Gaussian 16 GINC-BELVIS25 PAULAPLA Optimization triadimenol_RS CONF5 octanol EM64L-G16RevC.01 28-Aug-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 38 38 78 78 556 (5D, 7F) 6-311+G(d,p) 108 108 C1[X(C14H18ClN3O2)] C1[X(C14H18ClN3O2)] 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:10,11,12,18,19,16,17,15,13,20,14,8,9,7,1,6,5,4,2,3/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.2,17.2/rA:38ClOONN2N2CCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s4;;;s2s7;s3s4s8;s7;s7;s7;s4s6;s3;s5s6;s14;s14;s16;s17;s1s18s19;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s2;s13;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2615480/Gau-440.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2615480/" chk=/home/paulapla/almacen/ADAMA/censo_results/triadimenol_RS/octanol/CONF5/opt #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 triadimenol_RS CONF5 octanol 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 35 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 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 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 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 2 3 3 4 4 4 5 6 6 7 7 7 7 8 8 9 10 10 10 11 11 11 12 12 12 13 14 14 15 16 16 17 17 18 18 19 19 20 8 32 9 14 5 9 13 15 13 15 8 10 11 12 9 21 22 23 24 25 26 27 28 29 30 31 33 16 17 34 18 35 19 36 20 37 20 38 1.733 1.4047 0.9628 1.4031 1.3594 1.3363 1.446 1.3383 1.3081 1.3096 1.3489 1.5463 1.5345 1.532 1.5298 1.5431 1.1022 1.0936 1.0931 1.0915 1.089 1.0922 1.0918 1.0888 1.0922 1.0919 1.091 1.0788 1.3923 1.3892 1.0787 1.382 1.0826 1.3894 1.0811 1.3877 1.0815 1.3823 1.0815 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 8 9 5 5 9 4 13 8 8 8 10 10 11 2 2 2 7 7 9 3 3 3 4 4 8 7 7 7 23 23 24 7 7 7 26 26 27 7 7 7 29 29 30 4 4 6 3 3 16 5 5 6 14 14 18 14 14 19 16 16 20 17 17 20 1 1 18 2 3 4 4 4 5 6 7 7 7 7 7 7 8 8 8 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 32 14 9 13 13 15 15 10 11 12 11 12 12 7 9 21 9 21 21 4 8 22 8 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 6 33 33 16 17 17 6 34 34 18 35 35 19 36 36 20 37 37 20 38 38 18 19 19 109.088 120.8866 121.4239 109.911 128.6584 102.6633 102.8754 107.39 111.7661 111.9033 107.2116 109.1462 109.2686 107.6827 107.0618 110.7889 116.2749 107.3742 107.6631 109.0002 105.2003 111.7073 114.0567 106.7027 110.2636 111.5952 109.7816 112.7861 107.2026 107.8449 107.3872 112.1555 109.3411 113.4342 106.9372 108.4601 106.1446 112.4561 109.9325 112.291 106.5749 108.0361 107.2575 109.8205 123.7016 126.4766 115.2232 124.8943 119.8825 114.7289 121.8761 123.3944 120.393 119.7653 119.8415 119.621 122.5045 117.8719 119.4909 119.7101 120.799 120.1126 119.2087 120.6777 119.6687 119.8313 120.4998 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 32 32 32 14 14 14 9 9 9 13 5 5 5 13 13 13 5 5 9 9 4 4 15 15 13 13 10 10 10 11 11 11 12 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 2 2 2 7 7 7 21 21 21 3 3 17 17 3 3 16 16 14 14 35 35 14 14 36 36 16 16 37 37 17 17 38 38 2 2 2 3 3 3 3 3 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 7 7 7 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 8 8 8 9 9 9 14 14 5 5 9 9 9 9 9 9 13 13 13 13 15 15 13 13 15 15 8 8 8 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 9 9 9 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 7 9 21 4 8 22 16 17 15 15 3 8 22 3 8 22 6 33 6 33 6 34 4 33 5 34 2 9 21 2 9 21 2 9 21 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 3 4 22 3 4 22 3 4 22 18 35 18 35 19 36 19 36 20 37 20 37 20 38 20 38 1 19 1 19 1 18 1 18 -169.4422 64.8349 -52.295 -73.7504 163.5446 43.911 -178.2725 1.8466 -179.4371 -0.3018 125.3912 -117.3896 4.612 -53.5676 63.6515 -174.3468 0.2224 -179.3871 179.2775 -0.332 0.2925 -179.9917 -0.0386 179.5573 -0.1664 -179.8773 53.4187 173.4734 -65.9276 170.7367 -69.2086 51.3904 -66.3402 53.7146 174.3135 54.9831 173.6939 -66.6012 -65.2696 53.4412 173.1462 176.4853 -64.8039 54.9011 -49.7575 -168.2006 73.549 67.6679 -50.7752 -169.0257 -174.1665 67.3904 -50.8601 -67.1659 174.2643 54.942 174.1109 55.5411 -63.7811 57.1627 -61.407 179.2707 -56.0361 -175.4265 64.5524 -176.4243 64.1854 -55.8358 63.1314 -56.2589 -176.2801 -179.9127 0.2525 -0.0255 -179.8602 179.9076 0.4984 0.032 -179.3772 0.0683 -179.9443 179.9029 -0.1096 -0.0823 -179.7333 179.3541 -0.2969 179.718 -0.119 -0.2694 179.8937 -179.7102 0.1265 -0.0644 179.7723 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 576 A 556 A 881 576 1727.2602683034 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 556 RedAO= T EigKep= 1.01D-06 NBF= 556 NBsUse= 555 1.00D-06 EigRej= 5.90D-07 NBFU= 555 Berny optimization. local minimum Step number 18 out of a maximum of 211 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00262 0.00302 0.00340 0.00376 0.00430 0.00522 0.00688 0.01046 0.01767 0.02114 0.02223 0.02245 0.02253 0.02271 0.02286 0.02292 0.02301 0.02304 0.02465 0.02627 0.02635 0.04183 0.04632 0.05107 0.05155 0.05213 0.05243 0.05394 0.05442 0.05637 0.05665 0.05692 0.05736 0.05829 0.06200 0.06392 0.08304 0.09235 0.13991 0.14621 0.14951 0.15894 0.15997 0.15999 0.16000 0.16000 0.16001 0.16003 0.16007 0.16009 0.16021 0.16033 0.16096 0.16120 0.16253 0.16349 0.17956 0.20208 0.20621 0.22018 0.22143 0.23105 0.23383 0.24887 0.25001 0.25193 0.25944 0.27431 0.29104 0.29374 0.29670 0.30537 0.31091 0.33495 0.34372 0.34465 0.34508 0.34563 0.34596 0.34617 0.34657 0.34703 0.34798 0.35072 0.35524 0.35689 0.35811 0.35838 0.36145 0.36196 0.38007 0.40468 0.42845 0.43334 0.44183 0.44281 0.47420 0.47877 0.48223 0.48862 0.50095 0.50571 0.53021 0.54900 0.56344 0.58720 0.61419 0.69231 -2.05408751e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 3.34118 2.70283 1.82534 2.68745 2.60647 2.57209 2.75535 2.54797 2.49422 2.50023 2.57676 2.93670 2.91621 2.91242 2.90729 2.92031 2.07614 2.05929 2.06971 2.06699 2.06128 2.06778 2.06719 2.05942 2.06647 2.06739 2.06571 2.03764 2.63944 2.63480 2.03960 2.62446 2.04769 2.63836 2.04253 2.63231 2.04602 2.62239 2.04619 1.88378 2.10509 2.11786 1.91470 2.25062 1.79154 1.80015 1.87253 1.94198 1.94533 1.87758 1.90835 1.91610 1.88602 1.85533 1.91495 2.04296 1.88988 1.87257 1.90486 1.82644 1.94285 1.99920 1.86803 1.92371 1.93958 1.91198 1.95295 1.88266 1.88725 1.88729 1.94571 1.90340 1.97211 1.87771 1.89435 1.86664 1.95104 1.91602 1.94274 1.87450 1.89348 1.88354 1.91835 2.14652 2.21830 2.00496 2.17671 2.10150 2.00002 2.12740 2.15575 2.09759 2.08106 2.10452 2.08415 2.12753 2.07148 2.07894 2.09878 2.10547 2.08943 2.08902 2.10473 2.08269 2.08578 2.11471 -3.11168 0.96493 -1.05456 -1.34670 2.78905 0.71136 -3.03900 0.10918 3.13642 -0.00572 2.21626 -2.02628 0.11172 -0.92468 1.11597 -3.02921 0.00412 -3.13201 -3.13807 0.00899 0.00561 -3.14095 -0.00063 3.13523 -0.00329 -3.13983 0.90641 2.99858 -1.16673 2.95581 -1.23521 0.88267 -1.18225 0.90992 3.02779 0.98003 3.05868 -1.13165 -1.11100 0.96765 3.06050 3.09219 -1.11235 0.98050 -0.89576 -2.96656 1.24328 1.15057 -0.92023 -2.99358 -3.05758 1.15480 -0.91854 -1.18581 3.01907 0.93476 3.03005 0.95175 -1.13256 0.97406 -1.10425 3.09462 -1.01564 -3.10073 1.07493 -3.12402 1.07407 -1.03346 1.03227 -1.05283 3.12283 3.13926 0.00188 -0.00861 3.13720 -3.13687 0.01299 0.01164 -3.12168 0.00095 -3.13836 3.13827 -0.00104 -0.00708 3.14016 3.12651 -0.00943 -3.14029 0.00362 -0.00099 -3.14027 -3.13980 -0.00053 -0.00391 3.13536 -0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00002 0.00002 0.00002 0.00002 -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 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 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 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00001 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 -0.00000 -0.00000 0.00000 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0.00001 -0.00004 -0.00003 0.00001 -0.00001 -0.00002 -0.00002 0.00004 0.00003 0.00003 0.00002 0.00002 0.00004 0.00000 -0.00000 -0.00000 0.00003 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00000 -0.00001 -0.00000 0.00002 0.00001 0.00001 0.00000 0.00003 -0.00001 0.00000 0.00004 -0.00004 -0.00003 -0.00000 0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00003 -0.00002 -0.00001 0.00001 0.00001 -0.00002 0.00000 -0.00002 0.00001 -0.00003 0.00001 0.00004 