Gaussian 16 GINC-CIBELES2-318 PAULAPLA Optimization imibenconazole_trans CONF10 water EM64L-G16RevC.01 24-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 38 38 105 105 660 (5D, 7F) 6-311+G(d,p) 108 108 C1[X(C17H13Cl3N4S)] C1[X(C17H13Cl3N4S)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 398.6326999999998 0 1 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2568384/Gau-25041.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2568384/" chk=/home/paulapla/almacen/ADAMA/censo_results/imibenconazole_trans/water/CONF1 #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 imibenconazole_trans CONF10 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 35 35 35 32 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 31.9720718 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 3 4 4 5 5 5 6 6 7 8 8 9 9 9 10 10 10 12 12 13 13 14 14 15 15 16 16 17 17 18 19 20 20 22 22 23 23 25 19 21 24 10 11 7 9 18 11 15 25 18 25 11 26 27 12 28 29 13 14 16 30 17 31 19 20 21 32 21 33 34 22 23 35 24 36 24 37 38 1.7264 1.7335 1.7318 1.8196 1.7546 1.3362 1.4373 1.3351 1.2597 1.3851 1.3059 1.309 1.348 1.5136 1.0916 1.0897 1.4998 1.0883 1.0916 1.3901 1.3917 1.3867 1.0818 1.3859 1.083 1.3937 1.3945 1.3845 1.0813 1.3866 1.0814 1.0783 1.3844 1.3823 1.0824 1.3844 1.0811 1.3851 1.081 1.0784 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 10 7 7 9 11 5 18 5 5 5 11 11 26 4 4 4 12 12 28 4 4 6 10 10 13 12 12 16 12 12 17 6 6 19 13 13 21 14 14 21 5 5 8 1 1 15 15 15 23 2 2 16 19 19 24 20 20 24 3 3 22 7 7 8 4 5 5 5 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 11 9 18 18 15 25 25 11 26 27 26 27 27 12 28 29 28 29 29 6 9 9 13 14 14 16 30 30 17 31 31 19 20 20 21 32 32 21 33 33 8 34 34 15 22 22 23 35 35 16 17 17 24 36 36 24 37 37 22 23 23 8 38 38 100.8357 121.9703 109.8432 128.068 125.5203 102.2634 102.1261 114.0398 109.0754 108.2744 109.1669 109.4079 106.6123 112.8764 109.2906 103.8033 111.5071 111.4597 107.5062 119.6981 111.0061 129.2719 120.317 121.0294 118.6493 121.1607 119.8401 118.9957 121.0112 120.1679 118.8183 121.2172 120.4913 117.894 119.0114 120.1596 120.8247 119.1133 120.1861 120.7006 110.333 122.9981 126.6519 118.9056 119.3608 121.7273 121.3022 118.9908 119.7008 119.4873 119.4611 121.0516 118.7475 120.2294 121.0224 119.2383 119.9578 120.8035 119.1586 119.7704 121.0702 115.4289 121.4434 123.1228 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 11 11 11 10 10 9 18 7 7 7 18 18 18 7 7 9 9 15 15 11 11 5 5 25 25 18 18 5 5 26 26 27 27 4 4 28 28 29 29 10 10 14 14 10 10 13 13 12 12 30 30 12 12 31 31 6 6 20 20 6 6 19 19 13 13 32 32 14 14 33 33 1 1 15 15 15 15 35 35 19 19 36 36 20 20 37 37 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 10 10 10 11 11 7 7 9 9 9 9 9 9 18 18 18 18 11 11 15 15 25 25 18 18 25 25 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 12 28 29 6 9 25 25 11 26 27 11 26 27 8 34 8 34 4 9 19 20 8 38 5 34 7 38 4 6 4 6 4 6 13 14 13 14 13 14 16 30 16 30 17 31 17 31 21 32 21 32 21 33 21 33 1 22 1 22 23 35 23 35 2 17 2 17 2 16 2 16 24 36 24 36 24 37 24 37 3 23 3 23 3 22 3 22 57.1082 -67.5908 177.942 19.1718 -159.2101 176.3739 0.0328 -108.2852 129.3954 13.7523 67.342 -54.9775 -170.6205 -0.4925 -179.0851 -176.5495 4.858 -165.8863 12.1624 -116.7512 70.6386 0.44 179.6604 0.6973 179.226 -0.725 -179.9309 -157.8035 24.0121 -35.5343 146.2813 80.7846 -97.3998 -120.6369 58.5952 2.8441 -177.9238 122.9969 -57.771 178.9828 -0.32 -0.2674 -179.5702 -178.9007 0.5045 0.3439 179.7492 -0.1617 -179.4132 179.1469 -0.1046 0.0102 179.9846 -179.4029 0.5715 6.3925 -174.5196 179.1886 -1.7235 173.7898 -5.3009 0.9391 -178.1515 -179.3857 0.5287 -0.1394 179.7751 179.46 -0.4544 -0.5143 179.5712 -179.5489 0.1363 1.3673 -178.9476 0.1691 179.9439 179.2534 -0.9718 179.4949 -0.1983 -0.1877 -179.8809 179.7546 -0.5541 -0.0181 179.6731 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 685 A 660 A 1069 685 2820.4962362107 38 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= 660 RedAO= T EigKep= 1.08D-06 NBF= 660 NBsUse= 657 1.00D-06 EigRej= 8.85D-07 NBFU= 657 Berny optimization. local minimum Step number 22 out of a maximum of 201 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00167 0.00271 0.00562 0.00682 0.01315 0.01685 0.02084 0.02189 0.02214 0.02232 0.02239 0.02240 0.02258 0.02269 0.02271 0.02273 0.02279 0.02282 0.02290 0.02295 0.02308 0.02322 0.02350 0.02605 0.02638 0.02666 0.02978 0.04165 0.04779 0.05527 0.06495 0.06627 0.06737 0.07203 0.10477 0.11540 0.12149 0.13425 0.14539 0.15502 0.15963 0.15983 0.15999 0.16001 0.16003 0.16010 0.16014 0.16028 0.16819 0.21873 0.22061 0.22390 0.22634 0.23064 0.23375 0.23820 0.24042 0.24233 0.24616 0.24755 0.24980 0.24999 0.25080 0.25137 0.25940 0.26189 0.27732 0.28748 0.30294 0.31123 0.32243 0.32559 0.32708 0.34619 0.34642 0.34894 0.35013 0.35644 0.35729 0.35814 0.35831 0.35839 0.35866 0.35879 0.36207 0.36220 0.40051 0.42400 0.43220 0.43379 0.43513 0.44723 0.47070 0.47314 0.47369 0.47660 0.48043 0.48110 0.48262 0.48533 0.49426 0.53734 0.54522 0.56787 0.61247 0.63534 0.70159 0.82960 -4.22564339e-10 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 3.32344 3.34211 3.33562 3.50179 3.35425 2.57514 2.74985 2.54224 2.40094 2.64511 2.49401 2.50466 2.57755 2.88374 2.06304 2.06108 2.84627 2.05663 2.06462 2.63982 2.64344 2.63302 2.04680 2.63103 2.04895 2.64763 2.65034 2.62546 2.04549 2.63009 2.04578 2.03791 2.62751 2.62310 2.04735 2.62604 2.04375 2.62801 2.04504 2.03845 1.77145 2.12938 1.91295 2.24032 2.15382 1.79003 1.79331 1.98876 1.89795 1.87975 1.91373 1.90186 1.87853 1.97720 1.89732 1.79095 1.94625 1.95047 1.89398 2.09593 1.94585 2.24063 2.09575 2.11403 2.07299 2.11386 2.08910 2.08002 2.11184 2.09266 2.07855 2.12580 2.09511 2.05623 2.07191 2.10489 2.10620 2.07298 2.10542 2.10477 1.92416 2.14232 2.21670 2.08515 2.07180 2.12604 2.11882 2.06832 2.09604 2.08007 2.08056 2.12255 2.06703 2.10116 2.11499 2.07529 2.10058 2.10728 2.07532 2.08588 2.12198 2.00428 2.12494 2.15393 0.93115 -1.24278 3.03685 0.41234 -2.69027 3.10747 -0.00175 -2.01432 2.12853 0.09760 1.08838 -1.05196 -3.08289 -0.00456 -3.14153 -3.11114 0.03507 -2.86510 0.23022 -2.09333 1.16880 0.00757 3.14099 0.00850 -3.13796 -0.01027 3.13965 -2.63021 0.55440 -0.49854 2.68608 1.55342 -1.54515 -2.07660 1.03389 0.07055 -3.10214 2.19384 -0.97885 3.09799 -0.02137 -0.01323 -3.13259 -3.09462 0.02965 0.01627 3.14054 -0.00426 -3.12487 3.11521 -0.00540 -0.00173 3.13376 -3.12614 0.00934 0.09019 -3.07285 3.11382 -0.04922 3.05652 -0.08242 0.03074 -3.10820 -3.11710 0.01946 0.00349 3.14006 3.12005 -0.01652 -0.01544 3.13118 -3.13045 0.00955 0.03243 -3.11076 0.00359 3.13646 -3.14070 -0.00782 -3.14107 0.00392 0.00213 -3.13606 3.12346 -0.02156 -0.00939 3.12878 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 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0.00002 -0.00005 0.00009 0.00029 -0.00014 0.00006 0.00003 -0.00002 0.00009 0.00005 0.00057 0.00062 0.00012 0.00017 -0.00054 -0.00033 -0.00013 0.00008 0.00003 -0.00004 -0.00016 -0.00024 -0.00009 -0.00002 -0.00005 0.00002 -0.00003 0.00001 -0.00007 -0.00004 0.00000 0.00016 -0.00021 -0.00006 -0.00000 -0.00006 -0.00004 -0.00010 0.00004 0.00009 -0.00012 -0.00006 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -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 0.00002 0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00002 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 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 0.00000 -0.00000 0.00000 0.00000 -0.00010 -0.00011 -0.00012 0.00005 0.00007 0.00004 -0.00002 0.00004 0.00006 0.00005 0.00012 0.00014 0.00013 0.00002 0.00000 -0.00005 -0.00007 -0.00002 -0.00004 0.00011 0.00007 0.00002 0.00002 -0.00001 0.00001 -0.00000 -0.00000 0.00005 0.00007 0.00003 0.00005 0.00003 0.00005 -0.00003 -0.00003 -0.00000 -0.00000 -0.00002 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00004 -0.00006 -0.00001 -0.00003 0.00005 0.00004 0.00002 0.00000 0.00002 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00002 0.00000 -0.00001 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00001 -0.00000 3.32342 3.34210 3.33561 3.50177 3.35426 2.57514 2.74985 2.54224 2.40094 2.64511 2.49401 2.50466 2.57755 2.88374 2.06304 2.06108 2.84627 2.05663 2.06462 2.63982 2.64344 2.63301 2.04680 2.63103 2.04895 2.64762 2.65034 2.62546 2.04549 2.63008 2.04578 2.03791 2.62751 2.62310 2.04735 2.62604 2.04375 2.62801 2.04504 2.03845 1.77146 2.12939 1.91295 2.24031 2.15380 1.79003 1.79331 1.98876 1.89794 1.87976 1.91372 1.90186 1.87853 1.97721 1.89735 1.79094 1.94624 1.95046 1.89397 2.09592 1.94585 2.24063 2.09575 2.11403 2.07299 2.11385 2.08910 2.08003 2.11184 2.09266 2.07855 2.12581 2.09510 2.05623 2.07191 2.10489 2.10619 2.07298 2.10541 2.10477 1.92415 2.14232 2.21670 2.08515 2.07181 2.12604 2.11882 2.06832 2.09604 2.08007 2.08056 2.12255 2.06703 2.10117 2.11499 2.07529 2.10058 2.10728 2.07532 2.08588 2.12198 2.00428 2.12494 2.15393 0.93104 -1.24289 3.03674 0.41239 -2.69021 3.10752 -0.00177 -2.01428 2.12859 0.09765 1.08850 -1.05181 -3.08275 -0.00453 -3.14153 -3.11119 0.03500 -2.86513 0.23018 -2.09322 1.16887 0.00759 3.14100 0.00849 -3.13795 -0.01027 3.13965 -2.63016 0.55448 -0.49851 2.68613 1.55345 -1.54509 -2.07663 1.03386 0.07055 -3.10214 2.19382 -0.97887 3.09799 -0.02138 -0.01323 -3.13260 -3.09461 0.02966 0.01628 3.14055 -0.00428 -3.12488 3.11521 -0.00539 -0.00175 3.13374 -3.12615 0.00934 0.09015 -3.07291 3.11381 -0.04925 3.05658 -0.08238 0.03075 -3.10820 -3.11708 0.01948 0.00350 3.14006 3.12004 -0.01652 -0.01545 3.13118 -3.13045 0.00955 0.03244 -3.11074 0.00359 3.13645 -3.14068 -0.00782 -3.14106 0.00393 0.00213 -3.13606 3.12344 -0.02157 -0.00939 3.12878 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000003 0.000001 0.000596 0.000131 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.687814e-10 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 3 4 4 5 5 5 6 6 7 8 8 9 9 9 10 10 10 12 12 13 13 14 14 15 15 16 16 17 17 18 19 20 20 22 22 23 23 25 19 21 24 10 11 7 9 18 11 15 25 18 25 11 26 27 12 28 29 