Gaussian 16 GINC-BELVIS22 PAULAPLA Optimization azaconazole CONF1 water EM64L-G16RevC.01 4-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 30 30 77 77 500 (5D, 7F) 6-311+G(d,p) 84 84 C1[X(C12H11Cl2N3O2)] C1[X(C12H11Cl2N3O2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 289.0532999999998 0 1 AuxInfo=1/0/N:16,14,11,12,15,9,19,17,18,10,13,8,2,1,7,6,5,3,4/E:(3,4)(18,19)/CRV:1.3,2.3,5.3,7.3,8.3,9.3,10.3,11.3,15.2,16.2/rA:30ClClOONN2N2CCC3CCC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s5;;s3s4;s5s8;s8;s3;s4s11;s1s10;s10;s13;s14;s5s7;s2s15s16;s6s7;s9;s9;s11;s11;s12;s12;s14;s15;s16;s17;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2499923/Gau-9481.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2499923/" chk=/home/paulapla/almacen/ADAMA/censo_results/azaconazole/water/CONF1/opt-b3ly #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 azaconazole CONF1 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 35 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 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 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 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 (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 1 2 3 3 4 4 5 5 5 6 7 7 8 8 9 9 10 10 11 11 11 12 12 13 14 14 15 15 16 16 17 19 13 18 8 11 8 12 6 9 17 19 17 19 9 10 20 21 13 14 12 22 23 24 25 15 16 26 18 27 18 28 29 30 1.731 1.7277 1.4008 1.425 1.3944 1.4196 1.3363 1.4408 1.3342 1.306 1.3101 1.3466 1.5304 1.5291 1.0869 1.0897 1.3929 1.3914 1.5333 1.0922 1.0897 1.0886 1.0935 1.3862 1.3844 1.0807 1.3837 1.081 1.3827 1.0807 1.0779 1.0785 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 6 6 9 5 17 3 3 3 4 4 9 5 5 5 8 8 20 8 8 13 3 3 3 12 12 22 4 4 4 11 11 24 1 1 10 10 10 16 13 13 18 14 14 18 5 5 7 2 2 15 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 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 11 12 9 17 17 19 19 4 9 10 9 10 10 8 20 21 20 21 21 13 14 14 12 22 23 22 23 23 11 24 25 24 25 25 10 15 15 16 26 26 18 27 27 18 28 28 7 29 29 15 16 16 7 30 30 107.2967 105.5592 121.3811 109.6771 128.0901 102.2966 101.9377 105.0441 108.6192 110.2284 108.7486 112.3087 111.6261 110.9233 107.8922 109.5795 110.8043 109.5262 108.0525 123.2245 119.5669 117.1437 103.827 111.2037 108.3026 111.8981 112.915 108.6022 103.5806 108.6297 110.9777 113.293 111.6888 108.5805 121.7532 116.3138 121.9242 122.2542 119.6476 118.098 118.9138 120.3271 120.7581 118.7337 120.1574 121.1088 110.5314 123.1548 126.2948 119.1275 119.8516 121.0205 115.5444 121.4485 123.004 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 8 8 8 12 12 12 8 8 8 9 17 6 6 6 17 17 17 6 6 9 9 5 5 19 19 17 17 3 3 3 4 4 4 10 10 10 3 3 4 4 9 9 8 8 14 14 8 8 13 13 3 3 3 22 22 22 23 23 23 1 1 10 10 10 10 26 26 13 13 27 27 14 14 28 28 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 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 8 8 8 11 11 11 8 8 8 12 12 12 6 6 9 9 9 9 9 9 17 17 17 17 19 19 17 17 19 19 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 14 14 14 14 12 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 4 9 10 12 22 23 3 9 10 11 24 25 19 19 8 20 21 8 20 21 7 29 7 29 7 30 5 29 6 30 5 20 21 5 20 21 5 20 21 13 14 13 14 13 14 1 15 1 15 16 26 16 26 4 24 25 4 24 25 4 24 25 18 27 18 27 18 28 18 28 2 16 2 16 2 15 2 15 -33.4656 -149.6817 87.729 14.3149 -106.1799 134.5641 39.65 155.777 -80.1702 -29.5317 -150.2446 90.4555 171.1302 0.8887 -94.4979 27.0363 144.4525 73.8025 -164.6633 -47.2472 -1.2265 -179.7284 -170.6321 10.8659 -0.2991 179.0793 0.9545 179.3985 -0.4014 -179.7691 -73.241 166.9492 47.8401 172.9555 53.1457 -65.9635 48.4984 -71.3114 169.5795 -165.5593 17.4565 -48.8029 134.2129 73.6357 -103.3485 0.6632 -178.2233 177.7156 -1.1709 178.0633 -1.7389 0.8982 -178.9041 9.2082 126.7116 -110.2929 129.2329 -113.2636 9.7318 -107.867 9.6365 132.6319 -178.2869 1.3534 0.6568 -179.7029 -0.1162 179.9636 179.689 -0.2313 179.9749 0.1788 0.3362 -179.4599 179.7634 -0.442 -0.3171 179.4775 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 519 A 500 A 806 519 1775.5191484946 30 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= 500 RedAO= T EigKep= 1.26D-06 NBF= 500 NBsUse= 498 1.00D-06 EigRej= 6.12D-07 NBFU= 498 Berny optimization. local minimum Step number 9 out of a maximum of 175 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00409 0.00559 0.00964 0.01036 0.01533 0.01868 0.02019 0.02208 0.02254 0.02265 0.02284 0.02303 0.02305 0.02309 0.02643 0.02666 0.02699 0.03462 0.04506 0.04632 0.04995 0.05370 0.05538 0.05661 0.06181 0.06557 0.08654 0.09299 0.10309 0.10955 0.11125 0.11349 0.12230 0.12712 0.15598 0.15819 0.15956 0.15988 0.16000 0.16075 0.19153 0.21287 0.21986 0.22397 0.22629 0.23329 0.23867 0.24553 0.24871 0.25001 0.26709 0.27126 0.29157 0.29931 0.31903 0.32697 0.34401 0.34578 0.34764 0.34853 0.34989 0.35258 0.35793 0.35869 0.35922 0.36160 0.36252 0.37205 0.38290 0.38658 0.40466 0.42062 0.43651 0.44127 0.45850 0.47985 0.48496 0.49270 0.50271 0.51223 0.53483 0.55537 0.60086 0.62916 -3.48252464e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 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 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 3.33524 3.32906 2.68247 2.73565 2.67092 2.72698 2.57657 2.74698 2.54116 2.49510 2.50645 2.57586 2.90239 2.90840 2.05313 2.05798 2.64596 2.64201 2.90955 2.06340 2.05861 2.05649 2.06539 2.63084 2.62740 2.04342 2.62435 2.04333 2.62325 2.04470 2.03673 2.03846 1.87142 1.84073 2.12310 1.91075 2.23712 1.79094 1.79229 1.82808 1.88668 1.92913 1.88243 1.96682 1.96400 1.94766 1.88728 1.90758 1.92471 1.88641 1.91003 2.16102 2.07563 2.04520 1.81508 1.92075 1.87413 1.95434 1.97533 1.91956 1.81052 1.87942 1.91604 1.98313 1.95041 1.91944 2.13217 2.02206 2.12873 2.13416 2.07022 2.07879 2.06992 2.10327 2.10997 2.06723 2.10546 2.11050 1.92616 2.14339 2.21356 2.07397 2.08824 2.12096 2.00445 2.12494 2.15377 -0.58728 -2.59102 1.53561 0.25351 -1.84264 2.35143 0.69313 2.69983 -1.40484 -0.51740 -2.62446 1.56928 3.00343 0.01633 -1.67014 0.44965 2.52756 1.28584 -2.87755 -0.79964 -0.01961 3.13421 -2.99377 0.16005 -0.00825 3.12590 0.01347 -3.14096 -0.00297 -3.13697 -1.25168 2.93358 0.84629 3.06386 0.96592 -1.12136 0.88366 -1.21428 2.98162 -2.91645 0.28232 -0.87766 2.32110 1.25554 -1.82888 0.01091 -3.10662 3.09625 -0.02128 3.10422 -0.03255 0.01602 -3.12075 0.15938 2.19493 -1.90367 2.23267 -2.01496 0.16962 -1.86879 0.16676 2.35135 -3.10607 0.02678 0.01288 -3.13746 -0.00251 3.14129 3.13423 -0.00515 3.13757 0.00161 0.00476 -3.13121 3.14061 -0.00666 -0.00320 3.13272 -0.00001 -0.00002 -0.00002 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00002 -0.00002 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 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 0.00001 -0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00009 0.00009 -0.00003 0.00010 0.00003 0.00010 0.00008 -0.00000 -0.00001 -0.00002 0.00004 0.00004 0.00004 0.00006 0.00001 0.00001 -0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00005 0.00004 0.00001 0.00005 -0.00001 0.00005 0.00001 0.00002 0.00001 -0.00003 -0.00010 -0.00010 0.00004 0.00005 -0.00002 0.00003 0.00011 -0.00000 0.00009 -0.00001 -0.00007 -0.00010 -0.00002 0.00005 0.00001 0.00010 -0.00009 -0.00005 -0.00010 0.00009 0.00001 -0.00000 -0.00002 -0.00004 0.00006 0.00003 -0.00004 0.00004 -0.00002 -0.00006 0.00006 0.00003 -0.00005 -0.00011 0.00010 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00002 -0.00002 0.00000 -0.00005 0.00006 -0.00001 0.00001 0.00001 -0.00002 -0.00000 0.00000 -0.00000 0.00006 0.00003 0.00009 -0.00014 -0.00020 -0.00012 0.00000 0.00005 -0.00013 -0.00005 -0.00013 -0.00002 0.00004 0.00007 0.00024 0.00038 0.00035 0.00021 0.00035 0.00032 -0.00007 -0.00000 -0.00003 0.00004 -0.00004 -0.00002 0.00004 -0.00003 0.00000 -0.00002 -0.00004 -0.00015 -0.00010 -0.00015 -0.00027 -0.00021 0.00001 -0.00010 -0.00005 0.00001 0.00001 0.00016 0.00016 0.00002 0.00002 0.00006 0.00002 0.00006 0.00002 0.00001 0.00001 0.00001 0.00002 0.00013 0.00015 0.00017 0.00014 0.00016 0.00017 0.00016 0.00019 0.00020 -0.00007 -0.00008 -0.00004 -0.00005 -0.00003 -0.00006 -0.00003 -0.00006 0.00000 0.00002 0.00001 0.00003 0.00003 0.00001 0.00006 0.00004 -0.00012 -0.00014 -0.00002 -0.00009 -0.00002 -0.00012 -0.00007 -0.00001 0.00002 0.00002 -0.00002 -0.00004 -0.00003 -0.00000 -0.00002 -0.00000 0.00002 -0.00004 -0.00004 -0.00001 -0.00001 -0.00001 -0.00000 -0.00006 -0.00004 -0.00001 -0.00005 0.00002 -0.00005 -0.00000 -0.00002 -0.00001 0.00006 0.00008 0.00014 -0.00008 -0.00006 0.00005 -0.00004 -0.00008 -0.00003 -0.00010 0.00001 0.00007 0.00012 0.00001 -0.00004 0.00002 -0.00006 0.00005 0.00003 0.00014 -0.00013 -0.00001 0.00001 -0.00001 0.00003 -0.00004 -0.00003 0.00003 -0.00006 0.00003 0.00007 -0.00005 -0.00002 0.00003 0.00014 -0.00010 -0.00004 0.00002 0.00000 -0.00002 0.00004 -0.00002 -0.00002 -0.00001 0.00002 -0.00001 0.00007 -0.00007 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00001 0.00013 0.00016 0.00010 -0.00015 -0.00011 -0.00016 0.00001 -0.00006 0.00015 -0.00013 -0.00005 -0.00015 -0.00016 -0.00016 0.00006 -0.00003 -0.00001 0.00007 -0.00002 -0.00000 0.00003 0.00006 0.00000 0.00003 0.00024 -0.00003 0.00011 0.00008 -0.00023 0.00005 -0.00010 -0.00002 -0.00004 0.00000 0.00008 0.00006 -0.00017 -0.00009 -0.00012 0.00006 -0.00001 -0.00007 -0.00014 0.00009 0.00001 -0.00000 -0.00005 0.00007 0.00002 0.00000 0.00002 -0.00007 -0.00006 0.00016 0.00013 0.00013 0.00013 0.00010 0.00010 0.00012 0.00009 0.00009 -0.00001 0.00000 0.00004 0.00005 0.00006 0.00007 0.00005 0.00006 0.00001 -0.00005 -0.00000 -0.00006 -0.00006 0.00000 -0.00007 -0.00001 -0.00003 -0.00005 -0.00005 0.00000 0.00000 -0.00001 0.00002 -0.00002 0.00001 0.00000 0.00002 0.00000 0.00001 0.00006 -0.00001 0.00001 0.00001 -0.00002 -0.00003 -0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00003 -0.00002 0.00004 -0.00003 -0.00001 0.00003 -0.00001 0.00002 -0.00003 -0.00002 -0.00000 -0.00000 0.00002 -0.00000 0.00001 0.00002 0.00004 -0.00004 -0.00002 0.00004 -0.00004 0.00001 0.00001 -0.00003 -0.00000 0.00002 0.00001 -0.00000 -0.00003 0.00000 0.00000 0.00001 0.00002 -0.00001 0.00003 -0.00001 -0.00002 0.00000 0.00001 -0.00002 0.00003 -0.00002 -0.00001 0.00001 -0.00000 -0.00000 0.00002 -0.00001 -0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00002 -0.00001 0.00019 0.00019 0.00019 -0.00029 -0.00030 -0.00028 0.00001 -0.00001 0.00001 -0.00018 -0.00018 -0.00017 -0.00011 -0.00010 0.00030 0.00035 0.00034 0.00028 0.00033 0.00032 -0.00004 0.00006 -0.00003 0.00007 0.00020 -0.00005 0.00015 0.00005 -0.00023 0.00004 -0.00014 -0.00017 -0.00014 -0.00015 -0.00019 -0.00016 -0.00016 -0.00020 -0.00017 0.00007 -0.00000 0.00009 0.00002 0.00010 0.00003 0.00006 -0.00003 0.00013 0.00004 0.00001 0.00003 -0.00006 -0.00004 0.00029 0.00029 0.00030 0.00027 0.00026 0.00027 0.00029 0.00028 0.00029 -0.00008 -0.00008 0.00001 0.00001 0.00004 0.00002 0.00002 -0.00000 0.00001 -0.00003 0.00001 -0.00003 -0.00003 0.00001 -0.00001 0.00003 3.33522 3.32902 2.68242 2.73566 2.67092 2.72696 2.57658 2.74697 2.54116 2.49511 2.50647 2.57586 2.90240 2.90846 2.05312 2.05799 2.64597 2.64200 2.90952 2.06340 2.05861 2.05649 2.06540 2.63083 2.62740 2.04341 2.62435 2.04334 2.62325 2.04470 2.03672 2.03846 1.87145 1.84071 2.12314 1.91072 2.23711 1.79096 1.79228 1.82810 1.88665 1.92912 1.88243 1.96682 1.96402 1.94766 1.88729 1.90760 1.92475 1.88636 1.91001 2.16106 2.07558 2.04521 1.81509 1.92072 1.87412 1.95436 1.97533 1.91955 1.81049 1.87942 1.91605 1.98314 1.95043 1.91943 2.13220 2.02205 2.12870 2.13417 2.07023 2.07878 2.06995 2.10325 2.10996 2.06723 2.10545 2.11050 1.92619 2.14338 2.21355 2.07398 2.08826 2.12094 2.00444 2.12495 2.15377 -0.58710 -2.59083 1.53580 0.25322 -1.84294 2.35115 0.69313 2.69982 -1.40482 -0.51758 -2.62464 1.56911 3.00332 0.01624 -1.66984 0.45000 2.52790 1.28612 -2.87722 -0.79932 -0.01965 3.13427 -2.99380 0.16012 -0.00805 3.12584 0.01362 -3.14091 -0.00319 -3.13694 -1.25181 2.93340 0.84615 3.06370 0.96574 -1.12152 0.88349 -1.21447 2.98146 -2.91638 0.28232 -0.87757 2.32112 1.25565 -1.82885 0.01097 -3.10665 3.09638 -0.02124 3.10423 -0.03252 0.01596 -3.12079 0.15967 2.19521 -1.90338 2.23294 -2.01470 0.16989 -1.86850 0.16704 2.35164 -3.10615 0.02670 0.01289 -3.13745 -0.00248 3.14131 3.13425 -0.00515 3.13758 0.00157 0.00476 -3.13124 3.14059 -0.00664 -0.00321 3.13275 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000005 0.000738 0.000176 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.671203e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 2 3 3 4 4 5 5 5 6 7 7 8 8 9 9 10 10 11 11 11 12 12 13 14 14 15 15 16 16 17 19 13 18 8 11 8 12 6 9 17 19 17 19 9 10 20 21 13 14 12 22 23 24 25 15 16 26 18 27 18 28 29 30 1.7649 1.7617 1.4195 1.4476 1.4134 1.4431 1.3635 1.4536 1.3447 1.3204 1.3264 1.3631 1.5359 1.5391 1.0865 1.089 1.4002 1.3981 1.5397 1.0919 1.0894 1.0882 1.093 1.3922 1.3904 1.0813 1.3887 1.0813 1.3882 1.082 1.0778 1.0787 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 6 6 9 5 17 3 3 3 4 4 9 5 5 5 8 8 20 8 8 13 3 3 3 12 12 22 4 4 4 11 11 24 1 1 10 10 10 16 13 13 18 14 14 18 5 5 7 2 2 15 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 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 11 12 9 17 17 19 19 4 9 10 9 10 10 8 20 21 20 21 21 13 14 14 12 22 23 22 23 23 11 24 25 24 25 25 10 15 15 16 26 26 18 27 27 18 28 28 7 29 29 15 16 16 7 30 30 107.2246 105.4661 121.6444 109.4779 128.1775 102.6131 102.6904 104.7411 108.0985 110.5311 107.8551 112.6905 112.5291 111.5927 108.1331 109.2961 110.278 108.0831 109.4369 123.8174 118.9246 117.1815 103.9967 110.0509 107.3796 111.9754 113.1778 109.9826 103.7351 107.6827 109.7812 113.6249 111.7505 109.9759 122.1644 115.8554 121.967 122.2785 118.6149 119.106 118.5975 120.5083 120.8923 118.4434 120.6337 120.9228 110.3611 122.8071 126.8276 118.8297 119.6475 121.522 114.8465 121.7499 123.4022 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 11 8 8 8 12 12 12 8 8 8 9 17 6 6 6 17 17 17 6 6 9 9 5 5 19 19 17 17 3 3 3 4 4 4 10 10 10 3 3 4 4 9 9 8 8 14 14 8 8 13 13 3 3 3 22 22 22 23 23 23 1 1 10 10 10 10 26 26 13 13 27 27 14 14 28 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 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 8 8 8 11 11 11 8 8 8 12 12 12 6 6 9 9 9 9 9 9 17 17 17 17 19 19 17 17 19 19 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 14 14 14 14 12 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 4 9 10 12 22 23 3 9 10 11 24 25 19 19 8 20 21 8 20 21 7 29 7 29 7 30 5 29 6 30 5 20 21 5 20 21 5 20 21 13 14 13 14 13 14 1 15 1 15 16 26 16 26 4 24 25 4 24 25 4 24 25 18 27 18 27 18 28 18 28 2 16 2 16 2 15 2 -33.6489 -148.4545 87.9839 14.525 -105.5754 134.7271 39.7131 154.6889 -80.4913 -29.6447 -150.3702 89.9131 172.084 0.9357 -95.6919 25.7629 144.8187 73.6735 -164.8718 -45.816 -1.1234 179.5773 -171.5306 9.1701 -0.4725 179.1007 0.772 -179.9637 -0.1699 -179.7352 -71.7158 168.0815 48.4888 175.5461 55.3433 -64.2494 50.6299 -69.5729 170.8345 -167.1001 16.1757 -50.2865 132.9893 71.9373 -104.7869 0.625 -177.996 177.4019 -1.219 177.8586 -1.8651 0.9178 -178.8059 9.1317 125.7601 -109.0724 127.9226 -115.4489 9.7185 -107.0737 9.5547 134.7222 -177.9648 1.5342 0.738 -179.763 -0.1441 179.9828 179.5783 -0.2948 179.7695 0.0921 0.2725 -179.405 179.9439 -0.3813 -0.1834 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0383085670 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 289.0532999999998 AuxInfo=1/0/N:16,14,11,12,15,9,19,17,18,10,13,8,2,1,7,6,5,3,4/E:(3,4)(18,19)/CRV:1.3,2.3,5.3,7.3,8.3,9.3,10.3,11.3,15.2,16.2/rA:30ClClOONN2N2CCC3CCC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s5;;s3s4;s5s8;s8;s3;s4s11;s1s10;s10;s13;s14;s5s7;s2s15s16;s6s7;s9;s9;s11;s11;s12;s12;s14;s15;s16;s17;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.326485 0.000000 4.508829 6.643169 0.000000 2.970700 6.738688 2.218271 0.000000 4.195336 6.396377 2.958740 3.646579 0.000000 4.054223 5.743211 4.034384 4.433233 1.336254 0.000000 6.021500 6.576487 4.227034 5.572462 2.173108 2.243980 0.000000 3.147644 6.047635 1.400815 1.394425 2.448043 3.286320 4.221532 0.000000 3.444547 6.743758 2.381908 2.378763 1.440762 2.422066 3.568177 1.530437 0.000000 2.733932 4.519576 2.404498 2.429252 2.846170 3.113888 4.210049 1.529085 2.530863 0.000000 4.914063 6.990867 1.425001 2.321246 4.338964 5.337539 5.595678 2.275941 3.565381 3.048364 0.000000 3.948830 6.910320 2.329342 1.419558 4.667203 5.506162 6.324538 2.240867 3.567205 2.959698 1.533255 0.000000 1.731012 3.973993 3.709650 3.000547 3.612426 3.447365 5.042336 2.571441 3.256732 1.392910 4.191417 3.665898 0.000000 3.997140 3.976790 2.728980 3.583424 3.302295 3.489393 3.922947 2.524601 3.465584 1.391368 3.334077 3.742714 2.375809 0.000000 2.654279 2.688259 4.821641 4.335172 4.565430 4.092817 5.570449 3.848691 4.504950 2.429752 5.236416 4.803660 1.386173 2.761487 0.000000 4.495562 2.697186 4.105383 4.763931 4.318125 4.125493 4.563430 3.817561 4.658663 2.430765 4.571867 4.865999 2.766611 1.384449 2.407980 0.000000 5.419326 6.838354 3.123158 4.488366 1.334191 2.183176 1.310073 3.194821 2.495503 3.583190 4.534548 5.253669 4.586615 3.569238 5.403892 4.556852 0.000000 3.949468 1.727678 4.963122 5.050142 4.849462 4.385226 5.348350 4.319998 5.070437 2.791932 5.377380 5.295830 2.385541 2.380976 1.383694 1.382687 5.377806 0.000000 5.242417 5.868132 4.600446 5.462111 2.057773 1.305964 1.346577 4.177040 3.440066 3.892082 5.944849 6.379385 4.373101 3.811471 4.774084 4.254410 2.063823 4.710547 0.000000 2.819093 6.792730 3.318072 2.599648 2.054100 2.524408 4.205525 2.169142 1.086889 2.877112 4.330031 3.973951 3.125311 4.024514 4.366199 5.056040 3.318976 5.181472 3.756724 0.000000 4.306213 7.790955 2.543900 2.680043 2.077413 3.243527 3.981202 2.155147 1.089747 3.462647 3.651965 3.765582 4.273957 4.314202 5.560172 5.589907 2.757676 6.102701 4.112757 1.761522 0.000000 5.334573 6.529167 2.085487 3.141723 4.872164 5.736571 5.835276 2.930280 4.320087 3.205088 1.092165 2.189241 4.333967 3.091960 5.140914 4.136468 4.942844 5.042905 6.202388 5.091025 4.557973 0.000000 5.826517 8.052229 2.047791 3.001593 4.930952 6.064476 