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00002 -0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00002 -0.00001 0.00000 -0.00002 0.00002 0.00000 0.00001 -0.00002 0.00000 0.00002 0.00002 -0.00002 -0.00001 0.00002 -0.00002 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00002 -0.00000 -0.00001 0.00001 -0.00001 -0.00000 0.00001 0.00002 -0.00003 -0.00009 -0.00011 -0.00007 -0.00013 -0.00009 -0.00012 -0.00011 -0.00007 -0.00000 0.00005 0.00010 0.00005 0.00008 0.00003 -0.00001 0.00002 -0.00008 -0.00003 -0.00002 0.00003 -0.00001 -0.00002 0.00007 0.00002 -0.00004 -0.00002 0.00000 0.00001 -0.00001 -0.00002 -0.00001 -0.00003 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00002 0.00002 0.00001 0.00002 0.00002 0.00001 0.00001 0.00002 0.00001 -0.00002 -0.00003 -0.00004 -0.00003 -0.00004 -0.00005 -0.00001 -0.00002 -0.00002 -0.00005 -0.00002 -0.00004 -0.00009 -0.00006 -0.00007 -0.00009 -0.00006 -0.00007 0.00007 0.00004 0.00003 0.00000 -0.00006 -0.00008 -0.00002 -0.00004 -0.00003 -0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00002 0.00002 -0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00001 0.00002 0.00001 -0.00004 0.00004 0.00000 -0.00001 -0.00003 0.00001 0.00002 0.00001 0.00001 0.00003 0.00002 -0.00003 -0.00000 0.00001 -0.00001 0.00004 -0.00000 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00000 0.00002 -0.00000 0.00000 -0.00000 0.00000 0.00002 0.00000 0.00003 0.00001 0.00001 0.00001 0.00002 -0.00002 0.00001 0.00002 -0.00002 -0.00001 -0.00001 0.00002 -0.00005 0.00002 -0.00000 -0.00001 0.00002 0.00004 -0.00007 -0.00000 0.00008 0.00000 -0.00004 -0.00001 -0.00006 0.00001 0.00007 -0.00000 -0.00000 0.00002 0.00002 -0.00000 -0.00001 -0.00003 -0.00000 -0.00001 0.00002 -0.00001 0.00000 -0.00000 -0.00000 0.00002 0.00001 -0.00001 0.00002 -0.00002 -0.00001 -0.00001 0.00003 -0.00002 0.00004 -0.00002 -0.00002 0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00002 -0.00003 0.00000 0.00002 -0.00003 0.00001 0.00002 0.00002 -0.00004 0.00025 0.00018 0.00027 -0.00008 -0.00012 -0.00009 0.00022 0.00027 -0.00010 -0.00001 0.00057 0.00053 0.00056 0.00045 0.00041 0.00045 -0.00002 0.00003 0.00009 0.00014 0.00003 -0.00001 0.00003 -0.00002 -0.00004 0.00000 -0.00007 -0.00009 -0.00009 -0.00009 -0.00010 -0.00011 -0.00009 -0.00010 -0.00010 -0.00009 -0.00007 -0.00007 -0.00004 -0.00002 -0.00002 -0.00006 -0.00004 -0.00003 -0.00001 -0.00002 -0.00003 -0.00001 -0.00003 -0.00003 -0.00002 -0.00003 -0.00003 0.00018 0.00014 0.00015 0.00014 0.00011 0.00012 0.00014 0.00011 0.00012 -0.00023 -0.00021 -0.00025 -0.00027 -0.00026 -0.00030 -0.00029 -0.00028 -0.00032 0.00008 0.00008 0.00003 0.00003 -0.00008 -0.00014 -0.00002 -0.00008 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00005 0.00005 -0.00001 -0.00001 -0.00002 -0.00002 0.00002 0.00002 0.00002 0.00002 3.34115 2.70287 1.82534 2.68744 2.60644 2.57210 2.75537 2.54798 2.49423 2.50026 2.57679 2.93667 2.91621 2.91244 2.90728 2.92034 2.07614 2.05931 2.06972 2.06700 2.06130 2.06779 2.06720 2.05942 2.06647 2.06740 2.06572 2.03764 2.63946 2.63480 2.03960 2.62446 2.04769 2.63838 2.04253 2.63233 2.04602 2.62240 2.04620 1.88380 2.10507 2.11787 1.91472 2.25060 1.79153 1.80014 1.87255 1.94193 1.94535 1.87758 1.90834 1.91612 1.88606 1.85526 1.91495 2.04304 1.88988 1.87253 1.90485 1.82637 1.94286 1.99926 1.86802 1.92370 1.93961 1.91200 1.95295 1.88266 1.88722 1.88729 1.94570 1.90342 1.97211 1.87771 1.89435 1.86664 1.95106 1.91602 1.94273 1.87452 1.89345 1.88353 1.91834 2.14655 2.21828 2.00500 2.17669 2.10148 2.00003 2.12740 2.15574 2.09760 2.08107 2.10451 2.08416 2.12754 2.07145 2.07896 2.09875 2.10547 2.08945 2.08899 2.10474 2.08271 2.08581 2.11467 -3.11143 0.96510 -1.05429 -1.34679 2.78893 0.71128 -3.03877 0.10946 3.13631 -0.00573 2.21683 -2.02575 0.11229 -0.92422 1.11638 -3.02877 0.00410 -3.13198 -3.13798 0.00913 0.00564 -3.14096 -0.00059 3.13521 -0.00333 -3.13983 0.90634 2.99849 -1.16682 2.95572 -1.23531 0.88256 -1.18234 0.90982 3.02769 0.97994 3.05861 -1.13172 -1.11104 0.96763 3.06049 3.09213 -1.11239 0.98047 -0.89577 -2.96658 1.24325 1.15056 -0.92026 -2.99361 -3.05760 1.15478 -0.91857 -1.18563 3.01922 0.93491 3.03020 0.95186 -1.13245 0.97420 -1.10414 3.09474 -1.01587 -3.10095 1.07468 -3.12430 1.07381 -1.03375 1.03197 -1.05310 3.12252 3.13934 0.00196 -0.00858 3.13722 -3.13695 0.01285 0.01162 -3.12176 0.00093 -3.13837 3.13826 -0.00104 -0.00709 3.14015 3.12657 -0.00938 -3.14030 0.00361 -0.00101 -3.14029 -3.13978 -0.00051 -0.00388 3.13539 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000004 0.001686 0.000356 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.013329e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 2 3 3 4 4 4 5 6 6 7 7 7 7 8 8 9 10 10 10 11 11 11 12 12 12 13 14 14 15 16 16 17 17 18 18 19 19 20 8 32 9 14 5 9 13 15 13 15 8 10 11 12 9 21 22 23 24 25 26 27 28 29 30 31 33 16 17 34 18 35 19 36 20 37 20 38 1.7681 1.4303 0.9659 1.4221 1.3793 1.3611 1.4581 1.3483 1.3199 1.3231 1.3636 1.554 1.5432 1.5412 1.5385 1.5454 1.0986 1.0897 1.0952 1.0938 1.0908 1.0942 1.0939 1.0898 1.0935 1.094 1.0931 1.0783 1.3967 1.3943 1.0793 1.3888 1.0836 1.3962 1.0809 1.393 1.0827 1.3877 1.0828 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 8 9 5 5 9 4 13 8 8 8 10 10 11 2 2 2 7 7 9 3 3 3 4 4 8 7 7 7 23 23 24 7 7 7 26 26 27 7 7 7 29 29 30 4 4 6 3 3 16 5 5 6 14 14 18 14 14 19 16 16 20 17 17 20 1 1 18 2 3 4 4 4 5 6 7 7 7 7 7 7 8 8 8 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 32 14 9 13 13 15 15 10 11 12 11 12 12 7 9 21 9 21 21 4 8 22 8 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 6 33 33 16 17 17 6 34 34 18 35 35 19 36 36 20 37 37 20 38 38 18 19 19 107.9326 120.6128 121.3446 109.7042 128.9511 102.6477 103.1412 107.288 111.2672 111.4594 107.5776 109.3401 109.7844 108.0611 106.3026 109.7185 117.0532 108.282 107.2905 109.1403 104.6472 111.317 114.5455 107.0301 110.2202 111.1298 109.5486 111.8961 107.8687 108.1316 108.134 111.481 109.0569 112.9938 107.5846 108.5382 106.9507 111.7866 109.7798 111.3107 107.4012 108.4883 107.9188 109.9132 122.9866 127.0994 114.8759 124.7161 120.407 114.5926 121.8911 123.5156 120.1831 119.2362 120.5803 119.413 121.8983 118.687 119.1145 120.251 120.6344 119.7155 119.6918 120.5919 119.3293 119.5066 121.164 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 32 32 32 14 14 14 9 9 9 13 5 5 5 13 13 13 5 5 9 9 4 4 15 15 13 13 10 10 10 11 11 11 12 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 2 2 2 7 7 7 21 21 21 3 3 17 17 3 3 16 16 14 14 35 35 14 14 36 36 16 16 37 37 17 17 38 2 2 2 3 3 3 3 3 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 7 7 7 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 8 8 8 9 9 9 14 14 5 5 9 9 9 9 9 9 13 13 13 13 15 15 13 13 15 15 8 8 8 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 9 9 9 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 7 9 21 4 8 22 16 17 15 15 3 8 22 3 8 22 6 33 6 33 6 34 4 33 5 34 2 9 21 2 9 21 2 9 21 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 3 4 22 3 4 22 3 4 22 18 35 18 35 19 36 19 36 20 37 20 37 20 38 20 38 1 19 1 19 1 18 1 -178.2864 55.2861 -60.4217 -77.1605 159.8009 40.758 -174.1216 6.2556 179.7035 -0.3276 126.9823 -116.0972 6.4013 -52.9801 63.9404 -173.5611 0.2362 -179.4511 -179.7979 0.5148 0.3213 -179.9629 -0.0359 179.6352 -0.1883 -179.8989 51.9335 171.8059 -66.8489 169.3554 -70.7721 50.573 -67.7378 52.1346 173.4798 56.1517 175.2492 -64.839 -63.6554 55.4421 175.3539 177.1694 -63.733 56.1788 -51.3232 -169.9713 71.2347 65.9228 -52.7253 -171.5193 -175.1865 66.1654 -52.6286 -67.9418 172.9802 53.5577 173.6094 54.5313 -64.8912 55.8093 -63.2688 177.3087 -58.1918 -177.6588 61.5889 -178.9934 61.5396 -59.2127 59.1445 -60.3226 178.9252 179.8661 0.1077 -0.4934 179.7482 -179.7296 0.744 0.6672 -178.8592 0.0543 -179.8148 179.8093 -0.0597 -0.4056 179.918 179.1361 -0.5403 -179.9255 0.2072 -0.0569 -179.9242 -179.8974 -0.0304 -0.224 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0449710204 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 277.6216999999998 AuxInfo=1/0/N:10,11,12,18,19,16,17,15,13,20,14,8,9,7,1,6,5,4,2,3/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.2,17.2/rA:38ClOONN2N2CCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s4;;;s2s7;s3s4s8;s7;s7;s7;s4s6;s3;s5s6;s14;s14;s16;s17;s1s18s19;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s2;s13;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.092291 