Gaussian 16 GINC-CIBELES16 PAULAPLA Optimization imibenconazole_cis CONF14 octanol EM64L-G16RevC.01 22-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-2564801/Gau-17404.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2564801/" 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 CONF14 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 1.7287 1.7332 1.7312 1.8165 1.7498 1.335 1.4385 1.3371 1.2597 1.388 1.3074 1.3089 1.3497 1.5172 1.091 1.0903 1.499 1.0915 1.0893 1.3925 1.3902 1.385 1.0836 1.3877 1.0816 1.3953 1.394 1.387 1.0816 1.3847 1.0817 1.0795 1.3845 1.3823 1.0822 1.3831 1.0813 1.3859 1.0813 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 38 101.8219 121.9313 109.9511 128.0839 125.5542 102.5943 102.6952 112.6859 109.269 108.0226 110.3103 109.4329 106.9305 112.9219 104.138 108.7451 111.0894 112.0035 107.5191 120.4372 111.532 128.0291 120.4067 120.9532 118.6381 121.126 120.086 118.7879 121.0249 119.8922 119.0828 122.3444 119.6563 117.747 119.0654 120.2094 120.7252 119.146 120.0938 120.7597 109.9292 123.1677 126.9028 119.4915 118.7717 121.7359 121.4108 118.8842 119.7042 119.439 119.5631 120.9979 118.8569 120.2213 120.9197 119.2438 119.8801 120.8745 119.269 119.7517 120.9786 114.8301 121.8241 123.3456 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 -74.9188 164.458 50.046 -0.8497 179.5834 178.0821 0.0334 -111.1011 125.8966 9.9106 66.5683 -56.4339 -172.42 -0.1095 -179.9394 -178.0054 2.1646 -176.55 2.9385 74.7784 -111.1233 0.0528 179.8752 0.1305 179.9524 -0.1165 -179.9359 -143.9482 36.5259 -21.5293 158.9448 95.8484 -83.6775 -66.1534 114.3675 50.4183 -129.0608 170.6715 -8.8076 -179.8067 0.3163 -0.3156 179.8073 179.6632 -0.4732 0.1751 -179.9613 0.075 179.981 179.9537 -0.1404 0.2023 179.9335 -179.6624 0.0687 -4.5454 175.1105 -178.7507 0.9051 -176.2521 4.0718 -1.8851 178.4387 -179.7323 0.3151 0.3622 -179.5903 179.5956 -0.4519 -0.1337 179.8188 -179.8829 -0.4008 0.4588 179.941 1.4795 -178.9829 -178.8469 0.6907 179.4081 -0.903 -0.0703 179.6186 179.6412 -0.0462 0.1083 -179.5791 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2760.3174829245 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= 1.22D-06 NBF= 660 NBsUse= 657 1.00D-06 EigRej= 9.15D-07 NBFU= 657 Berny optimization. local minimum Step number 16 out of a maximum of 201 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00274 0.00660 0.00830 0.00899 0.01606 0.01712 0.02063 0.02162 0.02186 0.02225 0.02237 0.02241 0.02255 0.02264 0.02274 0.02276 0.02280 0.02284 0.02289 0.02300 0.02306 0.02316 0.02351 0.02391 0.02561 0.02629 0.02678 0.02858 0.04078 0.04396 0.05673 0.06406 0.06832 0.07111 0.09239 0.10163 0.11753 0.13462 0.14187 0.15512 0.15877 0.15996 0.16000 0.16001 0.16002 0.16006 0.16013 0.16016 0.17536 0.21104 0.22008 0.22408 0.23034 0.23480 0.23609 0.23813 0.24122 0.24540 0.24795 0.24837 0.24968 0.25010 0.25067 0.25407 0.26251 0.26779 0.28330 0.29089 0.30485 0.30867 0.32280 0.32450 0.32872 0.34649 0.34711 0.34846 0.34952 0.35563 0.35735 0.35775 0.35787 0.35805 0.35833 0.35844 0.36046 0.36171 0.38208 0.41159 0.43196 0.43239 0.43307 0.43713 0.45983 0.46912 0.47405 0.47598 0.47906 0.48095 0.48298 0.48740 0.48869 0.51064 0.53206 0.53740 0.57565 0.62519 0.64056 0.83908 -2.58729878e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 3.32959 3.34133 3.33450 3.49191 3.34366 2.57011 2.75328 2.54492 2.39766 2.65054 2.49506 2.50181 2.57615 2.89003 2.06160 2.06030 2.84547 2.06377 2.05850 2.64462 2.64095 2.63023 2.05043 2.63402 2.04585 2.64876 2.64868 2.63051 2.04648 2.62640 2.04635 2.03960 2.62888 2.62230 2.04675 2.62299 2.04409 2.62995 2.04541 2.03937 1.77861 2.12215 1.91454 2.24635 2.15545 1.79214 1.79859 1.95638 1.90574 1.87102 1.93720 1.90532 1.88572 1.98021 1.80126 1.87974 1.94391 1.95492 1.89570 2.10774 1.96539 2.21005 2.10392 2.10680 2.07247 2.11360 2.09183 2.07775 2.11197 2.08925 2.08193 2.14252 2.08204 2.05538 2.07275 2.10637 2.10406 2.07441 2.10387 2.10488 1.91978 2.14360 2.21974 2.09122 2.06573 2.12624 2.11880 2.06854 2.09560 2.08065 2.08142 2.12112 2.06832 2.10053 2.11429 2.07694 2.10007 2.10617 2.07708 2.08621 2.11989 1.99972 2.12677 2.15668 -1.26374 2.91351 0.91029 -0.06578 3.07478 3.12399 -0.00065 -2.07839 2.05083 0.01207 1.04275 -1.11121 3.13321 0.00176 3.13253 -3.12133 0.00944 3.13461 -0.00579 1.39305 -1.83698 -0.00065 -3.13935 -0.00200 -3.13218 0.00168 3.14032 -2.25189 0.88860 -0.11571 3.02478 1.96101 -1.18169 -1.19011 1.95339 0.83325 -2.30644 2.96026 -0.17943 3.13613 -0.00081 -0.00732 3.13892 -3.13902 -0.00751 0.00443 3.13595 0.00117 3.14124 3.13815 -0.00496 0.00451 3.13907 -3.12705 0.00752 -0.05378 3.08643 -3.10822 0.03200 -3.10182 0.06311 -0.04427 3.12067 -3.13491 0.00815 0.00819 -3.13193 3.13211 -0.01095 -0.00245 3.13767 3.13886 -0.01308 -0.00137 3.12987 0.02568 -3.11363 -3.13961 0.00426 3.12500 -0.01859 -0.00615 3.13344 -3.13691 0.00669 0.00239 -3.13719 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -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 0.00001 -0.00000 0.00000 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-0.00000 0.00000 -0.00000 0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00004 -0.00006 -0.00005 0.00006 0.00008 0.00008 -0.00001 0.00011 0.00009 0.00010 0.00022 0.00020 0.00021 0.00002 0.00000 -0.00007 -0.00010 0.00000 -0.00003 0.00003 0.00001 -0.00000 0.00000 -0.00002 0.00000 0.00002 0.00001 -0.00020 -0.00017 -0.00017 -0.00015 -0.00019 -0.00016 0.00004 0.00005 0.00007 0.00008 0.00004 0.00005 0.00003 0.00003 0.00002 0.00002 -0.00003 -0.00003 -0.00002 -0.00002 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00006 -0.00006 -0.00003 -0.00003 0.00004 0.00003 0.00002 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00002 0.00001 0.00002 0.00003 0.00001 0.00002 0.00000 0.00000 -0.00001 0.00002 -0.00000 -0.00000 -0.00000 0.00002 0.00002 -0.00001 -0.00001 0.00001 0.00001 3.32960 3.34134 3.33451 3.49189 3.34367 2.57011 2.75328 2.54492 2.39765 2.65052 2.49507 2.50182 2.57615 2.89005 2.06160 2.06030 2.84547 2.06377 2.05850 2.64462 2.64096 2.63023 2.05043 2.63401 2.04585 2.64876 2.64869 2.63051 2.04648 2.62640 2.04635 2.03960 2.62888 2.62231 2.04675 2.62299 2.04409 2.62995 2.04541 2.03937 1.77859 2.12216 1.91453 2.24635 2.15549 1.79215 1.79859 1.95640 1.90575 1.87101 1.93720 1.90530 1.88571 1.98023 1.80127 1.87974 1.94391 1.95490 1.89569 2.10773 1.96540 2.21006 2.10393 2.10679 2.07247 2.11360 2.09183 2.07775 2.11197 2.08924 2.08193 2.14253 2.08204 2.05538 2.07275 2.10637 2.10407 2.07440 2.10387 2.10488 1.91979 2.14358 2.21976 2.09121 2.06573 2.12625 2.11881 2.06854 2.09560 2.08065 2.08141 2.12112 2.06831 2.10053 2.11429 2.07694 2.10007 2.10618 2.07708 2.08622 2.11989 1.99972 2.12678 2.15668 -1.26379 2.91344 0.91024 -0.06572 3.07486 3.12406 -0.00067 -2.07828 2.05092 0.01216 1.04297 -1.11101 3.13341 0.00178 3.13253 -3.12140 0.00935 3.13461 -0.00582 1.39308 -1.83697 -0.00065 -3.13935 -0.00202 -3.13218 0.00169 3.14033 -2.25208 0.88842 -0.11588 3.02463 1.96082 -1.18186 -1.19007 1.95344 0.83332 -2.30636 2.96030 -0.17938 3.13617 -0.00078 -0.00730 3.13894 -3.13905 -0.00755 0.00442 3.13592 0.00116 3.14124 3.13815 -0.00496 0.00451 3.13907 -3.12704 0.00752 -0.05384 3.08637 -3.10825 0.03197 -3.10178 0.06314 -0.04425 3.12067 -3.13492 0.00814 0.00819 -3.13194 3.13212 -0.01093 -0.00243 3.13770 3.13889 -0.01307 -0.00135 3.12987 0.02569 -3.11364 -3.13959 0.00426 3.12500 -0.01859 -0.00613 3.13346 -3.13693 0.00668 0.00239 -3.13719 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000007 0.000002 0.000991 0.000228 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.746127e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 3 4 4 5 5 5 6 6 7 8 8 9 9 9 10 10 10 12 12 13 13 14 14 15 15 16 16 17 17 18 19 20 20 22 22 23 23 25 19 21 24 10 11 7 9 18 11 15 25 18 25 11 26 27 12 28 29 13 14 16 30 17 31 19 20 21 32 21 33 34 22 23 35 24 36 24 37 38 1.7619 1.7682 1.7645 1.8478 1.7694 1.36 1.457 1.3467 1.2688 1.4026 1.3203 1.3239 1.3632 1.5293 1.091 1.0903 1.5058 1.0921 1.0893 1.3995 1.3975 1.3919 1.085 1.3939 1.0826 1.4017 1.4016 1.392 1.0829 1.3898 1.0829 1.0793 1.3911 1.3877 1.0831 1.388 1.0817 1.3917 1.0824 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 38 101.9069 121.5904 109.695 128.7062 123.4981 102.6822 103.0515 112.0921 109.1909 107.2014 110.9933 109.1667 108.0437 113.4579 103.2044 107.7014 111.3778 112.0086 108.6158 120.7645 112.6087 126.6267 120.5458 120.7105 118.7436 121.1004 119.8528 119.0463 121.0069 119.705 119.2856 122.7573 119.2922 117.7647 118.7599 120.6863 120.5537 118.8548 120.543 120.601 109.9955 122.8192 127.1819 119.8178 118.3576 121.8246 121.3984 118.5189 120.0692 119.2126 119.2564 121.5309 118.5058 120.3516 121.1399 118.9999 120.3252 120.6748 119.0082 119.5312 121.4605 114.5757 121.8552 123.5688 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -72.4072 166.9315 52.1556 -3.7687 176.1719 178.9913 -0.0374 -119.0828 117.5041 0.6913 59.7453 -63.6678 179.5194 0.1008 179.4808 -178.8389 0.5411 