Gaussian 16 GINC-CIBELES03 PAULAPLA Optimization imibenconazole_trans CONF4 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-2568362/Gau-20453.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2568362/" chk=/home/paulapla/almacen/ADAMA/censo_results/imibenconazole_trans/water/CONF4 #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 CONF4 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 1.7303 1.7342 1.7313 1.8142 1.7518 1.3354 1.435 1.3341 1.259 1.3839 1.3067 1.3083 1.3468 1.5143 1.09 1.0908 1.5011 1.0917 1.0888 1.3902 1.3907 1.3863 1.082 1.3863 1.083 1.3953 1.3959 1.3851 1.0814 1.386 1.0813 1.0788 1.3853 1.3815 1.0814 1.3829 1.081 1.3859 1.0811 1.0785 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 38 101.4068 121.0354 109.9522 128.8607 127.4618 102.0507 102.0021 112.3142 109.2306 108.5911 110.4652 109.2597 106.8104 113.5818 103.7968 109.142 111.1677 111.3929 107.3277 119.7957 111.7713 128.433 120.1475 121.2275 118.6245 121.1959 119.866 118.9346 121.0276 120.2244 118.744 123.1712 118.888 117.5977 118.9986 120.1507 120.847 119.132 120.1591 120.7088 110.3758 122.9236 126.6755 119.3553 118.7818 121.8598 121.4677 118.6827 119.8495 119.4751 119.5077 121.0172 118.7786 120.2072 121.0126 119.2592 119.9046 120.834 119.2745 119.703 121.0222 115.6062 121.4124 122.9775 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 -63.7204 175.4224 61.2258 -3.9545 176.0843 -176.3166 -0.4149 62.5253 -60.3931 -176.5286 -112.5255 124.5561 8.4206 1.0411 179.3265 176.5305 -5.184 177.8385 -2.2075 76.8927 -110.0011 -0.3337 -179.6321 -1.1369 -179.3424 0.9314 -179.7823 -144.7553 35.2877 -22.5346 157.5084 94.6839 -85.2731 125.5981 -54.6797 -117.7823 61.94 1.8688 -178.409 -179.9534 -0.6457 0.3171 179.6249 179.6985 0.4431 -0.5751 -179.8305 0.29 179.5894 -179.024 0.2754 0.2197 -179.6854 179.4859 -0.4192 -6.8861 173.7567 179.9244 0.5672 -174.8737 5.085 -1.3832 178.5755 179.2986 -0.6591 0.0042 -179.9535 -179.5491 0.4086 0.3554 -179.6869 -179.0496 0.499 0.3112 179.8598 1.3019 -179.2213 -178.6563 0.8205 179.7806 -0.4158 0.2357 -179.9607 179.428 -0.3748 -0.0439 -179.8466 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2806.1011792070 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= 1.19D-06 NBF= 660 NBsUse= 657 1.00D-06 EigRej= 9.66D-07 NBFU= 657 Berny optimization. local minimum Step number 20 out of a maximum of 201 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00265 0.00481 0.00726 0.00899 0.01443 0.01642 0.01679 0.01999 0.02175 0.02200 0.02224 0.02235 0.02246 0.02262 0.02271 0.02272 0.02275 0.02278 0.02279 0.02290 0.02300 0.02301 0.02311 0.02357 0.02435 0.02649 0.02729 0.04244 0.04891 0.05801 0.06414 0.06575 0.06877 0.07165 0.09313 0.10235 0.11759 0.13478 0.14305 0.15929 0.15956 0.15987 0.15999 0.16000 0.16002 0.16006 0.16016 0.16035 0.19757 0.21344 0.21964 0.22385 0.22674 0.23065 0.23118 0.23788 0.23814 0.24354 0.24599 0.24678 0.24972 0.24991 0.25004 0.25437 0.26038 0.27208 0.27929 0.29875 0.30906 0.31416 0.32163 0.32382 0.32614 0.34661 0.34800 0.34893 0.35052 0.35638 0.35745 0.35828 0.35829 0.35840 0.35864 0.35887 0.36136 0.36182 0.40294 0.42533 0.43292 0.43362 0.44110 0.44470 0.45868 0.47146 0.47593 0.47683 0.47928 0.48063 0.48330 0.48500 0.48824 0.50049 0.53391 0.56225 0.61204 0.63149 0.64729 0.89153 -1.26241049e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 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 3.32973 3.34288 3.33412 3.49369 3.34290 2.57181 2.74656 2.54149 2.40100 2.64894 2.49628 2.50436 2.57617 2.88886 2.06046 2.06134 2.84447 2.06258 2.05703 2.64122 2.64523 2.63453 2.04483 2.63001 2.04966 2.65023 2.65088 2.62593 2.04574 2.63056 2.04584 2.03754 2.62922 2.62217 2.04615 2.62335 2.04360 2.62975 2.04488 2.03836 1.78290 2.11860 1.91597 2.24714 2.16147 1.78796 1.79363 1.95623 1.90088 1.87847 1.93433 1.90729 1.88448 1.97084 1.79984 1.88621 1.94401 1.95701 1.89806 2.10576 1.96190 2.21552 2.10915 2.10118 2.07284 2.11186 2.08972 2.08156 2.11353 2.09095 2.07870 2.14978 2.07521 2.05452 2.07342 2.10421 2.10553 2.07186 2.10620 2.10513 1.92239 2.14235 2.21843 2.09391 2.06299 2.12629 2.11919 2.06717 2.09664 2.08070 2.07969 2.12279 2.06799 2.10091 2.11427 2.07651 2.10011 2.10656 2.07584 2.08648 2.12086 2.00466 2.12510 2.15340 -1.25629 2.92665 0.91880 -0.12054 3.01961 -3.09515 -0.00694 1.05342 -1.09333 -3.13214 -2.02375 2.11268 0.07387 0.01591 -3.12973 3.09907 -0.04657 3.10832 -0.03161 1.37780 -1.85810 -0.00413 -3.13894 -0.01702 3.12883 0.01334 -3.13517 -2.28239 0.85764 -0.15466 2.98538 1.92002 -1.22313 1.92032 -1.21619 -2.34724 0.79944 -0.21560 2.93107 -3.12851 0.00237 0.00808 3.13896 3.12718 -0.00942 -0.00944 3.13715 0.00178 3.13663 -3.12915 0.00569 0.00089 -3.14106 3.13752 -0.00443 -0.05402 3.09026 -3.10235 0.04193 -3.10021 0.06231 -0.04777 3.11475 3.13268 -0.01072 -0.00216 3.13762 -3.13400 0.00940 0.00795 -3.13183 3.13490 -0.01270 -0.00933 3.12625 0.02104 -3.11527 3.14135 0.00505 3.12673 -0.01925 -0.00880 3.12840 -3.13248 0.01353 0.00381 -3.13337 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -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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3.33411 3.49368 3.34288 2.57180 2.74656 2.54149 2.40101 2.64896 2.49628 2.50436 2.57617 2.88886 2.06047 2.06134 2.84447 2.06258 2.05703 2.64123 2.64523 2.63454 2.04482 2.63001 2.04966 2.65023 2.65088 2.62593 2.04574 2.63057 2.04584 2.03754 2.62923 2.62217 2.04615 2.62335 2.04360 2.62975 2.04488 2.03836 1.78289 2.11861 1.91597 2.24714 2.16142 1.78796 1.79363 1.95624 1.90088 1.87847 1.93434 1.90727 1.88447 1.97084 1.79983 1.88622 1.94400 1.95702 1.89806 2.10575 1.96192 2.21551 2.10916 2.10118 2.07284 2.11186 2.08972 2.08156 2.11353 2.09094 2.07870 2.14977 2.07521 2.05452 2.07342 2.10421 2.10553 2.07186 2.10620 2.10512 1.92240 2.14235 2.21843 2.09391 2.06299 2.12628 2.11919 2.06717 2.09664 2.08070 2.07969 2.12279 2.06799 2.10091 2.11427 2.07651 2.10011 2.10655 2.07584 2.08648 2.12085 2.00465 2.12511 2.15340 -1.25645 2.92651 0.91865 -0.12040 3.01969 -3.09517 -0.00696 1.05329 -1.09347 -3.13227 -2.02386 2.11255 0.07376 0.01596 -3.12972 3.09910 -0.04658 3.10822 -0.03163 1.37782 -1.85806 -0.00414 -3.13893 -0.01707 3.12884 0.01337 -3.13515 -2.28222 0.85775 -0.15447 2.98551 1.92019 -1.22302 1.92033 -1.21618 -2.34725 0.79942 -0.21561 2.93106 -3.12853 0.00237 0.00807 3.13897 3.12719 -0.00941 -0.00943 3.13715 0.00178 3.13664 -3.12917 0.00569 0.00088 -3.14107 3.13752 -0.00443 -0.05402 3.09029 -3.10238 0.04193 -3.10023 0.06229 -0.04777 3.11475 3.13269 -0.01072 -0.00215 3.13762 -3.13401 0.00940 0.00794 -3.13183 3.13493 -0.01268 -0.00934 3.12623 0.02103 -3.11527 3.14135 0.00505 3.12673 -0.01925 -0.00880 3.12841 -3.13247 0.01354 0.00381 -3.13337 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000005 0.000001 0.000714 0.000126 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.914890e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 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 1.762 1.769 1.7643 1.8488 1.769 1.3609 1.4534 1.3449 1.2706 1.4018 1.321 1.3253 1.3633 1.5287 1.0904 1.0908 1.5052 1.0915 1.0885 1.3977 1.3998 1.3941 1.0821 1.3917 1.0846 1.4024 1.4028 1.3896 1.0826 1.392 1.0826 1.0782 1.3913 1.3876 1.0828 1.3882 1.0814 1.3916 1.0821 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 38 102.1529 121.387 109.777 128.7519 123.8429 102.4426 102.7675 112.0836 108.9123 107.6284 110.8287 109.2795 107.9726 112.9208 103.1233 108.0716 111.3833 112.1287 108.7511 120.6512 112.4088 126.94 120.8454 120.3889 118.7651 121.0004 119.7321 119.2647 121.0961 119.8024 119.1009 123.1731 118.9006 117.7153 118.798 120.5626 120.6382 118.7088 120.6763 120.6148 110.1451 122.7478 127.1066 119.9722 118.2004 121.8273 121.4207 118.4399 120.1285 119.2153 119.1575 121.6271 118.487 120.3735 121.1386 118.975 120.3275 120.6968 118.9366 119.5467 121.5161 114.8583 121.7595 123.381 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -71.9799 167.6849 52.6432 -6.9063 173.011 -177.3392 -0.3975 60.3564 -62.6432 -179.4583 -115.9526 121.0478 4.2327 0.9116 -179.3201 177.5636 -2.6681 178.0935 -1.8109 78.9419 -106.4615 -0.2369 -179.8478 -0.9754 179.269 0.7642 -179.632 -130.7716 49.1394 -8.8611 171.0498 110.009 -70.08 110.0264 -69.6824 -134.4869 45.8044 -12.3532 167.9381 -179.2506 0.1359 0.4628 179.8493 179.174 -0.5399 -0.5408 179.7454 0.102 179.7154 -179.2874 0.326 0.0508 -179.9696 179.7667 -0.2538 -3.0949 177.0591 -177.7515 2.4025 -177.6288 3.5702 -2.7369 178.4621 179.4894 -0.6143 -0.1237 179.7726 -179.5649 0.5387 0.4555 -179.4408 179.6166 -0.7277 -0.5348 179.1209 1.2053 -178.4918 179.9864 0.2893 179.1486 -1.1029 -0.5043 179.2442 -179.4777 0.7753 0.2183 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0537567254 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 8.949930 0.000000 5.369220 8.481285 