0.000000 5.857983 2.646155 0.000000 6.965402 3.682077 2.319658 0.000000 7.113454 4.657227 3.401510 1.336308 0.000000 7.816895 5.644964 4.118279 2.166742 2.237608 0.000000 9.327656 2.384053 3.773581 3.163467 3.764332 4.732698 0.000000 8.100763 1.404713 2.342078 2.508285 3.528037 4.342857 1.546278 0.000000 6.756661 2.372018 1.403098 1.446031 2.427271 3.576029 2.623889 1.543132 0.000000 10.515172 2.740841 4.808104 4.568846 5.275183 5.995435 1.534537 2.482766 3.912906 0.000000 9.857098 3.745831 4.447467 3.040969 3.414463 3.925879 1.532029 2.548526 3.219828 2.468444 0.000000 9.276658 2.958255 4.315872 3.698859 3.873723 5.432240 1.529823 2.548768 3.073287 2.497013 2.496862 0.000000 7.404922 4.448870 2.950724 1.338321 2.189735 1.309614 3.877548 3.200782 2.509964 5.086696 3.401558 4.737544 0.000000 4.502540 3.799996 1.359446 2.991926 3.735918 4.550640 4.966567 3.631636 2.403145 6.088296 5.582534 5.254938 3.615788 0.000000 7.610899 5.676071 4.252953 2.064746 1.308075 1.348917 4.607407 4.421600 3.457020 6.033845 3.871117 4.925609 2.078932 4.542642 0.000000 3.987184 4.550344 2.323754 4.230688 5.055059 5.542546 6.075716 4.617824 3.635039 7.023511 6.749304 6.470596 4.592872 1.392316 5.726307 0.000000 3.996296 4.643063 2.436950 3.137316 3.360245 4.560715 5.412595 4.343928 2.875402 6.718337 5.898240 5.387347 3.946829 1.389205 4.197177 2.407441 0.000000 2.703618 5.830730 3.605421 5.262762 5.870723 6.386479 7.327426 5.920642 4.805764 8.338138 7.966508 7.579733 5.618571 2.407388 6.473724 1.382012 2.783677 0.000000 2.701355 5.905948 3.679511 4.434251 4.497408 5.558173 6.791991 5.712789 4.262455 8.087243 7.264241 6.683124 5.106321 2.401735 5.173093 2.769615 1.389400 2.404896 0.000000 1.732983 6.405105 4.125499 5.338664 5.631405 6.386420 7.629494 6.374859 5.050309 8.801757 8.183486 7.665089 5.829409 2.769564 6.228903 2.392441 2.401737 1.387671 1.382313 0.000000 8.428320 2.070525 2.587080 2.718856 3.915839 4.128560 2.150263 1.102188 2.151325 2.728012 2.689562 3.475047 2.922904 3.936928 4.538164 4.741018 4.827431 6.095798 6.166360 6.698058 0.000000 6.606136 2.668280 2.073602 2.048431 2.460379 4.182322 2.858444 2.178595 1.093636 4.210045 3.593659 2.718662 3.333062 2.638715 3.710487 3.958398 2.681869 4.956855 4.013837 4.971984 3.065450 0.000000 10.734766 3.019748 4.896910 4.751745 5.630752 5.957157 2.187349 2.691551 4.194251 1.093131 2.764625 3.464214 5.000132 6.242164 6.236033 7.047590 7.032365 8.408958 8.400557 9.004197 2.481367 4.730588 0.000000 11.424079 3.779445 5.780390 5.243033 5.761748 6.487128 2.163331 3.441462 4.757949 1.091531 2.638693 2.768955 5.739468 7.033126 6.443978 8.036225 7.550595 9.332526 8.922729 9.721567 3.684857 4.954513 1.758450 0.000000 10.500129 2.485120 4.951977 5.143868 5.881253 6.792308 2.198919 2.803152 4.219144 1.089031 3.445828 2.733148 5.790615 6.175700 6.777298 7.016270 6.851928 8.305925 8.171737 8.813653 3.207870 4.385116 1.763670 1.757233 0.000000 10.018565 4.001536 4.496867 3.167889 3.782249 3.666351 2.191398 2.746910 3.490160 2.792048 1.092245 3.465826 3.099577 5.690961 3.985521 6.730973 6.172657 7.989157 7.529268 8.331818 2.428080 4.134880 2.643685 3.067113 3.821596 0.000000 10.870553 4.512671 5.502080 4.073673 4.257105 4.772106 2.155705 3.479342 4.245382 2.609932 1.091793 2.784864 4.410407 6.631792 4.634917 7.813601 6.888671 9.026745 8.244252 9.209946 3.640474 4.487759 2.993808 2.307641 3.610998 1.754942 0.000000 9.363254 4.229972 4.379367 2.525119 2.533789 3.238521 2.204395 2.948094 3.073620 3.445840 1.088797 2.713392 2.976061 5.327674 2.930501 6.587368 5.413920 7.697593 6.725361 7.750142 3.205023 3.318667 3.811406 3.614593 4.330490 1.769635 1.743152 0.000000 8.657909 3.479781 4.152354 3.228926 3.088910 4.927572 2.193140 2.884973 2.835394 3.469251 2.746357 1.092241 4.393281 4.886176 4.204992 6.201489 4.762083 7.196574 6.004808 7.105791 3.832539 2.251288 4.338106 3.744391 3.779105 3.740280 3.153986 2.510701 0.000000 10.297512 3.893113 5.386587 4.563937 4.581724 6.067080 2.161367 3.491040 4.111910 2.693883 2.742432 1.091891 5.511203 6.332137 5.511436 7.559774 6.404921 8.662578 7.680212 8.709094 4.292908 3.763606 3.726248 2.515261 2.982741 3.773140 2.583512 3.017112 1.750899 0.000000 9.093963 2.650160 4.341338 4.275852 4.550846 6.211125 2.190171 2.786818 3.324357 2.795544 3.468262 1.091011 5.392312 5.203504 5.713935 6.316410 5.389275 7.389682 6.618500 7.514909 3.810834 2.825423 3.785250 3.201506 2.588635 4.337874 3.783740 3.742724 1.766693 1.757655 0.000000 7.578876 0.962759 2.297047 3.886304 4.983437 5.788098 3.228970 1.945418 2.565447 3.561275 4.455757 3.869991 4.521801 3.375669 5.946839 3.875817 4.428064 5.174330 5.601592 5.908004 2.279930 3.004140 3.628551 4.634559 3.293618 4.551275 5.305169 4.883299 4.273633 4.838624 3.540907 0.000000 7.627675 4.353505 2.935961 2.134753 3.218853 2.135126 4.100559 3.217966 2.849658 5.067067 3.749221 5.197425 1.078812 3.737780 3.135693 4.459926 4.397475 5.577664 5.529848 6.032158 2.609014 3.856013 4.766926 5.808848 5.736882 3.194160 4.764181 3.613168 5.045557 5.995878 5.767751 4.274168 0.000000 8.053698 6.655232 5.261375 3.104771 2.089267 2.141267 5.435812 5.411433 4.442903 6.863726 4.586594 5.585562 3.119869 5.426172 1.078730 6.604197 4.881260 7.222822 5.692842 6.816205 5.574083 4.544351 7.122485 7.161226 7.630884 4.770270 5.188657 3.557197 4.770421 6.044173 6.411499 6.968762 4.146812 0.000000 4.841532 4.394415 2.525807 4.622850 5.638842 5.901126 6.120044 4.588351 3.928448 6.869089 6.846888 6.701755 4.828633 2.146436 6.270103 1.082602 3.387080 2.137985 3.852213 3.374808 4.533730 4.432633 6.755756 7.927008 6.819251 6.708822 7.905167 6.842947 6.598340 7.782363 6.519530 3.574737 4.459015 7.222453 0.000000 4.823413 4.617253 2.755366 2.695381 2.562043 4.164561 4.941383 4.139497 2.630795 6.355960 5.312810 4.745137 3.707005 2.170896 3.525227 3.403802 1.081104 3.864085 2.122182 3.365707 4.745063 2.193087 6.780854 7.078002 6.568691 5.720029 6.233845 4.707417 3.975755 5.690813 4.864338 4.626417 4.382137 4.122952 4.303055 0.000000 2.858061 6.552839 4.459058 6.227312 6.901467 7.259709 8.202223 6.742131 5.744108 9.115013 8.872160 8.521639 6.474663 3.385015 7.450564 2.135716 3.865199 1.081544 3.388246 2.152278 6.829842 5.955724 9.112767 10.142083 9.035056 8.827348 9.939988 8.660916 8.199966 9.610983 8.286115 5.802488 6.309711 8.207045 2.456743 4.945620 0.000000 2.854326 6.673096 4.565588 4.943894 4.714911 5.918404 7.335141 6.414752 4.920454 8.703323 7.722555 7.059494 5.665636 3.377776 5.336253 3.851102 2.136980 3.388254 1.081516 2.146155 6.941473 4.516287 9.099169 9.462386 8.815465 8.073513 8.643090 7.071064 6.261294 7.985481 7.030481 6.472412 6.231860 5.665032 4.933697 2.422618 4.287312 0.000000 C14H18ClN3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 277.6216999999998 AuxInfo=1/0/N:10,11,12,18,19,16,17,15,13,20,14,8,9,7,1,6,5,4,2,3/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.2,17.2/rA:38ClOONN2N2CCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s4;;;s2s7;s3s4s8;s7;s7;s7;s4s6;s3;s5s6;s14;s14;s16;s17;s1s18s19;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s2;s13;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6038958 0.1617456 0.1419440 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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:10,11,12,18,19,16,17,15,13,20,14,8,9,7,1,6,5,4,2,3/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.2,17.2/rA:38ClOONN2N2CCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s4;;;s2s7;s3s4s8;s7;s7;s7;s4s6;s3;s5s6;s14;s14;s16;s17;s1s18s19;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s2;s13;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.060875 0.000000 5.911969 2.665764 0.000000 7.094980 3.714497 2.346955 0.000000 7.281621 4.687449 3.459008 1.361089 0.000000 8.053689 5.710315 4.168806 2.187161 2.258183 0.000000 9.395147 2.416387 3.799724 3.176856 3.784165 4.740290 0.000000 8.138390 1.430276 2.349905 2.527084 3.556693 4.382900 1.554035 0.000000 6.818851 2.382168 1.422135 1.458066 2.458291 3.609519 2.643424 1.545359 0.000000 10.543021 2.753480 4.824568 4.603952 5.313767 6.045628 1.543194 2.494359 