Gaussian 16 GINC-FLEROVIO PAULAPLA Optimization triadimefon CONF7 octanol EM64L-G16RevC.01 15-Aug-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 36 36 77 77 544 (5D, 7F) 6-311+G(d,p) 102 102 C1[X(C14H16ClN3O2)] C1[X(C14H16ClN3O2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 277.6216999999998 0 1 AuxInfo=1/0/N:10,11,12,18,19,15,16,17,14,20,13,8,9,7,1,6,5,4,3,2/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.2,17.2,19.1/rA:36ClOO1NN2N2CC3CCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s4;;;s3s7;s2s4s8;s7;s7;s7;s2;s4s6;s13;s13;s5s6;s15;s16;s1s18s19;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2612510/Gau-20397.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2612510/" chk=/home/paulapla/almacen/ADAMA/censo_results/triadimefon/octanol/CONF7/opt-b3 #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 triadimefon CONF7 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 35 16 16 14 14 14 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 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 3 0 0 2 2 2 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 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 (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 1 2 2 3 4 4 4 5 6 6 7 7 7 7 8 9 10 10 10 11 11 11 12 12 12 13 13 14 15 15 16 16 17 18 18 19 19 20 9 13 8 5 9 14 17 14 17 8 10 11 12 9 21 22 23 24 25 26 27 28 29 30 15 16 31 18 32 19 33 34 20 35 20 36 1.7325 1.3886 1.3632 1.203 1.3378 1.448 1.3405 1.3059 1.3086 1.3496 1.5105 1.5356 1.5351 1.5244 1.547 1.0924 1.091 1.0908 1.091 1.0912 1.0909 1.0911 1.0905 1.0909 1.0906 1.3883 1.3914 1.0782 1.3896 1.0814 1.3818 1.0824 1.0787 1.3823 1.0813 1.3877 1.0814 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 5 5 9 4 14 8 8 8 10 10 11 3 3 7 2 2 2 4 4 8 7 7 7 22 22 23 7 7 7 25 25 26 7 7 7 28 28 29 2 2 15 4 4 6 13 13 18 13 13 19 5 5 6 15 15 20 16 16 20 1 1 18 2 4 4 4 5 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 13 9 14 14 17 17 10 11 12 11 12 12 7 9 9 4 8 21 8 21 21 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 15 16 16 6 31 31 18 32 32 19 33 33 6 34 34 20 35 35 20 36 36 18 19 19 120.2759 120.7227 110.0613 129.216 102.526 103.0331 108.4455 108.8501 109.9327 109.9371 109.7513 109.899 124.4818 117.4433 118.0748 111.6524 104.8025 112.6679 109.3239 106.0773 112.3923 111.7508 113.1102 109.1864 108.0526 107.6856 106.8024 111.7976 113.3118 109.0022 108.0034 107.6166 106.8447 112.0567 109.6362 112.0086 107.4662 108.0004 107.4644 124.9103 114.9975 120.0922 109.5561 123.7645 126.6761 119.518 122.6821 117.7984 120.2722 119.7646 119.9632 114.8224 121.809 123.368 120.0737 119.2083 120.7174 119.4901 119.7022 120.8076 119.82 119.6262 120.5537 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 13 9 9 9 14 5 5 5 14 14 14 5 5 9 9 4 4 17 17 14 14 10 10 11 11 12 12 8 8 8 11 11 11 12 12 12 8 8 8 10 10 10 12 12 12 8 8 8 10 10 10 11 11 11 3 3 3 7 7 7 2 2 16 16 2 2 15 15 13 13 32 32 13 13 33 33 15 15 35 35 16 16 36 36 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 9 9 9 13 13 5 5 9 9 9 9 9 9 14 14 14 14 17 17 14 14 17 17 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 4 8 21 15 16 17 17 2 8 21 2 8 21 6 31 6 31 6 34 4 31 5 34 3 9 3 9 3 9 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 2 4 21 2 4 21 18 32 18 32 19 33 19 33 20 35 20 35 20 36 20 36 1 19 1 19 1 18 1 18 72.7138 -169.0466 -46.5415 -2.437 177.6085 -179.9562 0.0898 -130.4765 114.0239 -7.3878 49.4678 -66.0318 172.5565 0.1208 179.4963 -179.8282 -0.4528 -0.2751 179.9915 -0.2671 -179.6198 0.3489 -179.9224 118.9771 -61.1676 -121.4389 58.4164 -1.016 178.8392 -58.3283 63.881 -177.3505 -177.2287 -55.0194 63.7491 61.778 -176.0126 -57.2442 60.4734 -61.8566 179.3195 179.1253 56.7952 -62.0286 -59.9703 177.6997 58.8759 -60.6688 -179.9047 60.8923 -179.8659 60.8983 -58.3048 59.1179 -60.118 -179.321 -49.2057 70.6021 -171.8895 130.9288 -109.2634 8.2449 -179.9636 -0.4174 -0.0113 179.5349 179.9558 -0.0914 -0.001 179.9518 0.074 179.8027 -179.4942 0.2345 -0.0487 179.9623 179.9986 0.0095 179.7246 -0.1251 0.0 -179.8496 -179.738 0.112 0.251 -179.8991 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 564 A 544 A 865 564 1679.7047506511 36 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= 544 RedAO= T EigKep= 1.03D-06 NBF= 544 NBsUse= 543 1.00D-06 EigRej= 5.75D-07 NBFU= 543 Berny optimization. local minimum Step number 34 out of a maximum of 196 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00111 0.00185 0.00284 0.00329 0.00438 0.00507 0.00864 0.01320 0.02197 0.02232 0.02257 0.02257 0.02270 0.02285 0.02300 0.02304 0.02488 0.02552 0.02645 0.03545 0.03926 0.04606 0.04904 0.05110 0.05329 0.05527 0.05565 0.05695 0.05727 0.05772 0.05983 0.06370 0.06995 0.08031 0.08765 0.13861 0.14919 0.15153 0.15745 0.15946 0.15995 0.15997 0.16000 0.16006 0.16023 0.16032 0.16055 0.16084 0.16100 0.16228 0.16527 0.17488 0.18784 0.20426 0.21982 0.22894 0.23050 0.23444 0.23718 0.25005 0.25139 0.25829 0.27021 0.28336 0.29188 0.29877 0.30073 0.30347 0.31276 0.34610 0.34668 0.34687 0.34702 0.34712 0.34736 0.34741 0.34788 0.34881 0.35559 0.35692 0.35796 0.35827 0.35996 0.36183 0.36250 0.38899 0.39601 0.42565 0.43496 0.44327 0.47483 0.47689 0.48006 0.48436 0.48645 0.49256 0.51221 0.56417 0.61763 0.63591 0.67781 1.03923 -2.30277238e-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 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 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 3.33965 2.66407 2.61556 2.28688 2.57358 2.74358 2.54667 2.49389 2.50101 2.57592 2.88216 2.91418 2.92948 2.89919 2.94251 2.05919 2.06420 2.06434 2.06624 2.06601 2.06553 2.06655 2.06349 2.06565 2.06621 2.63341 2.63560 2.03685 2.63747 2.04432 2.62560 2.04713 2.03977 2.62365 2.04597 2.63214 2.04600 2.08197 2.10727 1.91852 2.25554 1.78787 1.80101 1.94582 1.85642 1.90956 1.91383 1.92172 1.91539 2.16389 2.07197 2.04728 1.93475 1.81257 1.96175 1.95520 1.86222 1.93951 1.94325 1.96723 1.89582 1.88969 1.88978 1.87544 1.94146 1.95963 1.89565 1.89417 1.89006 1.88072 1.94559 1.91025 1.93896 1.89034 1.88709 1.89010 2.16681 2.00855 2.10771 1.91533 2.14576 2.22201 2.08183 2.12781 2.07349 2.09359 2.08223 2.10735 2.00195 2.12634 2.15487 2.08773 2.09059 2.10484 2.07888 2.09860 2.10568 2.08390 2.08273 2.11656 1.47013 -2.71027 -0.61223 -0.30723 2.85062 -3.08906 -0.00691 -2.46425 1.80312 -0.32303 0.74951 -1.26630 2.89073 0.01249 3.14098 3.08811 -0.06659 -0.00078 -3.13559 -0.01199 -3.13975 0.00804 -3.14046 2.39465 -0.75602 -1.80298 1.32953 0.26478 -2.88590 -1.06651 1.06105 3.13729 -3.11770 -0.99014 1.08610 1.05633 -3.09930 -1.02306 1.01650 -1.11012 3.09504 3.12278 0.99616 -1.08187 -1.04742 3.10915 1.03112 -1.03077 -3.12160 1.07522 3.10814 1.01731 -1.06906 0.99991 -1.09092 3.10590 -1.59243 0.49649 2.57773 1.55775 -2.63651 -0.55528 -3.13698 -0.00682 -0.01252 3.11764 3.13341 -0.01429 0.00747 -3.14022 0.00794 3.14146 -3.12258 0.01094 0.00215 3.13632 -3.13325 0.00092 3.14152 0.00163 0.00806 -3.13183 3.13659 -0.00670 0.00245 -3.14085 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 -0.00001 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 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 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-0.00003 0.00004 -0.00011 -0.00006 0.00048 -0.00057 -0.00003 -0.00007 -0.00017 -0.00005 -0.00004 -0.00001 0.00006 0.00002 -0.00000 0.00005 -0.00000 -0.00004 0.00003 -0.00004 0.00003 -0.00007 0.00003 0.00006 -0.00001 0.00001 0.00004 -0.00001 -0.00006 -0.00000 -0.00023 -0.00042 -0.00001 0.00045 0.00003 0.00000 -0.00034 0.00081 -0.00023 -0.00000 -0.00012 -0.00009 0.00008 -0.00004 -0.00004 -0.00040 0.00067 -0.00007 0.00009 0.00012 -0.00041 -0.00012 -0.00005 -0.00014 0.00004 0.00010 0.00020 -0.00001 0.00063 0.00003 -0.00023 -0.00014 -0.00031 -0.00008 0.00013 0.00008 -0.00010 -0.00004 -0.00000 -0.00011 0.00014 -0.00002 0.00003 0.00006 -0.00008 0.00004 -0.00013 0.00009 -0.00000 0.00003 -0.00003 -0.00005 0.00003 0.00002 -0.00002 0.00004 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00455 0.00485 0.00473 -0.00450 -0.00474 -0.00054 -0.00005 -0.00570 -0.00634 -0.00596 -0.00627 -0.00691 -0.00653 0.00003 0.00045 0.00053 0.00096 0.00005 -0.00005 0.00000 -0.00045 -0.00004 0.00007 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0.00007 -0.00007 -0.00013 0.00041 0.00011 0.00007 0.00014 -0.00004 -0.00010 -0.00020 0.00001 -0.00064 -0.00002 0.00023 0.00014 0.00031 0.00008 -0.00012 -0.00009 0.00010 0.00004 0.00001 0.00012 -0.00014 0.00002 -0.00002 -0.00007 0.00008 -0.00004 0.00014 -0.00010 0.00001 -0.00004 0.00003 0.00005 -0.00003 -0.00002 0.00002 -0.00004 0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00452 -0.00479 -0.00469 0.00451 0.00474 0.00040 0.00007 0.00610 0.00674 0.00635 0.00647 0.00711 0.00673 -0.00005 -0.00045 -0.00038 -0.00078 -0.00006 0.00004 0.00001 0.00043 0.00004 -0.00007 0.00131 0.00114 0.00100 0.00083 0.00075 0.00058 -0.00043 -0.00035 -0.00047 0.00041 0.00049 0.00037 0.00020 0.00028 0.00016 0.00137 0.00152 0.00153 0.00129 0.00145 0.00146 0.00151 0.00167 0.00168 0.00082 0.00073 0.00086 0.00013 0.00004 0.00017 -0.00003 -0.00012 0.00001 0.00221 0.00227 0.00234 0.00237 0.00243 0.00250 0.00035 0.00032 0.00011 0.00007 -0.00027 -0.00009 -0.00005 0.00013 -0.00005 -0.00016 -0.00002 -0.00013 -0.00006 0.00011 -0.00025 -0.00008 -0.00019 -0.00006 -0.00008 0.00005 0.00025 0.00012 0.00008 -0.00005 -0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00002 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00003 0.00001 -0.00001 0.00002 0.00000 0.00000 0.00002 -0.00005 0.00001 0.00002 -0.00000 0.00000 0.00001 0.00002 -0.00003 0.00003 -0.00003 -0.00001 0.00002 -0.00001 -0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00004 0.00006 0.00004 0.00001 0.00000 -0.00014 0.00002 0.00040 0.00040 0.00040 0.00020 0.00020 0.00020 -0.00002 0.00000 0.00016 0.00018 -0.00001 -0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00012 0.00012 0.00012 0.00012 0.00010 0.00010 -0.00006 -0.00006 -0.00005 -0.00001 -0.00002 -0.00001 -0.00003 -0.00003 -0.00002 0.00010 0.00012 0.00011 0.00011 0.00012 0.00011 0.00012 0.00013 0.00012 0.00002 0.00002 0.00002 -0.00001 -0.00001 -0.00001 -0.00003 -0.00003 -0.00003 0.00002 0.00004 0.00004 0.00002 0.00004 0.00004 0.00000 0.00001 0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00001 0.00001 3.33965 2.66408 2.61556 2.28689 2.57361 2.74357 2.54667 2.49389 2.50101 2.57592 2.88216 2.91418 2.92948 2.89919 2.94249 2.05919 2.06420 2.06434 2.06624 2.06601 2.06553 2.06655 2.06349 2.06565 2.06621 2.63341 2.63560 2.03685 2.63747 2.04432 2.62560 2.04713 2.03977 2.62364 2.04597 2.63214 2.04600 2.08200 2.10728 1.91851 2.25556 1.78787 1.80101 1.94584 1.85636 1.90957 1.91385 1.92172 1.91539 2.16390 2.07200 2.04726 1.93478 1.81254 1.96174 1.95522 1.86220 1.93951 1.94324 1.96725 1.89582 1.88968 1.88979 1.87544 1.94145 1.95963 1.89566 1.89417 1.89007 1.88072 1.94559 1.91025 1.93895 1.89034 1.88709 1.89010 2.16682 2.00854 2.10771 1.91534 2.14575 2.22201 2.08183 2.12782 2.07348 2.09359 2.08222 2.10735 2.00195 2.12634 2.15487 2.08773 2.09059 2.10483 2.07888 2.09860 2.10568 2.08390 2.08273 2.11656 1.47017 -2.71021 -0.61219 -0.30722 2.85062 -3.08920 -0.00689 -2.46385 1.80352 -0.32263 0.74971 -1.26610 2.89093 0.01247 3.14098 3.08827 -0.06640 -0.00079 -3.13560 -0.01197 -3.13976 0.00804 -3.14046 2.39477 -0.75590 -1.80286 1.32965 0.26488 -2.88580 -1.06657 1.06099 3.13724 -3.11771 -0.99016 1.08609 1.05630 -3.09933 -1.02308 1.01660 -1.11000 3.09515 3.12289 0.99628 -1.08175 -1.04730 3.10928 1.03125 -1.03075 -3.12158 1.07524 3.10813 1.01730 -1.06906 0.99988 -1.09095 3.10587 -1.59242 0.49653 2.57777 1.55776 -2.63647 -0.55523 -3.13697 -0.00681 -0.01251 3.11766 3.13341 -0.01429 0.00747 -3.14023 0.00793 