179.5998 -0.3319 79.8157 -105.2512 -0.0374 -179.8713 -0.1146 -179.4606 0.0962 179.9269 -129.0237 50.9128 -6.6296 173.3069 112.3575 -67.706 -68.1881 111.9207 47.7416 -132.1495 169.6104 -10.2808 179.6873 -0.0466 -0.4194 179.8467 -179.8528 -0.4304 0.2541 179.6765 0.0668 179.98 179.8028 -0.284 0.2582 179.8555 -179.1665 0.4307 -3.0815 176.8395 -178.0877 1.8333 -177.7215 3.6162 -2.5364 178.8013 -179.6171 0.4671 0.4695 -179.4463 179.4567 -0.6275 -0.1403 179.7755 179.8436 -0.7496 -0.0784 179.3284 1.4716 -178.3977 -179.8865 0.2442 179.0495 -1.0652 -0.3524 179.5329 -179.7319 0.3833 0.1369 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0519446562 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 9.460525 0.000000 5.366866 9.854548 0.000000 4.536196 6.922804 8.451345 0.000000 3.976429 8.017264 5.946786 3.907857 0.000000 3.009160 6.554740 5.902716 2.623416 2.956534 0.000000 3.780298 8.999507 5.129012 5.021146 1.334970 3.673296 0.000000 5.620422 7.886373 5.524451 5.692224 2.166633 4.386955 2.238943 0.000000 3.512100 8.059722 6.799827 2.704197 1.438511 2.498754 2.425455 3.565540 0.000000 5.008146 6.010882 8.602488 1.816522 5.159023 2.845639 6.186069 6.692311 4.165072 0.000000 3.300061 7.008327 6.760727 1.749849 2.460635 1.259734 3.440421 4.276726 1.517205 2.768419 0.000000 5.859236 4.511925 8.538108 2.769063 5.405040 3.162206 6.489499 6.505790 4.736959 1.498976 3.349656 0.000000 7.045710 3.984556 9.555002 3.330479 5.949598 4.239176 7.158549 6.862321 5.340172 2.509722 4.172126 1.392450 0.000000 5.822494 3.987143 7.725755 3.794989 5.622946 3.147849 6.540991 6.433286 5.222537 2.514632 3.804031 1.390236 2.393172 0.000000 2.703746 7.067463 4.517307 3.959056 2.886813 1.387974 3.127845 3.899639 3.002810 4.180532 2.355162 4.331799 5.399293 3.963828 0.000000 8.019629 2.700152 9.825487 4.593973 6.622408 5.078711 7.803610 7.134335 6.265107 3.789833 5.169484 2.418908 1.385038 2.774935 6.037631 0.000000 6.963354 2.699940 8.044445 4.946090 6.331397 4.205989 7.239900 6.722214 6.167501 3.794466 4.877736 2.418089 2.773036 1.387699 4.788724 2.412274 0.000000 5.116767 7.294354 6.147706 4.440252 1.337146 3.501358 2.188215 1.308897 2.496029 5.538359 3.163715 5.431674 5.753680 5.560411 3.408199 6.170223 5.991931 0.000000 1.728706 8.410428 3.976213 4.758192 3.390695 2.438366 3.134780 4.503989 3.477936 5.076228 3.166254 5.491772 6.640803 5.149434 1.395314 7.368962 6.050770 4.214488 0.000000 3.985108 6.438541 3.983415 4.889670 3.365797 2.405076 3.544269 3.546564 3.914305 4.953325 3.363037 4.683873 5.599421 4.024192 1.393995 5.922890 4.452201 3.371127 2.387728 0.000000 7.969650 1.733246 9.112463 5.259332 6.785313 5.050234 7.829157 7.057418 6.621821 4.277647 5.456007 2.778691 2.389228 2.390549 5.760137 1.386950 1.384674 6.272009 7.096462 5.400966 0.000000 2.684999 9.110024 2.692883 6.117515 4.185792 3.705097 3.552613 4.771331 4.606357 6.385421 4.476085 6.668014 7.803050 6.140450 2.428169 8.395599 6.866996 4.853721 1.384494 2.773201 7.962903 0.000000 4.493486 7.312830 2.701717 6.215732 4.147881 3.678699 3.902551 3.849344 4.934026 6.287349 4.610745 6.014610 6.928829 5.227806 2.421240 7.147093 5.501083 4.116468 2.764849 1.382281 6.484510 2.409806 0.000000 3.968965 8.612094 1.731233 6.726310 4.496091 4.171681 3.897359 4.456858 5.213367 6.892113 5.050130 6.877969 7.914394 6.162641 2.786093 8.286233 6.621003 4.792685 2.382908 2.388150 7.685641 1.383129 1.385924 0.000000 4.860467 8.876185 4.833180 5.912132 2.062154 4.403224 1.307372 1.349694 3.449720 6.969801 4.330099 7.021236 7.580228 6.927954 3.686249 8.014740 7.398900 2.076382 3.861533 3.598728 7.918650 3.957932 3.677136 3.851148 0.000000 4.485996 8.215761 7.820881 2.653298 2.072541 3.326550 3.160006 3.970777 1.091001 4.359435 2.154368 4.932426 5.283780 5.644344 4.015745 6.231469 6.545453 2.802064 4.566352 4.828567 6.792754 5.690706 5.891606 6.254452 4.054643 0.000000 2.925968 9.022550 6.788808 3.226311 2.056335 2.978507 2.490813 4.195842 1.090280 4.658907 2.142737 5.459463 6.186635 5.925546 3.307758 7.197507 6.975788 3.333032 3.338802 4.411823 7.537122 4.428416 5.279624 5.275292 3.735300 1.752650 0.000000 5.775166 6.480655 9.648848 2.336585 6.063865 3.893983 7.115455 7.669747 4.951455 1.091470 3.675342 2.148404 2.768119 3.283886 5.234185 4.097022 4.465387 6.469856 6.044739 6.042981 4.776551 7.372004 7.371169 7.942214 7.951333 4.989081 5.367773 0.000000 4.325649 6.501608 8.040257 2.399601 5.267075 2.595666 6.112044 6.849658 4.302585 1.089297 2.846821 2.158013 3.417270 2.633871 3.780942 4.572269 4.017325 5.796382 4.485036 4.671756 4.796072 5.762403 5.912582 6.364456 6.953582 4.722318 4.613347 1.758883 0.000000 7.379847 4.830384 10.296881 3.183125 6.152276 4.728846 7.422920 7.217221 5.393661 2.717666 4.380977 2.150801 1.083617 3.380279 5.989905 2.130278 3.856582 6.021708 7.166744 6.334774 3.366597 8.402553 7.695857 8.620125 7.925491 5.134926 6.208184 2.667309 3.769681 0.000000 5.125166 4.834024 7.031314 4.003234 5.571811 2.812969 6.318035 6.468300 5.179631 2.722576 3.729493 2.145092 3.377482 1.081608 3.435826 3.856507 2.134180 5.683989 4.457862 3.603048 3.367350 5.393992 4.712006 5.491648 6.770220 5.777078 5.730722 3.561407 2.390234 4.280841 0.000000 8.962928 2.851000 10.729394 5.279230 7.267063 6.013040 8.493819 7.668776 6.934667 4.652738 5.972097 3.397067 2.143736 3.856495 6.979940 1.081568 3.393648 6.712113 8.325381 6.829099 2.150875 9.351676 8.033877 9.209993 8.646803 6.761277 7.904149 4.823564 5.522839 2.451125 4.938072 0.000000 7.221597 2.852255 7.646574 5.815886 6.786791 4.660637 7.550525 6.971616 6.774348 4.658693 5.515855 3.395588 3.854764 2.145049 4.964146 3.394396 1.081735 6.414972 6.149445 4.412530 2.149323 6.776491 5.242404 6.374584 7.604580 7.267002 7.539450 5.373472 4.692224 4.938317 2.455857 4.290316 0.000000 5.744055 6.533326 6.962637 4.136363 2.128979 3.634578 3.215377 2.138983 2.824539 5.173209 3.209614 4.894334 4.992544 5.140512 3.859869 5.324337 5.467141 1.079466 4.886395 3.763848 5.542744 5.652914 4.690448 5.550972 3.135453 2.850917 3.835902 6.046531 5.613177 5.216178 5.463774 5.769635 5.999239 0.000000 4.840696 5.417349 4.837892 4.777203 3.631249 2.617402 4.101528 3.592436 4.156060 4.724567 3.479142 4.155330 4.895389 3.448690 2.138137 5.039459 3.639264 3.300202 3.368691 1.082154 4.462942 3.855240 2.136399 3.369833 4.024023 4.904222 4.864101 5.802622 4.635262 5.691468 3.282183 5.903821 3.635722 3.391937 0.000000 2.821297 10.164684 2.845439 6.841406 4.910756 4.578133 4.103328 5.563560 5.260505 7.155112 5.250963 7.572694 8.746826 7.085232 3.404233 9.402357 7.869615 5.701485 2.143160 3.854483 8.993194 1.081312 3.392722 2.149247 4.575770 6.330477 4.880496 8.085236 6.459815 9.305010 6.283625 10.367457 7.768981 6.563428 4.936484 0.000000 5.574744 7.126491 2.858325 6.998643 4.854281 4.541144 4.635633 4.099999 5.766524 7.000047 5.455717 6.527535 7.321093 5.633895 3.396152 7.340012 5.644884 4.554557 3.846094 2.137526 6.547183 3.391942 1.081263 2.151256 4.138332 6.651007 6.208447 8.085179 6.698155 8.145735 5.217483 8.168085 5.247637 5.036744 2.457210 4.290277 0.000000 5.347028 9.663284 4.428604 6.934818 3.102032 5.273653 2.088070 2.141444 4.437075 7.942652 5.308109 7.988379 8.589411 7.794202 4.371229 8.977450 8.216648 3.117339 4.311889 4.167537 8.790603 4.062954 3.885802 3.826173 1.078678 5.066130 4.574702 8.939776 7.849849 8.973956 7.561300 9.619689 8.319373 4.147619 4.692264 4.516744 4.230331 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2280289 0.1079547 0.0935426 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 9.493091 0.000000 5.424788 9.690718 0.000000 4.691547 6.994750 8.504829 0.000000 4.334494 7.743657 5.997435 3.856337 0.000000 3.057560 6.572491 5.958578 2.652775 3.026373 0.000000 4.322600 8.644329 5.136958 5.077277 1.360046 3.810475 0.000000 6.124444 7.306685 5.908786 5.548039 2.187620 4.517245 2.258067 0.000000 3.638409 8.028272 6.705067 2.747760 1.456973 2.502796 2.459377 3.607730 0.000000 5.183951 6.058441 8.739533 1.847839 5.131192 2.891677 6.279973 6.548615 4.225650 0.000000 3.413820 7.021737 6.774560 1.769390 2.477437 1.268785 3.532559 4.299472 1.529340 2.809700 0.000000 5.980656 4.552710 8.598865 2.810164 5.282747 3.192452 6.437242 6.223327 4.758415 1.505757 3.371781 0.000000 7.185488 4.023676 9.558861 3.394938 5.763263 4.283989 7.010267 6.420372 5.373089 2.523444 4.210487 1.399473 0.000000 5.866917 4.025100 7.767385 3.817096 5.493493 3.137449 6.459227 6.196497 5.198416 2.523841 3.791103 1.397531 2.406799 0.000000 2.743201 7.018814 4.557264 3.990820 2.974871 1.402604 3.262294 4.154185 2.955871 4.251601 2.354033 4.359760 5.418620 3.953195 0.000000 8.121278 2.732493 9.760266 4.655812 6.377322 5.109528 7.549854 6.584990 6.268672 3.809027 5.193150 2.430656 1.391857 2.790699 6.025283 0.000000 6.973724 2.731296 7.999705 4.976708 6.135777 4.188867 7.040031 6.368139 6.121433 3.810137 4.859087 2.429587 2.788754 1.393861 4.741120 2.427509 0.000000 5.486940 6.888254 6.399418 4.252196 