3.931102 0.000000 9.987146 3.779707 4.465610 3.069687 3.480669 3.920919 1.541188 2.554946 3.253354 2.488618 0.000000 9.326322 2.996516 4.355653 3.666029 3.817874 5.377405 1.538473 2.555634 3.078313 2.514136 2.519383 0.000000 7.581664 4.512345 2.981957 1.348326 2.215417 1.323064 3.886344 3.235614 2.532934 5.134345 3.386913 4.702648 0.000000 4.536879 3.789826 1.379285 3.058307 3.831783 4.662515 5.007412 3.647256 2.433649 6.109301 5.643232 5.295944 3.700800 0.000000 7.842845 5.725816 4.316905 2.093171 1.319887 1.363564 4.621566 4.459795 3.495396 6.079937 3.910918 4.861003 2.104787 4.660902 0.000000 4.025107 4.517501 2.339672 4.314702 5.171862 5.700974 6.101579 4.623413 3.664801 7.020286 6.795451 6.501870 4.713772 1.396733 5.881967 0.000000 4.034326 4.629564 2.457010 3.192064 3.449583 4.656461 5.463637 4.361530 2.901465 6.750111 5.987734 5.428088 4.012967 1.394279 4.306620 2.422028 0.000000 2.734809 5.786102 3.628781 5.362637 6.007704 6.580296 7.359882 5.929780 4.841463 8.334987 8.035017 7.610528 5.763038 2.414573 6.662319 1.388806 2.800694 0.000000 2.732898 5.875450 3.705814 4.511511 4.611212 5.703015 6.843541 5.730531 4.294255 8.112223 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4.342996 1.772921 1.754831 0.000000 8.750639 3.526301 4.200992 3.162880 2.988790 4.817975 2.193518 2.886921 2.840773 3.481250 2.749606 1.093527 4.312760 4.948828 4.086431 6.260698 4.829371 7.263001 6.074526 7.168501 3.830849 2.319969 4.344062 3.746412 3.789786 3.748458 3.137353 2.522045 0.000000 10.360685 3.920273 5.429294 4.549498 4.547133 6.022044 2.168622 3.499111 4.127764 2.701052 2.779658 1.094014 5.487146 6.381567 5.461051 7.595073 6.462222 8.700016 7.733412 8.746135 4.312300 3.814000 3.732489 2.509634 2.992426 3.800955 2.608318 3.081125 1.763015 0.000000 9.060231 2.656501 4.347996 4.209988 4.455678 6.141425 2.187280 2.765945 3.284772 2.808158 3.482751 1.093125 5.341464 5.190263 5.623311 6.293876 5.364126 7.355050 6.578344 7.463954 3.796837 2.787080 3.796642 3.207854 2.598270 4.340912 3.799344 3.758597 1.774500 1.768521 0.000000 7.405821 0.965929 2.213742 3.852724 4.933683 5.822603 3.259394 1.956900 2.482745 3.632066 4.486654 3.863386 4.558523 3.230877 5.937952 3.732222 4.262002 5.009377 5.416391 5.713979 2.319271 2.846918 3.732668 4.698770 3.332351 4.590697 5.349870 4.863792 4.245701 4.838321 3.494871 0.000000 7.782263 4.425983 2.945392 2.136292 3.241984 2.152731 4.103882 3.250439 2.861238 5.114999 3.704343 5.171934 1.078273 3.799929 3.162446 4.563411 4.438658 5.702909 5.607371 6.138783 2.669228 3.863256 4.836261 5.853930 5.770915 3.194886 4.723486 3.478573 4.976444 5.976699 5.733649 4.351732 0.000000 8.317540 6.699123 5.329343 3.134548 2.100528 2.156261 5.448329 5.447699 4.482577 6.906319 4.636260 5.511647 3.146043 5.551244 1.079308 6.771091 5.003372 7.430422 5.867633 7.023352 5.657247 4.587575 7.198977 7.200789 7.636949 4.919424 5.203179 3.573027 4.644349 5.983112 6.309193 6.949501 4.175043 0.000000 4.887368 4.355393 2.524756 4.690036 5.737717 6.044624 6.121562 4.577264 3.943128 6.842104 6.853982 6.717915 4.936272 2.145561 6.407427 1.083589 3.397026 2.152710 3.870421 3.387447 4.484687 4.412423 6.720831 7.907038 6.748104 6.709080 7.913078 6.833932 6.638714 7.796978 6.494351 3.467109 4.556898 7.369597 0.000000 4.869734 4.611067 2.759445 2.704158 2.607798 4.191187 4.993749 4.150987 2.638966 6.395550 5.405064 4.788294 3.712495 2.169087 3.574399 3.412482 1.080862 3.881237 2.136890 3.378154 4.741780 2.210430 6.817802 7.130619 6.557748 5.825897 6.318696 4.799988 4.042844 5.756959 4.843985 4.466356 4.366861 4.188479 4.302944 0.000000 2.876113 6.508533 4.487697 6.336234 7.046478 7.474269 8.233647 6.754539 5.784649 9.107475 8.937699 8.552389 6.636105 3.397347 7.653820 2.148510 3.883398 1.082706 3.403055 2.156287 6.819389 5.950413 9.104809 10.143882 8.962795 8.899598 10.001675 8.722007 8.267129 9.645302 8.252875 5.656533 6.457069 8.430851 2.485532 4.963900 0.000000 2.874344 6.649466 4.597347 5.021505 4.828980 6.058351 7.400823 6.441637 4.958208 8.743045 7.851707 7.104051 5.763698 3.390397 5.488463 3.869729 2.149274 3.403668 1.082799 2.151188 6.961492 4.532039 9.143684 9.516981 8.785612 8.225570 8.764050 7.211836 6.341736 8.052805 6.994168 6.287448 6.304198 5.845210 4.953208 2.451378 4.298091 0.000000 C14H18ClN3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 277.6216999999998 AuxInfo=1/0/N:10,11,12,18,19,16,17,15,13,20,14,8,9,7,1,6,5,4,2,3/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.2,17.2/rA:38ClOONN2N2CCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s4;;;s2s7;s3s4s8;s7;s7;s7;s4s6;s3;s5s6;s14;s14;s16;s17;s1s18s19;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s2;s13;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5869906 0.1591861 0.1390909 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= 571 571 571 571 571 MxSgAt= 38 MxSgA2= 38. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 576 A 556 A 556 881 576 78 78 1712.0573375820 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0446957193 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 576 A 556 A 556 881 576 78 78 1714.0194789113 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0448337218 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 576 A 556 A 556 881 576 78 78 1714.3887889236 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0451445297 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 576 A 556 A 556 881 576 78 78 1709.7697831133 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0443501808 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 576 A 556 A 556 881 576 78 78 1709.5667025419 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0441803397 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 576 A 556 A 556 881 576 78 78 1712.6185916079 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0446479174 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 576 A 556 A 556 881 576 78 78 1713.3758905875 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0448424122 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 576 A 556 A 556 881 576 78 78 1714.2007878921 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0448644153 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 576 A 556 A 556 881 576 78 78 1714.0169034772 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0448749850 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 576 A 556 A 556 881 576 78 78 1713.5511433800 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0448443101 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 576 A 556 A 556 881 576 78 78 1713.4269579964 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0448469249 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 576 A 556 A 556 881 576 78 78 1713.3943356858 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0448501344 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 576 A 556 A 556 881 576 78 78 1713.3357897030 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0448453554 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 576 A 556 A 556 881 576 78 78 1713.2726916852 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0448428145 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 576 A 556 A 556 881 576 78 78 1713.2499945566 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0448431474 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 576 A 556 A 556 881 576 78 78 1713.2298066912 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0448423208 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 576 A 556 A 556 881 576 78 78 1713.2255516830 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0448429350 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= 556 RedAO= T EigKep= 1.50D-06 NBF= 556 NBsUse= 554 1.00D-06 EigRej= 9.93D-07 NBFU= 554 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= 571 571 571 571 571 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1319.00565967383 -1319.21383007336 -0.208170399537 -1319.50338186369 -0.289551790321 -1319.52310609234 -0.019724228653 -1319.53428476713 -0.011178674788 -1319.53471995053 -0.000435183400 -1319.53476947917 -0.000049528642 -1319.53477253136 -0.000003052191 -1319.53477272714 -0.000000195779 -1319.53477276364 -0.000000036503 -1319.53477276553 -0.000000001887 -1319.53477276575 -0.000000000222 -1319.53477276585 -0.000000000097 -1319.53477276573 0.000000000116 -1319.53477276592 -0.000000000186 -1319.53477277 15 1.315357725892e+03 -6.549057719927e+03 2.186953304368e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774194403 LenY= 3773862051 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. 