3.14146 -3.12259 0.01093 0.00215 3.13632 -3.13325 0.00092 3.14152 0.00162 0.00806 -3.13183 3.13659 -0.00670 0.00246 -3.14084 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000002 0.001251 0.000233 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.079583e-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 1 2 2 3 4 4 4 5 6 6 7 7 7 7 8 9 10 10 10 11 11 11 12 12 12 13 13 14 15 15 16 16 17 18 18 19 19 20 9 13 8 5 9 14 17 14 17 8 10 11 12 9 21 22 23 24 25 26 27 28 29 30 15 16 31 18 32 19 33 34 20 35 20 36 1.7673 1.4098 1.3841 1.2102 1.3619 1.4518 1.3476 1.3197 1.3235 1.3631 1.5252 1.5421 1.5502 1.5342 1.5571 1.0897 1.0923 1.0924 1.0934 1.0933 1.093 1.0936 1.092 1.0931 1.0934 1.3935 1.3947 1.0779 1.3957 1.0818 1.3894 1.0833 1.0794 1.3884 1.0827 1.3929 1.0827 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 5 5 9 4 14 8 8 8 10 10 11 3 3 7 2 2 2 4 4 8 7 7 7 22 22 23 7 7 7 25 25 26 7 7 7 28 28 29 2 2 15 4 4 6 13 13 18 13 13 19 5 5 6 15 15 20 16 16 20 1 1 18 2 4 4 4 5 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 13 9 14 14 17 17 10 11 12 11 12 12 7 9 9 4 8 21 8 21 21 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 15 16 16 6 31 31 18 32 32 19 33 33 6 34 34 20 35 35 20 36 36 18 19 19 119.2883 120.7379 109.9233 129.2331 102.4375 103.1904 111.4873 106.3648 109.4096 109.6543 110.1065 109.7435 123.9819 118.7154 117.3007 110.8531 103.8528 112.3997 112.0245 106.6971 111.1258 111.3403 112.7142 108.6226 108.2713 108.2767 107.4547 111.2374 112.2788 108.6126 108.528 108.2927 107.7572 111.4743 109.4495 111.094 108.3085 108.1223 108.2947 124.149 115.0813 120.7631 109.7404 122.9428 127.3118 119.2802 121.9146 118.8021 119.9538 119.3028 120.7424 114.7033 121.8305 123.465 119.6181 119.782 120.5983 119.1111 120.2411 120.6464 119.3984 119.3316 121.2699 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 13 9 9 9 14 5 5 5 14 14 14 5 5 9 9 4 4 17 17 14 14 10 10 11 11 12 12 8 8 8 11 11 11 12 12 12 8 8 8 10 10 10 12 12 12 8 8 8 10 10 10 11 11 11 3 3 3 7 7 7 2 2 16 16 2 2 15 15 13 13 32 32 13 13 33 33 15 15 35 35 16 16 36 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 9 9 9 13 13 5 5 9 9 9 9 9 9 14 14 14 14 17 17 14 14 17 17 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 4 8 21 15 16 17 17 2 8 21 2 8 21 6 31 6 31 6 34 4 31 5 34 3 9 3 9 3 9 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 2 4 21 2 4 21 18 32 18 32 19 33 19 33 20 35 20 35 20 36 20 36 1 19 1 19 1 18 1 84.2324 -155.2869 -35.0783 -17.6029 163.3284 -176.9901 -0.3959 -141.1912 103.3112 -18.5083 42.9438 -72.5539 165.6267 0.7157 179.9646 176.9359 -3.8151 -0.0447 -179.6561 -0.6869 -179.8945 0.4605 -179.9353 137.2036 -43.3168 -103.3029 76.1767 15.1707 -165.3497 -61.1066 60.7935 179.7533 -178.6308 -56.7307 62.2291 60.5231 -177.5768 -58.617 58.2412 -63.6051 177.3328 178.9221 57.0757 -61.9863 -60.0125 178.1412 59.0791 -59.0587 -178.8546 61.6055 178.0834 58.2875 -61.2524 57.2908 -62.5051 177.955 -91.2398 28.4468 147.693 89.2522 -151.0612 -31.815 -179.7355 -0.3908 -0.7171 178.6276 179.5312 -0.8185 0.4281 -179.9216 0.4547 179.9924 -178.9106 0.6271 0.1231 179.698 -179.522 0.0529 179.9957 0.0932 0.4619 -179.4406 179.7133 -0.3841 0.1402 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0399630698 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 0 277.6216999999998 AuxInfo=1/0/N:10,11,12,18,19,15,16,17,14,20,13,8,9,7,1,6,5,4,3,2/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.2,17.2,19.1/rA:36ClOO1NN2N2CC3CCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s4;;;s3s7;s2s4s8;s7;s7;s7;s2;s4s6;s13;s13;s5s6;s15;s16;s1s18s19;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.857864 0.000000 8.495293 2.664978 0.000000 6.973892 2.347079 2.949122 0.000000 7.220750 3.450380 4.128171 1.337797 0.000000 7.832586 4.163648 4.335195 2.164181 2.237563 0.000000 9.074530 3.570570 2.405463 3.512351 4.112161 5.320276 0.000000 8.106120 2.327889 1.202963 2.443881 3.436327 4.255475 1.510515 0.000000 6.737411 1.388590 2.357054 1.448028 2.421945 3.578230 2.621901 1.547006 0.000000 8.644470 3.719399 3.416666 4.307467 4.838355 6.358362 1.535613 2.471356 3.080584 0.000000 9.476887 4.341446 3.437917 3.455637 3.550525 5.007773 1.535057 2.477173 3.061728 2.514379 0.000000 10.389194 4.696902 2.747049 4.698414 5.382861 6.230779 1.524405 2.485051 3.928915 2.502813 2.504624 0.000000 4.498842 1.363239 4.018770 3.011433 3.814051 4.584085 4.748644 3.631401 2.386493 4.652701 5.355864 5.979698 0.000000 7.366910 2.981038 3.142729 1.340526 2.194775 1.308560 4.389867 3.140062 2.519588 5.373652 4.413360 5.301006 3.614333 0.000000 3.995644 2.439712 4.960364 3.129424 3.433521 4.538381 5.279364 4.351116 2.858929 5.140515 5.531519 6.674227 1.388340 3.893350 0.000000 3.986128 2.323293 4.754105 4.262627 5.149461 5.612690 5.769254 4.611063 3.616612 5.554153 6.575366 6.844467 1.391443 4.616137 2.408480 0.000000 7.712061 4.307115 4.747909 2.062282 1.305940 1.349592 5.111077 4.318266 3.452833 6.017737 4.498872 6.210133 4.616169 2.080926 4.241586 5.832804 0.000000 2.700797 3.681848 6.283737 4.429691 4.585223 5.539046 6.627788 5.721821 4.245855 6.355792 6.861754 8.026023 2.399880 5.049278 1.389574 2.770642 5.235830 0.000000 2.702653 3.605102 6.118628 5.288714 5.976589 6.446127 7.020095 5.918290 4.786431 6.691407 7.723463 8.163475 2.404954 5.622856 2.784113 1.381758 6.588526 2.405591 0.000000 1.732513 4.125891 6.768088 5.349317 5.734117 6.406988 7.383480 6.378710 5.031149 7.033669 7.840350 8.679590 2.766336 5.799023 2.401434 2.392245 6.324978 1.382332 1.387708 0.000000 6.618479 2.071407 3.260842 2.041142 2.440189 4.168473 2.698604 2.207746 1.092406 2.772152 2.861045 4.188075 2.646514 3.330558 2.704890 3.956530 3.689271 4.034836 4.959353 4.983377 0.000000 8.515077 3.644326 3.389400 4.763612 5.502447 6.826624 2.188639 2.720533 3.401619 1.091024 3.478304 2.781658 4.572262 5.712154 5.291854 5.228046 6.649773 6.442389 6.387252 6.915166 3.292748 0.000000 7.825173 3.432943 3.875979 4.029008 4.396981 6.153295 2.205226 2.784952 2.802211 1.090845 2.759558 3.475929 4.104947 5.238910 4.367878 5.090786 5.662211 5.510845 6.097087 6.271198 2.158823 1.765757 0.000000 9.531489 4.803719 4.321249 5.223510 5.599582 7.213762 2.156273 3.419278 4.093370 1.090981 2.770115 2.706506 5.692326 6.308683 6.082881 6.590325 6.777632 7.254729 7.681529 7.970054 3.674623 1.761754 1.751636 0.000000 9.955515 4.707901 3.439238 3.391117 3.444490 4.515822 2.188830 2.745712 3.398608 3.479335 1.091160 2.770315 5.775830 4.081595 5.962633 7.004369 4.113669 7.312665 8.179497 8.306494 3.446593 4.339852 3.777088 3.772987 0.000000 8.744287 4.097697 3.880891 3.059097 2.864267 4.688277 2.207238 2.778890 2.766776 2.775910 1.090914 3.479428 4.889893 4.202504 4.819951 6.197223 3.949582 6.089008 7.224400 7.171103 2.267173 3.781837 2.573486 3.130767 1.765373 0.000000 10.291597 5.302132 4.343404 4.524682 4.497627 6.028543 2.153537 3.422549 4.069971 2.752895 1.091135 2.719261 6.280544 5.494332 6.408205 7.478740 5.436577 7.694378 8.601680 8.689770 3.727780 3.766227 3.083784 2.559629 1.761212 1.752295 0.000000 10.864600 5.058641 2.736567 4.694107 5.367817 5.888529 2.182107 2.762049 4.228250 3.471078 2.764282 1.090523 6.386893 5.065556 7.076124 7.277334 5.991990 8.456669 8.620742 9.137544 4.645953 3.789030 4.345988 3.721026 2.582477 3.790504 3.073771 0.000000 11.128815 5.594522 3.827085 5.532132 6.048065 7.079244 2.152085 3.432005 4.755257 2.740034 2.736083 1.090876 6.815519 6.231873 7.410676 7.711546 6.919713 8.740918 8.992555 9.446373 4.817683 3.132385 3.732635 2.488304 3.104078 3.738832 2.495410 1.758797 0.000000 10.367750 4.702318 2.727679 5.167818 6.033590 6.745851 2.181561 2.763132 4.240349 2.754648 3.471928 1.090585 5.990973 5.684716 6.867371 6.657707 6.865897 8.175529 7.995916 8.666694 4.607515 2.586891 3.787558 3.041647 3.784070 4.348329 3.726375 1.764559 1.758827 0.000000 7.516029 2.945362 2.805183 2.136873 3.223189 2.135503 4.597113 3.191906 2.864196 5.586969 4.925040 5.304608 3.689344 1.078228 4.296560 4.429762 3.137562 5.413175 5.517110 5.933448 3.860212 5.739053 5.585981 6.569152 4.601820 4.886590 6.005634 5.030455 6.324030 5.501886 0.000000 4.822487 2.760297 4.923694 2.664651 2.604834 4.096066 4.916279 4.152361 2.620757 4.886708 4.885498 6.380994 2.172193 3.626256 1.081432 3.405594 3.519099 2.121802 3.864828 3.365318 2.231061 5.258675 4.066013 5.751402 5.286849 4.054438 5.733365 6.740561 7.044996 6.741310 4.271938 0.000000 4.841454 2.522286 4.487787 4.662936 5.727063 5.997028 5.766153 4.572813 3.909993 5.589702 6.771083 6.640595 2.145478 4.880192 3.387207 1.082402 6.382803 3.853038 2.138879 3.375262 4.421384 5.091871 5.320446 6.630037 7.172837 6.560881 7.665593 7.058509 7.547131 6.296736 4.470759 4.303873 0.000000 8.210725 5.322321 5.776271 3.102599 2.086685 2.141626 5.944382 5.299348 4.437180 6.828411 5.125169 7.036815 5.520250 3.121323 4.955228 6.738487 1.078739 5.797691 7.377434 6.958449 4.520390 7.541081 6.420417 7.503045 4.692475 4.503727 5.951391 6.787569 7.659125 7.770179 4.148241 4.142026 7.358629 0.000000 2.854429 4.568205 7.082879 4.927868 4.792494 5.868227 7.222747 6.427592 4.905814 6.944758 7.256474 8.680311 3.376054 5.587204 2.136992 3.851965 5.376887 1.081347 3.388868 2.146447 4.542786 7.152257 6.018665 7.766761 7.697647 6.374692 8.033978 9.100312 9.331693 8.928062 6.096887 2.421632 4.934352 5.751311 0.000000 2.856932 4.458210 6.821122 6.259283 7.012528 7.337939 7.855414 6.737533 5.724887 7.484580 8.663527 8.905699 3.382804 6.492500 3.865510 2.135300 7.579248 3.388691 1.081417 2.152295 5.954486 7.062327 6.952452 8.465433 9.121230 8.220525 9.533697 9.370990 9.748118 8.632997 6.262922 4.946234 2.458192 8.378728 4.287698 0.000000 C14H16ClN3O2 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 0 277.6216999999998 AuxInfo=1/0/N:10,11,12,18,19,15,16,17,14,20,13,8,9,7,1,6,5,4,3,2/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.2,17.2,19.1/rA:36ClOO1NN2N2CC3CCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s4;;;s3s7;s2s4s8;s7;s7;s7;s2;s4s6;s13;s13;s5s6;s15;s16;s1s18s19;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5425847 0.1678152 0.1462907 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 277.6216999999998 AuxInfo=1/0/N:10,11,12,18,19,15,16,17,14,20,13,8,9,7,1,6,5,4,3,2/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.2,17.2,19.1/rA:36ClOO1NN2N2CC3CCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s4;;;s3s7;s2s4s8;s7;s7;s7;s2;s4s6;s13;s13;s5s6;s15;s16;s1s18s19;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.911243 0.000000 8.927585 3.032126 0.000000 7.190382 2.356363 2.761224 0.000000 7.627888 3.539822 3.717711 1.361882 0.000000 8.297703 4.180999 4.064926 2.184618 2.259055 0.000000 8.457488 3.223612 2.419486 3.832357 4.545929 5.800295 0.000000 8.084386 2.337347 1.210167 2.495588 3.419770 4.340434 1.525173 0.000000 6.778924 1.409763 2.387429 1.451840 2.446169 3.601949 2.632349 1.557111 0.000000 7.436250 3.038009 3.582236 4.423841 5.215347 6.541036 1.542117 2.535216 2.991341 0.000000 8.998463 4.198033 3.296537 4.165833 4.414952 6.082750 1.550215 2.462039 3.210164 2.527732 0.000000 9.721929 4.348056 2.765803 4.983852 5.768710 6.711295 1.534185 2.497011 3.929445 2.521601 2.522643 0.000000 4.530693 1.384097 4.399438 3.122177 4.046540 4.772930 4.286224 3.620586 2.410865 3.715445 5.087215 5.515466 0.000000 7.639647 2.947146 3.056307 1.347638 2.218484 1.323477 4.750799 3.257447 2.529609 5.391278 5.280718 5.657757 3.711351 0.000000 4.031878 2.454207 5.179462 3.218923 3.699306 4.697865 5.023402 4.353648 2.880184 4.534718 5.459172 6.416717 1.393542 3.941292 0.000000 4.024832 2.344680 5.280265 4.417018 5.421545 5.921806 5.037478 4.562509 3.631156 4.169023 6.035281 6.072097 1.394700 4.812744 2.423919 