1.346715 3.578916 2.213122 1.323901 2.527915 5.352340 3.142191 5.151898 5.362910 5.330302 3.588458 5.726690 5.699046 0.000000 1.761945 8.359684 4.012822 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3.413265 2.156041 3.873634 6.968029 1.082949 3.407037 6.224331 8.338983 6.730675 2.154785 9.327471 7.902847 9.116369 8.153476 6.950316 7.959049 4.842322 5.545201 2.471395 4.956213 0.000000 7.190734 2.870880 7.588671 5.841470 6.601431 4.631402 7.344267 6.670125 6.710332 4.679014 5.487301 3.411194 3.871631 2.156288 4.901370 3.407647 1.082882 6.174361 6.081001 4.332385 2.153263 6.703449 5.154724 6.289722 7.333060 7.343334 7.382519 5.415880 4.713341 4.956641 2.473779 4.299586 0.000000 6.002240 6.180377 7.234094 3.829041 2.134045 3.657392 3.239978 2.155165 2.852076 4.844475 3.127805 4.510409 4.502984 4.850344 4.004872 4.832959 5.163725 1.079311 5.112091 3.879591 5.138175 5.913366 4.861829 5.782335 3.162875 2.969193 3.860883 5.645184 5.392048 4.691461 5.265029 5.247308 5.774019 0.000000 4.883781 5.294447 4.879089 4.723036 3.466152 2.619990 3.891715 3.508614 4.027711 4.706895 3.414792 4.098546 4.800024 3.402356 2.141786 4.914992 3.551365 3.224266 3.379021 1.083092 4.334572 3.872113 2.145882 3.380588 3.859114 4.894150 4.578469 5.779156 4.672359 5.597247 3.290085 5.766216 3.572874 3.392979 0.000000 2.842436 10.075506 2.870272 6.928961 5.125373 4.609563 4.438869 6.087193 5.233364 7.309531 5.286673 7.653229 8.804948 7.113609 3.417362 9.403024 7.829655 6.049493 2.150830 3.870724 8.943016 1.081687 3.407844 2.156272 5.121683 6.260864 4.623027 8.273201 6.662467 9.388830 6.328792 10.359827 7.696796 6.847435 4.953765 0.000000 5.622732 6.921390 2.877819 6.978674 4.733415 4.566719 4.399717 4.180259 5.622189 7.044267 5.415652 6.510853 7.240562 5.623562 3.411427 7.200332 5.557837 4.610290 3.860986 2.147998 6.395562 3.404827 1.082386 2.155319 4.020837 6.596512 5.840828 8.132305 6.816413 8.065053 5.279165 7.993517 5.170305 5.179366 2.476851 4.302286 0.000000 6.019303 9.061659 4.743007 6.941889 3.134135 5.454678 2.100466 2.156392 4.482896 7.984665 5.403646 7.846505 8.283747 7.651949 4.624478 8.520695 7.905679 3.145488 4.816973 4.196661 8.325523 4.613555 3.936417 4.154765 1.079187 5.073398 4.591859 8.965269 8.045851 8.674709 7.560811 9.072399 8.020545 4.176196 4.521061 5.190832 4.078516 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2157614 0.1091644 0.0954421 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= 672 671 672 672 672 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 2703.5293347777 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 -0.0481498722 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 2741.5559184895 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 -0.0525882522 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 2748.5030210032 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 -0.0513844699 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 2715.0138735860 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 -0.0500392581 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 2732.0593277282 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 -0.0508312672 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 2735.1589419246 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 -0.0509296791 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 2735.9285665526 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 -0.0509708020 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 2740.2022937368 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 -0.0512041399 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 2736.4417545499 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 -0.0510784529 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 2736.7052672064 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 -0.0510480719 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 2737.6501581004 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 -0.0510866518 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 2736.5349863326 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 -0.0510245336 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 2736.5081654637 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 -0.0510220780 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 2736.5287612588 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 -0.0510225262 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 2736.4664434555 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 -0.0510164544 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= 1.05D-06 NBF= 660 NBsUse= 658 1.00D-06 EigRej= 5.91D-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= 672 672 672 672 672 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -2653.20071137681 -2653.40977455964 -0.209063182828 -2653.74189527292 -0.332120713280 -2653.77730014305 -0.035404870135 -2653.80169118779 -0.024391044737 -2653.80224429798 -0.000553110190 -2653.80236798390 -0.000123685915 -2653.80237754629 -0.000009562395 -2653.80237866056 -0.000001114273 -2653.80237887028 -0.000000209718 -2653.80237888032 -0.000000010037 -2653.80237888192 -0.000000001599 -2653.80237888219 -0.000000000275 -2653.80237888209 0.000000000100 -2653.80237888205 0.000000000043 -2653.80237888215 -0.000000000105 -2653.80237888 16 2.647005919749e+03 -1.178214090146e+04 3.721075532504e+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. -1.43946984e+00 -1.82410247e+00 -3.38223956e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 17 17 17 16 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.000151039 -0.008852666 0.012290242 0.003806219 0.008669081 -0.011910766 -0.011434709 0.009797348 0.000119502 0.002630231 -0.012472663 0.000462996 0.009934784 -0.006350049 0.000171995 0.005712333 0.006579720 0.001218669 -0.011433853 -0.001343884 0.014558095 -0.004706150 0.006892444 -0.012775789 0.001817461 -0.007288909 0.004095346 0.005266113 0.003206381 0.004991143 -0.001669438 -0.004922577 -0.000712528 0.000916913 -0.000247271 0.002100378 0.001697720 -0.004318702 -0.000863212 -0.001997146 0.002799810 0.003585621 -0.000305418 0.001501114 -0.001201502 0.002371671 -0.003033159 -0.003392548 -0.001607965 0.004741865 0.001252996 0.014007777 -0.004557138 -0.008695589 -0.001394302 0.005257051 -0.003110232 0.002984327 0.002366993 -0.004131394 -0.002051025 -0.004326301 0.005773482 -0.003310604 0.000449505 0.004184565 0.001035299 0.002687593 -0.004388948 0.005500569 -0.004837076 0.000106563 -0.016628781 0.007499415 -0.002421412 0.000259417 -0.000200105 -0.001021032 -0.000532743 0.000863745 0.000560732 0.000622608 -0.001095836 -0.000379366 -0.001181240 0.000230415 -0.000140155 0.000114466 -0.001003956 0.000339752 -0.000700741 -0.000015767 0.000780582 0.000594959 0.000139584 -0.001183152 0.000028632 0.001043944 -0.000596883 0.000514240 -0.000031133 0.000909472 0.000612231 -0.000824780 -0.000524489 -0.000384142 -0.000161493 0.000313486 -0.000784437 0.000754042 -0.000567633 -0.000456314 0.000403414 0.000201013 0.016628781 0.004956724 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2653.80725752720 -2653.80726367347 -0.000006146266 -2653.80726367484 -0.000000001376 -2653.80726373240 -0.000000057558 -2653.80726373698 -0.000000004579 -2653.80726373756 -0.000000000581 -2653.80726373802 -0.000000000452 -2653.80726373804 -0.000000000020 -2653.80726373764 0.000000000395 -2653.80726374 9 2.646223462861e+03 -1.173360308494e+04 3.697165025023e+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) PT106516S Thu Jul 22 22:48:33 2021 -1.34682924e+00 -1.94300844e+00 -3.82369704e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -2653.8072637 5.494E-9 3.792E-6 -2.731202,9.054888,-6.323686,-6.1754974,2.9398524,1.3407016 C01 [X(C17H13Cl3N4S1)] 1.6217711 -1.602838 0.732261 -0.000001365 0.000004045 -0.000000605 0.000004394 -0.000004591 -0.000004315 0.000001090 0.000007520 -0.000004573 0.000001398 0.000001352 0.000003766 -0.000004474 0.000010614 0.000007009 -0.000006305 0.000003655 0.000004690 0.000006661 0.000001111 -0.000001274 -0.000005469 0.000002016 -0.000000735 -0.000005539 -0.000003063 0.000000797 -0.000008697 -0.000005496 0.000000202 0.000005637 -0.000001346 0.000001375 0.000001363 -0.000003726 0.000000195 -0.000001847 -0.000006379 0.000004049 0.000001449 0.000000103 -0.000000647 0.000003725 -0.000003201 0.000003318 0.000000891 -0.000002794 -0.000001107 0.000001721 -0.000003442 0.000000900 -0.000002855 -0.000003663 -0.000002814 -0.000001195 0.000008265 -0.000004757 0.000000161 0.000002917 -0.000005302 0.000002217 -0.000011639 0.000003265 0.000003305 0.000004877 0.000000214 0.000001499 0.000003048 -0.000003252 0.000003788 0.000003541 -0.000005740 -0.000001503 0.000002302 -0.000001868 -0.000003203 -0.000000603 0.000003785 -0.000003039 0.000003937 0.000001381 -0.000001320 -0.000001360 0.000005143 -0.000000397 0.000000549 0.000001562 -0.000002039 -0.000005015 0.000002644 0.000000462 -0.000001816 0.000000074 0.000000310 -0.000008606 0.000002557 0.000002885 -0.000004173 -0.000002216 0.000000080 -0.000000853 0.000003530 0.000001563 -0.000000069 -0.000001860 0.000000320 0.000006911 -0.000002863 0.000004467 0.000001777 -0.000004230 -0.000000134 0.000003293 -0.000002301 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-CIBELES16 PAULAPLA Optimization imibenconazole_cis CONF14 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 CONF14 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/CONF14/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 1.7619 1.7682 1.7645 1.8478 1.7694 1.36 1.457 1.3467 1.2688 1.4026 1.3203 1.3239 1.3632 1.5293 1.091 1.0903 1.5058 1.0921 1.0893 1.3995 1.3975 1.3919 1.085 1.3939 1.0826 1.4017 1.4016 1.392 1.0829 1.3898 1.0829 1.0793 1.3911 1.3877 1.0831 1.388 1.0817 1.3917 1.0824 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 38 101.9069 121.5904 109.695 128.7062 123.4981 102.6822 103.0515 112.0921 109.1909 107.2014 110.9933 109.1667 108.0437 113.4579 103.2044 107.7014 111.3778 112.0086 108.6158 120.7645 112.6087 126.6267 120.5458 120.7105 118.7436 121.1004 119.8528 119.0463 121.0069 119.705 119.2856 122.7573 119.2922 117.7647 118.7599 120.6863 120.5537 118.8548 120.543 120.601 109.9955 122.8192 127.1819 119.8178 118.3576 121.8246 121.3984 118.5189 120.0692 119.2126 119.2564 121.5309 118.5058 120.3516 121.1399 118.9999 120.3252 120.6748 119.0082 119.5312 121.4605 114.5757 121.8552 123.5688 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 -72.4072 166.9315 52.1556 -3.7687 176.1719 178.9913 -0.0374 -119.0828 117.5041 0.6913 59.7453 -63.6678 179.5194 0.1008 179.4808 -178.8389 0.5411 179.5998 -0.3319 79.8157 -105.2512 -0.0374 -179.8713 -0.1146 -179.4606 0.0962 179.9269 -129.0237 50.9128 -6.6296 173.3069 112.3575 -67.706 -68.1881 111.9207 47.7416 -132.1495 169.6104 -10.2808 179.6873 -0.0466 -0.4194 179.8467 -179.8528 -0.4304 0.2541 179.6765 0.0668 179.98 179.8028 -0.284 0.2582 179.8555 -179.1665 0.4307 -3.0815 176.8395 -178.0877 1.8333 -177.7215 3.6162 -2.5364 178.8013 -179.6171 0.4671 0.4695 -179.4463 179.4567 -0.6275 -0.1403 179.7755 179.8436 -0.7496 -0.0784 179.3284 1.4716 -178.3977 -179.8865 0.2442 179.0495 -1.0652 -0.3524 179.5329 -179.7319 0.3833 0.1369 -179.7479 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00058 0.00262 0.00567 0.00825 0.00910 0.01365 0.01558 0.01699 0.01710 0.01741 0.01757 0.01880 0.02036 0.02202 0.02298 0.02369 0.02443 0.02548 0.02562 0.02632 0.02665 0.02789 0.02875 0.02889 0.02921 0.03052 0.03643 0.04062 0.04886 0.05019 0.05626 0.05845 0.07204 0.07283 0.08699 0.09096 0.09196 0.10783 0.11211 0.11237 0.11520 0.11603 0.11636 0.11833 0.12169 0.12468 0.12672 0.13421 0.14511 0.15177 0.15302 0.15526 0.16452 0.17399 0.17661 0.18061 0.18371 0.19265 0.19314 0.19437 0.19560 0.20410 0.20725 0.21240 0.22862 0.23260 0.24904 0.25009 0.25077 0.25314 0.25359 0.27726 0.29339 0.31668 0.32305 0.32567 0.33763 0.33946 0.34535 0.34950 0.35489 0.35800 0.35924 0.36041 0.36131 0.36199 0.36380 0.36875 0.36955 0.37115 0.37448 0.40352 0.41138 0.41872 0.42086 0.44142 0.44474 0.45709 0.46245 0.46367 0.46509 0.47359 0.50109 0.50428 0.50951 0.53960 0.55975 0.79170 Angle between quadratic step and forces= 79.65 degrees. 1 2 0.00140738 0.00000064 0.00000035 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 3.32959 3.34133 3.33450 3.49191 3.34366 2.57011 2.75328 2.54492 2.39766 2.65054 2.49506 2.50181 2.57615 2.89003 2.06160 2.06030 2.84547 2.06377 2.05850 2.64462 2.64095 2.63023 2.05043 2.63402 2.04585 2.64876 2.64868 2.63051 2.04648 2.62640 2.04635 2.03960 2.62888 2.62230 2.04675 2.62299 2.04409 2.62995 2.04541 2.03937 1.77861 2.12215 1.91454 2.24635 2.15545 1.79214 1.79859 1.95638 1.90574 1.87102 1.93720 1.90532 1.88572 1.98021 1.80126 1.87974 1.94391 1.95492 1.89570 2.10774 1.96539 2.21005 2.10392 2.10680 2.07247 2.11360 2.09183 2.07775 2.11197 2.08925 2.08193 2.14252 2.08204 2.05538 2.07275 2.10637 2.10406 2.07441 2.10387 2.10488 1.91978 2.14360 2.21974 2.09122 2.06573 2.12624 2.11880 2.06854 2.09560 2.08065 2.08142 2.12112 2.06832 2.10053 2.11429 2.07694 2.10007 2.10617 2.07708 2.08621 2.11989 1.99972 2.12677 2.15668 -1.26374 2.91351 0.91029 -0.06578 3.07478 3.12399 -0.00065 -2.07839 2.05083 0.01207 1.04275 -1.11121 3.13321 0.00176 3.13253 -3.12133 0.00944 3.13461 -0.00579 1.39305 -1.83698 -0.00065 -3.13935 -0.00200 -3.13218 0.00168 3.14032 -2.25189 0.88860 -0.11571 3.02478 1.96101 -1.18169 -1.19011 1.95339 0.83325 -2.30644 2.96026 -0.17943 3.13613 -0.00081 -0.00732 3.13892 -3.13902 -0.00751 0.00443 3.13595 0.00117 3.14124 3.13815 -0.00496 0.00451 3.13907 -3.12705 0.00752 -0.05378 3.08643 -3.10822 0.03200 -3.10182 0.06311 -0.04427 3.12067 -3.13491 0.00815 0.00819 -3.13193 3.13211 -0.01095 -0.00245 3.13767 3.13886 -0.01308 -0.00137 3.12987 0.02568 -3.11363 -3.13961 0.00426 3.12500 -0.01859 -0.00615 3.13344 -3.13691 0.00669 0.00239 -3.13719 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -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 0.00001 -0.00000 0.00000 -0.00000 0.00000 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2.96105 -0.17860 3.13623 -0.00069 -0.00727 3.13899 -3.13911 -0.00764 0.00439 3.13586 0.00115 3.14125 3.13811 -0.00497 0.00451 3.13904 -3.12700 0.00752 -0.05386 3.08639 -3.10827 0.03198 -3.10178 0.06312 -0.04425 3.12065 -3.13493 0.00812 0.00815 -3.13198 3.13214 -0.01092 -0.00238 3.13775 3.13890 -0.01307 -0.00137 3.12984 0.02567 -3.11366 -3.13959 0.00427 3.12500 -0.01858 -0.00612 3.13348 -3.13691 0.00669 0.00241 -3.13718 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000007 0.000002 0.006941 0.001407 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.098902e-09 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2736.4664434555 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 -0.0510164544 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 9.493091 0.000000 5.424788 9.690718 0.000000 4.691547 6.994750 8.504829 0.000000 4.334494 7.743657 5.997435 3.856337 0.000000 3.057560 6.572491 5.958578 2.652775 3.026373 0.000000 4.322600 8.644329 5.136958 5.077277 1.360046 3.810475 0.000000 6.124444 7.306685 5.908786 5.548039 2.187620 4.517245 2.258067 0.000000 3.638409 8.028272 6.705067 2.747760 1.456973 2.502796 2.459377 3.607730 0.000000 5.183951 6.058441 8.739533 1.847839 5.131192 2.891677 6.279973 6.548615 4.225650 0.000000 3.413820 7.021737 6.774560 1.769390 2.477437 1.268785 3.532559 4.299472 1.529340 2.809700 0.000000 5.980656 4.552710 8.598865 2.810164 5.282747 3.192452 6.437242 6.223327 4.758415 1.505757 3.371781 0.000000 7.185488 4.023676 9.558861 3.394938 5.763263 4.283989 7.010267 6.420372 5.373089 2.523444 4.210487 1.399473 0.000000 5.866917 4.025100 7.767385 3.817096 5.493493 3.137449 6.459227 6.196497 5.198416 2.523841 3.791103 1.397531 2.406799 0.000000 2.743201 7.018814 4.557264 3.990820 2.974871 1.402604 3.262294 4.154185 2.955871 4.251601 2.354033 4.359760 5.418620 3.953195 0.000000 8.121278 2.732493 9.760266 4.655812 6.377322 5.109528 7.549854 6.584990 6.268672 3.809027 5.193150 2.430656 1.391857 2.790699 6.025283 0.000000 6.973724 2.731296 7.999705 4.976708 6.135777 4.188867 7.040031 6.368139 6.121433 3.810137 4.859087 2.429587 2.788754 1.393861 4.741120 2.427509 0.000000 5.486940 6.888254 6.399418 4.252196 1.346715 3.578916 2.213122 1.323901 2.527915 5.352340 3.142191 5.151898 5.362910 5.330302 3.588458 5.726690 5.699046 0.000000 1.761945 8.359684 4.012822 4.835340 3.602381 2.461599 3.462945 4.926847 3.470711 5.199097 3.202307 5.555515 6.696555 5.158749 1.401664 7.381636 6.011095 4.511887 0.000000 4.031621 6.318944 4.020742 4.878567 3.306986 2.419824 3.453974 3.672960 3.807219 4.988178 3.327248 4.669735 5.552051 3.996660 1.401622 5.836577 4.371390 3.452348 2.399916 0.000000 8.008065 1.768153 9.017146 5.300014 6.531511 5.048471 7.546989 6.546441 6.583948 4.290326 5.448412 2.784579 2.395693 2.396717 5.712487 1.392007 1.389830 5.871616 7.060797 5.292936 0.000000 2.714435 9.016852 2.723168 6.185410 4.354513 3.734822 3.807795 5.237204 4.558059 6.517410 4.498218 6.731728 7.841710 6.159581 2.440574 8.380837 6.820597 5.164484 1.391143 2.789054 7.903339 0.000000 4.540368 7.143960 2.733366 6.212422 4.095262 3.700748 3.782347 4.048927 4.809335 6.345599 4.579992 6.011272 6.875887 5.214525 2.432440 7.039989 5.415649 4.244057 2.778608 1.387664 6.354866 2.424839 0.000000 4.003631 8.462388 1.764540 6.752183 4.542399 4.194075 3.933084 4.822345 5.107406 6.988938 5.037341 6.906387 7.899564 6.166366 2.792849 8.213643 6.550503 5.024631 2.388507 2.394787 7.580587 1.388025 1.391708 0.000000 5.458081 8.355772 5.081493 5.893107 2.093196 4.566318 1.320331 1.363241 3.495648 6.978194 4.409224 6.869115 7.285421 6.779500 3.922601 7.594690 7.109827 2.103873 4.313753 3.624810 7.496457 4.419322 3.723891 4.119014 0.000000 4.508534 8.375664 7.746788 2.676266 2.087564 3.361760 3.145974 4.028409 1.090950 4.421257 2.173595 5.033432 5.435172 