0.000000 4.677575 6.941954 8.467980 0.000000 3.847501 7.557635 6.019812 3.908244 0.000000 3.025190 6.169207 5.898057 2.616381 2.944989 0.000000 4.924931 6.661158 6.128018 4.286054 1.335383 3.346359 0.000000 4.733758 8.176888 4.873891 6.008773 2.169550 4.473030 2.245592 0.000000 3.515063 7.756119 6.915334 2.707308 1.434992 2.499640 2.412131 3.567155 0.000000 5.197918 6.013138 8.521898 1.814168 5.125001 2.822422 5.307617 7.008262 4.155816 0.000000 3.352952 6.756032 6.799607 1.751759 2.449979 1.258973 3.012343 4.419768 1.514294 2.759875 0.000000 5.797974 4.512114 8.116257 2.779108 5.220235 2.960425 5.048195 6.846026 4.608998 1.501104 3.220770 0.000000 5.771225 3.985100 7.386271 3.884964 5.671126 3.121050 5.470244 6.983005 5.280639 2.506449 3.850107 1.390243 0.000000 6.792719 3.987104 8.761300 3.253026 5.416915 3.813537 4.958647 6.994593 4.941585 2.520269 3.815791 1.390662 2.391470 0.000000 2.703324 6.362772 4.518973 3.960127 2.889401 1.383865 3.264215 3.740799 3.043552 4.137672 2.370544 4.033698 3.814987 4.814128 0.000000 6.727258 2.699962 7.353648 5.023031 6.252322 4.052357 5.787012 7.257534 6.130425 3.789693 4.833842 2.418896 1.386280 2.774735 4.435182 0.000000 7.625394 2.701121 8.740244 4.545142 6.015446 4.607438 5.295910 7.263123 5.833915 3.797796 4.802356 2.417315 2.771489 1.386346 5.321609 2.412032 0.000000 3.711191 8.381899 5.283180 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3.411314 2.156472 3.872078 4.844299 1.082557 3.408227 7.106350 6.071154 4.159383 2.153161 6.662007 4.960709 6.170209 6.298927 7.200717 7.331747 5.430038 4.722665 2.473595 4.956686 0.000000 9.150059 2.871469 10.590122 5.351464 6.944097 6.098142 6.019480 8.054037 6.891715 4.675850 6.005467 3.413056 3.874003 2.155553 6.985663 3.407723 1.082610 8.068738 8.367684 6.709175 2.155170 9.335178 7.862003 9.092338 6.822767 6.828851 7.915958 4.828632 5.542619 4.956050 2.471647 4.299981 0.000000 3.780923 9.310075 4.871485 5.513838 2.130762 4.123870 3.238930 2.154757 2.847342 6.712793 3.919848 6.981220 6.925368 7.681693 3.443783 7.563073 8.265163 1.078221 3.177534 3.883968 8.191829 3.372091 4.041541 3.785354 3.158840 3.578528 2.507589 7.634828 6.634014 6.647958 7.998564 7.791884 8.970381 0.000000 4.886190 5.173847 4.879295 4.701162 3.539119 2.611302 3.260249 3.916140 4.077055 4.611455 3.422120 3.981366 3.195020 4.736012 2.141709 3.336687 4.843143 3.905036 3.379296 1.082776 4.200624 3.872408 2.146181 3.380305 3.475437 4.915260 4.666427 5.681951 4.558553 3.035554 5.572167 3.309047 5.727220 4.554079 0.000000 2.839315 10.057151 2.868576 6.948264 5.045369 4.614294 5.999929 5.031433 5.230417 7.369307 5.292118 7.693637 7.137515 8.840224 3.418150 7.831333 9.420427 4.380150 2.151009 3.871085 8.943646 1.081427 3.408091 2.156213 5.926538 6.270337 4.673572 8.342083 6.753207 6.357970 9.433063 7.683568 10.374972 3.761191 4.953795 0.000000 5.623399 6.750442 2.878246 6.966502 4.779921 4.562004 4.676050 4.011289 5.673111 6.975259 5.425547 6.413309 5.455277 7.173066 3.412418 5.354909 7.109887 4.393371 3.861706 2.147725 6.243567 3.405265 1.082106 2.155221 4.176041 6.625660 5.953158 8.060125 6.741029 5.080128 8.033856 4.902716 7.925607 4.788636 2.477487 4.302189 0.000000 6.932431 6.625363 6.269026 6.125818 3.131451 5.158639 2.099631 2.154085 4.475822 6.935459 5.008160 6.356087 6.198012 6.409900 4.808723 6.094144 6.310415 3.141781 5.650639 4.143663 6.140425 5.884611 4.430593 5.313019 1.078655 4.797353 5.193732 7.843986 7.315057 6.478587 6.843088 6.307731 6.678463 4.171588 3.826998 6.755229 4.360675 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2186417 0.1116701 0.0959377 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= 676 675 676 676 676 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 2723.4963315403 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 -0.0487311895 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 2776.9980690278 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 -0.0540958835 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 2808.4116925097 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 -0.0536444389 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 2783.1674239017 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 -0.0513071141 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 2733.3324306551 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 -0.0490958410 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 2749.1474199415 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 -0.0510995593 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 2745.5349563690 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 -0.0516326687 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 2746.0377987099 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 -0.0517433797 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 2747.6738303405 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 -0.0517787515 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 2746.8487918984 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 -0.0517428921 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 2744.1457032497 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 -0.0516667206 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 2743.5685410913 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 -0.0516716681 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 2745.9171187247 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 -0.0517903937 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 2746.8148343357 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 -0.0518706865 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 2746.0996188519 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 -0.0518303100 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 2746.1257745038 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 -0.0518380820 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 2746.2042539195 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 -0.0518375218 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 2746.2797876612 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 -0.0518437477 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 2746.4896953316 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 -0.0518536319 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= 1.24D-06 NBF= 660 NBsUse= 657 1.00D-06 EigRej= 9.91D-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= 674 673 673 674 674 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -2653.19507629361 -2653.40997469895 -0.214898405339 -2653.73486625491 -0.324891555961 -2653.77061085709 -0.035744602187 -2653.79271542464 -0.022104567547 -2653.79321699087 -0.000501566225 -2653.79333292299 -0.000115932118 -2653.79334089218 -0.000007969193 -2653.79334169092 -0.000000798738 -2653.79334187525 -0.000000184329 -2653.79334188376 -0.000000008517 -2653.79334188606 -0.000000002297 -2653.79334188571 0.000000000345 -2653.79334188579 -0.000000000075 -2653.79334188580 -0.000000000010 -2653.79334188556 0.000000000242 -2653.79334189 16 2.647043635451e+03 -1.187420467630e+04 3.767315127821e+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. -6.34411924e-01 -2.33139486e+00 -7.79036466e-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 0.000679892 0.008602326 0.011833824 -0.000959885 -0.009845776 -0.011351865 0.010005913 -0.011154820 -0.000035040 -0.001661415 0.012543478 0.000644873 -0.000627524 0.006841614 0.009835817 -0.005846346 -0.006778366 0.001606836 -0.012406528 0.001671287 -0.013110984 0.012592291 -0.008028990 -0.003134009 -0.001057392 0.007575935 0.004504759 -0.006265385 -0.002595645 0.003969577 0.001798034 0.006680419 0.000211015 -0.001771779 0.000474354 0.001790490 -0.000043466 -0.002306509 0.004362973 -0.000674456 0.004509146 -0.002085305 0.000681208 -0.002145360 -0.001201852 0.000018567 -0.004732533 0.002050043 -0.000561403 0.002743995 -0.004590925 0.006911472 0.005454180 0.015574061 0.000995385 -0.004637183 -0.002942644 -0.003125984 -0.001622985 -0.004277879 0.000694670 0.004806200 0.005667013 0.003183714 -0.000432533 0.004246899 -0.001261653 -0.002729933 -0.004618494 -0.004727613 0.005228122 0.000161081 0.003464983 -0.008881239 -0.017218595 -0.000264444 0.000329247 -0.001390967 0.000482193 -0.001035729 0.001011613 -0.000596435 0.001190132 -0.000616439 0.000892086 -0.000512975 0.000309364 0.000416246 0.000018923 0.001080124 -0.000117872 0.000918404 0.000164920 0.000105176 -0.001131738 -0.000487156 -0.000199217 -0.000203321 -0.001204886 -0.000953354 -0.000104120 0.000216776 -0.000727144 0.000556343 -0.000522496 0.000483029 -0.000012583 0.000441155 0.000536731 -0.000869892 -0.000542146 -0.000092291 -0.000381873 -0.000351530 0.017218595 0.005018873 