0.000000 8.250304 4.381639 4.320948 2.090584 1.319711 1.363116 5.626881 4.340617 3.483293 6.381761 5.574017 6.702987 4.871688 2.105470 4.513874 6.177120 0.000000 2.731242 3.704475 6.553267 4.564509 4.911802 5.816438 6.254836 5.707446 4.265610 5.554231 6.655460 7.643439 2.406739 5.179183 1.395691 2.789627 5.621816 0.000000 2.734039 3.632523 6.630245 5.473469 6.309646 6.839154 6.266036 5.866748 4.803900 5.261907 7.135995 7.355577 2.410548 5.865897 2.801236 1.389408 7.024638 2.423889 0.000000 1.767266 4.144415 7.160981 5.518199 6.082177 6.780958 6.777006 6.332465 5.041483 5.852256 7.390802 8.040409 2.763433 6.006230 2.406421 2.398657 6.773692 1.388374 1.392867 0.000000 6.532790 2.084610 3.223438 2.050441 2.489769 4.199893 2.747364 2.198876 1.089675 2.898684 2.886743 4.235432 2.596577 3.337647 2.671909 3.864992 3.741049 3.967905 4.852936 4.877254 0.000000 7.218799 2.841210 3.670671 4.656182 5.656444 6.665946 2.190274 2.809857 3.248773 1.092328 3.491845 2.784668 3.513060 5.416393 4.593542 3.658593 6.717825 5.554261 4.811595 5.632857 3.433427 0.000000 6.558056 2.739991 4.004380 4.110034 4.775053 6.285176 2.207361 2.827953 2.694910 1.092402 2.776616 3.492652 3.083338 5.200640 3.675645 3.660972 6.002754 4.619610 4.611297 5.007688 2.299519 1.770518 0.000000 8.028757 4.114845 4.454081 5.441450 6.126857 7.569284 2.156515 3.468548 4.026538 1.093407 2.759771 2.728452 4.677109 6.450209 5.419331 5.007584 7.333501 6.323205 5.976822 6.556937 3.794128 1.771393 1.762223 0.000000 9.816826 4.746078 3.173095 4.228746 4.331386 5.873347 2.196883 2.693567 3.591696 3.490373 1.093288 2.779643 5.757275 5.226402 6.086412 6.795417 5.342334 7.351789 7.948059 8.176075 3.419375 4.349206 3.789319 3.765447 0.000000 8.314278 4.000827 3.738013 3.815694 3.856485 5.787424 2.209673 2.753410 2.931567 2.775251 1.093033 3.491737 4.664738 5.074048 4.782458 5.723636 5.108244 5.915383 6.700333 6.767013 2.276070 3.785962 2.576150 3.109036 1.774674 0.000000 9.498541 5.036267 4.228198 5.232493 5.457444 7.174985 2.163611 3.416078 4.192066 2.759659 1.093569 2.732319 5.830775 6.357788 6.215528 6.648439 6.638458 7.312016 7.684489 7.964919 3.783677 3.767541 3.105722 2.539951 1.772482 1.766272 0.000000 10.515851 4.907937 2.638067 5.078872 5.751071 6.567326 2.184641 2.748835 4.281560 3.484629 2.756622 1.091954 6.169657 5.648625 6.995418 6.851936 6.559297 8.293663 8.171206 8.799336 4.649837 3.799986 4.353534 3.728551 2.564706 3.781916 3.058814 0.000000 10.155648 5.146852 3.842018 5.905006 6.605386 7.719680 2.159951 3.446804 4.760634 2.736208 2.769114 1.093095 6.186748 6.675249 7.052462 6.654182 7.617653 8.198316 7.858224 8.542728 4.885274 3.098751 3.740567 2.486725 3.142383 3.766277 2.526094 1.771193 0.000000 9.617577 4.240737 2.837944 5.196337 6.175801 6.825812 2.180977 2.764280 4.144536 2.785252 3.486231 1.093390 5.423199 5.677511 6.502069 5.782170 7.021776 7.694708 7.095490 7.938385 4.643650 2.602216 3.805666 3.101265 3.780351 4.352315 3.749041 1.769350 1.772203 0.000000 7.665347 2.838917 2.999710 2.134879 3.244011 2.154701 4.854199 3.360696 2.861295 5.403742 5.665744 5.579419 3.683176 1.077855 4.228227 4.536641 3.163233 5.417190 5.656863 6.019068 3.842337 5.217447 5.340611 6.481338 5.675359 5.601269 6.702913 5.625266 6.628246 5.392114 0.000000 4.869675 2.751805 4.965019 2.660472 2.802381 4.091562 4.930939 4.172699 2.631811 4.721243 5.113676 6.384277 2.169380 3.535715 1.081808 3.414087 3.660817 2.138487 3.882733 3.379235 2.266304 4.977968 3.864931 5.607449 5.609855 4.337582 5.941458 6.829610 7.051564 6.613276 4.085859 0.000000 4.888546 2.530591 5.100939 4.798791 5.953380 6.290284 4.902642 4.500965 3.909808 4.025244 6.109350 5.698572 2.144211 5.077591 3.397954 1.083296 6.685686 3.872780 2.154711 3.388562 4.320699 3.269001 3.793546 4.830066 6.858457 5.988838 6.674590 6.511753 6.271876 5.236911 4.608755 4.302863 0.000000 8.869996 5.414683 5.270550 3.132314 2.099836 2.155426 6.505827 5.298742 4.469810 7.295245 6.265047 7.582006 5.812768 3.146566 5.287607 7.130271 1.079398 6.274603 7.887196 7.501730 4.582458 7.704700 6.873745 8.199964 5.946606 5.736596 7.293242 7.370034 8.460205 7.974058 4.175915 4.349254 7.698748 0.000000 2.872048 4.595423 7.280563 5.054684 5.127095 6.126312 6.978303 6.431160 4.934752 6.349419 7.183376 8.427943 3.388675 5.694836 2.149713 3.872295 5.766718 1.082681 3.404915 2.151755 4.503093 6.469715 5.353210 7.072435 7.832943 6.332938 7.831009 9.027944 8.964899 8.570103 6.076819 2.454695 4.955448 6.253942 0.000000 2.875752 4.492983 7.403801 6.461767 7.357059 7.781337 6.993506 6.679999 5.745440 5.887174 7.956385 7.958276 3.393850 6.777263 3.883927 2.148938 8.047552 3.404567 1.082694 2.156322 5.840129 5.307084 5.335960 6.511054 8.802998 7.590713 8.435645 8.825950 8.403891 7.596090 6.456783 4.965388 2.488458 8.925441 4.298909 0.000000 C14H16ClN3O2 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 0 277.6216999999998 AuxInfo=1/0/N:10,11,12,18,19,15,16,17,14,20,13,8,9,7,1,6,5,4,3,2/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.2,17.2,19.1/rA:36ClOO1NN2N2CC3CCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s4;;;s3s7;s2s4s8;s7;s7;s7;s2;s4s6;s13;s13;s5s6;s15;s16;s1s18s19;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4480670 0.1833432 0.1455870 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= 560 560 560 560 560 MxSgAt= 36 MxSgA2= 36. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 564 A 544 A 544 865 564 77 77 1663.5727317849 36 36 36 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 -0.0395421291 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 564 A 544 A 544 865 564 77 77 1663.8935950766 36 36 36 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 -0.0395265813 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 564 A 544 A 544 865 564 77 77 1667.6850295738 36 36 36 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 -0.0398270071 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 564 A 544 A 544 865 564 77 77 1664.8745800809 36 36 36 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 -0.0395982060 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 564 A 544 A 544 865 564 77 77 1664.3496283570 36 36 36 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 -0.0394901099 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 564 A 544 A 544 865 564 77 77 1667.7892253186 36 36 36 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 -0.0401257409 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 564 A 544 A 544 865 564 77 77 1664.9310277709 36 36 36 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 -0.0396007977 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 564 A 544 A 544 865 564 77 77 1669.9179383578 36 36 36 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 -0.0403341203 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 564 A 544 A 544 865 564 77 77 1673.3678368828 36 36 36 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 -0.0399527007 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 564 A 544 A 544 865 564 77 77 1668.4062599164 36 36 36 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 -0.0400264605 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 564 A 544 A 544 865 564 77 77 1668.7978806978 36 36 36 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 -0.0401087325 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 564 A 544 A 544 865 564 77 77 1669.8157545575 36 36 36 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 -0.0402564581 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 564 A 544 A 544 865 564 77 77 1669.5092153759 36 36 36 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 -0.0402193886 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 564 A 544 A 544 865 564 77 77 1669.2516887224 36 36 36 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 -0.0402072158 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 564 A 544 A 544 865 564 77 77 1669.0179570277 36 36 36 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 -0.0402159602 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 564 A 544 A 544 865 564 77 77 1669.1299277966 36 36 36 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 -0.0402294263 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 564 A 544 A 544 865 564 77 77 1669.2850582040 36 36 36 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 -0.0402413011 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 564 A 544 A 544 865 564 77 77 1669.3164198269 36 36 36 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 -0.0402536805 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 564 A 544 A 544 865 564 77 77 1669.3598247193 36 36 36 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 -0.0402636956 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 564 A 544 A 544 865 564 77 77 1669.6182165817 36 36 36 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 -0.0403376095 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 564 A 544 A 544 865 564 77 77 1669.3818215473 36 36 36 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 -0.0402746097 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 564 A 544 A 544 865 564 77 77 1669.4012511575 36 36 36 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 -0.0402854374 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 564 A 544 A 544 865 564 77 77 1669.5170251647 36 36 36 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 -0.0403136130 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 564 A 544 A 544 865 564 77 77 1669.4124314757 36 36 36 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 -0.0402839578 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 564 A 544 A 544 865 564 77 77 1669.4579156122 36 36 36 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 -0.0402965725 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 564 A 544 A 544 865 564 77 77 1669.5100875755 36 36 36 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 -0.0403116450 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 564 A 544 A 544 865 564 77 77 1669.4697538925 36 36 36 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 -0.0402994285 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 564 A 544 A 544 865 564 77 77 1669.4781782171 36 36 36 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 -0.0403019585 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 564 A 544 A 544 865 564 77 77 1669.5105160394 36 36 36 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 -0.0403116966 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 564 A 544 A 544 865 564 77 77 1669.4715806270 36 36 36 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 -0.0403011107 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 564 A 544 A 544 865 564 77 77 1669.4696519596 36 36 36 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 -0.0403013112 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 564 A 544 A 544 865 564 77 77 1669.5088529733 36 36 36 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 -0.0403115215 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 564 A 544 A 544 865 564 77 77 1669.4648684595 36 36 36 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 -0.0403011710 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= 544 RedAO= T EigKep= 2.19D-06 NBF= 544 NBsUse= 542 1.00D-06 EigRej= 9.14D-07 NBFU= 542 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= 560 559 560 560 560 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1317.79680709615 -1317.98530039788 -0.188493301738 -1318.26583610750 -0.280535709613 -1318.30037175919 -0.034535651695 -1318.31565786765 -0.015286108460 -1318.31603324430 -0.000375376646 -1318.31607941846 -0.000046174162 -1318.31608380153 -0.000004383071 -1318.31608394830 -0.000000146774 -1318.31608397830 -0.000000029993 -1318.31608398058 -0.000000002281 -1318.31608398107 -0.000000000487 -1318.31608398110 -0.000000000031 -1318.31608398107 0.000000000028 -1318.31608398105 0.000000000015 -1318.31608398 15 1.314208643440e+03 -6.451191593177e+03 2.139004507736e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3680501760 LenX= 3679850315 LenY= 3679531655 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. 