Gaussian 16 GINC-DEPAZ13 PAULAPLA Optimization imibenconazole_cis CONF132 octanol EM64L-G16RevC.01 23-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=n-Octanol) 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-2564817/Gau-3381.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2564817/" chk=/home/paulapla/almacen/ADAMA/censo_results/imibenconazole_cis/octanol/CONF1 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 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=25,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=25/2 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=25,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=25/2 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_cis CONF132 octanol 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 1.7236 1.7326 1.7295 1.8116 1.7489 1.3344 1.4381 1.3365 1.2622 1.3892 1.3079 1.3093 1.3492 1.5204 1.0894 1.0908 1.5032 1.0917 1.0896 1.3925 1.3911 1.3855 1.0828 1.3873 1.0833 1.396 1.394 1.3864 1.0817 1.3845 1.0816 1.0786 1.3842 1.3835 1.0826 1.3848 1.0814 1.385 1.0812 1.0787 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 38 102.7094 120.485 110.0727 129.429 122.4857 102.5557 102.7798 110.2343 108.7613 109.4181 110.8287 110.6067 106.9119 113.2449 107.3534 106.4235 111.3817 110.7279 107.3994 121.7475 111.5937 126.6347 122.1942 119.2513 118.5415 120.9104 120.6987 118.3879 121.2634 119.9284 118.8078 119.944 122.074 117.8591 119.3863 120.0464 120.5665 119.0265 120.1863 120.7851 109.8085 123.1708 127.0206 119.301 119.163 121.5343 121.4273 119.2979 119.2723 119.5252 119.602 120.8716 118.9743 120.1978 120.8277 119.165 119.9715 120.8632 119.2252 119.785 120.9877 114.7825 121.9333 123.284 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 96.4232 -26.9392 -141.6934 6.1602 -172.17 178.8668 0.0721 -52.2785 -173.9759 69.5692 126.2558 4.5584 -111.8965 -0.2356 179.8126 -178.8909 1.1573 176.6222 -5.3126 120.5629 -63.5545 0.1137 -179.7185 0.2809 -179.7697 -0.2511 179.5786 131.0286 -47.2019 -108.5085 73.261 9.8876 -168.3429 -43.5354 137.7913 77.5812 -101.0921 -162.9781 18.3486 -178.6472 1.9841 0.0351 -179.3336 178.5846 -1.6359 -0.1373 179.6421 0.0231 -179.6487 179.4061 -0.2657 0.1785 179.6581 -179.6033 -0.1238 -1.8127 178.659 -177.8667 2.6051 -178.1075 1.2984 -2.1428 177.2631 -179.5885 0.0187 0.0815 179.6888 179.4892 -0.1178 0.0128 -179.5941 179.2594 -0.5811 -1.2117 178.9478 0.3054 -179.5052 -179.1006 1.0887 179.809 -0.7236 -0.3515 179.1159 -179.3657 1.1698 0.4432 -179.0213 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2748.7333878662 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= 1.07D-06 NBF= 660 NBsUse= 657 1.00D-06 EigRej= 7.36D-07 NBFU= 657 Berny optimization. local minimum Step number 74 out of a maximum of 201 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00116 0.00342 0.00378 0.00796 0.01224 0.01739 0.01826 0.01842 0.02025 0.02135 0.02185 0.02209 0.02218 0.02242 0.02281 0.02289 0.02293 0.02297 0.02310 0.02328 0.02349 0.02446 0.02589 0.02620 0.02716 0.02784 0.03267 0.04166 0.05143 0.05797 0.06274 0.06517 0.06818 0.07043 0.09921 0.10614 0.11608 0.12378 0.13526 0.14939 0.15354 0.15707 0.15926 0.15975 0.16018 0.16029 0.16057 0.16120 0.17013 0.18861 0.20480 0.21638 0.22185 0.22513 0.23087 0.23346 0.23556 0.24178 0.24284 0.24779 0.25082 0.25248 0.25516 0.25628 0.26245 0.27793 0.28821 0.29511 0.30646 0.31510 0.32540 0.33004 0.34279 0.34731 0.34856 0.34922 0.35338 0.35714 0.35756 0.35803 0.35843 0.35870 0.36068 0.36200 0.36274 0.37296 0.39283 0.41522 0.42956 0.43266 0.43785 0.44275 0.45204 0.47221 0.47513 0.47975 0.48021 0.48250 0.48534 0.48834 0.48968 0.53184 0.54631 0.56703 0.61430 0.63873 0.67272 0.83436 -4.32467795e-10 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 3.31794 3.34303 3.33390 3.48454 3.33964 2.56908 2.74644 2.54600 2.39977 2.65064 2.49510 2.50099 2.57611 2.89451 2.06012 2.06075 2.84758 2.05933 2.06534 2.63788 2.64386 2.63291 2.04730 2.62964 2.04993 2.65210 2.64778 2.62475 2.04614 2.63050 2.04636 2.03848 2.62680 2.62705 2.04814 2.62673 2.04423 2.62780 2.04588 2.03946 1.78797 2.11046 1.91551 2.25718 2.13828 1.79135 1.79884 1.95826 1.88097 1.89451 1.90683 1.93638 1.88466 2.00231 1.87942 1.79758 1.94691 1.93857 1.89047 2.11640 1.96041 2.20636 2.09950 2.11063 2.07289 2.11302 2.09066 2.07940 2.11271 2.09348 2.07697 2.10700 2.11680 2.05684 2.07359 2.10434 2.10508 2.07279 2.10552 2.10488 1.91888 2.14430 2.21981 2.08546 2.07363 2.12377 2.11923 2.07132 2.09264 2.08138 2.08050 2.12131 2.07036 2.10015 2.11266 2.07555 2.10128 2.10635 2.07593 2.08708 2.12017 2.00020 2.12769 2.15529 1.28632 -0.89248 -2.88801 -0.00948 3.12580 -3.13407 -0.00055 -1.16382 3.01942 0.98240 1.98760 -0.11235 -2.14936 0.00039 3.12252 3.13303 -0.02803 3.08367 -0.05067 1.95502 -1.26494 0.00055 -3.13829 -0.00005 -3.12112 -0.00033 3.13846 2.17232 -0.97598 -2.02599 1.10890 0.04988 -3.09841 -2.10927 1.05196 0.03360 -3.08835 2.14452 -0.97742 -3.11982 0.03794 0.00254 -3.12288 3.12777 -0.02296 0.00553 3.13799 -0.01055 -3.13209 3.11497 -0.00657 -0.00533 3.13573 -3.13787 0.00319 -0.07059 3.09883 -3.13644 0.03297 -3.09046 0.05160 -0.02505 3.11700 -3.12796 0.01081 -0.00642 3.13235 3.13578 -0.00299 -0.00528 3.13914 -3.13186 0.00170 -0.01790 3.11566 0.00248 -3.13726 -3.13958 0.00386 3.13869 -0.00600 0.00519 -3.13950 -3.13113 0.01358 0.00861 -3.12987 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 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0.00100 0.00010 0.00125 0.00086 0.00002 0.00088 0.00004 0.00048 0.00070 -0.00066 -0.00044 0.00020 0.00037 -0.00006 0.00012 -0.00032 -0.00031 -0.00007 -0.00006 -0.00099 -0.00026 -0.00015 0.00058 0.00033 -0.00040 0.00011 -0.00062 0.00013 0.00002 -0.00004 -0.00016 -0.00004 0.00003 -0.00005 0.00002 -0.00019 -0.00007 -0.00008 0.00004 0.00023 0.00011 0.00016 0.00005 -0.00001 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00008 -0.00008 -0.00008 0.00001 0.00002 -0.00003 -0.00002 -0.00003 -0.00002 -0.00003 -0.00004 -0.00003 -0.00004 0.00000 -0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00003 0.00001 0.00002 0.00002 -0.00003 -0.00001 -0.00003 -0.00002 -0.00003 -0.00002 -0.00003 -0.00003 -0.00017 -0.00017 -0.00016 -0.00016 -0.00015 -0.00015 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00002 0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00003 0.00002 -0.00002 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00003 0.00001 0.00002 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00002 0.00002 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 3.31793 3.34303 3.33390 3.48455 3.33963 2.56908 2.74645 2.54600 2.39978 2.65064 2.49510 2.50099 2.57611 2.89450 2.06012 2.06075 2.84758 2.05933 2.06534 2.63787 2.64387 2.63292 2.04730 2.62964 2.04993 2.65210 2.64778 2.62475 2.04614 2.63051 2.04636 2.03848 2.62680 2.62704 2.04814 2.62673 2.04423 2.62780 2.04588 2.03946 1.78799 2.11047 1.91551 2.25717 2.13828 1.79135 1.79884 1.95827 1.88097 1.89450 1.90682 1.93638 1.88467 2.00230 1.87944 1.79756 1.94692 1.93858 1.89046 2.11640 1.96041 2.20635 2.09950 2.11063 2.07290 2.11302 2.09066 2.07940 2.11270 2.09348 2.07696 2.10700 2.11679 2.05684 2.07359 2.10433 2.10508 2.07279 2.10552 2.10487 1.91888 2.14430 2.21982 2.08546 2.07363 2.12377 2.11923 2.07132 2.09264 2.08138 2.08049 2.12131 2.07036 2.10014 2.11266 2.07555 2.10128 2.10635 2.07593 2.08708 2.12017 2.00020 2.12769 2.15529 1.28624 -0.89257 -2.88809 -0.00947 3.12581 -3.13410 -0.00057 -1.16385 3.01940 0.98238 1.98756 -0.11238 -2.14940 0.00040 3.12252 3.13304 -0.02802 3.08367 -0.05067 1.95501 -1.26495 0.00058 -3.13828 -0.00004 -3.12111 -0.00036 3.13846 2.17229 -0.97600 -2.02602 1.10888 0.04986 -3.09844 -2.10944 1.05179 0.03344 -3.08850 2.14437 -0.97758 -3.11983 0.03794 0.00254 -3.12288 3.12778 -0.02298 0.00554 3.13797 -0.01056 -3.13209 3.11496 -0.00657 -0.00533 3.13572 -3.13784 0.00321 -0.07061 3.09882 -3.13646 0.03297 -3.09045 0.05160 -0.02505 3.11700 -3.12793 0.01083 -0.00640 3.13235 3.13576 -0.00299 -0.00529 3.13914 -3.13184 0.00172 -0.01790 3.11566 0.00248 -3.13727 -3.13958 0.00386 3.13869 -0.00600 0.00519 -3.13949 -3.13114 0.01357 0.00861 -3.12987 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000006 0.000001 0.000953 0.000169 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.258509e-10 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 3 4 4 5 5 5 6 6 7 8 8 9 9 9 10 10 10 12 12 13 13 14 14 15 15 16 16 17 17 18 19 20 20 22 22 23 23 25 19 21 24 10 11 7 9 18 11 15 25 18 25 11 26 27 12 28 29 13 14 16 30 17 31 19 20 21 32 21 33 34 22 23 35 24 36 24 37 38 1.7558 1.7691 1.7642 1.8439 1.7673 1.3595 1.4534 1.3473 1.2699 1.4027 1.3203 1.3235 1.3632 1.5317 1.0902 1.0905 1.5069 1.0898 1.0929 1.3959 1.3991 1.3933 1.0834 1.3915 1.0848 1.4034 1.4011 1.389 1.0828 1.392 1.0829 1.0787 1.39 1.3902 1.0838 1.39 1.0818 1.3906 1.0826 1.0792 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 38 102.4434 120.9205 109.7504 129.3271 122.5147 102.6368 103.066 112.2 107.7719 108.5473 109.2534 110.9466 107.9833 114.7239 107.6831 102.9936 111.55 111.0718 108.3157 121.2608 112.323 126.415 120.2923 120.9303 118.7681 121.067 119.7857 119.1409 121.0493 119.9473 119.0014 120.7221 121.2835 117.8482 118.808 120.5696 120.6123 118.762 120.6374 120.6006 109.944 122.8592 127.186 119.4883 118.81 121.683 121.4231 118.6777 119.8992 119.2541 119.2036 121.5421 118.6226 120.3294 121.0463 118.9204 120.3947 120.6848 118.9421 119.5807 121.4769 114.6028 121.9079 123.4891 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 73.7008 -51.1356 -165.4706 -0.5434 179.095 -179.5689 -0.0317 -66.682 173.0 56.2876 113.8811 -6.4369 -123.1493 0.0226 178.9075 179.5093 -1.6058 176.681 -2.9032 112.0147 -72.4755 0.0314 -179.8108 -0.0031 -178.8272 -0.0187 179.8207 124.4646 -55.9196 -116.0807 63.5352 2.8582 -177.526 -120.8525 60.2731 1.9251 -176.9493 122.8722 -56.0023 -178.7528 2.1739 0.1458 -178.9276 179.2082 -1.3152 0.3169 179.7935 -0.6045 -179.4558 178.4748 -0.3765 -0.3053 179.6642 -179.7867 0.1827 -4.0443 177.5497 -179.7047 1.8893 -177.0701 2.9563 -1.4354 178.591 -179.2186 0.6196 -0.3679 179.4704 179.6671 -0.1712 -0.3024 179.8593 -179.4422 0.0975 -1.0258 178.5139 0.1419 -179.752 -179.8848 0.2213 179.8335 -0.3437 0.2972 -179.88 -179.4004 0.7779 0.4932 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0514103828 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 6.448961 0.000000 5.367179 11.807474 0.000000 4.969191 6.967776 8.411266 0.000000 4.082480 8.455440 5.882861 3.798483 0.000000 2.948480 7.460404 5.903427 2.641000 2.944052 0.000000 3.533547 7.410023 6.329835 3.994527 1.334387 3.255896 0.000000 4.454526 9.349250 5.065191 5.890556 2.164868 4.557159 2.238321 0.000000 4.613808 8.510275 6.589201 2.706873 1.438068 2.488965 