Gaussian 16 GINC-DEPAZ13 PAULAPLA Optimization propiconazole_RR CONF212 water EM64L-G16RevC.01 8-Sep-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 39 39 89 89 602 (5D, 7F) 6-311+G(d,p) 111 111 C1[X(C15H17Cl2N3O2)] C1[X(C15H17Cl2N3O2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 325.08539999999977 0 1 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2622283/Gau-14245.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2622283/" chk=/home/paulapla/almacen/ADAMA/censo_results/propiconazole_RR/water/CONF212/o #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization propiconazole_RR CONF212 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 1.7311 1.7276 1.3972 1.4264 1.4004 1.4176 1.3363 1.4388 1.3342 1.3068 1.3101 1.3469 1.5366 1.5248 1.5196 1.5182 1.0991 1.0964 1.088 1.5257 1.0926 1.0945 1.0904 1.0877 1.3941 1.3912 1.5217 1.0937 1.0923 1.3869 1.3847 1.0802 1.0902 1.0905 1.0913 1.3835 1.0809 1.383 1.0805 1.0778 1.0786 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 39 110.0063 108.491 122.0357 109.6546 127.6782 102.272 101.8621 106.8963 112.2032 110.0306 106.9815 111.277 109.4099 101.4301 109.2075 109.6282 116.3538 110.5753 109.287 102.9296 111.0114 108.2106 111.5369 114.0616 108.9355 114.0009 107.9789 109.5733 108.0865 110.2447 106.6616 111.1764 108.7957 108.3454 109.3488 111.4585 107.6134 123.2416 119.5084 117.2078 115.2733 109.1036 107.7225 109.3815 108.9914 105.9543 121.8134 116.3331 121.8435 122.1838 119.6253 118.1907 110.7007 112.3081 111.6469 106.7042 107.3928 107.8278 118.9676 120.285 120.7471 118.8202 120.1071 121.0726 110.6174 123.0303 126.3317 119.1414 119.8867 120.9705 115.58 121.4049 123.0126 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 -7.2423 109.7367 -128.2001 23.863 147.2321 -93.0588 -14.402 -134.7802 105.7601 28.5747 -90.8747 149.6329 -172.5328 -0.9933 88.0869 -151.4371 -34.7184 -81.8307 38.6453 155.364 1.2763 179.7205 172.2095 -9.3464 0.4316 -179.0 -0.9256 -179.3064 0.2963 179.7177 -56.0421 -176.191 64.9523 60.8859 -59.263 -178.1197 -178.458 61.3931 -57.4636 -48.9206 133.5092 -167.2118 15.2179 74.7845 -102.7857 -31.1817 87.9027 -148.1606 -149.524 -30.4396 93.4971 85.0473 -155.8683 -31.9316 162.1024 41.9853 -73.8196 -83.8946 155.9883 40.1834 42.1829 -77.9341 166.261 60.9181 -62.5789 -177.1655 -179.0253 57.4777 -57.1089 -62.7981 173.7049 59.1183 0.2574 -178.5473 177.8798 -0.9249 178.4911 -1.3701 0.776 -179.0852 172.3159 -68.5294 52.7272 -64.3341 54.8207 176.0772 51.0846 170.2394 -68.5041 -178.4308 1.3578 0.4359 -179.7755 -0.1396 179.878 179.7236 -0.2588 179.8083 0.2426 0.0208 -179.5449 -179.95 -0.3875 0.0322 179.5947 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2165.5459765242 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= 2.33D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 7.21D-07 NBFU= 599 Berny optimization. local minimum Step number 12 out of a maximum of 229 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00176 0.00443 0.00489 0.00561 0.00740 0.00888 0.01187 0.01540 0.01709 0.01883 0.02212 0.02246 0.02256 0.02284 0.02304 0.02306 0.02312 0.02592 0.02661 0.02732 0.03223 0.03404 0.03497 0.03705 0.04340 0.04438 0.04860 0.05029 0.05050 0.05282 0.05527 0.05622 0.05668 0.05803 0.06865 0.08450 0.08733 0.08784 0.09256 0.09954 0.10247 0.10666 0.11174 0.12514 0.12527 0.12841 0.15216 0.15512 0.15939 0.15991 0.16000 0.16008 0.16011 0.16020 0.16028 0.16136 0.18804 0.20489 0.22000 0.22425 0.22478 0.23175 0.24222 0.24529 0.24889 0.25011 0.25780 0.26728 0.27403 0.28390 0.29750 0.30133 0.30374 0.32201 0.32354 0.32616 0.33867 0.34067 0.34309 0.34370 0.34431 0.34521 0.34578 0.34683 0.34767 0.34808 0.34985 0.35021 0.35875 0.35895 0.35943 0.36189 0.36254 0.36598 0.37158 0.37538 0.39847 0.41069 0.42231 0.43711 0.45072 0.45766 0.47944 0.48393 0.49115 0.50183 0.51783 0.53797 0.57419 0.60833 0.64725 -6.13110800e-09 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 3.33822 3.32911 2.68670 2.74987 2.68106 2.71957 2.57669 2.74395 2.54138 2.49562 2.50680 2.57648 2.91755 2.89948 2.87591 2.87349 2.07110 2.06919 2.05509 2.90154 2.06819 2.07099 2.05917 2.05221 2.64815 2.64143 2.89464 2.07162 2.06867 2.63143 2.62788 2.04326 2.06732 2.06485 2.06890 2.62415 2.04355 2.62317 2.04460 2.03617 2.03858 1.90857 1.88451 2.12611 1.91020 2.23604 1.79108 1.79135 1.85809 1.95658 1.91259 1.85641 1.94464 1.93394 1.76576 1.88556 1.89276 2.05610 1.92375 1.92741 1.79071 1.92490 1.87407 1.94711 1.99164 1.92886 2.00440 1.86302 1.89929 1.89680 1.92518 1.86963 1.94127 1.89953 1.88701 1.88993 1.94225 1.90320 2.16362 2.07505 2.04449 2.00821 1.90548 1.87609 1.91551 1.89746 1.85458 2.13359 2.02057 2.12902 2.13394 2.07005 2.07918 1.93098 1.95831 1.93656 1.87130 1.88087 1.88266 2.07026 2.10203 2.11090 2.06870 2.10449 2.10999 1.92718 2.14322 2.21267 2.07508 2.08819 2.11991 2.00479 2.12484 2.15349 -0.11576 1.90741 -2.22092 0.44358 2.61402 -1.57981 -0.29208 -2.38152 1.79234 0.55998 -1.51616 2.66431 -3.00903 -0.01314 1.58768 -2.61478 -0.54973 -1.37902 0.70171 2.76675 0.01858 -3.13854 3.00272 -0.15440 0.00383 -3.12687 -0.01502 -3.14032 0.00682 3.13732 -0.91612 -3.00257 1.18906 1.10806 -0.97839 -3.06995 -3.05894 1.13779 -0.95376 -0.94001 2.20965 -2.99176 0.15790 1.22812 -1.90541 -0.59633 1.46418 -2.61751 -2.64613 -0.58563 1.61587 1.40403 -2.81865 -0.61715 2.95496 0.85150 -1.16086 -1.34368 2.83604 0.82368 0.88759 -1.21587 3.05495 1.23238 -0.92989 -2.93458 -2.96605 1.15487 -0.84982 -0.92124 -3.08351 1.19498 -0.00188 3.13886 3.13177 -0.01067 -3.13872 -0.00230 0.01040 -3.13637 3.01782 -1.17634 0.93104 -1.10841 0.98062 3.08800 0.91326 3.00229 -1.17352 -3.13826 0.00520 0.00413 -3.13560 -0.00356 3.13692 -3.13995 0.00053 -3.13964 0.00323 0.00007 -3.14025 3.13936 -0.00352 -0.00111 3.13919 0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00002 -0.00002 -0.00002 -0.00002 -0.00001 -0.00000 0.00000 0.00000 -0.00000 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0.00005 0.00003 0.00002 0.00005 0.00003 0.00003 0.00005 -0.00002 0.00000 0.00000 -0.00003 -0.00000 -0.00000 -0.00004 -0.00002 -0.00002 0.00003 0.00004 -0.00001 0.00001 -0.00002 -0.00000 0.00002 0.00003 0.00004 0.00005 0.00004 0.00003 0.00003 0.00002 0.00002 0.00002 0.00001 -0.00001 -0.00000 -0.00002 -0.00002 -0.00003 -0.00006 -0.00004 -0.00007 0.00001 0.00001 0.00000 0.00001 0.00002 0.00001 0.00005 0.00004 0.00001 0.00003 -0.00001 -0.00003 0.00000 -0.00000 -0.00002 0.00000 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 0.00003 0.00002 -0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00003 0.00003 -0.00002 -0.00002 0.00002 0.00001 -0.00000 -0.00001 -0.00003 0.00001 -0.00000 -0.00001 0.00003 0.00002 -0.00001 0.00001 -0.00004 0.00003 -0.00001 0.00002 0.00001 -0.00000 0.00001 -0.00003 -0.00000 -0.00001 0.00001 0.00001 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0.00002 0.00001 0.00002 0.00001 0.00002 0.00011 0.00012 0.00010 0.00009 0.00009 0.00008 0.00008 0.00009 0.00007 -0.00005 -0.00003 -0.00002 -0.00001 -0.00003 -0.00004 -0.00004 -0.00005 0.00001 -0.00000 -0.00001 -0.00001 0.00002 0.00003 0.00003 0.00004 3.33823 3.32914 2.68669 2.74984 2.68106 2.71957 2.57667 2.74395 2.54137 2.49559 2.50678 2.57646 2.91753 2.89946 2.87594 2.87351 2.07110 2.06919 2.05509 2.90155 2.06818 2.07099 2.05917 2.05222 2.64816 2.64144 2.89464 2.07162 2.06867 2.63143 2.62788 2.04326 2.06732 2.06484 2.06889 2.62415 2.04355 2.62316 2.04460 2.03617 2.03859 1.90860 1.88454 2.12609 1.91018 2.23606 1.79110 1.79135 1.85809 1.95655 1.91260 1.85641 1.94463 1.93397 1.76578 1.88555 1.89277 2.05606 1.92378 1.92740 1.79072 1.92491 1.87406 1.94712 1.99161 1.92886 2.00439 1.86303 1.89930 1.89681 1.92518 1.86962 1.94125 1.89953 1.88702 1.88994 1.94224 1.90320 2.16362 2.07507 2.04447 2.00819 1.90548 1.87612 1.91550 1.89746 1.85458 2.13360 2.02055 2.12904 2.13394 2.07005 2.07918 1.93099 1.95829 1.93655 1.87131 1.88087 1.88266 2.07024 2.10204 2.11090 2.06870 2.10450 2.10999 1.92719 2.14322 2.21266 2.07508 2.08818 2.11993 2.00479 2.12485 2.15349 -0.11576 1.90738 -2.22092 0.44350 2.61391 -1.57993 -0.29200 -2.38140 1.79243 0.55984 -1.51632 2.66415 -3.00890 -0.01306 1.58770 -2.61476 -0.54971 -1.37893 0.70180 2.76686 0.01852 -3.13860 3.00259 -0.15452 0.00376 -3.12689 -0.01500 -3.14030 0.00686 3.13730 -0.91602 -3.00247 1.18916 1.10814 -0.97831 -3.06986 -3.05885 1.13789 -0.95367 -0.94000 2.20966 -2.99175 0.15791 1.22811 -1.90541 -0.59619 1.46433 -2.61737 -2.64599 -0.58546 1.61602 1.40420 -2.81846 -0.61698 2.95497 0.85150 -1.16085 -1.34368 2.83604 0.82369 0.88759 -1.21587 3.05496 1.23243 -0.92981 -2.93452 -2.96599 1.15495 -0.84975 -0.92119 -3.08344 1.19504 -0.00184 3.13888 3.13182 -0.01065 -3.13871 -0.00228 0.01040 -3.13636 3.01793 -1.17622 0.93114 -1.10832 0.98072 3.08808 0.91334 3.00238 -1.17344 -3.13831 0.00517 0.00410 -3.13561 -0.00359 3.13688 -3.13999 0.00048 -3.13963 0.00323 0.00006 -3.14026 3.13938 -0.00349 -0.00109 3.13923 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000003 0.000583 0.000118 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.875940e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 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 1.7665 1.7617 1.4217 1.4552 1.4188 1.4391 1.3635 1.452 1.3448 1.3206 1.3265 1.3634 1.5439 1.5343 1.5219 1.5206 1.096 1.095 1.0875 1.5354 1.0944 1.0959 1.0897 1.086 1.4013 1.3978 1.5318 1.0963 1.0947 1.3925 1.3906 1.0812 1.094 1.0927 1.0948 1.3886 1.0814 1.3881 1.082 1.0775 1.0788 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 8 8 6 6 12 5 20 3 3 3 4 4 12 3 3 3 10 10 11 4 4 4 9 9 24 9 9 9 14 14 26 5 5 5 8 8 28 8 8 15 11 11 11 17 17 30 1 1 13 13 13 19 14 14 14 33 33 34 15 15 21 16 16 21 5 5 7 2 2 18 6 6 7 3 4 5 5 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 9 10 12 20 20 22 22 4 12 13 12 13 13 10 11 23 11 23 23 9 24 25 24 25 25 14 26 27 26 27 27 8 28 29 28 29 29 15 16 16 17 30 31 30 31 31 13 18 18 19 32 32 33 34 35 34 35 35 21 36 36 21 37 37 7 38 38 18 19 19 7 39 39 109.3531 107.9743 121.8172 109.4463 128.1157 102.6215 102.637 106.4608 112.1038 