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2653.79912656808 -2653.79914214983 -0.000015581752 -2653.79914218449 -0.000000034660 -2653.79914228274 -0.000000098248 -2653.79914229042 -0.000000007682 -2653.79914229231 -0.000000001887 -2653.79914229193 0.000000000378 -2653.79914229227 -0.000000000342 -2653.79914229191 0.000000000365 -2653.79914229218 -0.000000000270 -2653.79914229 10 2.646224626792e+03 -1.175396467792e+04 3.707496963936e+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) PT130786.300S Sat Jul 24 13:24:18 2021 -3.07346097e-01 -2.20680601e+00 -5.65850638e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -2653.7991423 2.448E-9 2.488E-6 -3.9224166,7.110384,-3.1879674,0.5593232,0.3469023,2.6947658 C01 [X(C17H13Cl3N4S1)] -0.8656735 1.646195 1.351034 0.000003099 -0.000001300 -0.000002631 -0.000003426 0.000002409 0.000002472 0.000000262 -0.000000940 -0.000005112 -0.000001754 -0.000002360 -0.000001847 -0.000001020 0.000003183 -0.000003065 -0.000007168 0.000002195 0.000005417 -0.000000008 -0.000000660 0.000001324 0.000001191 0.000003851 -0.000003872 0.000003382 -0.000002383 -0.000001138 0.000004571 -0.000001102 0.000005061 0.000001688 0.000004062 0.000001536 -0.000000751 0.000000328 0.000001577 0.000000023 0.000001207 0.000003055 -0.000000421 0.000001799 0.000003739 0.000007052 -0.000006378 -0.000004333 -0.000000926 0.000000049 0.000001673 -0.000002097 0.000002510 0.000003186 -0.000002312 -0.000002649 -0.000002040 -0.000001985 0.000000460 -0.000001474 -0.000000035 0.000001079 -0.000001850 -0.000002013 0.000000144 0.000000994 0.000002742 -0.000002931 -0.000002951 -0.000001154 -0.000000372 -0.000003824 0.000002091 -0.000000902 -0.000001857 -0.000003073 -0.000001644 -0.000001187 0.000001428 0.000000194 0.000000808 0.000001790 -0.000001724 0.000001841 0.000002123 0.000000501 0.000003785 0.000000712 -0.000001442 0.000002932 0.000000032 0.000000113 0.000000943 -0.000000807 0.000001176 0.000004214 -0.000001385 0.000000756 0.000000756 -0.000002764 0.000001644 0.000003534 0.000000872 -0.000000655 -0.000002461 -0.000000162 0.000000314 -0.000000981 0.000002682 -0.000001578 -0.000003476 -0.000000347 -0.000000027 -0.000002803 -0.000002133 0.000001073 -0.000001943 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-CIBELES03 PAULAPLA Optimization imibenconazole_trans CONF4 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 CONF4 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/CONF4/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 1.762 1.769 1.7643 1.8488 1.769 1.3609 1.4534 1.3449 1.2706 1.4018 1.321 1.3253 1.3633 1.5287 1.0904 1.0908 1.5052 1.0915 1.0885 1.3977 1.3998 1.3941 1.0821 1.3917 1.0846 1.4024 1.4028 1.3896 1.0826 1.392 1.0826 1.0782 1.3913 1.3876 1.0828 1.3882 1.0814 1.3916 1.0821 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 38 102.1529 121.387 109.777 128.7519 123.8429 102.4426 102.7675 112.0836 108.9123 107.6284 110.8287 109.2795 107.9726 112.9208 103.1233 108.0716 111.3833 112.1287 108.7511 120.6512 112.4088 126.94 120.8454 120.3889 118.7651 121.0004 119.7321 119.2647 121.0961 119.8024 119.1009 123.1731 118.9006 117.7153 118.798 120.5626 120.6382 118.7088 120.6763 120.6148 110.1451 122.7478 127.1066 119.9722 118.2004 121.8273 121.4207 118.4399 120.1285 119.2153 119.1575 121.6271 118.487 120.3735 121.1386 118.975 120.3275 120.6968 118.9366 119.5467 121.5161 114.8583 121.7595 123.381 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 -71.9799 167.6849 52.6432 -6.9063 173.011 -177.3392 -0.3975 60.3564 -62.6432 -179.4583 -115.9526 121.0478 4.2327 0.9116 -179.3201 177.5636 -2.6681 178.0935 -1.8109 78.9419 -106.4615 -0.2369 -179.8478 -0.9754 179.269 0.7642 -179.632 -130.7716 49.1394 -8.8611 171.0498 110.009 -70.08 110.0264 -69.6824 -134.4869 45.8044 -12.3532 167.9381 -179.2506 0.1359 0.4628 179.8493 179.174 -0.5399 -0.5408 179.7454 0.102 179.7154 -179.2874 0.326 0.0508 -179.9696 179.7667 -0.2538 -3.0949 177.0591 -177.7515 2.4025 -177.6288 3.5702 -2.7369 178.4621 179.4894 -0.6143 -0.1237 179.7726 -179.5649 0.5387 0.4555 -179.4408 179.6166 -0.7277 -0.5348 179.1209 1.2053 -178.4918 179.9864 0.2893 179.1486 -1.1029 -0.5043 179.2442 -179.4777 0.7753 0.2183 -179.5288 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00297 0.00347 0.00602 0.00710 0.00908 0.01288 0.01559 0.01682 0.01717 0.01738 0.01761 0.01877 0.02004 0.02200 0.02285 0.02300 0.02428 0.02467 0.02555 0.02624 0.02666 0.02687 0.02877 0.02890 0.02913 0.03095 0.03732 0.04188 0.04882 0.04990 0.05607 0.05850 0.07253 0.07284 0.08954 0.09041 0.09964 0.11144 0.11177 0.11183 0.11476 0.11567 0.11830 0.12016 0.12125 0.12544 0.12651 0.13423 0.14248 0.15068 0.15293 0.15468 0.16241 0.17169 0.17622 0.18035 0.18299 0.19152 0.19291 0.19430 0.19592 0.20387 0.20679 0.21343 0.22597 0.22945 0.24519 0.24950 0.24984 0.25232 0.25367 0.27744 0.29305 0.31710 0.32457 0.32686 0.33911 0.34064 0.34715 0.34859 0.35580 0.35861 0.36016 0.36156 0.36209 0.36247 0.36399 0.36798 0.37153 0.37243 0.37525 0.39949 0.41084 0.41769 0.41840 0.42339 0.44227 0.45426 0.46208 0.46268 0.46576 0.47219 0.48778 0.50372 0.50812 0.54917 0.60110 0.86707 Angle between quadratic step and forces= 68.81 degrees. 1 2 0.00013623 0.00000001 0.00000000 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 3.32973 3.34288 3.33412 3.49369 3.34290 2.57181 2.74656 2.54149 2.40100 2.64894 2.49628 2.50436 2.57617 2.88886 2.06046 2.06134 2.84447 2.06258 2.05703 2.64122 2.64523 2.63453 2.04483 2.63001 2.04966 2.65023 2.65088 2.62593 2.04574 2.63056 2.04584 2.03754 2.62922 2.62217 2.04615 2.62335 2.04360 2.62975 2.04488 2.03836 1.78290 2.11860 1.91597 2.24714 2.16147 1.78796 1.79363 1.95623 1.90088 1.87847 1.93433 1.90729 1.88448 1.97084 1.79984 1.88621 1.94401 1.95701 1.89806 2.10576 1.96190 2.21552 2.10915 2.10118 2.07284 2.11186 2.08972 2.08156 2.11353 2.09095 2.07870 2.14978 2.07521 2.05452 2.07342 2.10421 2.10553 2.07186 2.10620 2.10513 1.92239 2.14235 2.21843 2.09391 2.06299 2.12629 2.11919 2.06717 2.09664 2.08070 2.07969 2.12279 2.06799 2.10091 2.11427 2.07651 2.10011 2.10656 2.07584 2.08648 2.12086 2.00466 2.12510 2.15340 -1.25629 2.92665 0.91880 -0.12054 3.01961 -3.09515 -0.00694 1.05342 -1.09333 -3.13214 -2.02375 2.11268 0.07387 0.01591 -3.12973 3.09907 -0.04657 3.10832 -0.03161 1.37780 -1.85810 -0.00413 -3.13894 -0.01702 3.12883 0.01334 -3.13517 -2.28239 0.85764 -0.15466 2.98538 1.92002 -1.22313 1.92032 -1.21619 -2.34724 0.79944 -0.21560 2.93107 -3.12851 0.00237 0.00808 3.13896 3.12718 -0.00942 -0.00944 3.13715 0.00178 3.13663 -3.12915 0.00569 0.00089 -3.14106 3.13752 -0.00443 -0.05402 3.09026 -3.10235 0.04193 -3.10021 0.06231 -0.04777 3.11475 3.13268 -0.01072 -0.00216 3.13762 -3.13400 0.00940 0.00795 -3.13183 3.13490 -0.01270 -0.00933 3.12625 0.02104 -3.11527 3.14135 0.00505 3.12673 -0.01925 -0.00880 3.12840 -3.13248 0.01353 0.00381 -3.13337 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 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-0.00001 -0.00000 0.00000 0.00001 0.00002 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00003 0.00002 -0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 0.00001 0.00001 0.00002 0.00002 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00002 -0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00003 0.00000 -0.00000 -0.00000 -0.00000 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 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00006 0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00001 -0.00002 -0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00000 -0.00000 -0.00001 0.00002 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00009 -0.00008 -0.00008 0.00012 0.00011 -0.00001 -0.00001 -0.00016 -0.00018 -0.00018 -0.00016 -0.00018 -0.00018 0.00003 0.00000 0.00003 0.00001 -0.00009 -0.00009 0.00009 0.00011 -0.00001 0.00000 -0.00003 -0.00001 0.00002 0.00001 0.00015 0.00015 0.00017 0.00017 0.00016 0.00016 0.00008 0.00007 0.00007 0.00006 0.00006 0.00005 -0.00001 -0.00001 -0.00001 0.00000 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00003 0.00001 -0.00004 -0.00001 -0.00000 0.00000 0.00001 0.00002 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00003 0.00002 -0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 0.00001 0.00001 0.00002 0.00002 -0.00000 -0.00001 -0.00001 -0.00001 3.32972 3.34287 3.33411 3.49368 3.34288 2.57180 2.74655 2.54149 2.40101 2.64897 2.49628 2.50436 2.57617 2.88886 2.06047 2.06134 2.84447 2.06258 2.05703 2.64122 2.64522 2.63454 2.04482 2.63001 2.04966 2.65022 2.65087 2.62593 2.04574 2.63057 2.04584 2.03754 2.62923 2.62217 2.04615 2.62335 2.04360 2.62975 2.04488 2.03836 1.78289 2.11862 1.91597 2.24713 2.16141 1.78796 1.79363 1.95623 1.90089 1.87847 1.93434 1.90727 1.88447 1.97084 1.79983 1.88622 1.94400 1.95701 1.89806 2.10575 1.96193 2.21551 2.10915 2.10118 