9.97157524e-01 -1.30748025e+00 -1.35479712e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 17 8 8 7 7 7 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 1 1 1 0.015101958 0.001432189 0.002452482 -0.002435767 -0.005865269 -0.008871959 -0.003816428 0.000831618 -0.013187683 0.000563155 -0.008400212 -0.005255304 0.000637367 -0.001886890 0.018380670 -0.001365280 0.014282992 -0.006854685 -0.001788339 -0.000733221 0.000412683 0.000287352 -0.001782458 0.007219834 -0.003026807 -0.003022727 0.008950068 0.003095799 -0.004959360 0.003050442 -0.001508629 0.003818702 0.005379343 -0.004968450 -0.002442892 -0.001806929 0.006928374 0.000395973 0.001413170 0.000365531 -0.005931454 -0.015237318 -0.002744761 0.002969686 0.004728951 -0.000986899 -0.002421346 -0.004163563 -0.001055826 0.014686807 0.008884909 0.000935381 0.002468909 0.004271082 0.002526801 -0.002402176 -0.003890459 -0.007623924 -0.000708035 -0.001104916 0.000421121 0.000291385 -0.002412235 0.000303248 -0.000675833 -0.001878964 0.001093387 0.001041313 0.000156146 -0.001826661 -0.000379932 0.000802068 -0.000395180 0.001130429 -0.001587475 0.001285121 0.000127920 -0.000313039 -0.001233359 -0.001469310 0.000671946 0.000373166 0.001908064 -0.000999710 -0.000539959 -0.000600913 0.001858239 0.001516369 -0.000333191 -0.001397196 0.000052559 -0.001721629 0.000751414 -0.000838672 -0.000338591 -0.001001457 -0.001569640 -0.000118192 -0.000287210 -0.000013918 0.000529901 0.000447946 0.000961790 0.000497343 0.000790152 0.001290019 -0.000219603 -0.000371441 0.018380670 0.004673396 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1318.32056734072 -1318.32071490941 -0.000147568682 -1318.32071510966 -0.000000200253 -1318.32071675962 -0.000001649957 -1318.32071684309 -0.000000083470 -1318.32071686317 -0.000000020081 -1318.32071686449 -0.000000001326 -1318.32071686472 -0.000000000231 -1318.32071686481 -0.000000000088 -1318.32071686470 0.000000000112 -1318.32071686 10 1.313624008863e+03 -6.430082829501e+03 2.128715455269e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3680501760 LenX= 3679850315 LenY= 3679531655 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) PT143537.900S Sun Aug 15 14:02:50 2021 -1.24182463e-02 -2.08229866e+00 -8.81367908e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1318.3207169 4.742E-9 4.155E-6 -6.6235316,1.4229737,5.2005579,8.233051,-8.3123133,7.0868811 C01 [X(C14H16Cl1N3O2)] -0.2326816 -1.9608219 1.1018022 0.000002114 0.000006112 -0.000011282 -0.000000684 0.000001838 -0.000001620 -0.000001868 -0.000000218 0.000003564 -0.000009270 -0.000001693 -0.000003262 -0.000001128 0.000002995 0.000004662 -0.000004633 0.000001066 0.000007204 0.000002537 -0.000002846 -0.000000250 -0.000001313 -0.000002415 0.000005263 -0.000004539 -0.000002365 0.000004712 0.000003596 -0.000000023 -0.000000080 0.000002657 -0.000004219 0.000002912 0.000002793 -0.000003965 0.000003522 -0.000000042 0.000001520 -0.000003215 -0.000002859 0.000001527 0.000008713 -0.000002455 0.000002282 -0.000005460 -0.000000581 0.000003713 -0.000004992 -0.000005215 -0.000001973 0.000005548 0.000002856 0.000002423 -0.000005659 0.000000665 0.000005210 -0.000008546 -0.000002315 0.000005726 -0.000008104 0.000002807 -0.000001708 0.000003263 0.000001952 -0.000000077 -0.000002352 0.000005836 -0.000000879 -0.000001356 0.000005634 -0.000002915 -0.000001516 0.000002817 -0.000006250 0.000005741 0.000005554 -0.000003804 -0.000001113 0.000005268 -0.000005786 0.000003161 0.000000526 -0.000003897 0.000005778 0.000003175 -0.000003988 0.000002569 -0.000000335 -0.000001204 0.000002610 -0.000008048 0.000002665 0.000003068 -0.000000053 0.000000063 0.000000153 -0.000001821 0.000004950 -0.000005432 -0.000004498 -0.000001162 0.000007396 0.000001219 0.000002603 -0.000005869 -0.000000351 0.000006696 -0.000009732 277.6216999999998 AuxInfo=1/0/N:10,11,12,18,19,15,16,17,14,20,13,8,9,7,1,6,5,4,3,2/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.2,17.2,19.1/rA:36ClOO1NN2N2CC3CCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s4;;;s3s7;s2s4s8;s7;s7;s7;s2;s4s6;s13;s13;s5s6;s15;s16;s1s18s19;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-FLEROVIO PAULAPLA Optimization triadimefon CONF7 octanol EM64L-G16RevC.01 102 C1[X(C14H16ClN3O2)] 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 0 277.6216999999998 AuxInfo=1/0/N:10,11,12,18,19,15,16,17,14,20,13,8,9,7,1,6,5,4,3,2/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.2,17.2,19.1/rA:36ClOO1NN2N2CC3CCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s4;;;s3s7;s2s4s8;s7;s7;s7;s2;s4s6;s13;s13;s5s6;s15;s16;s1s18s19;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization triadimefon CONF7 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 35 16 16 14 14 14 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 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 3 0 0 2 2 2 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 1 1 1 14.2400000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 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/triadimefon/octanol/CONF7/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 1 2 2 3 4 4 4 5 6 6 7 7 7 7 8 9 10 10 10 11 11 11 12 12 12 13 13 14 15 15 16 16 17 18 18 19 19 20 9 13 8 5 9 14 17 14 17 8 10 11 12 9 21 22 23 24 25 26 27 28 29 30 15 16 31 18 32 19 33 34 20 35 20 36 1.7673 1.4098 1.3841 1.2102 1.3619 1.4518 1.3476 1.3197 1.3235 1.3631 1.5252 1.5421 1.5502 1.5342 1.5571 1.0897 1.0923 1.0924 1.0934 1.0933 1.093 1.0936 1.092 1.0931 1.0934 1.3935 1.3947 1.0779 1.3957 1.0818 1.3894 1.0833 1.0794 1.3884 1.0827 1.3929 1.0827 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 9 5 5 9 4 14 8 8 8 10 10 11 3 3 7 2 2 2 4 4 8 7 7 7 22 22 23 7 7 7 25 25 26 7 7 7 28 28 29 2 2 15 4 4 6 13 13 18 13 13 19 5 5 6 15 15 20 16 16 20 1 1 18 2 4 4 4 5 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 13 9 14 14 17 17 10 11 12 11 12 12 7 9 9 4 8 21 8 21 21 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 15 16 16 6 31 31 18 32 32 19 33 33 6 34 34 20 35 35 20 36 36 18 19 19 119.2883 120.7379 109.9233 129.2331 102.4375 103.1904 111.4873 106.3648 109.4096 109.6543 110.1065 109.7435 123.9819 118.7154 117.3007 110.8531 103.8528 112.3997 112.0245 106.6971 111.1258 111.3403 112.7142 108.6226 108.2713 108.2767 107.4547 111.2374 112.2788 108.6126 108.528 108.2927 107.7572 111.4743 109.4495 111.094 108.3085 108.1223 108.2947 124.149 115.0813 120.7631 109.7404 122.9428 127.3118 119.2802 121.9146 118.8021 119.9538 119.3028 120.7424 114.7033 121.8305 123.465 119.6181 119.782 120.5983 119.1111 120.2411 120.6464 119.3984 119.3316 121.2699 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 13 13 13 9 9 9 14 5 5 5 14 14 14 5 5 9 9 4 4 17 17 14 14 10 10 11 11 12 12 8 8 8 11 11 11 12 12 12 8 8 8 10 10 10 12 12 12 8 8 8 10 10 10 11 11 11 3 3 3 7 7 7 2 2 16 16 2 2 15 15 13 13 32 32 13 13 33 33 15 15 35 35 16 16 36 36 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 9 9 9 13 13 5 5 9 9 9 9 9 9 14 14 14 14 17 17 14 14 17 17 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 4 8 21 15 16 17 17 2 8 21 2 8 21 6 31 6 31 6 34 4 31 5 34 3 9 3 9 3 9 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 2 4 21 2 4 21 18 32 18 32 19 33 19 33 20 35 20 35 20 36 20 36 1 19 1 19 1 18 1 18 84.2324 -155.2869 -35.0783 -17.6029 163.3284 -176.9901 -0.3959 -141.1912 103.3112 -18.5083 42.9438 -72.5539 165.6267 0.7157 179.9646 176.9359 -3.8151 -0.0447 -179.6561 -0.6869 -179.8945 0.4605 -179.9353 137.2036 -43.3168 -103.3029 76.1767 15.1707 -165.3497 -61.1066 60.7935 179.7533 -178.6308 -56.7307 62.2291 60.5231 -177.5768 -58.617 58.2412 -63.6051 177.3328 178.9221 57.0757 -61.9863 -60.0125 178.1412 59.0791 -59.0587 -178.8546 61.6055 178.0834 58.2875 -61.2524 57.2908 -62.5051 177.955 -91.2398 28.4468 147.693 89.2522 -151.0612 -31.815 -179.7355 -0.3908 -0.7171 178.6276 179.5312 -0.8185 0.4281 -179.9216 0.4547 179.9924 -178.9106 0.6271 0.1231 179.698 -179.522 0.0529 179.9957 0.0932 0.4619 -179.4406 179.7133 -0.3841 0.1402 -179.9572 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00127 0.00172 0.00228 0.00350 0.00374 0.00430 0.00662 0.01042 0.01604 0.01732 0.01813 0.02059 0.02352 0.02441 0.02665 0.02725 0.02896 0.02971 0.03161 0.03611 0.03647 0.04111 0.04445 0.04471 0.04518 0.04589 0.04658 0.04703 0.04842 0.05363 0.05813 0.05999 0.07283 0.07809 0.08061 0.10810 0.11006 0.11448 0.11626 0.11758 0.11777 0.12002 0.12443 0.12474 0.13051 0.13159 0.14512 0.14566 0.14623 0.15351 0.15399 0.15584 0.16907 0.17281 0.17507 0.18264 0.18436 0.18661 0.19368 0.20658 0.21766 0.23046 0.24024 0.24864 0.25097 0.26888 0.27653 0.27979 0.29614 0.30178 0.31768 0.33094 0.33215 0.33255 0.33330 0.33402 0.33501 0.33544 0.33665 0.34133 0.34259 0.34358 0.35142 0.35957 0.36020 0.36177 0.36272 0.36920 0.37247 0.37618 0.38319 0.40039 0.40747 0.42050 0.44380 0.46186 0.46898 0.50044 0.50481 0.55513 0.57801 0.82973 Angle between quadratic step and forces= 75.93 degrees. 1 2 0.00025465 0.00000004 0.00000002 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 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 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 3.33965 2.66407 2.61556 2.28688 2.57358 2.74358 2.54667 2.49389 2.50101 2.57592 2.88216 2.91418 2.92948 2.89919 2.94251 2.05919 2.06420 2.06434 2.06624 2.06601 2.06553 2.06655 2.06349 2.06565 2.06621 2.63341 2.63560 2.03685 2.63747 2.04432 2.62560 2.04713 2.03977 2.62365 2.04597 2.63214 2.04600 2.08197 2.10727 1.91852 2.25554 1.78787 1.80101 1.94582 1.85642 1.90956 1.91383 1.92172 1.91539 2.16389 2.07197 2.04728 1.93475 1.81257 1.96175 1.95520 1.86222 1.93951 1.94325 1.96723 1.89582 1.88969 1.88978 1.87544 1.94146 1.95963 1.89565 1.89417 1.89006 1.88072 1.94559 1.91025 1.93896 1.89034 1.88709 1.89010 2.16681 2.00855 2.10771 1.91533 2.14576 2.22201 2.08183 2.12781 2.07349 2.09359 2.08223 2.10735 2.00195 2.12634 2.15487 2.08773 2.09059 2.10484 2.07888 2.09860 2.10568 2.08390 2.08273 2.11656 1.47013 -2.71027 -0.61223 -0.30723 2.85062 -3.08906 -0.00691 -2.46425 1.80312 -0.32303 0.74951 -1.26630 2.89073 0.01249 3.14098 3.08811 -0.06659 -0.00078 -3.13559 -0.01199 -3.13975 0.00804 -3.14046 2.39465 -0.75602 -1.80298 1.32953 0.26478 -2.88590 -1.06651 1.06105 3.13729 -3.11770 -0.99014 1.08610 1.05633 -3.09930 -1.02306 1.01650 -1.11012 3.09504 3.12278 0.99616 -1.08187 -1.04742 3.10915 1.03112 -1.03077 -3.12160 1.07522 3.10814 1.01731 -1.06906 0.99991 -1.09092 3.10590 -1.59243 0.49649 2.57773 1.55775 -2.63651 -0.55528 -3.13698 -0.00682 -0.01252 3.11764 3.13341 -0.01429 0.00747 -3.14022 0.00794 3.14146 -3.12258 0.01094 0.00215 3.13632 -3.13325 0.00092 3.14152 0.00163 0.00806 -3.13183 3.13659 -0.00670 0.00245 -3.14085 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 -0.00001 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 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 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 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 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0.00015 0.00016 -0.00013 -0.00012 -0.00024 0.00004 0.00039 0.00044 0.00038 0.00004 0.00010 0.00003 -0.00004 -0.00000 0.00027 0.00031 -0.00003 -0.00002 0.00002 -0.00002 0.00001 -0.00000 0.00001 0.00004 -0.00001 0.00003 -0.00001 0.00002 -0.00005 -0.00004 -0.00004 0.00001 0.00001 0.00002 -0.00002 -0.00001 -0.00001 0.00015 0.00018 0.00016 0.00013 0.00015 0.00014 0.00015 0.00017 0.00016 0.00002 0.00003 0.00002 0.00001 0.00001 0.00000 -0.00002 -0.00002 -0.00002 0.00019 0.00018 0.00021 0.00015 0.00015 0.00017 0.00002 0.00005 0.00002 0.00004 -0.00002 -0.00002 -0.00002 -0.00001 -0.00000 -0.00000 -0.00003 -0.00003 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 -0.00000 0.00000 0.00002 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00002 0.00000 -0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00002 0.00000 -0.00001 0.00002 0.00000 0.00000 -0.00000 -0.00005 0.00002 0.00001 0.00000 0.00001 0.00003 0.00000 -0.00003 0.00002 -0.00006 -0.00001 0.00003 -0.00002 0.00005 -0.00001 0.00002 0.00000 -0.00001 -0.00000 -0.00001 -0.00001 -0.00002 0.00002 -0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -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 0.00001 0.00015 0.00015 0.00016 -0.00013 -0.00012 -0.00024 0.00004 0.00039 0.00044 0.00038 0.00004 0.00010 0.00003 -0.00004 -0.00000 0.00027 0.00031 -0.00003 -0.00002 0.00002 -0.00002 0.00001 -0.00000 0.00001 0.00004 -0.00001 0.00003 -0.00001 0.00002 -0.00005 -0.00004 -0.00004 0.00001 0.00001 0.00002 -0.00002 -0.00001 -0.00001 0.00015 0.00018 0.00016 0.00013 0.00015 0.00014 0.00015 0.00017 0.00016 0.00002 0.00003 0.00002 0.00001 0.00001 0.00000 -0.00002 -0.00002 -0.00002 0.00019 0.00018 0.00021 0.00015 0.00015 0.00017 0.00002 0.00005 0.00002 0.00004 -0.00002 -0.00002 -0.00002 -0.00001 -0.00000 -0.00000 -0.00003 -0.00003 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 3.33965 2.66409 2.61556 2.28689 2.57360 2.74358 2.54666 2.49389 2.50101 2.57591 2.88214 2.91418 2.92948 2.89918 2.94249 2.05919 2.06420 2.06434 2.06624 2.06601 2.06553 2.06655 2.06349 2.06565 2.06621 2.63341 2.63560 2.03685 2.63748 2.04432 2.62560 2.04713 2.03977 2.62364 2.04597 2.63214 2.04599 2.08199 2.10728 1.91852 2.25556 1.78787 1.80101 1.94582 1.85636 1.90958 1.91384 1.92172 1.91540 2.16392 2.07198 2.04726 1.93477 1.81251 1.96174 1.95523 1.86220 1.93956 1.94324 1.96726 1.89582 1.88968 1.88978 1.87543 1.94145 1.95961 1.89567 1.89417 1.89007 1.88073 1.94559 1.91026 1.93896 1.89034 1.88709 1.89010 2.16680 2.00855 2.10772 1.91534 2.14576 2.22201 2.08183 2.12781 2.07349 2.09359 2.08222 2.10736 2.00195 2.12634 2.15487 2.08773 2.09059 2.10484 2.07888 2.09861 2.10568 2.08389 2.08273 2.11657 1.47028 -2.71012 -0.61207 -0.30735 2.85050 -3.08930 -0.00687 -2.46387 1.80356 -0.32265 0.74955 -1.26621 2.89076 0.01245 3.14098 3.08838 -0.06627 -0.00081 -3.13561 -0.01197 -3.13977 0.00804 -3.14046 2.39466 -0.75598 -1.80299 1.32956 0.26477 -2.88587 -1.06656 1.06100 3.13725 -3.11769 -0.99013 1.08612 1.05631 -3.09931 -1.02307 1.01665 -1.10994 3.09520 3.12290 0.99631 -1.08173 -1.04727 3.10932 1.03128 -1.03075 -3.12158 1.07524 3.10815 1.01732 -1.06905 0.99989 -1.09093 3.10588 -1.59225 0.49667 2.57794 1.55790 -2.63637 -0.55510 -3.13695 -0.00677 -0.01250 3.11768 3.13339 -0.01430 0.00745 -3.14024 0.00793 3.14146 -3.12261 0.01092 0.00215 3.13632 -3.13325 0.00092 3.14151 0.00162 0.00805 -3.13184 3.13660 -0.00670 0.00246 -3.14083 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000002 0.001135 0.000255 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.866608e-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 1 2 2 3 4 4 4 5 6 6 7 7 7 7 8 9 10 10 10 11 11 11 12 12 12 13 13 14 15 15 16 16 17 18 18 19 19 20 9 13 8 5 9 14 17 14 17 8 10 11 12 9 21 22 23 24 25 26 27 28 29 30 15 16 31 18 32 19 33 34 20 35 20 36 1.7673 1.4098 1.3841 1.2102 1.3619 1.4518 1.3476 1.3197 1.3235 1.3631 1.5252 1.5421 1.5502 1.5342 1.5571 1.0897 1.0923 1.0924 1.0934 1.0933 1.093 1.0936 1.092 1.0931 1.0934 1.3935 1.3947 1.0779 1.3957 1.0818 1.3894 1.0833 1.0794 1.3884 1.0827 1.3929 1.0827 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 5 5 9 4 14 8 8 8 10 10 11 3 3 7 2 2 2 4 4 8 7 7 7 22 22 23 7 7 7 25 25 26 7 7 7 28 28 29 2 2 15 4 4 6 13 13 18 13 13 19 5 5 6 15 15 20 16 16 20 1 1 18 2 4 4 4 5 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 13 9 14 14 17 17 10 11 12 11 12 12 7 9 9 4 8 21 8 21 21 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 15 16 16 6 31 31 18 32 32 19 33 33 6 34 34 20 35 35 20 36 36 18 19 19 119.2883 120.7379 109.9233 129.2331 102.4375 103.1904 111.4873 106.3648 109.4096 109.6543 110.1065 109.7435 123.9819 118.7154 117.3007 110.8531 103.8528 112.3997 112.0245 106.6971 111.1258 111.3403 112.7142 108.6226 108.2713 108.2767 107.4547 111.2374 112.2788 108.6126 108.528 108.2927 107.7572 111.4743 109.4495 111.094 108.3085 108.1223 108.2947 124.149 115.0813 120.7631 109.7404 122.9428 127.3118 119.2802 121.9146 118.8021 119.9538 119.3028 120.7424 114.7033 121.8305 123.465 119.6181 119.782 120.5983 119.1111 120.2411 120.6464 119.3984 119.3316 121.2699 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 13 9 9 9 14 5 5 5 14 14 14 5 5 9 9 4 4 17 17 14 14 10 10 11 11 12 12 8 8 8 11 11 11 12 12 12 8 8 8 10 10 10 12 12 12 8 8 8 10 10 10 11 11 11 3 3 3 7 7 7 2 2 16 16 2 2 15 15 13 13 32 32 13 13 33 33 15 15 35 35 16 16 36 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 9 9 9 13 13 5 5 9 9 9 9 9 9 14 14 14 14 17 17 14 14 17 17 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 4 8 21 15 16 17 17 2 8 21 2 8 21 6 31 6 31 6 34 4 31 5 34 3 9 3 9 3 9 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 2 4 21 2 4 21 18 32 18 32 19 33 19 33 20 35 20 35 20 36 20 36 1 19 1 19 1 18 1 84.2324 -155.2869 -35.0783 -17.6029 163.3284 -176.9901 -0.3959 -141.1912 103.3112 -18.5083 42.9438 -72.5539 165.6267 0.7157 179.9646 176.9359 -3.8151 -0.0447 -179.6561 -0.6869 -179.8945 0.4605 -179.9353 137.2036 -43.3168 -103.3029 76.1767 15.1707 -165.3497 -61.1066 60.7935 179.7533 -178.6308 -56.7307 62.2291 60.5231 -177.5768 -58.617 58.2412 -63.6051 177.3328 178.9221 57.0757 -61.9863 -60.0125 178.1412 59.0791 -59.0587 -178.8546 61.6055 178.0834 58.2875 -61.2524 57.2908 -62.5051 177.955 -91.2398 28.4468 147.693 89.2522 -151.0612 -31.815 -179.7355 -0.3908 -0.7171 178.6276 179.5312 -0.8185 0.4281 -179.9216 0.4547 179.9924 -178.9106 0.6271 0.1231 179.698 -179.522 0.0529 179.9957 0.0932 0.4619 -179.4406 179.7133 -0.3841 0.1402 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 564 A 544 A 544 865 564 77 77 1669.4648684595 36 36 36 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 -0.0403011710 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 5.911243 0.000000 8.927585 3.032126 0.000000 7.190382 2.356363 2.761224 0.000000 7.627888 3.539822 3.717711 1.361882 0.000000 8.297703 4.180999 4.064926 2.184618 2.259055 0.000000 8.457488 3.223612 2.419486 3.832357 4.545929 5.800295 0.000000 8.084386 2.337347 1.210167 2.495588 3.419770 4.340434 1.525173 0.000000 6.778924 1.409763 2.387429 1.451840 2.446169 3.601949 2.632349 1.557111 0.000000 7.436250 3.038009 3.582236 4.423841 5.215347 6.541036 1.542117 2.535216 2.991341 0.000000 8.998463 4.198033 3.296537 4.165833 4.414952 6.082750 1.550215 2.462039 3.210164 2.527732 0.000000 9.721929 4.348056 2.765803 4.983852 5.768710 6.711295 1.534185 2.497011 3.929445 2.521601 2.522643 0.000000 4.530693 1.384097 4.399438 3.122177 4.046540 4.772930 4.286224 3.620586 2.410865 3.715445 5.087215 5.515466 0.000000 7.639647 2.947146 3.056307 1.347638 2.218484 1.323477 4.750799 3.257447 2.529609 5.391278 5.280718 5.657757 3.711351 0.000000 4.031878 2.454207 5.179462 3.218923 3.699306 4.697865 5.023402 4.353648 2.880184 4.534718 5.459172 6.416717 1.393542 3.941292 0.000000 4.024832 2.344680 5.280265 4.417018 5.421545 5.921806 5.037478 4.562509 3.631156 4.169023 6.035281 6.072097 1.394700 4.812744 2.423919 0.000000 8.250304 4.381639 4.320948 2.090584 1.319711 1.363116 5.626881 4.340617 3.483293 6.381761 5.574017 6.702987 4.871688 2.105470 4.513874 6.177120 0.000000 2.731242 3.704475 6.553267 4.564509 4.911802 5.816438 6.254836 5.707446 4.265610 5.554231 6.655460 7.643439 2.406739 5.179183 1.395691 2.789627 5.621816 0.000000 2.734039 3.632523 6.630245 5.473469 6.309646 6.839154 6.266036 5.866748 4.803900 5.261907 7.135995 7.355577 2.410548 5.865897 2.801236 1.389408 7.024638 2.423889 0.000000 1.767266 4.144415 7.160981 5.518199 6.082177 6.780958 6.777006 6.332465 5.041483 5.852256 7.390802 8.040409 2.763433 6.006230 2.406421 2.398657 6.773692 1.388374 1.392867 0.000000 6.532790 2.084610 3.223438 2.050441 2.489769 4.199893 2.747364 2.198876 1.089675 2.898684 2.886743 4.235432 2.596577 3.337647 2.671909 3.864992 3.741049 3.967905 4.852936 4.877254 0.000000 7.218799 2.841210 3.670671 4.656182 5.656444 6.665946 2.190274 2.809857 3.248773 1.092328 3.491845 2.784668 3.513060 5.416393 4.593542 3.658593 6.717825 5.554261 4.811595 5.632857 3.433427 0.000000 6.558056 2.739991 4.004380 4.110034 4.775053 6.285176 2.207361 2.827953 2.694910 1.092402 2.776616 3.492652 3.083338 5.200640 3.675645 3.660972 6.002754 4.619610 4.611297 5.007688 2.299519 1.770518 0.000000 8.028757 4.114845 4.454081 5.441450 6.126857 7.569284 2.156515 3.468548 4.026538 1.093407 2.759771 2.728452 4.677109 6.450209 5.419331 5.007584 7.333501 6.323205 5.976822 6.556937 3.794128 1.771393 1.762223 0.000000 9.816826 4.746078 3.173095 4.228746 4.331386 5.873347 2.196883 2.693567 3.591696 3.490373 1.093288 2.779643 5.757275 5.226402 6.086412 6.795417 5.342334 7.351789 7.948059 8.176075 3.419375 4.349206 3.789319 3.765447 0.000000 8.314278 4.000827 3.738013 3.815694 3.856485 5.787424 2.209673 2.753410 2.931567 2.775251 1.093033 3.491737 4.664738 5.074048 4.782458 5.723636 5.108244 5.915383 6.700333 6.767013 2.276070 3.785962 2.576150 3.109036 1.774674 0.000000 9.498541 5.036267 4.228198 5.232493 5.457444 7.174985 2.163611 3.416078 4.192066 2.759659 1.093569 2.732319 5.830775 6.357788 6.215528 6.648439 6.638458 7.312016 7.684489 7.964919 3.783677 3.767541 3.105722 2.539951 1.772482 1.766272 0.000000 10.515851 4.907937 2.638067 5.078872 5.751071 6.567326 2.184641 2.748835 4.281560 3.484629 2.756622 1.091954 6.169657 5.648625 6.995418 6.851936 6.559297 8.293663 8.171206 8.799336 4.649837 3.799986 4.353534 3.728551 2.564706 3.781916 3.058814 0.000000 10.155648 5.146852 3.842018 5.905006 6.605386 7.719680 2.159951 3.446804 4.760634 2.736208 2.769114 1.093095 6.186748 6.675249 7.052462 6.654182 7.617653 8.198316 7.858224 8.542728 4.885274 3.098751 3.740567 2.486725 3.142383 3.766277 2.526094 1.771193 0.000000 9.617577 4.240737 2.837944 5.196337 6.175801 6.825812 2.180977 2.764280 4.144536 2.785252 3.486231 1.093390 5.423199 5.677511 6.502069 5.782170 7.021776 7.694708 7.095490 7.938385 4.643650 2.602216 3.805666 3.101265 3.780351 4.352315 3.749041 1.769350 1.772203 0.000000 7.665347 2.838917 2.999710 2.134879 3.244011 2.154701 4.854199 3.360696 2.861295 5.403742 5.665744 5.579419 3.683176 1.077855 4.228227 4.536641 3.163233 5.417190 5.656863 6.019068 3.842337 5.217447 5.340611 6.481338 5.675359 5.601269 6.702913 5.625266 6.628246 5.392114 0.000000 4.869675 2.751805 4.965019 2.660472 2.802381 4.091562 4.930939 4.172699 2.631811 4.721243 5.113676 6.384277 2.169380 3.535715 1.081808 3.414087 3.660817 2.138487 3.882733 3.379235 2.266304 4.977968 3.864931 5.607449 5.609855 4.337582 5.941458 6.829610 7.051564 6.613276 4.085859 0.000000 4.888546 2.530591 5.100939 4.798791 5.953380 6.290284 4.902642 4.500965 3.909808 4.025244 6.109350 5.698572 2.144211 5.077591 3.397954 1.083296 6.685686 3.872780 2.154711 3.388562 4.320699 3.269001 3.793546 4.830066 6.858457 5.988838 6.674590 6.511753 6.271876 5.236911 4.608755 4.302863 0.000000 8.869996 5.414683 5.270550 3.132314 2.099836 2.155426 6.505827 5.298742 4.469810 7.295245 6.265047 7.582006 5.812768 3.146566 5.287607 7.130271 1.079398 6.274603 7.887196 7.501730 