109.5832 106.3647 111.4196 110.8066 101.1704 108.0346 108.4473 117.8059 110.2225 110.4324 102.6 110.2888 107.376 111.5611 114.1127 110.5155 114.8435 106.7433 108.8216 108.6789 110.3044 107.1222 111.2265 108.8352 108.1175 108.2852 111.2825 109.0454 123.9661 118.8918 117.1405 115.0621 109.1758 107.492 109.7504 108.7166 106.2597 122.2459 115.7703 121.9838 122.2655 118.6054 119.1285 110.637 112.203 110.9566 107.2177 107.7659 107.8684 118.6172 120.4372 120.9455 118.528 120.5785 120.8934 110.4193 122.7972 126.7767 118.8934 119.6447 121.4619 114.8663 121.7446 123.386 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -6.6324 109.2865 -127.2494 25.4153 149.7722 -90.5163 -16.7351 -136.4509 102.6936 32.0845 -86.8693 152.6537 -172.4049 -0.7527 90.9672 -149.8159 -31.4974 -79.0121 40.2047 158.5233 1.0644 -179.825 172.0431 -8.8464 0.2195 -179.1567 -0.8605 -179.9271 0.3908 179.7555 -52.49 -172.0348 68.128 63.4871 -56.0578 -175.895 -175.2643 65.1908 -54.6464 -53.8585 126.6038 -171.4155 9.0469 70.3659 -109.1717 -34.167 83.8911 -149.9722 -151.6123 -33.5542 92.5824 80.4451 -161.4968 -35.3601 169.3069 48.7874 -66.5123 -76.9875 162.493 47.1933 50.8552 -69.6644 175.036 70.61 -53.279 -168.1393 -169.942 66.1691 -48.6912 -52.7833 -176.6722 68.4675 -0.1077 179.8436 179.4374 -0.6113 -179.8353 -0.1317 0.5956 -179.7008 172.9081 -67.3992 53.3447 -63.507 56.1857 176.9296 52.3259 172.0185 -67.2376 -179.8092 0.298 0.2364 -179.6564 -0.204 179.7323 -179.9061 0.0303 -179.8882 0.185 0.004 -179.9228 179.8723 -0.2014 -0.0638 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0475426089 PCM SMD-Coulomb. 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5.987890 4.467591 2.430442 7.500645 1.386873 2.762578 8.121288 0.000000 4.496107 2.697844 4.721431 4.118067 5.950569 6.904933 7.808475 3.812712 5.558542 4.907904 6.261927 4.614984 2.429990 7.615249 2.767003 1.384692 7.780795 2.407473 0.000000 5.703962 8.966905 3.747581 3.023906 1.334204 2.182907 1.310116 3.260479 3.733055 3.710987 5.188592 2.489391 4.634379 5.759145 5.604530 5.265957 5.895662 6.871267 6.592719 0.000000 3.950496 1.727615 5.001409 4.978076 6.430816 7.210002 8.449873 4.316542 6.046716 5.707919 6.590027 5.027590 2.792582 8.042621 2.386638 2.382502 8.433546 1.383501 1.382981 7.283366 0.000000 5.772766 10.035110 3.996239 4.349683 2.058067 1.306775 1.346914 4.173312 3.925231 4.609432 5.047269 3.443570 5.614893 5.423317 6.254652 6.589170 5.938071 7.617928 7.896669 2.063017 8.333757 0.000000 4.866441 8.633313 2.072688 2.768487 2.901320 2.818307 3.283100 2.847769 1.099146 2.165977 2.148342 3.420739 4.227770 2.671142 5.005454 5.122611 3.236230 6.333791 6.427652 3.163830 6.932436 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4.873951 4.818423 3.830360 2.357651 4.628623 5.741094 6.151455 2.704314 4.290961 3.271930 5.288806 3.577767 2.141926 6.439462 3.363564 1.080181 6.353127 3.842572 2.120693 4.943743 3.353180 6.489857 5.020299 3.108769 3.903586 5.863665 4.971528 3.271197 4.247810 6.992998 7.203744 0.000000 8.232820 11.003577 5.531352 5.679512 6.881760 6.821169 6.522146 6.323225 4.145953 4.306245 3.504027 7.325196 7.304623 2.162694 8.124318 7.741023 1.090234 9.190150 8.849540 6.689230 9.505650 6.585221 4.111028 4.349108 3.888381 4.284864 3.804946 7.996862 8.020949 2.519198 2.429577 7.401881 0.000000 7.223585 9.943013 4.339032 4.086833 5.355003 5.502468 5.049470 4.888375 2.923027 2.799114 2.931779 5.805749 5.986826 2.182867 6.970961 6.383181 1.090550 8.101104 7.595068 5.067274 8.362556 5.290659 2.837394 3.103401 2.205392 3.892839 3.353429 6.384982 6.608948 2.483300 3.064009 5.951452 1.749684 0.000000 7.273149 9.426587 4.670020 4.626598 6.434048 6.627982 6.564936 5.310725 3.412644 3.217145 2.805601 6.547266 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6.574751 2.525955 4.270260 3.543488 5.152662 3.513943 1.397787 6.407317 2.388443 0.000000 7.424756 9.686957 4.588516 4.742013 6.280727 6.455106 6.246653 5.359305 3.244724 3.310664 2.587751 6.513461 6.188064 1.531779 7.064763 6.467239 0.000000 2.683005 2.719547 4.334316 4.874641 5.882497 6.440366 7.993125 3.872635 5.568858 5.530778 6.067389 4.514118 2.443355 7.556947 1.392492 2.777291 8.034613 0.000000 4.544679 2.729389 4.709388 4.121081 6.054846 7.000887 7.935016 3.827472 5.517378 4.822119 6.212948 4.714478 2.441918 7.489242 2.780353 1.390614 7.506428 2.422262 0.000000 5.697698 9.115725 3.698563 3.038914 1.344843 2.211061 1.326541 3.268361 3.653202 3.723885 5.082960 2.515490 4.685215 5.703861 5.636848 5.377487 6.143318 6.936019 6.722809 0.000000 3.984864 1.761691 5.012494 4.994625 6.506947 7.271466 8.543242 4.333336 6.049477 5.663799 6.594393 5.102918 2.800019 7.989992 2.391576 2.388410 8.213756 1.388640 1.388121 7.384563 0.000000 5.743079 10.150722 4.004395 4.459927 2.095279 1.320623 1.363415 4.233172 3.973344 4.752000 5.023194 3.490026 5.675774 5.538888 6.280621 6.698988 6.405605 7.661118 8.011307 2.099993 8.411995 0.000000 5.018071 8.650802 2.080384 2.730451 2.863182 2.919250 3.166141 2.841212 1.095979 2.161100 2.162622 3.407111 4.227848 2.771865 5.062537 5.063823 3.541071 6.377230 6.377387 3.005162 6.922202 3.052507 0.000000 5.294717 6.770251 2.762759 2.088757 4.619224 5.328491 5.548948 2.795890 2.177113 1.094970 2.738419 4.209781 3.251040 3.495685 4.371379 3.260963 3.241930 5.250522 4.355624 4.775052 5.222772 5.792100 3.063542 0.000000 6.173498 8.239813 3.245122 2.046601 4.018014 4.755402 4.287456 3.199092 2.202506 1.087507 3.173765 4.136100 4.239625 3.443264 5.484801 4.375437 3.091826 6.559553 5.650323 3.694220 6.607984 4.837470 2.424232 1.793398 0.000000 4.612044 8.368254 2.515873 4.317599 4.758853 4.442046 5.461778 3.904609 2.113959 3.475984 1.094436 4.846386 4.679640 2.152138 4.978366 5.634865 3.501210 6.090246 6.644635 5.340261 6.822896 4.892263 2.515298 3.686070 4.110079 0.000000 4.912999 7.446491 2.692684 3.839887 5.318959 5.433316 6.198159 3.736585 2.142075 2.769080 1.095920 5.082099 4.171635 2.174031 4.667842 4.747943 2.798868 5.572162 5.640241 5.788087 5.987807 5.944774 3.057205 2.462683 3.480309 1.762121 0.000000 4.134540 6.703266 3.371232 2.564046 2.077840 3.291787 3.979508 2.150967 4.161397 3.926529 5.584083 1.089666 2.791254 6.718234 3.623494 3.397595 7.122623 4.704453 4.529679 2.730193 5.063294 4.152678 4.209913 4.574713 4.433860 5.815860 5.853406 0.000000 2.725575 6.651925 2.807491 3.330223 2.066030 2.580986 4.236162 2.186350 3.991028 4.362239 5.169427 1.085984 2.750875 6.468674 2.961461 3.913513 7.221152 4.194099 4.921751 3.328805 5.015530 3.815743 4.051746 4.971460 5.094343 5.069462 5.480731 1.771732 0.000000 6.811049 10.242381 4.043291 4.843773 5.325376 5.081929 5.034297 5.102819 2.773201 3.670891 2.159880 5.897077 6.236992 1.096253 6.944669 6.931549 2.164027 8.125724 8.113531 5.281061 8.631959 4.879623 2.518936 4.104974 3.598583 2.514791 3.071271 6.706270 6.452553 0.000000 6.914902 9.964240 4.520258 5.618726 6.507732 6.268966 6.609275 5.718851 3.475719 4.333808 2.136894 6.780018 6.514792 1.094693 7.024814 7.149382 2.149615 8.021152 8.131485 6.689104 8.511437 6.321335 3.711500 4.346702 4.507795 2.375289 2.529370 7.629569 7.213928 1.752751 0.000000 4.914378 4.866142 3.767544 2.311325 4.725419 5.842962 6.276410 2.685859 4.178137 3.118387 5.172206 3.662549 2.137776 6.245433 3.369021 1.081244 6.096902 3.858532 2.136984 5.064396 3.367347 6.611437 4.898375 2.867825 3.746554 5.820182 4.839707 3.407320 4.315496 6.727086 7.082970 0.000000 8.453665 10.733172 5.618453 5.754805 7.157427 7.254350 6.867014 6.413995 4.245206 4.338253 3.521662 7.506017 7.279642 2.173555 8.149612 7.541464 1.093978 9.115946 8.568093 6.913504 9.287529 7.057645 4.385445 4.297272 3.972808 4.302606 3.775897 8.112897 8.221943 2.530666 2.443821 7.131792 0.000000 7.428352 9.577502 4.445118 4.120921 5.757523 6.101310 5.616272 4.970432 3.048175 2.749599 2.934447 6.037557 5.900394 2.192087 6.940982 6.084534 1.092670 7.953329 7.206404 5.448079 8.050692 5.982323 3.233596 2.855148 2.235009 3.935336 3.236118 6.527671 6.861329 2.507209 3.073642 5.568038 1.760220 0.000000 7.369433 9.092005 4.742682 4.865767 6.762193 7.034374 7.010324 5.449174 3.580042 3.446591 2.811789 6.768332 6.019227 2.178203 6.846859 6.150591 1.094813 7.664642 7.040219 6.739274 7.733841 7.149958 4.149746 3.019808 3.414150 3.761904 2.577562 7.335202 7.444467 3.078645 2.544385 5.820352 1.768137 1.768234 0.000000 2.787240 2.862760 5.038693 5.852253 6.584202 6.988109 8.720761 4.743539 6.334263 6.462045 6.703890 5.258007 3.419765 8.214870 2.152711 3.858684 8.805639 1.081401 3.403422 7.727181 2.154563 8.257327 7.116680 6.190010 7.514752 6.580024 6.205047 5.513999 4.755804 8.783272 8.579674 4.939927 9.871229 8.809463 8.428167 0.000000 5.626445 2.878799 5.605392 4.714504 6.856597 7.887811 8.626850 4.678912 6.254959 5.361813 6.937733 5.561947 3.418738 8.105374 3.862304 2.152965 7.936701 3.403674 1.081957 7.385884 2.154015 8.828289 7.118034 4.803205 6.064781 7.472969 6.314561 5.248267 5.864858 8.764503 8.763385 2.467376 8.959329 7.584780 7.399794 4.299333 0.000000 6.198084 8.981981 4.158002 2.856729 2.130589 3.237061 2.152253 3.445073 4.037159 3.680973 5.520680 2.838992 4.725258 6.096931 5.838329 5.143926 6.284318 7.042055 6.468570 1.077494 7.292227 3.156525 3.554793 4.666976 3.502346 5.948580 6.108619 2.676777 3.797217 5.765496 7.142399 4.653177 7.055991 5.457565 6.808847 7.920416 6.999316 0.000000 6.350981 11.026116 4.732316 5.437084 3.135653 2.099263 2.154382 5.163666 4.623734 5.570794 5.438263 4.477909 6.584568 5.795452 7.083805 7.667946 6.783850 8.465711 8.965802 3.141472 9.298068 1.078771 3.646942 6.588261 5.624721 5.163299 6.433443 5.191562 4.672758 5.010926 6.455381 7.616219 7.324804 6.466643 7.603139 8.987813 9.811692 4.169381 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3612003 0.1449435 0.1259175 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= 615 615 615 615 615 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 2141.9957302043 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 -0.0469929149 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 