2.07284 2.11186 2.08972 2.08156 2.11352 2.09095 2.07871 2.14976 2.07522 2.05453 2.07342 2.10422 2.10553 2.07186 2.10620 2.10512 1.92239 2.14235 2.21843 2.09391 2.06299 2.12629 2.11919 2.06717 2.09664 2.08070 2.07969 2.12279 2.06798 2.10092 2.11427 2.07651 2.10012 2.10655 2.07584 2.08648 2.12086 2.00465 2.12511 2.15340 -1.25638 2.92658 0.91872 -0.12042 3.01973 -3.09516 -0.00695 1.05326 -1.09351 -3.13232 -2.02392 2.11250 0.07369 0.01594 -3.12972 3.09910 -0.04656 3.10823 -0.03169 1.37789 -1.85800 -0.00414 -3.13893 -0.01705 3.12883 0.01336 -3.13516 -2.28225 0.85779 -0.15448 2.98555 1.92018 -1.22297 1.92040 -1.21612 -2.34717 0.79950 -0.21555 2.93112 -3.12853 0.00237 0.00807 3.13896 3.12719 -0.00941 -0.00943 3.13715 0.00178 3.13663 -3.12916 0.00569 0.00088 -3.14107 3.13752 -0.00443 -0.05404 3.09027 -3.10239 0.04192 -3.10021 0.06231 -0.04775 3.11477 3.13269 -0.01072 -0.00215 3.13762 -3.13401 0.00940 0.00795 -3.13183 3.13493 -0.01268 -0.00933 3.12624 0.02103 -3.11527 3.14135 0.00505 3.12674 -0.01924 -0.00879 3.12842 -3.13248 0.01353 0.00380 -3.13338 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000005 0.000001 0.000533 0.000136 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.968230e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 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 1.762 1.769 1.7643 1.8488 1.769 1.3609 1.4534 1.3449 1.2706 1.4018 1.321 1.3253 1.3633 1.5287 1.0904 1.0908 1.5052 1.0915 1.0885 1.3977 1.3998 1.3941 1.0821 1.3917 1.0846 1.4024 1.4028 1.3896 1.0826 1.392 1.0826 1.0782 1.3913 1.3876 1.0828 1.3882 1.0814 1.3916 1.0821 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 38 102.1529 121.387 109.777 128.7519 123.8429 102.4426 102.7675 112.0836 108.9123 107.6284 110.8287 109.2795 107.9726 112.9208 103.1233 108.0716 111.3833 112.1287 108.7511 120.6512 112.4088 126.94 120.8454 120.3889 118.7651 121.0004 119.7321 119.2647 121.0961 119.8024 119.1009 123.1731 118.9006 117.7153 118.798 120.5626 120.6382 118.7088 120.6763 120.6148 110.1451 122.7478 127.1066 119.9722 118.2004 121.8273 121.4207 118.4399 120.1285 119.2153 119.1575 121.6271 118.487 120.3735 121.1386 118.975 120.3275 120.6968 118.9366 119.5467 121.5161 114.8583 121.7595 123.381 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -71.9799 167.6849 52.6432 -6.9063 173.011 -177.3392 -0.3975 60.3564 -62.6432 -179.4583 -115.9526 121.0478 4.2327 0.9116 -179.3201 177.5636 -2.6681 178.0935 -1.8109 78.9419 -106.4615 -0.2369 -179.8478 -0.9754 179.269 0.7642 -179.632 -130.7716 49.1394 -8.8611 171.0498 110.009 -70.08 110.0264 -69.6824 -134.4869 45.8044 -12.3532 167.9381 -179.2506 0.1359 0.4628 179.8493 179.174 -0.5399 -0.5408 179.7454 0.102 179.7154 -179.2874 0.326 0.0508 -179.9696 179.7667 -0.2538 -3.0949 177.0591 -177.7515 2.4025 -177.6288 3.5702 -2.7369 178.4621 179.4894 -0.6143 -0.1237 179.7726 -179.5649 0.5387 0.4555 -179.4408 179.6166 -0.7277 -0.5348 179.1209 1.2053 -178.4918 179.9864 0.2893 179.1486 -1.1029 -0.5043 179.2442 -179.4777 0.7753 0.2183 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2746.4896953316 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 -0.0518536319 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 9.551582 0.000000 5.421491 9.578791 0.000000 4.730299 6.971054 8.507099 0.000000 4.243180 7.607861 5.970796 3.863271 0.000000 3.070932 6.591639 5.957670 2.652415 3.018923 0.000000 5.390680 6.616383 6.416396 4.126572 1.360941 3.492594 0.000000 5.429251 8.103417 4.983818 5.969404 2.189223 4.605399 2.262183 0.000000 3.610894 7.924075 6.729998 2.743739 1.453415 2.507165 2.454575 3.605629 0.000000 5.302010 6.057507 8.733810 1.848784 5.118605 2.900374 5.185371 6.999459 4.224615 0.000000 3.421858 6.985609 6.781033 1.768985 2.473875 1.270555 3.036335 4.478933 1.528719 2.815015 0.000000 6.084001 4.552414 8.566737 2.802019 5.232629 3.212845 4.939123 6.818049 4.721953 1.505227 3.363169 0.000000 5.966803 4.025169 7.695355 3.793893 5.391547 3.132846 5.075120 6.644177 5.131658 2.525185 3.754983 1.397676 0.000000 7.275127 4.023478 9.534812 3.396221 5.728580 4.323879 5.164603 7.242687 5.337127 2.521282 4.214677 1.399793 2.407465 0.000000 2.746013 6.999721 4.557387 3.991706 2.956816 1.401760 3.533403 3.930896 2.970744 4.254588 2.358600 4.358666 3.919945 5.435345 0.000000 7.054833 2.731266 7.897432 4.950057 6.003940 4.189173 5.416755 6.903144 6.030840 3.811044 4.816198 2.429874 1.394136 2.789526 4.704053 0.000000 8.198573 2.732494 9.711945 4.647727 6.309094 5.147075 5.499879 7.484329 6.206065 3.807268 5.183829 2.430784 2.791406 1.391743 6.034266 2.428457 0.000000 4.289876 8.405123 5.088924 5.107145 1.344897 3.809833 2.213487 1.325251 2.523537 6.275938 3.555834 6.362922 6.319058 6.934896 3.245285 6.840788 7.416446 0.000000 1.762015 8.359048 4.012153 4.851099 3.540310 2.466399 4.446986 4.281243 3.470443 5.248304 3.208110 5.593723 5.178593 6.736370 1.402442 6.016314 7.409196 3.426622 0.000000 4.034229 6.232927 4.020346 4.868524 3.339869 2.415241 3.459309 3.643634 3.847277 4.938061 3.335471 4.604724 3.870213 5.521153 1.402784 4.237306 5.795169 3.448561 2.400950 0.000000 8.080171 1.768975 8.931631 5.278690 6.417246 5.068224 5.603241 7.306725 6.495786 4.288613 5.417464 2.783466 2.396041 2.394986 5.697445 1.389583 1.392034 7.354875 7.071736 5.207422 0.000000 2.712463 8.985403 2.722162 6.198390 4.293056 3.738022 5.123539 4.347655 4.564281 6.555007 4.504084 6.752315 6.157029 7.864070 2.441445 6.798438 8.386831 3.756191 1.391324 2.789677 7.888016 0.000000 4.541330 7.025410 2.733311 6.205837 4.117331 3.697588 4.274750 3.703586 4.851128 6.302355 4.589186 5.945818 5.090713 6.835913 2.433658 5.268921 6.981859 3.765797 2.779601 1.387590 6.249027 2.425572 0.000000 4.002377 8.378114 1.764338 6.754605 4.517747 4.193386 5.023919 4.050006 5.132019 6.985210 5.044144 6.881655 6.102364 7.886457 2.793207 6.463553 8.181390 3.890849 2.388594 2.394326 7.514133 1.388216 1.391602 0.000000 5.936914 6.983379 5.830648 5.406840 2.090892 4.370593 1.320974 1.363253 3.488985 6.357109 4.153877 5.985367 5.893870 6.210155 4.009395 6.028895 6.339779 2.100779 4.760332 3.589086 6.237246 5.085631 3.987295 4.716591 0.000000 4.510986 8.210073 7.766154 2.670537 2.080522 3.361070 2.764182 4.178412 1.090351 4.408583 2.170535 4.965038 5.619717 5.353075 4.016399 6.506343 6.273279 3.208639 4.547293 4.828038 6.777451 5.641568 5.863900 6.196506 3.897003 0.000000 2.912424 8.872119 6.532427 3.384854 2.064592 2.900766 3.325481 3.904456 1.090813 4.824438 2.151284 5.507890 5.847760 6.259416 3.124845 6.829270 7.185794 2.626744 3.158033 4.198365 7.420233 4.201035 5.029739 5.010021 4.140368 1.764292 0.000000 6.109266 6.540231 9.805661 2.350663 6.010288 3.945648 6.064648 7.967710 5.011966 1.091470 3.715961 2.157555 3.323477 2.756592 5.315394 4.508951 4.104312 7.215584 6.240878 6.029528 4.798770 7.571956 7.392823 8.055771 7.286416 5.018147 5.579110 0.000000 4.662103 6.550872 8.260462 2.418978 5.319070 2.646271 5.576876 7.133755 4.394072 1.088533 2.904740 2.164489 2.649447 3.426110 3.891651 4.038501 4.589015 6.333586 4.713622 4.702018 4.809588 6.005576 5.992881 6.534278 6.664369 4.776465 4.794185 1.772021 0.000000 5.246256 4.873415 7.050087 3.975583 5.389667 2.743422 5.305710 6.606651 5.077145 2.728979 3.650947 2.150468 1.082075 3.390549 3.371095 2.142290 3.873457 6.181456 4.481900 3.450504 3.375469 5.428843 4.602740 5.463059 6.060985 5.721873 5.621594 3.610048 2.407634 0.000000 7.645185 4.872898 10.309187 3.276574 5.983628 4.836687 5.464391 7.652465 5.447233 2.723861 4.461136 2.155234 3.393069 1.084633 6.056574 3.874142 2.140490 7.269609 7.295467 6.292522 3.376434 8.496917 7.638715 8.625491 6.606732 5.252323 6.367822 2.624077 3.769740 4.291121 0.000000 7.265247 2.870800 7.450587 5.809356 6.442513 4.617354 5.879673 7.070144 6.606384 4.680406 5.433043 3.411314 2.156472 3.872078 4.844299 1.082557 3.408227 7.106350 6.071154 4.159383 2.153161 6.662007 4.960709 6.170209 6.298927 7.200717 7.331747 5.430038 4.722665 2.473595 4.956686 0.000000 9.150059 2.871469 10.590122 5.351464 6.944097 6.098142 6.019480 8.054037 6.891715 4.675850 6.005467 3.413056 3.874003 2.155553 6.985663 3.407723 1.082610 8.068738 8.367684 6.709175 2.155170 9.335178 7.862003 9.092338 6.822767 6.828851 7.915958 4.828632 5.542619 4.956050 2.471647 4.299981 0.000000 3.780923 9.310075 4.871485 5.513838 2.130762 4.123870 3.238930 2.154757 2.847342 6.712793 3.919848 6.981220 6.925368 7.681693 3.443783 7.563073 8.265163 1.078221 3.177534 3.883968 8.191829 3.372091 4.041541 3.785354 3.158840 3.578528 2.507589 7.634828 6.634014 6.647958 7.998564 7.791884 8.970381 0.000000 4.886190 5.173847 4.879295 4.701162 3.539119 2.611302 3.260249 3.916140 4.077055 4.611455 3.422120 3.981366 3.195020 4.736012 2.141709 3.336687 4.843143 3.905036 3.379296 1.082776 4.200624 3.872408 2.146181 3.380305 3.475437 