.880363 5.671467 4.695017 6.805724 7.209265 8.831680 4.687350 5.957000 5.777111 7.441096 5.548063 3.420130 7.959918 3.863110 2.152825 9.482024 3.403347 1.082092 7.869039 2.154338 8.408639 5.448678 6.707784 5.760990 8.003441 7.848570 5.914172 5.189279 7.603153 7.776362 2.464016 9.839165 9.970860 9.972204 4.298241 0.000000 4.174473 8.967803 2.861657 4.190803 2.130032 3.236831 2.152700 3.425495 3.763767 4.125848 3.716283 2.833349 4.674417 4.156746 4.980016 5.907295 4.849728 6.347254 7.106692 1.077412 7.273354 3.156506 4.724157 3.733251 5.198457 2.987084 4.670632 2.690663 3.809772 5.059138 3.574960 6.085907 5.640609 4.347332 5.481626 6.820292 8.040386 0.000000 7.598167 11.026947 5.391656 4.758330 3.135702 2.099298 2.154170 5.178156 5.530560 4.621597 5.667640 4.480659 6.615736 6.922913 7.601506 7.202872 7.471171 8.900779 8.555646 3.141394 9.304602 1.078835 6.550582 3.641748 5.243570 4.820924 5.984371 5.177921 4.672569 7.754479 6.904937 6.743997 7.754233 6.895551 8.437927 9.695574 9.126795 4.169453 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3716844 0.1439447 0.1268740 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= 2.50D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 7.37D-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= 611 611 611 611 611 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1817.26555315593 -1817.26555315594 -0.000000000006 -1817.26555316 2 1.811344443486e+03 -8.574601020084e+03 2.796660609058e+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 5.0212 246.92 0.0036 0.000 87 90 0.10433 88 90 -0.41235 88 91 0.10792 89 90 0.14456 89 91 0.52556 -1817.08102854 2 Singlet-A 5.4776 226.35 0.1506 0.000 87 90 -0.24762 88 91 0.23047 89 90 0.58868 89 91 -0.14031 3 Singlet-A 5.5775 222.30 0.0112 0.000 86 90 0.31817 87 90 0.50051 88 90 0.24893 88 91 0.20546 89 90 0.17916 4 Singlet-A 5.6850 218.09 0.0379 0.000 86 91 0.27786 87 91 0.55156 88 91 0.26432 89 90 -0.10106 89 91 -0.10847 5 Singlet-A 5.7522 215.54 0.0015 0.000 89 92 0.55113 89 93 0.40811 6 Singlet-A 5.8466 212.06 0.0127 0.000 85 90 -0.21287 86 90 0.56261 87 90 -0.31240 87 91 0.12919 88 91 -0.11248 7 Singlet-A 5.9580 208.10 0.0815 0.000 85 91 -0.14364 86 91 0.55727 87 91 -0.25905 88 90 0.18127 89 91 0.21236 8 Singlet-A 6.0153 206.11 0.0043 0.000 88 92 0.53205 88 93 0.39737 9 Singlet-A 6.0763 204.05 0.7345 0.000 85 90 0.24055 85 91 0.10955 87 90 -0.11315 87 91 0.24452 88 90 0.36940 88 91 -0.20803 89 90 0.11554 89 91 0.29681 89 93 0.14945 10 Singlet-A 6.1221 202.52 0.2231 0.000 85 91 0.13853 86 91 -0.24406 87 90 -0.18315 88 90 0.20851 88 91 0.43530 88 93 0.10195 89 90 -0.21712 89 91 0.15774 89 93 -0.15062 PT46678S Fri Sep 17 11:21:04 2021 GINC-BELVIS4 PAULAPLA 17-Sep-2021 0 Electronic spectrum propiconazole_RS CONF18 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1817.2655532 RMSD=4.781e-09 PG=C01 [X(C15H17Cl2N3O2)] 0 0.8380849605 -0.6227297126 -2.3395396969 