2146.8750571502 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 -0.0475732952 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 2145.1552099572 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 -0.0473776242 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 2144.7297194478 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 -0.0473673258 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 2146.3446807246 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 -0.0474682657 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 2145.4287041120 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 -0.0473602661 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 2145.6803472898 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 -0.0473659650 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 2145.4693779788 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 -0.0473548138 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 2145.3871565725 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 -0.0473508473 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 2145.4400462247 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 -0.0473566051 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 2145.4531696085 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 -0.0473582149 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= 2.34D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 7.43D-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= 615 615 615 615 615 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1816.72853249641 -1816.94510281510 -0.216570318687 -1817.23276059005 -0.287657774950 -1817.24747062326 -0.014710033209 -1817.25807301900 -0.010602395746 -1817.25841990641 -0.000346887412 -1817.25846107380 -0.000041167385 -1817.25846383348 -0.000002759682 -1817.25846410800 -0.000000274519 -1817.25846413396 -0.000000025966 -1817.25846413676 -0.000000002795 -1817.25846413722 -0.000000000463 -1817.25846413733 -0.000000000108 -1817.25846413733 -0.000000000001 -1817.25846414 14 1.812065572129e+03 -8.607657483467e+03 2.812829274573e+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. -5.40565731e-01 1.07259055e+00 -1.35499328e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 17 17 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.000952168 0.002664557 0.016125938 0.003392581 -0.014930293 -0.001783997 -0.005033480 -0.002831039 0.014058079 0.007634918 0.004715314 -0.012319118 0.005595177 -0.008914881 -0.007681233 -0.002830194 -0.004777768 0.018147558 -0.002731840 0.013984287 -0.004250904 0.012572737 -0.007751231 -0.000439020 -0.009778965 0.008544044 -0.003108904 -0.011214499 0.002533248 -0.005717202 -0.001395148 -0.002134432 0.002188539 0.008157538 -0.004131239 0.001466985 -0.000063141 -0.000056532 -0.000784256 -0.002412475 0.001342292 0.002222141 0.001556818 -0.002359905 -0.005803013 0.000007379 0.002076268 -0.004861372 -0.001146885 0.001860922 -0.003636886 0.000141977 -0.003547245 0.003727609 0.000180230 -0.000542496 -0.004925822 0.006042572 -0.003538547 -0.015092129 -0.001724904 0.007508442 0.001165049 -0.007147450 0.013576644 0.010753084 0.002128414 -0.001057042 -0.000356998 0.001190150 -0.001118961 0.001030033 0.001067689 0.000522453 0.000381697 0.001624055 -0.000164615 0.001281780 0.000701312 -0.000944264 -0.001058545 -0.001744389 -0.000020311 -0.001402258 -0.001607215 -0.000433962 0.000083125 0.000806364 0.001527613 0.000797712 -0.001536736 -0.000815113 0.000703972 -0.000757781 0.001993250 0.000303801 -0.002282430 0.001463291 -0.000014859 0.001643000 0.000504090 -0.000221659 0.000010337 -0.002410861 -0.000986347 0.000069301 -0.000324888 0.000398984 0.000303295 -0.001075426 -0.000892336 -0.000176823 -0.001203992 0.000108015 -0.000289322 0.000268328 0.000392757 0.018147558 0.005292861 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1817.26384536100 -1817.26384620960 -0.000000848600 -1817.26384620968 -0.000000000080 -1817.26384621839 -0.000000008716 -1817.26384621883 -0.000000000440 -1817.26384621881 0.000000000028 -1817.26384621882 -0.000000000013 -1817.26384622 7 1.811337468964e+03 -8.566988381675e+03 2.792974846358e+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) PT104487.300S Wed Sep 8 23:17:23 2021 -4.97491059e-01 1.36991042e+00 -1.38138521e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1817.2638462 9.793E-9 6.763E-6 10.8718072,-15.422539,4.5507318,-4.0722135,-0.9885186,-1.8630492 C01 [X(C15H17Cl2N3O2)] -0.5826752 -0.5397744 -1.8443184 0.000001587 0.000003189 0.000005533 -0.000000561 -0.000009985 0.000006552 0.000000963 0.000009400 -0.000006538 -0.000003934 -0.000008698 0.000000020 0.000001724 0.000011249 -0.000015517 0.000006218 0.000021369 -0.000022411 0.000004103 -0.000017417 -0.000003477 0.000009035 -0.000004479 0.000003584 0.000013484 0.000002237 0.000005625 -0.000003679 -0.000004841 -0.000004453 0.000000722 -0.000000543 0.000001056 -0.000011892 0.000002824 -0.000004708 -0.000004138 0.000012819 0.000003880 -0.000001289 0.000001032 0.000005296 0.000001084 0.000002177 -0.000008088 -0.000002477 -0.000006459 0.000004262 -0.000001859 -0.000000761 0.000000394 0.000001496 -0.000006324 0.000016403 -0.000000231 -0.000010698 0.000003023 -0.000008568 0.000002407 0.000019887 -0.000004149 0.000014112 0.000002468 0.000007244 -0.000014667 -0.000019828 -0.000002553 0.000001314 -0.000000175 -0.000003123 -0.000000185 0.000000969 -0.000001915 -0.000001438 -0.000001273 0.000002002 0.000002412 0.000000883 -0.000000009 0.000001037 0.000005741 0.000000886 -0.000001193 -0.000002275 0.000003470 -0.000000620 -0.000001561 0.000000882 0.000002251 -0.000000773 0.000001003 0.000004253 0.000002906 -0.000001581 -0.000003823 0.000000158 -0.000000745 -0.000001978 0.000001498 -0.000000924 -0.000003685 0.000002917 -0.000001930 -0.000000409 0.000005070 0.000001209 0.000003539 0.000003570 -0.000006644 -0.000004688 0.000005800 0.000001619 -0.000000704 -0.000009091 0.000003468 0.000005971 -0.000007325 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-DEPAZ13 PAULAPLA Optimization propiconazole_RR CONF212 water EM64L-G16RevC.01 111 C1[X(C15H17Cl2N3O2)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization propiconazole_RR CONF212 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 35 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/paulapla/almacen/ADAMA/censo_results/propiconazole_RR/water/CONF212/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 1.7665 1.7617 1.4217 1.4552 1.4188 1.4391 1.3635 1.452 1.3448 1.3206 1.3265 1.3634 1.5439 1.5343 1.5219 1.5206 1.096 1.095 1.0875 1.5354 1.0944 1.0959 1.0897 1.086 1.4013 1.3978 1.5318 1.0963 1.0947 1.3925 1.3906 1.0812 1.094 1.0927 1.0948 1.3886 1.0814 1.3881 1.082 1.0775 1.0788 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 8 8 6 6 12 5 20 3 3 3 4 4 12 3 3 3 10 10 11 4 4 4 9 9 24 9 9 9 14 14 26 5 5 5 8 8 28 8 8 15 11 11 11 17 17 30 1 1 13 13 13 19 14 14 14 33 33 34 15 15 21 16 16 21 5 5 7 2 2 18 6 6 7 3 4 5 5 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 9 10 12 20 20 22 22 4 12 13 12 13 13 10 11 23 11 23 23 9 24 25 24 25 25 14 26 27 26 27 27 8 28 29 28 29 29 15 16 16 17 30 31 30 31 31 13 18 18 19 32 32 33 34 35 34 35 35 21 36 36 21 37 37 7 38 38 18 19 19 7 39 39 109.3531 107.9743 121.8172 109.4463 128.1157 102.6215 102.637 106.4608 112.1038 109.5832 106.3647 111.4196 110.8066 101.1704 108.0346 108.4473 117.8059 110.2225 110.4324 102.6 110.2888 107.376 111.5611 114.1127 110.5155 114.8435 106.7433 108.8216 108.6789 110.3044 107.1222 111.2265 108.8352 108.1175 108.2852 111.2825 109.0454 123.9661 118.8918 117.1405 115.0621 109.1758 107.492 109.7504 108.7166 106.2597 122.2459 115.7703 121.9838 122.2655 118.6054 119.1285 110.637 112.203 110.9566 107.2177 107.7659 107.8684 118.6172 120.4372 120.9455 118.528 120.5785 120.8934 110.4193 122.7972 126.7767 118.8934 119.6447 121.4619 114.8663 121.7446 123.386 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 -6.6324 109.2865 -127.2494 25.4153 149.7722 -90.5163 -16.7351 -136.4509 102.6936 32.0845 -86.8693 152.6537 -172.4049 -0.7527 90.9672 -149.8159 -31.4974 -79.0121 40.2047 158.5233 1.0644 -179.825 172.0431 -8.8464 0.2195 -179.1567 -0.8605 -179.9271 0.3908 179.7555 -52.49 -172.0348 68.128 63.4871 -56.0578 -175.895 -175.2643 65.1908 -54.6464 -53.8585 126.6038 -171.4155 9.0469 70.3659 -109.1717 -34.167 83.8911 -149.9722 -151.6123 -33.5542 92.5824 80.4451 -161.4968 -35.3601 169.3069 48.7874 -66.5123 -76.9875 162.493 47.1933 50.8552 -69.6644 175.036 70.61 -53.279 -168.1393 -169.942 66.1691 -48.6912 -52.7833 -176.6722 68.4675 -0.1077 179.8436 179.4374 -0.6113 -179.8353 -0.1317 0.5956 -179.7008 172.9081 -67.3992 53.3447 -63.507 56.1857 176.9296 52.3259 172.0185 -67.2376 -179.8092 0.298 0.2364 -179.6564 -0.204 179.7323 -179.9061 0.0303 -179.8882 0.185 0.004 -179.9228 179.8723 -0.2014 -0.0638 179.8625 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00192 0.00248 0.00406 0.00448 0.00458 0.00553 0.00747 0.00763 0.01076 0.01341 0.01711 0.01784 0.02073 0.02394 0.02439 0.02522 0.02753 0.02999 0.03351 0.03441 0.03696 0.03763 0.03792 0.03824 0.04058 0.04259 0.04415 0.04525 0.04609 0.05032 0.05123 0.05310 0.05813 0.06005 0.07088 0.07167 0.07286 0.07481 0.08301 0.09020 0.09454 0.09842 0.10364 0.10683 0.11157 0.11228 0.11547 0.11703 0.11785 0.11998 0.12010 0.12266 0.13456 0.14745 0.14992 0.15361 0.15739 0.15870 0.17598 0.18286 0.19372 0.19585 0.20159 0.21178 0.21351 0.22174 0.22595 0.23641 0.24004 0.24522 0.25213 0.25302 0.25410 0.26247 0.27849 0.28434 0.28909 0.30013 0.30617 0.30879 0.32318 0.32555 0.32940 0.32946 0.33067 0.33210 0.33254 0.33448 0.34135 0.34523 0.34717 0.35244 0.35327 0.36022 0.36239 0.36374 0.36506 0.37180 0.37642 0.37969 0.39129 0.39684 0.40424 0.41931 0.42607 0.45466 0.46394 0.48783 0.50306 0.53176 0.55036 Angle between quadratic step and forces= 75.35 degrees. 