6.111536 3.093502 4.132426 4.077233 1.089730 2.199889 5.234315 4.328058 6.317149 5.580644 4.975524 6.448047 6.621520 4.945312 3.934658 1.771905 0.000000 4.601924 7.918344 3.142930 2.046307 5.485457 6.392614 7.219330 3.140029 4.259753 4.011140 2.203590 1.088556 4.610380 4.829297 5.763347 5.944791 6.073238 6.331798 7.311816 4.585884 4.242553 2.906670 2.393935 0.000000 3.769158 6.254115 3.018500 2.079031 5.184136 5.823225 6.752517 2.764664 4.202752 2.912952 2.187666 1.093509 3.358144 3.599455 4.282353 4.480579 5.817277 4.755303 6.683182 4.496527 4.608951 2.351021 2.999828 1.771805 0.000000 4.872742 4.816949 2.350916 3.852026 3.350453 3.814826 3.658991 2.708998 3.611157 2.142744 3.004751 3.845824 3.362617 1.080680 3.841965 2.119878 3.236802 3.351790 3.925267 4.400193 4.255189 2.686003 3.843257 4.881876 3.893352 0.000000 2.769449 2.837453 5.793311 5.024401 5.369849 4.758724 6.423475 4.715747 5.257184 3.405229 6.159908 5.546408 2.145502 3.842437 1.080971 3.389086 6.304896 2.147787 5.489477 4.927407 6.310449 6.098456 7.234122 6.420499 4.959579 4.922915 0.000000 5.576125 2.859066 4.704510 5.669729 4.988820 4.806496 4.802571 4.666387 5.486547 3.403721 5.127481 5.638271 3.847272 2.141966 3.391339 1.080732 4.969037 2.150331 4.665201 5.984271 6.352543 4.534368 6.055561 6.704393 5.258892 2.436441 4.287956 0.000000 6.019407 7.571291 2.869792 4.542223 2.124867 3.209775 2.133084 3.357972 2.828524 4.040344 4.202892 5.131134 5.210880 3.985319 6.123614 5.103921 1.077927 6.064000 3.120517 3.806431 2.732863 4.656929 4.425850 5.848015 5.820775 3.409952 7.075675 5.443544 0.000000 5.761806 5.729164 5.594356 6.372517 3.096774 2.082919 2.135110 5.113302 4.425375 4.612945 6.896165 7.286658 4.879446 4.426122 5.010611 4.559983 3.105131 4.851000 1.078542 4.603313 5.144528 7.071723 7.621407 8.249375 7.492491 4.637100 5.601297 4.867281 4.132552 0.000000 C12H11Cl2N3O2 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 0 289.0532999999998 AuxInfo=1/0/N:16,14,11,12,15,9,19,17,18,10,13,8,2,1,7,6,5,3,4/E:(3,4)(18,19)/CRV:1.3,2.3,5.3,7.3,8.3,9.3,10.3,11.3,15.2,16.2/rA:30ClClOONN2N2CCC3CCC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s5;;s3s4;s5s8;s8;s3;s4s11;s1s10;s10;s13;s14;s5s7;s2s15s16;s6s7;s9;s9;s11;s11;s12;s12;s14;s15;s16;s17;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3974191 0.2820826 0.2271789 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 289.0532999999998 AuxInfo=1/0/N:16,14,11,12,15,9,19,17,18,10,13,8,2,1,7,6,5,3,4/E:(3,4)(18,19)/CRV:1.3,2.3,5.3,7.3,8.3,9.3,10.3,11.3,15.2,16.2/rA:30ClClOONN2N2CCC3CCC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s5;;s3s4;s5s8;s8;s3;s4s11;s1s10;s10;s13;s14;s5s7;s2s15s16;s6s7;s9;s9;s11;s11;s12;s12;s14;s15;s16;s17;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.382519 0.000000 4.588463 6.699102 0.000000 3.057433 6.814995 2.243584 0.000000 4.256730 6.513640 2.968543 3.678784 0.000000 4.135532 5.890068 4.080100 4.512180 1.363460 0.000000 6.120786 6.774333 4.258897 5.636463 2.192864 2.261372 0.000000 3.203590 6.097494 1.419503 1.413387 2.472897 3.345349 4.278300 0.000000 3.479574 6.815040 2.393420 2.384901 1.453641 2.460036 3.602548 1.535876 0.000000 2.776080 4.560061 2.432307 2.458581 2.913509 3.215508 4.327845 1.539061 2.557151 0.000000 5.020661 7.063006 1.447646 2.346923 4.374607 5.418000 5.658904 2.308175 3.590381 3.090526 0.000000 4.069221 6.995794 2.354663 1.443053 4.713997 5.606091 6.404016 2.273291 3.591158 3.003208 1.539667 0.000000 1.764935 4.010682 3.750463 3.052060 3.680282 3.550218 5.160452 2.593819 3.285115 1.400181 4.253926 3.739800 0.000000 4.045044 4.014858 2.738774 3.604737 3.384385 3.606156 4.078722 2.530769 3.501014 1.398093 3.352057 3.763988 2.388233 0.000000 2.682584 2.718735 4.862438 4.390015 4.647871 4.211039 5.716180 3.874445 4.543144 2.441867 5.298569 4.878358 1.392181 2.776733 0.000000 4.543469 2.729441 4.121334 4.797438 4.410464 4.254956 4.742607 3.831998 4.701909 2.442116 4.597346 4.899870 2.781160 1.390359 2.423104 0.000000 5.499377 6.987642 3.131720 4.522513 1.344723 2.211340 1.326358 3.229674 2.517500 3.671196 4.566786 5.297270 4.674287 3.683189 5.511139 4.683424 0.000000 3.983685 1.761665 4.987603 5.091480 4.936507 4.510296 5.515473 4.335938 5.108562 2.798426 5.418398 5.347755 2.391155 2.387180 1.388745 1.388165 5.495655 0.000000 5.349972 6.073127 4.657639 5.555948 2.094894 1.320352 1.363087 4.253707 3.489951 4.025886 6.039657 6.495077 4.508215 3.976962 4.935960 4.443896 2.100376 4.892302 0.000000 2.826141 6.846437 3.329939 2.606119 2.067982 2.557404 4.238439 2.167020 1.086469 2.882510 4.355768 4.001227 3.132558 4.042284 4.385114 5.082429 3.342251 5.201933 3.801757 0.000000 4.332805 7.854403 2.529704 2.644793 2.084543 3.278591 4.004359 2.140856 1.089035 3.473886 3.637397 3.741769 4.291387 4.335672 5.588947 5.621490 2.766539 6.130782 4.155189 1.775916 0.000000 5.426919 6.582958 2.090891 3.159626 4.901334 5.809039 5.902945 2.943701 4.333760 3.227741 1.091904 2.195687 4.378798 3.088205 5.186166 4.140994 4.976336 5.066227 6.296428 5.101543 4.538473 0.000000 5.930129 8.121754 2.055362 3.022117 4.935754 6.113522 6.130670 3.116727 4.140281 4.112710 1.089367 2.208526 5.292261 4.341025 6.376189 5.601606 4.967102 6.485593 6.676794 4.960041 3.902813 1.786603 0.000000 4.717053 8.008597 3.164484 2.054433 5.511427 6.473262 7.274141 3.163971 4.266900 4.049346 2.213097 1.088250 4.680554 4.850313 5.838811 5.980281 6.092607 6.386061 7.405382 4.599902 4.198451 2.927849 2.410296 0.000000 3.875732 6.331997 3.033427 2.084348 5.229070 5.924022 6.843911 2.775704 4.213495 2.936537 2.193696 1.092959 3.417955 3.605212 4.347667 4.502541 5.867015 4.798149 6.808459 4.505178 4.576575 2.359540 3.016180 1.786481 0.000000 4.910774 4.865762 2.324593 3.841499 3.411077 3.908849 3.806783 2.690175 3.626581 2.138224 2.982856 3.827255 3.368627 1.081330 3.858027 2.136585 3.338488 3.366361 4.072463 4.401433 4.256515 2.645575 3.817902 4.863959 3.864702 0.000000 2.789393 2.860391 5.838665 5.087068 5.447900 4.867670 6.560388 4.745280 5.295029 3.418670 6.229817 5.632822 2.153082 3.858002 1.081286 3.403568 6.406355 2.154007 5.639887 4.947929 6.340933 6.151983 7.302532 6.510634 5.039121 4.939279 0.000000 5.625128 2.879433 4.719887 5.702478 5.086499 4.936099 4.998462 4.683898 5.535944 3.419360 5.147297 5.665420 3.863144 2.153356 3.404540 1.082007 5.106747 2.154402 4.861337 6.016753 6.392107 4.532755 6.071282 6.734081 5.274368 2.467724 4.299289 0.000000 6.082722 7.690715 2.853615 4.545652 2.130832 3.237592 2.152816 3.371217 2.841740 4.099249 4.200051 5.134834 5.271644 4.065698 6.201453 5.196311 1.077791 6.149182 3.157264 3.823115 2.735453 4.657623 4.383479 5.828323 5.829575 3.482200 7.150134 5.550226 0.000000 5.882121 5.981188 5.656931 6.478707 3.135255 2.099019 2.154189 5.196173 4.477402 4.757620 7.001798 7.418429 5.033764 4.606459 5.204346 4.781038 3.141759 5.073046 1.078707 4.652568 5.188584 7.179403 7.685575 8.359394 7.639559 4.797418 5.786269 5.098743 4.170052 0.000000 C12H11Cl2N3O2 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 0 289.0532999999998 AuxInfo=1/0/N:16,14,11,12,15,9,19,17,18,10,13,8,2,1,7,6,5,3,4/E:(3,4)(18,19)/CRV:1.3,2.3,5.3,7.3,8.3,9.3,10.3,11.3,15.2,16.2/rA:30ClClOONN2N2CCC3CCC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s5;;s3s4;s5s8;s8;s3;s4s11;s1s10;s10;s13;s14;s5s7;s2s15s16;s6s7;s9;s9;s11;s11;s12;s12;s14;s15;s16;s17;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3860112 0.2725902 0.2208097 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= 516 516 516 516 516 MxSgAt= 30 MxSgA2= 30. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 519 A 500 A 500 806 519 77 77 1750.5453541664 30 30 30 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 -0.0372768325 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 519 A 500 A 500 806 519 77 77 1750.6240983602 30 30 30 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 -0.0375544220 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 519 A 500 A 500 806 519 77 77 1753.6878093682 30 30 30 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 -0.0377257062 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 519 A 500 A 500 806 519 77 77 1752.5154505410 30 30 30 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 -0.0376022368 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 519 A 500 A 500 806 519 77 77 1752.8903604234 30 30 30 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 -0.0375937629 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 519 A 500 A 500 806 519 77 77 1753.2455010275 30 30 30 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 -0.0376223062 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 519 A 500 A 500 806 519 77 77 1753.1344651282 30 30 30 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 -0.0376181594 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 519 A 500 A 500 806 519 77 77 1753.0786036538 30 30 30 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 -0.0376146359 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= 500 RedAO= T EigKep= 1.35D-06 NBF= 500 