0 5.6474213145 -0.8999388854 0.0554224769 0 -1.113668279 -0.4357850813 0.0001144525 0 -0.5589718219 0.8728301508 1.7807853461 0 -1.932247048 2.2778639233 -0.2884473906 0 -2.3295513627 3.1813213242 0.6525474986 0 -4.1237233504 2.2824302269 -0.3915288005 0 -0.2505451826 0.6056785854 0.4146551705 0 -1.6412360591 -1.0881750494 1.1829750675 0 -1.6969275739 0.0734313901 2.159549082 0 -2.9706878222 -1.7337174947 0.8527293979 0 -0.5466203433 1.8659515164 -0.4261722362 0 1.2276457205 0.2111758227 0.2884307244 0 -2.8591907519 -2.873439158 -0.1636928689 0 1.786907824 -0.3316183812 -0.8769313388 0 2.088191509 0.4133601441 1.3723461649 0 -4.2123238998 -3.5216209453 -0.4599853674 0 3.1339338161 -0.6765900569 -0.9569322551 0 3.4382177052 0.0841118177 1.3218088718 0 -3.014655988 1.7466574837 -0.8841761635 0 3.943300869 -0.4636489468 0.15070478 0 -3.6454713594 3.147810692 0.5470555867 0 -0.9133608936 -1.8351827343 1.5213701747 0 -2.6166215065 0.6557033089 2.0413362295 0 -1.5724022738 -0.2266534421 3.1993537658 0 -3.6492943418 -0.9589260846 0.4786580585 0 -3.3969110356 -2.112725625 1.7889351895 0 -0.3470449823 1.6738748894 -1.4779253879 0 0.090169664 2.6796391929 -0.0850853841 0 -2.1615046516 -3.6279666072 0.2179253815 0 -2.4249752009 -2.4873460457 -1.0917498587 0 1.686628103 0.8369939892 2.2818037937 0 -4.6551797147 -3.9405576905 0.4496313714 0 -4.9175543199 -2.7890596875 -0.8661184286 0 -4.1148628167 -4.3315004976 -1.188770353 0 3.5376071663 -1.1021834513 -1.865158421 0 4.0774566 0.2498375759 2.1790317811 0 -2.9463566528 1.0032699837 -1.6610464564 0 -4.2798978678 3.7722627142 1.1565208422 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/CONF18 #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 CONF18 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 2149.3711437719 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 -0.0472219894 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.379815 0.000000 3.052584 6.777229 0.000000 4.600603 6.681235 2.278366 0.000000 4.505015 8.226059 2.849075 2.853371 0.000000 5.784229 8.980275 3.871369 3.120417 1.363656 0.000000 6.070770 10.286035 4.074618 4.406061 2.193904 2.262113 0.000000 3.206196 6.097700 1.414734 1.425766 2.473596 3.318553 4.296852 0.000000 4.332641 7.377759 1.450207 2.318235 3.685104 4.357032 4.472447 2.322386 0.000000 5.210828 7.701575 2.294047 1.441334 3.302663 3.511445 4.156563 2.328082 1.518594 0.000000 5.092310 8.694981 2.420765 3.670389 4.298073 4.960719 4.359715 3.614396 1.514341 2.568274 0.000000 3.431023 6.800606 2.408579 2.420146 1.452102 2.464280 3.601433 1.543677 3.537570 3.349969 4.524302 0.000000 2.784490 4.563254 2.446106 2.420106 3.819543 4.648440 5.778373 1.535127 3.273989 3.474649 4.661228 2.529221 0.000000 4.844569 8.735283 3.002639 4.806926 5.235524 6.132446 5.313562 4.386773 2.546389 3.928404 1.531180 5.280029 5.140185 0.000000 1.767550 4.011962 3.032062 3.743969 4.581247 5.623636 