1 2 0.00018704 0.00000002 0.00000001 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 3.33822 3.32911 2.68670 2.74987 2.68106 2.71957 2.57669 2.74395 2.54138 2.49562 2.50680 2.57648 2.91755 2.89948 2.87591 2.87349 2.07110 2.06919 2.05509 2.90154 2.06819 2.07099 2.05917 2.05221 2.64815 2.64143 2.89464 2.07162 2.06867 2.63143 2.62788 2.04326 2.06732 2.06485 2.06890 2.62415 2.04355 2.62317 2.04460 2.03617 2.03858 1.90857 1.88451 2.12611 1.91020 2.23604 1.79108 1.79135 1.85809 1.95658 1.91259 1.85641 1.94464 1.93394 1.76576 1.88556 1.89276 2.05610 1.92375 1.92741 1.79071 1.92490 1.87407 1.94711 1.99164 1.92886 2.00440 1.86302 1.89929 1.89680 1.92518 1.86963 1.94127 1.89953 1.88701 1.88993 1.94225 1.90320 2.16362 2.07505 2.04449 2.00821 1.90548 1.87609 1.91551 1.89746 1.85458 2.13359 2.02057 2.12902 2.13394 2.07005 2.07918 1.93098 1.95831 1.93656 1.87130 1.88087 1.88266 2.07026 2.10203 2.11090 2.06870 2.10449 2.10999 1.92718 2.14322 2.21267 2.07508 2.08819 2.11991 2.00479 2.12484 2.15349 -0.11576 1.90741 -2.22092 0.44358 2.61402 -1.57981 -0.29208 -2.38152 1.79234 0.55998 -1.51616 2.66431 -3.00903 -0.01314 1.58768 -2.61478 -0.54973 -1.37902 0.70171 2.76675 0.01858 -3.13854 3.00272 -0.15440 0.00383 -3.12687 -0.01502 -3.14032 0.00682 3.13732 -0.91612 -3.00257 1.18906 1.10806 -0.97839 -3.06995 -3.05894 1.13779 -0.95376 -0.94001 2.20965 -2.99176 0.15790 1.22812 -1.90541 -0.59633 1.46418 -2.61751 -2.64613 -0.58563 1.61587 1.40403 -2.81865 -0.61715 2.95496 0.85150 -1.16086 -1.34368 2.83604 0.82368 0.88759 -1.21587 3.05495 1.23238 -0.92989 -2.93458 -2.96605 1.15487 -0.84982 -0.92124 -3.08351 1.19498 -0.00188 3.13886 3.13177 -0.01067 -3.13872 -0.00230 0.01040 -3.13637 3.01782 -1.17634 0.93104 -1.10841 0.98062 3.08800 0.91326 3.00229 -1.17352 -3.13826 0.00520 0.00413 -3.13560 -0.00356 3.13692 -3.13995 0.00053 -3.13964 0.00323 0.00007 -3.14025 3.13936 -0.00352 -0.00111 3.13919 0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00002 -0.00002 -0.00002 -0.00002 -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 -0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00000 -0.00002 -0.00000 -0.00003 -0.00004 -0.00004 -0.00003 -0.00002 -0.00003 0.00003 0.00003 -0.00000 -0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00001 0.00001 0.00005 0.00007 -0.00004 -0.00002 0.00005 0.00001 -0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00001 0.00003 -0.00000 0.00003 -0.00006 0.00005 -0.00004 0.00004 0.00001 -0.00001 0.00001 -0.00004 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00000 0.00002 -0.00001 -0.00002 0.00001 0.00001 -0.00002 -0.00002 -0.00000 0.00003 -0.00001 0.00001 -0.00000 -0.00000 -0.00003 0.00003 0.00001 -0.00000 -0.00001 0.00002 -0.00002 -0.00000 0.00001 -0.00000 0.00000 -0.00003 0.00002 0.00001 -0.00001 -0.00000 0.00001 0.00001 0.00000 -0.00002 -0.00001 -0.00002 0.00002 -0.00000 0.00000 -0.00000 -0.00011 -0.00011 -0.00010 -0.00007 -0.00012 -0.00015 0.00026 0.00028 0.00026 -0.00031 -0.00035 -0.00033 0.00011 0.00002 0.00004 0.00008 0.00005 0.00016 0.00020 0.00017 -0.00001 -0.00006 -0.00012 -0.00017 -0.00002 -0.00000 -0.00000 0.00005 0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00023 0.00027 0.00024 0.00024 0.00028 0.00024 0.00030 0.00034 0.00030 -0.00005 -0.00005 -0.00004 -0.00004 -0.00004 -0.00003 -0.00006 -0.00006 -0.00005 -0.00000 0.00003 0.00002 -0.00000 0.00003 0.00002 -0.00001 0.00002 0.00001 0.00006 0.00003 0.00005 0.00002 -0.00000 0.00001 0.00000 0.00002 0.00014 0.00014 0.00013 0.00011 0.00012 0.00010 0.00011 0.00011 0.00010 -0.00005 -0.00004 -0.00003 -0.00002 -0.00003 -0.00006 -0.00005 -0.00008 0.00000 -0.00000 -0.00001 -0.00001 0.00003 0.00003 0.00006 0.00006 0.00003 0.00005 -0.00002 -0.00005 0.00000 -0.00000 -0.00002 -0.00000 -0.00003 -0.00004 -0.00004 -0.00003 -0.00002 -0.00003 0.00003 0.00003 -0.00000 -0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00001 0.00001 0.00005 0.00007 -0.00004 -0.00002 0.00005 0.00001 -0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00001 0.00003 -0.00000 0.00003 -0.00006 0.00005 -0.00004 0.00004 0.00001 -0.00001 0.00001 -0.00004 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00000 0.00002 -0.00001 -0.00002 0.00001 0.00001 -0.00002 -0.00002 -0.00000 0.00003 -0.00001 0.00001 -0.00000 -0.00000 -0.00003 0.00003 0.00001 -0.00000 -0.00001 0.00002 -0.00002 -0.00000 0.00001 -0.00000 0.00000 -0.00003 0.00002 0.00001 -0.00001 -0.00000 0.00001 0.00001 0.00000 -0.00002 -0.00001 -0.00002 0.00002 -0.00000 0.00000 -0.00000 -0.00011 -0.00011 -0.00010 -0.00007 -0.00012 -0.00015 0.00026 0.00028 0.00026 -0.00031 -0.00035 -0.00033 0.00011 0.00002 0.00004 0.00008 0.00005 0.00016 0.00020 0.00017 -0.00001 -0.00006 -0.00012 -0.00017 -0.00002 -0.00000 -0.00000 0.00005 0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00023 0.00027 0.00024 0.00024 0.00028 0.00024 0.00030 0.00034 0.00030 -0.00005 -0.00005 -0.00004 -0.00004 -0.00004 -0.00003 -0.00006 -0.00006 -0.00005 -0.00000 0.00003 0.00002 -0.00000 0.00003 0.00002 -0.00001 0.00002 0.00001 0.00006 0.00003 0.00005 0.00002 -0.00000 0.00001 0.00000 0.00002 0.00014 0.00014 0.00013 0.00011 0.00012 0.00010 0.00011 0.00011 0.00010 -0.00005 -0.00004 -0.00003 -0.00002 -0.00003 -0.00006 -0.00005 -0.00008 0.00000 -0.00000 -0.00001 -0.00001 0.00003 0.00003 0.00006 0.00006 3.33825 3.32916 2.68668 2.74982 2.68106 2.71957 2.57668 2.74394 2.54136 2.49557 2.50676 2.57645 2.91753 2.89946 2.87595 2.87352 2.07110 2.06919 2.05510 2.90155 2.06818 2.07099 2.05917 2.05222 2.64816 2.64144 2.89465 2.07162 2.06867 2.63144 2.62789 2.04326 2.06732 2.06484 2.06889 2.62415 2.04354 2.62315 2.04460 2.03617 2.03859 1.90862 1.88457 2.12607 1.91018 2.23609 1.79109 1.79135 1.85809 1.95656 1.91259 1.85643 1.94463 1.93395 1.76579 1.88556 1.89279 2.05605 1.92379 1.92737 1.79075 1.92491 1.87405 1.94712 1.99161 1.92885 2.00439 1.86302 1.89930 1.89681 1.92518 1.86962 1.94127 1.89955 1.88700 1.88996 1.94224 1.90318 2.16363 2.07507 2.04446 2.00819 1.90548 1.87612 1.91550 1.89747 1.85458 2.13359 2.02054 2.12905 2.13395 2.07005 2.07917 1.93100 1.95829 1.93656 1.87131 1.88087 1.88266 2.07023 2.10205 2.11091 2.06869 2.10449 2.11000 1.92719 2.14322 2.21265 2.07507 2.08818 2.11993 2.00479 2.12485 2.15349 -0.11587 1.90730 -2.22102 0.44351 2.61390 -1.57996 -0.29182 -2.38124 1.79260 0.55967 -1.51651 2.66397 -3.00892 -0.01312 1.58772 -2.61471 -0.54968 -1.37886 0.70190 2.76693 0.01857 -3.13860 3.00260 -0.15457 0.00381 -3.12688 -0.01502 -3.14027 0.00683 3.13732 -0.91611 -3.00259 1.18906 1.10807 -0.97841 -3.06994 -3.05893 1.13778 -0.95375 -0.94001 2.20967 -2.99176 0.15791 1.22810 -1.90541 -0.59609 1.46445 -2.61727 -2.64589 -0.58535 1.61611 1.40433 -2.81831 -0.61685 2.95492 0.85145 -1.16090 -1.34372 2.83600 0.82365 0.88753 -1.21593 3.05491 1.23238 -0.92986 -2.93457 -2.96605 1.15490 -0.84980 -0.92125 -3.08349 1.19499 -0.00182 3.13890 3.13182 -0.01064 -3.13872 -0.00229 0.01040 -3.13635 3.01795 -1.17619 0.93117 -1.10830 0.98074 3.08810 0.91337 3.00240 -1.17342 -3.13831 0.00516 0.00410 -3.13562 -0.00359 3.13686 -3.14000 0.00045 -3.13964 0.00323 0.00006 -3.14025 3.13939 -0.00349 -0.00106 3.13925 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000003 0.000779 0.000187 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.079326e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 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 1.7665 1.7617 1.4217 1.4552 1.4188 1.4391 1.3635 1.452 1.3448 1.3206 1.3265 1.3634 1.5439 1.5343 1.5219 1.5206 1.096 1.095 1.0875 1.5354 1.0944 1.0959 1.0897 1.086 1.4013 1.3978 1.5318 1.0963 1.0947 1.3925 1.3906 1.0812 1.094 1.0927 1.0948 1.3886 1.0814 1.3881 1.082 1.0775 1.0788 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 8 8 6 6 12 5 20 3 3 3 4 4 12 3 3 3 10 10 11 4 4 4 9 9 24 9 9 9 14 14 26 5 5 5 8 8 28 8 8 15 11 11 11 17 17 30 1 1 13 13 13 19 14 14 14 33 33 34 15 15 21 16 16 21 5 5 7 2 2 18 6 6 7 3 4 5 5 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 9 10 12 20 20 22 22 4 12 13 12 13 13 10 11 23 11 23 23 9 24 25 24 25 25 14 26 27 26 27 27 8 28 29 28 29 29 15 16 16 17 30 31 30 31 31 13 18 18 19 32 32 33 34 35 34 35 35 21 36 36 21 37 37 7 38 38 18 19 19 7 39 39 109.3531 107.9743 121.8172 109.4463 128.1157 102.6215 102.637 106.4608 112.1038 109.5832 106.3647 111.4196 110.8066 101.1704 108.0346 108.4473 117.8059 110.2225 110.4324 102.6 110.2888 107.376 111.5611 114.1127 110.5155 114.8435 106.7433 108.8216 108.6789 110.3044 107.1222 111.2265 108.8352 108.1175 108.2852 111.2825 109.0454 123.9661 118.8918 117.1405 115.0621 109.1758 107.492 109.7504 108.7166 106.2597 122.2459 115.7703 121.9838 122.2655 118.6054 119.1285 110.637 112.203 110.9566 107.2177 107.7659 107.8684 118.6172 120.4372 120.9455 118.528 120.5785 120.8934 110.4193 122.7972 126.7767 118.8934 119.6447 121.4619 114.8663 121.7446 123.386 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -6.6324 109.2865 -127.2494 25.4153 149.7722 -90.5163 -16.7351 -136.4509 102.6936 32.0845 -86.8693 152.6537 -172.4049 -0.7527 90.9672 -149.8159 -31.4974 -79.0121 40.2047 158.5233 1.0644 -179.825 172.0431 -8.8464 0.2195 -179.1567 -0.8605 -179.9271 0.3908 179.7555 -52.49 -172.0348 68.128 63.4871 -56.0578 -175.895 -175.2643 65.1908 -54.6464 -53.8585 126.6038 -171.4155 9.0469 70.3659 -109.1717 -34.167 83.8911 -149.9722 -151.6123 -33.5542 92.5824 80.4451 -161.4968 -35.3601 169.3069 48.7874 -66.5123 -76.9875 162.493 47.1933 50.8552 -69.6644 175.036 70.61 -53.279 -168.1393 -169.942 66.1691 -48.6912 -52.7833 -176.6722 68.4675 -0.1077 179.8436 179.4374 -0.6113 -179.8353 -0.1317 0.5956 -179.7008 172.9081 -67.3992 53.3447 -63.507 56.1857 176.9296 52.3259 172.0185 -67.2376 -179.8092 0.298 0.2364 -179.6564 -0.204 179.7323 -179.9061 0.0303 -179.8882 0.185 0.004 -179.9228 179.8723 -0.2014 -0.0638 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2145.4531696085 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 -0.0473582149 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 5.383866 0.000000 3.076150 6.728141 0.000000 4.607688 6.704993 2.275381 0.000000 4.416753 8.236497 2.860045 2.852685 0.000000 4.459665 8.985421 3.130509 3.896637 1.363528 0.000000 6.447513 10.290931 