4.582458 7.704700 6.873745 8.199964 5.946606 5.736596 7.293242 7.370034 8.460205 7.974058 4.175915 4.349254 7.698748 0.000000 2.872048 4.595423 7.280563 5.054684 5.127095 6.126312 6.978303 6.431160 4.934752 6.349419 7.183376 8.427943 3.388675 5.694836 2.149713 3.872295 5.766718 1.082681 3.404915 2.151755 4.503093 6.469715 5.353210 7.072435 7.832943 6.332938 7.831009 9.027944 8.964899 8.570103 6.076819 2.454695 4.955448 6.253942 0.000000 2.875752 4.492983 7.403801 6.461767 7.357059 7.781337 6.993506 6.679999 5.745440 5.887174 7.956385 7.958276 3.393850 6.777263 3.883927 2.148938 8.047552 3.404567 1.082694 2.156322 5.840129 5.307084 5.335960 6.511054 8.802998 7.590713 8.435645 8.825950 8.403891 7.596090 6.456783 4.965388 2.488458 8.925441 4.298909 0.000000 C14H16ClN3O2 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 0 277.6216999999998 AuxInfo=1/0/N:10,11,12,18,19,15,16,17,14,20,13,8,9,7,1,6,5,4,3,2/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.2,17.2,19.1/rA:36ClOO1NN2N2CC3CCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s4;;;s3s7;s2s4s8;s7;s7;s7;s2;s4s6;s13;s13;s5s6;s15;s16;s1s18s19;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4480670 0.1833432 0.1455870 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= 544 RedAO= T EigKep= 2.19D-06 NBF= 544 NBsUse= 542 1.00D-06 EigRej= 9.14D-07 NBFU= 542 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= 559 559 559 559 559 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1318.32071686479 -1318.32071686 1 1.313624007762e+03 -6.430082832231e+03 2.128715459100e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3680501760 LenX= 3679850315 LenY= 3679531655 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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. 11128 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 3680501760 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= 810000000 NMat= 108 IRICut= 270 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 3.58D-14 1.00D-09 XBig12= 2.07D+02 7.07D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 3.58D-14 1.00D-09 XBig12= 3.87D+01 1.30D+00. 108 vectors produced by pass 2 Test12= 3.58D-14 1.00D-09 XBig12= 3.38D-01 5.57D-02. 108 vectors produced by pass 3 Test12= 3.58D-14 1.00D-09 XBig12= 1.64D-03 4.05D-03. 108 vectors produced by pass 4 Test12= 3.58D-14 1.00D-09 XBig12= 4.44D-06 2.59D-04. 97 vectors produced by pass 5 Test12= 3.58D-14 1.00D-09 XBig12= 7.10D-09 1.07D-05. 41 vectors produced by pass 6 Test12= 3.58D-14 1.00D-09 XBig12= 9.72D-12 3.13D-07. 3 vectors produced by pass 7 Test12= 3.58D-14 1.00D-09 XBig12= 1.17D-14 1.32D-08. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 681 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 267.92 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 301.737 13.266 259.084 10.425 -20.325 242.940 319.084 16.963 282.873 15.443 -25.040 289.324 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT43533.500S Sun Aug 15 14:48:17 2021 -1.24175560e-02 -2.08229882e+00 -8.81368061e-01 3.01737001e+02 1.32664819e+01 2.59083755e+02 1.04248987e+01 -2.03250373e+01 2.42940393e+02 -7.4758 -1.4070 -0.0009 0.0003 0.0015 9.0627 23.5846 34.4434 38.6882 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.3748 34.1921 38.5795 50.3459 53.9821 70.5814 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0.000005739 0.000005556 -0.000003803 -0.000001112 0.000005267 -0.000005789 0.000003164 0.000000527 -0.000003898 0.000005779 0.000003176 -0.000003990 0.000002570 -0.000000334 -0.000001205 0.000002608 -0.000008047 0.000002662 0.000003051 -0.000000049 0.000000058 0.000000150 -0.000001816 0.000004954 -0.000005426 -0.000004499 -0.000001155 0.000007394 0.000001221 0.000002600 -0.000005871 -0.000000346 0.000006695 -0.000009731 277.6216999999998 AuxInfo=1/0/N:10,11,12,18,19,15,16,17,14,20,13,8,9,7,1,6,5,4,3,2/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.2,17.2,19.1/rA:36ClOO1NN2N2CC3CCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s4;;;s3s7;s2s4s8;s7;s7;s7;s2;s4s6;s13;s13;s5s6;s15;s16;s1s18s19;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 15-Aug-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 102 C1[X(C14H16ClN3O2)] 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 0 277.6216999999998 AuxInfo=1/0/N:10,11,12,18,19,15,16,17,14,20,13,8,9,7,1,6,5,4,3,2/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.2,17.2,19.1/rA:36ClOO1NN2N2CC3CCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s4;;;s3s7;s2s4s8;s7;s7;s7;s2;s4s6;s13;s13;s5s6;s15;s16;s1s18s19;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/triadimefon/octanol/CONF7/opt #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 triadimefon CONF7 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 35 16 16 14 14 14 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 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 3 0 0 2 2 2 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 1 1 1 14.2400000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 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 564 A 544 A 544 865 564 77 77 1669.4648684595 36 36 36 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 -0.0403011710 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.911243 0.000000 8.927585 3.032126 0.000000 7.190382 2.356363 2.761224 0.000000 7.627888 3.539822 3.717711 1.361882 0.000000 8.297703 4.180999 4.064926 2.184618 2.259055 0.000000 8.457488 3.223612 2.419486 3.832357 4.545929 5.800295 0.000000 8.084386 2.337347 1.210167 2.495588 3.419770 4.340434 1.525173 0.000000 6.778924 1.409763 2.387429 1.451840 2.446169 3.601949 2.632349 1.557111 0.000000 7.436250 3.038009 3.582236 4.423841 5.215347 6.541036 1.542117 2.535216 2.991341 0.000000 8.998463 4.198033 3.296537 4.165833 4.414952 6.082750 1.550215 2.462039 3.210164 2.527732 0.000000 9.721929 4.348056 2.765803 4.983852 5.768710 6.711295 1.534185 2.497011 3.929445 2.521601 2.522643 0.000000 4.530693 1.384097 4.399438 3.122177 4.046540 4.772930 4.286224 3.620586 2.410865 3.715445 5.087215 5.515466 0.000000 7.639647 2.947146 3.056307 1.347638 2.218484 1.323477 4.750799 3.257447 2.529609 5.391278 5.280718 5.657757 3.711351 0.000000 4.031878 2.454207 5.179462 3.218923 3.699306 4.697865 5.023402 4.353648 2.880184 4.534718 5.459172 6.416717 1.393542 3.941292 0.000000 4.024832 2.344680 5.280265 4.417018 5.421545 5.921806 5.037478 4.562509 3.631156 4.169023 6.035281 6.072097 1.394700 4.812744 2.423919 0.000000 8.250304 4.381639 4.320948 2.090584 1.319711 1.363116 5.626881 4.340617 3.483293 6.381761 5.574017 6.702987 4.871688 2.105470 4.513874 6.177120 0.000000 2.731242 3.704475 6.553267 4.564509 4.911802 5.816438 6.254836 5.707446 4.265610 5.554231 6.655460 7.643439 2.406739 5.179183 1.395691 2.789627 5.621816 0.000000 2.734039 3.632523 6.630245 5.473469 6.309646 6.839154 6.266036 5.866748 4.803900 5.261907 7.135995 7.355577 2.410548 5.865897 2.801236 1.389408 7.024638 2.423889 0.000000 1.767266 4.144415 7.160981 5.518199 6.082177 6.780958 6.777006 6.332465 5.041483 5.852256 7.390802 8.040409 2.763433 6.006230 2.406421 2.398657 6.773692 1.388374 1.392867 0.000000 6.532790 2.084610 3.223438 2.050441 2.489769 4.199893 2.747364 2.198876 1.089675 2.898684 2.886743 4.235432 2.596577 3.337647 2.671909 3.864992 3.741049 3.967905 4.852936 4.877254 0.000000 7.218799 2.841210 3.670671 4.656182 5.656444 6.665946 2.190274 2.809857 3.248773 1.092328 3.491845 2.784668 3.513060 5.416393 4.593542 3.658593 6.717825 5.554261 4.811595 5.632857 3.433427 0.000000 6.558056 2.739991 4.004380 4.110034 4.775053 6.285176 2.207361 2.827953 2.694910 1.092402 2.776616 3.492652 3.083338 5.200640 3.675645 3.660972 6.002754 4.619610 4.611297 5.007688 2.299519 1.770518 0.000000 8.028757 4.114845 4.454081 5.441450 6.126857 7.569284 2.156515 3.468548 4.026538 1.093407 2.759771 2.728452 4.677109 6.450209 5.419331 5.007584 7.333501 6.323205 5.976822 6.556937 3.794128 1.771393 1.762223 0.000000 9.816826 4.746078 3.173095 4.228746 4.331386 5.873347 2.196883 2.693567 3.591696 3.490373 1.093288 2.779643 5.757275 5.226402 6.086412 6.795417 5.342334 7.351789 7.948059 8.176075 3.419375 4.349206 3.789319 3.765447 0.000000 8.314278 4.000827 3.738013 3.815694 3.856485 5.787424 2.209673 2.753410 2.931567 2.775251 1.093033 3.491737 4.664738 5.074048 4.782458 5.723636 5.108244 5.915383 6.700333 6.767013 2.276070 3.785962 2.576150 3.109036 1.774674 0.000000 9.498541 5.036267 4.228198 5.232493 5.457444 7.174985 2.163611 3.416078 4.192066 2.759659 1.093569 2.732319 5.830775 6.357788 6.215528 6.648439 6.638458 7.312016 7.684489 7.964919 3.783677 3.767541 3.105722 2.539951 1.772482 1.766272 0.000000 10.515851 4.907937 2.638067 5.078872 5.751071 6.567326 2.184641 2.748835 4.281560 3.484629 2.756622 1.091954 6.169657 5.648625 6.995418 6.851936 6.559297 8.293663 8.171206 8.799336 4.649837 3.799986 4.353534 3.728551 2.564706 3.781916 3.058814 0.000000 10.155648 5.146852 3.842018 5.905006 6.605386 7.719680 2.159951 3.446804 4.760634 2.736208 2.769114 1.093095 6.186748 6.675249 7.052462 6.654182 7.617653 8.198316 7.858224 8.542728 4.885274 3.098751 3.740567 2.486725 3.142383 3.766277 2.526094 1.771193 0.000000 9.617577 4.240737 2.837944 5.196337 6.175801 6.825812 2.180977 2.764280 4.144536 2.785252 3.486231 1.093390 5.423199 5.677511 6.502069 5.782170 7.021776 7.694708 7.095490 7.938385 4.643650 2.602216 3.805666 3.101265 3.780351 4.352315 3.749041 1.769350 1.772203 0.000000 7.665347 2.838917 2.999710 2.134879 3.244011 2.154701 4.854199 3.360696 2.861295 5.403742 5.665744 5.579419 3.683176 1.077855 4.228227 4.536641 3.163233 5.417190 5.656863 6.019068 3.842337 5.217447 5.340611 6.481338 5.675359 5.601269 6.702913 5.625266 6.628246 5.392114 0.000000 4.869675 2.751805 4.965019 2.660472 2.802381 4.091562 4.930939 4.172699 2.631811 4.721243 5.113676 6.384277 2.169380 3.535715 1.081808 3.414087 3.660817 2.138487 3.882733 3.379235 2.266304 4.977968 3.864931 5.607449 5.609855 4.337582 5.941458 6.829610 7.051564 6.613276 4.085859 0.000000 4.888546 2.530591 5.100939 4.798791 5.953380 6.290284 4.902642 4.500965 3.909808 4.025244 6.109350 5.698572 2.144211 5.077591 3.397954 1.083296 6.685686 3.872780 2.154711 3.388562 4.320699 3.269001 3.793546 4.830066 6.858457 5.988838 6.674590 6.511753 6.271876 5.236911 4.608755 4.302863 0.000000 8.869996 5.414683 5.270550 3.132314 2.099836 2.155426 6.505827 5.298742 4.469810 7.295245 6.265047 7.582006 5.812768 3.146566 5.287607 7.130271 1.079398 6.274603 7.887196 7.501730 4.582458 7.704700 6.873745 8.199964 5.946606 5.736596 7.293242 7.370034 8.460205 7.974058 4.175915 4.349254 7.698748 0.000000 2.872048 4.595423 7.280563 5.054684 5.127095 6.126312 6.978303 6.431160 4.934752 6.349419 7.183376 8.427943 3.388675 5.694836 2.149713 3.872295 5.766718 1.082681 3.404915 2.151755 4.503093 6.469715 5.353210 7.072435 7.832943 6.332938 7.831009 9.027944 8.964899 8.570103 6.076819 2.454695 4.955448 6.253942 0.000000 2.875752 4.492983 7.403801 6.461767 7.357059 7.781337 6.993506 6.679999 5.745440 5.887174 7.956385 7.958276 3.393850 6.777263 3.883927 2.148938 8.047552 3.404567 1.082694 2.156322 5.840129 5.307084 5.335960 6.511054 8.802998 7.590713 8.435645 8.825950 8.403891 7.596090 6.456783 4.965388 2.488458 8.925441 4.298909 0.000000 C14H16ClN3O2 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 0 277.6216999999998 AuxInfo=1/0/N:10,11,12,18,19,15,16,17,14,20,13,8,9,7,1,6,5,4,3,2/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.2,17.2,19.1/rA:36ClOO1NN2N2CC3CCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s4;;;s3s7;s2s4s8;s7;s7;s7;s2;s4s6;s13;s13;s5s6;s15;s16;s1s18s19;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4480670 0.1833432 0.1455870 