13 14 16 30 17 31 19 20 21 32 21 33 34 22 23 35 24 36 24 37 38 1.7587 1.7686 1.7651 1.8531 1.775 1.3627 1.4552 1.3453 1.2705 1.3997 1.3198 1.3254 1.364 1.526 1.0917 1.0907 1.5062 1.0883 1.0925 1.3969 1.3988 1.3933 1.0831 1.3923 1.0843 1.4011 1.4025 1.3893 1.0824 1.3918 1.0826 1.0784 1.3904 1.3881 1.0834 1.3896 1.0815 1.3907 1.0822 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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 10 7 7 9 11 5 18 5 5 5 11 11 26 4 4 4 12 12 28 4 4 6 10 10 13 12 12 16 12 12 17 6 6 19 13 13 21 14 14 21 5 5 8 1 1 15 15 15 23 2 2 16 19 19 24 20 20 24 3 3 22 7 7 8 4 5 5 5 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 11 9 18 18 15 25 25 11 26 27 26 27 27 12 28 29 28 29 29 6 9 9 13 14 14 16 30 30 17 31 31 19 20 20 21 32 32 21 33 33 8 34 34 15 22 22 23 35 35 16 17 17 24 36 36 24 37 37 22 23 23 8 38 38 101.4964 122.0047 109.6039 128.3608 123.4049 102.561 102.749 113.9474 108.7446 107.7017 109.6487 108.9685 107.6316 113.2853 108.7087 102.6137 111.5118 111.7536 108.5168 120.0877 111.489 128.3786 120.0777 121.1252 118.7737 121.115 119.6963 119.1766 120.9997 119.9005 119.0924 121.7995 120.0409 117.8132 118.7116 120.6011 120.6762 118.7731 120.6315 120.5945 110.246 122.7459 127.0075 119.4703 118.7054 121.8132 121.3995 118.5061 120.0943 119.1791 119.2071 121.6132 118.4321 120.3879 121.18 118.9054 120.3545 120.7381 118.9073 119.512 121.5804 114.837 121.75 123.4112 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 11 11 11 10 10 9 18 7 7 7 18 18 18 7 7 9 9 15 15 11 11 5 5 25 25 18 18 5 5 26 26 27 27 4 4 28 28 29 29 10 10 14 14 10 10 13 13 12 12 30 30 12 12 31 31 6 6 20 20 6 6 19 19 13 13 32 32 14 14 33 33 1 1 15 15 15 15 35 35 19 19 36 36 20 20 37 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 10 10 10 11 11 7 7 9 9 9 9 9 9 18 18 18 18 11 11 15 15 25 25 18 18 25 25 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 12 28 29 6 9 25 25 11 26 27 11 26 27 8 34 8 34 4 9 19 20 8 38 5 34 7 38 4 6 4 6 4 6 13 14 13 14 13 14 16 30 16 30 17 31 17 31 21 32 21 32 21 33 21 33 1 22 1 22 23 35 23 35 2 17 2 17 2 16 2 16 24 36 24 36 24 37 24 37 3 23 3 23 3 22 3 53.3508 -71.206 173.999 23.6253 -154.1413 178.045 -0.1002 -115.4118 121.9559 5.5921 62.3597 -60.2726 -176.6364 -0.2611 -179.9964 -178.2552 2.0095 -164.1584 13.1905 -119.9392 66.9673 0.4338 179.9653 0.487 -179.7918 -0.5883 179.8889 -150.7002 31.765 -28.5642 153.901 89.0045 -88.5303 -118.9806 59.2375 4.0422 -177.7396 125.6978 -56.084 177.5018 -1.2244 -0.758 -179.4842 -177.3088 1.699 0.9321 179.9399 -0.2442 -179.042 178.4886 -0.3093 -0.0992 179.551 -179.1149 0.5353 5.1675 -176.0613 178.4086 -2.8202 175.1259 -4.7222 1.7611 -178.087 -178.5969 1.1152 0.2 179.9121 178.7658 -0.9463 -0.8845 179.4034 -179.3615 0.547 1.8581 -178.2334 0.2054 179.706 -179.9489 -0.4482 -179.9702 0.2248 0.122 -179.683 178.9608 -1.2353 -0.5378 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0545741235 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 0 0 0 0 0 0 0 0 398.6326999999998 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.418593 0.000000 5.373938 7.419934 0.000000 5.047453 6.909329 8.416528 0.000000 3.992714 7.821771 5.993415 3.978646 0.000000 2.967861 6.138011 5.895844 2.618269 2.953800 0.000000 4.646882 7.588211 5.249271 5.012761 1.336177 3.691886 0.000000 3.769101 9.316121 5.434880 5.852923 2.170365 4.333930 2.243730 0.000000 4.472171 7.223608 6.867923 2.696941 1.437280 2.508287 2.425867 3.566729 0.000000 5.249366 6.010638 8.418894 1.819550 5.230012 2.845940 6.099415 6.953464 4.108203 0.000000 3.794955 6.550288 6.761646 1.754585 2.475713 1.259670 3.435673 4.295435 1.513588 2.754939 0.000000 5.640924 4.511102 7.777441 2.771607 5.409246 2.973925 5.982213 7.176347 4.368933 1.499779 3.123945 0.000000 5.293578 3.984683 6.934915 3.842172 5.745756 3.050739 6.159216 7.234128 4.990508 2.507331 3.692936 1.390148 0.000000 6.743607 3.985941 8.294482 3.271349 5.756751 3.870996 6.172803 7.707464 4.608821 2.517514 3.720443 1.391667 2.392561 0.000000 2.692382 6.012169 4.515170 3.941172 2.883505 1.385082 3.172089 3.792143 3.032612 4.104317 2.352145 3.882607 3.560492 4.653726 0.000000 6.136378 2.699034 6.637864 4.977419 6.368009 3.979598 6.509199 7.803438 5.727684 3.789919 4.639232 2.418801 1.386746 2.775158 4.100874 0.000000 7.431641 2.700386 8.056972 4.545585 6.375764 4.641384 6.519921 8.245637 5.393226 3.795095 4.659086 2.417638 2.772406 1.385936 5.084387 2.412448 0.000000 3.401785 8.862135 6.078109 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2.635297 3.391405 5.011041 3.378846 4.359423 3.029286 3.505011 3.283689 3.649500 2.139925 3.227051 3.599144 4.588593 3.369765 1.082426 3.378530 3.857184 2.136596 3.369321 4.309224 4.438015 3.085775 4.664377 5.340906 3.746515 4.312332 3.661236 4.241054 5.237678 0.000000 2.833217 8.299085 2.846257 7.108159 4.945700 4.561379 4.810499 4.084839 5.849711 7.194463 5.516622 7.040399 6.324288 7.926069 3.402328 6.599452 8.157339 4.532110 2.142969 3.855922 7.531515 1.081089 3.394193 2.151246 4.252584 6.675783 6.392478 6.702833 8.259632 5.803610 8.634956 6.332511 9.005439 4.950267 4.938253 0.000000 5.572508 4.966805 2.856970 6.665746 4.877326 4.547813 4.098031 5.402522 5.279890 6.654585 5.184932 5.731391 5.091954 5.897147 3.396001 4.592304 5.476507 5.573637 3.846111 2.138108 4.803273 3.392501 1.080962 2.149546 4.469931 6.364075 5.029362 6.761433 7.669121 5.326956 6.649992 4.457312 5.981848 6.425521 2.458446 4.290749 0.000000 5.186524 8.836011 4.484229 6.962100 3.096122 5.254236 2.082677 2.137450 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3.411056 2.156046 3.872926 4.338172 1.082429 3.407818 7.674434 5.086251 3.879412 2.153228 5.454481 4.315388 5.095731 7.874649 7.279190 6.161868 4.680733 5.388990 2.472421 4.957117 0.000000 8.374014 2.871771 8.465262 5.254101 6.869516 5.512183 7.014085 8.884108 5.776660 4.684251 5.348171 3.411440 3.871154 2.155546 5.834894 3.407010 1.082583 8.063702 7.171568 5.074201 2.154706 7.794050 5.889318 7.216803 8.250989 6.299603 5.043901 5.546528 4.920876 4.954167 2.471128 4.299553 0.000000 3.367092 9.331933 7.048431 4.296446 2.131265 3.523546 3.239070 2.154153 2.841585 5.636745 3.194048 6.266088 6.596611 6.908466 3.785245 7.476072 7.751587 1.078414 3.776098 4.822947 7.988278 4.751788 5.635945 5.582108 3.159242 2.905884 3.853844 5.518983 6.431603 6.413804 6.982237 7.948402 8.411305 0.000000 4.876596 4.186429 4.879328 4.243216 3.644519 2.634611 3.575827 5.227292 3.253732 4.319902 2.963527 3.443294 3.279470 3.512981 2.142696 3.189859 3.427620 4.687509 3.379665 1.083411 3.244913 3.873029 2.146792 3.379585 4.583100 4.277948 2.812655 4.679741 5.274442 3.802860 4.164207 3.670255 4.040297 5.263004 0.000000 2.848237 8.085273 2.870565 7.183014 4.942966 4.595351 4.730975 4.252579 5.831636 7.347757 5.547403 7.116891 6.401998 7.918185 3.416085 6.568715 8.062823 4.669637 2.150412 3.871172 7.413646 1.081508 3.409260 2.157999 4.270645 6.747596 6.207521 6.938597 8.430281 5.971320 8.629423 6.298738 8.860864 5.142086 4.954514 0.000000 5.620873 4.676787 2.877861 6.642477 4.904411 4.573367 4.189720 5.695577 5.151192 6.667660 5.148086 5.699784 5.119363 5.756800 3.412731 4.544500 5.254993 5.730036 3.862355 2.148524 4.610740 3.406759 1.082188 2.154893 4.751181 6.217857 4.705703 6.851258 7.656759 5.448747 6.489659 4.462434 5.686019 6.543634 2.478231 4.303722 0.000000 5.167816 9.024038 4.667799 7.065913 3.133606 5.405203 2.098497 2.155087 4.483844 8.138453 5.407425 8.001683 7.968713 8.240376 4.530521 8.162799 8.426667 3.142375 4.315011 4.534241 8.371671 4.068623 4.320245 4.061857 1.078703 5.090027 4.609969 8.224557 9.106917 8.033020 8.515365 8.378008 8.838886 4.172071 5.137190 4.376225 4.789579 0.000000 C17H13Cl3N4S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 398.6326999999998 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2035207 0.1402375 0.1027798 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= 678 677 677 677 678 MxSgAt= 38 MxSgA2= 38. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2741.6383948832 38 38 38 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 -0.0495186737 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 685 A 660 A 660 1069 685 105 105 2816.1833093598 38 38 38 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 -0.0556440862 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 685 A 660 A 660 1069 685 105 105 2815.2940639011 38 38 38 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 -0.0546130544 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 685 A 660 A 660 1069 685 105 105 2778.4601406001 38 38 38 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 -0.0541438330 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 685 A 660 A 660 1069 685 105 105 2781.7953767721 38 38 38 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 -0.0532182203 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 685 A 660 A 660 1069 685 105 105 2789.6295461430 38 38 38 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 -0.0536283494 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 685 A 660 A 660 1069 685 105 105 2796.3717712711 38 38 38 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 -0.0542183645 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 685 A 660 A 660 1069 685 105 105 2788.3007560599 38 38 38 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 -0.0534812000 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 685 A 660 A 660 1069 685 105 105 2791.9209789791 38 38 38 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 -0.0537294184 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 685 A 660 A 660 1069 685 105 105 2793.2040534744 38 38 38 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 -0.0537981027 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 685 A 660 A 660 1069 685 105 105 2794.2996235915 38 38 38 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 -0.0538498744 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 685 A 660 A 660 1069 685 105 105 