NBsUse= 498 1.00D-06 EigRej= 6.77D-07 NBFU= 498 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= 516 516 516 516 516 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1698.88258703705 -1699.03814626939 -0.155559232335 -1699.24667970610 -0.208533436711 -1699.26097599914 -0.014296293044 -1699.27081825282 -0.009842253676 -1699.27121946908 -0.000401216266 -1699.27125980830 -0.000040339221 -1699.27126259423 -0.000002785923 -1699.27126280607 -0.000000211847 -1699.27126282841 -0.000000022332 -1699.27126283017 -0.000000001765 -1699.27126283047 -0.000000000302 -1699.27126283041 0.000000000067 -1699.27126283056 -0.000000000154 -1699.27126283047 0.000000000093 -1699.27126283 15 1.694633960251e+03 -7.555074615993e+03 2.385683906229e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774321002 LenY= 3774051122 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. -1.15864821e+00 -1.75232998e+00 -1.34453897e+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 17 17 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.003677636 -0.006311023 0.013979044 0.015289000 0.000041166 -0.001288191 -0.005358840 0.013185132 -0.007761156 -0.007248770 -0.007210863 0.012808275 -0.011901569 -0.005881164 -0.001598851 0.010934306 -0.005533678 0.014538332 0.003842749 0.012301964 -0.007680206 0.007706139 0.007598697 0.006686976 -0.006486905 -0.003132679 0.005355532 0.001042461 -0.000332822 -0.001535644 -0.003207415 -0.008190707 -0.010432461 -0.001764832 -0.011469892 -0.008602908 0.002632671 0.001897462 -0.004932998 -0.001482403 0.002524989 -0.004758780 0.003363780 -0.002186769 0.003244744 0.000619995 0.002503830 -0.004283734 -0.013955880 -0.000944847 -0.009357195 -0.007520824 -0.000106636 0.000984409 0.014959391 0.011473687 0.003659729 0.001094091 -0.001311530 -0.000672715 0.000179901 -0.000974095 -0.002353575 0.001674847 0.001020296 0.000478554 -0.000939347 0.000942300 0.000794054 -0.000916007 0.000494245 0.001032999 0.001574617 0.001025910 0.001042513 -0.002064390 -0.000186709 0.000524866 0.000261964 -0.000226295 0.000360657 0.001025229 0.000267386 -0.000618257 -0.000190663 -0.001438980 0.000182996 0.000514341 0.000161625 0.000202996 0.015289000 0.006037934 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1699.27577066391 -1699.27577253720 -0.000001873287 -1699.27577253677 0.000000000425 -1699.27577256310 -0.000000026326 -1699.27577256399 -0.000000000896 -1699.27577256427 -0.000000000273 -1699.27577256431 -0.000000000040 -1699.27577256428 0.000000000025 -1699.27577256 8 1.693970035367e+03 -7.509734720832e+03 2.363442482707e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774321002 LenY= 3774051122 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) PT47576.800S Sun Jul 4 11:10:18 2021 -1.05558222e+00 -1.89176655e+00 -1.44126672e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1699.2757726 7.518E-9 7.554E-6 5.320061,-8.3318797,3.0118187,3.9802776,4.4217929,5.8109534 C01 [X(C12H11Cl2N3O2)] -1.3961187 -1.5836411 -1.5209266 0.000013127 0.000000792 -0.000009465 -0.000017580 0.000004102 0.000000959 0.000020847 -0.000005795 0.000003291 -0.000000062 -0.000008477 -0.000007379 0.000003772 -0.000011711 0.000010405 -0.000008010 0.000017950 -0.000005083 -0.000015334 0.000004445 0.000016426 -0.000011978 -0.000001793 -0.000014269 -0.000012159 0.000004910 -0.000007705 0.000005588 0.000007996 -0.000002446 -0.000002978 -0.000003219 0.000011042 0.000005881 0.000005494 0.000007336 0.000002932 -0.000002020 0.000015005 -0.000007908 -0.000004513 0.000003062 -0.000008126 0.000006057 -0.000006375 -0.000000184 -0.000002984 0.000003905 0.000011293 -0.000004399 -0.000005560 0.000014612 0.000004367 -0.000003138 0.000009186 -0.000013828 -0.000018463 -0.000004875 0.000005632 -0.000001637 -0.000001184 -0.000005421 -0.000002901 -0.000000766 0.000002320 0.000001688 0.000000550 -0.000001432 0.000005226 0.000004413 -0.000002434 0.000002832 0.000002895 0.000000720 0.000002943 0.000000640 -0.000002091 -0.000001182 0.000002594 0.000002357 0.000000838 0.000000124 0.000002034 0.000000292 -0.000001629 -0.000002320 0.000002013 -0.000005678 0.000003263 -0.000001659 289.0532999999998 AuxInfo=1/0/N:16,14,11,12,15,9,19,17,18,10,13,8,2,1,7,6,5,3,4/E:(3,4)(18,19)/CRV:1.3,2.3,5.3,7.3,8.3,9.3,10.3,11.3,15.2,16.2/rA:30ClClOONN2N2CCC3CCC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s5;;s3s4;s5s8;s8;s3;s4s11;s1s10;s10;s13;s14;s5s7;s2s15s16;s6s7;s9;s9;s11;s11;s12;s12;s14;s15;s16;s17;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-BELVIS22 PAULAPLA Optimization azaconazole CONF1 water EM64L-G16RevC.01 84 C1[X(C12H11Cl2N3O2)] 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 0 289.0532999999998 AuxInfo=1/0/N:16,14,11,12,15,9,19,17,18,10,13,8,2,1,7,6,5,3,4/E:(3,4)(18,19)/CRV:1.3,2.3,5.3,7.3,8.3,9.3,10.3,11.3,15.2,16.2/rA:30ClClOONN2N2CCC3CCC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s5;;s3s4;s5s8;s8;s3;s4s11;s1s10;s10;s13;s14;s5s7;s2s15s16;s6s7;s9;s9;s11;s11;s12;s12;s14;s15;s16;s17;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization azaconazole CONF1 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 35 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 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 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 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 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/azaconazole/water/CONF1/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 1 2 3 3 4 4 5 5 5 6 7 7 8 8 9 9 10 10 11 11 11 12 12 13 14 14 15 15 16 16 17 19 13 18 8 11 8 12 6 9 17 19 17 19 9 10 20 21 13 14 12 22 23 24 25 15 16 26 18 27 18 28 29 30 1.7649 1.7617 1.4195 1.4476 1.4134 1.4431 1.3635 1.4536 1.3447 1.3204 1.3264 1.3631 1.5359 1.5391 1.0865 1.089 1.4002 1.3981 1.5397 1.0919 1.0894 1.0882 1.093 1.3922 1.3904 1.0813 1.3887 1.0813 1.3882 1.082 1.0778 1.0787 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 8 8 6 6 9 5 17 3 3 3 4 4 9 5 5 5 8 8 20 8 8 13 3 3 3 12 12 22 4 4 4 11 11 24 1 1 10 10 10 16 13 13 18 14 14 18 5 5 7 2 2 15 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 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 11 12 9 17 17 19 19 4 9 10 9 10 10 8 20 21 20 21 21 13 14 14 12 22 23 22 23 23 11 24 25 24 25 25 10 15 15 16 26 26 18 27 27 18 28 28 7 29 29 15 16 16 7 30 30 107.2246 105.4661 121.6444 109.4779 128.1775 102.6131 102.6904 104.7411 108.0985 110.5311 107.8551 112.6905 112.5291 111.5927 108.1331 109.2961 110.278 108.0831 109.4369 123.8174 118.9246 117.1815 103.9967 110.0509 107.3796 111.9754 113.1778 109.9826 103.7351 107.6827 109.7812 113.6249 111.7505 109.9759 122.1644 115.8554 121.967 122.2785 118.6149 119.106 118.5975 120.5083 120.8923 118.4434 120.6337 120.9228 110.3611 122.8071 126.8276 118.8297 119.6475 121.522 114.8465 121.7499 123.4022 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 11 11 11 8 8 8 12 12 12 8 8 8 9 17 6 6 6 17 17 17 6 6 9 9 5 5 19 19 17 17 3 3 3 4 4 4 10 10 10 3 3 4 4 9 9 8 8 14 14 8 8 13 13 3 3 3 22 22 22 23 23 23 1 1 10 10 10 10 26 26 13 13 27 27 14 14 28 28 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 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 8 8 8 11 11 11 8 8 8 12 12 12 6 6 9 9 9 9 9 9 17 17 17 17 19 19 17 17 19 19 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 14 14 14 14 12 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 4 9 10 12 22 23 3 9 10 11 24 25 19 19 8 20 21 8 20 21 7 29 7 29 7 30 5 29 6 30 5 20 21 5 20 21 5 20 21 13 14 13 14 13 14 1 15 1 15 16 26 16 26 4 24 25 4 24 25 4 24 25 18 27 18 27 18 28 18 28 2 16 2 16 2 15 2 15 -33.6489 -148.4545 87.9839 14.525 -105.5754 134.7271 39.7131 154.6889 -80.4913 -29.6447 -150.3702 89.9131 172.084 0.9357 -95.6919 25.7629 144.8187 73.6735 -164.8718 -45.816 -1.1234 179.5773 -171.5306 9.1701 -0.4725 179.1007 0.772 -179.9637 -0.1699 -179.7352 -71.7158 168.0815 48.4888 175.5461 55.3433 -64.2494 50.6299 -69.5729 170.8345 -167.1001 16.1757 -50.2865 132.9893 71.9373 -104.7869 0.625 -177.996 177.4019 -1.219 177.8586 -1.8651 0.9178 -178.8059 9.1317 125.7601 -109.0724 127.9226 -115.4489 9.7185 -107.0737 9.5547 134.7222 -177.9648 1.5342 0.738 -179.763 -0.1441 179.9828 179.5783 -0.2948 179.7695 0.0921 0.2725 -179.405 179.9439 -0.3813 -0.1834 179.4915 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00050 0.00397 0.00439 0.00832 0.00930 0.01217 0.01381 0.01702 0.01785 0.02067 0.02390 0.02463 0.02503 0.02702 0.03005 0.03631 0.03689 0.04242 0.04415 0.04769 0.04871 0.05188 0.05224 0.05743 0.06011 0.07236 0.08052 0.08413 0.09218 0.09300 0.10153 0.10938 0.11106 0.11299 0.11377 0.11811 0.11919 0.12050 0.12282 0.14330 0.15270 0.15397 0.17479 0.18228 0.19290 0.20073 0.21660 0.22419 0.23095 0.23219 0.24019 0.24808 0.25164 0.25273 0.25343 0.26258 0.28778 0.29552 0.31878 0.32078 0.33326 0.33653 0.33881 0.34611 0.34686 0.35408 0.35428 0.36177 0.36360 0.36491 0.36987 0.37202 0.37662 0.38153 0.39059 0.39893 0.41997 0.43058 0.45351 0.46418 0.48923 0.50393 0.52578 0.55023 Angle between quadratic step and forces= 81.73 degrees. 