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= 544 RedAO= T EigKep= 2.19D-06 NBF= 544 NBsUse= 542 1.00D-06 EigRej= 9.14D-07 NBFU= 542 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= 560 559 560 560 560 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1318.32071686469 -1318.32071686 1 1.313624010504e+03 -6.430082834525e+03 2.128715458653e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3680501760 LenX= 3679850315 LenY= 3679531655 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. PT467.400S Sun Aug 15 14:48:50 2021 GINC-FLEROVIO PAULAPLA 15-Aug-2021 0 Wavefunction triadimefon CONF7 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1318.3207169 RMSD=4.786e-09 Dipole=-0.2326808,-1.9608218,1.1018022 Quadrupole=-6.6235362,1.42298,5.2005561,8.2330514,-8.3123154,7.0868774 PG=C01 [X(C14H16Cl1N3O2)] 0 5.2765621711 -0.961085628 0.631453659 0 -0.4471864566 -0.3500865692 -0.713229379 0 -3.4036315245 0.197921605 -1.1042625794 0 -1.3404533888 1.7492695622 -0.1239706961 0 -1.4438787506 2.6370079418 0.9036222995 0 -1.3621515992 3.7129528111 -1.0810670552 0 -3.1594194253 -1.5573137675 0.5429838168 0 -2.7352232483 -0.3170909744 -0.2367968025 0 -1.3611318567 0.3192420953 0.1258974084 0 -1.9883142832 -2.5463009295 0.7119245557 0 -3.6264596765 -1.0595726984 1.9348508886 0 -4.3264483562 -2.2406315448 -0.1814774944 0 0.8821232253 -0.4331335201 -0.3367144025 0 -1.3024119467 2.4088356411 -1.2985573552 0 1.4744226196 0.3804637708 0.6272360963 0 1.6290378624 -1.3974232029 -1.0130671376 0 -1.4533639818 3.798062946 0.2763278698 0 2.827710523 0.212366034 0.9244011969 0 2.9776869836 -1.5606225861 -0.7215800107 0 3.5633677533 -0.7532721567 0.2506549104 0 -1.1316899655 0.1826657848 1.1823514963 0 -1.6211498095 -2.8965855136 -0.2553761859 0 -1.1482820643 -2.1154306026 1.2615050457 0 -2.3414743533 -3.4121299291 1.2786317754 0 -4.4453076042 -0.3408657371 1.8441525039 0 -2.8163307156 -0.5934100761 2.5015124475 0 -3.9850675125 -1.9176820218 2.5101265373 0 -5.1817494444 -1.5694668932 -0.2832664958 0 -4.6443666123 -3.1181332896 0.3875354802 0 -4.030730308 -2.5687883889 -1.1816599025 0 -1.2214971531 1.9081069297 -2.2496069709 0 0.9180988066 1.1487303471 1.1474088503 0 1.1448575093 -2.0161973257 -1.7588678108 0 -1.5218305919 4.7333428995 0.8108022528 0 3.2961770134 0.8401176858 1.6718399425 0 3.56076013 -2.3110640347 -1.2403189383 Gaussian 16 15-Aug-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 102 C1[X(C14H16ClN3O2)] 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 0 277.6216999999998 AuxInfo=1/0/N:10,11,12,18,19,15,16,17,14,20,13,8,9,7,1,6,5,4,3,2/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.2,17.2,19.1/rA:36ClOO1NN2N2CC3CCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s4;;;s3s7;s2s4s8;s7;s7;s7;s2;s4s6;s13;s13;s5s6;s15;s16;s1s18s19;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/triadimefon/octanol/CONF7/opt #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 triadimefon CONF7 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 35 16 16 14 14 14 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 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 3 0 0 2 2 2 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 1 1 1 14.2400000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 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 564 A 544 A 544 865 564 77 77 1669.4648684595 36 36 36 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 -0.0403011710 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.911243 0.000000 8.927585 3.032126 0.000000 7.190382 2.356363 2.761224 0.000000 7.627888 3.539822 3.717711 1.361882 0.000000 8.297703 4.180999 4.064926 2.184618 2.259055 0.000000 8.457488 3.223612 2.419486 3.832357 4.545929 5.800295 0.000000 8.084386 2.337347 1.210167 2.495588 3.419770 4.340434 1.525173 0.000000 6.778924 1.409763 2.387429 1.451840 2.446169 3.601949 2.632349 1.557111 0.000000 7.436250 3.038009 3.582236 4.423841 5.215347 6.541036 1.542117 2.535216 2.991341 0.000000 8.998463 4.198033 3.296537 4.165833 4.414952 6.082750 1.550215 2.462039 3.210164 2.527732 0.000000 9.721929 4.348056 2.765803 4.983852 5.768710 6.711295 1.534185 2.497011 3.929445 2.521601 2.522643 0.000000 4.530693 1.384097 4.399438 3.122177 4.046540 4.772930 4.286224 3.620586 2.410865 3.715445 5.087215 5.515466 0.000000 7.639647 2.947146 3.056307 1.347638 2.218484 1.323477 4.750799 3.257447 2.529609 5.391278 5.280718 5.657757 3.711351 0.000000 4.031878 2.454207 5.179462 3.218923 3.699306 4.697865 5.023402 4.353648 2.880184 4.534718 5.459172 6.416717 1.393542 3.941292 0.000000 4.024832 2.344680 5.280265 4.417018 5.421545 5.921806 5.037478 4.562509 3.631156 4.169023 6.035281 6.072097 1.394700 4.812744 2.423919 0.000000 8.250304 4.381639 4.320948 2.090584 1.319711 1.363116 5.626881 4.340617 3.483293 6.381761 5.574017 6.702987 4.871688 2.105470 4.513874 6.177120 0.000000 2.731242 3.704475 6.553267 4.564509 4.911802 5.816438 6.254836 5.707446 4.265610 5.554231 6.655460 7.643439 2.406739 5.179183 1.395691 2.789627 5.621816 0.000000 2.734039 3.632523 6.630245 5.473469 6.309646 6.839154 6.266036 5.866748 4.803900 5.261907 7.135995 7.355577 2.410548 5.865897 2.801236 1.389408 7.024638 2.423889 0.000000 1.767266 4.144415 7.160981 5.518199 6.082177 6.780958 6.777006 6.332465 5.041483 5.852256 7.390802 8.040409 2.763433 6.006230 2.406421 2.398657 6.773692 1.388374 1.392867 0.000000 6.532790 2.084610 3.223438 2.050441 2.489769 4.199893 2.747364 2.198876 1.089675 2.898684 2.886743 4.235432 2.596577 3.337647 2.671909 3.864992 3.741049 3.967905 4.852936 4.877254 0.000000 7.218799 2.841210 3.670671 4.656182 5.656444 6.665946 2.190274 2.809857 3.248773 1.092328 3.491845 2.784668 3.513060 5.416393 4.593542 3.658593 6.717825 5.554261 4.811595 5.632857 3.433427 0.000000 6.558056 2.739991 4.004380 4.110034 4.775053 6.285176 2.207361 2.827953 2.694910 1.092402 2.776616 3.492652 3.083338 5.200640 3.675645 3.660972 6.002754 4.619610 4.611297 5.007688 2.299519 1.770518 0.000000 8.028757 4.114845 4.454081 5.441450 6.126857 7.569284 2.156515 3.468548 4.026538 1.093407 2.759771 2.728452 4.677109 6.450209 5.419331 5.007584 7.333501 6.323205 5.976822 6.556937 3.794128 1.771393 1.762223 0.000000 9.816826 4.746078 3.173095 4.228746 4.331386 5.873347 2.196883 2.693567 3.591696 3.490373 1.093288 2.779643 5.757275 5.226402 6.086412 6.795417 5.342334 7.351789 7.948059 8.176075 3.419375 4.349206 3.789319 3.765447 0.000000 8.314278 4.000827 3.738013 3.815694 3.856485 5.787424 2.209673 2.753410 2.931567 2.775251 1.093033 3.491737 4.664738 5.074048 4.782458 5.723636 5.108244 5.915383 6.700333 6.767013 2.276070 3.785962 2.576150 3.109036 1.774674 0.000000 9.498541 5.036267 4.228198 5.232493 5.457444 7.174985 2.163611 3.416078 4.192066 2.759659 1.093569 2.732319 5.830775 6.357788 6.215528 6.648439 6.638458 7.312016 7.684489 7.964919 3.783677 3.767541 3.105722 2.539951 1.772482 1.766272 0.000000 10.515851 4.907937 2.638067 5.078872 5.751071 6.567326 2.184641 2.748835 4.281560 3.484629 2.756622 1.091954 6.169657 5.648625 6.995418 6.851936 6.559297 8.293663 8.171206 8.799336 4.649837 3.799986 4.353534 3.728551 2.564706 3.781916 3.058814 0.000000 10.155648 5.146852 3.842018 5.905006 6.605386 7.719680 2.159951 3.446804 4.760634 2.736208 2.769114 1.093095 6.186748 6.675249 7.052462 6.654182 7.617653 8.198316 7.858224 8.542728 4.885274 3.098751 3.740567 2.486725 3.142383 3.766277 2.526094 1.771193 0.000000 9.617577 4.240737 2.837944 5.196337 6.175801 6.825812 2.180977 2.764280 4.144536 2.785252 3.486231 1.093390 5.423199 5.677511 6.502069 5.782170 7.021776 7.694708 7.095490 7.938385 4.643650 2.602216 3.805666 3.101265 3.780351 4.352315 3.749041 1.769350 1.772203 0.000000 7.665347 2.838917 2.999710 2.134879 3.244011 2.154701 4.854199 3.360696 2.861295 5.403742 5.665744 5.579419 3.683176 1.077855 4.228227 4.536641 3.163233 5.417190 5.656863 6.019068 3.842337 5.217447 5.340611 6.481338 5.675359 5.601269 6.702913 5.625266 6.628246 5.392114 0.000000 4.869675 2.751805 4.965019 2.660472 2.802381 4.091562 4.930939 4.172699 2.631811 4.721243 5.113676 6.384277 2.169380 3.535715 1.081808 3.414087 3.660817 2.138487 3.882733 3.379235 2.266304 4.977968 3.864931 5.607449 5.609855 4.337582 5.941458 6.829610 7.051564 6.613276 4.085859 0.000000 4.888546 2.530591 5.100939 4.798791 5.953380 6.290284 4.902642 4.500965 3.909808 4.025244 6.109350 5.698572 2.144211 5.077591 3.397954 1.083296 6.685686 3.872780 2.154711 3.388562 4.320699 3.269001 3.793546 4.830066 6.858457 5.988838 6.674590 6.511753 6.271876 5.236911 4.608755 4.302863 0.000000 8.869996 5.414683 5.270550 3.132314 2.099836 2.155426 6.505827 5.298742 4.469810 7.295245 6.265047 7.582006 5.812768 3.146566 5.287607 7.130271 1.079398 6.274603 7.887196 7.501730 4.582458 7.704700 6.873745 8.199964 5.946606 5.736596 7.293242 7.370034 8.460205 7.974058 4.175915 4.349254 7.698748 0.000000 2.872048 4.595423 7.280563 5.054684 5.127095 6.126312 6.978303 6.431160 4.934752 6.349419 7.183376 8.427943 3.388675 5.694836 2.149713 3.872295 5.766718 1.082681 3.404915 2.151755 4.503093 6.469715 5.353210 7.072435 7.832943 6.332938 7.831009 9.027944 8.964899 8.570103 6.076819 2.454695 4.955448 6.253942 0.000000 2.875752 4.492983 7.403801 6.461767 7.357059 7.781337 6.993506 6.679999 5.745440 5.887174 7.956385 7.958276 3.393850 6.777263 3.883927 2.148938 8.047552 3.404567 1.082694 2.156322 5.840129 5.307084 5.335960 6.511054 8.802998 7.590713 8.435645 8.825950 8.403891 7.596090 6.456783 4.965388 2.488458 8.925441 4.298909 0.000000 C14H16ClN3O2 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 0 277.6216999999998 AuxInfo=1/0/N:10,11,12,18,19,15,16,17,14,20,13,8,9,7,1,6,5,4,3,2/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.2,17.2,19.1/rA:36ClOO1NN2N2CC3CCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s4;;;s3s7;s2s4s8;s7;s7;s7;s2;s4s6;s13;s13;s5s6;s15;s16;s1s18s19;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4480670 0.1833432 0.1455870 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= 544 RedAO= T EigKep= 2.19D-06 NBF= 544 NBsUse= 542 1.00D-06 EigRej= 9.14D-07 NBFU= 542 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= 560 559 560 560 560 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1318.32071686469 -1318.32071686 1 1.313624010504e+03 -6.430082834525e+03 2.128715458653e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3680501760 LenX= 3679850315 LenY= 3679531655 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 4.1998 295.21 0.0085 0.000 75 78 0.23794 76 78 0.52726 77 78 -0.37463 -1318.16637623 2 Singlet-A 4.5326 273.54 0.0378 0.000 75 78 0.13661 76 78 0.33898 77 78 0.59390 3 Singlet-A 4.9253 251.73 0.0314 0.000 75 78 -0.12920 75 80 0.21640 76 80 -0.11441 77 79 0.64029 4 Singlet-A 5.3660 231.05 0.0046 0.000 74 78 0.55853 75 78 0.34529 76 78 -0.22768 5 Singlet-A 5.4852 226.03 0.0110 0.000 74 78 -0.41362 75 78 0.51747 76 78 -0.18129 6 Singlet-A 5.5308 224.17 0.0188 0.000 77 80 -0.22371 77 81 0.65535 7 Singlet-A 5.5900 221.79 0.2121 0.000 75 79 -0.21214 76 79 0.12057 77 80 0.60192 77 81 0.22511 8 Singlet-A 5.7621 215.17 0.0005 0.000 77 82 0.51362 77 83 -0.44021 77 84 -0.13911 9 Singlet-A 5.8561 211.72 0.0021 0.000 73 78 0.66778 73 81 -0.19063 10 Singlet-A 5.9608 208.00 0.0244 0.000 75 79 0.24233 76 79 0.64945 PT17878.100S Sun Aug 15 15:07:34 2021 GINC-FLEROVIO PAULAPLA 15-Aug-2021 0 Electronic spectrum triadimefon CONF7 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1318.3207169 RMSD=4.862e-09 PG=C01 [X(C14H16Cl1N3O2)] 0 5.2765621711 -0.961085628 0.631453659 0 -0.4471864566 -0.3500865692 -0.713229379 0 -3.4036315245 0.197921605 -1.1042625794 0 -1.3404533888 1.7492695622 -0.1239706961 0 -1.4438787506 