4.363708 4.107712 2.193886 2.262128 0.000000 3.208770 6.094955 1.421743 1.418757 2.472922 3.304866 4.296820 0.000000 4.507327 7.742428 1.455169 2.311437 3.304665 3.551160 4.092963 2.347355 0.000000 5.152610 7.322077 2.300358 1.439137 3.669559 4.385672 4.456877 2.311739 1.521868 0.000000 4.988734 8.160549 2.408271 3.685517 4.690345 4.655667 5.320010 3.603820 1.520587 2.605235 0.000000 3.425985 6.813791 2.461077 2.372932 1.452034 2.460741 3.602076 1.543901 3.376868 3.505411 4.735562 0.000000 2.779558 4.561684 2.416171 2.440702 3.820329 4.618045 5.785444 1.534341 3.496460 3.262711 4.410559 2.533919 0.000000 6.504146 9.526945 3.806482 4.644688 5.617326 5.516488 5.687918 4.886770 2.575185 3.343340 1.535430 5.926217 5.809166 0.000000 1.766512 4.011667 3.018949 3.764351 4.550320 5.071975 6.642333 2.592400 4.334856 4.448082 4.978126 3.243240 1.401343 6.484527 0.000000 4.047899 4.015708 3.530260 2.736894 4.769230 5.759137 6.574751 2.525955 4.270260 3.543488 5.152662 3.513943 1.397787 6.407317 2.388443 0.000000 7.424756 9.686957 4.588516 4.742013 6.280727 6.455106 6.246653 5.359305 3.244724 3.310664 2.587751 6.513461 6.188064 1.531779 7.064763 6.467239 0.000000 2.683005 2.719547 4.334316 4.874641 5.882497 6.440366 7.993125 3.872635 5.568858 5.530778 6.067389 4.514118 2.443355 7.556947 1.392492 2.777291 8.034613 0.000000 4.544679 2.729389 4.709388 4.121081 6.054846 7.000887 7.935016 3.827472 5.517378 4.822119 6.212948 4.714478 2.441918 7.489242 2.780353 1.390614 7.506428 2.422262 0.000000 5.697698 9.115725 3.698563 3.038914 1.344843 2.211061 1.326541 3.268361 3.653202 3.723885 5.082960 2.515490 4.685215 5.703861 5.636848 5.377487 6.143318 6.936019 6.722809 0.000000 3.984864 1.761691 5.012494 4.994625 6.506947 7.271466 8.543242 4.333336 6.049477 5.663799 6.594393 5.102918 2.800019 7.989992 2.391576 2.388410 8.213756 1.388640 1.388121 7.384563 0.000000 5.743079 10.150722 4.004395 4.459927 2.095279 1.320623 1.363415 4.233172 3.973344 4.752000 5.023194 3.490026 5.675774 5.538888 6.280621 6.698988 6.405605 7.661118 8.011307 2.099993 8.411995 0.000000 5.018071 8.650802 2.080384 2.730451 2.863182 2.919250 3.166141 2.841212 1.095979 2.161100 2.162622 3.407111 4.227848 2.771865 5.062537 5.063823 3.541071 6.377230 6.377387 3.005162 6.922202 3.052507 0.000000 5.294717 6.770251 2.762759 2.088757 4.619224 5.328491 5.548948 2.795890 2.177113 1.094970 2.738419 4.209781 3.251040 3.495685 4.371379 3.260963 3.241930 5.250522 4.355624 4.775052 5.222772 5.792100 3.063542 0.000000 6.173498 8.239813 3.245122 2.046601 4.018014 4.755402 4.287456 3.199092 2.202506 1.087507 3.173765 4.136100 4.239625 3.443264 5.484801 4.375437 3.091826 6.559553 5.650323 3.694220 6.607984 4.837470 2.424232 1.793398 0.000000 4.612044 8.368254 2.515873 4.317599 4.758853 4.442046 5.461778 3.904609 2.113959 3.475984 1.094436 4.846386 4.679640 2.152138 4.978366 5.634865 3.501210 6.090246 6.644635 5.340261 6.822896 4.892263 2.515298 3.686070 4.110079 0.000000 4.912999 7.446491 2.692684 3.839887 5.318959 5.433316 6.198159 3.736585 2.142075 2.769080 1.095920 5.082099 4.171635 2.174031 4.667842 4.747943 2.798868 5.572162 5.640241 5.788087 5.987807 5.944774 3.057205 2.462683 3.480309 1.762121 0.000000 4.134540 6.703266 3.371232 2.564046 2.077840 3.291787 3.979508 2.150967 4.161397 3.926529 5.584083 1.089666 2.791254 6.718234 3.623494 3.397595 7.122623 4.704453 4.529679 2.730193 5.063294 4.152678 4.209913 4.574713 4.433860 5.815860 5.853406 0.000000 2.725575 6.651925 2.807491 3.330223 2.066030 2.580986 4.236162 2.186350 3.991028 4.362239 5.169427 1.085984 2.750875 6.468674 2.961461 3.913513 7.221152 4.194099 4.921751 3.328805 5.015530 3.815743 4.051746 4.971460 5.094343 5.069462 5.480731 1.771732 0.000000 6.811049 10.242381 4.043291 4.843773 5.325376 5.081929 5.034297 5.102819 2.773201 3.670891 2.159880 5.897077 6.236992 1.096253 6.944669 6.931549 2.164027 8.125724 8.113531 5.281061 8.631959 4.879623 2.518936 4.104974 3.598583 2.514791 3.071271 6.706270 6.452553 0.000000 6.914902 9.964240 4.520258 5.618726 6.507732 6.268966 6.609275 5.718851 3.475719 4.333808 2.136894 6.780018 6.514792 1.094693 7.024814 7.149382 2.149615 8.021152 8.131485 6.689104 8.511437 6.321335 3.711500 4.346702 4.507795 2.375289 2.529370 7.629569 7.213928 1.752751 0.000000 4.914378 4.866142 3.767544 2.311325 4.725419 5.842962 6.276410 2.685859 4.178137 3.118387 5.172206 3.662549 2.137776 6.245433 3.369021 1.081244 6.096902 3.858532 2.136984 5.064396 3.367347 6.611437 4.898375 2.867825 3.746554 5.820182 4.839707 3.407320 4.315496 6.727086 7.082970 0.000000 8.453665 10.733172 5.618453 5.754805 7.157427 7.254350 6.867014 6.413995 4.245206 4.338253 3.521662 7.506017 7.279642 2.173555 8.149612 7.541464 1.093978 9.115946 8.568093 6.913504 9.287529 7.057645 4.385445 4.297272 3.972808 4.302606 3.775897 8.112897 8.221943 2.530666 2.443821 7.131792 0.000000 7.428352 9.577502 4.445118 4.120921 5.757523 6.101310 5.616272 4.970432 3.048175 2.749599 2.934447 6.037557 5.900394 2.192087 6.940982 6.084534 1.092670 7.953329 7.206404 5.448079 8.050692 5.982323 3.233596 2.855148 2.235009 3.935336 3.236118 6.527671 6.861329 2.507209 3.073642 5.568038 1.760220 0.000000 7.369433 9.092005 4.742682 4.865767 6.762193 7.034374 7.010324 5.449174 3.580042 3.446591 2.811789 6.768332 6.019227 2.178203 6.846859 6.150591 1.094813 7.664642 7.040219 6.739274 7.733841 7.149958 4.149746 3.019808 3.414150 3.761904 2.577562 7.335202 7.444467 3.078645 2.544385 5.820352 1.768137 1.768234 0.000000 2.787240 2.862760 5.038693 5.852253 6.584202 6.988109 8.720761 4.743539 6.334263 6.462045 6.703890 5.258007 3.419765 8.214870 2.152711 3.858684 8.805639 1.081401 3.403422 7.727181 2.154563 8.257327 7.116680 6.190010 7.514752 6.580024 6.205047 5.513999 4.755804 8.783272 8.579674 4.939927 9.871229 8.809463 8.428167 0.000000 5.626445 2.878799 5.605392 4.714504 6.856597 7.887811 8.626850 4.678912 6.254959 5.361813 6.937733 5.561947 3.418738 8.105374 3.862304 2.152965 7.936701 3.403674 1.081957 7.385884 2.154015 8.828289 7.118034 4.803205 6.064781 7.472969 6.314561 5.248267 5.864858 8.764503 8.763385 2.467376 8.959329 7.584780 7.399794 4.299333 0.000000 6.198084 8.981981 4.158002 2.856729 2.130589 3.237061 2.152253 3.445073 4.037159 3.680973 5.520680 2.838992 4.725258 6.096931 5.838329 5.143926 6.284318 7.042055 6.468570 1.077494 7.292227 3.156525 3.554793 4.666976 3.502346 5.948580 6.108619 2.676777 3.797217 5.765496 7.142399 4.653177 7.055991 5.457565 6.808847 7.920416 6.999316 0.000000 6.350981 11.026116 4.732316 5.437084 3.135653 2.099263 2.154382 5.163666 4.623734 5.570794 5.438263 4.477909 6.584568 5.795452 7.083805 7.667946 6.783850 8.465711 8.965802 3.141472 9.298068 1.078771 3.646942 6.588261 5.624721 5.163299 6.433443 5.191562 4.672758 5.010926 6.455381 7.616219 7.324804 6.466643 7.603139 8.987813 9.811692 4.169381 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3612003 0.1449435 0.1259175 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= 7.43D-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= 615 615 615 615 615 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1817.26384621886 -1817.26384622 1 1.811337466566e+03 -8.566988388093e+03 2.792974855173e+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. 12057 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= 790000000 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= 2.54D+02 6.10D+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= 4.33D+01 9.26D-01. 117 vectors produced by pass 2 Test12= 4.54D-14 1.00D-09 XBig12= 3.09D-01 6.09D-02. 117 vectors produced by pass 3 Test12= 4.54D-14 1.00D-09 XBig12= 1.76D-03 3.61D-03. 117 vectors produced by pass 4 Test12= 4.54D-14 1.00D-09 XBig12= 6.42D-06 2.94D-04. 104 vectors produced by pass 5 Test12= 4.54D-14 1.00D-09 XBig12= 1.64D-08 1.32D-05. 46 vectors produced by pass 6 Test12= 4.54D-14 1.00D-09 XBig12= 2.51D-11 3.84D-07. 3 vectors produced by pass 7 Test12= 4.54D-14 1.00D-09 XBig12= 2.92D-14 1.18D-08. InvSVY: IOpt=1 It= 1 EMax= 3.38D-14 Solved reduced A of dimension 738 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 314.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 380.028 -15.531 249.624 5.423 -33.399 314.815 388.695 -16.419 256.301 2.857 -39.967 344.723 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT97762.500S Thu Sep 9 00:26:07 2021 -4.97491336e-01 1.36990988e+00 -1.38138415e+00 3.80027769e+02 -1.55307037e+01 2.49624292e+02 5.42319370e+00 -3.33988166e+01 3.14814856e+02 -10.3699 -0.0012 -0.0010 0.0017 4.5655 11.2509 25.1030 36.4584 41.8938 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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-0.000001580 -0.000003821 0.000000151 -0.000000744 -0.000001979 0.000001498 -0.000000925 -0.000003687 0.000002918 -0.000001930 -0.000000407 0.000005071 0.000001208 0.000003541 0.000003559 -0.000006644 -0.000004694 0.000005790 0.000001616 -0.000000698 -0.000009087 0.000003467 0.000005972 -0.000007328 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 9-Sep-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C15H17Cl2N3O2)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/propiconazole_RR/water/CONF21 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction propiconazole_RR CONF212 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 2145.4531696085 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 -0.0473582149 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.383866 0.000000 3.076150 6.728141 0.000000 4.607688 6.704993 2.275381 0.000000 4.416753 8.236497 2.860045 2.852685 0.000000 4.459665 8.985421 3.130509 3.896637 1.363528 0.000000 6.447513 10.290931 4.363708 4.107712 2.193886 2.262128 0.000000 3.208770 6.094955 1.421743 1.418757 2.472922 3.304866 4.296820 0.000000 4.507327 7.742428 1.455169 2.311437 3.304665 3.551160 4.092963 2.347355 0.000000 5.152610 7.322077 2.300358 1.439137 3.669559 4.385672 4.456877 2.311739 1.521868 0.000000 4.988734 8.160549 2.408271 3.685517 4.690345 4.655667 5.320010 3.603820 