2795.0633921808 38 38 38 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 -0.0538883843 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 685 A 660 A 660 1069 685 105 105 2795.7786411667 38 38 38 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 -0.0539322623 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 685 A 660 A 660 1069 685 105 105 2797.0657370608 38 38 38 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 -0.0539906725 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 685 A 660 A 660 1069 685 105 105 2798.3608908396 38 38 38 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 -0.0540565214 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 685 A 660 A 660 1069 685 105 105 2798.2133381183 38 38 38 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 -0.0540475352 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 685 A 660 A 660 1069 685 105 105 2797.5071304923 38 38 38 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 -0.0540124504 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 685 A 660 A 660 1069 685 105 105 2798.2554731745 38 38 38 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 -0.0540456189 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 685 A 660 A 660 1069 685 105 105 2798.3441589072 38 38 38 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 -0.0540519229 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 685 A 660 A 660 1069 685 105 105 2797.6915364979 38 38 38 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 -0.0540211008 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 685 A 660 A 660 1069 685 105 105 2798.3121448905 38 38 38 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 -0.0540500191 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= 660 RedAO= T EigKep= 1.21D-06 NBF= 660 NBsUse= 657 1.00D-06 EigRej= 9.56D-07 NBFU= 657 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= 678 678 678 678 678 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -2653.19843456478 -2653.41396866678 -0.215534102003 -2653.73930114294 -0.325332476157 -2653.76687757799 -0.027576435046 -2653.79224093300 -0.025363355008 -2653.79286376656 -0.000622833564 -2653.79299048670 -0.000126720137 -2653.79299790780 -0.000007421106 -2653.79299871483 -0.000000807030 -2653.79299890677 -0.000000191934 -2653.79299891570 -0.000000008930 -2653.79299891742 -0.000000001723 -2653.79299891749 -0.000000000072 -2653.79299891720 0.000000000294 -2653.79299891741 -0.000000000216 -2653.79299891774 -0.000000000325 -2653.79299892 16 2.647036057052e+03 -1.190262847706e+04 3.781352699416e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830198572 LenY= 2829728662 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. -1.88242696e+00 -2.24579598e+00 -2.16298089e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 17 17 17 16 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.004807938 0.008911772 -0.011513280 -0.003387713 -0.013362611 0.006447767 0.008222012 -0.012383205 0.001704504 -0.002076607 0.012828652 0.001977104 -0.006874734 0.008956196 -0.003360898 -0.001803826 -0.002821430 -0.007838609 -0.006033691 -0.010361856 0.014157484 0.014601673 -0.001462284 -0.004771093 -0.005523329 0.004621691 0.004068680 -0.004445354 -0.000877437 -0.006303171 0.000193885 0.004260027 0.004723931 -0.001379964 0.001088354 -0.002013439 0.001562868 -0.000492235 -0.004683725 -0.001838334 0.003361708 0.002789321 -0.000039380 -0.001671416 0.001229995 0.001505078 -0.003707485 -0.003310160 -0.002529116 0.000988785 0.004516251 -0.001597709 0.013876360 -0.009747747 -0.000722009 -0.005326401 0.003443357 -0.004682847 -0.001982770 0.003333614 0.002000446 0.006736638 -0.003068631 0.004124595 -0.001176237 -0.003374393 -0.002688393 -0.002712187 0.003803652 -0.003810741 0.006325742 -0.000844867 0.012558572 -0.012471889 0.007116491 0.000700634 0.000846670 -0.000357833 -0.000230575 -0.001425968 0.000325820 0.000878710 -0.000368338 -0.000129212 -0.000712391 0.000858276 0.000758246 0.000624873 0.000326869 -0.000701841 -0.000116819 0.001019688 0.000059939 0.000034717 -0.001225870 -0.000008941 -0.000498004 -0.000599574 0.000942216 -0.001259982 -0.000090180 -0.000121164 -0.000410098 0.001117552 0.000185389 0.000509863 -0.000029382 -0.000158807 0.000075552 -0.001060278 0.000630685 0.000260202 -0.000515948 0.000093365 0.014601673 0.005009402 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2653.79780709786 -2653.79807618148 -0.000269083619 -2653.79807616741 0.000000014067 -2653.79807879785 -0.000002630439 -2653.79807893067 -0.000000132823 -2653.79807896511 -0.000000034433 -2653.79807896751 -0.000000002400 -2653.79807896761 -0.000000000100 -2653.79807896807 -0.000000000458 -2653.79807896802 0.000000000044 -2653.79807896776 0.000000000263 -2653.79807897 11 2.646222282995e+03 -1.185751276540e+04 3.759228727605e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830198572 LenY= 2829728662 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) PT265770.300S Sat Jul 24 20:43:07 2021 -2.11954819e+00 -2.18647673e+00 -3.33103401e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -2653.798079 2.832E-9 2.934E-6 -10.1142364,5.1292849,4.9849515,-9.9936248,0.6121964,3.1602385 C01 [X(C17H13Cl3N4S1)] -2.2662091 2.0456285 0.2526332 0.000002070 -0.000004886 0.000004421 -0.000000497 0.000003251 -0.000001678 -0.000000681 0.000001254 0.000009078 -0.000001541 -0.000001684 -0.000007301 -0.000000899 -0.000001714 0.000000794 0.000000310 -0.000001088 0.000000716 -0.000005747 0.000003059 0.000001787 -0.000000280 -0.000000418 0.000003736 -0.000001054 0.000000876 0.000001502 0.000004677 0.000000465 -0.000004039 0.000002092 -0.000000720 -0.000003120 0.000000678 -0.000002056 -0.000004102 0.000002457 -0.000002503 -0.000001784 -0.000000445 0.000000626 -0.000005443 0.000000980 -0.000000709 0.000000756 0.000000853 0.000000675 -0.000002215 -0.000000552 0.000001733 -0.000005049 -0.000001280 0.000004165 0.000000926 0.000002112 -0.000000538 0.000001678 -0.000000524 -0.000000528 0.000002354 -0.000001414 -0.000001745 -0.000000640 0.000000332 -0.000001514 0.000006985 -0.000000384 0.000001891 0.000003601 0.000000895 -0.000000822 0.000005731 0.000001659 0.000002053 0.000004564 -0.000001470 0.000001630 -0.000004427 -0.000002651 0.000002737 -0.000001659 0.000001993 -0.000003577 -0.000005001 0.000001106 -0.000001381 -0.000007339 0.000002628 -0.000002784 -0.000001794 -0.000001485 0.000001162 -0.000006416 0.000001460 -0.000001661 0.000000158 -0.000002444 0.000002850 -0.000004447 0.000000208 -0.000000952 0.000000115 -0.000000917 0.000001321 0.000000174 0.000002583 -0.000002330 0.000006940 -0.000001832 0.000001548 0.000004766 -0.000002995 0.000002314 0.000005672 398.6326999999998 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-CIBELES2-318 PAULAPLA Optimization imibenconazole_trans CONF10 water EM64L-G16RevC.01 108 C1[X(C17H13Cl3N4S)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 398.6326999999998 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization imibenconazole_trans CONF10 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 35 35 35 32 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 31.9720718 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 14.2400000 13.6000000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/paulapla/almacen/ADAMA/censo_results/imibenconazole_trans/water/CONF10/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 3 4 4 5 5 5 6 6 7 8 8 9 9 9 10 10 10 12 12 13 13 14 14 15 15 16 16 17 17 18 19 20 20 22 22 23 23 25 19 21 24 10 11 7 9 18 11 15 25 18 25 11 26 27 12 28 29 13 14 16 30 17 31 19 20 21 32 21 33 34 22 23 35 24 36 24 37 38 1.7587 1.7686 1.7651 1.8531 1.775 1.3627 1.4552 1.3453 1.2705 1.3997 1.3198 1.3254 1.364 1.526 1.0917 1.0907 1.5062 1.0883 1.0925 1.3969 1.3988 1.3933 1.0831 1.3923 1.0843 1.4011 1.4025 1.3893 1.0824 1.3918 1.0826 1.0784 1.3904 1.3881 1.0834 1.3896 1.0815 1.3907 1.0822 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|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 10 7 7 9 11 5 18 5 5 5 11 11 26 4 4 4 12 12 28 4 4 6 10 10 13 12 12 16 12 12 17 6 6 19 13 13 21 14 14 21 5 5 8 1 1 15 15 15 23 2 2 16 19 19 24 20 20 24 3 3 22 7 7 8 4 5 5 5 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 11 9 18 18 15 25 25 11 26 27 26 27 27 12 28 29 28 29 29 6 9 9 13 14 14 16 30 30 17 31 31 19 20 20 21 32 32 21 33 33 8 34 34 15 22 22 23 35 35 16 17 17 24 36 36 24 37 37 22 23 23 8 38 38 101.4964 122.0047 109.6039 128.3608 123.4049 102.561 102.749 113.9474 108.7446 107.7017 109.6487 108.9685 107.6316 113.2853 108.7087 102.6137 111.5118 111.7536 108.5168 120.0877 111.489 128.3786 120.0777 121.1252 118.7737 121.115 119.6963 119.1766 120.9997 119.9005 119.0924 121.7995 120.0409 117.8132 118.7116 120.6011 120.6762 118.7731 120.6315 120.5945 110.246 122.7459 127.0075 119.4703 118.7054 121.8132 121.3995 118.5061 120.0943 119.1791 119.2071 121.6132 118.4321 120.3879 121.18 118.9054 120.3545 120.7381 118.9073 119.512 121.5804 114.837 121.75 123.4112 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 11 11 11 10 10 9 18 7 7 7 18 18 18 7 7 9 9 15 15 11 11 5 5 25 25 18 18 5 5 26 26 27 27 4 4 28 28 29 29 10 10 14 14 10 10 13 13 12 12 30 30 12 12 31 31 6 6 20 20 6 6 19 19 13 13 32 32 14 14 33 33 1 1 15 15 15 15 35 35 19 19 36 36 20 20 37 37 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 10 10 10 11 11 7 7 9 9 9 9 9 9 18 18 18 18 11 11 15 15 25 25 18 18 25 25 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 12 28 29 6 9 25 25 11 26 27 11 26 27 8 34 8 34 4 9 19 20 8 38 5 34 7 38 4 6 4 6 4 6 13 14 13 14 13 14 16 30 16 30 17 31 17 31 21 32 21 32 21 33 21 33 1 22 1 22 23 35 23 35 2 17 2 17 2 16 2 16 24 36 24 36 24 37 24 37 3 23 3 23 3 22 3 22 53.3508 -71.206 173.999 23.6253 -154.1413 178.045 -0.1002 -115.4118 121.9559 5.5921 62.3597 -60.2726 -176.6364 -0.2611 -179.9964 -178.2552 2.0095 -164.1584 13.1905 -119.9392 66.9673 0.4338 179.9653 0.487 -179.7918 -0.5883 179.8889 -150.7002 31.765 -28.5642 153.901 89.0045 -88.5303 -118.9806 59.2375 4.0422 -177.7396 125.6978 -56.084 177.5018 -1.2244 -0.758 -179.4842 -177.3088 1.699 0.9321 179.9399 -0.2442 -179.042 178.4886 -0.3093 -0.0992 179.551 -179.1149 0.5353 5.1675 -176.0613 178.4086 -2.8202 175.1259 -4.7222 1.7611 -178.087 -178.5969 1.1152 0.2 179.9121 178.7658 -0.9463 -0.8845 179.4034 -179.3615 0.547 1.8581 -178.2334 0.2054 179.706 -179.9489 -0.4482 -179.9702 0.2248 0.122 -179.683 178.9608 -1.2353 -0.5378 179.266 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00175 0.00292 0.00511 0.00667 0.00889 0.01556 0.01646 0.01711 0.01726 0.01750 0.01781 0.01832 0.02039 0.02217 0.02243 0.02437 0.02468 0.02548 0.02598 0.02617 0.02720 0.02847 0.02866 0.02893 0.02937 0.03172 0.03658 0.04052 0.04810 0.05017 0.05075 0.05830 0.07068 0.07259 0.09061 0.09081 0.10539 0.11122 0.11196 0.11263 0.11491 0.11751 0.11834 0.11924 0.12272 0.12414 0.12595 0.13194 0.14675 0.15086 0.15341 0.15513 0.16364 0.17313 0.17950 0.18240 0.18584 0.18937 0.19265 0.19444 0.19972 0.20504 0.21177 0.21635 0.22574 0.23217 0.24753 0.24943 0.25007 0.25231 0.25386 0.27476 0.29336 0.31437 0.31773 0.32377 0.33724 0.33797 0.34616 0.34735 0.35692 0.35745 0.35991 0.36093 0.36203 0.36226 0.36410 0.36730 0.37147 0.37258 0.37533 0.39984 0.41127 0.41725 0.42028 0.42445 0.44371 0.46174 0.46224 0.46362 0.46724 0.49115 0.50382 0.50772 0.55137 0.56098 0.63586 0.89133 Angle between quadratic step and forces= 69.17 degrees. 