5.716543 4.008611 6.392485 6.638429 2.875571 4.538813 4.808565 6.919603 5.630109 5.839444 6.178405 4.074102 0.000000 2.932711 8.936991 6.438610 3.405939 2.061790 2.879901 2.494630 4.218973 1.090263 4.813093 2.149982 5.519573 6.280279 5.872195 3.067234 7.225316 6.873623 3.354193 3.111285 4.109118 7.471259 4.136408 4.926625 4.919637 3.753807 1.765128 0.000000 5.981584 6.538753 9.808031 2.351410 6.019188 3.940350 7.209686 7.474029 5.012209 1.092099 3.711791 2.158433 2.770753 3.312028 5.312450 4.113081 4.499012 6.233353 6.188113 6.080164 4.798554 7.528844 7.436717 8.056860 7.937582 5.026929 5.573049 0.000000 4.500447 6.547118 8.251831 2.413538 5.319026 2.642236 6.311762 6.847128 4.369150 1.089313 2.888309 2.164082 3.429132 2.642053 3.884134 4.589696 4.031446 5.722279 4.641267 4.759799 4.807328 5.944989 6.037550 6.526227 7.099262 4.753824 4.746473 1.771665 0.000000 7.557015 4.872761 10.310460 3.259762 5.978544 4.788178 7.296859 6.760644 5.457865 2.728135 4.438396 2.155821 1.085042 3.393215 6.025411 2.140340 3.873772 5.616405 7.247154 6.295449 3.376960 8.462334 7.649497 8.617639 7.635893 5.305655 6.378722 2.652125 3.777616 0.000000 5.133756 4.873856 7.131272 4.001905 5.498546 2.775546 6.316597 6.368703 5.139625 2.726122 3.695740 2.150495 3.390270 1.082615 3.428304 3.873280 2.142712 5.552323 4.465661 3.616843 3.376624 5.434359 4.755800 5.541235 6.745367 5.802030 5.635620 3.591881 2.395310 4.291696 0.000000 9.079512 2.871184 10.631760 5.355100 6.999699 6.053622 8.196798 7.038067 6.951007 4.678474 6.008185 3.413265 2.156041 3.873634 6.968029 1.082949 3.407037 6.224331 8.338983 6.730675 2.154785 9.327471 7.902847 9.116369 8.153476 6.950316 7.959049 4.842322 5.545201 2.471395 4.956213 0.000000 7.190734 2.870880 7.588671 5.841470 6.601431 4.631402 7.344267 6.670125 6.710332 4.679014 5.487301 3.411194 3.871631 2.156288 4.901370 3.407647 1.082882 6.174361 6.081001 4.332385 2.153263 6.703449 5.154724 6.289722 7.333060 7.343334 7.382519 5.415880 4.713341 4.956641 2.473779 4.299586 0.000000 6.002240 6.180377 7.234094 3.829041 2.134045 3.657392 3.239978 2.155165 2.852076 4.844475 3.127805 4.510409 4.502984 4.850344 4.004872 4.832959 5.163725 1.079311 5.112091 3.879591 5.138175 5.913366 4.861829 5.782335 3.162875 2.969193 3.860883 5.645184 5.392048 4.691461 5.265029 5.247308 5.774019 0.000000 4.883781 5.294447 4.879089 4.723036 3.466152 2.619990 3.891715 3.508614 4.027711 4.706895 3.414792 4.098546 4.800024 3.402356 2.141786 4.914992 3.551365 3.224266 3.379021 1.083092 4.334572 3.872113 2.145882 3.380588 3.859114 4.894150 4.578469 5.779156 4.672359 5.597247 3.290085 5.766216 3.572874 3.392979 0.000000 2.842436 10.075506 2.870272 6.928961 5.125373 4.609563 4.438869 6.087193 5.233364 7.309531 5.286673 7.653229 8.804948 7.113609 3.417362 9.403024 7.829655 6.049493 2.150830 3.870724 8.943016 1.081687 3.407844 2.156272 5.121683 6.260864 4.623027 8.273201 6.662467 9.388830 6.328792 10.359827 7.696796 6.847435 4.953765 0.000000 5.622732 6.921390 2.877819 6.978674 4.733415 4.566719 4.399717 4.180259 5.622189 7.044267 5.415652 6.510853 7.240562 5.623562 3.411427 7.200332 5.557837 4.610290 3.860986 2.147998 6.395562 3.404827 1.082386 2.155319 4.020837 6.596512 5.840828 8.132305 6.816413 8.065053 5.279165 7.993517 5.170305 5.179366 2.476851 4.302286 0.000000 6.019303 9.061659 4.743007 6.941889 3.134135 5.454678 2.100466 2.156392 4.482896 7.984665 5.403646 7.846505 8.283747 7.651949 4.624478 8.520695 7.905679 3.145488 4.816973 4.196661 8.325523 4.613555 3.936417 4.154765 1.079187 5.073398 4.591859 8.965269 8.045851 8.674709 7.560811 9.072399 8.020545 4.176196 4.521061 5.190832 4.078516 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2157614 0.1091644 0.0954421 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= 1.05D-06 NBF= 660 NBsUse= 658 1.00D-06 EigRej= 5.91D-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= 672 672 672 672 672 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -2653.80726373782 -2653.80726373789 -0.000000000075 -2653.80726374 2 2.646223462205e+03 -1.173360308063e+04 3.697165021366e+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. 11703 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 2831155200 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 770000000 NMat= 114 IRICut= 285 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 5.81D-14 1.00D-09 XBig12= 3.88D+02 5.08D+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= 7.58D+01 1.23D+00. 114 vectors produced by pass 2 Test12= 5.81D-14 1.00D-09 XBig12= 7.25D-01 6.70D-02. 114 vectors produced by pass 3 Test12= 5.81D-14 1.00D-09 XBig12= 4.06D-03 8.56D-03. 114 vectors produced by pass 4 Test12= 5.81D-14 1.00D-09 XBig12= 1.18D-05 2.25D-04. 114 vectors produced by pass 5 Test12= 5.81D-14 1.00D-09 XBig12= 2.55D-08 1.11D-05. 64 vectors produced by pass 6 Test12= 5.81D-14 1.00D-09 XBig12= 4.58D-11 4.13D-07. 6 vectors produced by pass 7 Test12= 5.81D-14 1.00D-09 XBig12= 6.99D-14 1.77D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 754 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 381.61 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 417.900 27.447 439.456 -39.798 22.073 287.488 463.777 24.914 520.951 -54.661 27.026 339.431 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT70684.800S Fri Jul 23 00:02:18 2021 -1.34682904e+00 -1.94300823e+00 -3.82369525e-01 4.17899928e+02 2.74472678e+01 4.39455546e+02 -3.97980136e+01 2.20733652e+01 2.87488292e+02 -9.4864 0.0019 0.0022 0.0026 3.7752 8.2404 11.7048 21.6511 30.0847 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 4.3558 20.1240 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0.000000083 -0.000000854 0.000003530 0.000001564 -0.000000069 -0.000001862 0.000000322 0.000006911 -0.000002865 0.000004467 0.000001777 -0.000004231 -0.000000128 0.000003290 -0.000002299 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 CONF14 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 2736.4664434555 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 -0.0510164544 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 9.493091 0.000000 5.424788 9.690718 0.000000 4.691547 6.994750 8.504829 0.000000 4.334494 7.743657 5.997435 3.856337 0.000000 3.057560 6.572491 5.958578 2.652775 3.026373 0.000000 4.322600 8.644329 5.136958 5.077277 1.360046 3.810475 0.000000 6.124444 7.306685 5.908786 5.548039 2.187620 4.517245 2.258067 0.000000 3.638409 8.028272 6.705067 2.747760 1.456973 2.502796 2.459377 3.607730 0.000000 5.183951 6.058441 8.739533 1.847839 5.131192 2.891677 6.279973 6.548615 4.225650 0.000000 3.413820 7.021737 6.774560 1.769390 2.477437 1.268785 3.532559 4.299472 1.529340 2.809700 0.000000 5.980656 4.552710 8.598865 2.810164 5.282747 3.192452 6.437242 6.223327 4.758415 1.505757 3.371781 0.000000 7.185488 4.023676 9.558861 3.394938 5.763263 4.283989 7.010267 6.420372 5.373089 2.523444 4.210487 1.399473 0.000000 5.866917 4.025100 7.767385 3.817096 5.493493 3.137449 6.459227 6.196497 5.198416 2.523841 3.791103 1.397531 2.406799 0.000000 2.743201 7.018814 4.557264 3.990820 2.974871 1.402604 3.262294 4.154185 2.955871 4.251601 2.354033 4.359760 5.418620 3.953195 0.000000 8.121278 2.732493 9.760266 4.655812 6.377322 5.109528 7.549854 6.584990 6.268672 3.809027 5.193150 2.430656 1.391857 2.790699 6.025283 0.000000 6.973724 2.731296 7.999705 4.976708 6.135777 4.188867 7.040031 6.368139 6.121433 3.810137 4.859087 2.429587 2.788754 1.393861 4.741120 2.427509 0.000000 5.486940 6.888254 6.399418 4.252196 1.346715 3.578916 2.213122 1.323901 2.527915 5.352340 3.142191 5.151898 5.362910 5.330302 3.588458 5.726690 5.699046 0.000000 1.761945 8.359684 4.012822 4.835340 3.602381 2.461599 3.462945 4.926847 3.470711 5.199097 3.202307 5.555515 6.696555 5.158749 1.401664 7.381636 6.011095 4.511887 0.000000 4.031621 6.318944 4.020742 4.878567 3.306986 2.419824 3.453974 3.672960 3.807219 4.988178 3.327248 4.669735 5.552051 3.996660 1.401622 5.836577 4.371390 3.452348 2.399916 0.000000 8.008065 1.768153 9.017146 5.300014 6.531511 5.048471 7.546989 6.546441 6.583948 4.290326 5.448412 2.784579 2.395693 2.396717 5.712487 1.392007 1.389830 5.871616 7.060797 5.292936 0.000000 2.714435 9.016852 2.723168 6.185410 4.354513 3.734822 3.807795 5.237204 4.558059 6.517410 4.498218 6.731728 7.841710 6.159581 2.440574 8.380837 6.820597 5.164484 1.391143 2.789054 7.903339 0.000000 4.540368 7.143960 2.733366 6.212422 4.095262 3.700748 3.782347 4.048927 4.809335 6.345599 4.579992 6.011272 6.875887 5.214525 2.432440 7.039989 5.415649 4.244057 2.778608 1.387664 6.354866 2.424839 0.000000 4.003631 8.462388 1.764540 6.752183 4.542399 4.194075 3.933084 4.822345 5.107406 6.988938 5.037341 6.906387 7.899564 6.166366 2.792849 8.213643 6.550503 5.024631 2.388507 2.394787 7.580587 1.388025 1.391708 0.000000 5.458081 8.355772 5.081493 5.893107 2.093196 4.566318 1.320331 1.363241 3.495648 6.978194 4.409224 6.869115 7.285421 6.779500 3.922601 7.594690 