2.407412 3.569695 0.000000 4.671555 6.016318 8.728701 1.811564 5.028940 2.899713 4.975888 6.916865 4.171181 0.000000 3.840178 7.556040 6.689861 1.748881 2.427320 1.262232 2.885156 4.438643 1.520357 2.781079 0.000000 4.458241 4.513684 9.219160 2.773235 5.453272 3.650791 5.019764 7.109471 4.909520 1.503203 3.623149 0.000000 3.686639 3.987083 8.721547 3.174489 4.829144 3.589587 4.108831 6.216206 4.639819 2.535593 3.573764 1.392515 0.000000 5.516150 3.985442 10.414902 3.954074 6.837322 4.954591 6.349077 8.455009 6.272813 2.497715 4.978056 1.391147 2.392812 0.000000 2.697164 8.327650 4.514809 3.954850 2.887846 1.389185 3.338881 3.934019 2.918066 4.259072 2.325211 4.901178 4.644000 6.179729 0.000000 4.224802 2.700288 9.503361 4.501259 5.808221 4.846857 4.857969 6.894098 5.828637 3.807121 4.887569 2.416753 1.385453 2.769103 5.751302 0.000000 5.901070 2.699690 11.089273 5.089007 7.574290 5.938787 6.872364 8.980188 7.208546 3.785993 6.001697 2.421391 2.776719 1.387317 7.060280 2.410130 0.000000 4.586730 9.529623 5.101796 5.069343 1.336539 3.846036 2.188866 1.309307 2.509148 6.255509 3.571310 6.700334 6.025772 8.085591 3.312363 6.927272 8.792082 0.000000 1.723590 8.021009 3.976051 4.936685 3.432333 2.411363 3.456671 3.793388 3.926098 4.999137 3.397945 5.282694 4.758255 6.486498 1.396001 5.604377 7.141700 3.640287 0.000000 3.979698 9.701879 3.981959 4.684743 3.308050 2.435105 4.154445 4.191762 3.217165 5.207226 3.047943 6.076543 5.942226 7.347819 1.394005 7.103498 8.325070 3.347255 2.389734 0.000000 5.330690 1.732579 10.661760 5.297986 7.118852 5.881051 6.222196 8.274658 7.006289 4.283771 5.950791 2.781130 2.393064 2.388570 6.864483 1.386430 1.384460 8.270390 6.746528 8.206089 0.000000 2.685517 9.131823 2.692174 6.241295 4.182229 3.687220 4.294825 3.891160 4.878007 6.362193 4.614655 6.652745 6.081415 7.828073 2.426138 6.823801 8.429297 3.940037 1.384211 2.772416 7.970268 0.000000 4.492033 10.650090 2.699898 6.041997 4.084864 3.700933 4.883250 4.290649 4.325943 6.525956 4.361293 7.302613 7.053693 8.559007 2.422477 8.110244 9.459231 3.675363 2.768605 1.383468 9.247688 2.410630 0.000000 3.969934 10.383232 1.729521 6.696138 4.449580 4.173968 4.925127 4.127851 5.027785 7.008631 4.988336 7.538064 7.099540 8.758993 2.785370 7.976122 9.494606 3.939892 2.385576 2.387449 9.132103 1.384835 1.385040 0.000000 3.773712 8.054793 5.837675 5.284793 2.061511 4.192282 1.307852 1.349187 3.441387 6.180095 4.040497 6.141134 5.111274 7.435716 3.881342 5.660907 7.839036 2.077524 3.633211 4.553956 7.047236 4.079877 4.929979 4.698942 0.000000 5.254781 9.528049 6.337851 3.352890 2.064632 2.923899 3.289988 3.895284 1.089444 4.793355 2.162471 5.733187 5.603086 7.073543 3.085086 6.839680 8.099420 2.638603 4.247677 2.890218 7.985197 5.013928 3.923031 4.862792 4.112437 0.000000 5.407714 8.498251 7.626583 2.628175 2.073897 3.340118 2.773754 4.121442 1.090846 4.336782 2.160749 5.007571 4.763068 6.306284 3.966628 5.897384 7.213192 3.152254 4.925580 4.290437 7.024902 5.911396 5.392488 6.095756 3.870579 1.751644 0.000000 4.151677 6.485804 7.937437 2.377645 4.973804 2.351488 5.022441 6.744776 4.190620 1.091662 2.680841 2.155896 2.982087 3.105266 3.587014 4.244747 4.336115 6.074311 4.319120 4.507699 4.782387 5.632427 5.775863 6.240847 6.125599 4.681234 4.613034 0.000000 5.711544 6.468416 9.596323 2.363292 5.938265 3.807137 5.975939 7.906278 4.928949 1.089597 3.615685 2.146214 3.412423 2.600282 5.151622 4.553488 3.981201 7.165152 5.978815 5.958099 4.767438 7.317567 7.297593 7.882304 7.209046 5.434451 4.984585 1.757931 0.000000 3.086099 4.825896 7.881143 2.864145 3.776330 2.910522 3.034020 5.139907 3.732646 2.767552 2.828956 2.156639 1.082796 3.383476 3.854701 2.125653 3.859255 4.954031 3.981983 5.140584 3.365641 5.289471 6.216396 6.263961 4.058511 4.730371 3.936313 3.061587 3.788559 0.000000 6.295486 4.831816 10.954800 4.252604 7.493869 5.409885 7.150928 9.230335 6.765066 2.692241 5.424694 2.147657 3.379151 1.083255 6.672716 3.852290 2.132234 8.748056 7.111775 7.729537 3.365473 8.449572 8.977048 9.286679 8.287616 7.459996 6.783776 3.260062 2.350909 4.288006 0.000000 4.136846 2.849204 9.348594 5.118223 5.724981 5.218236 4.604687 6.503737 5.999289 4.676354 5.260584 3.394634 2.142478 3.850762 5.936030 1.081675 3.391020 6.731751 5.604618 7.295849 2.148833 6.707548 8.185882 7.916328 5.205787 7.044419 6.077524 5.044603 5.508092 2.441910 4.933944 0.000000 6.878063 2.852912 12.061159 6.015758 8.648208 6.939309 7.951237 10.059317 8.243641 4.642989 7.015963 3.398674 3.858335 2.145605 8.064963 3.392750 1.081642 9.870881 8.139766 9.312416 2.149318 9.409713 10.446834 10.480393 8.910562 9.113541 8.221023 5.178527 4.649655 4.940864 2.453215 4.288110 0.000000 5.343843 10.497020 4.906638 5.519438 2.127758 4.272431 3.214948 2.139722 2.847722 6.772912 4.000915 7.401350 6.866090 8.792221 3.622198 7.856826 9.599364 1.078640 4.131987 3.219318 9.172299 4.255161 3.374589 3.889978 3.135946 2.537006 3.503063 6.524783 7.603260 5.818452 9.368687 7.730647 10.669436 0.000000 4.838261 10.129675 4.833058 4.423858 3.566209 2.671761 4.598624 4.783382 3.067097 5.108564 2.975503 6.187465 6.238773 7.439669 2.143000 7.501141 8.535173 3.722211 3.373303 1.082649 8.549556 3.854856 2.133273 3.366826 5.167704 2.467258 4.037160 4.474907 5.712540 5.486546 7.705133 7.795190 9.498318 3.415435 0.000000 2.826239 9.125813 2.843390 7.051191 4.921632 4.552864 4.803996 4.288435 5.762540 7.056871 5.488681 7.156975 6.461415 8.258638 3.402871 7.010771 8.706899 4.626271 2.142738 3.853809 8.131698 1.081409 3.392756 2.149908 4.385365 5.988499 6.750010 6.347018 8.042811 5.719479 8.945045 6.774422 9.659943 5.032713 4.936213 0.000000 5.573139 11.692791 2.856882 6.734833 4.774440 4.572150 5.717945 4.921136 4.915952 7.317494 5.106478 8.206859 8.029425 9.460888 3.397849 9.128809 10.420424 4.221781 3.849778 2.139525 10.259512 3.392773 1.081220 2.150305 5.733280 4.302840 5.926832 6.571609 8.009681 7.189523 9.816143 9.223497 11.399477 3.657892 2.453062 4.290002 0.000000 3.897675 7.708907 6.294806 5.981818 3.101903 4.929145 2.089651 2.140430 4.425682 6.707932 4.867875 6.437473 5.254016 7.640049 4.641090 5.541053 7.855963 3.118178 4.131208 5.436551 6.909027 4.495003 5.732716 5.291216 1.078744 5.163126 4.779727 6.686864 7.762286 4.286240 8.571923 4.902663 8.899703 4.147801 6.131418 4.553962 6.578462 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2968751 0.0913851 0.0852271 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 5.023526 0.000000 5.425637 10.133082 0.000000 4.956046 7.046127 8.491760 0.000000 3.911173 8.040205 6.113642 3.814071 0.000000 3.003195 6.622367 5.959116 2.658026 3.057682 0.000000 3.747884 7.327254 6.894440 4.042018 1.359498 3.654237 0.000000 4.190929 8.605742 5.461436 5.905485 2.187042 4.680070 2.258403 0.000000 4.462311 8.249190 6.656134 2.743297 1.453354 2.503628 2.447658 3.606387 0.000000 4.899131 6.058846 8.779500 1.843938 5.147059 2.912754 5.294025 7.048449 4.230186 0.000000 3.783570 7.130839 6.756852 1.767261 2.478024 1.269904 3.085219 4.493073 1.531709 2.815610 0.000000 4.168950 4.552062 8.745808 2.827550 5.383989 3.221013 5.234978 6.979112 4.837586 1.506875 3.417121 0.000000 3.652369 4.024381 8.114296 3.901568 5.813173 3.309605 5.733799 7.143694 5.430685 2.518181 3.969737 1.395904 0.000000 4.622429 4.024172 9.637773 3.351924 5.730101 4.211741 5.258214 7.200205 5.362805 2.528895 4.160904 1.399072 2.405357 0.000000 2.734643 7.181979 4.557381 3.987229 3.049469 1.402659 3.839001 4.131143 2.934184 4.279421 2.344141 4.434835 4.206484 5.395747 0.000000 3.659074 2.731355 8.454741 5.062053 6.513354 4.339326 6.217431 7.519240 6.391497 3.806257 5.040272 2.428382 1.393277 2.788412 5.009114 0.000000 4.628189 2.733172 9.931500 4.643578 6.430245 5.061438 5.768718 7.564195 6.326212 3.812280 5.187398 2.429424 2.788782 1.391547 6.044549 2.426878 0.000000 4.172837 8.758558 5.191061 5.071821 1.347283 3.817168 2.213889 1.323465 2.531652 6.287726 3.552832 6.462876 6.685647 6.876781 3.288127 7.288191 7.456776 0.000000 1.755778 6.622216 4.013232 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3.409782 2.155949 3.871145 5.260561 1.082771 3.407016 7.711436 4.866053 6.432228 2.152506 5.774994 7.151572 6.853420 7.366117 7.647404 7.697150 4.685903 5.353074 2.471569 4.955874 0.000000 5.359352 2.872380 10.747710 5.314261 6.961993 5.958678 6.133352 7.986583 6.950561 4.682884 5.953203 3.411824 3.871662 2.155199 6.930732 3.406585 1.082889 8.000973 6.802525 8.280337 2.155223 8.025119 9.321544 9.192191 6.861013 7.939731 7.025543 5.547582 4.893323 4.954862 2.469384 4.299269 0.000000 4.719798 9.501990 4.616510 5.502468 2.134456 4.044416 3.240096 2.154286 2.862091 6.676245 3.890554 6.995221 7.140507 7.572504 3.295104 7.833075 8.223944 1.078720 3.588308 3.115545 8.330450 3.700615 3.245292 3.521213 3.162098 2.536390 3.624348 6.567562 7.600721 6.963538 7.747751 8.185576 8.847319 0.000000 4.877594 9.108388 4.879577 4.488575 3.917337 2.661757 5.109902 5.219200 3.252938 4.982015 3.064235 5.689334 5.641259 6.799396 2.143691 6.702620 7.705729 4.028204 3.382796 1.083832 7.644200 3.872671 2.146949 3.380329 5.711092 2.590017 4.161985 4.347583 5.839278 5.020917 7.143655 6.969673 8.618157 3.521988 0.000000 2.847382 7.417317 2.868818 7.068382 4.921964 4.587009 5.220895 4.288371 5.685291 7.182435 5.473822 6.744693 6.053298 7.406021 3.416819 6.098912 7.447250 4.356751 2.149665 3.870604 6.817466 1.081758 3.407926 2.157147 4.823069 5.770882 6.710346 6.913617 8.274692 5.769149 8.119904 5.868417 8.180170 4.402092 4.954403 0.000000 5.620532 10.329772 2.877911 6.817004 5.138934 4.592464 6.307396 5.478878 5.074226 7.248359 5.195015 7.686178 7.336446 8.761169 3.413975 8.124900 9.436014 4.560324 3.864817 2.151196 9.129914 3.406214 1.082633 2.154604 6.413494 4.347746 6.053949 6.591146 8.183014 6.644445 9.232198 8.122234 10.338631 3.722213 2.478208 4.302565 0.000000 4.248501 7.551824 7.154920 6.029959 3.133373 5.360156 2.101049 2.155620 4.473778 7.078095 5.066222 6.691784 6.981242 6.493740 5.225568 7.089268 6.595772 3.145009 4.753341 6.103566 6.888371 5.236006 6.502338 6.093993 1.079234 5.195455 4.740203 7.525226 7.922268 7.397259 6.571918 7.580100 6.755549 4.174943 6.730794 5.262299 7.361590 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2328463 0.1125863 0.0977343 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= 664 664 664 664 664 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 2711.3098229175 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 -0.0493728975 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2605.3535873694 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 -0.0451515298 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2737.5335943034 