1 2 0.00020034 0.00000002 0.00000001 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 3.32344 3.34211 3.33562 3.50179 3.35425 2.57514 2.74985 2.54224 2.40094 2.64511 2.49401 2.50466 2.57755 2.88374 2.06304 2.06108 2.84627 2.05663 2.06462 2.63982 2.64344 2.63302 2.04680 2.63103 2.04895 2.64763 2.65034 2.62546 2.04549 2.63009 2.04578 2.03791 2.62751 2.62310 2.04735 2.62604 2.04375 2.62801 2.04504 2.03845 1.77145 2.12938 1.91295 2.24032 2.15382 1.79003 1.79331 1.98876 1.89795 1.87975 1.91373 1.90186 1.87853 1.97720 1.89732 1.79095 1.94625 1.95047 1.89398 2.09593 1.94585 2.24063 2.09575 2.11403 2.07299 2.11386 2.08910 2.08002 2.11184 2.09266 2.07855 2.12580 2.09511 2.05623 2.07191 2.10489 2.10620 2.07298 2.10542 2.10477 1.92416 2.14232 2.21670 2.08515 2.07180 2.12604 2.11882 2.06832 2.09604 2.08007 2.08056 2.12255 2.06703 2.10116 2.11499 2.07529 2.10058 2.10728 2.07532 2.08588 2.12198 2.00428 2.12494 2.15393 0.93115 -1.24278 3.03685 0.41234 -2.69027 3.10747 -0.00175 -2.01432 2.12853 0.09760 1.08838 -1.05196 -3.08289 -0.00456 -3.14153 -3.11114 0.03507 -2.86510 0.23022 -2.09333 1.16880 0.00757 3.14099 0.00850 -3.13796 -0.01027 3.13965 -2.63021 0.55440 -0.49854 2.68608 1.55342 -1.54515 -2.07660 1.03389 0.07055 -3.10214 2.19384 -0.97885 3.09799 -0.02137 -0.01323 -3.13259 -3.09462 0.02965 0.01627 3.14054 -0.00426 -3.12487 3.11521 -0.00540 -0.00173 3.13376 -3.12614 0.00934 0.09019 -3.07285 3.11382 -0.04922 3.05652 -0.08242 0.03074 -3.10820 -3.11710 0.01946 0.00349 3.14006 3.12005 -0.01652 -0.01544 3.13118 -3.13045 0.00955 0.03243 -3.11076 0.00359 3.13646 -3.14070 -0.00782 -3.14107 0.00392 0.00213 -3.13606 3.12346 -0.02156 -0.00939 3.12878 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 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-0.00002 -0.00003 0.00004 0.00003 0.00002 0.00001 0.00002 0.00001 0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00001 0.00001 0.00002 0.00002 0.00000 -0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 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 0.00001 0.00001 0.00001 -0.00001 -0.00002 -0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00014 -0.00015 -0.00015 0.00004 0.00006 0.00007 -0.00001 0.00005 0.00008 0.00007 0.00014 0.00017 0.00016 0.00001 -0.00001 -0.00007 -0.00009 -0.00000 -0.00002 0.00011 0.00008 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00000 0.00000 0.00002 -0.00002 -0.00001 -0.00002 -0.00000 -0.00009 -0.00010 -0.00007 -0.00007 -0.00009 -0.00010 -0.00001 -0.00001 0.00000 -0.00000 0.00002 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00004 -0.00005 -0.00002 -0.00003 0.00004 0.00003 0.00002 0.00001 0.00002 0.00001 0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00001 0.00001 0.00002 0.00002 0.00000 -0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00002 -0.00002 -0.00002 -0.00001 3.32343 3.34209 3.33561 3.50177 3.35426 2.57514 2.74985 2.54224 2.40094 2.64511 2.49402 2.50466 2.57755 2.88374 2.06304 2.06108 2.84627 2.05663 2.06462 2.63982 2.64344 2.63301 2.04680 2.63103 2.04895 2.64762 2.65034 2.62546 2.04549 2.63009 2.04579 2.03791 2.62751 2.62310 2.04735 2.62604 2.04375 2.62801 2.04504 2.03845 1.77146 2.12939 1.91295 2.24031 2.15381 1.79003 1.79331 1.98876 1.89794 1.87976 1.91371 1.90186 1.87853 1.97721 1.89735 1.79094 1.94623 1.95046 1.89397 2.09592 1.94585 2.24063 2.09574 2.11404 2.07299 2.11386 2.08909 2.08003 2.11184 2.09266 2.07855 2.12581 2.09510 2.05623 2.07191 2.10489 2.10619 2.07299 2.10541 2.10477 1.92415 2.14232 2.21670 2.08515 2.07181 2.12604 2.11882 2.06832 2.09605 2.08007 2.08056 2.12255 2.06703 2.10116 2.11499 2.07529 2.10058 2.10728 2.07533 2.08588 2.12198 2.00428 2.12494 2.15394 0.93100 -1.24293 3.03671 0.41238 -2.69021 3.10754 -0.00176 -2.01426 2.12861 0.09767 1.08852 -1.05179 -3.08273 -0.00454 -3.14154 -3.11121 0.03499 -2.86511 0.23019 -2.09323 1.16888 0.00757 3.14100 0.00849 -3.13795 -0.01026 3.13965 -2.63021 0.55442 -0.49856 2.68607 1.55340 -1.54515 -2.07670 1.03379 0.07048 -3.10222 2.19375 -0.97895 3.09799 -0.02138 -0.01323 -3.13259 -3.09461 0.02966 0.01628 3.14055 -0.00427 -3.12487 3.11520 -0.00539 -0.00174 3.13374 -3.12615 0.00934 0.09015 -3.07290 3.11379 -0.04925 3.05656 -0.08239 0.03076 -3.10819 -3.11708 0.01948 0.00350 3.14006 3.12004 -0.01652 -0.01545 3.13118 -3.13044 0.00956 0.03245 -3.11074 0.00359 3.13646 -3.14069 -0.00782 -3.14106 0.00393 0.00214 -3.13606 3.12343 -0.02158 -0.00940 3.12877 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000003 0.000001 0.001130 0.000200 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.560620e-10 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 3 4 4 5 5 5 6 6 7 8 8 9 9 9 10 10 10 12 12 13 13 14 14 15 15 16 16 17 17 18 19 20 20 22 22 23 23 25 19 21 24 10 11 7 9 18 11 15 25 18 25 11 26 27 12 28 29 13 14 16 30 17 31 19 20 21 32 21 33 34 22 23 35 24 36 24 37 38 1.7587 1.7686 1.7651 1.8531 1.775 1.3627 1.4552 1.3453 1.2705 1.3997 1.3198 1.3254 1.364 1.526 1.0917 1.0907 1.5062 1.0883 1.0925 1.3969 1.3988 1.3933 1.0831 1.3923 1.0843 1.4011 1.4025 1.3893 1.0824 1.3918 1.0826 1.0784 1.3904 1.3881 1.0834 1.3896 1.0815 1.3907 1.0822 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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 10 7 7 9 11 5 18 5 5 5 11 11 26 4 4 4 12 12 28 4 4 6 10 10 13 12 12 16 12 12 17 6 6 19 13 13 21 14 14 21 5 5 8 1 1 15 15 15 23 2 2 16 19 19 24 20 20 24 3 3 22 7 7 8 4 5 5 5 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 11 9 18 18 15 25 25 11 26 27 26 27 27 12 28 29 28 29 29 6 9 9 13 14 14 16 30 30 17 31 31 19 20 20 21 32 32 21 33 33 8 34 34 15 22 22 23 35 35 16 17 17 24 36 36 24 37 37 22 23 23 8 38 38 101.4964 122.0047 109.6039 128.3608 123.4049 102.561 102.749 113.9474 108.7446 107.7017 109.6487 108.9685 107.6316 113.2853 108.7087 102.6137 111.5118 111.7536 108.5168 120.0877 111.489 128.3786 120.0777 121.1252 118.7737 121.115 119.6963 119.1766 120.9997 119.9005 119.0924 121.7995 120.0409 117.8132 118.7116 120.6011 120.6762 118.7731 120.6315 120.5945 110.246 122.7459 127.0075 119.4703 118.7054 121.8132 121.3995 118.5061 120.0943 119.1791 119.2071 121.6132 118.4321 120.3879 121.18 118.9054 120.3545 120.7381 118.9073 119.512 121.5804 114.837 121.75 123.4112 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 11 11 11 10 10 9 18 7 7 7 18 18 18 7 7 9 9 15 15 11 11 5 5 25 25 18 18 5 5 26 26 27 27 4 4 28 28 29 29 10 10 14 14 10 10 13 13 12 12 30 30 12 12 31 31 6 6 20 20 6 6 19 19 13 13 32 32 14 14 33 33 1 1 15 15 15 15 35 35 19 19 36 36 20 20 37 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 10 10 10 11 11 7 7 9 9 9 9 9 9 18 18 18 18 11 11 15 15 25 25 18 18 25 25 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 12 28 29 6 9 25 25 11 26 27 11 26 27 8 34 8 34 4 9 19 20 8 38 5 34 7 38 4 6 4 6 4 6 13 14 13 14 13 14 16 30 16 30 17 31 17 31 21 32 21 32 21 33 21 33 1 22 1 22 23 35 23 35 2 17 2 17 2 16 2 16 24 36 24 36 24 37 24 37 3 23 3 23 3 22 3 53.3508 -71.206 173.999 23.6253 -154.1413 178.045 -0.1002 -115.4118 121.9559 5.5921 62.3597 -60.2726 -176.6364 -0.2611 -179.9964 -178.2552 2.0095 -164.1584 13.1905 -119.9392 66.9673 0.4338 179.9653 0.487 -179.7918 -0.5883 179.8889 -150.7002 31.765 -28.5642 153.901 89.0045 -88.5303 -118.9806 59.2375 4.0422 -177.7396 125.6978 -56.084 177.5018 -1.2244 -0.758 -179.4842 -177.3088 1.699 0.9321 179.9399 -0.2442 -179.042 178.4886 -0.3093 -0.0992 179.551 -179.1149 0.5353 5.1675 -176.0613 178.4086 -2.8202 175.1259 -4.7222 1.7611 -178.087 -178.5969 1.1152 0.2 179.9121 178.7658 -0.9463 -0.8845 179.4034 -179.3615 0.547 1.8581 -178.2334 0.2054 179.706 -179.9489 -0.4482 -179.9702 0.2248 0.122 -179.683 178.9608 -1.2353 -0.5378 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2798.3121448905 38 38 38 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 -0.0540500191 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 8.341685 0.000000 5.427385 7.141041 0.000000 5.193454 6.958332 8.462268 0.000000 4.050396 7.783911 6.000901 3.997874 0.000000 3.025674 6.114032 5.953359 2.650657 2.991658 0.000000 4.661404 7.641377 5.206928 5.118510 1.362707 3.806920 0.000000 3.818230 9.393012 5.707889 5.853753 2.191023 4.414261 2.261528 0.000000 4.584551 7.095489 6.788469 2.731996 1.455157 2.520000 2.465024 3.607319 0.000000 5.459220 6.055971 8.535683 1.853066 5.308195 2.929767 6.270087 7.060339 4.154783 0.000000 3.901418 6.510159 6.774781 1.774994 2.499770 1.270523 3.533492 4.337350 1.526010 2.809906 0.000000 5.775414 4.551101 7.828946 2.812312 5.472473 3.032921 6.152707 7.301339 4.364699 1.506181 3.149480 0.000000 5.384159 4.022734 7.027348 3.871570 5.820650 