2.6370079418 0.9036222995 0 -1.3621515992 3.7129528111 -1.0810670552 0 -3.1594194253 -1.5573137675 0.5429838168 0 -2.7352232483 -0.3170909744 -0.2367968025 0 -1.3611318567 0.3192420953 0.1258974084 0 -1.9883142832 -2.5463009295 0.7119245557 0 -3.6264596765 -1.0595726984 1.9348508886 0 -4.3264483562 -2.2406315448 -0.1814774944 0 0.8821232253 -0.4331335201 -0.3367144025 0 -1.3024119467 2.4088356411 -1.2985573552 0 1.4744226196 0.3804637708 0.6272360963 0 1.6290378624 -1.3974232029 -1.0130671376 0 -1.4533639818 3.798062946 0.2763278698 0 2.827710523 0.212366034 0.9244011969 0 2.9776869836 -1.5606225861 -0.7215800107 0 3.5633677533 -0.7532721567 0.2506549104 0 -1.1316899655 0.1826657848 1.1823514963 0 -1.6211498095 -2.8965855136 -0.2553761859 0 -1.1482820643 -2.1154306026 1.2615050457 0 -2.3414743533 -3.4121299291 1.2786317754 0 -4.4453076042 -0.3408657371 1.8441525039 0 -2.8163307156 -0.5934100761 2.5015124475 0 -3.9850675125 -1.9176820218 2.5101265373 0 -5.1817494444 -1.5694668932 -0.2832664958 0 -4.6443666123 -3.1181332896 0.3875354802 0 -4.030730308 -2.5687883889 -1.1816599025 0 -1.2214971531 1.9081069297 -2.2496069709 0 0.9180988066 1.1487303471 1.1474088503 0 1.1448575093 -2.0161973257 -1.7588678108 0 -1.5218305919 4.7333428995 0.8108022528 0 3.2961770134 0.8401176858 1.6718399425 0 3.56076013 -2.3110640347 -1.2403189383 Gaussian 16 15-Aug-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 102 C1[X(C14H16ClN3O2)] 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 0 277.6216999999998 AuxInfo=1/0/N:10,11,12,18,19,15,16,17,14,20,13,8,9,7,1,6,5,4,3,2/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.2,17.2,19.1/rA:36ClOO1NN2N2CC3CCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s4;;;s3s7;s2s4s8;s7;s7;s7;s2;s4s6;s13;s13;s5s6;s15;s16;s1s18s19;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/triadimefon/octanol/CONF7/opt #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 triadimefon CONF7 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 35 16 16 14 14 14 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 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 3 0 0 2 2 2 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 1 1 1 14.2400000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 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 1052 A 932 A 932 1353 1052 77 77 1669.4648684595 36 36 36 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 -0.0403011710 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.911243 0.000000 8.927585 3.032126 0.000000 7.190382 2.356363 2.761224 0.000000 7.627888 3.539822 3.717711 1.361882 0.000000 8.297703 4.180999 4.064926 2.184618 2.259055 0.000000 8.457488 3.223612 2.419486 3.832357 4.545929 5.800295 0.000000 8.084386 2.337347 1.210167 2.495588 3.419770 4.340434 1.525173 0.000000 6.778924 1.409763 2.387429 1.451840 2.446169 3.601949 2.632349 1.557111 0.000000 7.436250 3.038009 3.582236 4.423841 5.215347 6.541036 1.542117 2.535216 2.991341 0.000000 8.998463 4.198033 3.296537 4.165833 4.414952 6.082750 1.550215 2.462039 3.210164 2.527732 0.000000 9.721929 4.348056 2.765803 4.983852 5.768710 6.711295 1.534185 2.497011 3.929445 2.521601 2.522643 0.000000 4.530693 1.384097 4.399438 3.122177 4.046540 4.772930 4.286224 3.620586 2.410865 3.715445 5.087215 5.515466 0.000000 7.639647 2.947146 3.056307 1.347638 2.218484 1.323477 4.750799 3.257447 2.529609 5.391278 5.280718 5.657757 3.711351 0.000000 4.031878 2.454207 5.179462 3.218923 3.699306 4.697865 5.023402 4.353648 2.880184 4.534718 5.459172 6.416717 1.393542 3.941292 0.000000 4.024832 2.344680 5.280265 4.417018 5.421545 5.921806 5.037478 4.562509 3.631156 4.169023 6.035281 6.072097 1.394700 4.812744 2.423919 0.000000 8.250304 4.381639 4.320948 2.090584 1.319711 1.363116 5.626881 4.340617 3.483293 6.381761 5.574017 6.702987 4.871688 2.105470 4.513874 6.177120 0.000000 2.731242 3.704475 6.553267 4.564509 4.911802 5.816438 6.254836 5.707446 4.265610 5.554231 6.655460 7.643439 2.406739 5.179183 1.395691 2.789627 5.621816 0.000000 2.734039 3.632523 6.630245 5.473469 6.309646 6.839154 6.266036 5.866748 4.803900 5.261907 7.135995 7.355577 2.410548 5.865897 2.801236 1.389408 7.024638 2.423889 0.000000 1.767266 4.144415 7.160981 5.518199 6.082177 6.780958 6.777006 6.332465 5.041483 5.852256 7.390802 8.040409 2.763433 6.006230 2.406421 2.398657 6.773692 1.388374 1.392867 0.000000 6.532790 2.084610 3.223438 2.050441 2.489769 4.199893 2.747364 2.198876 1.089675 2.898684 2.886743 4.235432 2.596577 3.337647 2.671909 3.864992 3.741049 3.967905 4.852936 4.877254 0.000000 7.218799 2.841210 3.670671 4.656182 5.656444 6.665946 2.190274 2.809857 3.248773 1.092328 3.491845 2.784668 3.513060 5.416393 4.593542 3.658593 6.717825 5.554261 4.811595 5.632857 3.433427 0.000000 6.558056 2.739991 4.004380 4.110034 4.775053 6.285176 2.207361 2.827953 2.694910 1.092402 2.776616 3.492652 3.083338 5.200640 3.675645 3.660972 6.002754 4.619610 4.611297 5.007688 2.299519 1.770518 0.000000 8.028757 4.114845 4.454081 5.441450 6.126857 7.569284 2.156515 3.468548 4.026538 1.093407 2.759771 2.728452 4.677109 6.450209 5.419331 5.007584 7.333501 6.323205 5.976822 6.556937 3.794128 1.771393 1.762223 0.000000 9.816826 4.746078 3.173095 4.228746 4.331386 5.873347 2.196883 2.693567 3.591696 3.490373 1.093288 2.779643 5.757275 5.226402 6.086412 6.795417 5.342334 7.351789 7.948059 8.176075 3.419375 4.349206 3.789319 3.765447 0.000000 8.314278 4.000827 3.738013 3.815694 3.856485 5.787424 2.209673 2.753410 2.931567 2.775251 1.093033 3.491737 4.664738 5.074048 4.782458 5.723636 5.108244 5.915383 6.700333 6.767013 2.276070 3.785962 2.576150 3.109036 1.774674 0.000000 9.498541 5.036267 4.228198 5.232493 5.457444 7.174985 2.163611 3.416078 4.192066 2.759659 1.093569 2.732319 5.830775 6.357788 6.215528 6.648439 6.638458 7.312016 7.684489 7.964919 3.783677 3.767541 3.105722 2.539951 1.772482 1.766272 0.000000 10.515851 4.907937 2.638067 5.078872 5.751071 6.567326 2.184641 2.748835 4.281560 3.484629 2.756622 1.091954 6.169657 5.648625 6.995418 6.851936 6.559297 8.293663 8.171206 8.799336 4.649837 3.799986 4.353534 3.728551 2.564706 3.781916 3.058814 0.000000 10.155648 5.146852 3.842018 5.905006 6.605386 7.719680 2.159951 3.446804 4.760634 2.736208 2.769114 1.093095 6.186748 6.675249 7.052462 6.654182 7.617653 8.198316 7.858224 8.542728 4.885274 3.098751 3.740567 2.486725 3.142383 3.766277 2.526094 1.771193 0.000000 9.617577 4.240737 2.837944 5.196337 6.175801 6.825812 2.180977 2.764280 4.144536 2.785252 3.486231 1.093390 5.423199 5.677511 6.502069 5.782170 7.021776 7.694708 7.095490 7.938385 4.643650 2.602216 3.805666 3.101265 3.780351 4.352315 3.749041 1.769350 1.772203 0.000000 7.665347 2.838917 2.999710 2.134879 3.244011 2.154701 4.854199 3.360696 2.861295 5.403742 5.665744 5.579419 3.683176 1.077855 4.228227 4.536641 3.163233 5.417190 5.656863 6.019068 3.842337 5.217447 5.340611 6.481338 5.675359 5.601269 6.702913 5.625266 6.628246 5.392114 0.000000 4.869675 2.751805 4.965019 2.660472 2.802381 4.091562 4.930939 4.172699 2.631811 4.721243 5.113676 6.384277 2.169380 3.535715 1.081808 3.414087 3.660817 2.138487 3.882733 3.379235 2.266304 4.977968 3.864931 5.607449 5.609855 4.337582 5.941458 6.829610 7.051564 6.613276 4.085859 0.000000 4.888546 2.530591 5.100939 4.798791 5.953380 6.290284 4.902642 4.500965 3.909808 4.025244 6.109350 5.698572 2.144211 5.077591 3.397954 1.083296 6.685686 3.872780 2.154711 3.388562 4.320699 3.269001 3.793546 4.830066 6.858457 5.988838 6.674590 6.511753 6.271876 5.236911 4.608755 4.302863 0.000000 8.869996 5.414683 5.270550 3.132314 2.099836 2.155426 6.505827 5.298742 4.469810 7.295245 6.265047 7.582006 5.812768 3.146566 5.287607 7.130271 1.079398 6.274603 7.887196 7.501730 4.582458 7.704700 6.873745 8.199964 5.946606 5.736596 7.293242 7.370034 8.460205 7.974058 4.175915 4.349254 7.698748 0.000000 2.872048 4.595423 7.280563 5.054684 5.127095 6.126312 6.978303 6.431160 4.934752 6.349419 7.183376 8.427943 3.388675 5.694836 2.149713 3.872295 5.766718 1.082681 3.404915 2.151755 4.503093 6.469715 5.353210 7.072435 7.832943 6.332938 7.831009 9.027944 8.964899 8.570103 6.076819 2.454695 4.955448 6.253942 0.000000 2.875752 4.492983 7.403801 6.461767 7.357059 7.781337 6.993506 6.679999 5.745440 5.887174 7.956385 7.958276 3.393850 6.777263 3.883927 2.148938 8.047552 3.404567 1.082694 2.156322 5.840129 5.307084 5.335960 6.511054 8.802998 7.590713 8.435645 8.825950 8.403891 7.596090 6.456783 4.965388 2.488458 8.925441 4.298909 0.000000 C14H16ClN3O2 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 0 277.6216999999998 AuxInfo=1/0/N:10,11,12,18,19,15,16,17,14,20,13,8,9,7,1,6,5,4,3,2/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.2,17.2,19.1/rA:36ClOO1NN2N2CC3CCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s4;;;s3s7;s2s4s8;s7;s7;s7;s2;s4s6;s13;s13;s5s6;s15;s16;s1s18s19;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4480670 0.1833432 0.1455870 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= 932 RedAO= T EigKep= 1.06D-06 NBF= 932 NBsUse= 930 1.00D-06 EigRej= 6.04D-07 NBFU= 930 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= 1036 1036 1036 1036 1036 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1318.32521927244 -1318.38398439872 -0.058765126275 -1318.38397160185 0.000012796872 -1318.38429063087 -0.000319029025 -1318.38433397946 -0.000043348590 -1318.38433762790 -0.000003648438 -1318.38433809341 -0.000000465510 -1318.38433812633 -0.000000032916 -1318.38433813191 -0.000000005586 -1318.38433813212 -0.000000000206 -1318.38433813210 0.000000000017 -1318.38433813214 -0.000000000038 -1318.38433813 12 1.313338817781e+03 -6.430192426960e+03 2.129046622542e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3680501760 LenX= 3678261899 LenY= 3677154143 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. PT19062.100S Sun Aug 15 15:27:29 2021 GINC-FLEROVIO PAULAPLA 15-Aug-2021 0 Single Point triadimefon CONF7 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1318.3843381 RMSD=4.309e-09 Dipole=-0.2594653,-1.9441915,1.0610618 Quadrupole=-6.8040073,1.4738775,5.3301297,8.234704,-8.2594731,6.9096425 PG=C01 [X(C14H16Cl1N3O2)] 0 5.2765621711 -0.961085628 0.631453659 0 -0.4471864566 -0.3500865692 -0.713229379 0 -3.4036315245 0.197921605 -1.1042625794 0 -1.3404533888 1.7492695622 -0.1239706961 0 -1.4438787506 2.6370079418 0.9036222995 0 -1.3621515992 3.7129528111 -1.0810670552 0 -3.1594194253 -1.5573137675 0.5429838168 0 -2.7352232483 -0.3170909744 -0.2367968025 0 -1.3611318567 0.3192420953 0.1258974084 0 -1.9883142832 -2.5463009295 0.7119245557 0 -3.6264596765 -1.0595726984 1.9348508886 0 -4.3264483562 -2.2406315448 -0.1814774944 0 0.8821232253 -0.4331335201 -0.3367144025 0 -1.3024119467 2.4088356411 -1.2985573552 0 1.4744226196 0.3804637708 0.6272360963 0 1.6290378624 -1.3974232029 -1.0130671376 0 -1.4533639818 3.798062946 0.2763278698 0 2.827710523 0.212366034 0.9244011969 0 2.9776869836 -1.5606225861 -0.7215800107 0 3.5633677533 -0.7532721567 0.2506549104 0 -1.1316899655 0.1826657848 1.1823514963 0 -1.6211498095 -2.8965855136 -0.2553761859 0 -1.1482820643 -2.1154306026 1.2615050457 0 -2.3414743533 -3.4121299291 1.2786317754 0 -4.4453076042 -0.3408657371 1.8441525039 0 -2.8163307156 -0.5934100761 2.5015124475 0 -3.9850675125 -1.9176820218 2.5101265373 0 -5.1817494444 -1.5694668932 -0.2832664958 0 -4.6443666123 -3.1181332896 0.3875354802 0 -4.030730308 -2.5687883889 -1.1816599025 0 -1.2214971531 1.9081069297 -2.2496069709 0 0.9180988066 1.1487303471 1.1474088503 0 1.1448575093 -2.0161973257 -1.7588678108 0 -1.5218305919 4.7333428995 0.8108022528 0 3.2961770134 0.8401176858 1.6718399425 0 3.56076013 -2.3110640347 -1.2403189383