1.520587 2.605235 0.000000 3.425985 6.813791 2.461077 2.372932 1.452034 2.460741 3.602076 1.543901 3.376868 3.505411 4.735562 0.000000 2.779558 4.561684 2.416171 2.440702 3.820329 4.618045 5.785444 1.534341 3.496460 3.262711 4.410559 2.533919 0.000000 6.504146 9.526945 3.806482 4.644688 5.617326 5.516488 5.687918 4.886770 2.575185 3.343340 1.535430 5.926217 5.809166 0.000000 1.766512 4.011667 3.018949 3.764351 4.550320 5.071975 6.642333 2.592400 4.334856 4.448082 4.978126 3.243240 1.401343 6.484527 0.000000 4.047899 4.015708 3.530260 2.736894 4.769230 5.759137 6.574751 2.525955 4.270260 3.543488 5.152662 3.513943 1.397787 6.407317 2.388443 0.000000 7.424756 9.686957 4.588516 4.742013 6.280727 6.455106 6.246653 5.359305 3.244724 3.310664 2.587751 6.513461 6.188064 1.531779 7.064763 6.467239 0.000000 2.683005 2.719547 4.334316 4.874641 5.882497 6.440366 7.993125 3.872635 5.568858 5.530778 6.067389 4.514118 2.443355 7.556947 1.392492 2.777291 8.034613 0.000000 4.544679 2.729389 4.709388 4.121081 6.054846 7.000887 7.935016 3.827472 5.517378 4.822119 6.212948 4.714478 2.441918 7.489242 2.780353 1.390614 7.506428 2.422262 0.000000 5.697698 9.115725 3.698563 3.038914 1.344843 2.211061 1.326541 3.268361 3.653202 3.723885 5.082960 2.515490 4.685215 5.703861 5.636848 5.377487 6.143318 6.936019 6.722809 0.000000 3.984864 1.761691 5.012494 4.994625 6.506947 7.271466 8.543242 4.333336 6.049477 5.663799 6.594393 5.102918 2.800019 7.989992 2.391576 2.388410 8.213756 1.388640 1.388121 7.384563 0.000000 5.743079 10.150722 4.004395 4.459927 2.095279 1.320623 1.363415 4.233172 3.973344 4.752000 5.023194 3.490026 5.675774 5.538888 6.280621 6.698988 6.405605 7.661118 8.011307 2.099993 8.411995 0.000000 5.018071 8.650802 2.080384 2.730451 2.863182 2.919250 3.166141 2.841212 1.095979 2.161100 2.162622 3.407111 4.227848 2.771865 5.062537 5.063823 3.541071 6.377230 6.377387 3.005162 6.922202 3.052507 0.000000 5.294717 6.770251 2.762759 2.088757 4.619224 5.328491 5.548948 2.795890 2.177113 1.094970 2.738419 4.209781 3.251040 3.495685 4.371379 3.260963 3.241930 5.250522 4.355624 4.775052 5.222772 5.792100 3.063542 0.000000 6.173498 8.239813 3.245122 2.046601 4.018014 4.755402 4.287456 3.199092 2.202506 1.087507 3.173765 4.136100 4.239625 3.443264 5.484801 4.375437 3.091826 6.559553 5.650323 3.694220 6.607984 4.837470 2.424232 1.793398 0.000000 4.612044 8.368254 2.515873 4.317599 4.758853 4.442046 5.461778 3.904609 2.113959 3.475984 1.094436 4.846386 4.679640 2.152138 4.978366 5.634865 3.501210 6.090246 6.644635 5.340261 6.822896 4.892263 2.515298 3.686070 4.110079 0.000000 4.912999 7.446491 2.692684 3.839887 5.318959 5.433316 6.198159 3.736585 2.142075 2.769080 1.095920 5.082099 4.171635 2.174031 4.667842 4.747943 2.798868 5.572162 5.640241 5.788087 5.987807 5.944774 3.057205 2.462683 3.480309 1.762121 0.000000 4.134540 6.703266 3.371232 2.564046 2.077840 3.291787 3.979508 2.150967 4.161397 3.926529 5.584083 1.089666 2.791254 6.718234 3.623494 3.397595 7.122623 4.704453 4.529679 2.730193 5.063294 4.152678 4.209913 4.574713 4.433860 5.815860 5.853406 0.000000 2.725575 6.651925 2.807491 3.330223 2.066030 2.580986 4.236162 2.186350 3.991028 4.362239 5.169427 1.085984 2.750875 6.468674 2.961461 3.913513 7.221152 4.194099 4.921751 3.328805 5.015530 3.815743 4.051746 4.971460 5.094343 5.069462 5.480731 1.771732 0.000000 6.811049 10.242381 4.043291 4.843773 5.325376 5.081929 5.034297 5.102819 2.773201 3.670891 2.159880 5.897077 6.236992 1.096253 6.944669 6.931549 2.164027 8.125724 8.113531 5.281061 8.631959 4.879623 2.518936 4.104974 3.598583 2.514791 3.071271 6.706270 6.452553 0.000000 6.914902 9.964240 4.520258 5.618726 6.507732 6.268966 6.609275 5.718851 3.475719 4.333808 2.136894 6.780018 6.514792 1.094693 7.024814 7.149382 2.149615 8.021152 8.131485 6.689104 8.511437 6.321335 3.711500 4.346702 4.507795 2.375289 2.529370 7.629569 7.213928 1.752751 0.000000 4.914378 4.866142 3.767544 2.311325 4.725419 5.842962 6.276410 2.685859 4.178137 3.118387 5.172206 3.662549 2.137776 6.245433 3.369021 1.081244 6.096902 3.858532 2.136984 5.064396 3.367347 6.611437 4.898375 2.867825 3.746554 5.820182 4.839707 3.407320 4.315496 6.727086 7.082970 0.000000 8.453665 10.733172 5.618453 5.754805 7.157427 7.254350 6.867014 6.413995 4.245206 4.338253 3.521662 7.506017 7.279642 2.173555 8.149612 7.541464 1.093978 9.115946 8.568093 6.913504 9.287529 7.057645 4.385445 4.297272 3.972808 4.302606 3.775897 8.112897 8.221943 2.530666 2.443821 7.131792 0.000000 7.428352 9.577502 4.445118 4.120921 5.757523 6.101310 5.616272 4.970432 3.048175 2.749599 2.934447 6.037557 5.900394 2.192087 6.940982 6.084534 1.092670 7.953329 7.206404 5.448079 8.050692 5.982323 3.233596 2.855148 2.235009 3.935336 3.236118 6.527671 6.861329 2.507209 3.073642 5.568038 1.760220 0.000000 7.369433 9.092005 4.742682 4.865767 6.762193 7.034374 7.010324 5.449174 3.580042 3.446591 2.811789 6.768332 6.019227 2.178203 6.846859 6.150591 1.094813 7.664642 7.040219 6.739274 7.733841 7.149958 4.149746 3.019808 3.414150 3.761904 2.577562 7.335202 7.444467 3.078645 2.544385 5.820352 1.768137 1.768234 0.000000 2.787240 2.862760 5.038693 5.852253 6.584202 6.988109 8.720761 4.743539 6.334263 6.462045 6.703890 5.258007 3.419765 8.214870 2.152711 3.858684 8.805639 1.081401 3.403422 7.727181 2.154563 8.257327 7.116680 6.190010 7.514752 6.580024 6.205047 5.513999 4.755804 8.783272 8.579674 4.939927 9.871229 8.809463 8.428167 0.000000 5.626445 2.878799 5.605392 4.714504 6.856597 7.887811 8.626850 4.678912 6.254959 5.361813 6.937733 5.561947 3.418738 8.105374 3.862304 2.152965 7.936701 3.403674 1.081957 7.385884 2.154015 8.828289 7.118034 4.803205 6.064781 7.472969 6.314561 5.248267 5.864858 8.764503 8.763385 2.467376 8.959329 7.584780 7.399794 4.299333 0.000000 6.198084 8.981981 4.158002 2.856729 2.130589 3.237061 2.152253 3.445073 4.037159 3.680973 5.520680 2.838992 4.725258 6.096931 5.838329 5.143926 6.284318 7.042055 6.468570 1.077494 7.292227 3.156525 3.554793 4.666976 3.502346 5.948580 6.108619 2.676777 3.797217 5.765496 7.142399 4.653177 7.055991 5.457565 6.808847 7.920416 6.999316 0.000000 6.350981 11.026116 4.732316 5.437084 3.135653 2.099263 2.154382 5.163666 4.623734 5.570794 5.438263 4.477909 6.584568 5.795452 7.083805 7.667946 6.783850 8.465711 8.965802 3.141472 9.298068 1.078771 3.646942 6.588261 5.624721 5.163299 6.433443 5.191562 4.672758 5.010926 6.455381 7.616219 7.324804 6.466643 7.603139 8.987813 9.811692 4.169381 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3612003 0.1449435 0.1259175 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= 7.43D-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= 615 615 615 615 615 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1817.26384621913 -1817.26384621899 0.000000000143 -1817.26384622 2 1.811337467948e+03 -8.566988390464e+03 2.792974856163e+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. PT1581.500S Thu Sep 9 00:27:19 2021 GINC-DEPAZ13 PAULAPLA 09-Sep-2021 0 Wavefunction propiconazole_RR CONF212 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1817.2638462 RMSD=3.559e-09 Dipole=-0.5826751,-0.5397745,-1.8443179 Quadrupole=10.8718083,-15.4225416,4.5507333,-4.0722127,-0.9885178,-1.8630514 PG=C01 [X(C15H17Cl2N3O2)] 0 0.7389645594 -1.3159667763 2.3888227055 0 1.3790896298 -5.443024076 -1.0087714801 0 -0.7718286027 0.714931606 0.640779533 0 0.0034112194 1.103596514 -1.462860216 0 1.3335481349 2.6477204619 0.5331931824 0 0.9291229191 3.0945188277 1.756311718 0 0.8172356687 4.7579368617 0.2273433516 0 0.3418894409 0.5108887132 -0.2190755441 0 -1.7419089961 1.5734579492 -0.0220869467 0 -1.4213044598 1.3055576155 -1.4854817175 0 -3.1261758439 1.1959903992 0.4814084466 0 1.6049677688 1.243482697 0.282491456 0 0.6073314225 -0.992885993 -0.3687551241 0 -4.2451500645 2.1687873808 0.0825268296 0 0.79158635 -1.8667015495 0.7111790286 0 0.6824941547 -1.5409256773 -1.6524258906 0 -4.6208878071 2.1518756912 -1.4023577894 0 1.0271492006 -3.2267883328 0.5275798249 0 0.916539266 -2.8944498266 -1.8692241535 0 1.245533347 3.6486521938 -0.3606700677 0 1.0844230781 -3.7228998376 -0.7681492174 0 0.6350532775 4.3598415566 1.5185564807 0 -1.5134818648 2.6149970604 0.2312668119 0 -1.9266884202 0.4051163928 -1.8498327202 0 -1.6195881546 2.1471908831 -2.1450332 0 -3.0655390621 1.1603382273 1.5735820652 0 -3.3630568598 0.1825275291 0.1381583613 0 2.3733520333 1.1654645118 -0.4861903426 0 1.9775893183 0.8021231716 1.2021197374 0 -3.962497276 3.1848805953 0.3815807308 0 -5.1308602825 1.9110087018 0.6719510114 0 0.5487818729 -0.8870512125 -2.5031071417 0 -5.5023722681 2.7737523485 -1.5841323008 0 -3.817798758 2.5360673025 -2.0358976974 0 -4.8546020086 1.1355316699 -1.7355815089 0 1.160355148 -3.8795844649 1.3793669285 0 0.9651500875 -3.2904506176 -2.8749340078 0 1.5105609451 3.5295451527 -1.3982474226 0 0.2883051803 5.0183753666 2.2994834079 Gaussian 16 9-Sep-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C15H17Cl2N3O2)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/propiconazole_RR/water/CONF21 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum propiconazole_RR CONF212 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 2145.4531696085 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 -0.0473582149 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.383866 0.000000 3.076150 6.728141 0.000000 4.607688 6.704993 2.275381 0.000000 4.416753 8.236497 2.860045 2.852685 0.000000 4.459665 8.985421 3.130509 3.896637 1.363528 0.000000 6.447513 10.290931 4.363708 4.107712 2.193886 2.262128 0.000000 3.208770 6.094955 1.421743 1.418757 2.472922 3.304866 4.296820 0.000000 4.507327 7.742428 1.455169 2.311437 3.304665 3.551160 4.092963 2.347355 0.000000 5.152610 7.322077 2.300358 1.439137 3.669559 4.385672 4.456877 2.311739 1.521868 0.000000 4.988734 8.160549 2.408271 3.685517 4.690345 4.655667 5.320010 3.603820 1.520587 2.605235 0.000000 3.425985 6.813791 2.461077 2.372932 1.452034 2.460741 3.602076 1.543901 3.376868 3.505411 