3.094728 6.345588 7.397571 4.985412 2.515746 3.710746 1.396933 0.000000 6.837096 4.024263 8.233011 3.319394 5.774694 3.902492 6.297788 7.789099 4.550243 2.530521 3.717881 1.398849 2.406120 0.000000 2.735038 5.897136 4.556095 3.970871 2.920160 1.399732 3.262822 3.953907 3.001022 4.185859 2.351951 3.920433 3.602050 4.634816 0.000000 6.141482 2.730198 6.626804 5.006285 6.404462 3.982674 6.658158 7.948874 5.672359 3.804674 4.625551 2.429901 1.393332 2.790529 4.071967 0.000000 7.456073 2.732603 7.901562 4.586064 6.358431 4.640605 6.608170 8.313928 5.286557 3.812978 4.627870 2.429277 2.788579 1.392283 5.013062 2.427854 0.000000 3.494920 8.853933 6.253019 4.583733 1.345294 3.469760 2.212906 1.325407 2.521335 5.889618 3.187126 6.272119 6.529804 6.785182 3.397978 7.235074 7.464701 0.000000 1.758688 6.920411 4.012455 5.041530 3.444853 2.447252 3.673846 3.640299 3.975272 5.246701 3.443102 5.123269 4.619101 5.968496 1.401064 5.061447 6.324158 3.426431 0.000000 4.026255 4.878334 4.020014 4.607073 3.395074 2.427306 3.265384 4.593328 3.395554 4.720205 3.072267 4.026515 3.638156 4.382835 1.402501 3.638241 4.385467 4.213243 2.400767 0.000000 7.124576 1.768567 7.094094 5.274821 6.632419 4.650042 6.763938 8.368786 5.782636 4.288111 4.996882 2.782741 2.394065 2.396029 4.739498 1.389334 1.391782 7.651545 5.893889 4.010026 0.000000 2.715741 7.120905 2.723645 6.334374 4.224059 3.723165 4.014663 3.993287 4.974208 6.490752 4.671275 6.165713 5.496291 6.894492 2.439283 5.635282 7.013914 4.206473 1.390420 2.789679 6.408113 0.000000 4.538776 5.117760 2.732789 5.988103 4.193538 3.704265 3.655175 4.899275 4.525575 6.059415 4.401385 5.267696 4.676137 5.553188 2.433589 4.367309 5.300121 4.885496 2.780201 1.388086 4.696487 2.426775 0.000000 4.004229 6.297395 1.765134 6.712539 4.530381 4.188287 3.987627 4.605462 5.182336 6.814956 5.035391 6.205202 5.500748 6.697212 2.791077 5.318551 6.555363 4.858282 2.388361 2.393104 5.873596 1.389642 1.390683 0.000000 4.476027 8.656149 5.003018 6.046863 2.093091 4.508125 1.319774 1.363980 3.495777 7.189112 4.419785 7.168220 7.232734 7.461587 3.811740 7.570074 7.787046 2.101202 3.730101 4.021474 7.820523 3.830602 4.133539 4.018817 0.000000 5.249881 7.926982 7.826618 2.696401 2.080946 3.328810 3.171832 4.012924 1.091716 4.418570 2.154280 4.883030 5.701573 5.004494 4.011770 6.496358 5.884669 2.841523 4.904588 4.481472 6.552943 5.953601 5.613533 6.238372 4.083400 0.000000 5.351509 6.444997 6.697891 3.183900 2.066932 3.021355 2.513989 4.230276 1.090675 4.414207 2.144828 4.302475 4.945424 4.174830 3.297272 5.409125 4.704113 3.354688 4.433952 3.227024 5.276410 5.261831 4.289529 5.179242 3.769078 1.761458 0.000000 4.865566 6.528623 8.402197 2.431474 5.507859 2.853989 6.514009 7.002240 4.560499 1.088324 3.076604 2.157592 2.613918 3.433703 4.086040 4.005696 4.586461 5.874051 4.911444 4.852254 4.790681 6.186236 6.128361 6.688114 7.276136 4.878413 4.994077 0.000000 6.449829 6.571055 9.610383 2.347711 6.180469 3.994507 7.183306 7.981264 4.932728 1.092549 3.718997 2.163792 3.277330 2.836636 5.270810 4.486768 4.171980 6.759471 6.328598 5.760752 4.823689 7.582088 7.101083 7.896555 8.136786 5.012947 5.153115 1.770128 0.000000 4.767517 4.871213 6.948257 4.101725 5.948389 3.009340 6.554127 7.288614 5.267302 2.712806 3.863563 2.150281 1.083121 3.389906 3.512499 2.141484 3.871606 6.449166 4.260010 3.870381 3.374145 5.182348 4.846087 5.415776 7.284077 5.982134 5.426779 2.352607 3.522049 0.000000 7.380659 4.872899 9.009819 3.128306 5.876142 4.380648 6.479398 7.990630 4.519066 2.740470 3.883415 2.155119 3.392028 1.084256 5.250822 3.874745 2.140572 6.911081 6.610593 5.068627 3.376733 7.604886 6.288905 7.445471 7.692490 4.749595 4.121872 3.794035 2.758123 4.290847 0.000000 6.193631 2.870092 6.224091 5.889872 6.935295 4.501717 7.087113 8.260884 6.383746 4.670491 5.337318 3.411056 2.156046 3.872926 4.338172 1.082429 3.407818 7.674434 5.086251 3.879412 2.153228 5.454481 4.315388 5.095731 7.874649 7.279190 6.161868 4.680733 5.388990 2.472421 4.957117 0.000000 8.374014 2.871771 8.465262 5.254101 6.869516 5.512183 7.014085 8.884108 5.776660 4.684251 5.348171 3.411440 3.871154 2.155546 5.834894 3.407010 1.082583 8.063702 7.171568 5.074201 2.154706 7.794050 5.889318 7.216803 8.250989 6.299603 5.043901 5.546528 4.920876 4.954167 2.471128 4.299553 0.000000 3.367092 9.331933 7.048431 4.296446 2.131265 3.523546 3.239070 2.154153 2.841585 5.636745 3.194048 6.266088 6.596611 6.908466 3.785245 7.476072 7.751587 1.078414 3.776098 4.822947 7.988278 4.751788 5.635945 5.582108 3.159242 2.905884 3.853844 5.518983 6.431603 6.413804 6.982237 7.948402 8.411305 0.000000 4.876596 4.186429 4.879328 4.243216 3.644519 2.634611 3.575827 5.227292 3.253732 4.319902 2.963527 3.443294 3.279470 3.512981 2.142696 3.189859 3.427620 4.687509 3.379665 1.083411 3.244913 3.873029 2.146792 3.379585 4.583100 4.277948 2.812655 4.679741 5.274442 3.802860 4.164207 3.670255 4.040297 5.263004 0.000000 2.848237 8.085273 2.870565 7.183014 4.942966 4.595351 4.730975 4.252579 5.831636 7.347757 5.547403 7.116891 6.401998 7.918185 3.416085 6.568715 8.062823 4.669637 2.150412 3.871172 7.413646 1.081508 3.409260 2.157999 4.270645 6.747596 6.207521 6.938597 8.430281 5.971320 8.629423 6.298738 8.860864 5.142086 4.954514 0.000000 5.620873 4.676787 2.877861 6.642477 4.904411 4.573367 4.189720 5.695577 5.151192 6.667660 5.148086 5.699784 5.119363 5.756800 3.412731 4.544500 5.254993 5.730036 3.862355 2.148524 4.610740 3.406759 1.082188 2.154893 4.751181 6.217857 4.705703 6.851258 7.656759 5.448747 6.489659 4.462434 5.686019 6.543634 2.478231 4.303722 0.000000 5.167816 9.024038 4.667799 7.065913 3.133606 5.405203 2.098497 2.155087 4.483844 8.138453 5.407425 8.001683 7.968713 8.240376 4.530521 8.162799 8.426667 3.142375 4.315011 4.534241 8.371671 4.068623 4.320245 4.061857 1.078703 5.090027 4.609969 8.224557 9.106917 8.033020 8.515365 8.378008 8.838886 4.172071 5.137190 4.376225 4.789579 0.000000 C17H13Cl3N4S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 398.6326999999998 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2035207 0.1402375 0.1027798 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= 660 RedAO= T EigKep= 1.21D-06 NBF= 660 NBsUse= 657 1.00D-06 EigRej= 9.56D-07 NBFU= 657 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= 679 679 679 679 679 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -2653.79807896776 -2653.79807897 1 2.646222283607e+03 -1.185751276472e+04 3.759228726313e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830198572 LenY= 2829728662 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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. 11703 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 2831155200 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= 780000000 NMat= 114 IRICut= 285 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 5.80D-14 1.00D-09 XBig12= 4.06D+02 6.50D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 5.80D-14 1.00D-09 XBig12= 6.18D+01 1.25D+00. 114 vectors produced by pass 2 Test12= 5.80D-14 1.00D-09 XBig12= 5.82D-01 6.26D-02. 114 vectors produced by pass 3 Test12= 5.80D-14 1.00D-09 XBig12= 3.23D-03 4.48D-03. 114 vectors produced by pass 4 Test12= 5.80D-14 1.00D-09 XBig12= 1.20D-05 2.07D-04. 114 vectors produced by pass 5 Test12= 5.80D-14 1.00D-09 XBig12= 3.09D-08 1.07D-05. 63 vectors produced by pass 6 Test12= 5.80D-14 1.00D-09 XBig12= 5.25D-11 4.69D-07. 3 vectors produced by pass 7 Test12= 5.80D-14 1.00D-09 XBig12= 7.80D-14 1.88D-08. 1 vectors produced by pass 8 Test12= 5.80D-14 1.00D-09 XBig12= 9.54D-17 1.04D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 751 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 408.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 387.034 35.264 490.384 48.419 -31.727 347.463 408.746 35.270 534.253 64.537 -36.813 393.033 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT131981.500S Sat Jul 24 23:01:04 2021 -2.11954756e+00 -2.18647700e+00 -3.33102977e-01 3.87033994e+02 3.52644484e+01 4.90384109e+02 4.84187973e+01 -3.17274487e+01 3.47462852e+02 -8.3613 0.0021 0.0022 0.0024 3.2068 6.0462 11.0943 18.3067 35.4947 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.8380 18.2788 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-0.000000956 0.000000119 -0.000000917 0.000001320 0.000000175 0.000002583 -0.000002330 0.000006941 -0.000001832 0.000001546 0.000004768 -0.000002999 0.000002314 0.000005674 398.6326999999998 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 24-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C17H13Cl3N4S)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 398.6326999999998 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/imibenconazole_trans/water/CO #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 imibenconazole_trans CONF10 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 35 35 35 32 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 31.9720718 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 14.2400000 13.6000000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2798.3121448905 38 38 38 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 -0.0540500191 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 8.341685 0.000000 5.427385 7.141041 0.000000 5.193454 6.958332 8.462268 0.000000 4.050396 7.783911 6.000901 3.997874 0.000000 3.025674 6.114032 5.953359 2.650657 2.991658 0.000000 4.661404 7.641377 5.206928 5.118510 1.362707 3.806920 0.000000 3.818230 9.393012 5.707889 5.853753 2.191023 4.414261 2.261528 0.000000 4.584551 7.095489 6.788469 2.731996 1.455157 2.520000 2.465024 3.607319 0.000000 5.459220 6.055971 8.535683 1.853066 5.308195 2.929767 6.270087 7.060339 4.154783 0.000000 3.901418 6.510159 6.774781 1.774994 2.499770 1.270523 3.533492 4.337350 1.526010 2.809906 0.000000 5.775414 4.551101 7.828946 2.812312 5.472473 3.032921 6.152707 7.301339 4.364699 1.506181 3.149480 0.000000 5.384159 4.022734 7.027348 3.871570 5.820650 3.094728 6.345588 