1 2 3 0.00147570 0.00000229 0.00000000 0.00000180 0.00000040 0.00000040 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 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 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 3.33524 3.32906 2.68247 2.73565 2.67092 2.72698 2.57657 2.74698 2.54116 2.49510 2.50645 2.57586 2.90239 2.90840 2.05313 2.05798 2.64596 2.64201 2.90955 2.06340 2.05861 2.05649 2.06539 2.63084 2.62740 2.04342 2.62435 2.04333 2.62325 2.04470 2.03673 2.03846 1.87142 1.84073 2.12310 1.91075 2.23712 1.79094 1.79229 1.82808 1.88668 1.92913 1.88243 1.96682 1.96400 1.94766 1.88728 1.90758 1.92471 1.88641 1.91003 2.16102 2.07563 2.04520 1.81508 1.92075 1.87413 1.95434 1.97533 1.91956 1.81052 1.87942 1.91604 1.98313 1.95041 1.91944 2.13217 2.02206 2.12873 2.13416 2.07022 2.07879 2.06992 2.10327 2.10997 2.06723 2.10546 2.11050 1.92616 2.14339 2.21356 2.07397 2.08824 2.12096 2.00445 2.12494 2.15377 -0.58728 -2.59102 1.53561 0.25351 -1.84264 2.35143 0.69313 2.69983 -1.40484 -0.51740 -2.62446 1.56928 3.00343 0.01633 -1.67014 0.44965 2.52756 1.28584 -2.87755 -0.79964 -0.01961 3.13421 -2.99377 0.16005 -0.00825 3.12590 0.01347 -3.14096 -0.00297 -3.13697 -1.25168 2.93358 0.84629 3.06386 0.96592 -1.12136 0.88366 -1.21428 2.98162 -2.91645 0.28232 -0.87766 2.32110 1.25554 -1.82888 0.01091 -3.10662 3.09625 -0.02128 3.10422 -0.03255 0.01602 -3.12075 0.15938 2.19493 -1.90367 2.23267 -2.01496 0.16962 -1.86879 0.16676 2.35135 -3.10607 0.02678 0.01288 -3.13746 -0.00251 3.14129 3.13423 -0.00515 3.13757 0.00161 0.00476 -3.13121 3.14061 -0.00666 -0.00320 3.13272 -0.00001 -0.00002 -0.00002 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00002 -0.00002 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 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 0.00001 -0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 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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0.00001 0.00006 0.00007 0.00007 0.00008 -0.00004 -0.00010 -0.00009 -0.00015 0.00003 0.00009 0.00002 0.00008 3.33518 3.32898 2.68250 2.73573 2.67090 2.72686 2.57656 2.74697 2.54115 2.49509 2.50644 2.57585 2.90242 2.90841 2.05312 2.05797 2.64597 2.64198 2.90933 2.06337 2.05864 2.05647 2.06542 2.63082 2.62741 2.04340 2.62435 2.04334 2.62323 2.04470 2.03673 2.03846 1.87179 1.84045 2.12317 1.91073 2.23705 1.79095 1.79228 1.82823 1.88661 1.92899 1.88244 1.96677 1.96410 1.94761 1.88730 1.90756 1.92483 1.88633 1.91003 2.16105 2.07560 2.04521 1.81510 1.92068 1.87414 1.95451 1.97515 1.91959 1.81031 1.87953 1.91603 1.98318 1.95045 1.91945 2.13220 2.02206 2.12871 2.13416 2.07022 2.07879 2.06995 2.10326 2.10995 2.06724 2.10546 2.11049 1.92618 2.14337 2.21356 2.07398 2.08826 2.12094 2.00445 2.12494 2.15377 -0.58499 -2.58878 1.53787 0.24977 -1.84655 2.34751 0.69338 2.70009 -1.40449 -0.51994 -2.62701 1.56665 3.00331 0.01629 -1.66950 0.45042 2.52834 1.28640 -2.87687 -0.79895 -0.01966 3.13427 -2.99376 0.16017 -0.00812 3.12583 0.01360 -3.14096 -0.00312 -3.13694 -1.25152 2.93366 0.84635 3.06386 0.96585 -1.12146 0.88365 -1.21436 2.98152 -2.91688 0.28164 -0.87802 2.32050 1.25524 -1.82943 0.01104 -3.10668 3.09662 -0.02110 3.10426 -0.03252 0.01583 -3.12095 0.16319 2.19877 -1.89974 2.23650 -2.01110 0.17357 -1.86492 0.17067 2.35534 -3.10629 0.02660 0.01284 -3.13745 -0.00245 3.14136 3.13431 -0.00507 3.13753 0.00151 0.00467 -3.13135 3.14064 -0.00657 -0.00318 3.13280 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000005 0.009102 0.001476 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.174260e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 519 A 500 A 500 806 519 77 77 1753.0786036538 30 30 30 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 -0.0376146359 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 5.382519 0.000000 4.588463 6.699102 0.000000 3.057433 6.814995 2.243584 0.000000 4.256730 6.513640 2.968543 3.678784 0.000000 4.135532 5.890068 4.080100 4.512180 1.363460 0.000000 6.120786 6.774333 4.258897 5.636463 2.192864 2.261372 0.000000 3.203590 6.097494 1.419503 1.413387 2.472897 3.345349 4.278300 0.000000 3.479574 6.815040 2.393420 2.384901 1.453641 2.460036 3.602548 1.535876 0.000000 2.776080 4.560061 2.432307 2.458581 2.913509 3.215508 4.327845 1.539061 2.557151 0.000000 5.020661 7.063006 1.447646 2.346923 4.374607 5.418000 5.658904 2.308175 3.590381 3.090526 0.000000 4.069221 6.995794 2.354663 1.443053 4.713997 5.606091 6.404016 2.273291 3.591158 3.003208 1.539667 0.000000 1.764935 4.010682 3.750463 3.052060 3.680282 3.550218 5.160452 2.593819 3.285115 1.400181 4.253926 3.739800 0.000000 4.045044 4.014858 2.738774 3.604737 3.384385 3.606156 4.078722 2.530769 3.501014 1.398093 3.352057 3.763988 2.388233 0.000000 2.682584 2.718735 4.862438 4.390015 4.647871 4.211039 5.716180 3.874445 4.543144 2.441867 5.298569 4.878358 1.392181 2.776733 0.000000 4.543469 2.729441 4.121334 4.797438 4.410464 4.254956 4.742607 3.831998 4.701909 2.442116 4.597346 4.899870 2.781160 1.390359 2.423104 0.000000 5.499377 6.987642 3.131720 4.522513 1.344723 2.211340 1.326358 3.229674 2.517500 3.671196 4.566786 5.297270 4.674287 3.683189 5.511139 4.683424 0.000000 3.983685 1.761665 4.987603 5.091480 4.936507 4.510296 5.515473 4.335938 5.108562 2.798426 5.418398 5.347755 2.391155 2.387180 1.388745 1.388165 5.495655 0.000000 5.349972 6.073127 4.657639 5.555948 2.094894 1.320352 1.363087 4.253707 3.489951 4.025886 6.039657 6.495077 4.508215 3.976962 4.935960 4.443896 2.100376 4.892302 0.000000 2.826141 6.846437 3.329939 2.606119 2.067982 2.557404 4.238439 2.167020 1.086469 2.882510 4.355768 4.001227 3.132558 4.042284 4.385114 5.082429 3.342251 5.201933 3.801757 0.000000 4.332805 7.854403 2.529704 2.644793 2.084543 3.278591 4.004359 2.140856 1.089035 3.473886 3.637397 3.741769 4.291387 4.335672 5.588947 5.621490 2.766539 6.130782 4.155189 1.775916 0.000000 5.426919 6.582958 2.090891 3.159626 4.901334 5.809039 5.902945 2.943701 4.333760 3.227741 1.091904 2.195687 4.378798 3.088205 5.186166 4.140994 4.976336 5.066227 6.296428 5.101543 4.538473 0.000000 5.930129 8.121754 2.055362 3.022117 4.935754 6.113522 6.130670 3.116727 4.140281 4.112710 1.089367 2.208526 5.292261 4.341025 6.376189 5.601606 4.967102 6.485593 6.676794 4.960041 3.902813 1.786603 0.000000 4.717053 8.008597 3.164484 2.054433 5.511427 6.473262 7.274141 3.163971 4.266900 4.049346 2.213097 1.088250 4.680554 4.850313 5.838811 5.980281 6.092607 6.386061 7.405382 4.599902 4.198451 2.927849 2.410296 0.000000 3.875732 6.331997 3.033427 2.084348 5.229070 5.924022 6.843911 2.775704 4.213495 2.936537 2.193696 1.092959 3.417955 3.605212 4.347667 4.502541 5.867015 4.798149 6.808459 4.505178 4.576575 2.359540 3.016180 1.786481 0.000000 4.910774 4.865762 2.324593 3.841499 3.411077 3.908849 3.806783 2.690175 3.626581 2.138224 2.982856 3.827255 3.368627 1.081330 3.858027 2.136585 3.338488 3.366361 4.072463 4.401433 4.256515 2.645575 3.817902 4.863959 3.864702 0.000000 2.789393 2.860391 5.838665 5.087068 5.447900 4.867670 6.560388 4.745280 5.295029 3.418670 6.229817 5.632822 2.153082 3.858002 1.081286 3.403568 6.406355 2.154007 5.639887 4.947929 6.340933 6.151983 7.302532 6.510634 5.039121 4.939279 0.000000 5.625128 2.879433 4.719887 5.702478 5.086499 4.936099 4.998462 4.683898 5.535944 3.419360 5.147297 5.665420 3.863144 2.153356 3.404540 1.082007 5.106747 2.154402 4.861337 6.016753 6.392107 4.532755 6.071282 6.734081 5.274368 2.467724 4.299289 0.000000 6.082722 7.690715 2.853615 4.545652 2.130832 3.237592 2.152816 3.371217 2.841740 4.099249 4.200051 5.134834 5.271644 4.065698 6.201453 5.196311 1.077791 6.149182 3.157264 3.823115 2.735453 4.657623 4.383479 5.828323 5.829575 3.482200 7.150134 5.550226 0.000000 5.882121 5.981188 5.656931 6.478707 3.135255 2.099019 2.154189 5.196173 4.477402 4.757620 7.001798 7.418429 5.033764 4.606459 5.204346 4.781038 3.141759 5.073046 1.078707 4.652568 5.188584 7.179403 7.685575 8.359394 7.639559 4.797418 5.786269 5.098743 4.170052 0.000000 C12H11Cl2N3O2 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 0 289.0532999999998 AuxInfo=1/0/N:16,14,11,12,15,9,19,17,18,10,13,8,2,1,7,6,5,3,4/E:(3,4)(18,19)/CRV:1.3,2.3,5.3,7.3,8.3,9.3,10.3,11.3,15.2,16.2/rA:30ClClOONN2N2CCC3CCC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s5;;s3s4;s5s8;s8;s3;s4s11;s1s10;s10;s13;s14;s5s7;s2s15s16;s6s7;s9;s9;s11;s11;s12;s12;s14;s15;s16;s17;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3860112 0.2725902 0.2208097 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= 500 RedAO= T EigKep= 1.35D-06 NBF= 500 NBsUse= 498 1.00D-06 EigRej= 6.77D-07 NBFU= 498 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= 516 516 516 516 516 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1699.27577256436 -1699.27577256426 0.000000000098 -1699.27577256 2 1.693970035682e+03 -7.509734720814e+03 2.363442482374e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774321002 LenY= 3774051122 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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. 