7.109827 2.103873 4.313753 3.624810 7.496457 4.419322 3.723891 4.119014 0.000000 4.508534 8.375664 7.746788 2.676266 2.087564 3.361760 3.145974 4.028409 1.090950 4.421257 2.173595 5.033432 5.435172 5.716543 4.008611 6.392485 6.638429 2.875571 4.538813 4.808565 6.919603 5.630109 5.839444 6.178405 4.074102 0.000000 2.932711 8.936991 6.438610 3.405939 2.061790 2.879901 2.494630 4.218973 1.090263 4.813093 2.149982 5.519573 6.280279 5.872195 3.067234 7.225316 6.873623 3.354193 3.111285 4.109118 7.471259 4.136408 4.926625 4.919637 3.753807 1.765128 0.000000 5.981584 6.538753 9.808031 2.351410 6.019188 3.940350 7.209686 7.474029 5.012209 1.092099 3.711791 2.158433 2.770753 3.312028 5.312450 4.113081 4.499012 6.233353 6.188113 6.080164 4.798554 7.528844 7.436717 8.056860 7.937582 5.026929 5.573049 0.000000 4.500447 6.547118 8.251831 2.413538 5.319026 2.642236 6.311762 6.847128 4.369150 1.089313 2.888309 2.164082 3.429132 2.642053 3.884134 4.589696 4.031446 5.722279 4.641267 4.759799 4.807328 5.944989 6.037550 6.526227 7.099262 4.753824 4.746473 1.771665 0.000000 7.557015 4.872761 10.310460 3.259762 5.978544 4.788178 7.296859 6.760644 5.457865 2.728135 4.438396 2.155821 1.085042 3.393215 6.025411 2.140340 3.873772 5.616405 7.247154 6.295449 3.376960 8.462334 7.649497 8.617639 7.635893 5.305655 6.378722 2.652125 3.777616 0.000000 5.133756 4.873856 7.131272 4.001905 5.498546 2.775546 6.316597 6.368703 5.139625 2.726122 3.695740 2.150495 3.390270 1.082615 3.428304 3.873280 2.142712 5.552323 4.465661 3.616843 3.376624 5.434359 4.755800 5.541235 6.745367 5.802030 5.635620 3.591881 2.395310 4.291696 0.000000 9.079512 2.871184 10.631760 5.355100 6.999699 6.053622 8.196798 7.038067 6.951007 4.678474 6.008185 3.413265 2.156041 3.873634 6.968029 1.082949 3.407037 6.224331 8.338983 6.730675 2.154785 9.327471 7.902847 9.116369 8.153476 6.950316 7.959049 4.842322 5.545201 2.471395 4.956213 0.000000 7.190734 2.870880 7.588671 5.841470 6.601431 4.631402 7.344267 6.670125 6.710332 4.679014 5.487301 3.411194 3.871631 2.156288 4.901370 3.407647 1.082882 6.174361 6.081001 4.332385 2.153263 6.703449 5.154724 6.289722 7.333060 7.343334 7.382519 5.415880 4.713341 4.956641 2.473779 4.299586 0.000000 6.002240 6.180377 7.234094 3.829041 2.134045 3.657392 3.239978 2.155165 2.852076 4.844475 3.127805 4.510409 4.502984 4.850344 4.004872 4.832959 5.163725 1.079311 5.112091 3.879591 5.138175 5.913366 4.861829 5.782335 3.162875 2.969193 3.860883 5.645184 5.392048 4.691461 5.265029 5.247308 5.774019 0.000000 4.883781 5.294447 4.879089 4.723036 3.466152 2.619990 3.891715 3.508614 4.027711 4.706895 3.414792 4.098546 4.800024 3.402356 2.141786 4.914992 3.551365 3.224266 3.379021 1.083092 4.334572 3.872113 2.145882 3.380588 3.859114 4.894150 4.578469 5.779156 4.672359 5.597247 3.290085 5.766216 3.572874 3.392979 0.000000 2.842436 10.075506 2.870272 6.928961 5.125373 4.609563 4.438869 6.087193 5.233364 7.309531 5.286673 7.653229 8.804948 7.113609 3.417362 9.403024 7.829655 6.049493 2.150830 3.870724 8.943016 1.081687 3.407844 2.156272 5.121683 6.260864 4.623027 8.273201 6.662467 9.388830 6.328792 10.359827 7.696796 6.847435 4.953765 0.000000 5.622732 6.921390 2.877819 6.978674 4.733415 4.566719 4.399717 4.180259 5.622189 7.044267 5.415652 6.510853 7.240562 5.623562 3.411427 7.200332 5.557837 4.610290 3.860986 2.147998 6.395562 3.404827 1.082386 2.155319 4.020837 6.596512 5.840828 8.132305 6.816413 8.065053 5.279165 7.993517 5.170305 5.179366 2.476851 4.302286 0.000000 6.019303 9.061659 4.743007 6.941889 3.134135 5.454678 2.100466 2.156392 4.482896 7.984665 5.403646 7.846505 8.283747 7.651949 4.624478 8.520695 7.905679 3.145488 4.816973 4.196661 8.325523 4.613555 3.936417 4.154765 1.079187 5.073398 4.591859 8.965269 8.045851 8.674709 7.560811 9.072399 8.020545 4.176196 4.521061 5.190832 4.078516 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2157614 0.1091644 0.0954421 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= 1.05D-06 NBF= 660 NBsUse= 658 1.00D-06 EigRej= 5.91D-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= 672 672 672 672 672 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -2653.80726373751 -2653.80726373801 -0.000000000501 -2653.80726374 2 2.646223462431e+03 -1.173360308142e+04 3.697165021928e+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. PT1008.900S Fri Jul 23 00:03:25 2021 GINC-CIBELES16 PAULAPLA 23-Jul-2021 0 Wavefunction imibenconazole_cis CONF14 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2653.8072637 RMSD=8.056e-10 Dipole=1.6217709,-1.6028378,0.7322609 Quadrupole=-2.7312,9.0548858,-6.3236858,-6.1754977,2.9398524,1.3407023 PG=C01 [X(C17H13Cl3N4S1)] 0 -1.5395775541 -0.6122022067 3.5437618435 0 4.1649183712 2.0379323294 -3.5663916064 0 -4.2797559733 3.324666421 1.0098296498 0 1.6640255096 -2.7567859147 0.8701317292 0 -1.801467321 -1.8980129235 -0.5873324377 0 0.288974813 -0.4994620334 1.0958321315 0 -3.0778093205 -1.4651637361 -0.4048037356 0 -2.3827867922 -1.0272447747 -2.5081427779 0 -1.047462594 -2.5267564919 0.4892037422 0 2.9939634791 -1.5165140404 1.1980054975 0 0.2159186486 -1.7404508013 0.8420109421 0 3.2910275046 -0.6299979566 0.0176892429 0 3.8875294016 -1.1553659594 -1.13413503 0 2.9791235384 0.7318622914 0.0515504684 0 -0.8192996502 0.3600902176 1.0818520608 0 4.161327395 -0.3478148876 -2.2342081122 0 3.2486124564 1.5575312236 -1.0386304795 0 -1.4067082069 -1.629076965 -1.846491079 0 -1.7260789004 0.4458197763 2.147245649 0 -0.9836273245 1.2498190673 0.0113744287 0 3.8317311276 1.0031725085 -2.1718936164 0 -2.7821597449 1.3513188816 2.1406464757 0 -2.037888248 2.1514244565 -0.0240095162 0 -2.9300336382 2.1885692142 1.0434869179 0 -3.3812138123 -0.9521972527 -1.58297433 0 -0.8035208907 -3.5514603027 0.20521971 0 -1.7008333983 -2.5644257423 1.3611911805 0 3.8549382925 -2.136502429 1.4568839683 0 2.7021520405 -0.942391925 2.0765451243 0 4.1395625891 -2.209781077 -1.1789053459 0 2.5125679451 1.1536235775 0.9327423581 0 4.6234120905 -0.7613582825 -3.1220356399 0 3.0016569475 2.6113461731 -1.0051476127 0 -0.4235055498 -1.8763756137 -2.216718913 0 -0.2780042573 1.207471442 -0.809230051 0 -3.4743818277 1.3897615814 2.9709459565 0 -2.1629838468 2.8130148578 -0.8714812124 0 -4.3457270383 -0.5101943551 -1.7804397018 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 CONF14 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 2736.4664434555 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 -0.0510164544 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 9.493091 0.000000 5.424788 9.690718 0.000000 4.691547 6.994750 8.504829 0.000000 4.334494 7.743657 5.997435 3.856337 0.000000 3.057560 6.572491 5.958578 2.652775 3.026373 0.000000 4.322600 8.644329 5.136958 5.077277 1.360046 3.810475 0.000000 6.124444 7.306685 5.908786 5.548039 2.187620 4.517245 2.258067 0.000000 3.638409 8.028272 6.705067 2.747760 1.456973 2.502796 2.459377 3.607730 0.000000 5.183951 6.058441 8.739533 1.847839 5.131192 2.891677 6.279973 6.548615 4.225650 0.000000 3.413820 7.021737 6.774560 1.769390 2.477437 1.268785 3.532559 4.299472 1.529340 2.809700 0.000000 5.980656 4.552710 8.598865 2.810164 5.282747 3.192452 6.437242 6.223327 4.758415 1.505757 3.371781 0.000000 7.185488 4.023676 9.558861 3.394938 5.763263 4.283989 7.010267 6.420372 5.373089 2.523444 4.210487 1.399473 0.000000 5.866917 4.025100 7.767385 3.817096 5.493493 3.137449 6.459227 6.196497 5.198416 2.523841 3.791103 1.397531 2.406799 0.000000 2.743201 7.018814 4.557264 3.990820 2.974871 1.402604 3.262294 4.154185 2.955871 4.251601 2.354033 4.359760 5.418620 3.953195 0.000000 8.121278 2.732493 9.760266 4.655812 6.377322 5.109528 7.549854 6.584990 6.268672 3.809027 5.193150 2.430656 1.391857 2.790699 6.025283 0.000000 6.973724 2.731296 7.999705 4.976708 6.135777 4.188867 7.040031 6.368139 6.121433 3.810137 4.859087 2.429587 2.788754 1.393861 4.741120 2.427509 0.000000 5.486940 6.888254 6.399418 4.252196 1.346715 3.578916 2.213122 1.323901 2.527915 5.352340 3.142191 5.151898 5.362910 5.330302 3.588458 5.726690 5.699046 0.000000 1.761945 8.359684 4.012822 4.835340 3.602381 2.461599 3.462945 4.926847 3.470711 5.199097 3.202307 5.555515 6.696555 5.158749 1.401664 7.381636 6.011095 4.511887 0.000000 4.031621 6.318944 4.020742 4.878567 3.306986 2.419824 3.453974 3.672960 3.807219 4.988178 3.327248 4.669735 5.552051 3.996660 1.401622 5.836577 4.371390 3.452348 2.399916 0.000000 8.008065 1.768153 9.017146 5.300014 6.531511 5.048471 7.546989 6.546441 6.583948 4.290326 5.448412 2.784579 2.395693 2.396717 5.712487 1.392007 1.389830 5.871616 7.060797 5.292936 0.000000 2.714435 9.016852 2.723168 6.185410 4.354513 3.734822 3.807795 5.237204 4.558059 6.517410 4.498218 6.731728 7.841710 6.159581 2.440574 8.380837 6.820597 5.164484 1.391143 2.789054 7.903339 0.000000 4.540368 7.143960 2.733366 6.212422 4.095262 3.700748 3.782347 4.048927 4.809335 6.345599 4.579992 6.011272 6.875887 5.214525 2.432440 