7.397571 4.985412 2.515746 3.710746 1.396933 0.000000 6.837096 4.024263 8.233011 3.319394 5.774694 3.902492 6.297788 7.789099 4.550243 2.530521 3.717881 1.398849 2.406120 0.000000 2.735038 5.897136 4.556095 3.970871 2.920160 1.399732 3.262822 3.953907 3.001022 4.185859 2.351951 3.920433 3.602050 4.634816 0.000000 6.141482 2.730198 6.626804 5.006285 6.404462 3.982674 6.658158 7.948874 5.672359 3.804674 4.625551 2.429901 1.393332 2.790529 4.071967 0.000000 7.456073 2.732603 7.901562 4.586064 6.358431 4.640605 6.608170 8.313928 5.286557 3.812978 4.627870 2.429277 2.788579 1.392283 5.013062 2.427854 0.000000 3.494920 8.853933 6.253019 4.583733 1.345294 3.469760 2.212906 1.325407 2.521335 5.889618 3.187126 6.272119 6.529804 6.785182 3.397978 7.235074 7.464701 0.000000 1.758688 6.920411 4.012455 5.041530 3.444853 2.447252 3.673846 3.640299 3.975272 5.246701 3.443102 5.123269 4.619101 5.968496 1.401064 5.061447 6.324158 3.426431 0.000000 4.026255 4.878334 4.020014 4.607073 3.395074 2.427306 3.265384 4.593328 3.395554 4.720205 3.072267 4.026515 3.638156 4.382835 1.402501 3.638241 4.385467 4.213243 2.400767 0.000000 7.124576 1.768567 7.094094 5.274821 6.632419 4.650042 6.763938 8.368786 5.782636 4.288111 4.996882 2.782741 2.394065 2.396029 4.739498 1.389334 1.391782 7.651545 5.893889 4.010026 0.000000 2.715741 7.120905 2.723645 6.334374 4.224059 3.723165 4.014663 3.993287 4.974208 6.490752 4.671275 6.165713 5.496291 6.894492 2.439283 5.635282 7.013914 4.206473 1.390420 2.789679 6.408113 0.000000 4.538776 5.117760 2.732789 5.988103 4.193538 3.704265 3.655175 4.899275 4.525575 6.059415 4.401385 5.267696 4.676137 5.553188 2.433589 4.367309 5.300121 4.885496 2.780201 1.388086 4.696487 2.426775 0.000000 4.004229 6.297395 1.765134 6.712539 4.530381 4.188287 3.987627 4.605462 5.182336 6.814956 5.035391 6.205202 5.500748 6.697212 2.791077 5.318551 6.555363 4.858282 2.388361 2.393104 5.873596 1.389642 1.390683 0.000000 4.476027 8.656149 5.003018 6.046863 2.093091 4.508125 1.319774 1.363980 3.495777 7.189112 4.419785 7.168220 7.232734 7.461587 3.811740 7.570074 7.787046 2.101202 3.730101 4.021474 7.820523 3.830602 4.133539 4.018817 0.000000 5.249881 7.926982 7.826618 2.696401 2.080946 3.328810 3.171832 4.012924 1.091716 4.418570 2.154280 4.883030 5.701573 5.004494 4.011770 6.496358 5.884669 2.841523 4.904588 4.481472 6.552943 5.953601 5.613533 6.238372 4.083400 0.000000 5.351509 6.444997 6.697891 3.183900 2.066932 3.021355 2.513989 4.230276 1.090675 4.414207 2.144828 4.302475 4.945424 4.174830 3.297272 5.409125 4.704113 3.354688 4.433952 3.227024 5.276410 5.261831 4.289529 5.179242 3.769078 1.761458 0.000000 4.865566 6.528623 8.402197 2.431474 5.507859 2.853989 6.514009 7.002240 4.560499 1.088324 3.076604 2.157592 2.613918 3.433703 4.086040 4.005696 4.586461 5.874051 4.911444 4.852254 4.790681 6.186236 6.128361 6.688114 7.276136 4.878413 4.994077 0.000000 6.449829 6.571055 9.610383 2.347711 6.180469 3.994507 7.183306 7.981264 4.932728 1.092549 3.718997 2.163792 3.277330 2.836636 5.270810 4.486768 4.171980 6.759471 6.328598 5.760752 4.823689 7.582088 7.101083 7.896555 8.136786 5.012947 5.153115 1.770128 0.000000 4.767517 4.871213 6.948257 4.101725 5.948389 3.009340 6.554127 7.288614 5.267302 2.712806 3.863563 2.150281 1.083121 3.389906 3.512499 2.141484 3.871606 6.449166 4.260010 3.870381 3.374145 5.182348 4.846087 5.415776 7.284077 5.982134 5.426779 2.352607 3.522049 0.000000 7.380659 4.872899 9.009819 3.128306 5.876142 4.380648 6.479398 7.990630 4.519066 2.740470 3.883415 2.155119 3.392028 1.084256 5.250822 3.874745 2.140572 6.911081 6.610593 5.068627 3.376733 7.604886 6.288905 7.445471 7.692490 4.749595 4.121872 3.794035 2.758123 4.290847 0.000000 6.193631 2.870092 6.224091 5.889872 6.935295 4.501717 7.087113 8.260884 6.383746 4.670491 5.337318 3.411056 2.156046 3.872926 4.338172 1.082429 3.407818 7.674434 5.086251 3.879412 2.153228 5.454481 4.315388 5.095731 7.874649 7.279190 6.161868 4.680733 5.388990 2.472421 4.957117 0.000000 8.374014 2.871771 8.465262 5.254101 6.869516 5.512183 7.014085 8.884108 5.776660 4.684251 5.348171 3.411440 3.871154 2.155546 5.834894 3.407010 1.082583 8.063702 7.171568 5.074201 2.154706 7.794050 5.889318 7.216803 8.250989 6.299603 5.043901 5.546528 4.920876 4.954167 2.471128 4.299553 0.000000 3.367092 9.331933 7.048431 4.296446 2.131265 3.523546 3.239070 2.154153 2.841585 5.636745 3.194048 6.266088 6.596611 6.908466 3.785245 7.476072 7.751587 1.078414 3.776098 4.822947 7.988278 4.751788 5.635945 5.582108 3.159242 2.905884 3.853844 5.518983 6.431603 6.413804 6.982237 7.948402 8.411305 0.000000 4.876596 4.186429 4.879328 4.243216 3.644519 2.634611 3.575827 5.227292 3.253732 4.319902 2.963527 3.443294 3.279470 3.512981 2.142696 3.189859 3.427620 4.687509 3.379665 1.083411 3.244913 3.873029 2.146792 3.379585 4.583100 4.277948 2.812655 4.679741 5.274442 3.802860 4.164207 3.670255 4.040297 5.263004 0.000000 2.848237 8.085273 2.870565 7.183014 4.942966 4.595351 4.730975 4.252579 5.831636 7.347757 5.547403 7.116891 6.401998 7.918185 3.416085 6.568715 8.062823 4.669637 2.150412 3.871172 7.413646 1.081508 3.409260 2.157999 4.270645 6.747596 6.207521 6.938597 8.430281 5.971320 8.629423 6.298738 8.860864 5.142086 4.954514 0.000000 5.620873 4.676787 2.877861 6.642477 4.904411 4.573367 4.189720 5.695577 5.151192 6.667660 5.148086 5.699784 5.119363 5.756800 3.412731 4.544500 5.254993 5.730036 3.862355 2.148524 4.610740 3.406759 1.082188 2.154893 4.751181 6.217857 4.705703 6.851258 7.656759 5.448747 6.489659 4.462434 5.686019 6.543634 2.478231 4.303722 0.000000 5.167816 9.024038 4.667799 7.065913 3.133606 5.405203 2.098497 2.155087 4.483844 8.138453 5.407425 8.001683 7.968713 8.240376 4.530521 8.162799 8.426667 3.142375 4.315011 4.534241 8.371671 4.068623 4.320245 4.061857 1.078703 5.090027 4.609969 8.224557 9.106917 8.033020 8.515365 8.378008 8.838886 4.172071 5.137190 4.376225 4.789579 0.000000 C17H13Cl3N4S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 398.6326999999998 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2035207 0.1402375 0.1027798 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= 660 RedAO= T EigKep= 1.21D-06 NBF= 660 NBsUse= 657 1.00D-06 EigRej= 9.56D-07 NBFU= 657 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= 678 678 678 678 678 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -2653.79807896808 -2653.79807897 1 2.646222282844e+03 -1.185751276500e+04 3.759228727356e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830198572 LenY= 2829728662 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. PT1133.600S Sat Jul 24 23:02:20 2021 GINC-CIBELES2-318 PAULAPLA 24-Jul-2021 0 Wavefunction imibenconazole_trans CONF10 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2653.798079 RMSD=7.775e-09 Dipole=-2.2662095,2.0456283,0.2526337 Quadrupole=-10.1142396,5.1292856,4.984954,-9.9936272,0.6121968,3.1602389 PG=C01 [X(C17H13Cl3N4S1)] 0 2.3606342681 0.816583361 -2.5642743717 0 -3.9734756303 -3.104241367 1.1893756886 0 3.0550078139 -3.8288167571 0.1550297138 0 -1.5379337044 3.2712717271 -0.166850301 0 1.9405995065 1.9554783693 1.299945433 0 -0.0579850912 1.1591267876 -0.7788766504 0 2.4318356866 0.9631625775 2.0942800511 0 4.046902912 1.7629382554 0.72810894 0 0.5449415864 2.3642026263 1.3506004152 0 -2.716876925 2.3068481424 -1.222232895 0 -0.2256763487 2.097891232 0.0606653706 0 -3.0815325514 0.9678847107 -0.6367544719 0 -2.7798976075 -0.2057200217 -1.3318009917 0 -3.6899919604 0.8692910907 0.6189666431 0 0.7222956877 0.0258047035 -0.5219845037 0 -3.060687384 -1.4572433847 -0.78754062 0 -3.9754979531 -0.3716494558 1.1819974538 0 2.9159774549 2.4134318034 0.4945060147 0 1.8382596921 -0.2953833597 -1.3058479739 0 0.3156480664 -0.9013224294 0.4486248827 0 -3.646028997 -1.5217492655 0.4708163034 0 2.5658185694 -1.4625682919 -1.101873779 0 1.013055623 -2.0833032905 0.6567771624 0 2.1401938321 -2.3436090538 -0.1151030732 0 3.6915663383 0.8840257907 1.708767258 0 0.4994229191 3.4278122816 1.5924819051 0 0.0691711559 1.8191423344 2.1667640825 0 -2.2900356494 2.2040783383 -2.2180707671 0 -3.5818361684 2.971596765 -1.2823793336 0 -2.3010899196 -0.1470203658 -2.3015683849 0 -3.9312313956 1.7684526493 1.174775888 0 -2.8093675853 -2.3615581409 -1.3267124963 0 -4.4399520125 -0.4410925141 2.1574181182 0 2.7576125225 3.2032083275 -0.2225366394 0 -0.5646226545 -0.6786501994 1.0396586134 0 3.4404751567 -1.6739210509 -1.7018442539 0 0.6869831773 -2.7846436277 1.4136981094 0 4.3772039218 0.1782853581 2.1508447068 Gaussian 16 24-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C17H13Cl3N4S)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 398.6326999999998 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/imibenconazole_trans/water/CO #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 imibenconazole_trans CONF10 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 35 35 35 32 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 31.9720718 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 14.2400000 13.6000000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2798.3121448905 38 38 38 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 -0.0540500191 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 8.341685 0.000000 5.427385 7.141041 0.000000 5.193454 6.958332 8.462268 0.000000 4.050396 7.783911 6.000901 3.997874 0.000000 3.025674 6.114032 5.953359 2.650657 2.991658 0.000000 4.661404 7.641377 5.206928 5.118510 1.362707 3.806920 0.000000 3.818230 9.393012 5.707889 5.853753 2.191023 4.414261 2.261528 0.000000 4.584551 7.095489 6.788469 2.731996 1.455157 2.520000 2.465024 3.607319 0.000000 5.459220 6.055971 8.535683 1.853066 5.308195 2.929767 6.270087 7.060339 4.154783 0.000000 3.901418 6.510159 6.774781 1.774994 2.499770 1.270523 3.533492 4.337350 1.526010 2.809906 0.000000 5.775414 4.551101 7.828946 2.812312 5.472473 3.032921 6.152707 7.301339 4.364699 1.506181 3.149480 0.000000 5.384159 4.022734 7.027348 3.871570 5.820650 