4.735562 0.000000 2.779558 4.561684 2.416171 2.440702 3.820329 4.618045 5.785444 1.534341 3.496460 3.262711 4.410559 2.533919 0.000000 6.504146 9.526945 3.806482 4.644688 5.617326 5.516488 5.687918 4.886770 2.575185 3.343340 1.535430 5.926217 5.809166 0.000000 1.766512 4.011667 3.018949 3.764351 4.550320 5.071975 6.642333 2.592400 4.334856 4.448082 4.978126 3.243240 1.401343 6.484527 0.000000 4.047899 4.015708 3.530260 2.736894 4.769230 5.759137 6.574751 2.525955 4.270260 3.543488 5.152662 3.513943 1.397787 6.407317 2.388443 0.000000 7.424756 9.686957 4.588516 4.742013 6.280727 6.455106 6.246653 5.359305 3.244724 3.310664 2.587751 6.513461 6.188064 1.531779 7.064763 6.467239 0.000000 2.683005 2.719547 4.334316 4.874641 5.882497 6.440366 7.993125 3.872635 5.568858 5.530778 6.067389 4.514118 2.443355 7.556947 1.392492 2.777291 8.034613 0.000000 4.544679 2.729389 4.709388 4.121081 6.054846 7.000887 7.935016 3.827472 5.517378 4.822119 6.212948 4.714478 2.441918 7.489242 2.780353 1.390614 7.506428 2.422262 0.000000 5.697698 9.115725 3.698563 3.038914 1.344843 2.211061 1.326541 3.268361 3.653202 3.723885 5.082960 2.515490 4.685215 5.703861 5.636848 5.377487 6.143318 6.936019 6.722809 0.000000 3.984864 1.761691 5.012494 4.994625 6.506947 7.271466 8.543242 4.333336 6.049477 5.663799 6.594393 5.102918 2.800019 7.989992 2.391576 2.388410 8.213756 1.388640 1.388121 7.384563 0.000000 5.743079 10.150722 4.004395 4.459927 2.095279 1.320623 1.363415 4.233172 3.973344 4.752000 5.023194 3.490026 5.675774 5.538888 6.280621 6.698988 6.405605 7.661118 8.011307 2.099993 8.411995 0.000000 5.018071 8.650802 2.080384 2.730451 2.863182 2.919250 3.166141 2.841212 1.095979 2.161100 2.162622 3.407111 4.227848 2.771865 5.062537 5.063823 3.541071 6.377230 6.377387 3.005162 6.922202 3.052507 0.000000 5.294717 6.770251 2.762759 2.088757 4.619224 5.328491 5.548948 2.795890 2.177113 1.094970 2.738419 4.209781 3.251040 3.495685 4.371379 3.260963 3.241930 5.250522 4.355624 4.775052 5.222772 5.792100 3.063542 0.000000 6.173498 8.239813 3.245122 2.046601 4.018014 4.755402 4.287456 3.199092 2.202506 1.087507 3.173765 4.136100 4.239625 3.443264 5.484801 4.375437 3.091826 6.559553 5.650323 3.694220 6.607984 4.837470 2.424232 1.793398 0.000000 4.612044 8.368254 2.515873 4.317599 4.758853 4.442046 5.461778 3.904609 2.113959 3.475984 1.094436 4.846386 4.679640 2.152138 4.978366 5.634865 3.501210 6.090246 6.644635 5.340261 6.822896 4.892263 2.515298 3.686070 4.110079 0.000000 4.912999 7.446491 2.692684 3.839887 5.318959 5.433316 6.198159 3.736585 2.142075 2.769080 1.095920 5.082099 4.171635 2.174031 4.667842 4.747943 2.798868 5.572162 5.640241 5.788087 5.987807 5.944774 3.057205 2.462683 3.480309 1.762121 0.000000 4.134540 6.703266 3.371232 2.564046 2.077840 3.291787 3.979508 2.150967 4.161397 3.926529 5.584083 1.089666 2.791254 6.718234 3.623494 3.397595 7.122623 4.704453 4.529679 2.730193 5.063294 4.152678 4.209913 4.574713 4.433860 5.815860 5.853406 0.000000 2.725575 6.651925 2.807491 3.330223 2.066030 2.580986 4.236162 2.186350 3.991028 4.362239 5.169427 1.085984 2.750875 6.468674 2.961461 3.913513 7.221152 4.194099 4.921751 3.328805 5.015530 3.815743 4.051746 4.971460 5.094343 5.069462 5.480731 1.771732 0.000000 6.811049 10.242381 4.043291 4.843773 5.325376 5.081929 5.034297 5.102819 2.773201 3.670891 2.159880 5.897077 6.236992 1.096253 6.944669 6.931549 2.164027 8.125724 8.113531 5.281061 8.631959 4.879623 2.518936 4.104974 3.598583 2.514791 3.071271 6.706270 6.452553 0.000000 6.914902 9.964240 4.520258 5.618726 6.507732 6.268966 6.609275 5.718851 3.475719 4.333808 2.136894 6.780018 6.514792 1.094693 7.024814 7.149382 2.149615 8.021152 8.131485 6.689104 8.511437 6.321335 3.711500 4.346702 4.507795 2.375289 2.529370 7.629569 7.213928 1.752751 0.000000 4.914378 4.866142 3.767544 2.311325 4.725419 5.842962 6.276410 2.685859 4.178137 3.118387 5.172206 3.662549 2.137776 6.245433 3.369021 1.081244 6.096902 3.858532 2.136984 5.064396 3.367347 6.611437 4.898375 2.867825 3.746554 5.820182 4.839707 3.407320 4.315496 6.727086 7.082970 0.000000 8.453665 10.733172 5.618453 5.754805 7.157427 7.254350 6.867014 6.413995 4.245206 4.338253 3.521662 7.506017 7.279642 2.173555 8.149612 7.541464 1.093978 9.115946 8.568093 6.913504 9.287529 7.057645 4.385445 4.297272 3.972808 4.302606 3.775897 8.112897 8.221943 2.530666 2.443821 7.131792 0.000000 7.428352 9.577502 4.445118 4.120921 5.757523 6.101310 5.616272 4.970432 3.048175 2.749599 2.934447 6.037557 5.900394 2.192087 6.940982 6.084534 1.092670 7.953329 7.206404 5.448079 8.050692 5.982323 3.233596 2.855148 2.235009 3.935336 3.236118 6.527671 6.861329 2.507209 3.073642 5.568038 1.760220 0.000000 7.369433 9.092005 4.742682 4.865767 6.762193 7.034374 7.010324 5.449174 3.580042 3.446591 2.811789 6.768332 6.019227 2.178203 6.846859 6.150591 1.094813 7.664642 7.040219 6.739274 7.733841 7.149958 4.149746 3.019808 3.414150 3.761904 2.577562 7.335202 7.444467 3.078645 2.544385 5.820352 1.768137 1.768234 0.000000 2.787240 2.862760 5.038693 5.852253 6.584202 6.988109 8.720761 4.743539 6.334263 6.462045 6.703890 5.258007 3.419765 8.214870 2.152711 3.858684 8.805639 1.081401 3.403422 7.727181 2.154563 8.257327 7.116680 6.190010 7.514752 6.580024 6.205047 5.513999 4.755804 8.783272 8.579674 4.939927 9.871229 8.809463 8.428167 0.000000 5.626445 2.878799 5.605392 4.714504 6.856597 7.887811 8.626850 4.678912 6.254959 5.361813 6.937733 5.561947 3.418738 8.105374 3.862304 2.152965 7.936701 3.403674 1.081957 7.385884 2.154015 8.828289 7.118034 4.803205 6.064781 7.472969 6.314561 5.248267 5.864858 8.764503 8.763385 2.467376 8.959329 7.584780 7.399794 4.299333 0.000000 6.198084 8.981981 4.158002 2.856729 2.130589 3.237061 2.152253 3.445073 4.037159 3.680973 5.520680 2.838992 4.725258 6.096931 5.838329 5.143926 6.284318 7.042055 6.468570 1.077494 7.292227 3.156525 3.554793 4.666976 3.502346 5.948580 6.108619 2.676777 3.797217 5.765496 7.142399 4.653177 7.055991 5.457565 6.808847 7.920416 6.999316 0.000000 6.350981 11.026116 4.732316 5.437084 3.135653 2.099263 2.154382 5.163666 4.623734 5.570794 5.438263 4.477909 6.584568 5.795452 7.083805 7.667946 6.783850 8.465711 8.965802 3.141472 9.298068 1.078771 3.646942 6.588261 5.624721 5.163299 6.433443 5.191562 4.672758 5.010926 6.455381 7.616219 7.324804 6.466643 7.603139 8.987813 9.811692 4.169381 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3612003 0.1449435 0.1259175 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= 7.43D-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= 615 615 615 615 615 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1817.26384621913 -1817.26384622 1 1.811337468711e+03 -8.566988386600e+03 2.792974851535e+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 5.0218 246.89 0.0029 0.000 87 90 -0.40689 88 90 -0.13000 89 90 -0.10942 89 91 0.54199 -1817.07930015 2 Singlet-A 5.4951 225.63 0.1713 0.000 86 90 0.10158 87 90 -0.13892 87 91 0.25637 88 90 0.18559 89 90 0.59195 3 Singlet-A 5.5286 224.26 0.0091 0.000 86 90 0.18885 87 90 -0.14951 87 91 -0.10611 88 90 0.61348 89 90 -0.20197 4 Singlet-A 5.6609 219.02 0.0016 0.000 86 91 0.21317 87 91 -0.15333 88 91 0.65161 5 Singlet-A 5.7545 215.45 0.0007 0.000 89 92 0.52545 89 93 0.44983 6 Singlet-A 5.9373 208.82 0.0204 0.000 85 90 -0.24872 86 90 0.60703 87 91 -0.12057 88 90 -0.18558 7 Singlet-A 6.0263 205.74 0.2191 0.000 85 91 -0.15018 86 91 0.22750 87 90 0.29923 87 92 0.37094 87 93 0.29038 89 91 0.23118 8 Singlet-A 6.0350 205.44 0.1959 0.000 85 91 0.16657 86 90 -0.12750 86 91 -0.29502 87 90 -0.22867 87 91 -0.13401 87 92 0.31478 87 93 0.30675 88 92 0.14162 89 91 -0.19145 9 Singlet-A 6.0710 204.22 0.3697 0.000 85 90 -0.14909 85 91 -0.12044 86 91 0.44454 87 90 -0.18961 87 91 -0.29657 88 91 -0.20083 89 90 0.14995 89 91 -0.16153 89 93 -0.13090 10 Singlet-A 6.0945 203.44 0.1900 0.000 86 91 0.25692 87 90 -0.27586 87 91 0.44650 88 90 -0.10337 89 90 -0.19614 89 91 -0.21761 PT46642S Thu Sep 9 00:59:52 2021 GINC-DEPAZ13 PAULAPLA 09-Sep-2021 0 Electronic spectrum propiconazole_RR CONF212 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1817.2638462 RMSD=5.955e-09 PG=C01 [X(C15H17Cl2N3O2)] 0 0.7389645594 -1.3159667763 2.3888227055 0 1.3790896298 -5.443024076 -1.0087714801 0 -0.7718286027 0.714931606 0.640779533 0 0.0034112194 1.103596514 -1.462860216 0 1.3335481349 2.6477204619 0.5331931824 0 0.9291229191 3.0945188277 1.756311718 0 0.8172356687 4.7579368617 0.2273433516 0 0.3418894409 0.5108887132 -0.2190755441 0 -1.7419089961 1.5734579492 -0.0220869467 0 -1.4213044598 1.3055576155 -1.4854817175 0 -3.1261758439 1.1959903992 0.4814084466 0 1.6049677688 1.243482697 0.282491456 0 0.6073314225 -0.992885993 -0.3687551241 0 -4.2451500645 2.1687873808 0.0825268296 0 0.79158635 -1.8667015495 0.7111790286 0 0.6824941547 -1.5409256773 -1.6524258906 0 -4.6208878071 2.1518756912 -1.4023577894 0 1.0271492006 -3.2267883328 0.5275798249 0 0.916539266 -2.8944498266 -1.8692241535 0 1.245533347 3.6486521938 -0.3606700677 0 1.0844230781 -3.7228998376 -0.7681492174 0 0.6350532775 4.3598415566 1.5185564807 0 -1.5134818648 2.6149970604 0.2312668119 0 -1.9266884202 0.4051163928 -1.8498327202 0 -1.6195881546 2.1471908831 -2.1450332 0 -3.0655390621 1.1603382273 1.5735820652 0 -3.3630568598 0.1825275291 0.1381583613 0 2.3733520333 1.1654645118 -0.4861903426 0 1.9775893183 0.8021231716 1.2021197374 0 -3.962497276 3.1848805953 0.3815807308 0 -5.1308602825 1.9110087018 0.6719510114 0 0.5487818729 -0.8870512125 -2.5031071417 0 -5.5023722681 2.7737523485 -1.5841323008 0 -3.817798758 2.5360673025 -2.0358976974 0 -4.8546020086 1.1355316699 -1.7355815089 0 1.160355148 -3.8795844649 1.3793669285 0 0.9651500875 -3.2904506176 -2.8749340078 0 1.5105609451 3.5295451527 -1.3982474226 0 0.2883051803 5.0183753666 2.2994834079 Gaussian 16 9-Sep-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C15H17Cl2N3O2)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/propiconazole_RR/water/CONF21 #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point