4.915260 4.666427 5.681951 4.558553 3.035554 5.572167 3.309047 5.727220 4.554079 0.000000 2.839315 10.057151 2.868576 6.948264 5.045369 4.614294 5.999929 5.031433 5.230417 7.369307 5.292118 7.693637 7.137515 8.840224 3.418150 7.831333 9.420427 4.380150 2.151009 3.871085 8.943646 1.081427 3.408091 2.156213 5.926538 6.270337 4.673572 8.342083 6.753207 6.357970 9.433063 7.683568 10.374972 3.761191 4.953795 0.000000 5.623399 6.750442 2.878246 6.966502 4.779921 4.562004 4.676050 4.011289 5.673111 6.975259 5.425547 6.413309 5.455277 7.173066 3.412418 5.354909 7.109887 4.393371 3.861706 2.147725 6.243567 3.405265 1.082106 2.155221 4.176041 6.625660 5.953158 8.060125 6.741029 5.080128 8.033856 4.902716 7.925607 4.788636 2.477487 4.302189 0.000000 6.932431 6.625363 6.269026 6.125818 3.131451 5.158639 2.099631 2.154085 4.475822 6.935459 5.008160 6.356087 6.198012 6.409900 4.808723 6.094144 6.310415 3.141781 5.650639 4.143663 6.140425 5.884611 4.430593 5.313019 1.078655 4.797353 5.193732 7.843986 7.315057 6.478587 6.843088 6.307731 6.678463 4.171588 3.826998 6.755229 4.360675 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2186417 0.1116701 0.0959377 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= 1.24D-06 NBF= 660 NBsUse= 657 1.00D-06 EigRej= 9.91D-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= 674 673 673 674 674 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -2653.79914229208 -2653.79914229 1 2.646224627057e+03 -1.175396467858e+04 3.707496964332e+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= 770000000 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= 3.94D+02 5.32D+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= 6.85D+01 1.21D+00. 114 vectors produced by pass 2 Test12= 5.80D-14 1.00D-09 XBig12= 5.87D-01 5.72D-02. 114 vectors produced by pass 3 Test12= 5.80D-14 1.00D-09 XBig12= 3.67D-03 5.16D-03. 114 vectors produced by pass 4 Test12= 5.80D-14 1.00D-09 XBig12= 1.16D-05 2.77D-04. 114 vectors produced by pass 5 Test12= 5.80D-14 1.00D-09 XBig12= 2.58D-08 1.29D-05. 64 vectors produced by pass 6 Test12= 5.80D-14 1.00D-09 XBig12= 4.82D-11 4.58D-07. 5 vectors produced by pass 7 Test12= 5.80D-14 1.00D-09 XBig12= 6.54D-14 2.07D-08. 1 vectors produced by pass 8 Test12= 5.80D-14 1.00D-09 XBig12= 1.02D-16 1.39D-09. InvSVY: IOpt=1 It= 1 EMax= 1.96D-14 Solved reduced A of dimension 754 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 406.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 442.269 25.260 477.042 -41.102 18.202 300.492 469.073 24.446 527.895 -50.006 18.667 328.973 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT69319.300S Sat Jul 24 14:36:36 2021 -3.07345928e-01 -2.20680623e+00 -5.65850697e-01 4.42268597e+02 2.52600565e+01 4.77042268e+02 -4.11022685e+01 1.82024373e+01 3.00492312e+02 -0.0033 -0.0031 -0.0026 1.1433 5.9993 8.9646 12.2656 18.8266 31.2271 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 11.6849 18.2069 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16.702120 F4 water ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -2653.7991423 3.494E-9 2.489E-6 0.2715299 0.2939889 -2653.5051534 -2653.5042092 -2653.5839816 -3.9224146,7.1103815,-3.187967,0.5593221,0.3469001,2.6947653 C01 [X(C17H13Cl3N4S1)] -0.8656734 1.6461951 1.3510342 -0.1097725 0.056031 0.0412892 0.0611525 -0.4915807 -0.480288 0.076781 -0.4374862 -0.6542325 -0.1287415 -0.0582304 -0.108405 -0.0931944 -0.5018077 -0.4927566 -0.1582954 -0.4878679 -0.8487428 -0.6732908 0.5735481 -0.0518327 0.5363136 -0.6449914 0.0142164 -0.044658 0.0075459 -0.1422017 -0.861655 0.4043537 -0.2491317 0.3609988 -0.4765991 -0.0584198 -0.0141555 -0.1021651 -0.2006442 -0.4272593 0.0284165 0.2201752 0.2481559 -0.3820366 -0.2013375 0.4421579 -0.2306198 -0.3651325 -1.4618333 0.7095119 -0.1811797 1.2324191 -1.9652548 0.3879185 -0.2465609 0.3275055 -0.5039591 -0.7319362 0.1749484 0.0307303 0.1257238 -0.3296127 0.0749172 -0.2650081 0.1150867 -0.1637285 -0.7153015 0.1055405 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0.000002408 0.000002471 0.000000263 -0.000000943 -0.000005114 -0.000001760 -0.000002361 -0.000001847 -0.000001020 0.000003196 -0.000003052 -0.000007165 0.000002187 0.000005420 -0.000000018 -0.000000662 0.000001308 0.000001175 0.000003859 -0.000003871 0.000003380 -0.000002389 -0.000001135 0.000004572 -0.000001103 0.000005060 0.000001682 0.000004078 0.000001534 -0.000000752 0.000000327 0.000001567 0.000000022 0.000001220 0.000003062 -0.000000417 0.000001798 0.000003752 0.000007066 -0.000006389 -0.000004326 -0.000000924 0.000000046 0.000001683 -0.000002100 0.000002518 0.000003187 -0.000002296 -0.000002664 -0.000002055 -0.000001987 0.000000454 -0.000001481 -0.000000048 0.000001092 -0.000001847 -0.000002014 0.000000135 0.000000978 0.000002731 -0.000002921 -0.000002948 -0.000001158 -0.000000369 -0.000003830 0.000002107 -0.000000908 -0.000001846 -0.000003054 -0.000001651 -0.000001181 0.000001427 0.000000198 0.000000807 0.000001793 -0.000001724 0.000001845 0.000002126 0.000000500 0.000003785 0.000000712 -0.000001440 0.000002931 0.000000032 0.000000113 0.000000942 -0.000000807 0.000001175 0.000004213 -0.000001385 0.000000753 0.000000755 -0.000002764 0.000001643 0.000003533 0.000000871 -0.000000654 -0.000002459 -0.000000162 0.000000314 -0.000000981 0.000002681 -0.000001578 -0.000003479 -0.000000346 -0.000000030 -0.000002806 -0.000002135 0.000001075 -0.000001940 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 CONF4 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 2746.4896953316 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 -0.0518536319 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 9.551582 0.000000 5.421491 9.578791 0.000000 4.730299 6.971054 8.507099 0.000000 4.243180 7.607861 5.970796 3.863271 0.000000 3.070932 6.591639 5.957670 2.652415 3.018923 0.000000 5.390680 6.616383 6.416396 4.126572 1.360941 3.492594 0.000000 5.429251 8.103417 4.983818 5.969404 2.189223 4.605399 2.262183 0.000000 3.610894 7.924075 6.729998 2.743739 1.453415 2.507165 2.454575 3.605629 0.000000 5.302010 6.057507 8.733810 1.848784 5.118605 2.900374 5.185371 6.999459 4.224615 0.000000 3.421858 6.985609 6.781033 1.768985 2.473875 1.270555 3.036335 4.478933 1.528719 2.815015 0.000000 6.084001 4.552414 8.566737 2.802019 5.232629 3.212845 4.939123 6.818049 4.721953 1.505227 3.363169 0.000000 5.966803 4.025169 7.695355 3.793893 5.391547 3.132846 5.075120 6.644177 5.131658 2.525185 3.754983 1.397676 0.000000 7.275127 4.023478 9.534812 3.396221 5.728580 4.323879 5.164603 7.242687 5.337127 2.521282 4.214677 1.399793 2.407465 0.000000 2.746013 6.999721 4.557387 3.991706 2.956816 1.401760 3.533403 3.930896 2.970744 4.254588 2.358600 4.358666 3.919945 5.435345 0.000000 7.054833 2.731266 7.897432 4.950057 6.003940 4.189173 5.416755 6.903144 6.030840 3.811044 4.816198 2.429874 1.394136 2.789526 4.704053 0.000000 8.198573 2.732494 9.711945 4.647727 6.309094 5.147075 5.499879 7.484329 6.206065 3.807268 5.183829 2.430784 2.791406 1.391743 6.034266 2.428457 0.000000 4.289876 8.405123 5.088924 5.107145 1.344897 3.809833 2.213487 1.325251 2.523537 6.275938 3.555834 6.362922 6.319058 6.934896 3.245285 6.840788 7.416446 0.000000 1.762015 8.359048 4.012153 4.851099 3.540310 2.466399 4.446986 4.281243 3.470443 5.248304 3.208110 5.593723 5.178593 6.736370 1.402442 6.016314 7.409196 3.426622 0.000000 4.034229 6.232927 4.020346 4.868524 3.339869 2.415241 3.459309 3.643634 3.847277 4.938061 3.335471 4.604724 3.870213 5.521153 1.402784 4.237306 5.795169 3.448561 2.400950 0.000000 8.080171 1.768975 8.931631 5.278690 6.417246 5.068224 5.603241 7.306725 6.495786 4.288613 5.417464 2.783466 2.396041 2.394986 5.697445 1.389583 1.392034 7.354875 7.071736 5.207422 0.000000 2.712463 8.985403 2.722162 6.198390 4.293056 3.738022 5.123539 4.347655 4.564281 6.555007 4.504084 6.752315 6.157029 7.864070 2.441445 6.798438 8.386831 3.756191 1.391324 2.789677 7.888016 0.000000 4.541330 7.025410 2.733311 6.205837 4.117331 3.697588 4.274750 3.703586 4.851128 6.302355 4.589186 5.945818 5.090713 6.835913 2.433658 5.268921 6.981859 3.765797 2.779601 1.387590 6.249027 2.425572 0.000000 4.002377 8.378114 1.764338 6.754605 4.517747 4.193386 5.023919 4.050006 5.132019 6.985210 5.044144 6.881655 6.102364 7.886457 2.793207 6.463553 8.181390 3.890849 2.388594 2.394326 7.514133 1.388216 1.391602 0.000000 5.936914 6.983379 5.830648 5.406840 2.090892 4.370593 1.320974 1.363253 3.488985 6.357109 4.153877 5.985367 5.893870 6.210155 4.009395 6.028895 6.339779 2.100779 4.760332 3.589086 6.237246 5.085631 3.987295 4.716591 0.000000 4.510986 8.210073 7.766154 2.670537 2.080522 3.361070 2.764182 4.178412 1.090351 4.408583 2.170535 4.965038 5.619717 5.353075 4.016399 6.506343 6.273279 3.208639 4.547293 4.828038 6.777451 5.641568 5.863900 6.196506 