3.094728 6.345588 7.397571 4.985412 2.515746 3.710746 1.396933 0.000000 6.837096 4.024263 8.233011 3.319394 5.774694 3.902492 6.297788 7.789099 4.550243 2.530521 3.717881 1.398849 2.406120 0.000000 2.735038 5.897136 4.556095 3.970871 2.920160 1.399732 3.262822 3.953907 3.001022 4.185859 2.351951 3.920433 3.602050 4.634816 0.000000 6.141482 2.730198 6.626804 5.006285 6.404462 3.982674 6.658158 7.948874 5.672359 3.804674 4.625551 2.429901 1.393332 2.790529 4.071967 0.000000 7.456073 2.732603 7.901562 4.586064 6.358431 4.640605 6.608170 8.313928 5.286557 3.812978 4.627870 2.429277 2.788579 1.392283 5.013062 2.427854 0.000000 3.494920 8.853933 6.253019 4.583733 1.345294 3.469760 2.212906 1.325407 2.521335 5.889618 3.187126 6.272119 6.529804 6.785182 3.397978 7.235074 7.464701 0.000000 1.758688 6.920411 4.012455 5.041530 3.444853 2.447252 3.673846 3.640299 3.975272 5.246701 3.443102 5.123269 4.619101 5.968496 1.401064 5.061447 6.324158 3.426431 0.000000 4.026255 4.878334 4.020014 4.607073 3.395074 2.427306 3.265384 4.593328 3.395554 4.720205 3.072267 4.026515 3.638156 4.382835 1.402501 3.638241 4.385467 4.213243 2.400767 0.000000 7.124576 1.768567 7.094094 5.274821 6.632419 4.650042 6.763938 8.368786 5.782636 4.288111 4.996882 2.782741 2.394065 2.396029 4.739498 1.389334 1.391782 7.651545 5.893889 4.010026 0.000000 2.715741 7.120905 2.723645 6.334374 4.224059 3.723165 4.014663 3.993287 4.974208 6.490752 4.671275 6.165713 5.496291 6.894492 2.439283 5.635282 7.013914 4.206473 1.390420 2.789679 6.408113 0.000000 4.538776 5.117760 2.732789 5.988103 4.193538 3.704265 3.655175 4.899275 4.525575 6.059415 4.401385 5.267696 4.676137 5.553188 2.433589 4.367309 5.300121 4.885496 2.780201 1.388086 4.696487 2.426775 0.000000 4.004229 6.297395 1.765134 6.712539 4.530381 4.188287 3.987627 4.605462 5.182336 6.814956 5.035391 6.205202 5.500748 6.697212 2.791077 5.318551 6.555363 4.858282 2.388361 2.393104 5.873596 1.389642 1.390683 0.000000 4.476027 8.656149 5.003018 6.046863 2.093091 4.508125 1.319774 1.363980 3.495777 7.189112 4.419785 7.168220 7.232734 7.461587 3.811740 7.570074 7.787046 2.101202 3.730101 4.021474 7.820523 3.830602 4.133539 4.018817 0.000000 5.249881 7.926982 7.826618 2.696401 2.080946 3.328810 3.171832 4.012924 1.091716 4.418570 2.154280 4.883030 5.701573 5.004494 4.011770 6.496358 5.884669 2.841523 4.904588 4.481472 6.552943 5.953601 5.613533 6.238372 4.083400 0.000000 5.351509 6.444997 6.697891 3.183900 2.066932 3.021355 2.513989 4.230276 1.090675 4.414207 2.144828 4.302475 4.945424 4.174830 3.297272 5.409125 4.704113 3.354688 4.433952 3.227024 5.276410 5.261831 4.289529 5.179242 3.769078 1.761458 0.000000 4.865566 6.528623 8.402197 2.431474 5.507859 2.853989 6.514009 7.002240 4.560499 1.088324 3.076604 2.157592 2.613918 3.433703 4.086040 4.005696 4.586461 5.874051 4.911444 4.852254 4.790681 6.186236 6.128361 6.688114 7.276136 4.878413 4.994077 0.000000 6.449829 6.571055 9.610383 2.347711 6.180469 3.994507 7.183306 7.981264 4.932728 1.092549 3.718997 2.163792 3.277330 2.836636 5.270810 4.486768 4.171980 6.759471 6.328598 5.760752 4.823689 7.582088 7.101083 7.896555 8.136786 5.012947 5.153115 1.770128 0.000000 4.767517 4.871213 6.948257 4.101725 5.948389 3.009340 6.554127 7.288614 5.267302 2.712806 3.863563 2.150281 1.083121 3.389906 3.512499 2.141484 3.871606 6.449166 4.260010 3.870381 3.374145 5.182348 4.846087 5.415776 7.284077 5.982134 5.426779 2.352607 3.522049 0.000000 7.380659 4.872899 9.009819 3.128306 5.876142 4.380648 6.479398 7.990630 4.519066 2.740470 3.883415 2.155119 3.392028 1.084256 5.250822 3.874745 2.140572 6.911081 6.610593 5.068627 3.376733 7.604886 6.288905 7.445471 7.692490 4.749595 4.121872 3.794035 2.758123 4.290847 0.000000 6.193631 2.870092 6.224091 5.889872 6.935295 4.501717 7.087113 8.260884 6.383746 4.670491 5.337318 3.411056 2.156046 3.872926 4.338172 1.082429 3.407818 7.674434 5.086251 3.879412 2.153228 5.454481 4.315388 5.095731 7.874649 7.279190 6.161868 4.680733 5.388990 2.472421 4.957117 0.000000 8.374014 2.871771 8.465262 5.254101 6.869516 5.512183 7.014085 8.884108 5.776660 4.684251 5.348171 3.411440 3.871154 2.155546 5.834894 3.407010 1.082583 8.063702 7.171568 5.074201 2.154706 7.794050 5.889318 7.216803 8.250989 6.299603 5.043901 5.546528 4.920876 4.954167 2.471128 4.299553 0.000000 3.367092 9.331933 7.048431 4.296446 2.131265 3.523546 3.239070 2.154153 2.841585 5.636745 3.194048 6.266088 6.596611 6.908466 3.785245 7.476072 7.751587 1.078414 3.776098 4.822947 7.988278 4.751788 5.635945 5.582108 3.159242 2.905884 3.853844 5.518983 6.431603 6.413804 6.982237 7.948402 8.411305 0.000000 4.876596 4.186429 4.879328 4.243216 3.644519 2.634611 3.575827 5.227292 3.253732 4.319902 2.963527 3.443294 3.279470 3.512981 2.142696 3.189859 3.427620 4.687509 3.379665 1.083411 3.244913 3.873029 2.146792 3.379585 4.583100 4.277948 2.812655 4.679741 5.274442 3.802860 4.164207 3.670255 4.040297 5.263004 0.000000 2.848237 8.085273 2.870565 7.183014 4.942966 4.595351 4.730975 4.252579 5.831636 7.347757 5.547403 7.116891 6.401998 7.918185 3.416085 6.568715 8.062823 4.669637 2.150412 3.871172 7.413646 1.081508 3.409260 2.157999 4.270645 6.747596 6.207521 6.938597 8.430281 5.971320 8.629423 6.298738 8.860864 5.142086 4.954514 0.000000 5.620873 4.676787 2.877861 6.642477 4.904411 4.573367 4.189720 5.695577 5.151192 6.667660 5.148086 5.699784 5.119363 5.756800 3.412731 4.544500 5.254993 5.730036 3.862355 2.148524 4.610740 3.406759 1.082188 2.154893 4.751181 6.217857 4.705703 6.851258 7.656759 5.448747 6.489659 4.462434 5.686019 6.543634 2.478231 4.303722 0.000000 5.167816 9.024038 4.667799 7.065913 3.133606 5.405203 2.098497 2.155087 4.483844 8.138453 5.407425 8.001683 7.968713 8.240376 4.530521 8.162799 8.426667 3.142375 4.315011 4.534241 8.371671 4.068623 4.320245 4.061857 1.078703 5.090027 4.609969 8.224557 9.106917 8.033020 8.515365 8.378008 8.838886 4.172071 5.137190 4.376225 4.789579 0.000000 C17H13Cl3N4S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 398.6326999999998 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2035207 0.1402375 0.1027798 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= 660 RedAO= T EigKep= 1.21D-06 NBF= 660 NBsUse= 657 1.00D-06 EigRej= 9.56D-07 NBFU= 657 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= 678 678 678 678 678 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -2653.79807896807 -2653.79807897 1 2.646222282844e+03 -1.185751276500e+04 3.759228727356e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830198572 LenY= 2829728662 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 3.9963 310.25 0.0950 0.000 105 106 0.68117 -2653.65121946 2 Singlet-A 4.5428 272.92 0.0187 0.000 102 106 0.20992 105 107 0.57151 105 108 0.29803 3 Singlet-A 4.6688 265.56 0.1083 0.000 104 106 0.68334 4 Singlet-A 4.7174 262.82 0.0287 0.000 105 107 -0.34454 105 108 0.58391 5 Singlet-A 4.9078 252.62 0.0511 0.000 103 106 0.52722 103 107 -0.10128 104 107 -0.12279 104 109 -0.19446 105 109 0.20261 105 110 -0.26614 6 Singlet-A 4.9847 248.73 0.0437 0.000 103 106 -0.17161 105 109 0.63197 105 110 0.18936 7 Singlet-A 5.0755 244.28 0.0333 0.000 103 106 0.20907 103 107 -0.11697 104 107 -0.18775 105 109 -0.11068 105 110 0.57032 105 112 -0.13812 8 Singlet-A 5.1094 242.66 0.0015 0.000 101 106 -0.13237 101 107 0.14944 101 108 -0.11502 102 106 0.26521 102 107 -0.11055 103 107 0.10040 103 108 -0.10234 104 107 -0.19733 104 108 0.15550 104 109 0.39496 105 109 0.19237 105 111 -0.19541 9 Singlet-A 5.1349 241.45 0.0089 0.000 104 107 -0.10388 104 109 0.16007 105 111 0.50274 105 112 -0.40129 10 Singlet-A 5.1733 239.66 0.0743 0.000 102 106 0.41695 103 106 0.11851 103 107 0.12254 104 107 0.46291 105 107 -0.11147 105 112 -0.12936 PT62438.900S Sun Jul 25 00:07:43 2021 GINC-CIBELES2-318 PAULAPLA 25-Jul-2021 0 Electronic spectrum imibenconazole_trans CONF10 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2653.798079 RMSD=4.676e-09 PG=C01 [X(C17H13Cl3N4S1)] 0 2.3606342681 0.816583361 -2.5642743717 0 -3.9734756303 -3.104241367 1.1893756886 0 3.0550078139 -3.8288167571 0.1550297138 0 -1.5379337044 3.2712717271 -0.166850301 0 1.9405995065 1.9554783693 1.299945433 0 -0.0579850912 1.1591267876 -0.7788766504 0 2.4318356866 0.9631625775 2.0942800511 0 4.046902912 1.7629382554 0.72810894 0 0.5449415864 2.3642026263 1.3506004152 0 -2.716876925 2.3068481424 -1.222232895 0 -0.2256763487 2.097891232 0.0606653706 0 -3.0815325514 0.9678847107 -0.6367544719 0 -2.7798976075 -0.2057200217 -1.3318009917 0 -3.6899919604 0.8692910907 0.6189666431 0 0.7222956877 0.0258047035 -0.5219845037 0 -3.060687384 -1.4572433847 -0.78754062 0 -3.9754979531 -0.3716494558 1.1819974538 0 2.9159774549 2.4134318034 0.4945060147 0 1.8382596921 -0.2953833597 -1.3058479739 0 0.3156480664 -0.9013224294 0.4486248827 0 -3.646028997 -1.5217492655 0.4708163034 0 2.5658185694 -1.4625682919 -1.101873779 0 1.013055623 -2.0833032905 0.6567771624 0 2.1401938321 -2.3436090538 -0.1151030732 0 3.6915663383 0.8840257907 1.708767258 0 0.4994229191 3.4278122816 1.5924819051 0 0.0691711559 1.8191423344 2.1667640825 0 -2.2900356494 2.2040783383 -2.2180707671 0 -3.5818361684 2.971596765 -1.2823793336 0 -2.3010899196 -0.1470203658 -2.3015683849 0 -3.9312313956 1.7684526493 1.174775888 0 -2.8093675853 -2.3615581409 -1.3267124963 0 -4.4399520125 -0.4410925141 2.1574181182 0 2.7576125225 3.2032083275 -0.2225366394 0 -0.5646226545 -0.6786501994 1.0396586134 0 3.4404751567 -1.6739210509 -1.7018442539 0 0.6869831773 -2.7846436277 1.4136981094 0 4.3772039218 0.1782853581 2.1508447068 Gaussian 16 25-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C17H13Cl3N4S)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 398.6326999999998 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/imibenconazole_trans/water/CO #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 imibenconazole_trans CONF10 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 35 35 35 32 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 