6.481082 2.588037 4.070352 4.639115 5.252840 3.236951 1.401952 5.343762 0.000000 4.051462 4.015863 3.585523 2.717611 4.732709 5.262715 6.722541 2.534531 4.024810 3.881026 5.520163 3.505271 1.398674 6.135068 2.388517 0.000000 6.119062 10.215353 4.397242 6.138341 6.233955 7.050674 5.805131 5.787511 3.902752 5.110145 2.541944 6.516476 6.639817 1.529346 6.807403 7.651014 0.000000 2.680565 2.718891 4.360740 4.851119 5.902699 6.879213 7.858058 3.870422 5.248891 5.797604 6.454363 4.504742 2.443970 6.432178 1.392797 2.776168 7.893583 0.000000 4.545964 2.729958 4.768316 4.100032 6.020578 6.580864 8.059223 3.834310 5.214823 5.203041 6.678219 4.702055 2.443490 7.114153 2.781028 1.390514 8.643315 2.421553 0.000000 4.751388 9.105982 3.026348 3.727731 1.344873 2.211142 1.326569 3.260231 3.767714 3.714883 3.889959 2.513006 4.661527 4.678521 5.232045 5.736604 5.419327 6.609280 7.019260 0.000000 3.983590 1.761662 5.059288 4.971297 6.498524 7.272299 8.538843 4.336067 5.713376 6.011330 7.064641 5.091092 2.801632 7.223561 2.392384 2.388092 8.731458 1.388265 1.388033 7.373574 0.000000 6.530826 10.148095 4.421689 4.027916 2.095235 1.320567 1.363286 4.243288 4.729157 3.981051 4.937417 3.491878 5.695435 6.113825 6.606429 6.405717 6.768809 7.927695 7.756619 2.099901 8.413632 0.000000 4.409561 6.787308 2.076693 2.743396 4.607681 5.284483 5.560607 2.760787 1.096510 2.159643 2.165634 4.198311 3.208057 2.775548 3.912034 3.753328 4.201547 4.885173 4.760226 4.799133 5.229435 5.765756 0.000000 5.723763 8.640502 2.759855 2.085414 2.920217 2.896531 3.291873 2.871744 2.174689 1.094921 2.692115 3.440669 4.248373 4.168434 5.374213 4.758313 5.123760 6.620688 6.124175 3.147576 6.918094 3.082532 3.062021 0.000000 6.053649 7.903383 3.238720 2.061126 4.308927 4.321318 5.069436 3.192903 2.193796 1.089381 3.119790 4.309949 4.062688 4.468935 5.283189 4.140957 5.587196 6.294979 5.359857 4.759125 6.306616 4.766478 2.416057 1.791634 0.000000 5.309599 9.306532 2.632884 3.821120 3.743463 4.348978 3.389498 3.742136 2.131916 2.775409 1.095782 4.292463 5.018951 2.168465 5.637680 5.966623 2.786657 6.939223 7.213297 3.095200 7.615796 4.107308 3.056208 2.472934 3.500270 0.000000 6.099146 9.288480 3.350404 4.119164 5.073267 5.518837 4.959846 4.379268 2.121152 2.794026 1.096264 5.372218 5.388744 2.163466 6.095176 6.053181 2.776243 7.228707 7.194671 4.710253 7.699478 5.410849 2.513293 2.887344 2.979158 1.764023 0.000000 2.724207 6.701440 2.687560 3.362407 2.071841 3.277444 3.976669 2.175366 4.047745 4.197002 4.891538 1.087616 2.781933 5.358745 2.989473 3.955164 6.555132 4.232415 4.969313 2.733859 5.062461 4.141576 4.650803 4.309623 5.195233 4.654537 5.857679 0.000000 4.067872 6.611820 3.341011 2.677203 2.071943 2.578922 4.243651 2.160356 4.336147 3.876135 5.452161 1.088085 2.743479 6.288210 3.545929 3.354433 7.556959 4.613989 4.463803 3.339003 4.978200 3.817565 4.896059 3.993082 4.690226 5.247910 6.215983 