3.897003 0.000000 2.912424 8.872119 6.532427 3.384854 2.064592 2.900766 3.325481 3.904456 1.090813 4.824438 2.151284 5.507890 5.847760 6.259416 3.124845 6.829270 7.185794 2.626744 3.158033 4.198365 7.420233 4.201035 5.029739 5.010021 4.140368 1.764292 0.000000 6.109266 6.540231 9.805661 2.350663 6.010288 3.945648 6.064648 7.967710 5.011966 1.091470 3.715961 2.157555 3.323477 2.756592 5.315394 4.508951 4.104312 7.215584 6.240878 6.029528 4.798770 7.571956 7.392823 8.055771 7.286416 5.018147 5.579110 0.000000 4.662103 6.550872 8.260462 2.418978 5.319070 2.646271 5.576876 7.133755 4.394072 1.088533 2.904740 2.164489 2.649447 3.426110 3.891651 4.038501 4.589015 6.333586 4.713622 4.702018 4.809588 6.005576 5.992881 6.534278 6.664369 4.776465 4.794185 1.772021 0.000000 5.246256 4.873415 7.050087 3.975583 5.389667 2.743422 5.305710 6.606651 5.077145 2.728979 3.650947 2.150468 1.082075 3.390549 3.371095 2.142290 3.873457 6.181456 4.481900 3.450504 3.375469 5.428843 4.602740 5.463059 6.060985 5.721873 5.621594 3.610048 2.407634 0.000000 7.645185 4.872898 10.309187 3.276574 5.983628 4.836687 5.464391 7.652465 5.447233 2.723861 4.461136 2.155234 3.393069 1.084633 6.056574 3.874142 2.140490 7.269609 7.295467 6.292522 3.376434 8.496917 7.638715 8.625491 6.606732 5.252323 6.367822 2.624077 3.769740 4.291121 0.000000 7.265247 2.870800 7.450587 5.809356 6.442513 4.617354 5.879673 7.070144 6.606384 4.680406 5.433043 3.411314 2.156472 3.872078 4.844299 1.082557 3.408227 7.106350 6.071154 4.159383 2.153161 6.662007 4.960709 6.170209 6.298927 7.200717 7.331747 5.430038 4.722665 2.473595 4.956686 0.000000 9.150059 2.871469 10.590122 5.351464 6.944097 6.098142 6.019480 8.054037 6.891715 4.675850 6.005467 3.413056 3.874003 2.155553 6.985663 3.407723 1.082610 8.068738 8.367684 6.709175 2.155170 9.335178 7.862003 9.092338 6.822767 6.828851 7.915958 4.828632 5.542619 4.956050 2.471647 4.299981 0.000000 3.780923 9.310075 4.871485 5.513838 2.130762 4.123870 3.238930 2.154757 2.847342 6.712793 3.919848 6.981220 6.925368 7.681693 3.443783 7.563073 8.265163 1.078221 3.177534 3.883968 8.191829 3.372091 4.041541 3.785354 3.158840 3.578528 2.507589 7.634828 6.634014 6.647958 7.998564 7.791884 8.970381 0.000000 4.886190 5.173847 4.879295 4.701162 3.539119 2.611302 3.260249 3.916140 4.077055 4.611455 3.422120 3.981366 3.195020 4.736012 2.141709 3.336687 4.843143 3.905036 3.379296 1.082776 4.200624 3.872408 2.146181 3.380305 3.475437 4.915260 4.666427 5.681951 4.558553 3.035554 5.572167 3.309047 5.727220 4.554079 0.000000 2.839315 10.057151 2.868576 6.948264 5.045369 4.614294 5.999929 5.031433 5.230417 7.369307 5.292118 7.693637 7.137515 8.840224 3.418150 7.831333 9.420427 4.380150 2.151009 3.871085 8.943646 1.081427 3.408091 2.156213 5.926538 6.270337 4.673572 8.342083 6.753207 6.357970 9.433063 7.683568 10.374972 3.761191 4.953795 0.000000 5.623399 6.750442 2.878246 6.966502 4.779921 4.562004 4.676050 4.011289 5.673111 6.975259 5.425547 6.413309 5.455277 7.173066 3.412418 5.354909 7.109887 4.393371 3.861706 2.147725 6.243567 3.405265 1.082106 2.155221 4.176041 6.625660 5.953158 8.060125 6.741029 5.080128 8.033856 4.902716 7.925607 4.788636 2.477487 4.302189 0.000000 6.932431 6.625363 6.269026 6.125818 3.131451 5.158639 2.099631 2.154085 4.475822 6.935459 5.008160 6.356087 6.198012 6.409900 4.808723 6.094144 6.310415 3.141781 5.650639 4.143663 6.140425 5.884611 4.430593 5.313019 1.078655 4.797353 5.193732 7.843986 7.315057 6.478587 6.843088 6.307731 6.678463 4.171588 3.826998 6.755229 4.360675 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2186417 0.1116701 0.0959377 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= 1.24D-06 NBF= 660 NBsUse= 657 1.00D-06 EigRej= 9.91D-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= 674 673 673 674 674 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -2653.79914229234 -2653.79914229 1 2.646224626782e+03 -1.175396467887e+04 3.707496964894e+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. PT647.400S Sat Jul 24 14:37:20 2021 GINC-CIBELES03 PAULAPLA 24-Jul-2021 0 Wavefunction imibenconazole_trans CONF4 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2653.7991423 RMSD=4.382e-09 Dipole=-0.8656738,1.646195,1.3510338 Quadrupole=-3.9224196,7.1103865,-3.187967,0.5593245,0.3469046,2.6947659 PG=C01[X(C17H13Cl3N4S1)] 0 1.3764101388 0.7353491766 3.6576822608 0 -3.7718463376 -1.7709343626 -3.9873626462 0 3.9624829853 -3.463105652 1.4042922199 0 -1.6444183057 2.8992455024 0.7305887506 0 1.8905986634 1.8352957585 -0.4080649168 0 -0.385093502 0.6020572462 1.1457183733 0 1.4426444597 1.5757112869 -1.6666803011 0 3.4893262453 0.6680438547 -1.343099962 0 1.0718246008 2.5546270836 0.5534893355 0 -3.0530006815 1.7158519317 0.9135532013 0 -0.2410245681 1.8286620932 0.8474006654 0 -3.2457373923 0.8422620144 -0.2969849786 0 -2.9547474474 -0.5239259843 -0.2484718966 0 -3.7157792062 1.3886683016 -1.4969523089 0 0.6740986823 -0.3131985847 1.2188517793 0 -3.1173512063 -1.3330492905 -1.3720791967 0 -3.8832125205 0.5979260858 -2.6299312429 0 3.1019140996 1.2780404729 -0.2321971436 0 1.5415380678 -0.3968155565 2.317669825 0 0.8165788596 -1.2679595313 0.2010438768 0 -3.5744928009 -0.7571574844 -2.5511940555 0 2.5469298196 -1.3560339287 2.3874627403 0 1.8163620846 -2.2291308811 0.2456474498 0 2.6772222529 -2.2561709259 1.3386915778 0 2.4347963841 0.8724925663 -2.1825195306 0 0.8828436403 3.559553621 0.1749746303 0 1.6476451127 2.6450081378 1.475516998 0 -3.9101000162 2.3731607229 1.0705003859 0 -2.8888980609 1.1328312461 1.8180204103 0 -2.588151258 -0.9622320122 0.6704306256 0 -3.9507688358 2.4460953506 -1.5522475267 0 -2.8854531656 -2.3895509505 -1.3278298062 0 -4.2467641418 1.0277372159 -3.5546677559 0 3.6460814016 1.3462354332 0.6961302903 0 0.1365503106 -1.2297603559 -0.6406835946 0 3.2118178748 -1.3902667025 3.2396576127 0 1.9253142475 -2.9420487438 -0.5610933831 0 2.4011405442 0.5008867018 -3.1945837563 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 CONF4 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 2746.4896953316 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 -0.0518536319 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 9.551582 0.000000 5.421491 9.578791 0.000000 4.730299 6.971054 8.507099 0.000000 4.243180 7.607861 5.970796 3.863271 0.000000 3.070932 6.591639 5.957670 2.652415 3.018923 0.000000 5.390680 6.616383 6.416396 4.126572 1.360941 3.492594 0.000000 5.429251 8.103417 4.983818 5.969404 2.189223 4.605399 2.262183 0.000000 3.610894 7.924075 6.729998 2.743739 1.453415 2.507165 2.454575 3.605629 0.000000 5.302010 6.057507 8.733810 1.848784 5.118605 2.900374 5.185371 6.999459 4.224615 0.000000 3.421858 6.985609 6.781033 1.768985 2.473875 1.270555 3.036335 4.478933 1.528719 2.815015 0.000000 6.084001 4.552414 8.566737 2.802019 5.232629 3.212845 4.939123 6.818049 4.721953 1.505227 3.363169 0.000000 5.966803 4.025169 7.695355 3.793893 5.391547 3.132846 5.075120 6.644177 5.131658 2.525185 3.754983 1.397676 0.000000 7.275127 4.023478 9.534812 3.396221 5.728580 4.323879 5.164603 7.242687 5.337127 2.521282 4.214677 1.399793 2.407465 0.000000 2.746013 6.999721 4.557387 3.991706 2.956816 1.401760 3.533403 3.930896 2.970744 4.254588 2.358600 4.358666 3.919945 5.435345 0.000000 7.054833 2.731266 7.897432 4.950057 6.003940 4.189173 5.416755 6.903144 6.030840 3.811044 4.816198 2.429874 1.394136 2.789526 4.704053 0.000000 8.198573 2.732494 9.711945 4.647727 6.309094 5.147075 5.499879 7.484329 6.206065 3.807268 5.183829 2.430784 2.791406 1.391743 6.034266 2.428457 0.000000 4.289876 8.405123 5.088924 5.107145 1.344897 3.809833 2.213487 1.325251 2.523537 6.275938 3.555834 6.362922 6.319058 6.934896 3.245285 6.840788 7.416446 0.000000 1.762015 8.359048 4.012153 4.851099 3.540310 2.466399 4.446986 4.281243 3.470443 5.248304 3.208110 5.593723 5.178593 6.736370 1.402442 6.016314 7.409196 3.426622 0.000000 4.034229 6.232927 4.020346 4.868524 3.339869 2.415241 3.459309 3.643634 3.847277 4.938061 3.335471 4.604724 3.870213 5.521153 1.402784 4.237306 5.795169 3.448561 2.400950 0.000000 8.080171 1.768975 8.931631 5.278690 6.417246 5.068224 5.603241 7.306725 6.495786 4.288613 5.417464 2.783466 2.396041 2.394986 5.697445 1.389583 1.392034 7.354875 7.071736 5.207422 0.000000 2.712463 8.985403 2.722162 6.198390 4.293056 3.738022 5.123539 4.347655 4.564281 6.555007 4.504084 6.752315 6.157029 7.864070 2.441445 6.798438 8.386831 3.756191 1.391324 2.789677 7.888016 0.000000 4.541330 7.025410 2.733311 6.205837 4.117331 3.697588 4.274750 3.703586 4.851128 6.302355 4.589186 5.945818 5.090713 6.835913 2.433658 5.268921 6.981859 3.765797 2.779601 1.387590 6.249027 2.425572 0.000000 4.002377 8.378114 1.764338 6.754605 4.517747 4.193386 5.023919 4.050006 5.132019 6.985210 5.044144 6.881655 6.102364 