31.9720718 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 14.2400000 13.6000000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1274 A 1124 A 1124 1658 1274 105 105 2798.3121448905 38 38 38 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 -0.0540500191 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 8.341685 0.000000 5.427385 7.141041 0.000000 5.193454 6.958332 8.462268 0.000000 4.050396 7.783911 6.000901 3.997874 0.000000 3.025674 6.114032 5.953359 2.650657 2.991658 0.000000 4.661404 7.641377 5.206928 5.118510 1.362707 3.806920 0.000000 3.818230 9.393012 5.707889 5.853753 2.191023 4.414261 2.261528 0.000000 4.584551 7.095489 6.788469 2.731996 1.455157 2.520000 2.465024 3.607319 0.000000 5.459220 6.055971 8.535683 1.853066 5.308195 2.929767 6.270087 7.060339 4.154783 0.000000 3.901418 6.510159 6.774781 1.774994 2.499770 1.270523 3.533492 4.337350 1.526010 2.809906 0.000000 5.775414 4.551101 7.828946 2.812312 5.472473 3.032921 6.152707 7.301339 4.364699 1.506181 3.149480 0.000000 5.384159 4.022734 7.027348 3.871570 5.820650 3.094728 6.345588 7.397571 4.985412 2.515746 3.710746 1.396933 0.000000 6.837096 4.024263 8.233011 3.319394 5.774694 3.902492 6.297788 7.789099 4.550243 2.530521 3.717881 1.398849 2.406120 0.000000 2.735038 5.897136 4.556095 3.970871 2.920160 1.399732 3.262822 3.953907 3.001022 4.185859 2.351951 3.920433 3.602050 4.634816 0.000000 6.141482 2.730198 6.626804 5.006285 6.404462 3.982674 6.658158 7.948874 5.672359 3.804674 4.625551 2.429901 1.393332 2.790529 4.071967 0.000000 7.456073 2.732603 7.901562 4.586064 6.358431 4.640605 6.608170 8.313928 5.286557 3.812978 4.627870 2.429277 2.788579 1.392283 5.013062 2.427854 0.000000 3.494920 8.853933 6.253019 4.583733 1.345294 3.469760 2.212906 1.325407 2.521335 5.889618 3.187126 6.272119 6.529804 6.785182 3.397978 7.235074 7.464701 0.000000 1.758688 6.920411 4.012455 5.041530 3.444853 2.447252 3.673846 3.640299 3.975272 5.246701 3.443102 5.123269 4.619101 5.968496 1.401064 5.061447 6.324158 3.426431 0.000000 4.026255 4.878334 4.020014 4.607073 3.395074 2.427306 3.265384 4.593328 3.395554 4.720205 3.072267 4.026515 3.638156 4.382835 1.402501 3.638241 4.385467 4.213243 2.400767 0.000000 7.124576 1.768567 7.094094 5.274821 6.632419 4.650042 6.763938 8.368786 5.782636 4.288111 4.996882 2.782741 2.394065 2.396029 4.739498 1.389334 1.391782 7.651545 5.893889 4.010026 0.000000 2.715741 7.120905 2.723645 6.334374 4.224059 3.723165 4.014663 3.993287 4.974208 6.490752 4.671275 6.165713 5.496291 6.894492 2.439283 5.635282 7.013914 4.206473 1.390420 2.789679 6.408113 0.000000 4.538776 5.117760 2.732789 5.988103 4.193538 3.704265 3.655175 4.899275 4.525575 6.059415 4.401385 5.267696 4.676137 5.553188 2.433589 4.367309 5.300121 4.885496 2.780201 1.388086 4.696487 2.426775 0.000000 4.004229 6.297395 1.765134 6.712539 4.530381 4.188287 3.987627 4.605462 5.182336 6.814956 5.035391 6.205202 5.500748 6.697212 2.791077 5.318551 6.555363 4.858282 2.388361 2.393104 5.873596 1.389642 1.390683 0.000000 4.476027 8.656149 5.003018 6.046863 2.093091 4.508125 1.319774 1.363980 3.495777 7.189112 4.419785 7.168220 7.232734 7.461587 3.811740 7.570074 7.787046 2.101202 3.730101 4.021474 7.820523 3.830602 4.133539 4.018817 0.000000 5.249881 7.926982 7.826618 2.696401 2.080946 3.328810 3.171832 4.012924 1.091716 4.418570 2.154280 4.883030 5.701573 5.004494 4.011770 6.496358 5.884669 2.841523 4.904588 4.481472 6.552943 5.953601 5.613533 6.238372 4.083400 0.000000 5.351509 6.444997 6.697891 3.183900 2.066932 3.021355 2.513989 4.230276 1.090675 4.414207 2.144828 4.302475 4.945424 4.174830 3.297272 5.409125 4.704113 3.354688 4.433952 3.227024 5.276410 5.261831 4.289529 5.179242 3.769078 1.761458 0.000000 4.865566 6.528623 8.402197 2.431474 5.507859 2.853989 6.514009 7.002240 4.560499 1.088324 3.076604 2.157592 2.613918 3.433703 4.086040 4.005696 4.586461 5.874051 4.911444 4.852254 4.790681 6.186236 6.128361 6.688114 7.276136 4.878413 4.994077 0.000000 6.449829 6.571055 9.610383 2.347711 6.180469 3.994507 7.183306 7.981264 4.932728 1.092549 3.718997 2.163792 3.277330 2.836636 5.270810 4.486768 4.171980 6.759471 6.328598 5.760752 4.823689 7.582088 7.101083 7.896555 8.136786 5.012947 5.153115 1.770128 0.000000 4.767517 4.871213 6.948257 4.101725 5.948389 3.009340 6.554127 7.288614 5.267302 2.712806 3.863563 2.150281 1.083121 3.389906 3.512499 2.141484 3.871606 6.449166 4.260010 3.870381 3.374145 5.182348 4.846087 5.415776 7.284077 5.982134 5.426779 2.352607 3.522049 0.000000 7.380659 4.872899 9.009819 3.128306 5.876142 4.380648 6.479398 7.990630 4.519066 2.740470 3.883415 2.155119 3.392028 1.084256 5.250822 3.874745 2.140572 6.911081 6.610593 5.068627 3.376733 7.604886 6.288905 7.445471 7.692490 4.749595 4.121872 3.794035 2.758123 4.290847 0.000000 6.193631 2.870092 6.224091 5.889872 6.935295 4.501717 7.087113 8.260884 6.383746 4.670491 5.337318 3.411056 2.156046 3.872926 4.338172 1.082429 3.407818 7.674434 5.086251 3.879412 2.153228 5.454481 4.315388 5.095731 7.874649 7.279190 6.161868 4.680733 5.388990 2.472421 4.957117 0.000000 8.374014 2.871771 8.465262 5.254101 6.869516 5.512183 7.014085 8.884108 5.776660 4.684251 5.348171 3.411440 3.871154 2.155546 5.834894 3.407010 1.082583 8.063702 7.171568 5.074201 2.154706 7.794050 5.889318 7.216803 8.250989 6.299603 5.043901 5.546528 4.920876 4.954167 2.471128 4.299553 0.000000 3.367092 9.331933 7.048431 4.296446 2.131265 3.523546 3.239070 2.154153 2.841585 5.636745 3.194048 6.266088 6.596611 6.908466 3.785245 7.476072 7.751587 1.078414 3.776098 4.822947 7.988278 4.751788 5.635945 5.582108 3.159242 2.905884 3.853844 5.518983 6.431603 6.413804 6.982237 7.948402 8.411305 0.000000 4.876596 4.186429 4.879328 4.243216 3.644519 2.634611 3.575827 5.227292 3.253732 4.319902 2.963527 3.443294 3.279470 3.512981 2.142696 3.189859 3.427620 4.687509 3.379665 1.083411 3.244913 3.873029 2.146792 3.379585 4.583100 4.277948 2.812655 4.679741 5.274442 3.802860 4.164207 3.670255 4.040297 5.263004 0.000000 2.848237 8.085273 2.870565 7.183014 4.942966 4.595351 4.730975 4.252579 5.831636 7.347757 5.547403 7.116891 6.401998 7.918185 3.416085 6.568715 8.062823 4.669637 2.150412 3.871172 7.413646 1.081508 3.409260 2.157999 4.270645 6.747596 6.207521 6.938597 8.430281 5.971320 8.629423 6.298738 8.860864 5.142086 4.954514 0.000000 5.620873 4.676787 2.877861 6.642477 4.904411 4.573367 4.189720 5.695577 5.151192 6.667660 5.148086 5.699784 5.119363 5.756800 3.412731 4.544500 5.254993 5.730036 3.862355 2.148524 4.610740 3.406759 1.082188 2.154893 4.751181 6.217857 4.705703 6.851258 7.656759 5.448747 6.489659 4.462434 5.686019 6.543634 2.478231 4.303722 0.000000 5.167816 9.024038 4.667799 7.065913 3.133606 5.405203 2.098497 2.155087 4.483844 8.138453 5.407425 8.001683 7.968713 8.240376 4.530521 8.162799 8.426667 3.142375 4.315011 4.534241 8.371671 4.068623 4.320245 4.061857 1.078703 5.090027 4.609969 8.224557 9.106917 8.033020 8.515365 8.378008 8.838886 4.172071 5.137190 4.376225 4.789579 0.000000 C17H13Cl3N4S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 398.6326999999998 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2035207 0.1402375 0.1027798 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= 1124 RedAO= T EigKep= 1.01D-06 NBF= 1124 NBsUse= 1119 1.00D-06 EigRej= 8.69D-07 NBFU= 1119 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= 1258 1258 1258 1258 1258 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -2653.80192295398 -2653.88029007870 -0.078367124718 -2653.88015108214 0.000138996554 -2653.88083696157 -0.000685879430 -2653.88089003063 -0.000053069058 -2653.88089448417 -0.000004453536 -2653.88089532710 -0.000000842931 -2653.88089534787 -0.000000020776 -2653.88089535690 -0.000000009027 -2653.88089535685 0.000000000046 -2653.88089535692 -0.000000000072 -2653.88089535696 -0.000000000031 -2653.88089536 12 2.645861470714e+03 -1.185771729055e+04 3.759711248644e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2827877360 LenY= 2826253010 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. PT54783.800S Sun Jul 25 01:05:02 2021 GINC-CIBELES2-318 PAULAPLA 25-Jul-2021 0 Single Point imibenconazole_trans CONF10 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2653.8808954 RMSD=5.465e-09 Dipole=-2.2746894,2.0640511,0.2281082 Quadrupole=-9.9200277,4.9998475,4.9201802,-9.8821823,0.7603838,3.2336569 PG=C01 [X(C17H13Cl3N4S1)] 0 2.3606342681 0.816583361 -2.5642743717 0 -3.9734756303 -3.104241367 1.1893756886 0 3.0550078139 -3.8288167571 0.1550297138 0 -1.5379337044 3.2712717271 -0.166850301 0 1.9405995065 1.9554783693 1.299945433 0 -0.0579850912 1.1591267876 -0.7788766504 0 2.4318356866 0.9631625775 2.0942800511 0 4.046902912 1.7629382554 0.72810894 0 0.5449415864 2.3642026263 1.3506004152 0 -2.716876925 2.3068481424 -1.222232895 0 -0.2256763487 2.097891232 0.0606653706 0 -3.0815325514 0.9678847107 -0.6367544719 0 -2.7798976075 -0.2057200217 -1.3318009917 0 -3.6899919604 0.8692910907 0.6189666431 0 0.7222956877 0.0258047035 -0.5219845037 0 -3.060687384 -1.4572433847 -0.78754062 0 -3.9754979531 -0.3716494558 1.1819974538 0 2.9159774549 2.4134318034 0.4945060147 0 1.8382596921 -0.2953833597 -1.3058479739 0 0.3156480664 -0.9013224294 0.4486248827 0 -3.646028997 -1.5217492655 0.4708163034 0 2.5658185694 -1.4625682919 -1.101873779 0 1.013055623 -2.0833032905 0.6567771624 0 2.1401938321 -2.3436090538 -0.1151030732 0 3.6915663383 0.8840257907 1.708767258 0 0.4994229191 3.4278122816 1.5924819051 0 0.0691711559 1.8191423344 2.1667640825 0 -2.2900356494 2.2040783383 -2.2180707671 0 -3.5818361684 2.971596765 -1.2823793336 0 -2.3010899196 -0.1470203658 -2.3015683849 0 -3.9312313956 1.7684526493 1.174775888 0 -2.8093675853 -2.3615581409 -1.3267124963 0 -4.4399520125 -0.4410925141 2.1574181182 0 2.7576125225 3.2032083275 -0.2225366394 0 -0.5646226545 -0.6786501994 1.0396586134 0 3.4404751567 -1.6739210509 -1.7018442539 0 0.6869831773 -2.7846436277 1.4136981094 0 4.3772039218 0.1782853581 2.1508447068