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 -0.0530814573 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2720.8386921165 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 -0.0507907936 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2675.1303662092 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 -0.0479388807 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2704.9985967917 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 -0.0498423124 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2711.0714195716 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 -0.0506213787 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2704.6605814873 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 -0.0499721456 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2706.3151209643 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 -0.0501565433 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2703.8098262552 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 -0.0501013953 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2691.8607236451 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 -0.0497880853 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2699.0663867183 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 -0.0499181405 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2704.3196851599 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 -0.0500134217 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2689.5617827363 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 -0.0492631112 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2702.4372966669 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 -0.0499595047 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2694.3828034152 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 -0.0499981669 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2692.8245167267 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 -0.0496323933 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2694.0094868907 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 -0.0495605570 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2691.7492752068 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 -0.0497000985 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2701.5446801804 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 -0.0500548392 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2688.1495952246 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 -0.0493894946 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2691.1660229508 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 -0.0495574644 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2687.4387449662 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 -0.0493928229 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2687.8370103532 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 -0.0493671966 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2690.4187718474 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 -0.0495017646 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2687.9321801657 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 -0.0492730234 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2688.7484155670 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 -0.0493678264 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2694.7049590087 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 -0.0497130079 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2690.7221295672 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 -0.0493720590 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2689.1542611129 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 -0.0493711372 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2688.7166070319 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 -0.0493686815 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2690.6582504382 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 -0.0494828359 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2692.9613998864 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 -0.0494347083 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2696.2870106284 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 -0.0497358402 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2697.1975399932 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 -0.0498196737 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2707.3836221663 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 -0.0498420915 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2701.7911311807 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 -0.0499101273 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2694.7826736585 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 -0.0496890089 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2700.5707730371 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 -0.0499141034 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2699.9673637729 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 -0.0498416434 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2701.7416574576 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 -0.0499083985 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2721.3998632950 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 -0.0496255069 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2707.7015419556 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 -0.0498135826 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2739.8689169600 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 -0.0505225010 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2745.0701894601 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 -0.0509539286 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2742.6389381092 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 -0.0507060704 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2755.0429890436 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 -0.0513001514 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2758.8919334974 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 -0.0512814516 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2755.5839442160 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 -0.0511626047 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2755.5041632411 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 -0.0511150139 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2754.5038521398 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 -0.0510798958 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2756.2169651455 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 -0.0511103725 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2757.2995172340 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 -0.0511288301 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2787.8561725175 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 -0.0519621131 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2788.0406354181 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 -0.0520492429 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2759.9124018158 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 -0.0511648653 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2767.9669816085 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 -0.0513883963 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2763.4014539555 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 -0.0512682319 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2768.4355656861 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 -0.0512939691 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2765.5073299374 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 -0.0513194968 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2766.4702705585 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 -0.0513652482 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2764.8125815337 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 -0.0513103223 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2771.1080063852 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 -0.0517109004 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2767.0390449200 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 -0.0514313348 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2766.2841683000 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 -0.0513672571 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2766.4106093912 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 -0.0513659016 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2767.9750713520 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 -0.0513902144 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2766.5724618107 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 -0.0513697971 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2766.7101429524 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 -0.0513730946 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2766.7191742402 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 -0.0513784816 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2766.7352798800 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 -0.0513805314 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2766.7118135081 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 -0.0513826306 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2766.7511863991 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 -0.0513830742 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 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= 1.16D-06 NBF= 660 NBsUse= 658 1.00D-06 EigRej= 7.25D-07 NBFU= 658 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= 663 663 663 663 663 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -2653.20613815814 -2653.41800193464 -0.211863776497 -2653.74452555552 -0.326523620886 -2653.77634185181 -0.031816296291 -2653.80021824046 -0.023876388645 -2653.80077336717 -0.000555126718 -2653.80087893600 -0.000105568826 -2653.80088820356 -0.000009267563 -2653.80088933869 -0.000001135127 -2653.80088954193 -0.000000203241 -2653.80088955308 -0.000000011151 -2653.80088955430 -0.000000001217 -2653.80088955449 -0.000000000188 -2653.80088955454 -0.000000000052 -2653.80088955457 -0.000000000032 -2653.80088955 15 2.647005672031e+03 -1.175954073275e+04 3.710060285577e+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. 