7.886457 2.793207 6.463553 8.181390 3.890849 2.388594 2.394326 7.514133 1.388216 1.391602 0.000000 5.936914 6.983379 5.830648 5.406840 2.090892 4.370593 1.320974 1.363253 3.488985 6.357109 4.153877 5.985367 5.893870 6.210155 4.009395 6.028895 6.339779 2.100779 4.760332 3.589086 6.237246 5.085631 3.987295 4.716591 0.000000 4.510986 8.210073 7.766154 2.670537 2.080522 3.361070 2.764182 4.178412 1.090351 4.408583 2.170535 4.965038 5.619717 5.353075 4.016399 6.506343 6.273279 3.208639 4.547293 4.828038 6.777451 5.641568 5.863900 6.196506 3.897003 0.000000 2.912424 8.872119 6.532427 3.384854 2.064592 2.900766 3.325481 3.904456 1.090813 4.824438 2.151284 5.507890 5.847760 6.259416 3.124845 6.829270 7.185794 2.626744 3.158033 4.198365 7.420233 4.201035 5.029739 5.010021 4.140368 1.764292 0.000000 6.109266 6.540231 9.805661 2.350663 6.010288 3.945648 6.064648 7.967710 5.011966 1.091470 3.715961 2.157555 3.323477 2.756592 5.315394 4.508951 4.104312 7.215584 6.240878 6.029528 4.798770 7.571956 7.392823 8.055771 7.286416 5.018147 5.579110 0.000000 4.662103 6.550872 8.260462 2.418978 5.319070 2.646271 5.576876 7.133755 4.394072 1.088533 2.904740 2.164489 2.649447 3.426110 3.891651 4.038501 4.589015 6.333586 4.713622 4.702018 4.809588 6.005576 5.992881 6.534278 6.664369 4.776465 4.794185 1.772021 0.000000 5.246256 4.873415 7.050087 3.975583 5.389667 2.743422 5.305710 6.606651 5.077145 2.728979 3.650947 2.150468 1.082075 3.390549 3.371095 2.142290 3.873457 6.181456 4.481900 3.450504 3.375469 5.428843 4.602740 5.463059 6.060985 5.721873 5.621594 3.610048 2.407634 0.000000 7.645185 4.872898 10.309187 3.276574 5.983628 4.836687 5.464391 7.652465 5.447233 2.723861 4.461136 2.155234 3.393069 1.084633 6.056574 3.874142 2.140490 7.269609 7.295467 6.292522 3.376434 8.496917 7.638715 8.625491 6.606732 5.252323 6.367822 2.624077 3.769740 4.291121 0.000000 7.265247 2.870800 7.450587 5.809356 6.442513 4.617354 5.879673 7.070144 6.606384 4.680406 5.433043 3.411314 2.156472 3.872078 4.844299 1.082557 3.408227 7.106350 6.071154 4.159383 2.153161 6.662007 4.960709 6.170209 6.298927 7.200717 7.331747 5.430038 4.722665 2.473595 4.956686 0.000000 9.150059 2.871469 10.590122 5.351464 6.944097 6.098142 6.019480 8.054037 6.891715 4.675850 6.005467 3.413056 3.874003 2.155553 6.985663 3.407723 1.082610 8.068738 8.367684 6.709175 2.155170 9.335178 7.862003 9.092338 6.822767 6.828851 7.915958 4.828632 5.542619 4.956050 2.471647 4.299981 0.000000 3.780923 9.310075 4.871485 5.513838 2.130762 4.123870 3.238930 2.154757 2.847342 6.712793 3.919848 6.981220 6.925368 7.681693 3.443783 7.563073 8.265163 1.078221 3.177534 3.883968 8.191829 3.372091 4.041541 3.785354 3.158840 3.578528 2.507589 7.634828 6.634014 6.647958 7.998564 7.791884 8.970381 0.000000 4.886190 5.173847 4.879295 4.701162 3.539119 2.611302 3.260249 3.916140 4.077055 4.611455 3.422120 3.981366 3.195020 4.736012 2.141709 3.336687 4.843143 3.905036 3.379296 1.082776 4.200624 3.872408 2.146181 3.380305 3.475437 4.915260 4.666427 5.681951 4.558553 3.035554 5.572167 3.309047 5.727220 4.554079 0.000000 2.839315 10.057151 2.868576 6.948264 5.045369 4.614294 5.999929 5.031433 5.230417 7.369307 5.292118 7.693637 7.137515 8.840224 3.418150 7.831333 9.420427 4.380150 2.151009 3.871085 8.943646 1.081427 3.408091 2.156213 5.926538 6.270337 4.673572 8.342083 6.753207 6.357970 9.433063 7.683568 10.374972 3.761191 4.953795 0.000000 5.623399 6.750442 2.878246 6.966502 4.779921 4.562004 4.676050 4.011289 5.673111 6.975259 5.425547 6.413309 5.455277 7.173066 3.412418 5.354909 7.109887 4.393371 3.861706 2.147725 6.243567 3.405265 1.082106 2.155221 4.176041 6.625660 5.953158 8.060125 6.741029 5.080128 8.033856 4.902716 7.925607 4.788636 2.477487 4.302189 0.000000 6.932431 6.625363 6.269026 6.125818 3.131451 5.158639 2.099631 2.154085 4.475822 6.935459 5.008160 6.356087 6.198012 6.409900 4.808723 6.094144 6.310415 3.141781 5.650639 4.143663 6.140425 5.884611 4.430593 5.313019 1.078655 4.797353 5.193732 7.843986 7.315057 6.478587 6.843088 6.307731 6.678463 4.171588 3.826998 6.755229 4.360675 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2186417 0.1116701 0.0959377 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= 1.24D-06 NBF= 660 NBsUse= 657 1.00D-06 EigRej= 9.91D-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= 674 673 673 674 674 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -2653.79914229234 -2653.79914229 1 2.646224626782e+03 -1.175396467887e+04 3.707496964894e+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 4.1191 301.00 0.0783 0.000 105 106 0.66831 -2653.64776982 2 Singlet-A 4.6014 269.45 0.0360 0.000 102 106 0.19128 102 110 -0.12333 105 107 0.59586 105 108 -0.24972 3 Singlet-A 4.7972 258.45 0.1653 0.000 103 106 -0.12458 104 106 0.53936 105 106 -0.14150 105 107 -0.13733 105 108 -0.29373 105 109 0.10618 105 110 0.17776 4 Singlet-A 4.8598 255.12 0.0235 0.000 104 106 0.34610 104 109 0.10610 105 107 0.25292 105 108 0.52858 5 Singlet-A 4.9493 250.51 0.0177 0.000 103 106 0.47157 103 107 0.16202 103 108 0.16042 104 106 0.16772 104 107 -0.16242 104 109 -0.21186 104 110 0.13378 105 109 0.19517 105 110 -0.17477 6 Singlet-A 5.0434 245.84 0.0985 0.000 103 106 -0.29039 103 107 0.11258 103 108 0.16386 104 106 -0.15691 105 108 0.10903 105 109 0.49188 105 110 0.14516 105 112 0.13889 7 Singlet-A 5.1279 241.78 0.0053 0.000 101 107 -0.11993 101 108 -0.12695 103 106 0.18655 104 107 -0.19278 104 108 -0.23356 104 109 0.16388 105 110 0.47503 105 111 0.22751 8 Singlet-A 5.1540 240.56 0.0112 0.000 103 106 0.22718 103 107 -0.19826 103 108 -0.11000 104 107 0.16110 105 109 0.10227 105 112 0.55097 9 Singlet-A 5.1617 240.20 0.0073 0.000 103 106 0.16430 103 107 -0.27223 103 108 -0.20466 104 107 0.25875 104 109 0.10996 105 109 0.32925 105 111 0.20336 105 112 -0.31117 10 Singlet-A 5.2197 237.53 0.0163 0.000 101 106 0.12861 101 107 0.14959 101 108 0.11533 104 107 0.31879 104 108 0.14985 104 109 -0.29830 104 110 0.15808 105 109 -0.22805 105 110 0.27176 105 111 0.19531 PT32052.300S Sat Jul 24 15:10:50 2021 GINC-CIBELES03 PAULAPLA 24-Jul-2021 0 Electronic spectrum imibenconazole_trans CONF4 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2653.7991423 RMSD=3.901e-09 PG=C01 [X(C17H13Cl3N4S1)] 0 1.3764101388 0.7353491766 3.6576822608 0 -3.7718463376 -1.7709343626 -3.9873626462 0 3.9624829853 -3.463105652 1.4042922199 0 -1.6444183057 2.8992455024 0.7305887506 0 1.8905986634 1.8352957585 -0.4080649168 0 -0.385093502 0.6020572462 1.1457183733 0 1.4426444597 1.5757112869 -1.6666803011 0 3.4893262453 0.6680438547 -1.343099962 0 1.0718246008 2.5546270836 0.5534893355 0 -3.0530006815 1.7158519317 0.9135532013 0 -0.2410245681 1.8286620932 0.8474006654 0 -3.2457373923 0.8422620144 -0.2969849786 0 -2.9547474474 -0.5239259843 -0.2484718966 0 -3.7157792062 1.3886683016 -1.4969523089 0 0.6740986823 -0.3131985847 1.2188517793 0 -3.1173512063 -1.3330492905 -1.3720791967 0 -3.8832125205 0.5979260858 -2.6299312429 0 3.1019140996 1.2780404729 -0.2321971436 0 1.5415380678 -0.3968155565 2.317669825 0 0.8165788596 -1.2679595313 0.2010438768 0 -3.5744928009 -0.7571574844 -2.5511940555 0 2.5469298196 -1.3560339287 2.3874627403 0 1.8163620846 -2.2291308811 0.2456474498 0 2.6772222529 -2.2561709259 1.3386915778 0 2.4347963841 0.8724925663 -2.1825195306 0 0.8828436403 3.559553621 0.1749746303 0 1.6476451127 2.6450081378 1.475516998 0 -3.9101000162 2.3731607229 1.0705003859 0 -2.8888980609 1.1328312461 1.8180204103 0 -2.588151258 -0.9622320122 0.6704306256 0 -3.9507688358 2.4460953506 -1.5522475267 0 -2.8854531656 -2.3895509505 -1.3278298062 0 -4.2467641418 1.0277372159 -3.5546677559 0 3.6460814016 1.3462354332 0.6961302903 0 0.1365503106 -1.2297603559 -0.6406835946 0 3.2118178748 -1.3902667025 3.2396576127 0 1.9253142475 -2.9420487438 -0.5610933831 0 2.4011405442 0.5008867018 -3.1945837563 Gaussian 16 24-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 CONF4 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 2746.4896953316 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 -0.0518536319 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 9.551582 0.000000 5.421491 9.578791 0.000000 4.730299 6.971054 8.507099 0.000000 4.243180 7.607861 5.970796 3.863271 0.000000 3.070932 6.591639 5.957670 2.652415 3.018923 0.000000 5.390680 6.616383 6.416396 4.126572 1.360941 3.492594 0.000000 5.429251 8.103417 4.983818 5.969404 2.189223 4.605399 2.262183 0.000000 3.610894 7.924075 6.729998 2.743739 1.453415 2.507165 2.454575 3.605629 0.000000 5.302010 6.057507 8.733810 1.848784 5.118605 2.900374 5.185371 6.999459 4.224615 0.000000 3.421858 6.985609 6.781033 1.768985 2.473875 1.270555 3.036335 4.478933 1.528719 2.815015 0.000000 6.084001 4.552414 8.566737 2.802019 5.232629 3.212845 4.939123 6.818049 4.721953 1.505227 