1.772772 0.000000 4.956775 8.273323 3.366812 5.026710 5.931931 6.825213 6.257358 4.649110 2.766323 4.205482 2.155443 5.762452 5.121555 1.096225 5.258763 5.977033 2.162575 6.175159 6.808449 5.552394 6.876487 6.944180 2.543797 4.677797 4.561238 3.066802 2.508038 5.854716 6.704308 0.000000 3.959967 8.306591 2.668444 4.798355 4.857500 5.931734 5.111440 4.069914 2.783218 4.202211 2.155634 4.787735 4.746426 1.094943 4.736377 5.903773 2.159506 5.847947 6.842126 4.279906 6.796616 5.994188 3.088477 4.442040 4.924549 2.510220 3.063225 4.667192 5.834129 1.756611 0.000000 4.920125 4.864318 3.829848 2.301092 4.666750 4.927478 6.557147 2.700443 3.998547 3.470796 5.508303 3.657771 2.139124 6.357062 3.369469 1.080663 7.830234 3.856818 2.134593 5.740469 3.365387 6.064694 3.805093 4.313774 3.548876 5.911745 5.897977 4.355658 3.397968 6.245286 6.271952 0.000000 6.997386 10.749156 5.002779 6.459071 6.828462 7.494724 6.302029 6.330110 4.213993 5.271355 2.805378 7.166787 7.202119 2.177265 7.502313 8.079669 1.095003 8.561670 9.080845 6.067518 9.279662 7.160584 4.425205 5.273979 5.554959 3.146867 2.591900 7.334668 8.162798 2.523849 3.075954 8.148643 0.000000 6.323871 10.772034 4.556074 6.277960 5.909271 6.682032 5.155135 5.911481 4.222091 5.265069 2.803297 6.400605 6.935264 2.176553 7.140655 8.021639 1.094961 8.324496 9.102805 4.918748 9.217170 6.233914 4.758524 5.061025 5.855257 2.601211 3.133543 6.417293 7.456137 3.078104 2.520891 8.165348 1.768046 0.000000 6.293722 10.422371 5.059369 6.967616 7.018411 7.938531 6.661813 6.471450 4.718386 6.038301 3.496475 7.191823 7.166619 2.180238 7.136329 8.218936 1.093861 8.121402 9.102179 6.184435 9.038167 7.692432 4.881196 6.127848 6.524531 3.790954 3.782215 7.095393 8.249636 2.507860 2.503206 8.509731 1.768937 1.768486 0.000000 2.782505 2.860218 5.055462 5.828854 6.620426 7.688355 8.504304 4.739667 6.009304 6.706765 7.081218 5.249897 3.420348 6.852106 2.152977 3.857345 8.239516 1.081183 3.402049 7.211822 2.153141 8.687799 5.640654 7.498360 7.247623 7.560790 7.903236 4.790300 5.418087 6.572571 6.170026 4.937998 8.974206 8.679481 8.333444 0.000000 5.627823 2.880363 5.671467 4.695017 6.805724 7.209265 8.831680 4.687350 5.957000 5.777111 7.441096 5.548063 3.420130 7.959918 3.863110 2.152825 9.482024 3.403347 1.082092 7.869039 2.154338 8.408639 5.448678 6.707784 5.760990 8.003441 7.848570 5.914172 5.189279 7.603153 7.776362 2.464016 9.839165 9.970860 9.972204 4.298241 0.000000 4.174473 8.967803 2.861657 4.190803 2.130032 3.236831 2.152700 3.425495 3.763767 4.125848 3.716283 2.833349 4.674417 4.156746 4.980016 5.907295 4.849728 6.347254 7.106692 1.077412 7.273354 3.156506 4.724157 3.733251 5.198457 2.987084 4.670632 2.690663 3.809772 5.059138 3.574960 6.085907 5.640609 4.347332 5.481626 6.820292 8.040386 0.000000 7.598167 11.026947 5.391656 4.758330 3.135702 2.099298 2.154170 5.178156 5.530560 4.621597 5.667640 4.480659 6.615736 6.922913 