5.47882155e-01 2.88652160e+00 -1.12645660e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 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 0.011876808 0.006565932 0.007269497 0.009028460 0.007529458 0.010326122 -0.013024458 0.008111831 0.000458197 0.003134375 -0.011923764 0.000376711 -0.003275124 -0.008153084 -0.007607786 0.004260656 0.005125884 -0.004447606 0.017337385 0.001846643 0.005818459 -0.011303670 0.007541424 0.007922256 -0.000142697 -0.008236163 -0.004257928 0.003651064 0.002307559 -0.005410632 -0.001382809 -0.005333063 0.000599178 -0.000511132 0.000034791 -0.001857798 -0.004970191 -0.000094375 0.001765289 0.002310246 -0.001610991 -0.003927688 -0.001532233 0.000653537 -0.001338274 -0.002936487 0.001442733 0.004113841 0.004824063 0.000473227 -0.001916576 -0.011777682 -0.008090662 -0.009090954 -0.005862913 -0.000798121 -0.002717865 -0.001763624 -0.003457285 -0.004076269 -0.004721982 -0.003883039 -0.005358730 -0.000634091 0.004863677 0.002366291 -0.002891107 -0.002906799 -0.003095001 0.006721980 -0.003818632 -0.000051569 0.002688059 0.010452640 0.014295789 -0.000835524 0.000963075 -0.000758932 0.000810747 -0.000016506 0.000898078 -0.001367641 0.000350670 0.000410057 0.000672276 -0.000853310 -0.000135047 -0.000095159 0.000329142 -0.000413518 0.000188386 -0.000635651 -0.001162954 -0.000148261 0.000630010 0.001008865 0.001146458 0.000447705 0.000271372 0.000536980 0.000165288 -0.000789473 0.000823921 -0.000807775 0.000175045 -0.000041103 0.000218343 0.000493715 -0.001195261 0.000194511 -0.000465465 0.000401288 0.000371137 0.000311304 0.017337385 0.004967908 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2653.80795448082 -2653.80797967720 -0.000025196381 -2653.80797980202 -0.000000124823 -2653.80797990431 -0.000000102289 -2653.80797991508 -0.000000010768 -2653.80797991729 -0.000000002215 -2653.80797991734 -0.000000000049 -2653.80797991728 0.000000000060 -2653.80797991716 0.000000000126 -2653.80797991716 -0.000000000001 -2653.80797992 10 2.646229678906e+03 -1.179515949214e+04 3.728429755678e+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) PT887186S Fri Jul 23 16:36:26 2021 4.38155055e-01 2.42187493e+00 -2.28444358e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -2653.8079799 4.655E-9 3.276E-6 -6.6452747,3.5487052,3.0965695,0.9935242,5.5836642,5.3230463 C01 [X(C17H13Cl3N4S1)] -0.289466 -1.9710217 -2.7032247 -0.000002208 -0.000002954 0.000002441 -0.000002492 -0.000002926 0.000007146 -0.000000466 -0.000001535 0.000004110 0.000001417 0.000001571 -0.000002618 0.000002888 -0.000004308 -0.000001756 -0.000002007 0.000003395 -0.000001208 -0.000000528 -0.000007843 -0.000005292 -0.000002246 -0.000008805 -0.000001960 0.000000655 0.000002911 -0.000007417 0.000002218 0.000007463 -0.000003802 -0.000000474 -0.000001113 -0.000003037 -0.000000609 0.000005109 0.000000869 0.000000121 0.000001189 0.000002292 0.000001658 0.000000594 0.000001262 0.000000383 0.000001816 0.000002599 -0.000000272 0.000001405 0.000006957 -0.000001700 -0.000002807 0.000000381 -0.000001449 -0.000002151 -0.000005420 -0.000000036 -0.000001194 0.000002621 0.000000584 0.000002447 -0.000001170 -0.000001300 0.000001181 0.000005368 -0.000000896 -0.000002490 0.000002663 0.000000574 0.000001535 0.000000696 -0.000001031 0.000000848 0.000003802 -0.000000837 -0.000003821 -0.000004605 0.000002450 0.000001483 -0.000005030 0.000001726 -0.000000069 -0.000006950 0.000002052 0.000005431 -0.000000626 0.000002117 0.000005535 -0.000002577 0.000001139 0.000004754 0.000004731 0.000000182 0.000000786 -0.000001875 -0.000001112 0.000001648 0.000007623 -0.000000574 -0.000001620 0.000002202 0.000000616 -0.000002765 -0.000003570 0.000001789 0.000004211 -0.000001653 -0.000001656 -0.000002824 0.000005567 0.000000764 0.000002916 0.000000485 -0.000001440 -0.000009000 -0.000003251 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-DEPAZ13 PAULAPLA Optimization imibenconazole_cis CONF132 octanol 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_cis CONF132 octanol 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_cis/octanol/CONF132/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 1.7558 1.7691 1.7642 1.8439 1.7673 1.3595 1.4534 1.3473 1.2699 1.4027 1.3203 1.3235 1.3632 1.5317 1.0902 1.0905 1.5069 1.0898 1.0929 1.3959 1.3991 1.3933 1.0834 1.3915 1.0848 1.4034 1.4011 1.389 1.0828 1.392 1.0829 1.0787 1.39 1.3902 1.0838 1.39 1.0818 1.3906 1.0826 1.0792 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 38 102.4434 120.9205 109.7504 129.3271 122.5147 102.6368 103.066 112.2 107.7719 108.5473 109.2534 110.9466 107.9833 114.7239 107.6831 102.9936 111.55 111.0718 108.3157 121.2608 112.323 126.415 120.2923 120.9303 118.7681 121.067 119.7857 119.1409 121.0493 119.9473 119.0014 120.7221 121.2835 117.8482 118.808 120.5696 120.6123 118.762 120.6374 120.6006 109.944 122.8592 127.186 119.4883 118.81 121.683 121.4231 118.6777 119.8992 119.2541 119.2036 121.5421 118.6226 120.3294 121.0463 118.9204 120.3947 120.6848 118.9421 119.5807 121.4769 114.6028 121.9079 123.4891 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 73.7008 -51.1356 -165.4706 -0.5434 179.095 -179.5689 -0.0317 -66.682 173.0 56.2876 113.8811 -6.4369 -123.1493 0.0226 178.9075 179.5093 -1.6058 176.681 -2.9032 112.0147 -72.4755 0.0314 -179.8108 -0.0031 -178.8272 -0.0187 179.8207 124.4646 -55.9196 -116.0807 63.5352 2.8582 -177.526 -120.8525 60.2731 1.9251 -176.9493 122.8722 -56.0023 -178.7528 2.1739 0.1458 -178.9276 179.2082 -1.3152 0.3169 179.7935 -0.6045 -179.4558 178.4748 -0.3765 -0.3053 179.6642 -179.7867 0.1827 -4.0443 177.5497 -179.7047 1.8893 -177.0701 2.9563 -1.4354 178.591 -179.2186 0.6196 -0.3679 179.4704 179.6671 -0.1712 -0.3024 179.8593 -179.4422 0.0975 -1.0258 178.5139 0.1419 -179.752 -179.8848 0.2213 179.8335 -0.3437 0.2972 -179.88 -179.4004 0.7779 0.4932 -179.3285 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00282 0.00319 0.00433 0.00737 0.00865 0.01359 0.01582 0.01701 0.01706 0.01724 0.01785 0.01828 0.02050 0.02198 0.02230 0.02364 0.02462 0.02565 0.02574 0.02601 0.02671 0.02840 0.02878 0.02923 0.02932 0.03226 0.03661 0.03799 0.04902 0.05133 0.05566 0.05786 0.06450 0.07303 0.08782 0.09073 0.09275 0.10989 0.11230 0.11285 0.11517 0.11743 0.11757 0.11855 0.12214 0.12532 0.12832 0.13032 0.15041 0.15120 0.15472 0.15766 0.16718 0.17559 0.17901 0.18166 0.18514 0.19100 0.19261 0.19358 0.20035 0.20451 0.21423 0.22105 0.23002 0.23197 0.24272 0.24876 0.25198 0.25334 0.25701 0.27403 0.29245 0.31662 0.32414 0.32527 0.33582 0.34018 0.34406 0.34895 0.35565 0.35626 0.35925 0.36020 0.36126 0.36154 0.36360 0.36556 0.36969 0.37257 0.37410 0.40261 0.41027 0.41805 0.42075 0.42929 0.44604 0.45744 0.46270 0.46360 0.46442 0.47768 0.49981 0.50482 0.50952 0.55811 0.59127 0.77653 Angle between quadratic step and forces= 67.77 degrees. 1 2 0.00004443 0.00000000 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 3.31794 3.34303 3.33390 3.48454 3.33964 2.56908 2.74644 2.54600 2.39977 2.65064 2.49510 2.50099 2.57611 2.89451 2.06012 2.06075 2.84758 2.05933 2.06534 2.63788 2.64386 2.63291 2.04730 2.62964 2.04993 2.65210 2.64778 2.62475 2.04614 2.63050 2.04636 2.03848 2.62680 2.62705 2.04814 2.62673 2.04423 2.62780 2.04588 2.03946 1.78797 2.11046 1.91551 2.25718 2.13828 1.79135 1.79884 1.95826 1.88097 1.89451 1.90683 1.93638 1.88466 2.00231 1.87942 1.79758 1.94691 1.93857 1.89047 2.11640 1.96041 2.20636 2.09950 2.11063 2.07289 2.11302 2.09066 2.07940 2.11271 2.09348 2.07697 2.10700 2.11680 2.05684 2.07359 2.10434 2.10508 2.07279 2.10552 2.10488 1.91888 2.14430 2.21981 2.08546 2.07363 2.12377 2.11923 2.07132 2.09264 2.08138 2.08050 2.12131 2.07036 2.10015 2.11266 2.07555 2.10128 2.10635 2.07593 2.08708 2.12017 2.00020 2.12769 2.15529 1.28632 -0.89248 -2.88801 -0.00948 3.12580 -3.13407 -0.00055 -1.16382 3.01942 0.98240 1.98760 -0.11235 -2.14936 0.00039 3.12252 3.13303 -0.02803 3.08367 -0.05067 1.95502 -1.26494 0.00055 -3.13829 -0.00005 -3.12112 -0.00033 3.13846 2.17232 -0.97598 -2.02599 1.10890 0.04988 -3.09841 -2.10927 1.05196 0.03360 -3.08835 2.14452 -0.97742 -3.11982 0.03794 0.00254 -3.12288 3.12777 -0.02296 0.00553 3.13799 -0.01055 -3.13209 3.11497 -0.00657 -0.00533 3.13573 -3.13787 0.00319 -0.07059 3.09883 -3.13644 0.03297 -3.09046 0.05160 -0.02505 3.11700 -3.12796 0.01081 -0.00642 3.13235 3.13578 -0.00299 -0.00528 3.13914 -3.13186 0.00170 -0.01790 3.11566 0.00248 -3.13726 -3.13958 0.00386 3.13869 -0.00600 0.00519 -3.13950 -3.13113 0.01358 0.00861 -3.12987 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00001 -0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 -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 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00003 -0.00003 -0.00003 -0.00001 0.00000 0.00001 0.00002 0.00003 0.00003 -0.00003 -0.00003 0.00002 0.00000 0.00002 0.00001 -0.00002 -0.00001 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00005 -0.00005 -0.00004 -0.00004 -0.00003 -0.00003 -0.00002 -0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 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 -0.00001 -0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 3.31793 3.34302 3.33389 3.48455 3.33964 2.56907 2.74644 2.54600 2.39977 2.65064 2.49510 2.50099 2.57611 2.89450 2.06012 2.06075 2.84758 2.05933 2.06534 2.63787 2.64387 2.63291 2.04730 2.62964 2.04993 2.65210 2.64778 2.62475 2.04614 2.63051 2.04636 2.03848 2.62680 2.62704 2.04814 2.62673 2.04423 2.62780 2.04588 2.03945 1.78798 2.11047 1.91551 2.25717 2.13828 1.79135 1.79884 1.95827 1.88097 1.89450 1.90683 1.93638 1.88467 2.00230 1.87943 1.79757 1.94693 1.93857 1.89047 2.11640 1.96041 2.20635 2.09950 2.11063 2.07290 2.11302 2.09066 2.07940 2.11271 2.09348 2.07697 2.10700 2.11679 2.05684 2.07359 2.10433 2.10508 2.07279 2.10553 2.10487 1.91888 2.14430 2.21982 2.08546 2.07363 2.12377 2.11923 2.07131 2.09264 2.08138 2.08050 2.12131 2.07036 2.10014 2.11266 2.07555 2.10128 2.10635 2.07593 2.08708 2.12017 2.00020 2.12769 2.15529 1.28632 -0.89249 -2.88801 -0.00948 3.12580 -3.13409 -0.00056 -1.16383 3.01941 0.98239 1.98757 -0.11237 -2.14939 0.00039 3.12253 3.13304 -0.02801 3.08369 -0.05064 1.95500 -1.26497 0.00057 -3.13829 -0.00004 -3.12112 -0.00035 3.13846 2.17230 -0.97600 -2.02601 1.10888 0.04986 -3.09843 -2.10932 1.05191 0.03356 -3.08839 2.14449 -0.97746 -3.11984 0.03793 0.00253 -3.12289 3.12778 -0.02295 0.00554 3.13799 -0.01054 -3.13209 3.11498 -0.00657 -0.00533 3.13573 -3.13786 0.00320 -0.07058 3.09883 -3.13643 0.03298 -3.09046 0.05160 -0.02506 3.11700 -3.12795 0.01082 -0.00641 3.13236 3.13578 -0.00300 -0.00528 3.13913 -3.13186 0.00170 -0.01790 3.11566 0.00248 -3.13726 -3.13958 0.00386 3.13869 -0.00600 0.00519 -3.13950 -3.13113 0.01358 0.00860 -3.12987 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000005 0.000001 0.000226 0.000044 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.555052e-10 