9249 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 3774873600 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= 850000000 NMat= 90 IRICut= 225 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 3.49D-14 1.08D-09 XBig12= 2.03D+02 5.79D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 3.49D-14 1.08D-09 XBig12= 3.35D+01 1.10D+00. 90 vectors produced by pass 2 Test12= 3.49D-14 1.08D-09 XBig12= 2.73D-01 3.55D-02. 90 vectors produced by pass 3 Test12= 3.49D-14 1.08D-09 XBig12= 1.60D-03 3.56D-03. 90 vectors produced by pass 4 Test12= 3.49D-14 1.08D-09 XBig12= 5.52D-06 2.48D-04. 90 vectors produced by pass 5 Test12= 3.49D-14 1.08D-09 XBig12= 1.43D-08 1.20D-05. 43 vectors produced by pass 6 Test12= 3.49D-14 1.08D-09 XBig12= 2.17D-11 3.55D-07. 3 vectors produced by pass 7 Test12= 3.49D-14 1.08D-09 XBig12= 2.94D-14 1.22D-08. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 586 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 261.15 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 290.760 27.654 234.164 7.926 -33.506 258.526 308.423 29.275 246.402 8.988 -45.193 287.753 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT48088.200S Sun Jul 4 12:02:20 2021 -1.05558180e+00 -1.89176641e+00 -1.44126659e+00 2.90760452e+02 2.76543480e+01 2.34163937e+02 7.92566698e+00 -3.35057350e+01 2.58526319e+02 -7.5171 -0.0018 -0.0006 0.0008 8.2453 11.7045 29.2309 38.0838 50.3355 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 29.1573 38.0057 49.9834 67.1178 79.7380 91.2067 130.3968 165.4060 169.8282 173.2776 204.1988 260.3592 287.7314 314.3184 342.8770 366.1403 402.0307 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0.000000837 0.000000122 0.000002032 0.000000296 -0.000001639 -0.000002320 0.000002006 -0.000005679 0.000003262 -0.000001660 289.0532999999998 AuxInfo=1/0/N:16,14,11,12,15,9,19,17,18,10,13,8,2,1,7,6,5,3,4/E:(3,4)(18,19)/CRV:1.3,2.3,5.3,7.3,8.3,9.3,10.3,11.3,15.2,16.2/rA:30ClClOONN2N2CCC3CCC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s5;;s3s4;s5s8;s8;s3;s4s11;s1s10;s10;s13;s14;s5s7;s2s15s16;s6s7;s9;s9;s11;s11;s12;s12;s14;s15;s16;s17;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 4-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 84 C1[X(C12H11Cl2N3O2)] 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 0 289.0532999999998 AuxInfo=1/0/N:16,14,11,12,15,9,19,17,18,10,13,8,2,1,7,6,5,3,4/E:(3,4)(18,19)/CRV:1.3,2.3,5.3,7.3,8.3,9.3,10.3,11.3,15.2,16.2/rA:30ClClOONN2N2CCC3CCC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s5;;s3s4;s5s8;s8;s3;s4s11;s1s10;s10;s13;s14;s5s7;s2s15s16;s6s7;s9;s9;s11;s11;s12;s12;s14;s15;s16;s17;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/azaconazole/water/CONF1/opt-b #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 azaconazole CONF1 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 35 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 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 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 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 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 519 A 500 A 500 806 519 77 77 1753.0786036538 30 30 30 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 -0.0376146359 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.382519 0.000000 4.588463 6.699102 0.000000 3.057433 6.814995 2.243584 0.000000 4.256730 6.513640 2.968543 3.678784 0.000000 4.135532 5.890068 4.080100 4.512180 1.363460 0.000000 6.120786 6.774333 4.258897 5.636463 2.192864 2.261372 0.000000 3.203590 6.097494 1.419503 1.413387 2.472897 3.345349 4.278300 0.000000 3.479574 6.815040 2.393420 2.384901 1.453641 2.460036 3.602548 1.535876 0.000000 2.776080 4.560061 2.432307 2.458581 2.913509 3.215508 4.327845 1.539061 2.557151 0.000000 5.020661 7.063006 1.447646 2.346923 4.374607 5.418000 5.658904 2.308175 3.590381 3.090526 0.000000 4.069221 6.995794 2.354663 1.443053 4.713997 5.606091 6.404016 2.273291 3.591158 3.003208 1.539667 0.000000 1.764935 4.010682 3.750463 3.052060 3.680282 3.550218 5.160452 2.593819 3.285115 1.400181 4.253926 3.739800 0.000000 4.045044 4.014858 2.738774 3.604737 3.384385 3.606156 4.078722 2.530769 3.501014 1.398093 3.352057 3.763988 2.388233 0.000000 2.682584 2.718735 4.862438 4.390015 4.647871 4.211039 5.716180 3.874445 4.543144 2.441867 5.298569 4.878358 1.392181 2.776733 0.000000 4.543469 2.729441 4.121334 4.797438 4.410464 4.254956 4.742607 3.831998 4.701909 2.442116 4.597346 4.899870 2.781160 1.390359 2.423104 0.000000 5.499377 6.987642 3.131720 4.522513 1.344723 2.211340 1.326358 3.229674 2.517500 3.671196 4.566786 5.297270 4.674287 3.683189 5.511139 4.683424 0.000000 3.983685 1.761665 4.987603 5.091480 4.936507 4.510296 5.515473 4.335938 5.108562 2.798426 5.418398 5.347755 2.391155 2.387180 1.388745 1.388165 5.495655 0.000000 5.349972 6.073127 4.657639 5.555948 2.094894 1.320352 1.363087 4.253707 3.489951 4.025886 6.039657 6.495077 4.508215 3.976962 4.935960 4.443896 2.100376 4.892302 0.000000 2.826141 6.846437 3.329939 2.606119 2.067982 2.557404 4.238439 2.167020 1.086469 2.882510 4.355768 4.001227 3.132558 4.042284 4.385114 5.082429 3.342251 5.201933 3.801757 0.000000 4.332805 7.854403 2.529704 2.644793 2.084543 3.278591 4.004359 2.140856 1.089035 3.473886 3.637397 3.741769 4.291387 4.335672 5.588947 5.621490 2.766539 6.130782 4.155189 1.775916 0.000000 5.426919 6.582958 2.090891 3.159626 4.901334 5.809039 5.902945 2.943701 4.333760 3.227741 1.091904 2.195687 4.378798 3.088205 5.186166 4.140994 4.976336 5.066227 6.296428 5.101543 4.538473 0.000000 5.930129 8.121754 2.055362 3.022117 4.935754 6.113522 6.130670 3.116727 4.140281 4.112710 1.089367 2.208526 5.292261 4.341025 6.376189 5.601606 4.967102 6.485593 6.676794 4.960041 3.902813 1.786603 0.000000 4.717053 8.008597 3.164484 2.054433 5.511427 6.473262 7.274141 3.163971 4.266900 4.049346 2.213097 1.088250 4.680554 4.850313 5.838811 5.980281 6.092607 6.386061 7.405382 4.599902 4.198451 2.927849 2.410296 0.000000 3.875732 6.331997 3.033427 2.084348 5.229070 5.924022 6.843911 2.775704 4.213495 2.936537 2.193696 1.092959 3.417955 3.605212 4.347667 4.502541 5.867015 4.798149 6.808459 4.505178 4.576575 2.359540 3.016180 1.786481 0.000000 4.910774 4.865762 2.324593 3.841499 3.411077 3.908849 3.806783 2.690175 3.626581 2.138224 2.982856 3.827255 3.368627 1.081330 3.858027 2.136585 3.338488 3.366361 4.072463 4.401433 4.256515 2.645575 3.817902 4.863959 3.864702 0.000000 2.789393 2.860391 5.838665 5.087068 5.447900 4.867670 6.560388 4.745280 5.295029 3.418670 6.229817 5.632822 2.153082 3.858002 1.081286 3.403568 6.406355 2.154007 5.639887 4.947929 6.340933 6.151983 7.302532 6.510634 5.039121 4.939279 0.000000 5.625128 2.879433 4.719887 5.702478 5.086499 4.936099 4.998462 4.683898 5.535944 3.419360 5.147297 5.665420 3.863144 2.153356 3.404540 1.082007 5.106747 2.154402 4.861337 6.016753 6.392107 4.532755 6.071282 6.734081 5.274368 2.467724 4.299289 0.000000 6.082722 7.690715 2.853615 4.545652 2.130832 3.237592 2.152816 3.371217 2.841740 4.099249 4.200051 5.134834 5.271644 4.065698 6.201453 5.196311 1.077791 6.149182 3.157264 3.823115 2.735453 4.657623 4.383479 5.828323 5.829575 3.482200 7.150134 5.550226 0.000000 5.882121 5.981188 5.656931 6.478707 3.135255 2.099019 2.154189 5.196173 4.477402 4.757620 7.001798 7.418429 5.033764 4.606459 5.204346 4.781038 3.141759 5.073046 1.078707 4.652568 5.188584 7.179403 7.685575 8.359394 7.639559 4.797418 5.786269 5.098743 4.170052 0.000000 C12H11Cl2N3O2 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 0 289.0532999999998 AuxInfo=1/0/N:16,14,11,12,15,9,19,17,18,10,13,8,2,1,7,6,5,3,4/E:(3,4)(18,19)/CRV:1.3,2.3,5.3,7.3,8.3,9.3,10.3,11.3,15.2,16.2/rA:30ClClOONN2N2CCC3CCC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s5;;s3s4;s5s8;s8;s3;s4s11;s1s10;s10;s13;s14;s5s7;s2s15s16;s6s7;s9;s9;s11;s11;s12;s12;s14;s15;s16;s17;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3860112 0.2725902 0.2208097 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= 500 RedAO= T EigKep= 1.35D-06 NBF= 500 NBsUse= 498 1.00D-06 EigRej= 6.77D-07 NBFU= 498 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= 516 516 516 516 516 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1699.27577256431 -1699.27577256 1 1.693970035493e+03 -7.509734717825e+03 2.363442479574e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774321002 LenY= 3774051122 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. PT596.800S Sun Jul 4 12:03:02 2021 GINC-BELVIS22 PAULAPLA 04-Jul-2021 0 Wavefunction azaconazole CONF1 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1699.2757726 RMSD=3.616e-09 Dipole=-1.396118,-1.583641,-1.5209266 Quadrupole=5.3200596,-8.3318796,3.01182,3.9802791,4.4217921,5.8109541 PG=C01 [X(C12H11Cl2N3O2)] 0 0.0312215015 -1.7656894868 2.2213956983 0 4.3981300412 -0.537273815 -0.6756052723 0 -2.2476669606 -0.0951050464 -1.3938228776 0 -2.2642561689 -1.6699248999 0.204093931 0 -1.4913177597 1.8959091689 0.6740369466 0 -0.369815555 2.259028568 1.3591649846 0 -0.8241973155 3.7587008071 -0.2712722929 0 -1.6748413703 -0.4321095833 -0.1395154567 0 -2.134487809 0.6103868366 0.8904562913 0 -0.1420578765 -0.5149995097 -0.2509246192 0 -2.4718547895 -1.3334612454 -2.1092889583 0 -2.3305004754 -2.4195733419 -1.0271825979 0 0.6817608274 -1.073709879 0.7337944823 0 0.4868762667 0.0537979559 -1.362488718 0 2.0684334562 -1.0918920683 0.6114200306 0 1.8691310867 0.0576121905 -1.5123385649 0 -1.733166309 2.7931488323 -0.2979457653 0 2.6436397591 -0.5231179574 -0.5174053971 0 -0.0154108255 3.3802033356 0.7585864855 0 -1.8943647009 0.277228712 1.8963196695 0 -3.2130540568 0.7270288844 0.7951319931 0 -1.729673162 -1.4474510595 -2.9020234328 0 -3.4714823378 -1.2843437954 -2.5394661469 0 -3.1887997696 -3.085520077 -0.9629561591 0 -1.4146592677 -3.0021431032 -1.1552754237 0 -0.1264133515 0.509360356 -2.1277419593 0 2.6820073151 -1.5330589491 1.3847754637 0 2.3279648511 0.5052673707 -2.3840126577 0 -2.5671648455 2.7095430874 -0.9755078167 0 0.846846883 3.9457452971 1.0752626327 Gaussian 16 4-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 84 C1[X(C12H11Cl2N3O2)] 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 0 289.0532999999998 AuxInfo=1/0/N:16,14,11,12,15,9,19,17,18,10,13,8,2,1,7,6,5,3,4/E:(3,4)(18,19)/CRV:1.3,2.3,5.3,7.3,8.3,9.3,10.3,11.3,15.2,16.2/rA:30ClClOONN2N2CCC3CCC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s5;;s3s4;s5s8;s8;s3;s4s11;s1s10;s10;s13;s14;s5s7;s2s15s16;s6s7;s9;s9;s11;s11;s12;s12;s14;s15;s16;s17;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/azaconazole/water/CONF1/opt-b #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 azaconazole CONF1 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 35 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 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 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 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 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 519 A 500 A 500 806 519 77 77 1753.0786036538 30 30 30 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 -0.0376146359 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.382519 0.000000 4.588463 6.699102 0.000000 3.057433 6.814995 2.243584 0.000000 4.256730 6.513640 2.968543 3.678784 0.000000 4.135532 5.890068 4.080100 4.512180 1.363460 0.000000 6.120786 6.774333 4.258897 5.636463 2.192864 2.261372 0.000000 3.203590 6.097494 1.419503 1.413387 2.472897 3.345349 4.278300 0.000000 3.479574 6.815040 2.393420 2.384901 1.453641 2.460036 3.602548 1.535876 0.000000 2.776080 4.560061 2.432307 2.458581 2.913509 3.215508 4.327845 1.539061 2.557151 0.000000 5.020661 7.063006 1.447646 2.346923 4.374607 5.418000 5.658904 2.308175 3.590381 3.090526 0.000000 4.069221 6.995794 2.354663 1.443053 4.713997 5.606091 6.404016 2.273291 3.591158 3.003208 1.539667 0.000000 1.764935 4.010682 3.750463 3.052060 3.680282 3.550218 5.160452 2.593819 3.285115 1.400181 4.253926 3.739800 0.000000 4.045044 4.014858 2.738774 3.604737 3.384385 3.606156 4.078722 2.530769 3.501014 1.398093 3.352057 3.763988 2.388233 0.000000 2.682584 2.718735 4.862438 4.390015 4.647871 4.211039 5.716180 3.874445 4.543144 2.441867 5.298569 4.878358 1.392181 2.776733 0.000000 4.543469 2.729441 4.121334 4.797438 4.410464 4.254956 4.742607 3.831998 4.701909 2.442116 4.597346 4.899870 2.781160 1.390359 2.423104 0.000000 5.499377 6.987642 3.131720 4.522513 1.344723 2.211340 1.326358 3.229674 2.517500 3.671196 4.566786 5.297270 4.674287 3.683189 5.511139 4.683424 0.000000 3.983685 1.761665 4.987603 5.091480 4.936507 4.510296 5.515473 4.335938 5.108562 2.798426 5.418398 5.347755 2.391155 2.387180 1.388745 1.388165 5.495655 0.000000 5.349972 6.073127 4.657639 5.555948 2.094894 1.320352 1.363087 4.253707 3.489951 4.025886 6.039657 6.495077 4.508215 3.976962 4.935960 4.443896 2.100376 4.892302 0.000000 2.826141 6.846437 3.329939 2.606119 2.067982 2.557404 4.238439 2.167020 1.086469 2.882510 4.355768 4.001227 3.132558 4.042284 4.385114 5.082429 3.342251 5.201933 3.801757 0.000000 4.332805 7.854403 2.529704 2.644793 2.084543 3.278591 4.004359 2.140856 1.089035 3.473886 3.637397 3.741769 4.291387 4.335672 5.588947 5.621490 2.766539 6.130782 4.155189 1.775916 0.000000 5.426919 6.582958 2.090891 3.159626 4.901334 5.809039 5.902945 2.943701 4.333760 3.227741 1.091904 2.195687 4.378798 3.088205 5.186166 4.140994 4.976336 5.066227 6.296428 5.101543 4.538473 0.000000 5.930129 8.121754 2.055362 3.022117 4.935754 6.113522 6.130670 3.116727 4.140281 4.112710 1.089367 2.208526 5.292261 4.341025 6.376189 5.601606 4.967102 6.485593 6.676794 4.960041 3.902813 1.786603 0.000000 4.717053 8.008597 3.164484 2.054433 5.511427 6.473262 7.274141 3.163971 4.266900 4.049346 2.213097 1.088250 4.680554 4.850313 5.838811 5.980281 6.092607 6.386061 7.405382 4.599902 4.198451 2.927849 2.410296 0.000000 3.875732 6.331997 3.033427 2.084348 5.229070 5.924022 6.843911 2.775704 4.213495 2.936537 2.193696 1.092959 3.417955 3.605212 4.347667 4.502541 5.867015 4.798149 6.808459 4.505178 4.576575 2.359540 3.016180 1.786481 0.000000 4.910774 4.865762 2.324593 3.841499 3.411077 3.908849 3.806783 2.690175 3.626581 2.138224 2.982856 3.827255 3.368627 1.081330 3.858027 2.136585 3.338488 3.366361 4.072463 4.401433 4.256515 2.645575 3.817902 4.863959 3.864702 0.000000 2.789393 2.860391 5.838665 5.087068 5.447900 4.867670 6.560388 4.745280 5.295029 3.418670 6.229817 5.632822 2.153082 3.858002 1.081286 3.403568 6.406355 2.154007 5.639887 4.947929 6.340933 6.151983 7.302532 6.510634 5.039121 4.939279 0.000000 5.625128 2.879433 4.719887 5.702478 5.086499 4.936099 4.998462 4.683898 5.535944 3.419360 5.147297 5.665420 3.863144 2.153356 3.404540 1.082007 5.106747 2.154402 4.861337 6.016753 6.392107 4.532755 6.071282 6.734081 5.274368 2.467724 4.299289 0.000000 6.082722 7.690715 2.853615 4.545652 2.130832 3.237592 2.152816 3.371217 2.841740 4.099249 4.200051 5.134834 5.271644 4.065698 6.201453 5.196311 1.077791 6.149182 3.157264 3.823115 2.735453 4.657623 4.383479 5.828323 5.829575 3.482200 7.150134 5.550226 0.000000 5.882121 5.981188 5.656931 6.478707 3.135255 2.099019 2.154189 5.196173 4.477402 4.757620 7.001798 7.418429 5.033764 4.606459 5.204346 4.781038 3.141759 5.073046 1.078707 4.652568 5.188584 7.179403 7.685575 8.359394 7.639559 4.797418 5.786269 5.098743 4.170052 0.000000 C12H11Cl2N3O2 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 0 289.0532999999998 AuxInfo=1/0/N:16,14,11,12,15,9,19,17,18,10,13,8,2,1,7,6,5,3,4/E:(3,4)(18,19)/CRV:1.3,2.3,5.3,7.3,8.3,9.3,10.3,11.3,15.2,16.2/rA:30ClClOONN2N2CCC3CCC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s5;;s3s4;s5s8;s8;s3;s4s11;s1s10;s10;s13;s14;s5s7;s2s15s16;s6s7;s9;s9;s11;s11;s12;s12;s14;s15;s16;s17;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3860112 0.2725902 0.2208097 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= 500 RedAO= T EigKep= 1.35D-06 NBF= 500 NBsUse= 498 1.00D-06 EigRej= 6.77D-07 NBFU= 498 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= 516 516 516 516 516 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1699.27577256431 -1699.27577256 1 1.693970035493e+03 -7.509734717825e+03 2.363442479574e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774321002 LenY= 3774051122 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 5.0186 247.05 0.0021 0.000 76 78 0.43127 77 78 -0.14366 77 79 0.52736 -1699.09134347 2 Singlet-A 5.4880 225.92 0.1011 0.000 75 78 -0.17740 76 78 0.10820 76 79 -0.26397 77 78 0.60444 77 79 0.12594 3 Singlet-A 5.6830 218.17 0.0077 0.000 73 78 0.13932 75 78 0.64982 76 79 -0.17474 77 78 0.10318 4 Singlet-A 5.7770 214.62 0.0097 0.000 75 79 0.53463 77 79 -0.10535 77 80 -0.18217 77 81 0.37576 5 Singlet-A 5.7787 214.55 0.0178 0.000 75 79 -0.38229 76 78 -0.11143 77 79 0.10654 77 80 -0.22977 77 81 0.49901 6 Singlet-A 5.8813 210.81 0.0254 0.000 73 78 0.12176 74 78 0.64760 75 79 -0.14173 76 78 0.15853 7 Singlet-A 6.0127 206.20 0.0642 0.000 73 78 0.33757 74 79 0.44237 76 79 0.33433 76 81 0.14445 77 78 0.15273 8 Singlet-A 6.0205 205.94 0.0199 0.000 77 80 0.62569 77 81 0.29507 9 Singlet-A 6.0362 205.40 0.0201 0.000 74 79 -0.14514 76 78 0.10158 76 80 -0.26433 76 81 0.59318 10 Singlet-A 6.0473 205.02 0.0476 0.000 73 78 0.52291 73 79 -0.14186 74 78 -0.18225 74 79 -0.28273 75 78 -0.12182 76 78 0.15439 76 79 -0.12943 77 79 -0.12671 PT24606.200S Sun Jul 4 12:29:23 2021 GINC-BELVIS22 PAULAPLA 04-Jul-2021 0 Electronic spectrum azaconazole CONF1 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1699.2757726 RMSD=2.971e-09 PG=C01 [X(C12H11Cl2N3O2)] 0 0.0312215015 -1.7656894868 2.2213956983 0 4.3981300412 -0.537273815 -0.6756052723 0 -2.2476669606 -0.0951050464 -1.3938228776 0 -2.2642561689 -1.6699248999 0.204093931 0 -1.4913177597 1.8959091689 0.6740369466 0 -0.369815555 2.259028568 1.3591649846 0 -0.8241973155 3.7587008071 -0.2712722929 0 -1.6748413703 -0.4321095833 -0.1395154567 0 -2.134487809 0.6103868366 0.8904562913 0 -0.1420578765 -0.5149995097 -0.2509246192 0 -2.4718547895 -1.3334612454 -2.1092889583 0 -2.3305004754 -2.4195733419 -1.0271825979 0 0.6817608274 -1.073709879 