7.83482207e-01 -8.22737016e-01 -4.76899978e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 17 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 1 1 -0.015080974 0.001576866 0.002510185 -0.001907546 -0.013635868 -0.001017691 0.004535482 -0.005682081 -0.010172346 0.000875561 -0.008611766 -0.005993075 -0.002305654 -0.002240586 0.018248274 0.001820101 0.014173005 -0.006010114 0.001970521 0.000549419 0.001103637 0.003800638 0.011280129 -0.000838826 0.004561372 -0.003672193 0.007164791 0.004176796 -0.003382337 -0.001869454 0.001934523 0.005830503 0.000274697 -0.000799356 -0.001286450 0.005847135 0.001090757 -0.005168600 -0.015943453 -0.007228800 0.000462780 0.001373031 0.000263246 0.013552084 0.010058127 0.000893933 -0.001979127 -0.004320557 0.002858399 0.002295572 0.004923581 -0.002641100 -0.001822215 -0.004140553 -0.000877713 0.002011524 0.004512784 0.007655637 -0.000893703 -0.001288597 -0.001906520 -0.001084418 0.001026774 0.000143291 -0.000328465 -0.002327589 -0.000503744 0.000733928 -0.001644347 0.001202305 0.000552795 0.001264983 -0.001823625 -0.001008096 0.000106032 -0.000601837 -0.000046701 -0.001608117 0.001409838 -0.000709445 0.000812481 -0.001693800 0.000273471 -0.000114219 -0.000921900 0.001083487 -0.000470673 0.001936475 0.000022657 0.000172019 -0.000935417 -0.001423859 -0.001257966 -0.002175621 -0.000223528 -0.000847118 -0.000188931 -0.001329811 0.000764586 0.000036938 0.000364793 0.000530676 0.001548706 -0.000065363 -0.000325766 0.000989491 -0.000395309 -0.001004142 -0.001221629 -0.000108789 -0.000332350 -0.000889845 0.000335699 0.000833160 0.018248274 0.004656825 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1319.53823691781 -1319.53823867356 -0.000001755747 -1319.53823868569 -0.000000012131 -1319.53823869134 -0.000000005651 -1319.53823869194 -0.000000000598 -1319.53823869201 -0.000000000077 -1319.53823869205 -0.000000000033 -1319.53823869 7 1.314787443121e+03 -6.520469998305e+03 2.172966614023e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774194403 LenY= 3773862051 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) PT98310S Sun Aug 29 01:06:58 2021 6.85530588e-01 -7.25371035e-01 -4.24795269e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1319.5382387 6.638E-9 8.193E-6 -4.2275888,-6.5410005,10.7685893,0.8703012,1.3081779,5.8876188 C01 [X(C14H18Cl1N3O2)] 0.707084 -0.6320814 -0.526376 0.000010808 0.000005393 -0.000011105 -0.000007966 0.000000085 -0.000003348 -0.000004696 0.000004434 -0.000002326 -0.000004740 0.000008720 0.000023152 -0.000002372 -0.000019482 0.000012854 0.000001999 0.000025054 -0.000000292 -0.000001683 -0.000008382 0.000005390 0.000018324 -0.000000702 0.000002458 -0.000008755 -0.000005474 -0.000003875 0.000000353 0.000001294 0.000002905 0.000001121 -0.000000116 0.000003585 -0.000001015 -0.000001224 -0.000002781 0.000005584 -0.000014262 -0.000021924 0.000022570 -0.000000963 -0.000007909 0.000009867 0.000009760 0.000017649 -0.000009808 0.000003805 -0.000007955 0.000001574 0.000005565 -0.000002336 0.000017020 0.000005567 -0.000012831 0.000005078 0.000001494 -0.000007015 -0.000033711 0.000008953 0.000004975 -0.000001854 0.000003408 0.000001486 -0.000004150 -0.000002544 0.000002040 0.000000802 -0.000002285 -0.000001324 0.000000356 -0.000004283 0.000003058 -0.000004219 -0.000005261 -0.000002406 0.000001224 -0.000001546 0.000003875 0.000001630 -0.000005180 0.000007744 -0.000001747 -0.000003938 0.000005873 -0.000006708 -0.000006416 0.000001670 -0.000000984 -0.000008157 0.000002343 -0.000006129 -0.000007889 -0.000002642 -0.000002358 0.000000204 -0.000005641 0.000002840 0.000005416 0.000005128 0.000001338 -0.000003853 0.000008229 0.000001721 0.000006403 -0.000006991 -0.000001973 -0.000003029 0.000000402 0.000000971 0.000007714 -0.000010801 -0.000000312 0.000001720 -0.000001313 277.6216999999998 AuxInfo=1/0/N:10,11,12,18,19,16,17,15,13,20,14,8,9,7,1,6,5,4,2,3/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.2,17.2/rA:38ClOONN2N2CCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s4;;;s2s7;s3s4s8;s7;s7;s7;s4s6;s3;s5s6;s14;s14;s16;s17;s1s18s19;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s2;s13;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-BELVIS25 PAULAPLA Optimization triadimenol_RS CONF5 octanol EM64L-G16RevC.01 108 C1[X(C14H18ClN3O2)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 277.6216999999998 AuxInfo=1/0/N:10,11,12,18,19,16,17,15,13,20,14,8,9,7,1,6,5,4,2,3/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.2,17.2/rA:38ClOONN2N2CCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s4;;;s2s7;s3s4s8;s7;s7;s7;s4s6;s3;s5s6;s14;s14;s16;s17;s1s18s19;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s2;s13;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization triadimenol_RS CONF5 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 35 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 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 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 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 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/paulapla/almacen/ADAMA/censo_results/triadimenol_RS/octanol/CONF5/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 2 3 3 4 4 4 5 6 6 7 7 7 7 8 8 9 10 10 10 11 11 11 12 12 12 13 14 14 15 16 16 17 17 18 18 19 19 20 8 32 9 14 5 9 13 15 13 15 8 10 11 12 9 21 22 23 24 25 26 27 28 29 30 31 33 16 17 34 18 35 19 36 20 37 20 38 1.7681 1.4303 0.9659 1.4221 1.3793 1.3611 1.4581 1.3483 1.3199 1.3231 1.3636 1.554 1.5432 1.5412 1.5385 1.5454 1.0986 1.0897 1.0952 1.0938 1.0908 1.0942 1.0939 1.0898 1.0935 1.094 1.0931 1.0783 1.3967 1.3943 1.0793 1.3888 1.0836 1.3962 1.0809 1.393 1.0827 1.3877 1.0828 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 8 9 5 5 9 4 13 8 8 8 10 10 11 2 2 2 7 7 9 3 3 3 4 4 8 7 7 7 23 23 24 7 7 7 26 26 27 7 7 7 29 29 30 4 4 6 3 3 16 5 5 6 14 14 18 14 14 19 16 16 20 17 17 20 1 1 18 2 3 4 4 4 5 6 7 7 7 7 7 7 8 8 8 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 32 14 9 13 13 15 15 10 11 12 11 12 12 7 9 21 9 21 21 4 8 22 8 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 6 33 33 16 17 17 6 34 34 18 35 35 19 36 36 20 37 37 20 38 38 18 19 19 107.9326 120.6128 121.3446 109.7042 128.9511 102.6477 103.1412 107.288 111.2672 111.4594 107.5776 109.3401 109.7844 108.0611 106.3026 109.7185 117.0532 108.282 107.2905 109.1403 104.6472 111.317 114.5455 107.0301 110.2202 111.1298 109.5486 111.8961 107.8687 108.1316 108.134 111.481 109.0569 112.9938 107.5846 108.5382 106.9507 111.7866 109.7798 111.3107 107.4012 108.4883 107.9188 109.9132 122.9866 127.0994 114.8759 124.7161 120.407 114.5926 121.8911 123.5156 120.1831 119.2362 120.5803 119.413 121.8983 118.687 119.1145 120.251 120.6344 119.7155 119.6918 120.5919 119.3293 119.5066 121.164 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 32 32 32 14 14 14 9 9 9 13 5 5 5 13 13 13 5 5 9 9 4 4 15 15 13 13 10 10 10 11 11 11 12 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 2 2 2 7 7 7 21 21 21 3 3 17 17 3 3 16 16 14 14 35 35 14 14 36 36 16 16 37 37 17 17 38 38 2 2 2 3 3 3 3 3 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 7 7 7 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 8 8 8 9 9 9 14 14 5 5 9 9 9 9 9 9 13 13 13 13 15 15 13 13 15 15 8 8 8 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 9 9 9 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 7 9 21 4 8 22 16 17 15 15 3 8 22 3 8 22 6 33 6 33 6 34 4 33 5 34 2 9 21 2 9 21 2 9 21 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 3 4 22 3 4 22 3 4 22 18 35 18 35 19 36 19 36 20 37 20 37 20 38 20 38 1 19 1 19 1 18 1 18 -178.2864 55.2861 -60.4217 -77.1605 159.8009 40.758 -174.1216 6.2556 179.7035 -0.3276 126.9823 -116.0972 6.4013 -52.9801 63.9404 -173.5611 0.2362 -179.4511 -179.7979 0.5148 0.3213 -179.9629 -0.0359 179.6352 -0.1883 -179.8989 51.9335 171.8059 -66.8489 