7.039989 5.415649 4.244057 2.778608 1.387664 6.354866 2.424839 0.000000 4.003631 8.462388 1.764540 6.752183 4.542399 4.194075 3.933084 4.822345 5.107406 6.988938 5.037341 6.906387 7.899564 6.166366 2.792849 8.213643 6.550503 5.024631 2.388507 2.394787 7.580587 1.388025 1.391708 0.000000 5.458081 8.355772 5.081493 5.893107 2.093196 4.566318 1.320331 1.363241 3.495648 6.978194 4.409224 6.869115 7.285421 6.779500 3.922601 7.594690 7.109827 2.103873 4.313753 3.624810 7.496457 4.419322 3.723891 4.119014 0.000000 4.508534 8.375664 7.746788 2.676266 2.087564 3.361760 3.145974 4.028409 1.090950 4.421257 2.173595 5.033432 5.435172 5.716543 4.008611 6.392485 6.638429 2.875571 4.538813 4.808565 6.919603 5.630109 5.839444 6.178405 4.074102 0.000000 2.932711 8.936991 6.438610 3.405939 2.061790 2.879901 2.494630 4.218973 1.090263 4.813093 2.149982 5.519573 6.280279 5.872195 3.067234 7.225316 6.873623 3.354193 3.111285 4.109118 7.471259 4.136408 4.926625 4.919637 3.753807 1.765128 0.000000 5.981584 6.538753 9.808031 2.351410 6.019188 3.940350 7.209686 7.474029 5.012209 1.092099 3.711791 2.158433 2.770753 3.312028 5.312450 4.113081 4.499012 6.233353 6.188113 6.080164 4.798554 7.528844 7.436717 8.056860 7.937582 5.026929 5.573049 0.000000 4.500447 6.547118 8.251831 2.413538 5.319026 2.642236 6.311762 6.847128 4.369150 1.089313 2.888309 2.164082 3.429132 2.642053 3.884134 4.589696 4.031446 5.722279 4.641267 4.759799 4.807328 5.944989 6.037550 6.526227 7.099262 4.753824 4.746473 1.771665 0.000000 7.557015 4.872761 10.310460 3.259762 5.978544 4.788178 7.296859 6.760644 5.457865 2.728135 4.438396 2.155821 1.085042 3.393215 6.025411 2.140340 3.873772 5.616405 7.247154 6.295449 3.376960 8.462334 7.649497 8.617639 7.635893 5.305655 6.378722 2.652125 3.777616 0.000000 5.133756 4.873856 7.131272 4.001905 5.498546 2.775546 6.316597 6.368703 5.139625 2.726122 3.695740 2.150495 3.390270 1.082615 3.428304 3.873280 2.142712 5.552323 4.465661 3.616843 3.376624 5.434359 4.755800 5.541235 6.745367 5.802030 5.635620 3.591881 2.395310 4.291696 0.000000 9.079512 2.871184 10.631760 5.355100 6.999699 6.053622 8.196798 7.038067 6.951007 4.678474 6.008185 3.413265 2.156041 3.873634 6.968029 1.082949 3.407037 6.224331 8.338983 6.730675 2.154785 9.327471 7.902847 9.116369 8.153476 6.950316 7.959049 4.842322 5.545201 2.471395 4.956213 0.000000 7.190734 2.870880 7.588671 5.841470 6.601431 4.631402 7.344267 6.670125 6.710332 4.679014 5.487301 3.411194 3.871631 2.156288 4.901370 3.407647 1.082882 6.174361 6.081001 4.332385 2.153263 6.703449 5.154724 6.289722 7.333060 7.343334 7.382519 5.415880 4.713341 4.956641 2.473779 4.299586 0.000000 6.002240 6.180377 7.234094 3.829041 2.134045 3.657392 3.239978 2.155165 2.852076 4.844475 3.127805 4.510409 4.502984 4.850344 4.004872 4.832959 5.163725 1.079311 5.112091 3.879591 5.138175 5.913366 4.861829 5.782335 3.162875 2.969193 3.860883 5.645184 5.392048 4.691461 5.265029 5.247308 5.774019 0.000000 4.883781 5.294447 4.879089 4.723036 3.466152 2.619990 3.891715 3.508614 4.027711 4.706895 3.414792 4.098546 4.800024 3.402356 2.141786 4.914992 3.551365 3.224266 3.379021 1.083092 4.334572 3.872113 2.145882 3.380588 3.859114 4.894150 4.578469 5.779156 4.672359 5.597247 3.290085 5.766216 3.572874 3.392979 0.000000 2.842436 10.075506 2.870272 6.928961 5.125373 4.609563 4.438869 6.087193 5.233364 7.309531 5.286673 7.653229 8.804948 7.113609 3.417362 9.403024 7.829655 6.049493 2.150830 3.870724 8.943016 1.081687 3.407844 2.156272 5.121683 6.260864 4.623027 8.273201 6.662467 9.388830 6.328792 10.359827 7.696796 6.847435 4.953765 0.000000 5.622732 6.921390 2.877819 6.978674 4.733415 4.566719 4.399717 4.180259 5.622189 7.044267 5.415652 6.510853 7.240562 5.623562 3.411427 7.200332 5.557837 4.610290 3.860986 2.147998 6.395562 3.404827 1.082386 2.155319 4.020837 6.596512 5.840828 8.132305 6.816413 8.065053 5.279165 7.993517 5.170305 5.179366 2.476851 4.302286 0.000000 6.019303 9.061659 4.743007 6.941889 3.134135 5.454678 2.100466 2.156392 4.482896 7.984665 5.403646 7.846505 8.283747 7.651949 4.624478 8.520695 7.905679 3.145488 4.816973 4.196661 8.325523 4.613555 3.936417 4.154765 1.079187 5.073398 4.591859 8.965269 8.045851 8.674709 7.560811 9.072399 8.020545 4.176196 4.521061 5.190832 4.078516 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2157614 0.1091644 0.0954421 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= 1.05D-06 NBF= 660 NBsUse= 658 1.00D-06 EigRej= 5.91D-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= 672 672 672 672 672 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -2653.80726373751 -2653.80726373746 0.000000000043 -2653.80726374 2 2.646223462431e+03 -1.173360308142e+04 3.697165021928e+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 4.0984 302.52 0.0684 0.000 105 106 0.66956 105 108 0.12335 -2653.65665059 2 Singlet-A 4.6066 269.14 0.0333 0.000 102 106 0.18440 102 110 -0.13971 105 107 0.51687 105 108 -0.38968 3 Singlet-A 4.7852 259.10 0.0958 0.000 104 106 0.24791 105 106 -0.14730 105 107 0.38094 105 108 0.47680 105 110 0.11747 4 Singlet-A 4.8621 255.00 0.1013 0.000 104 106 0.59835 105 107 -0.18865 105 108 -0.21931 105 110 0.15718 5 Singlet-A 4.9646 249.74 0.0187 0.000 101 107 -0.12187 103 106 0.40780 103 107 -0.20638 103 108 -0.13495 104 106 -0.13676 104 107 -0.14238 104 109 -0.25368 104 110 -0.10446 105 109 0.28837 105 110 0.18561 6 Singlet-A 5.0433 245.84 0.1277 0.000 102 106 -0.11753 103 106 -0.30150 103 108 -0.10226 104 106 0.17599 105 109 0.47543 105 110 -0.26059 7 Singlet-A 5.1104 242.61 0.0059 0.000 101 107 -0.11925 102 106 0.14290 103 106 -0.24162 104 107 0.19794 104 108 0.17902 104 109 -0.12147 105 110 0.38657 105 111 0.30773 105 112 -0.20952 8 Singlet-A 5.1535 240.58 0.0115 0.000 103 107 0.27680 103 108 0.20941 104 107 0.19744 105 109 0.25672 105 110 0.21262 105 111 -0.21945 105 112 0.36640 9 Singlet-A 5.1646 240.07 0.0040 0.000 101 107 -0.11125 103 106 -0.23419 103 107 -0.24714 103 108 -0.11065 104 108 0.17903 104 109 -0.24419 105 109 -0.23896 105 111 -0.14348 105 112 0.37327 10 Singlet-A 5.2235 237.36 0.0393 0.000 101 106 0.11815 101 107 -0.14969 102 106 -0.12413 103 106 0.21022 103 107 0.19219 104 107 0.31148 104 108 0.19433 104 109 -0.22631 105 109 -0.16607 105 110 -0.22435 105 111 -0.13727 105 112 -0.20080 PT32737.700S Fri Jul 23 00:37:39 2021 GINC-CIBELES16 PAULAPLA 23-Jul-2021 0 Electronic spectrum imibenconazole_cis CONF14 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2653.8072637 RMSD=9.246e-10 PG=C01 [X(C17H13Cl3N4S1)] 0 -1.5395775541 -0.6122022067 3.5437618435 0 4.1649183712 2.0379323294 -3.5663916064 0 -4.2797559733 3.324666421 1.0098296498 0 1.6640255096 -2.7567859147 0.8701317292 0 -1.801467321 -1.8980129235 -0.5873324377 0 0.288974813 -0.4994620334 1.0958321315 0 -3.0778093205 -1.4651637361 -0.4048037356 0 -2.3827867922 -1.0272447747 -2.5081427779 0 -1.047462594 -2.5267564919 0.4892037422 0 2.9939634791 -1.5165140404 1.1980054975 0 0.2159186486 -1.7404508013 0.8420109421 0 3.2910275046 -0.6299979566 0.0176892429 0 3.8875294016 -1.1553659594 -1.13413503 0 2.9791235384 0.7318622914 0.0515504684 0 -0.8192996502 0.3600902176 1.0818520608 0 4.161327395 -0.3478148876 -2.2342081122 0 3.2486124564 1.5575312236 -1.0386304795 0 -1.4067082069 -1.629076965 -1.846491079 0 -1.7260789004 0.4458197763 2.147245649 0 -0.9836273245 1.2498190673 0.0113744287 0 3.8317311276 1.0031725085 -2.1718936164 0 -2.7821597449 1.3513188816 2.1406464757 0 -2.037888248 2.1514244565 -0.0240095162 0 -2.9300336382 2.1885692142 1.0434869179 0 -3.3812138123 -0.9521972527 -1.58297433 0 -0.8035208907 -3.5514603027 0.20521971 0 -1.7008333983 -2.5644257423 1.3611911805 0 3.8549382925 -2.136502429 1.4568839683 0 2.7021520405 -0.942391925 2.0765451243 0 4.1395625891 -2.209781077 -1.1789053459 0 2.5125679451 1.1536235775 0.9327423581 0 4.6234120905 -0.7613582825 -3.1220356399 0 3.0016569475 2.6113461731 -1.0051476127 0 -0.4235055498 -1.8763756137 -2.216718913 0 -0.2780042573 1.207471442 -0.809230051 0 -3.4743818277 1.3897615814 2.9709459565 0 -2.1629838468 2.8130148578 -0.8714812124 0 -4.3457270383 -0.5101943551 -1.7804397018 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 CONF14 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 2736.4664434555 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 -0.0510164544 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 9.493091 0.000000 5.424788 9.690718 0.000000 4.691547 6.994750 8.504829 0.000000 4.334494 7.743657 5.997435 3.856337 0.000000 3.057560 6.572491 5.958578 2.652775 3.026373 0.000000 4.322600 8.644329 5.136958 5.077277 1.360046 3.810475 0.000000 6.124444 7.306685 5.908786 5.548039 2.187620 4.517245 2.258067 0.000000 3.638409 8.028272 6.705067 2.747760 1.456973 2.502796 2.459377 3.607730 0.000000 5.183951 6.058441 8.739533 1.847839 5.131192 2.891677 6.279973 6.548615 4.225650 0.000000 3.413820 7.021737 6.774560 1.769390 2.477437 1.268785 3.532559 4.299472 