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 3 4 4 5 5 5 6 6 7 8 8 9 9 9 10 10 10 12 12 13 13 14 14 15 15 16 16 17 17 18 19 20 20 22 22 23 23 25 19 21 24 10 11 7 9 18 11 15 25 18 25 11 26 27 12 28 29 13 14 16 30 17 31 19 20 21 32 21 33 34 22 23 35 24 36 24 37 38 1.7558 1.7691 1.7642 1.8439 1.7673 1.3595 1.4534 1.3473 1.2699 1.4027 1.3203 1.3235 1.3632 1.5317 1.0902 1.0905 1.5069 1.0898 1.0929 1.3959 1.3991 1.3933 1.0834 1.3915 1.0848 1.4034 1.4011 1.389 1.0828 1.392 1.0829 1.0787 1.39 1.3902 1.0838 1.39 1.0818 1.3906 1.0826 1.0792 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 38 102.4434 120.9205 109.7504 129.3271 122.5147 102.6368 103.066 112.2 107.7719 108.5473 109.2534 110.9466 107.9833 114.7239 107.6831 102.9936 111.55 111.0718 108.3157 121.2608 112.323 126.415 120.2923 120.9303 118.7681 121.067 119.7857 119.1409 121.0493 119.9473 119.0014 120.7221 121.2835 117.8482 118.808 120.5696 120.6123 118.762 120.6374 120.6006 109.944 122.8592 127.186 119.4883 118.81 121.683 121.4231 118.6777 119.8992 119.2541 119.2036 121.5421 118.6226 120.3294 121.0463 118.9204 120.3947 120.6848 118.9421 119.5807 121.4769 114.6028 121.9079 123.4891 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 73.7008 -51.1356 -165.4706 -0.5434 179.095 -179.5689 -0.0317 -66.682 173.0 56.2876 113.8811 -6.4369 -123.1493 0.0226 178.9075 179.5093 -1.6058 176.681 -2.9032 112.0147 -72.4755 0.0314 -179.8108 -0.0031 -178.8272 -0.0187 179.8207 124.4646 -55.9196 -116.0807 63.5352 2.8582 -177.526 -120.8525 60.2731 1.9251 -176.9493 122.8722 -56.0023 -178.7528 2.1739 0.1458 -178.9276 179.2082 -1.3152 0.3169 179.7935 -0.6045 -179.4558 178.4748 -0.3765 -0.3053 179.6642 -179.7867 0.1827 -4.0443 177.5497 -179.7047 1.8893 -177.0701 2.9563 -1.4354 178.591 -179.2186 0.6196 -0.3679 179.4704 179.6671 -0.1712 -0.3024 179.8593 -179.4422 0.0975 -1.0258 178.5139 0.1419 -179.752 -179.8848 0.2213 179.8335 -0.3437 0.2972 -179.88 -179.4004 0.7779 0.4932 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2766.7511863991 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 -0.0513830742 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 5.023526 0.000000 5.425637 10.133082 0.000000 4.956046 7.046127 8.491760 0.000000 3.911173 8.040205 6.113642 3.814071 0.000000 3.003195 6.622367 5.959116 2.658026 3.057682 0.000000 3.747884 7.327254 6.894440 4.042018 1.359498 3.654237 0.000000 4.190929 8.605742 5.461436 5.905485 2.187042 4.680070 2.258403 0.000000 4.462311 8.249190 6.656134 2.743297 1.453354 2.503628 2.447658 3.606387 0.000000 4.899131 6.058846 8.779500 1.843938 5.147059 2.912754 5.294025 7.048449 4.230186 0.000000 3.783570 7.130839 6.756852 1.767261 2.478024 1.269904 3.085219 4.493073 1.531709 2.815610 0.000000 4.168950 4.552062 8.745808 2.827550 5.383989 3.221013 5.234978 6.979112 4.837586 1.506875 3.417121 0.000000 3.652369 4.024381 8.114296 3.901568 5.813173 3.309605 5.733799 7.143694 5.430685 2.518181 3.969737 1.395904 0.000000 4.622429 4.024172 9.637773 3.351924 5.730101 4.211741 5.258214 7.200205 5.362805 2.528895 4.160904 1.399072 2.405357 0.000000 2.734643 7.181979 4.557381 3.987229 3.049469 1.402659 3.839001 4.131143 2.934184 4.279421 2.344141 4.434835 4.206484 5.395747 0.000000 3.659074 2.731355 8.454741 5.062053 6.513354 4.339326 6.217431 7.519240 6.391497 3.806257 5.040272 2.428382 1.393277 2.788412 5.009114 0.000000 4.628189 2.733172 9.931500 4.643578 6.430245 5.061438 5.768718 7.564195 6.326212 3.812280 5.187398 2.429424 2.788782 1.391547 6.044549 2.426878 0.000000 4.172837 8.758558 5.191061 5.071821 1.347283 3.817168 2.213889 1.323465 2.531652 6.287726 3.552832 6.462876 6.685647 6.876781 3.288127 7.288191 7.456776 0.000000 1.755778 6.622216 4.013232 4.951639 3.459673 2.438938 3.910763 3.835271 3.860361 5.100210 3.379842 4.849743 4.372114 5.637950 1.403431 4.793084 5.972920 3.420402 0.000000 4.024521 8.529718 4.021839 4.745359 3.618065 2.443716 4.708837 4.592155 3.338849 5.152333 3.117748 5.578404 5.362708 6.633531 1.401147 6.254892 7.376766 3.551764 2.402077 0.000000 4.161261 1.769054 9.363960 5.344170 6.778348 5.095229 6.215475 7.706785 6.770510 4.289798 5.544904 2.783037 2.394888 2.395447 5.857611 1.388960 1.392002 7.636017 5.576109 7.191287 0.000000 2.714270 7.548144 2.723610 6.269821 4.259591 3.718362 4.783063 4.022400 4.840353 6.448994 4.617015 6.202798 5.605788 6.988081 2.439480 5.892429 7.223896 3.772197 1.390042 2.788874 6.703852 0.000000 4.537921 9.279405 2.732817 6.106473 4.394684 3.719072 5.465232 4.761708 4.434333 6.488086 4.426880 6.790392 6.411454 7.819521 2.434505 7.139220 8.430874 3.898288 2.782206 1.390172 8.106671 2.425771 0.000000 4.003928 8.830351 1.764223 6.740664 4.652609 4.194928 5.476774 4.478250 5.060001 7.027322 5.019847 7.039310 6.499633 7.954942 2.793222 6.969278 8.347627 3.980772 2.390713 2.394989 7.879871 1.390008 1.390571 0.000000 3.893855 7.716735 6.496762 5.323969 2.092114 4.531116 1.320348 1.363218 3.487658 6.464236 4.199127 6.258965 6.565497 6.255326 4.351985 6.862548 6.554313 2.103728 4.063899 5.135154 6.841504 4.601550 5.583849 5.326742 0.000000 5.025849 9.099848 6.254600 3.431823 2.065893 2.856993 3.318902 3.913339 1.090169 4.807629 2.153100 5.567273 6.045640 6.255899 2.971834 7.077670 7.252820 2.642526 4.054814 2.885447 7.603807 4.831158 3.894633 4.743727 4.143198 0.000000 5.309025 8.662933 7.699876 2.665851 2.075980 3.364375 2.708255 4.162360 1.090500 4.420197 2.174764 5.134889 5.955392 5.474339 3.991870 6.933885 6.514658 3.221402 4.897385 4.381178 7.160195 5.902933 5.481437 6.134808 3.851724 1.764011 0.000000 4.946518 6.533745 8.260740 2.410063 5.338522 2.676115 5.713296 7.211805 4.350457 1.089753 2.887811 2.159764 2.618559 3.434280 3.907472 4.009750 4.588091 6.341557 4.846791 4.592290 4.794577 6.109126 5.903342 6.539692 6.818566 4.706919 4.714039 0.000000 5.950898 6.527429 9.833817 2.345388 6.011979 3.961500 6.116634 7.984914 5.001198 1.092929 3.711287 2.156251 3.256948 2.823200 5.334180 4.452557 4.143783 7.210948 6.191851 6.123531 4.787374 7.537713 7.478677 8.082694 7.340452 5.560322 5.002288 1.769355 0.000000 3.773681 4.872335 7.550843 4.116890 5.906437 3.061825 6.061603 7.250314 5.430036 2.718554 3.943700 2.150526 1.083384 3.390064 3.800497 2.141268 3.872014 6.666183 4.087993 4.780229 3.374609 5.228945 5.785765 5.963207 6.865150 5.864242 6.071009 2.361087 3.511836 0.000000 5.354639 4.872470 10.269961 3.144257 5.773309 4.643754 5.250622 7.363463 5.320225 2.738044 4.291242 2.156248 3.391988 1.084777 5.910252 3.873158 2.139361 7.017942 6.280608 7.083605 3.376183 7.652213 8.329548 8.559208 6.341898 6.256269 5.212529 3.793909 2.759190 4.292038 0.000000 3.796927 2.870752 8.201237 5.949283 7.088978 4.838970 6.857722 7.901022 7.048410 4.673238 5.718784 3.409782 2.155949 3.871145 5.260561 1.082771 3.407016 7.711436 4.866053 6.432228 2.152506 5.774994 7.151572 6.853420 7.366117 7.647404 7.697150 4.685903 5.353074 2.471569 4.955874 0.000000 5.359352 2.872380 10.747710 5.314261 6.961993 5.958678 6.133352 7.986583 6.950561 4.682884 5.953203 3.411824 3.871662 2.155199 6.930732 3.406585 1.082889 8.000973 6.802525 8.280337 2.155223 8.025119 9.321544 9.192191 6.861013 7.939731 7.025543 5.547582 4.893323 4.954862 2.469384 4.299269 0.000000 4.719798 9.501990 4.616510 5.502468 2.134456 4.044416 3.240096 2.154286 2.862091 6.676245 3.890554 6.995221 7.140507 7.572504 3.295104 7.833075 8.223944 1.078720 3.588308 3.115545 8.330450 3.700615 3.245292 3.521213 3.162098 2.536390 3.624348 6.567562 7.600721 6.963538 7.747751 8.185576 8.847319 0.000000 4.877594 9.108388 4.879577 4.488575 3.917337 2.661757 5.109902 5.219200 3.252938 4.982015 3.064235 5.689334 5.641259 6.799396 2.143691 6.702620 7.705729 4.028204 3.382796 1.083832 7.644200 3.872671 2.146949 3.380329 5.711092 2.590017 4.161985 4.347583 5.839278 5.020917 7.143655 6.969673 8.618157 3.521988 0.000000 2.847382 7.417317 2.868818 7.068382 4.921964 4.587009 5.220895 4.288371 5.685291 7.182435 5.473822 6.744693 6.053298 7.406021 3.416819 6.098912 7.447250 4.356751 2.149665 3.870604 6.817466 1.081758 3.407926 2.157147 4.823069 5.770882 6.710346 6.913617 8.274692 5.769149 8.119904 5.868417 8.180170 4.402092 4.954403 0.000000 5.620532 10.329772 2.877911 6.817004 5.138934 4.592464 6.307396 5.478878 5.074226 7.248359 5.195015 7.686178 7.336446 8.761169 3.413975 8.124900 9.436014 4.560324 3.864817 2.151196 9.129914 3.406214 1.082633 2.154604 6.413494 4.347746 6.053949 6.591146 8.183014 6.644445 9.232198 8.122234 10.338631 3.722213 2.478208 4.302565 0.000000 4.248501 7.551824 7.154920 6.029959 3.133373 5.360156 2.101049 2.155620 4.473778 7.078095 5.066222 6.691784 6.981242 6.493740 5.225568 7.089268 6.595772 3.145009 4.753341 6.103566 6.888371 5.236006 6.502338 6.093993 1.079234 5.195455 4.740203 7.525226 7.922268 7.397259 6.571918 7.580100 6.755549 4.174943 6.730794 5.262299 7.361590 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2328463 0.1125863 0.0977343 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= 1.16D-06 NBF= 660 NBsUse= 658 1.00D-06 EigRej= 7.25D-07 NBFU= 658 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= 663 663 663 663 663 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -2653.80797991730 -2653.80797991732 -0.000000000017 -2653.80797992 2 2.646229678918e+03 -1.179515949270e+04 3.728429756224e+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= 9.8629, EpsInf= 2.0435) 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. 11696 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= 5.81D-14 1.00D-09 XBig12= 3.42D+02 5.52D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 5.81D-14 1.00D-09 XBig12= 6.92D+01 1.22D+00. 114 vectors produced by pass 2 Test12= 5.81D-14 1.00D-09 XBig12= 5.81D-01 8.59D-02. 114 vectors produced by pass 3 Test12= 5.81D-14 1.00D-09 XBig12= 4.04D-03 3.99D-03. 114 vectors produced by pass 4 Test12= 5.81D-14 1.00D-09 XBig12= 1.25D-05 2.24D-04. 114 vectors produced by pass 5 Test12= 5.81D-14 1.00D-09 XBig12= 2.70D-08 1.19D-05. 64 vectors produced by pass 6 Test12= 5.81D-14 1.00D-09 XBig12= 4.94D-11 5.17D-07. 4 vectors produced by pass 7 Test12= 5.81D-14 1.00D-09 XBig12= 6.89D-14 2.20D-08. 