169.3554 -70.7721 50.573 -67.7378 52.1346 173.4798 56.1517 175.2492 -64.839 -63.6554 55.4421 175.3539 177.1694 -63.733 56.1788 -51.3232 -169.9713 71.2347 65.9228 -52.7253 -171.5193 -175.1865 66.1654 -52.6286 -67.9418 172.9802 53.5577 173.6094 54.5313 -64.8912 55.8093 -63.2688 177.3087 -58.1918 -177.6588 61.5889 -178.9934 61.5396 -59.2127 59.1445 -60.3226 178.9252 179.8661 0.1077 -0.4934 179.7482 -179.7296 0.744 0.6672 -178.8592 0.0543 -179.8148 179.8093 -0.0597 -0.4056 179.918 179.1361 -0.5403 -179.9255 0.2072 -0.0569 -179.9242 -179.8974 -0.0304 -0.224 179.6431 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00196 0.00307 0.00338 0.00387 0.00395 0.00483 0.00720 0.00977 0.01273 0.01528 0.01741 0.01795 0.02050 0.02380 0.02409 0.02649 0.02736 0.02872 0.02995 0.03191 0.03674 0.04137 0.04399 0.04490 0.04548 0.04561 0.04582 0.04671 0.04735 0.05058 0.05311 0.05803 0.05888 0.06352 0.06546 0.07249 0.07594 0.08316 0.10726 0.11000 0.11509 0.11611 0.11845 0.11854 0.11864 0.12384 0.12568 0.13090 0.13377 0.14099 0.14441 0.14549 0.15356 0.15475 0.16126 0.16308 0.16859 0.17555 0.17865 0.18479 0.19264 0.19359 0.20169 0.20725 0.21417 0.23237 0.24150 0.24972 0.25510 0.26899 0.27482 0.27848 0.28785 0.30527 0.31163 0.32075 0.32879 0.33032 0.33083 0.33211 0.33313 0.33336 0.33532 0.33818 0.34085 0.34160 0.34470 0.34990 0.35638 0.35940 0.35984 0.36172 0.36260 0.36935 0.37352 0.37596 0.40315 0.40488 0.41977 0.44638 0.46099 0.46881 0.49100 0.50218 0.50605 0.51746 0.56074 0.56762 Angle between quadratic step and forces= 75.02 degrees. 1 2 0.00042226 0.00000010 0.00000007 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 3.34118 2.70283 1.82534 2.68745 2.60647 2.57209 2.75535 2.54797 2.49422 2.50023 2.57676 2.93670 2.91621 2.91242 2.90729 2.92031 2.07614 2.05929 2.06971 2.06699 2.06128 2.06778 2.06719 2.05942 2.06647 2.06739 2.06571 2.03764 2.63944 2.63480 2.03960 2.62446 2.04769 2.63836 2.04253 2.63231 2.04602 2.62239 2.04619 1.88378 2.10509 2.11786 1.91470 2.25062 1.79154 1.80015 1.87253 1.94198 1.94533 1.87758 1.90835 1.91610 1.88602 1.85533 1.91495 2.04296 1.88988 1.87257 1.90486 1.82644 1.94285 1.99920 1.86803 1.92371 1.93958 1.91198 1.95295 1.88266 1.88725 1.88729 1.94571 1.90340 1.97211 1.87771 1.89435 1.86664 1.95104 1.91602 1.94274 1.87450 1.89348 1.88354 1.91835 2.14652 2.21830 2.00496 2.17671 2.10150 2.00002 2.12740 2.15575 2.09759 2.08106 2.10452 2.08415 2.12753 2.07148 2.07894 2.09878 2.10547 2.08943 2.08902 2.10473 2.08269 2.08578 2.11471 -3.11168 0.96493 -1.05456 -1.34670 2.78905 0.71136 -3.03900 0.10918 3.13642 -0.00572 2.21626 -2.02628 0.11172 -0.92468 1.11597 -3.02921 0.00412 -3.13201 -3.13807 0.00899 0.00561 -3.14095 -0.00063 3.13523 -0.00329 -3.13983 0.90641 2.99858 -1.16673 2.95581 -1.23521 0.88267 -1.18225 0.90992 3.02779 0.98003 3.05868 -1.13165 -1.11100 0.96765 3.06050 3.09219 -1.11235 0.98050 -0.89576 -2.96656 1.24328 1.15057 -0.92023 -2.99358 -3.05758 1.15480 -0.91854 -1.18581 3.01907 0.93476 3.03005 0.95175 -1.13256 0.97406 -1.10425 3.09462 -1.01564 -3.10073 1.07493 -3.12402 1.07407 -1.03346 1.03227 -1.05283 3.12283 3.13926 0.00188 -0.00861 3.13720 -3.13687 0.01299 0.01164 -3.12168 0.00095 -3.13836 3.13827 -0.00104 -0.00708 3.14016 3.12651 -0.00943 -3.14029 0.00362 -0.00099 -3.14027 -3.13980 -0.00053 -0.00391 3.13536 -0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00002 0.00002 0.00002 0.00002 -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 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 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 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 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0.00002 0.00001 0.00001 0.00001 0.00001 -0.00003 0.00003 -0.00002 0.00000 -0.00002 0.00002 -0.00000 0.00004 -0.00001 -0.00003 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00002 0.00001 -0.00003 0.00004 -0.00003 -0.00001 0.00003 -0.00003 0.00000 0.00002 0.00004 -0.00006 0.00023 0.00016 0.00027 0.00008 0.00004 0.00007 0.00014 0.00018 -0.00012 -0.00001 0.00075 0.00070 0.00075 0.00061 0.00056 0.00061 -0.00002 0.00004 0.00010 0.00017 0.00004 -0.00002 0.00004 -0.00003 -0.00005 0.00001 -0.00008 -0.00010 -0.00012 -0.00010 -0.00013 -0.00014 -0.00009 -0.00012 -0.00013 -0.00005 -0.00004 -0.00003 0.00001 0.00002 0.00003 -0.00004 -0.00002 -0.00002 -0.00005 -0.00007 -0.00007 -0.00006 -0.00007 -0.00008 -0.00004 -0.00005 -0.00006 0.00020 0.00014 0.00015 0.00017 0.00012 0.00013 0.00015 0.00010 0.00011 -0.00025 -0.00021 -0.00026 -0.00028 -0.00024 -0.00029 -0.00031 -0.00027 -0.00032 0.00007 0.00007 0.00004 0.00003 -0.00007 -0.00014 -0.00003 -0.00010 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00001 0.00007 0.00006 -0.00002 -0.00002 -0.00003 -0.00003 0.00003 0.00002 0.00003 0.00003 -0.00008 0.00002 0.00000 -0.00002 -0.00004 -0.00002 0.00006 0.00003 0.00004 0.00005 0.00003 -0.00003 0.00000 0.00001 -0.00001 0.00005 -0.00000 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00000 0.00000 0.00001 0.00001 -0.00000 0.00002 0.00001 -0.00000 -0.00002 0.00000 0.00001 0.00000 0.00004 0.00001 0.00002 0.00001 0.00002 -0.00002 0.00002 0.00003 -0.00005 -0.00001 -0.00001 0.00002 -0.00006 0.00000 -0.00000 -0.00000 0.00004 0.00003 -0.00008 0.00001 0.00008 0.00002 -0.00006 -0.00003 -0.00007 0.00002 0.00008 -0.00001 0.00000 0.00002 0.00000 -0.00001 0.00000 -0.00002 0.00001 -0.00002 0.00001 -0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 -0.00003 0.00003 -0.00002 0.00000 -0.00002 0.00002 -0.00000 0.00004 -0.00001 -0.00003 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00002 0.00001 -0.00003 0.00004 -0.00003 -0.00001 0.00003 -0.00003 0.00000 0.00002 0.00004 -0.00006 0.00023 0.00016 0.00027 0.00008 0.00004 0.00007 0.00014 0.00018 -0.00012 -0.00001 0.00075 0.00070 0.00075 0.00061 0.00056 0.00061 -0.00002 0.00004 0.00010 0.00017 0.00004 -0.00002 0.00004 -0.00003 -0.00005 0.00001 -0.00008 -0.00010 -0.00012 -0.00010 -0.00013 -0.00014 -0.00009 -0.00012 -0.00013 -0.00005 -0.00004 -0.00003 0.00001 0.00002 0.00003 -0.00004 -0.00002 -0.00002 -0.00005 -0.00007 -0.00007 -0.00006 -0.00007 -0.00008 -0.00004 -0.00005 -0.00006 0.00020 0.00014 0.00015 0.00017 0.00012 0.00013 0.00015 0.00010 0.00011 -0.00025 -0.00021 -0.00026 -0.00028 -0.00024 -0.00029 -0.00031 -0.00027 -0.00032 0.00007 0.00007 0.00004 0.00003 -0.00007 -0.00014 -0.00003 -0.00010 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00001 0.00007 0.00006 -0.00002 -0.00002 -0.00003 -0.00003 0.00003 0.00002 0.00003 0.00003 3.34110 2.70285 1.82534 2.68743 2.60643 2.57207 2.75541 2.54799 2.49426 2.50028 2.57679 2.93667 2.91622 2.91244 2.90728 2.92036 2.07614 2.05931 2.06972 2.06700 2.06129 2.06779 2.06720 2.05942 2.06647 2.06740 2.06572 2.03764 2.63946 2.63481 2.03959 2.62445 2.04769 2.63837 2.04253 2.63235 2.04603 2.62241 2.04620 1.88380 2.10507 2.11788 1.91473 2.25057 1.79153 1.80015 1.87255 1.94192 1.94533 1.87758 1.90834 1.91614 1.88606 1.85525 1.91495 2.04304 1.88990 1.87251 1.90483 1.82637 1.94287 1.99928 1.86802 1.92371 1.93960 1.91199 1.95294 1.88267 1.88723 1.88730 1.94569 1.90341 1.97210 1.87772 1.89435 1.86665 1.95106 1.91603 1.94271 1.87454 1.89346 1.88354 1.91833 2.14654 2.21830 2.00500 2.17670 2.10147 2.00002 2.12740 2.15575 2.09760 2.08107 2.10451 2.08417 2.12754 2.07145 2.07898 2.09875 2.10546 2.08946 2.08898 2.10473 2.08271 2.08582 2.11465 -3.11146 0.96509 -1.05429 -1.34663 2.78909 0.71143 -3.03885 0.10936 3.13630 -0.00573 2.21701 -2.02558 0.11247 -0.92406 1.11653 -3.02861 0.00410 -3.13197 -3.13796 0.00916 0.00564 -3.14096 -0.00059 3.13520 -0.00334 -3.13982 0.90633 2.99847 -1.16685 2.95571 -1.23533 0.88253 -1.18234 0.90980 3.02767 0.97998 3.05864 -1.13168 -1.11099 0.96767 3.06054 3.09215 -1.11238 0.98049 -0.89581 -2.96662 1.24321 1.15051 -0.92030 -2.99366 -3.05762 1.15475 -0.91860 -1.18561 3.01922 0.93491 3.03022 0.95187 -1.13244 0.97420 -1.10415 3.09473 -1.01588 -3.10094 1.07467 -3.12430 1.07383 -1.03375 1.03196 -1.05310 3.12252 3.13933 0.00195 -0.00858 3.13723 -3.13694 0.01285 0.01162 -3.12178 0.00093 -3.13836 3.13826 -0.00104 -0.00708 3.14015 3.12658 -0.00937 -3.14031 0.00360 -0.00102 -3.14030 -3.13978 -0.00051 -0.00388 3.13540 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000004 0.002632 0.000422 