1.529340 2.809700 0.000000 5.980656 4.552710 8.598865 2.810164 5.282747 3.192452 6.437242 6.223327 4.758415 1.505757 3.371781 0.000000 7.185488 4.023676 9.558861 3.394938 5.763263 4.283989 7.010267 6.420372 5.373089 2.523444 4.210487 1.399473 0.000000 5.866917 4.025100 7.767385 3.817096 5.493493 3.137449 6.459227 6.196497 5.198416 2.523841 3.791103 1.397531 2.406799 0.000000 2.743201 7.018814 4.557264 3.990820 2.974871 1.402604 3.262294 4.154185 2.955871 4.251601 2.354033 4.359760 5.418620 3.953195 0.000000 8.121278 2.732493 9.760266 4.655812 6.377322 5.109528 7.549854 6.584990 6.268672 3.809027 5.193150 2.430656 1.391857 2.790699 6.025283 0.000000 6.973724 2.731296 7.999705 4.976708 6.135777 4.188867 7.040031 6.368139 6.121433 3.810137 4.859087 2.429587 2.788754 1.393861 4.741120 2.427509 0.000000 5.486940 6.888254 6.399418 4.252196 1.346715 3.578916 2.213122 1.323901 2.527915 5.352340 3.142191 5.151898 5.362910 5.330302 3.588458 5.726690 5.699046 0.000000 1.761945 8.359684 4.012822 4.835340 3.602381 2.461599 3.462945 4.926847 3.470711 5.199097 3.202307 5.555515 6.696555 5.158749 1.401664 7.381636 6.011095 4.511887 0.000000 4.031621 6.318944 4.020742 4.878567 3.306986 2.419824 3.453974 3.672960 3.807219 4.988178 3.327248 4.669735 5.552051 3.996660 1.401622 5.836577 4.371390 3.452348 2.399916 0.000000 8.008065 1.768153 9.017146 5.300014 6.531511 5.048471 7.546989 6.546441 6.583948 4.290326 5.448412 2.784579 2.395693 2.396717 5.712487 1.392007 1.389830 5.871616 7.060797 5.292936 0.000000 2.714435 9.016852 2.723168 6.185410 4.354513 3.734822 3.807795 5.237204 4.558059 6.517410 4.498218 6.731728 7.841710 6.159581 2.440574 8.380837 6.820597 5.164484 1.391143 2.789054 7.903339 0.000000 4.540368 7.143960 2.733366 6.212422 4.095262 3.700748 3.782347 4.048927 4.809335 6.345599 4.579992 6.011272 6.875887 5.214525 2.432440 7.039989 5.415649 4.244057 2.778608 1.387664 6.354866 2.424839 0.000000 4.003631 8.462388 1.764540 6.752183 4.542399 4.194075 3.933084 4.822345 5.107406 6.988938 5.037341 6.906387 7.899564 6.166366 2.792849 8.213643 6.550503 5.024631 2.388507 2.394787 7.580587 1.388025 1.391708 0.000000 5.458081 8.355772 5.081493 5.893107 2.093196 4.566318 1.320331 1.363241 3.495648 6.978194 4.409224 6.869115 7.285421 6.779500 3.922601 7.594690 7.109827 2.103873 4.313753 3.624810 7.496457 4.419322 3.723891 4.119014 0.000000 4.508534 8.375664 7.746788 2.676266 2.087564 3.361760 3.145974 4.028409 1.090950 4.421257 2.173595 5.033432 5.435172 5.716543 4.008611 6.392485 6.638429 2.875571 4.538813 4.808565 6.919603 5.630109 5.839444 6.178405 4.074102 0.000000 2.932711 8.936991 6.438610 3.405939 2.061790 2.879901 2.494630 4.218973 1.090263 4.813093 2.149982 5.519573 6.280279 5.872195 3.067234 7.225316 6.873623 3.354193 3.111285 4.109118 7.471259 4.136408 4.926625 4.919637 3.753807 1.765128 0.000000 5.981584 6.538753 9.808031 2.351410 6.019188 3.940350 7.209686 7.474029 5.012209 1.092099 3.711791 2.158433 2.770753 3.312028 5.312450 4.113081 4.499012 6.233353 6.188113 6.080164 4.798554 7.528844 7.436717 8.056860 7.937582 5.026929 5.573049 0.000000 4.500447 6.547118 8.251831 2.413538 5.319026 2.642236 6.311762 6.847128 4.369150 1.089313 2.888309 2.164082 3.429132 2.642053 3.884134 4.589696 4.031446 5.722279 4.641267 4.759799 4.807328 5.944989 6.037550 6.526227 7.099262 4.753824 4.746473 1.771665 0.000000 7.557015 4.872761 10.310460 3.259762 5.978544 4.788178 7.296859 6.760644 5.457865 2.728135 4.438396 2.155821 1.085042 3.393215 6.025411 2.140340 3.873772 5.616405 7.247154 6.295449 3.376960 8.462334 7.649497 8.617639 7.635893 5.305655 6.378722 2.652125 3.777616 0.000000 5.133756 4.873856 7.131272 4.001905 5.498546 2.775546 6.316597 6.368703 5.139625 2.726122 3.695740 2.150495 3.390270 1.082615 3.428304 3.873280 2.142712 5.552323 4.465661 3.616843 3.376624 5.434359 4.755800 5.541235 6.745367 5.802030 5.635620 3.591881 2.395310 4.291696 0.000000 9.079512 2.871184 10.631760 5.355100 6.999699 6.053622 8.196798 7.038067 6.951007 4.678474 6.008185 3.413265 2.156041 3.873634 6.968029 1.082949 3.407037 6.224331 8.338983 6.730675 2.154785 9.327471 7.902847 9.116369 8.153476 6.950316 7.959049 4.842322 5.545201 2.471395 4.956213 0.000000 7.190734 2.870880 7.588671 5.841470 6.601431 4.631402 7.344267 6.670125 6.710332 4.679014 5.487301 3.411194 3.871631 2.156288 4.901370 3.407647 1.082882 6.174361 6.081001 4.332385 2.153263 6.703449 5.154724 6.289722 7.333060 7.343334 7.382519 5.415880 4.713341 4.956641 2.473779 4.299586 0.000000 6.002240 6.180377 7.234094 3.829041 2.134045 3.657392 3.239978 2.155165 2.852076 4.844475 3.127805 4.510409 4.502984 4.850344 4.004872 4.832959 5.163725 1.079311 5.112091 3.879591 5.138175 5.913366 4.861829 5.782335 3.162875 2.969193 3.860883 5.645184 5.392048 4.691461 5.265029 5.247308 5.774019 0.000000 4.883781 5.294447 4.879089 4.723036 3.466152 2.619990 3.891715 3.508614 4.027711 4.706895 3.414792 4.098546 4.800024 3.402356 2.141786 4.914992 3.551365 3.224266 3.379021 1.083092 4.334572 3.872113 2.145882 3.380588 3.859114 4.894150 4.578469 5.779156 4.672359 5.597247 3.290085 5.766216 3.572874 3.392979 0.000000 2.842436 10.075506 2.870272 6.928961 5.125373 4.609563 4.438869 6.087193 5.233364 7.309531 5.286673 7.653229 8.804948 7.113609 3.417362 9.403024 7.829655 6.049493 2.150830 3.870724 8.943016 1.081687 3.407844 2.156272 5.121683 6.260864 4.623027 8.273201 6.662467 9.388830 6.328792 10.359827 7.696796 6.847435 4.953765 0.000000 5.622732 6.921390 2.877819 6.978674 4.733415 4.566719 4.399717 4.180259 5.622189 7.044267 5.415652 6.510853 7.240562 5.623562 3.411427 7.200332 5.557837 4.610290 3.860986 2.147998 6.395562 3.404827 1.082386 2.155319 4.020837 6.596512 5.840828 8.132305 6.816413 8.065053 5.279165 7.993517 5.170305 5.179366 2.476851 4.302286 0.000000 6.019303 9.061659 4.743007 6.941889 3.134135 5.454678 2.100466 2.156392 4.482896 7.984665 5.403646 7.846505 8.283747 7.651949 4.624478 8.520695 7.905679 3.145488 4.816973 4.196661 8.325523 4.613555 3.936417 4.154765 1.079187 5.073398 4.591859 8.965269 8.045851 8.674709 7.560811 9.072399 8.020545 4.176196 4.521061 5.190832 4.078516 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2157614 0.1091644 0.0954421 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 1124 RedAO= T EigKep= 1.10D-06 NBF= 1124 NBsUse= 1119 1.00D-06 EigRej= 9.47D-07 NBFU= 1119 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1256 1252 1252 1252 1256 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -2653.81113761971 -2653.88966032230 -0.078522702589 -2653.88947781058 0.000182511720 -2653.89024076624 -0.000762955663 -2653.89027507507 -0.000034308833 -2653.89028026775 -0.000005192675 -2653.89028136025 -0.000001092506 -2653.89028138690 -0.000000026642 -2653.89028139709 -0.000000010197 -2653.89028139827 -0.000000001178 -2653.89028139778 0.000000000494 -2653.89028139746 0.000000000314 -2653.89028140 12 2.645857571607e+03 -1.173381187507e+04 3.697656688743e+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. PT28044.900S Fri Jul 23 01:06:57 2021 GINC-CIBELES16 PAULAPLA 23-Jul-2021 0 Single Point imibenconazole_cis CONF14 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2653.8902814 RMSD=5.529e-09 Dipole=1.6497937,-1.6071292,0.7356562 Quadrupole=-2.6488154,8.9454184,-6.296603,-6.0269724,3.1368167,1.4199404 PG=C01 [X(C17H13Cl3N4S1)] 0 -1.5395775541 -0.6122022067 3.5437618435 0 4.1649183712 2.0379323294 -3.5663916064 0 -4.2797559733 3.324666421 1.0098296498 0 1.6640255096 -2.7567859147 0.8701317292 0 -1.801467321 -1.8980129235 -0.5873324377 0 0.288974813 -0.4994620334 1.0958321315 0 -3.0778093205 -1.4651637361 -0.4048037356 0 -2.3827867922 -1.0272447747 -2.5081427779 0 -1.047462594 -2.5267564919 0.4892037422 0 2.9939634791 -1.5165140404 1.1980054975 0 0.2159186486 -1.7404508013 0.8420109421 0 3.2910275046 -0.6299979566 0.0176892429 0 3.8875294016 -1.1553659594 -1.13413503 0 2.9791235384 0.7318622914 0.0515504684 0 -0.8192996502 0.3600902176 1.0818520608 0 4.161327395 -0.3478148876 -2.2342081122 0 3.2486124564 1.5575312236 -1.0386304795 0 -1.4067082069 -1.629076965 -1.846491079 0 -1.7260789004 0.4458197763 2.147245649 0 -0.9836273245 1.2498190673 0.0113744287 0 3.8317311276 1.0031725085 -2.1718936164 0 -2.7821597449 1.3513188816 2.1406464757 0 -2.037888248 2.1514244565 -0.0240095162 0 -2.9300336382 2.1885692142 1.0434869179 0 -3.3812138123 -0.9521972527 -1.58297433 0 -0.8035208907 -3.5514603027 0.20521971 0 -1.7008333983 -2.5644257423 1.3611911805 0 3.8549382925 -2.136502429 1.4568839683 0 2.7021520405 -0.942391925 2.0765451243 0 4.1395625891 -2.209781077 -1.1789053459 0 2.5125679451 1.1536235775 0.9327423581 0 4.6234120905 -0.7613582825 -3.1220356399 0 3.0016569475 2.6113461731 -1.0051476127 0 -0.4235055498 -1.8763756137 -2.216718913 0 -0.2780042573 1.207471442 -0.809230051 0 -3.4743818277 1.3897615814 2.9709459565 0 -2.1629838468 2.8130148578 -0.8714812124 0 -4.3457270383 -0.5101943551 -1.7804397018