1 vectors produced by pass 8 Test12= 5.81D-14 1.00D-09 XBig12= 1.04D-16 1.34D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 753 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 382.42 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 428.571 -35.533 397.812 -43.639 -42.841 320.870 473.754 -41.649 470.844 -58.687 -51.958 381.986 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT115380.800S Fri Jul 23 18:39:07 2021 4.38155079e-01 2.42187481e+00 -2.28444354e+00 4.28570792e+02 -3.55331400e+01 3.97811582e+02 -4.36389846e+01 -4.28411831e+01 3.20869901e+02 -4.7734 -0.0022 -0.0020 -0.0007 4.1700 8.2726 12.5159 23.5406 27.8354 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 12.4213 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-0.000004310 -0.000001757 -0.000002000 0.000003402 -0.000001213 -0.000000524 -0.000007844 -0.000005290 -0.000002247 -0.000008805 -0.000001963 0.000000655 0.000002915 -0.000007418 0.000002216 0.000007466 -0.000003806 -0.000000473 -0.000001129 -0.000003035 -0.000000606 0.000005114 0.000000867 0.000000115 0.000001181 0.000002293 0.000001662 0.000000595 0.000001265 0.000000377 0.000001819 0.000002597 -0.000000267 0.000001408 0.000006964 -0.000001699 -0.000002813 0.000000379 -0.000001452 -0.000002148 -0.000005414 -0.000000036 -0.000001188 0.000002628 0.000000583 0.000002444 -0.000001173 -0.000001304 0.000001185 0.000005363 -0.000000900 -0.000002488 0.000002666 0.000000574 0.000001538 0.000000698 -0.000001024 0.000000847 0.000003805 -0.000000840 -0.000003821 -0.000004607 0.000002449 0.000001483 -0.000005031 0.000001726 -0.000000070 -0.000006950 0.000002052 0.000005430 -0.000000626 0.000002117 0.000005535 -0.000002577 0.000001138 0.000004755 0.000004730 0.000000182 0.000000786 -0.000001875 -0.000001112 0.000001648 0.000007623 -0.000000574 -0.000001620 0.000002203 0.000000615 -0.000002766 -0.000003571 0.000001790 0.000004210 -0.000001654 -0.000001656 -0.000002825 0.000005565 0.000000764 0.000002916 0.000000485 -0.000001439 -0.000009000 -0.000003250 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 23-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=n-Octanol) 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_cis/octanol/CO #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 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=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction imibenconazole_cis CONF132 octanol 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 2766.7511863991 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 -0.0513830742 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.023526 0.000000 5.425637 10.133082 0.000000 4.956046 7.046127 8.491760 0.000000 3.911173 8.040205 6.113642 3.814071 0.000000 3.003195 6.622367 5.959116 2.658026 3.057682 0.000000 3.747884 7.327254 6.894440 4.042018 1.359498 3.654237 0.000000 4.190929 8.605742 5.461436 5.905485 2.187042 4.680070 2.258403 0.000000 4.462311 8.249190 6.656134 2.743297 1.453354 2.503628 2.447658 3.606387 0.000000 4.899131 6.058846 8.779500 1.843938 5.147059 2.912754 5.294025 7.048449 4.230186 0.000000 3.783570 7.130839 6.756852 1.767261 2.478024 1.269904 3.085219 4.493073 1.531709 2.815610 0.000000 4.168950 4.552062 8.745808 2.827550 5.383989 3.221013 5.234978 6.979112 4.837586 1.506875 3.417121 0.000000 3.652369 4.024381 8.114296 3.901568 5.813173 3.309605 5.733799 7.143694 5.430685 2.518181 3.969737 1.395904 0.000000 4.622429 4.024172 9.637773 3.351924 5.730101 4.211741 5.258214 7.200205 5.362805 2.528895 4.160904 1.399072 2.405357 0.000000 2.734643 7.181979 4.557381 3.987229 3.049469 1.402659 3.839001 4.131143 2.934184 4.279421 2.344141 4.434835 4.206484 5.395747 0.000000 3.659074 2.731355 8.454741 5.062053 6.513354 4.339326 6.217431 7.519240 6.391497 3.806257 5.040272 2.428382 1.393277 2.788412 5.009114 0.000000 4.628189 2.733172 9.931500 4.643578 6.430245 5.061438 5.768718 7.564195 6.326212 3.812280 5.187398 2.429424 2.788782 1.391547 6.044549 2.426878 0.000000 4.172837 8.758558 5.191061 5.071821 1.347283 3.817168 2.213889 1.323465 2.531652 6.287726 3.552832 6.462876 6.685647 6.876781 3.288127 7.288191 7.456776 0.000000 1.755778 6.622216 4.013232 4.951639 3.459673 2.438938 3.910763 3.835271 3.860361 5.100210 3.379842 4.849743 4.372114 5.637950 1.403431 4.793084 5.972920 3.420402 0.000000 4.024521 8.529718 4.021839 4.745359 3.618065 2.443716 4.708837 4.592155 3.338849 5.152333 3.117748 5.578404 5.362708 6.633531 1.401147 6.254892 7.376766 3.551764 2.402077 0.000000 4.161261 1.769054 9.363960 5.344170 6.778348 5.095229 6.215475 7.706785 6.770510 4.289798 5.544904 2.783037 2.394888 2.395447 5.857611 1.388960 1.392002 7.636017 5.576109 7.191287 0.000000 2.714270 7.548144 2.723610 6.269821 4.259591 3.718362 4.783063 4.022400 4.840353 6.448994 4.617015 6.202798 5.605788 6.988081 2.439480 5.892429 7.223896 3.772197 1.390042 2.788874 6.703852 0.000000 4.537921 9.279405 2.732817 6.106473 4.394684 3.719072 5.465232 4.761708 4.434333 6.488086 4.426880 6.790392 6.411454 7.819521 2.434505 7.139220 8.430874 3.898288 2.782206 1.390172 8.106671 2.425771 0.000000 4.003928 8.830351 1.764223 6.740664 4.652609 4.194928 5.476774 4.478250 5.060001 7.027322 5.019847 7.039310 6.499633 7.954942 2.793222 6.969278 8.347627 3.980772 2.390713 2.394989 7.879871 1.390008 1.390571 0.000000 3.893855 7.716735 6.496762 5.323969 2.092114 4.531116 1.320348 1.363218 3.487658 6.464236 4.199127 6.258965 6.565497 6.255326 4.351985 6.862548 6.554313 2.103728 4.063899 5.135154 6.841504 4.601550 5.583849 5.326742 0.000000 5.025849 9.099848 6.254600 3.431823 2.065893 2.856993 3.318902 3.913339 1.090169 4.807629 2.153100 5.567273 6.045640 6.255899 2.971834 7.077670 7.252820 2.642526 4.054814 2.885447 7.603807 4.831158 3.894633 4.743727 4.143198 0.000000 5.309025 8.662933 7.699876 2.665851 2.075980 3.364375 2.708255 4.162360 1.090500 4.420197 2.174764 5.134889 5.955392 5.474339 3.991870 6.933885 6.514658 3.221402 4.897385 4.381178 7.160195 5.902933 5.481437 6.134808 3.851724 1.764011 0.000000 4.946518 6.533745 8.260740 2.410063 5.338522 2.676115 5.713296 7.211805 4.350457 1.089753 2.887811 2.159764 2.618559 3.434280 3.907472 4.009750 4.588091 6.341557 4.846791 4.592290 4.794577 6.109126 5.903342 6.539692 6.818566 4.706919 4.714039 0.000000 5.950898 6.527429 9.833817 2.345388 6.011979 3.961500 6.116634 7.984914 5.001198 1.092929 3.711287 2.156251 3.256948 2.823200 5.334180 4.452557 4.143783 7.210948 6.191851 6.123531 4.787374 7.537713 7.478677 8.082694 7.340452 5.560322 5.002288 1.769355 0.000000 3.773681 4.872335 7.550843 4.116890 5.906437 3.061825 6.061603 7.250314 5.430036 2.718554 3.943700 2.150526 1.083384 3.390064 3.800497 2.141268 3.872014 6.666183 4.087993 4.780229 3.374609 5.228945 5.785765 5.963207 6.865150 5.864242 6.071009 2.361087 3.511836 0.000000 5.354639 4.872470 10.269961 3.144257 5.773309 4.643754 5.250622 7.363463 5.320225 2.738044 4.291242 2.156248 3.391988 1.084777 5.910252 3.873158 2.139361 7.017942 6.280608 7.083605 3.376183 7.652213 8.329548 8.559208 6.341898 6.256269 5.212529 3.793909 2.759190 4.292038 0.000000 3.796927 2.870752 8.201237 5.949283 7.088978 4.838970 6.857722 7.901022 7.048410 4.673238 5.718784 3.409782 2.155949 3.871145 5.260561 1.082771 3.407016 7.711436 4.866053 6.432228 2.152506 5.774994 7.151572 6.853420 7.366117 7.647404 7.697150 4.685903 5.353074 2.471569 4.955874 0.000000 5.359352 2.872380 10.747710 5.314261 6.961993 5.958678 6.133352 7.986583 6.950561 4.682884 5.953203 3.411824 3.871662 2.155199 6.930732 3.406585 1.082889 8.000973 6.802525 8.280337 2.155223 8.025119 9.321544 9.192191 6.861013 7.939731 7.025543 5.547582 4.893323 4.954862 2.469384 4.299269 0.000000 4.719798 9.501990 4.616510 5.502468 2.134456 4.044416 3.240096 2.154286 2.862091 6.676245 3.890554 6.995221 7.140507 7.572504 3.295104 7.833075 8.223944 1.078720 3.588308 3.115545 8.330450 3.700615 3.245292 3.521213 3.162098 2.536390 3.624348 6.567562 7.600721 6.963538 7.747751 8.185576 8.847319 0.000000 4.877594 9.108388 4.879577 4.488575 3.917337 2.661757 5.109902 5.219200 3.252938 4.982015 3.064235 5.689334 5.641259 6.799396 2.143691 6.702620 7.705729 4.028204 3.382796 1.083832 7.644200 3.872671 2.146949 3.380329 5.711092 2.590017 4.161985 4.347583 5.839278 5.020917 7.143655 6.969673 8.618157 3.521988 0.000000 2.847382 7.417317 2.868818 7.068382 4.921964 4.587009 5.220895 4.288371 5.685291 7.182435 5.473822 6.744693 6.053298 7.406021 3.416819 6.098912 7.447250 4.356751 2.149665 3.870604 6.817466 1.081758 3.407926 2.157147 4.823069 5.770882 6.710346 6.913617 8.274692 5.769149 8.119904 5.868417 8.180170 4.402092 4.954403 0.000000 5.620532 10.329772 2.877911 6.817004 5.138934 4.592464 6.307396 5.478878 5.074226 7.248359 5.195015 7.686178 7.336446 8.761169 3.413975 8.124900 9.436014 4.560324 3.864817 2.151196 9.129914 3.406214 1.082633 2.154604 6.413494 4.347746 6.053949 6.591146 8.183014 6.644445 9.232198 8.122234 10.338631 3.722213 2.478208 4.302565 0.000000 4.248501 7.551824 7.154920 6.029959 3.133373 5.360156 2.101049 2.155620 4.473778 7.078095 5.066222 6.691784 6.981242 6.493740 5.225568 7.089268 6.595772 3.145009 4.753341 6.103566 6.888371 5.236006 6.502338 6.093993 1.079234 5.195455 4.740203 7.525226 7.922268 7.397259 6.571918 7.580100 6.755549 4.174943 6.730794 5.262299 7.361590 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2328463 0.1125863 0.0977343 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= 1.16D-06 NBF= 660 NBsUse= 658 1.00D-06 EigRej= 7.25D-07 NBFU= 658 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= 663 663 663 663 663 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -2653.80797991738 -2653.80797991726 0.000000000115 -2653.80797992 2 2.646229678934e+03 -1.179515949148e+04 3.728429754989e+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. PT1917.100S Fri Jul 23 18:41:20 2021 GINC-DEPAZ13 PAULAPLA 23-Jul-2021 0 Wavefunction imibenconazole_cis CONF132 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2653.8079799 RMSD=3.642e-10 Dipole=-0.289466,-1.9710216,-2.7032246 Quadrupole=-6.6452745,3.5487055,3.096569,0.9935236,5.5836638,5.3230467 PG=C01 [X(C17H13Cl3N4S1)] 0 -0.0342634323 1.3148331907 1.0434045171 0 4.7985530205 2.2896316094 2.0074940371 0 -4.9728152509 2.8227787885 -0.6222319756 0 1.2823667867 -2.888129925 -1.2290352246 0 -1.7974782549 -2.1735760919 0.9042960225 0 -0.1785777597 -0.6677034087 -1.2077950834 0 -1.0163016237 -2.1686226358 2.0169386051 0 -3.0325363103 -1.250465784 2.4553128705 0 -1.3105558496 -2.7284863172 -0.3475904897 0 2.4583132312 -1.6614571141 -1.9449468137 0 -0.1583996776 -1.9078196026 -0.9351049818 0 3.0321838898 -0.6844536733 -0.9515636021 0 2.8395715712 0.6875960922 -1.1216459472 0 3.7845823846 -1.1283951369 0.1412373504 0 -1.3278862206 0.1205559199 -1.0490858751 0 3.3846533948 1.6064631507 -0.2273362113 0 4.3294138463 -0.2273722281 1.0510275421 0 -2.994380318 -1.6228485366 1.1858898744 0 -1.3810565019 1.1209627065 -0.0662438971 0 -2.4186033266 0.0003539768 -1.9203496708 0 4.1187222752 1.1342866539 0.8531279006 0 -2.4901300068 1.9468214408 0.0756384738 0 -3.5342176723 0.821397026 -1.8025693882 0 -3.5590390961 1.782110753 -0.7975316529 0 -1.8003685597 -1.6056819051 2.9178572334 0 -2.1416379239 -2.7376933131 -1.0530591527 0 -1.0049571635 -3.7607732548 -0.1738544849 0 1.947291945 -1.1497697887 -2.7601735691 0 3.241416573 -2.2924826333 -2.3727892178 0 2.2451408488 1.0487157639 -1.9522871823 0 3.9434208367 -2.1906006365 0.2936576845 0 3.2228431422 2.6685658634 -0.3620554434 0 4.9061699394 -0.5786257122 1.8975623315 0 -3.7723491512 -1.5045221704 0.4480554608 0 -2.3816726946 -0.7525072726 -2.6991480386 0 -2.517650758 2.6951794484 0.8562814047 0 -4.3695229183 0.7113965628 -2.4824665363 0 -1.4765647506 -1.443904372 3.9345795149 Gaussian 16 23-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=n-Octanol) 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_cis/octanol/CO #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 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=25,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=25/2 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_cis CONF132 octanol 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 2766.7511863991 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 -0.0513830742 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.023526 0.000000 5.425637 10.133082 0.000000 4.956046 7.046127 8.491760 0.000000 3.911173 8.040205 6.113642 3.814071 0.000000 3.003195 6.622367 5.959116 2.658026 3.057682 0.000000 3.747884 7.327254 6.894440 4.042018 1.359498 3.654237 0.000000 4.190929 8.605742 5.461436 5.905485 2.187042 4.680070 2.258403 0.000000 4.462311 8.249190 6.656134 2.743297 1.453354 2.503628 2.447658 3.606387 0.000000 4.899131 6.058846 8.779500 1.843938 5.147059 2.912754 5.294025 7.048449 4.230186 0.000000 3.783570 7.130839 6.756852 1.767261 2.478024 1.269904 3.085219 4.493073 1.531709 2.815610 0.000000 4.168950 4.552062 8.745808 2.827550 5.383989 3.221013 5.234978 6.979112 4.837586 1.506875 3.417121 0.000000 3.652369 4.024381 8.114296 3.901568 5.813173 3.309605 5.733799 7.143694 5.430685 2.518181 3.969737 1.395904 0.000000 4.622429 4.024172 9.637773 3.351924 5.730101 4.211741 5.258214 7.200205 5.362805 2.528895 4.160904 1.399072 2.405357 0.000000 2.734643 7.181979 4.557381 3.987229 3.049469 1.402659 3.839001 4.131143 2.934184 4.279421 2.344141 4.434835 4.206484 5.395747 0.000000 3.659074 2.731355 8.454741 5.062053 6.513354 4.339326 6.217431 7.519240 6.391497 3.806257 5.040272 2.428382 1.393277 2.788412 5.009114 0.000000 4.628189 2.733172 9.931500 4.643578 6.430245 5.061438 5.768718 7.564195 6.326212 3.812280 5.187398 2.429424 2.788782 1.391547 6.044549 2.426878 0.000000 4.172837 8.758558 5.191061 5.071821 1.347283 3.817168 2.213889 1.323465 2.531652 6.287726 3.552832 6.462876 6.685647 6.876781 3.288127 7.288191 7.456776 0.000000 1.755778 6.622216 4.013232 4.951639 3.459673 2.438938 3.910763 3.835271 3.860361 5.100210 3.379842 4.849743 4.372114 5.637950 1.403431 4.793084 5.972920 3.420402 0.000000 4.024521 8.529718 4.021839 4.745359 3.618065 2.443716 4.708837 4.592155 3.338849 5.152333 3.117748 5.578404 5.362708 6.633531 1.401147 6.254892 7.376766 3.551764 2.402077 0.000000 4.161261 1.769054 9.363960 5.344170 6.778348 5.095229 6.215475 7.706785 6.770510 4.289798 5.544904 2.783037 2.394888 2.395447 5.857611 1.388960 1.392002 7.636017 5.576109 7.191287 0.000000 2.714270 7.548144 2.723610 6.269821 4.259591 3.718362 4.783063 4.022400 4.840353 6.448994 4.617015 6.202798 5.605788 6.988081 2.439480 5.892429 7.223896 3.772197 1.390042 2.788874 6.703852 0.000000 4.537921 9.279405 2.732817 6.106473 4.394684 3.719072 5.465232 4.761708 4.434333 6.488086 4.426880 6.790392 6.411454 7.819521 2.434505 7.139220 8.430874 3.898288 2.782206 1.390172 8.106671 2.425771 0.000000 4.003928 8.830351 1.764223 6.740664 4.652609 4.194928 5.476774 4.478250 5.060001 7.027322 5.019847 7.039310 6.499633 7.954942 2.793222 6.969278 8.347627 3.980772 2.390713 2.394989 7.879871 1.390008 1.390571 0.000000 3.893855 7.716735 6.496762 5.323969 2.092114 4.531116 1.320348 1.363218 3.487658 6.464236 4.199127 6.258965 6.565497 6.255326 4.351985 6.862548 6.554313 2.103728 4.063899 5.135154 6.841504 4.601550 5.583849 5.326742 0.000000 5.025849 9.099848 6.254600 3.431823 2.065893 2.856993 3.318902 3.913339 1.090169 4.807629 2.153100 5.567273 6.045640 6.255899 2.971834 7.077670 7.252820 2.642526 4.054814 2.885447 7.603807 4.831158 3.894633 4.743727 4.143198 0.000000 5.309025 8.662933 7.699876 2.665851 2.075980 3.364375 2.708255 4.162360 1.090500 4.420197 2.174764 5.134889 5.955392 5.474339 3.991870 6.933885 6.514658 3.221402 4.897385 4.381178 7.160195 5.902933 5.481437 6.134808 3.851724 1.764011 0.000000 4.946518 6.533745 8.260740 2.410063 5.338522 2.676115 5.713296 7.211805 4.350457 1.089753 2.887811 2.159764 2.618559 3.434280 3.907472 4.009750 4.588091 6.341557 4.846791 4.592290 4.794577 6.109126 5.903342 6.539692 6.818566 4.706919 4.714039 0.000000 5.950898 6.527429 9.833817 2.345388 6.011979 3.961500 6.116634 7.984914 5.001198 1.092929 3.711287 2.156251 3.256948 2.823200 5.334180 4.452557 4.143783 7.210948 6.191851 6.123531 4.787374 7.537713 7.478677 8.082694 7.340452 5.560322 5.002288 1.769355 0.000000 3.773681 4.872335 7.550843 4.116890 5.906437 3.061825 6.061603 7.250314 5.430036 2.718554 3.943700 2.150526 1.083384 3.390064 3.800497 2.141268 3.872014 6.666183 4.087993 4.780229 3.374609 5.228945 5.785765 5.963207 6.865150 5.864242 6.071009 2.361087 3.511836 0.000000 5.354639 4.872470 10.269961 3.144257 5.773309 4.643754 5.250622 7.363463 5.320225 2.738044 4.291242 2.156248 3.391988 1.084777 5.910252 3.873158 2.139361 7.017942 6.280608 7.083605 3.376183 7.652213 8.329548 8.559208 6.341898 6.256269 5.212529 3.793909 2.759190 4.292038 0.000000 3.796927 2.870752 8.201237 5.949283 7.088978 4.838970 6.857722 7.901022 7.048410 4.673238 5.718784 3.409782 2.155949 3.871145 5.260561 1.082771 3.407016 7.711436 4.866053 6.432228 2.152506 5.774994 7.151572 6.853420 7.366117 7.647404 7.697150 4.685903 5.353074 2.471569 4.955874 0.000000 5.359352 2.872380 10.747710 5.314261 6.961993 5.958678 6.133352 7.986583 6.950561 4.682884 5.953203 3.411824 3.871662 2.155199 6.930732 3.406585 1.082889 8.000973 6.802525 8.280337 2.155223 8.025119 9.321544 9.192191 6.861013 7.939731 7.025543 5.547582 4.893323 4.954862 2.469384 4.299269 0.000000 4.719798 9.501990 4.616510 5.502468 2.134456 4.044416 3.240096 2.154286 2.862091 6.676245 3.890554 6.995221 7.140507 7.572504 3.295104 7.833075 8.223944 1.078720 3.588308 3.115545 8.330450 3.700615 3.245292 3.521213 3.162098 2.536390 3.624348 6.567562 7.600721 6.963538 7.747751 8.185576 8.847319 0.000000 4.877594 9.108388 4.879577 4.488575 3.917337 2.661757 5.109902 5.219200 3.252938 4.982015 3.064235 5.689334 5.641259 6.799396 2.143691 6.702620 7.705729 4.028204 3.382796 1.083832 7.644200 3.872671 2.146949 3.380329 5.711092 2.590017 4.161985 4.347583 5.839278 5.020917 7.143655 6.969673 8.618157 3.521988 0.000000 2.847382 7.417317 2.868818 7.068382 4.921964 4.587009 5.220895 4.288371 5.685291 7.182435 5.473822 6.744693 6.053298 7.406021 3.416819 6.098912 7.447250 4.356751 2.149665 3.870604 6.817466 1.081758 3.407926 2.157147 4.823069 5.770882 6.710346 6.913617 8.274692 5.769149 8.119904 5.868417 8.180170 4.402092 4.954403 0.000000 5.620532 10.329772 2.877911 6.817004 5.138934 4.592464 6.307396 5.478878 5.074226 7.248359 5.195015 7.686178 7.336446 8.761169 3.413975 8.124900 9.436014 4.560324 3.864817 2.151196 9.129914 3.406214 1.082633 2.154604 6.413494 4.347746 6.053949 6.591146 8.183014 6.644445 9.232198 8.122234 10.338631 3.722213 2.478208 4.302565 0.000000 4.248501 7.551824 7.154920 6.029959 3.133373 5.360156 2.101049 2.155620 4.473778 7.078095 5.066222 6.691784 6.981242 6.493740 5.225568 7.089268 6.595772 3.145009 4.753341 6.103566 6.888371 5.236006 6.502338 6.093993 1.079234 5.195455 4.740203 7.525226 7.922268 7.397259 6.571918 7.580100 6.755549 4.174943 6.730794 5.262299 7.361590 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2328463 0.1125863 0.0977343 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= 1.16D-06 NBF= 660 NBsUse= 658 1.00D-06 EigRej= 7.25D-07 NBFU= 658 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= 663 663 663 663 663 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -2653.80797991738 -2653.80797991723 0.000000000156 -2653.80797992 2 2.646229678934e+03 -1.179515949148e+04 3.728429754989e+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 4.1136 301.40 0.1031 0.000 105 106 0.66879 -2653.65680806 2 Singlet-A 4.5570 272.07 0.0283 0.000 101 106 -0.11618 102 106 -0.19033 105 107 0.64218 3 Singlet-A 4.8033 258.12 0.1295 0.000 104 106 0.50076 105 106 0.13597 105 108 0.40624 105 109 -0.10581 105 110 -0.12141 4 Singlet-A 4.8597 255.13 0.0027 0.000 104 106 -0.45177 104 109 -0.12029 105 108 0.49746 5 Singlet-A 4.9716 249.39 0.1191 0.000 103 106 0.53641 103 108 0.13399 104 106 0.12364 104 109 -0.22206 104 110 0.10304 105 110 0.27354 6 Singlet-A 5.0581 245.12 0.1002 0.000 101 108 -0.10658 103 106 0.16710 103 108 -0.20610 104 109 0.11064 105 108 0.22501 105 109 0.54349 105 110 0.10552 7 Singlet-A 5.1394 241.24 0.0199 0.000 101 108 0.13512 102 108 -0.12793 103 106 -0.30340 104 107 -0.19197 104 108 0.22369 104 109 -0.22337 105 109 0.20110 105 110 0.33777 105 111 -0.18330 8 Singlet-A 5.1760 239.54 0.0031 0.000 103 108 -0.22231 104 109 0.16763 104 110 -0.11380 105 109 -0.23375 105 110 0.39481 105 112 -0.39333 9 Singlet-A 5.2155 237.72 0.0195 0.000 102 106 0.22395 103 107 -0.22596 103 108 0.19447 104 107 0.50188 105 107 0.14182 105 111 -0.22716 10 Singlet-A 5.2355 236.81 0.0070 0.000 103 107 0.10035 103 108 -0.16655 104 109 0.17614 105 109 -0.21892 105 110 0.17237 105 111 -0.31064 105 112 0.45592 PT51917.200S Fri Jul 23 19:35:38 2021 GINC-DEPAZ13 PAULAPLA 23-Jul-2021 0 Electronic spectrum imibenconazole_cis CONF132 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2653.8079799 RMSD=3.839e-10 PG=C01 [X(C17H13Cl3N4S1)] 0 -0.0342634323 1.3148331907 1.0434045171 0 4.7985530205 2.2896316094 2.0074940371 0 -4.9728152509 2.8227787885 -0.6222319756 0 1.2823667867 -2.888129925 -1.2290352246 0 -1.7974782549 -2.1735760919 0.9042960225 0 -0.1785777597 -0.6677034087 -1.2077950834 0 -1.0163016237 -2.1686226358 2.0169386051 0 -3.0325363103 -1.250465784 2.4553128705 0 -1.3105558496 -2.7284863172 -0.3475904897 0 2.4583132312 -1.6614571141 -1.9449468137 0 -0.1583996776 -1.9078196026 -0.9351049818 0 3.0321838898 -0.6844536733 -0.9515636021 0 2.8395715712 0.6875960922 -1.1216459472 0 3.7845823846 -1.1283951369 0.1412373504 0 -1.3278862206 0.1205559199 -1.0490858751 0 3.3846533948 1.6064631507 -0.2273362113 0 4.3294138463 -0.2273722281 1.0510275421 0 -2.994380318 -1.6228485366 1.1858898744 0 -1.3810565019 1.1209627065 -0.0662438971 0 -2.4186033266 0.0003539768 -1.9203496708 0 4.1187222752 1.1342866539 0.8531279006 0 -2.4901300068 1.9468214408 0.0756384738 