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.489777e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 576 A 556 A 556 881 576 78 78 1713.2255516830 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0448429350 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 8.060875 0.000000 5.911969 2.665764 0.000000 7.094980 3.714497 2.346955 0.000000 7.281621 4.687449 3.459008 1.361089 0.000000 8.053689 5.710315 4.168806 2.187161 2.258183 0.000000 9.395147 2.416387 3.799724 3.176856 3.784165 4.740290 0.000000 8.138390 1.430276 2.349905 2.527084 3.556693 4.382900 1.554035 0.000000 6.818851 2.382168 1.422135 1.458066 2.458291 3.609519 2.643424 1.545359 0.000000 10.543021 2.753480 4.824568 4.603952 5.313767 6.045628 1.543194 2.494359 3.931102 0.000000 9.987146 3.779707 4.465610 3.069687 3.480669 3.920919 1.541188 2.554946 3.253354 2.488618 0.000000 9.326322 2.996516 4.355653 3.666029 3.817874 5.377405 1.538473 2.555634 3.078313 2.514136 2.519383 0.000000 7.581664 4.512345 2.981957 1.348326 2.215417 1.323064 3.886344 3.235614 2.532934 5.134345 3.386913 4.702648 0.000000 4.536879 3.789826 1.379285 3.058307 3.831783 4.662515 5.007412 3.647256 2.433649 6.109301 5.643232 5.295944 3.700800 0.000000 7.842845 5.725816 4.316905 2.093171 1.319887 1.363564 4.621566 4.459795 3.495396 6.079937 3.910918 4.861003 2.104787 4.660902 0.000000 4.025107 4.517501 2.339672 4.314702 5.171862 5.700974 6.101579 4.623413 3.664801 7.020286 6.795451 6.501870 4.713772 1.396733 5.881967 0.000000 4.034326 4.629564 2.457010 3.192064 3.449583 4.656461 5.463637 4.361530 2.901465 6.750111 5.987734 5.428088 4.012967 1.394279 4.306620 2.422028 0.000000 2.734809 5.786102 3.628781 5.362637 6.007704 6.580296 7.359882 5.929780 4.841463 8.334987 8.035017 7.610528 5.763038 2.414573 6.662319 1.388806 2.800694 0.000000 2.732898 5.875450 3.705814 4.511511 4.611212 5.703015 6.843541 5.730531 4.294255 8.112223 7.368707 6.718619 5.209028 2.409414 5.326090 2.786936 1.396162 2.422127 0.000000 1.768078 6.353187 4.144427 5.428442 5.760465 6.568974 7.664819 6.380630 5.078399 8.802969 8.269651 7.689309 5.959465 2.768803 6.411179 2.398257 2.407445 1.392956 1.387711 0.000000 8.456086 2.076795 2.548071 2.760485 3.979269 4.212089 2.166384 1.098648 2.145786 2.758162 2.699663 3.487896 2.990473 3.924677 4.620379 4.716237 4.828431 6.082152 6.172858 6.689210 0.000000 6.625891 2.644424 2.082483 2.060138 2.491191 4.214842 2.902230 2.177097 1.089732 4.233463 3.678317 2.754156 3.353558 2.639658 3.749187 3.950940 2.688772 4.950977 4.016624 4.961558 3.057281 0.000000 10.768880 3.032972 4.903258 4.803549 5.694066 6.038066 2.190790 2.704795 4.215382 1.095243 2.765264 3.479042 5.070520 6.259827 6.313327 7.040091 7.064147 8.405076 8.429167 9.008489 2.516411 4.752542 0.000000 11.464841 3.790661 5.802617 5.279981 5.800119 6.533441 2.169669 3.454607 4.780333 1.093806 2.672425 2.774068 5.784992 7.063295 6.487038 8.042150 7.593750 9.339912 8.960515 9.735067 3.724371 4.987912 1.769502 0.000000 10.449382 2.457915 4.937085 5.144112 5.878223 6.818208 2.196984 2.786724 4.199657 1.090785 3.461416 2.746842 5.815457 6.147147 6.788963 6.959773 6.827709 8.238870 8.130405 8.745080 3.207093 4.357844 1.770010 1.768872 0.000000 10.169788 4.018200 4.509079 3.252953 3.920009 3.756710 2.192642 2.751160 3.537576 2.788709 1.094223 3.483490 3.155285 5.757152 4.121611 6.778847 6.276338 8.065816 7.652977 8.434284 2.437024 4.221259 2.617434 3.083692 3.810191 0.000000 10.993128 4.550152 5.522045 4.088064 4.292933 4.746869 2.161673 3.489553 4.272054 2.642201 1.093911 2.794123 4.388313 6.688960 4.643373 7.857617 6.970832 9.090899 8.340742 9.289486 3.665904 4.562098 3.012436 2.357050 3.647615 1.765563 0.000000 9.502279 4.248747 4.370317 2.499411 2.576881 3.145139 2.207966 2.927933 3.080451 3.465447 1.089798 2.743625 2.871753 5.373414 2.917780 6.621744 5.499601 7.762380 6.834256 7.839674 3.175281 3.406038 3.806028 3.656380 4.342996 1.772921 1.754831 0.000000 8.750639 3.526301 4.200992 3.162880 2.988790 4.817975 2.193518 2.886921 2.840773 3.481250 2.749606 1.093527 4.312760 4.948828 4.086431 6.260698 4.829371 7.263001 6.074526 7.168501 3.830849 2.319969 4.344062 3.746412 3.789786 3.748458 3.137353 2.522045 0.000000 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5.607371 6.138783 2.669228 3.863256 4.836261 5.853930 5.770915 3.194886 4.723486 3.478573 4.976444 5.976699 5.733649 4.351732 0.000000 8.317540 6.699123 5.329343 3.134548 2.100528 2.156261 5.448329 5.447699 4.482577 6.906319 4.636260 5.511647 3.146043 5.551244 1.079308 6.771091 5.003372 7.430422 5.867633 7.023352 5.657247 4.587575 7.198977 7.200789 7.636949 4.919424 5.203179 3.573027 4.644349 5.983112 6.309193 6.949501 4.175043 0.000000 4.887368 4.355393 2.524756 4.690036 5.737717 6.044624 6.121562 4.577264 3.943128 6.842104 6.853982 6.717915 4.936272 2.145561 6.407427 1.083589 3.397026 2.152710 3.870421 3.387447 4.484687 4.412423 6.720831 7.907038 6.748104 6.709080 7.913078 6.833932 6.638714 7.796978 6.494351 3.467109 4.556898 7.369597 0.000000 4.869734 4.611067 2.759445 2.704158 2.607798 4.191187 4.993749 4.150987 2.638966 6.395550 5.405064 4.788294 3.712495 2.169087 3.574399 3.412482 1.080862 3.881237 2.136890 3.378154 4.741780 2.210430 6.817802 7.130619 6.557748 5.825897 6.318696 4.799988 4.042844 5.756959 4.843985 4.466356 4.366861 4.188479 4.302944 0.000000 2.876113 6.508533 4.487697 6.336234 7.046478 7.474269 8.233647 6.754539 5.784649 9.107475 8.937699 8.552389 6.636105 3.397347 7.653820 2.148510 3.883398 1.082706 3.403055 2.156287 6.819389 5.950413 9.104809 10.143882 8.962795 8.899598 10.001675 8.722007 8.267129 9.645302 8.252875 5.656533 6.457069 8.430851 2.485532 4.963900 0.000000 2.874344 6.649466 4.597347 5.021505 4.828980 6.058351 7.400823 6.441637 4.958208 8.743045 7.851707 7.104051 5.763698 3.390397 5.488463 3.869729 2.149274 3.403668 1.082799 2.151188 6.961492 4.532039 9.143684 9.516981 8.785612 8.225570 8.764050 7.211836 6.341736 8.052805 6.994168 6.287448 6.304198 5.845210 4.953208 2.451378 4.298091 0.000000 C14H18ClN3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 277.6216999999998 AuxInfo=1/0/N:10,11,12,18,19,16,17,15,13,20,14,8,9,7,1,6,5,4,2,3/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.2,17.2/rA:38ClOONN2N2CCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s4;;;s2s7;s3s4s8;s7;s7;s7;s4s6;s3;s5s6;s14;s14;s16;s17;s1s18s19;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s2;s13;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5869906 0.1591861 0.1390909 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= 556 RedAO= T EigKep= 1.50D-06 NBF= 556 NBsUse= 554 1.00D-06 EigRej= 9.93D-07 NBFU= 554 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= 571 571 571 571 571 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1319.53823869202 -1319.53823869 1 1.314787441188e+03 -6.520469986248e+03 2.172966603899e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774194403 LenY= 3773862051 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 9.8629, EpsInf= 2.0435) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 11759 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 3774873600 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= 820000000 NMat= 114 IRICut= 285 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 3.71D-14 1.00D-09 XBig12= 2.04D+02 7.22D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 3.71D-14 1.00D-09 XBig12= 3.86D+01 1.21D+00. 114 vectors produced by pass 2 Test12= 3.71D-14 1.00D-09 XBig12= 3.41D-01 5.03D-02. 114 vectors produced by pass 3 Test12= 3.71D-14 1.00D-09 XBig12= 1.59D-03 3.72D-03. 114 vectors produced by pass 4 Test12= 3.71D-14 1.00D-09 XBig12= 4.26D-06 2.56D-04. 96 vectors produced by pass 5 Test12= 3.71D-14 1.00D-09 XBig12= 7.21D-09 1.04D-05. 40 vectors produced by pass 6 Test12= 3.71D-14 1.00D-09 XBig12= 9.47D-12 2.98D-07. 