propiconazole_RR CONF212 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 2145.4531696085 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 -0.0473582149 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.383866 0.000000 3.076150 6.728141 0.000000 4.607688 6.704993 2.275381 0.000000 4.416753 8.236497 2.860045 2.852685 0.000000 4.459665 8.985421 3.130509 3.896637 1.363528 0.000000 6.447513 10.290931 4.363708 4.107712 2.193886 2.262128 0.000000 3.208770 6.094955 1.421743 1.418757 2.472922 3.304866 4.296820 0.000000 4.507327 7.742428 1.455169 2.311437 3.304665 3.551160 4.092963 2.347355 0.000000 5.152610 7.322077 2.300358 1.439137 3.669559 4.385672 4.456877 2.311739 1.521868 0.000000 4.988734 8.160549 2.408271 3.685517 4.690345 4.655667 5.320010 3.603820 1.520587 2.605235 0.000000 3.425985 6.813791 2.461077 2.372932 1.452034 2.460741 3.602076 1.543901 3.376868 3.505411 4.735562 0.000000 2.779558 4.561684 2.416171 2.440702 3.820329 4.618045 5.785444 1.534341 3.496460 3.262711 4.410559 2.533919 0.000000 6.504146 9.526945 3.806482 4.644688 5.617326 5.516488 5.687918 4.886770 2.575185 3.343340 1.535430 5.926217 5.809166 0.000000 1.766512 4.011667 3.018949 3.764351 4.550320 5.071975 6.642333 2.592400 4.334856 4.448082 4.978126 3.243240 1.401343 6.484527 0.000000 4.047899 4.015708 3.530260 2.736894 4.769230 5.759137 6.574751 2.525955 4.270260 3.543488 5.152662 3.513943 1.397787 6.407317 2.388443 0.000000 7.424756 9.686957 4.588516 4.742013 6.280727 6.455106 6.246653 5.359305 3.244724 3.310664 2.587751 6.513461 6.188064 1.531779 7.064763 6.467239 0.000000 2.683005 2.719547 4.334316 4.874641 5.882497 6.440366 7.993125 3.872635 5.568858 5.530778 6.067389 4.514118 2.443355 7.556947 1.392492 2.777291 8.034613 0.000000 4.544679 2.729389 4.709388 4.121081 6.054846 7.000887 7.935016 3.827472 5.517378 4.822119 6.212948 4.714478 2.441918 7.489242 2.780353 1.390614 7.506428 2.422262 0.000000 5.697698 9.115725 3.698563 3.038914 1.344843 2.211061 1.326541 3.268361 3.653202 3.723885 5.082960 2.515490 4.685215 5.703861 5.636848 5.377487 6.143318 6.936019 6.722809 0.000000 3.984864 1.761691 5.012494 4.994625 6.506947 7.271466 8.543242 4.333336 6.049477 5.663799 6.594393 5.102918 2.800019 7.989992 2.391576 2.388410 8.213756 1.388640 1.388121 7.384563 0.000000 5.743079 10.150722 4.004395 4.459927 2.095279 1.320623 1.363415 4.233172 3.973344 4.752000 5.023194 3.490026 5.675774 5.538888 6.280621 6.698988 6.405605 7.661118 8.011307 2.099993 8.411995 0.000000 5.018071 8.650802 2.080384 2.730451 2.863182 2.919250 3.166141 2.841212 1.095979 2.161100 2.162622 3.407111 4.227848 2.771865 5.062537 5.063823 3.541071 6.377230 6.377387 3.005162 6.922202 3.052507 0.000000 5.294717 6.770251 2.762759 2.088757 4.619224 5.328491 5.548948 2.795890 2.177113 1.094970 2.738419 4.209781 3.251040 3.495685 4.371379 3.260963 3.241930 5.250522 4.355624 4.775052 5.222772 5.792100 3.063542 0.000000 6.173498 8.239813 3.245122 2.046601 4.018014 4.755402 4.287456 3.199092 2.202506 1.087507 3.173765 4.136100 4.239625 3.443264 5.484801 4.375437 3.091826 6.559553 5.650323 3.694220 6.607984 4.837470 2.424232 1.793398 0.000000 4.612044 8.368254 2.515873 4.317599 4.758853 4.442046 5.461778 3.904609 2.113959 3.475984 1.094436 4.846386 4.679640 2.152138 4.978366 5.634865 3.501210 6.090246 6.644635 5.340261 6.822896 4.892263 2.515298 3.686070 4.110079 0.000000 4.912999 7.446491 2.692684 3.839887 5.318959 5.433316 6.198159 3.736585 2.142075 2.769080 1.095920 5.082099 4.171635 2.174031 4.667842 4.747943 2.798868 5.572162 5.640241 5.788087 5.987807 5.944774 3.057205 2.462683 3.480309 1.762121 0.000000 4.134540 6.703266 3.371232 2.564046 2.077840 3.291787 3.979508 2.150967 4.161397 3.926529 5.584083 1.089666 2.791254 6.718234 3.623494 3.397595 7.122623 4.704453 4.529679 2.730193 5.063294 4.152678 4.209913 4.574713 4.433860 5.815860 5.853406 0.000000 2.725575 6.651925 2.807491 3.330223 2.066030 2.580986 4.236162 2.186350 3.991028 4.362239 5.169427 1.085984 2.750875 6.468674 2.961461 3.913513 7.221152 4.194099 4.921751 3.328805 5.015530 3.815743 4.051746 4.971460 5.094343 5.069462 5.480731 1.771732 0.000000 6.811049 10.242381 4.043291 4.843773 5.325376 5.081929 5.034297 5.102819 2.773201 3.670891 2.159880 5.897077 6.236992 1.096253 6.944669 6.931549 2.164027 8.125724 8.113531 5.281061 8.631959 4.879623 2.518936 4.104974 3.598583 2.514791 3.071271 6.706270 6.452553 0.000000 6.914902 9.964240 4.520258 5.618726 6.507732 6.268966 6.609275 5.718851 3.475719 4.333808 2.136894 6.780018 6.514792 1.094693 7.024814 7.149382 2.149615 8.021152 8.131485 6.689104 8.511437 6.321335 3.711500 4.346702 4.507795 2.375289 2.529370 7.629569 7.213928 1.752751 0.000000 4.914378 4.866142 3.767544 2.311325 4.725419 5.842962 6.276410 2.685859 4.178137 3.118387 5.172206 3.662549 2.137776 6.245433 3.369021 1.081244 6.096902 3.858532 2.136984 5.064396 3.367347 6.611437 4.898375 2.867825 3.746554 5.820182 4.839707 3.407320 4.315496 6.727086 7.082970 0.000000 8.453665 10.733172 5.618453 5.754805 7.157427 7.254350 6.867014 6.413995 4.245206 4.338253 3.521662 7.506017 7.279642 2.173555 8.149612 7.541464 1.093978 9.115946 8.568093 6.913504 9.287529 7.057645 4.385445 4.297272 3.972808 4.302606 3.775897 8.112897 8.221943 2.530666 2.443821 7.131792 0.000000 7.428352 9.577502 4.445118 4.120921 5.757523 6.101310 5.616272 4.970432 3.048175 2.749599 2.934447 6.037557 5.900394 2.192087 6.940982 6.084534 1.092670 7.953329 7.206404 5.448079 8.050692 5.982323 3.233596 2.855148 2.235009 3.935336 3.236118 6.527671 6.861329 2.507209 3.073642 5.568038 1.760220 0.000000 7.369433 9.092005 4.742682 4.865767 6.762193 7.034374 7.010324 5.449174 3.580042 3.446591 2.811789 6.768332 6.019227 2.178203 6.846859 6.150591 1.094813 7.664642 7.040219 6.739274 7.733841 7.149958 4.149746 3.019808 3.414150 3.761904 2.577562 7.335202 7.444467 3.078645 2.544385 5.820352 1.768137 1.768234 0.000000 2.787240 2.862760 5.038693 5.852253 6.584202 6.988109 8.720761 4.743539 6.334263 6.462045 6.703890 5.258007 3.419765 8.214870 2.152711 3.858684 8.805639 1.081401 3.403422 7.727181 2.154563 8.257327 7.116680 6.190010 7.514752 6.580024 6.205047 5.513999 4.755804 8.783272 8.579674 4.939927 9.871229 8.809463 8.428167 0.000000 5.626445 2.878799 5.605392 4.714504 6.856597 7.887811 8.626850 4.678912 6.254959 5.361813 6.937733 5.561947 3.418738 8.105374 3.862304 2.152965 7.936701 3.403674 1.081957 7.385884 2.154015 8.828289 7.118034 4.803205 6.064781 7.472969 6.314561 5.248267 5.864858 8.764503 8.763385 2.467376 8.959329 7.584780 7.399794 4.299333 0.000000 6.198084 8.981981 4.158002 2.856729 2.130589 3.237061 2.152253 3.445073 4.037159 3.680973 5.520680 2.838992 4.725258 6.096931 5.838329 5.143926 6.284318 7.042055 6.468570 1.077494 7.292227 3.156525 3.554793 4.666976 3.502346 5.948580 6.108619 2.676777 3.797217 5.765496 7.142399 4.653177 7.055991 5.457565 6.808847 7.920416 6.999316 0.000000 6.350981 11.026116 4.732316 5.437084 3.135653 2.099263 2.154382 5.163666 4.623734 5.570794 5.438263 4.477909 6.584568 5.795452 7.083805 7.667946 6.783850 8.465711 8.965802 3.141472 9.298068 1.078771 3.646942 6.588261 5.624721 5.163299 6.433443 5.191562 4.672758 5.010926 6.455381 7.616219 7.324804 6.466643 7.603139 8.987813 9.811692 4.169381 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3612003 0.1449435 0.1259175 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= 1.06D-06 NBF= 1027 NBsUse= 1024 1.00D-06 EigRej= 4.81D-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 -1817.26838716722 -1817.33385704493 -0.065469877704 -1817.33378444351 0.000072601415 -1817.33431974995 -0.000535306439 -1817.33435423513 -0.000034485177 -1817.33435845976 -0.000004224636 -1817.33435893473 -0.000000474965 -1817.33435897047 -0.000000035740 -1817.33435897546 -0.000000004992 -1817.33435897590 -0.000000000440 -1817.33435897602 -0.000000000116 -1817.33435897573 0.000000000281 -1817.33435898 12 1.811018427555e+03 -8.567105434110e+03 2.793340427445e+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. PT38075.800S Thu Sep 9 01:29:50 2021 GINC-DEPAZ13 PAULAPLA 09-Sep-2021 0 Single Point propiconazole_RR CONF212 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1817.334359 RMSD=5.656e-09 Dipole=-0.5576686,-0.5316548,-1.8141357 Quadrupole=10.8328254,-15.4170361,4.5842107,-3.8123837,-1.127033,-1.9043548 PG=C01 [X(C15H17Cl2N3O2)] 0 0.7389645594 -1.3159667763 2.3888227055 0 1.3790896298 -5.443024076 -1.0087714801 0 -0.7718286027 0.714931606 0.640779533 0 0.0034112194 1.103596514 -1.462860216 0 1.3335481349 2.6477204619 0.5331931824 0 0.9291229191 3.0945188277 1.756311718 0 0.8172356687 4.7579368617 0.2273433516 0 0.3418894409 0.5108887132 -0.2190755441 0 -1.7419089961 1.5734579492 -0.0220869467 0 -1.4213044598 1.3055576155 -1.4854817175 0 -3.1261758439 1.1959903992 0.4814084466 0 1.6049677688 1.243482697 0.282491456 0 0.6073314225 -0.992885993 -0.3687551241 0 -4.2451500645 2.1687873808 0.0825268296 0 0.79158635 -1.8667015495 0.7111790286 0 0.6824941547 -1.5409256773 -1.6524258906 0 -4.6208878071 2.1518756912 -1.4023577894 0 1.0271492006 -3.2267883328 0.5275798249 0 0.916539266 -2.8944498266 -1.8692241535 0 1.245533347 3.6486521938 -0.3606700677 0 1.0844230781 -3.7228998376 -0.7681492174 0 0.6350532775 4.3598415566 1.5185564807 0 -1.5134818648 2.6149970604 0.2312668119 0 -1.9266884202 0.4051163928 -1.8498327202 0 -1.6195881546 2.1471908831 -2.1450332 0 -3.0655390621 1.1603382273 1.5735820652 0 -3.3630568598 0.1825275291 0.1381583613 0 2.3733520333 1.1654645118 -0.4861903426 0 1.9775893183 0.8021231716 1.2021197374 0 -3.962497276 3.1848805953 0.3815807308 0 -5.1308602825 1.9110087018 0.6719510114 0 0.5487818729 -0.8870512125 -2.5031071417 0 -5.5023722681 2.7737523485 -1.5841323008 0 -3.817798758 2.5360673025 -2.0358976974 0 -4.8546020086 1.1355316699 -1.7355815089 0 1.160355148 -3.8795844649 1.3793669285 0 0.9651500875 -3.2904506176 -2.8749340078 0 1.5105609451 3.5295451527 -1.3982474226 0 0.2883051803 5.0183753666 2.2994834079