0 -3.5342176723 0.821397026 -1.8025693882 0 -3.5590390961 1.782110753 -0.7975316529 0 -1.8003685597 -1.6056819051 2.9178572334 0 -2.1416379239 -2.7376933131 -1.0530591527 0 -1.0049571635 -3.7607732548 -0.1738544849 0 1.947291945 -1.1497697887 -2.7601735691 0 3.241416573 -2.2924826333 -2.3727892178 0 2.2451408488 1.0487157639 -1.9522871823 0 3.9434208367 -2.1906006365 0.2936576845 0 3.2228431422 2.6685658634 -0.3620554434 0 4.9061699394 -0.5786257122 1.8975623315 0 -3.7723491512 -1.5045221704 0.4480554608 0 -2.3816726946 -0.7525072726 -2.6991480386 0 -2.517650758 2.6951794484 0.8562814047 0 -4.3695229183 0.7113965628 -2.4824665363 0 -1.4765647506 -1.443904372 3.9345795149 Gaussian 16 23-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=n-Octanol) 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_cis/octanol/CO #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-O 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=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point imibenconazole_cis CONF132 octanol 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 2766.7511863991 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 -0.0513830742 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.023526 0.000000 5.425637 10.133082 0.000000 4.956046 7.046127 8.491760 0.000000 3.911173 8.040205 6.113642 3.814071 0.000000 3.003195 6.622367 5.959116 2.658026 3.057682 0.000000 3.747884 7.327254 6.894440 4.042018 1.359498 3.654237 0.000000 4.190929 8.605742 5.461436 5.905485 2.187042 4.680070 2.258403 0.000000 4.462311 8.249190 6.656134 2.743297 1.453354 2.503628 2.447658 3.606387 0.000000 4.899131 6.058846 8.779500 1.843938 5.147059 2.912754 5.294025 7.048449 4.230186 0.000000 3.783570 7.130839 6.756852 1.767261 2.478024 1.269904 3.085219 4.493073 1.531709 2.815610 0.000000 4.168950 4.552062 8.745808 2.827550 5.383989 3.221013 5.234978 6.979112 4.837586 1.506875 3.417121 0.000000 3.652369 4.024381 8.114296 3.901568 5.813173 3.309605 5.733799 7.143694 5.430685 2.518181 3.969737 1.395904 0.000000 4.622429 4.024172 9.637773 3.351924 5.730101 4.211741 5.258214 7.200205 5.362805 2.528895 4.160904 1.399072 2.405357 0.000000 2.734643 7.181979 4.557381 3.987229 3.049469 1.402659 3.839001 4.131143 2.934184 4.279421 2.344141 4.434835 4.206484 5.395747 0.000000 3.659074 2.731355 8.454741 5.062053 6.513354 4.339326 6.217431 7.519240 6.391497 3.806257 5.040272 2.428382 1.393277 2.788412 5.009114 0.000000 4.628189 2.733172 9.931500 4.643578 6.430245 5.061438 5.768718 7.564195 6.326212 3.812280 5.187398 2.429424 2.788782 1.391547 6.044549 2.426878 0.000000 4.172837 8.758558 5.191061 5.071821 1.347283 3.817168 2.213889 1.323465 2.531652 6.287726 3.552832 6.462876 6.685647 6.876781 3.288127 7.288191 7.456776 0.000000 1.755778 6.622216 4.013232 4.951639 3.459673 2.438938 3.910763 3.835271 3.860361 5.100210 3.379842 4.849743 4.372114 5.637950 1.403431 4.793084 5.972920 3.420402 0.000000 4.024521 8.529718 4.021839 4.745359 3.618065 2.443716 4.708837 4.592155 3.338849 5.152333 3.117748 5.578404 5.362708 6.633531 1.401147 6.254892 7.376766 3.551764 2.402077 0.000000 4.161261 1.769054 9.363960 5.344170 6.778348 5.095229 6.215475 7.706785 6.770510 4.289798 5.544904 2.783037 2.394888 2.395447 5.857611 1.388960 1.392002 7.636017 5.576109 7.191287 0.000000 2.714270 7.548144 2.723610 6.269821 4.259591 3.718362 4.783063 4.022400 4.840353 6.448994 4.617015 6.202798 5.605788 6.988081 2.439480 5.892429 7.223896 3.772197 1.390042 2.788874 6.703852 0.000000 4.537921 9.279405 2.732817 6.106473 4.394684 3.719072 5.465232 4.761708 4.434333 6.488086 4.426880 6.790392 6.411454 7.819521 2.434505 7.139220 8.430874 3.898288 2.782206 1.390172 8.106671 2.425771 0.000000 4.003928 8.830351 1.764223 6.740664 4.652609 4.194928 5.476774 4.478250 5.060001 7.027322 5.019847 7.039310 6.499633 7.954942 2.793222 6.969278 8.347627 3.980772 2.390713 2.394989 7.879871 1.390008 1.390571 0.000000 3.893855 7.716735 6.496762 5.323969 2.092114 4.531116 1.320348 1.363218 3.487658 6.464236 4.199127 6.258965 6.565497 6.255326 4.351985 6.862548 6.554313 2.103728 4.063899 5.135154 6.841504 4.601550 5.583849 5.326742 0.000000 5.025849 9.099848 6.254600 3.431823 2.065893 2.856993 3.318902 3.913339 1.090169 4.807629 2.153100 5.567273 6.045640 6.255899 2.971834 7.077670 7.252820 2.642526 4.054814 2.885447 7.603807 4.831158 3.894633 4.743727 4.143198 0.000000 5.309025 8.662933 7.699876 2.665851 2.075980 3.364375 2.708255 4.162360 1.090500 4.420197 2.174764 5.134889 5.955392 5.474339 3.991870 6.933885 6.514658 3.221402 4.897385 4.381178 7.160195 5.902933 5.481437 6.134808 3.851724 1.764011 0.000000 4.946518 6.533745 8.260740 2.410063 5.338522 2.676115 5.713296 7.211805 4.350457 1.089753 2.887811 2.159764 2.618559 3.434280 3.907472 4.009750 4.588091 6.341557 4.846791 4.592290 4.794577 6.109126 5.903342 6.539692 6.818566 4.706919 4.714039 0.000000 5.950898 6.527429 9.833817 2.345388 6.011979 3.961500 6.116634 7.984914 5.001198 1.092929 3.711287 2.156251 3.256948 2.823200 5.334180 4.452557 4.143783 7.210948 6.191851 6.123531 4.787374 7.537713 7.478677 8.082694 7.340452 5.560322 5.002288 1.769355 0.000000 3.773681 4.872335 7.550843 4.116890 5.906437 3.061825 6.061603 7.250314 5.430036 2.718554 3.943700 2.150526 1.083384 3.390064 3.800497 2.141268 3.872014 6.666183 4.087993 4.780229 3.374609 5.228945 5.785765 5.963207 6.865150 5.864242 6.071009 2.361087 3.511836 0.000000 5.354639 4.872470 10.269961 3.144257 5.773309 4.643754 5.250622 7.363463 5.320225 2.738044 4.291242 2.156248 3.391988 1.084777 5.910252 3.873158 2.139361 7.017942 6.280608 7.083605 3.376183 7.652213 8.329548 8.559208 6.341898 6.256269 5.212529 3.793909 2.759190 4.292038 0.000000 3.796927 2.870752 8.201237 5.949283 7.088978 4.838970 6.857722 7.901022 7.048410 4.673238 5.718784 3.409782 2.155949 3.871145 5.260561 1.082771 3.407016 7.711436 4.866053 6.432228 2.152506 5.774994 7.151572 6.853420 7.366117 7.647404 7.697150 4.685903 5.353074 2.471569 4.955874 0.000000 5.359352 2.872380 10.747710 5.314261 6.961993 5.958678 6.133352 7.986583 6.950561 4.682884 5.953203 3.411824 3.871662 2.155199 6.930732 3.406585 1.082889 8.000973 6.802525 8.280337 2.155223 8.025119 9.321544 9.192191 6.861013 7.939731 7.025543 5.547582 4.893323 4.954862 2.469384 4.299269 0.000000 4.719798 9.501990 4.616510 5.502468 2.134456 4.044416 3.240096 2.154286 2.862091 6.676245 3.890554 6.995221 7.140507 7.572504 3.295104 7.833075 8.223944 1.078720 3.588308 3.115545 8.330450 3.700615 3.245292 3.521213 3.162098 2.536390 3.624348 6.567562 7.600721 6.963538 7.747751 8.185576 8.847319 0.000000 4.877594 9.108388 4.879577 4.488575 3.917337 2.661757 5.109902 5.219200 3.252938 4.982015 3.064235 5.689334 5.641259 6.799396 2.143691 6.702620 7.705729 4.028204 3.382796 1.083832 7.644200 3.872671 2.146949 3.380329 5.711092 2.590017 4.161985 4.347583 5.839278 5.020917 7.143655 6.969673 8.618157 3.521988 0.000000 2.847382 7.417317 2.868818 7.068382 4.921964 4.587009 5.220895 4.288371 5.685291 7.182435 5.473822 6.744693 6.053298 7.406021 3.416819 6.098912 7.447250 4.356751 2.149665 3.870604 6.817466 1.081758 3.407926 2.157147 4.823069 5.770882 6.710346 6.913617 8.274692 5.769149 8.119904 5.868417 8.180170 4.402092 4.954403 0.000000 5.620532 10.329772 2.877911 6.817004 5.138934 4.592464 6.307396 5.478878 5.074226 7.248359 5.195015 7.686178 7.336446 8.761169 3.413975 8.124900 9.436014 4.560324 3.864817 2.151196 9.129914 3.406214 1.082633 2.154604 6.413494 4.347746 6.053949 6.591146 8.183014 6.644445 9.232198 8.122234 10.338631 3.722213 2.478208 4.302565 0.000000 4.248501 7.551824 7.154920 6.029959 3.133373 5.360156 2.101049 2.155620 4.473778 7.078095 5.066222 6.691784 6.981242 6.493740 5.225568 7.089268 6.595772 3.145009 4.753341 6.103566 6.888371 5.236006 6.502338 6.093993 1.079234 5.195455 4.740203 7.525226 7.922268 7.397259 6.571918 7.580100 6.755549 4.174943 6.730794 5.262299 7.361590 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2328463 0.1125863 0.0977343 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= 1.14D-06 NBF= 1124 NBsUse= 1119 1.00D-06 EigRej= 9.75D-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= 1245 1245 1245 1245 1245 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -2653.81184774438 -2653.89047386121 -0.078626116830 -2653.89029334707 0.000180514138 -2653.89104890228 -0.000755555206 -2653.89108413610 -0.000035233825 -2653.89108922206 -0.000005085962 -2653.89109029449 -0.000001072432 -2653.89109032405 -0.000000029553 -2653.89109033501 -0.000000010968 -2653.89109033550 -0.000000000490 -2653.89109033556 -0.000000000055 -2653.89109033602 -0.000000000464 -2653.89109034 12 2.645861967608e+03 -1.179533699670e+04 3.728891861112e+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. PT49312S Fri Jul 23 20:27:26 2021 GINC-DEPAZ13 PAULAPLA 23-Jul-2021 0 Single Point imibenconazole_cis CONF132 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2653.8910903 RMSD=4.541e-09 Dipole=-0.2321912,-1.9782464,-2.6837101 Quadrupole=-6.6447733,3.5753461,3.0694272,0.9630875,5.239899,5.1711015 PG=C01 [X(C17H13Cl3N4S1)] 0 -0.0342634323 1.3148331907 1.0434045171 0 4.7985530205 2.2896316094 2.0074940371 0 -4.9728152509 2.8227787885 -0.6222319756 0 1.2823667867 -2.888129925 -1.2290352246 0 -1.7974782549 -2.1735760919 0.9042960225 0 -0.1785777597 -0.6677034087 -1.2077950834 0 -1.0163016237 -2.1686226358 2.0169386051 0 -3.0325363103 -1.250465784 2.4553128705 0 -1.3105558496 -2.7284863172 -0.3475904897 0 2.4583132312 -1.6614571141 -1.9449468137 0 -0.1583996776 -1.9078196026 -0.9351049818 0 3.0321838898 -0.6844536733 -0.9515636021 0 2.8395715712 0.6875960922 -1.1216459472 0 3.7845823846 -1.1283951369 0.1412373504 0 -1.3278862206 0.1205559199 -1.0490858751 0 3.3846533948 1.6064631507 -0.2273362113 0 4.3294138463 -0.2273722281 1.0510275421 0 -2.994380318 -1.6228485366 1.1858898744 0 -1.3810565019 1.1209627065 -0.0662438971 0 -2.4186033266 0.0003539768 -1.9203496708 0 4.1187222752 1.1342866539 0.8531279006 0 -2.4901300068 1.9468214408 0.0756384738 0 -3.5342176723 0.821397026 -1.8025693882 0 -3.5590390961 1.782110753 -0.7975316529 0 -1.8003685597 -1.6056819051 2.9178572334 0 -2.1416379239 -2.7376933131 -1.0530591527 0 -1.0049571635 -3.7607732548 -0.1738544849 0 1.947291945 -1.1497697887 -2.7601735691 0 3.241416573 -2.2924826333 -2.3727892178 0 2.2451408488 1.0487157639 -1.9522871823 0 3.9434208367 -2.1906006365 0.2936576845 0 3.2228431422 2.6685658634 -0.3620554434 0 4.9061699394 -0.5786257122 1.8975623315 0 -3.7723491512 -1.5045221704 0.4480554608 0 -2.3816726946 -0.7525072726 -2.6991480386 0 -2.517650758 2.6951794484 0.8562814047 0 -4.3695229183 0.7113965628 -2.4824665363 0 -1.4765647506 -1.443904372 3.9345795149