3.363169 0.000000 5.966803 4.025169 7.695355 3.793893 5.391547 3.132846 5.075120 6.644177 5.131658 2.525185 3.754983 1.397676 0.000000 7.275127 4.023478 9.534812 3.396221 5.728580 4.323879 5.164603 7.242687 5.337127 2.521282 4.214677 1.399793 2.407465 0.000000 2.746013 6.999721 4.557387 3.991706 2.956816 1.401760 3.533403 3.930896 2.970744 4.254588 2.358600 4.358666 3.919945 5.435345 0.000000 7.054833 2.731266 7.897432 4.950057 6.003940 4.189173 5.416755 6.903144 6.030840 3.811044 4.816198 2.429874 1.394136 2.789526 4.704053 0.000000 8.198573 2.732494 9.711945 4.647727 6.309094 5.147075 5.499879 7.484329 6.206065 3.807268 5.183829 2.430784 2.791406 1.391743 6.034266 2.428457 0.000000 4.289876 8.405123 5.088924 5.107145 1.344897 3.809833 2.213487 1.325251 2.523537 6.275938 3.555834 6.362922 6.319058 6.934896 3.245285 6.840788 7.416446 0.000000 1.762015 8.359048 4.012153 4.851099 3.540310 2.466399 4.446986 4.281243 3.470443 5.248304 3.208110 5.593723 5.178593 6.736370 1.402442 6.016314 7.409196 3.426622 0.000000 4.034229 6.232927 4.020346 4.868524 3.339869 2.415241 3.459309 3.643634 3.847277 4.938061 3.335471 4.604724 3.870213 5.521153 1.402784 4.237306 5.795169 3.448561 2.400950 0.000000 8.080171 1.768975 8.931631 5.278690 6.417246 5.068224 5.603241 7.306725 6.495786 4.288613 5.417464 2.783466 2.396041 2.394986 5.697445 1.389583 1.392034 7.354875 7.071736 5.207422 0.000000 2.712463 8.985403 2.722162 6.198390 4.293056 3.738022 5.123539 4.347655 4.564281 6.555007 4.504084 6.752315 6.157029 7.864070 2.441445 6.798438 8.386831 3.756191 1.391324 2.789677 7.888016 0.000000 4.541330 7.025410 2.733311 6.205837 4.117331 3.697588 4.274750 3.703586 4.851128 6.302355 4.589186 5.945818 5.090713 6.835913 2.433658 5.268921 6.981859 3.765797 2.779601 1.387590 6.249027 2.425572 0.000000 4.002377 8.378114 1.764338 6.754605 4.517747 4.193386 5.023919 4.050006 5.132019 6.985210 5.044144 6.881655 6.102364 7.886457 2.793207 6.463553 8.181390 3.890849 2.388594 2.394326 7.514133 1.388216 1.391602 0.000000 5.936914 6.983379 5.830648 5.406840 2.090892 4.370593 1.320974 1.363253 3.488985 6.357109 4.153877 5.985367 5.893870 6.210155 4.009395 6.028895 6.339779 2.100779 4.760332 3.589086 6.237246 5.085631 3.987295 4.716591 0.000000 4.510986 8.210073 7.766154 2.670537 2.080522 3.361070 2.764182 4.178412 1.090351 4.408583 2.170535 4.965038 5.619717 5.353075 4.016399 6.506343 6.273279 3.208639 4.547293 4.828038 6.777451 5.641568 5.863900 6.196506 3.897003 0.000000 2.912424 8.872119 6.532427 3.384854 2.064592 2.900766 3.325481 3.904456 1.090813 4.824438 2.151284 5.507890 5.847760 6.259416 3.124845 6.829270 7.185794 2.626744 3.158033 4.198365 7.420233 4.201035 5.029739 5.010021 4.140368 1.764292 0.000000 6.109266 6.540231 9.805661 2.350663 6.010288 3.945648 6.064648 7.967710 5.011966 1.091470 3.715961 2.157555 3.323477 2.756592 5.315394 4.508951 4.104312 7.215584 6.240878 6.029528 4.798770 7.571956 7.392823 8.055771 7.286416 5.018147 5.579110 0.000000 4.662103 6.550872 8.260462 2.418978 5.319070 2.646271 5.576876 7.133755 4.394072 1.088533 2.904740 2.164489 2.649447 3.426110 3.891651 4.038501 4.589015 6.333586 4.713622 4.702018 4.809588 6.005576 5.992881 6.534278 6.664369 4.776465 4.794185 1.772021 0.000000 5.246256 4.873415 7.050087 3.975583 5.389667 2.743422 5.305710 6.606651 5.077145 2.728979 3.650947 2.150468 1.082075 3.390549 3.371095 2.142290 3.873457 6.181456 4.481900 3.450504 3.375469 5.428843 4.602740 5.463059 6.060985 5.721873 5.621594 3.610048 2.407634 0.000000 7.645185 4.872898 10.309187 3.276574 5.983628 4.836687 5.464391 7.652465 5.447233 2.723861 4.461136 2.155234 3.393069 1.084633 6.056574 3.874142 2.140490 7.269609 7.295467 6.292522 3.376434 8.496917 7.638715 8.625491 6.606732 5.252323 6.367822 2.624077 3.769740 4.291121 0.000000 7.265247 2.870800 7.450587 5.809356 6.442513 4.617354 5.879673 7.070144 6.606384 4.680406 5.433043 3.411314 2.156472 3.872078 4.844299 1.082557 3.408227 7.106350 6.071154 4.159383 2.153161 6.662007 4.960709 6.170209 6.298927 7.200717 7.331747 5.430038 4.722665 2.473595 4.956686 0.000000 9.150059 2.871469 10.590122 5.351464 6.944097 6.098142 6.019480 8.054037 6.891715 4.675850 6.005467 3.413056 3.874003 2.155553 6.985663 3.407723 1.082610 8.068738 8.367684 6.709175 2.155170 9.335178 7.862003 9.092338 6.822767 6.828851 7.915958 4.828632 5.542619 4.956050 2.471647 4.299981 0.000000 3.780923 9.310075 4.871485 5.513838 2.130762 4.123870 3.238930 2.154757 2.847342 6.712793 3.919848 6.981220 6.925368 7.681693 3.443783 7.563073 8.265163 1.078221 3.177534 3.883968 8.191829 3.372091 4.041541 3.785354 3.158840 3.578528 2.507589 7.634828 6.634014 6.647958 7.998564 7.791884 8.970381 0.000000 4.886190 5.173847 4.879295 4.701162 3.539119 2.611302 3.260249 3.916140 4.077055 4.611455 3.422120 3.981366 3.195020 4.736012 2.141709 3.336687 4.843143 3.905036 3.379296 1.082776 4.200624 3.872408 2.146181 3.380305 3.475437 4.915260 4.666427 5.681951 4.558553 3.035554 5.572167 3.309047 5.727220 4.554079 0.000000 2.839315 10.057151 2.868576 6.948264 5.045369 4.614294 5.999929 5.031433 5.230417 7.369307 5.292118 7.693637 7.137515 8.840224 3.418150 7.831333 9.420427 4.380150 2.151009 3.871085 8.943646 1.081427 3.408091 2.156213 5.926538 6.270337 4.673572 8.342083 6.753207 6.357970 9.433063 7.683568 10.374972 3.761191 4.953795 0.000000 5.623399 6.750442 2.878246 6.966502 4.779921 4.562004 4.676050 4.011289 5.673111 6.975259 5.425547 6.413309 5.455277 7.173066 3.412418 5.354909 7.109887 4.393371 3.861706 2.147725 6.243567 3.405265 1.082106 2.155221 4.176041 6.625660 5.953158 8.060125 6.741029 5.080128 8.033856 4.902716 7.925607 4.788636 2.477487 4.302189 0.000000 6.932431 6.625363 6.269026 6.125818 3.131451 5.158639 2.099631 2.154085 4.475822 6.935459 5.008160 6.356087 6.198012 6.409900 4.808723 6.094144 6.310415 3.141781 5.650639 4.143663 6.140425 5.884611 4.430593 5.313019 1.078655 4.797353 5.193732 7.843986 7.315057 6.478587 6.843088 6.307731 6.678463 4.171588 3.826998 6.755229 4.360675 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2186417 0.1116701 0.0959377 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= 1.10D-06 NBF= 1124 NBsUse= 1119 1.00D-06 EigRej= 9.39D-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= 1256 1256 1256 1256 1256 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -2653.80302549080 -2653.88138582283 -0.078360332035 -2653.88122683522 0.000158987613 -2653.88193915933 -0.000712324110 -2653.88199713767 -0.000057978336 -2653.88200197262 -0.000004834954 -2653.88200294521 -0.000000972591 -2653.88200297092 -0.000000025705 -2653.88200298097 -0.000000010052 -2653.88200298151 -0.000000000538 -2653.88200298194 -0.000000000434 -2653.88200298142 0.000000000518 -2653.88200298 12 2.645861121441e+03 -1.175417221784e+04 3.707985148519e+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. PT28038.300S Sat Jul 24 15:40:07 2021 GINC-CIBELES03 PAULAPLA 24-Jul-2021 0 Single Point imibenconazole_trans CONF4 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2653.882003 RMSD=6.057e-09 Dipole=-0.909558,1.6576618,1.3482124 Quadrupole=-3.7693904,7.0381322,-3.2687418,0.607324,0.0973001,2.5437805 PG=C01 [X(C17H13Cl3N4S1)] 0 1.3764101388 0.7353491766 3.6576822608 0 -3.7718463376 -1.7709343626 -3.9873626462 0 3.9624829853 -3.463105652 1.4042922199 0 -1.6444183057 2.8992455024 0.7305887506 0 1.8905986634 1.8352957585 -0.4080649168 0 -0.385093502 0.6020572462 1.1457183733 0 1.4426444597 1.5757112869 -1.6666803011 0 3.4893262453 0.6680438547 -1.343099962 0 1.0718246008 2.5546270836 0.5534893355 0 -3.0530006815 1.7158519317 0.9135532013 0 -0.2410245681 1.8286620932 0.8474006654 0 -3.2457373923 0.8422620144 -0.2969849786 0 -2.9547474474 -0.5239259843 -0.2484718966 0 -3.7157792062 1.3886683016 -1.4969523089 0 0.6740986823 -0.3131985847 1.2188517793 0 -3.1173512063 -1.3330492905 -1.3720791967 0 -3.8832125205 0.5979260858 -2.6299312429 0 3.1019140996 1.2780404729 -0.2321971436 0 1.5415380678 -0.3968155565 2.317669825 0 0.8165788596 -1.2679595313 0.2010438768 0 -3.5744928009 -0.7571574844 -2.5511940555 0 2.5469298196 -1.3560339287 2.3874627403 0 1.8163620846 -2.2291308811 0.2456474498 0 2.6772222529 -2.2561709259 1.3386915778 0 2.4347963841 0.8724925663 -2.1825195306 0 0.8828436403 3.559553621 0.1749746303 0 1.6476451127 2.6450081378 1.475516998 0 -3.9101000162 2.3731607229 1.0705003859 0 -2.8888980609 1.1328312461 1.8180204103 0 -2.588151258 -0.9622320122 0.6704306256 0 -3.9507688358 2.4460953506 -1.5522475267 0 -2.8854531656 -2.3895509505 -1.3278298062 0 -4.2467641418 1.0277372159 -3.5546677559 0 3.6460814016 1.3462354332 0.6961302903 0 0.1365503106 -1.2297603559 -0.6406835946 0 3.2118178748 -1.3902667025 3.2396576127 0 1.9253142475 -2.9420487438 -0.5610933831 0 2.4011405442 0.5008867018 -3.1945837563