0.7337944823 0 0.4868762667 0.0537979559 -1.362488718 0 2.0684334562 -1.0918920683 0.6114200306 0 1.8691310867 0.0576121905 -1.5123385649 0 -1.733166309 2.7931488323 -0.2979457653 0 2.6436397591 -0.5231179574 -0.5174053971 0 -0.0154108255 3.3802033356 0.7585864855 0 -1.8943647009 0.277228712 1.8963196695 0 -3.2130540568 0.7270288844 0.7951319931 0 -1.729673162 -1.4474510595 -2.9020234328 0 -3.4714823378 -1.2843437954 -2.5394661469 0 -3.1887997696 -3.085520077 -0.9629561591 0 -1.4146592677 -3.0021431032 -1.1552754237 0 -0.1264133515 0.509360356 -2.1277419593 0 2.6820073151 -1.5330589491 1.3847754637 0 2.3279648511 0.5052673707 -2.3840126577 0 -2.5671648455 2.7095430874 -0.9755078167 0 0.846846883 3.9457452971 1.0752626327 Gaussian 16 4-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 84 C1[X(C12H11Cl2N3O2)] 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 0 289.0532999999998 AuxInfo=1/0/N:16,14,11,12,15,9,19,17,18,10,13,8,2,1,7,6,5,3,4/E:(3,4)(18,19)/CRV:1.3,2.3,5.3,7.3,8.3,9.3,10.3,11.3,15.2,16.2/rA:30ClClOONN2N2CCC3CCC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s5;;s3s4;s5s8;s8;s3;s4s11;s1s10;s10;s13;s14;s5s7;s2s15s16;s6s7;s9;s9;s11;s11;s12;s12;s14;s15;s16;s17;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/azaconazole/water/CONF1/opt-b #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 azaconazole CONF1 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 35 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 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 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 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 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 970 A 856 A 856 1257 970 77 77 1753.0786036538 30 30 30 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 -0.0376146359 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.382519 0.000000 4.588463 6.699102 0.000000 3.057433 6.814995 2.243584 0.000000 4.256730 6.513640 2.968543 3.678784 0.000000 4.135532 5.890068 4.080100 4.512180 1.363460 0.000000 6.120786 6.774333 4.258897 5.636463 2.192864 2.261372 0.000000 3.203590 6.097494 1.419503 1.413387 2.472897 3.345349 4.278300 0.000000 3.479574 6.815040 2.393420 2.384901 1.453641 2.460036 3.602548 1.535876 0.000000 2.776080 4.560061 2.432307 2.458581 2.913509 3.215508 4.327845 1.539061 2.557151 0.000000 5.020661 7.063006 1.447646 2.346923 4.374607 5.418000 5.658904 2.308175 3.590381 3.090526 0.000000 4.069221 6.995794 2.354663 1.443053 4.713997 5.606091 6.404016 2.273291 3.591158 3.003208 1.539667 0.000000 1.764935 4.010682 3.750463 3.052060 3.680282 3.550218 5.160452 2.593819 3.285115 1.400181 4.253926 3.739800 0.000000 4.045044 4.014858 2.738774 3.604737 3.384385 3.606156 4.078722 2.530769 3.501014 1.398093 3.352057 3.763988 2.388233 0.000000 2.682584 2.718735 4.862438 4.390015 4.647871 4.211039 5.716180 3.874445 4.543144 2.441867 5.298569 4.878358 1.392181 2.776733 0.000000 4.543469 2.729441 4.121334 4.797438 4.410464 4.254956 4.742607 3.831998 4.701909 2.442116 4.597346 4.899870 2.781160 1.390359 2.423104 0.000000 5.499377 6.987642 3.131720 4.522513 1.344723 2.211340 1.326358 3.229674 2.517500 3.671196 4.566786 5.297270 4.674287 3.683189 5.511139 4.683424 0.000000 3.983685 1.761665 4.987603 5.091480 4.936507 4.510296 5.515473 4.335938 5.108562 2.798426 5.418398 5.347755 2.391155 2.387180 1.388745 1.388165 5.495655 0.000000 5.349972 6.073127 4.657639 5.555948 2.094894 1.320352 1.363087 4.253707 3.489951 4.025886 6.039657 6.495077 4.508215 3.976962 4.935960 4.443896 2.100376 4.892302 0.000000 2.826141 6.846437 3.329939 2.606119 2.067982 2.557404 4.238439 2.167020 1.086469 2.882510 4.355768 4.001227 3.132558 4.042284 4.385114 5.082429 3.342251 5.201933 3.801757 0.000000 4.332805 7.854403 2.529704 2.644793 2.084543 3.278591 4.004359 2.140856 1.089035 3.473886 3.637397 3.741769 4.291387 4.335672 5.588947 5.621490 2.766539 6.130782 4.155189 1.775916 0.000000 5.426919 6.582958 2.090891 3.159626 4.901334 5.809039 5.902945 2.943701 4.333760 3.227741 1.091904 2.195687 4.378798 3.088205 5.186166 4.140994 4.976336 5.066227 6.296428 5.101543 4.538473 0.000000 5.930129 8.121754 2.055362 3.022117 4.935754 6.113522 6.130670 3.116727 4.140281 4.112710 1.089367 2.208526 5.292261 4.341025 6.376189 5.601606 4.967102 6.485593 6.676794 4.960041 3.902813 1.786603 0.000000 4.717053 8.008597 3.164484 2.054433 5.511427 6.473262 7.274141 3.163971 4.266900 4.049346 2.213097 1.088250 4.680554 4.850313 5.838811 5.980281 6.092607 6.386061 7.405382 4.599902 4.198451 2.927849 2.410296 0.000000 3.875732 6.331997 3.033427 2.084348 5.229070 5.924022 6.843911 2.775704 4.213495 2.936537 2.193696 1.092959 3.417955 3.605212 4.347667 4.502541 5.867015 4.798149 6.808459 4.505178 4.576575 2.359540 3.016180 1.786481 0.000000 4.910774 4.865762 2.324593 3.841499 3.411077 3.908849 3.806783 2.690175 3.626581 2.138224 2.982856 3.827255 3.368627 1.081330 3.858027 2.136585 3.338488 3.366361 4.072463 4.401433 4.256515 2.645575 3.817902 4.863959 3.864702 0.000000 2.789393 2.860391 5.838665 5.087068 5.447900 4.867670 6.560388 4.745280 5.295029 3.418670 6.229817 5.632822 2.153082 3.858002 1.081286 3.403568 6.406355 2.154007 5.639887 4.947929 6.340933 6.151983 7.302532 6.510634 5.039121 4.939279 0.000000 5.625128 2.879433 4.719887 5.702478 5.086499 4.936099 4.998462 4.683898 5.535944 3.419360 5.147297 5.665420 3.863144 2.153356 3.404540 1.082007 5.106747 2.154402 4.861337 6.016753 6.392107 4.532755 6.071282 6.734081 5.274368 2.467724 4.299289 0.000000 6.082722 7.690715 2.853615 4.545652 2.130832 3.237592 2.152816 3.371217 2.841740 4.099249 4.200051 5.134834 5.271644 4.065698 6.201453 5.196311 1.077791 6.149182 3.157264 3.823115 2.735453 4.657623 4.383479 5.828323 5.829575 3.482200 7.150134 5.550226 0.000000 5.882121 5.981188 5.656931 6.478707 3.135255 2.099019 2.154189 5.196173 4.477402 4.757620 7.001798 7.418429 5.033764 4.606459 5.204346 4.781038 3.141759 5.073046 1.078707 4.652568 5.188584 7.179403 7.685575 8.359394 7.639559 4.797418 5.786269 5.098743 4.170052 0.000000 C12H11Cl2N3O2 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 0 289.0532999999998 AuxInfo=1/0/N:16,14,11,12,15,9,19,17,18,10,13,8,2,1,7,6,5,3,4/E:(3,4)(18,19)/CRV:1.3,2.3,5.3,7.3,8.3,9.3,10.3,11.3,15.2,16.2/rA:30ClClOONN2N2CCC3CCC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s5;;s3s4;s5s8;s8;s3;s4s11;s1s10;s10;s13;s14;s5s7;s2s15s16;s6s7;s9;s9;s11;s11;s12;s12;s14;s15;s16;s17;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3860112 0.2725902 0.2208097 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= 856 RedAO= T EigKep= 1.04D-06 NBF= 856 NBsUse= 853 1.00D-06 EigRej= 7.84D-07 NBFU= 853 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= 964 961 961 961 964 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1699.27894314832 -1699.33919825956 -0.060255111238 -1699.33912126388 0.000076995679 -1699.33964831226 -0.000527048377 -1699.33968402616 -0.000035713908 -1699.33968817362 -0.000004147451 -1699.33968875660 -0.000000582984 -1699.33968879599 -0.000000039393 -1699.33968880112 -0.000000005124 -1699.33968880140 -0.000000000281 -1699.33968880137 0.000000000032 -1699.33968880140 -0.000000000035 -1699.33968880151 -0.000000000106 -1699.33968880 13 1.693669200297e+03 -7.509836642336e+03 2.363781323044e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3772967578 LenY= 3772025708 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. PT26120.800S Sun Jul 4 12:56:44 2021 GINC-BELVIS22 PAULAPLA 04-Jul-2021 0 Single Point azaconazole CONF1water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1699.3396888 RMSD=2.352e-09 Dipole=-1.4095204,-1.5473421,-1.4838652 Quadrupole=5.2121666,-8.151009,2.9388424,3.802883,4.2532493,5.5990425 PG=C01 [X(C12H11Cl2N3O2)] 0 0.0312215015 -1.7656894868 2.2213956983 0 4.3981300412 -0.537273815 -0.6756052723 0 -2.2476669606 -0.0951050464 -1.3938228776 0 -2.2642561689 -1.6699248999 0.204093931 0 -1.4913177597 1.8959091689 0.6740369466 0 -0.369815555 2.259028568 1.3591649846 0 -0.8241973155 3.7587008071 -0.2712722929 0 -1.6748413703 -0.4321095833 -0.1395154567 0 -2.134487809 0.6103868366 0.8904562913 0 -0.1420578765 -0.5149995097 -0.2509246192 0 -2.4718547895 -1.3334612454 -2.1092889583 0 -2.3305004754 -2.4195733419 -1.0271825979 0 0.6817608274 -1.073709879 0.7337944823 0 0.4868762667 0.0537979559 -1.362488718 0 2.0684334562 -1.0918920683 0.6114200306 0 1.8691310867 0.0576121905 -1.5123385649 0 -1.733166309 2.7931488323 -0.2979457653 0 2.6436397591 -0.5231179574 -0.5174053971 0 -0.0154108255 3.3802033356 0.7585864855 0 -1.8943647009 0.277228712 1.8963196695 0 -3.2130540568 0.7270288844 0.7951319931 0 -1.729673162 -1.4474510595 -2.9020234328 0 -3.4714823378 -1.2843437954 -2.5394661469 0 -3.1887997696 -3.085520077 -0.9629561591 0 -1.4146592677 -3.0021431032 -1.1552754237 0 -0.1264133515 0.509360356 -2.1277419593 0 2.6820073151 -1.5330589491 1.3847754637 0 2.3279648511 0.5052673707 -2.3840126577 0 -2.5671648455 2.7095430874 -0.9755078167 0 0.846846883 3.9457452971 1.0752626327