7.601506 7.202872 7.471171 8.900779 8.555646 3.141394 9.304602 1.078835 6.550582 3.641748 5.243570 4.820924 5.984371 5.177921 4.672569 7.754479 6.904937 6.743997 7.754233 6.895551 8.437927 9.695574 9.126795 4.169453 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3716844 0.1439447 0.1268740 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= 4.86D-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 -1817.27011705487 -1817.33561621189 -0.065499157019 -1817.33554712690 0.000069084984 -1817.33607450418 -0.000527377280 -1817.33610900686 -0.000034502675 -1817.33611313775 -0.000004130894 -1817.33611359142 -0.000000453672 -1817.33611362566 -0.000000034235 -1817.33611363065 -0.000000004988 -1817.33611363087 -0.000000000219 -1817.33611363091 -0.000000000045 -1817.33611363096 -0.000000000050 -1817.33611363 12 1.811025710665e+03 -8.574711158483e+03 2.797018919803e+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. PT39154.200S Fri Sep 17 11:48:23 2021 GINC-BELVIS4 PAULAPLA 17-Sep-2021 0 Single Point propiconazole_RS CONF18 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1817.3361136 RMSD=5.384e-09 Dipole=0.5062646,-1.0729189,0.6293319 Quadrupole=-9.4922766,-0.7500961,10.2423727,9.5940839,-2.5704338,-3.5802473 PG=C01 [X(C15H17Cl2N3O2)] 0 0.8380849605 -0.6227297126 -2.3395396969 0 5.6474213145 -0.8999388854 0.0554224769 0 -1.113668279 -0.4357850813 0.0001144525 0 -0.5589718219 0.8728301508 1.7807853461 0 -1.932247048 2.2778639233 -0.2884473906 0 -2.3295513627 3.1813213242 0.6525474986 0 -4.1237233504 2.2824302269 -0.3915288005 0 -0.2505451826 0.6056785854 0.4146551705 0 -1.6412360591 -1.0881750494 1.1829750675 0 -1.6969275739 0.0734313901 2.159549082 0 -2.9706878222 -1.7337174947 0.8527293979 0 -0.5466203433 1.8659515164 -0.4261722362 0 1.2276457205 0.2111758227 0.2884307244 0 -2.8591907519 -2.873439158 -0.1636928689 0 1.786907824 -0.3316183812 -0.8769313388 0 2.088191509 0.4133601441 1.3723461649 0 -4.2123238998 -3.5216209453 -0.4599853674 0 3.1339338161 -0.6765900569 -0.9569322551 0 3.4382177052 0.0841118177 1.3218088718 0 -3.014655988 1.7466574837 -0.8841761635 0 3.943300869 -0.4636489468 0.15070478 0 -3.6454713594 3.147810692 0.5470555867 0 -0.9133608936 -1.8351827343 1.5213701747 0 -2.6166215065 0.6557033089 2.0413362295 0 -1.5724022738 -0.2266534421 3.1993537658 0 -3.6492943418 -0.9589260846 0.4786580585 0 -3.3969110356 -2.112725625 1.7889351895 0 -0.3470449823 1.6738748894 -1.4779253879 0 0.090169664 2.6796391929 -0.0850853841 0 -2.1615046516 -3.6279666072 0.2179253815 0 -2.4249752009 -2.4873460457 -1.0917498587 0 1.686628103 0.8369939892 2.2818037937 0 -4.6551797147 -3.9405576905 0.4496313714 0 -4.9175543199 -2.7890596875 -0.8661184286 0 -4.1148628167 -4.3315004976 -1.188770353 0 3.5376071663 -1.1021834513 -1.865158421 0 4.0774566 0.2498375759 2.1790317811 0 -2.9463566528 1.0032699837 -1.6610464564 0 -4.2798978678 3.7722627142 1.1565208422