3 vectors produced by pass 7 Test12= 3.71D-14 1.00D-09 XBig12= 1.23D-14 1.09D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 709 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 271.05 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 309.811 3.982 255.568 -6.910 24.591 247.786 321.287 4.249 282.604 -9.263 32.023 292.297 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT66996.399S Sun Aug 29 02:18:09 2021 6.85529415e-01 -7.25370957e-01 -4.24795599e-01 3.09811080e+02 3.98205102e+00 2.55567673e+02 -6.91006435e+00 2.45911121e+01 2.47786173e+02 -9.5474 0.0012 0.0016 0.0021 5.1869 9.2970 23.6004 41.0408 46.8169 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.1087 40.9384 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0.000005421 0.000018326 -0.000000757 0.000002436 -0.000008837 -0.000005485 -0.000003894 0.000000355 0.000001295 0.000002900 0.000001124 -0.000000122 0.000003584 -0.000001019 -0.000001218 -0.000002784 0.000005604 -0.000014173 -0.000021945 0.000022594 -0.000000981 -0.000007938 0.000009868 0.000009753 0.000017607 -0.000009856 0.000003797 -0.000007980 0.000001523 0.000005568 -0.000002297 0.000017002 0.000005583 -0.000012808 0.000005062 0.000001491 -0.000007030 -0.000033619 0.000008947 0.000004957 -0.000001852 0.000003422 0.000001474 -0.000004152 -0.000002553 0.000002071 0.000000802 -0.000002285 -0.000001328 0.000000356 -0.000004282 0.000003059 -0.000004221 -0.000005265 -0.000002406 0.000001225 -0.000001544 0.000003866 0.000001629 -0.000005181 0.000007744 -0.000001753 -0.000003933 0.000005877 -0.000006709 -0.000006415 0.000001670 -0.000000986 -0.000008157 0.000002340 -0.000006129 -0.000007890 -0.000002643 -0.000002350 0.000000210 -0.000005638 0.000002838 0.000005406 0.000005120 0.000001339 -0.000003858 0.000008232 0.000001726 0.000006403 -0.000006987 -0.000001956 -0.000003020 0.000000415 0.000000985 0.000007718 -0.000010788 -0.000000305 0.000001718 -0.000001318 277.6216999999998 AuxInfo=1/0/N:10,11,12,18,19,16,17,15,13,20,14,8,9,7,1,6,5,4,2,3/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.2,17.2/rA:38ClOONN2N2CCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s4;;;s2s7;s3s4s8;s7;s7;s7;s4s6;s3;s5s6;s14;s14;s16;s17;s1s18s19;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s2;s13;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 29-Aug-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C14H18ClN3O2)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 277.6216999999998 AuxInfo=1/0/N:10,11,12,18,19,16,17,15,13,20,14,8,9,7,1,6,5,4,2,3/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.2,17.2/rA:38ClOONN2N2CCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s4;;;s2s7;s3s4s8;s7;s7;s7;s4s6;s3;s5s6;s14;s14;s16;s17;s1s18s19;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s2;s13;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/triadimenol_RS/octanol/CONF5/ #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 triadimenol_RS CONF5 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 35 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 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 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 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 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 576 A 556 A 556 881 576 78 78 1713.2255516830 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0448429350 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 8.060875 0.000000 5.911969 2.665764 0.000000 7.094980 3.714497 2.346955 0.000000 7.281621 4.687449 3.459008 1.361089 0.000000 8.053689 5.710315 4.168806 2.187161 2.258183 0.000000 9.395147 2.416387 3.799724 3.176856 3.784165 4.740290 0.000000 8.138390 1.430276 2.349905 2.527084 3.556693 4.382900 1.554035 0.000000 6.818851 2.382168 1.422135 1.458066 2.458291 3.609519 2.643424 1.545359 0.000000 10.543021 2.753480 4.824568 4.603952 5.313767 6.045628 1.543194 2.494359 3.931102 0.000000 9.987146 3.779707 4.465610 3.069687 3.480669 3.920919 1.541188 2.554946 3.253354 2.488618 0.000000 9.326322 2.996516 4.355653 3.666029 3.817874 5.377405 1.538473 2.555634 3.078313 2.514136 2.519383 0.000000 7.581664 4.512345 2.981957 1.348326 2.215417 1.323064 3.886344 3.235614 2.532934 5.134345 3.386913 4.702648 0.000000 4.536879 3.789826 1.379285 3.058307 3.831783 4.662515 5.007412 3.647256 2.433649 6.109301 5.643232 5.295944 3.700800 0.000000 7.842845 5.725816 4.316905 2.093171 1.319887 1.363564 4.621566 4.459795 3.495396 6.079937 3.910918 4.861003 2.104787 4.660902 0.000000 4.025107 4.517501 2.339672 4.314702 5.171862 5.700974 6.101579 4.623413 3.664801 7.020286 6.795451 6.501870 4.713772 1.396733 5.881967 0.000000 4.034326 4.629564 2.457010 3.192064 3.449583 4.656461 5.463637 4.361530 2.901465 6.750111 5.987734 5.428088 4.012967 1.394279 4.306620 2.422028 0.000000 2.734809 5.786102 3.628781 5.362637 6.007704 6.580296 7.359882 5.929780 4.841463 8.334987 8.035017 7.610528 5.763038 2.414573 6.662319 1.388806 2.800694 0.000000 2.732898 5.875450 3.705814 4.511511 4.611212 5.703015 6.843541 5.730531 4.294255 8.112223 7.368707 6.718619 5.209028 2.409414 5.326090 2.786936 1.396162 2.422127 0.000000 1.768078 6.353187 4.144427 5.428442 5.760465 6.568974 7.664819 6.380630 5.078399 8.802969 8.269651 7.689309 5.959465 2.768803 6.411179 2.398257 2.407445 1.392956 1.387711 0.000000 8.456086 2.076795 2.548071 2.760485 3.979269 4.212089 2.166384 1.098648 2.145786 2.758162 2.699663 3.487896 2.990473 3.924677 4.620379 4.716237 4.828431 6.082152 6.172858 6.689210 0.000000 6.625891 2.644424 2.082483 2.060138 2.491191 4.214842 2.902230 2.177097 1.089732 4.233463 3.678317 2.754156 3.353558 2.639658 3.749187 3.950940 2.688772 4.950977 4.016624 4.961558 3.057281 0.000000 10.768880 3.032972 4.903258 4.803549 5.694066 6.038066 2.190790 2.704795 4.215382 1.095243 2.765264 3.479042 5.070520 6.259827 6.313327 7.040091 7.064147 8.405076 8.429167 9.008489 2.516411 4.752542 0.000000 11.464841 3.790661 5.802617 5.279981 5.800119 6.533441 2.169669 3.454607 4.780333 1.093806 2.672425 2.774068 5.784992 7.063295 6.487038 8.042150 7.593750 9.339912 8.960515 9.735067 3.724371 4.987912 1.769502 0.000000 10.449382 2.457915 4.937085 5.144112 5.878223 6.818208 2.196984 2.786724 4.199657 1.090785 3.461416 2.746842 5.815457 6.147147 6.788963 6.959773 6.827709 8.238870 8.130405 8.745080 3.207093 4.357844 1.770010 1.768872 0.000000 10.169788 4.018200 4.509079 3.252953 3.920009 3.756710 2.192642 2.751160 3.537576 2.788709 1.094223 3.483490 3.155285 5.757152 4.121611 6.778847 6.276338 8.065816 7.652977 8.434284 2.437024 4.221259 2.617434 3.083692 3.810191 0.000000 10.993128 4.550152 5.522045 4.088064 4.292933 4.746869 2.161673 3.489553 4.272054 2.642201 1.093911 2.794123 4.388313 6.688960 4.643373 7.857617 6.970832 9.090899 8.340742 9.289486 3.665904 4.562098 3.012436 2.357050 3.647615 1.765563 0.000000 9.502279 4.248747 4.370317 2.499411 2.576881 3.145139 2.207966 2.927933 3.080451 3.465447 1.089798 2.743625 2.871753 5.373414 2.917780 6.621744 5.499601 7.762380 6.834256 7.839674 3.175281 3.406038 3.806028 3.656380 4.342996 1.772921 1.754831 0.000000 8.750639 3.526301 4.200992 3.162880 2.988790 4.817975 2.193518 2.886921 2.840773 3.481250 2.749606 1.093527 4.312760 4.948828 4.086431 6.260698 4.829371 7.263001 6.074526 7.168501 3.830849 2.319969 4.344062 3.746412 3.789786 3.748458 3.137353 2.522045 0.000000 10.360685 3.920273 5.429294 4.549498 4.547133 6.022044 2.168622 3.499111 4.127764 2.701052 2.779658 1.094014 5.487146 6.381567 5.461051 7.595073 6.462222 8.700016 7.733412 8.746135 4.312300 3.814000 3.732489 2.509634 2.992426 3.800955 2.608318 3.081125 1.763015 0.000000 9.060231 2.656501 4.347996 4.209988 4.455678 6.141425 2.187280 2.765945 3.284772 2.808158 3.482751 1.093125 5.341464 5.190263 5.623311 6.293876 5.364126 7.355050 6.578344 7.463954 3.796837 2.787080 3.796642 3.207854 2.598270 4.340912 3.799344 3.758597 1.774500 1.768521 0.000000 7.405821 0.965929 2.213742 3.852724 4.933683 5.822603 3.259394 1.956900 2.482745 3.632066 4.486654 3.863386 4.558523 3.230877 5.937952 3.732222 4.262002 5.009377 5.416391 5.713979 2.319271 2.846918 3.732668 4.698770 3.332351 4.590697 5.349870 4.863792 4.245701 4.838321 3.494871 0.000000 7.782263 4.425983 2.945392 2.136292 3.241984 2.152731 4.103882 3.250439 2.861238 5.114999 3.704343 5.171934 1.078273 3.799929 3.162446 4.563411 4.438658 5.702909 5.607371 6.138783 2.669228 3.863256 4.836261 5.853930 5.770915 3.194886 4.723486 3.478573 4.976444 5.976699 5.733649 4.351732 0.000000 8.317540 6.699123 5.329343 3.134548 2.100528 2.156261 5.448329 5.447699 4.482577 6.906319 4.636260 5.511647 3.146043 5.551244 1.079308 6.771091 5.003372 7.430422 5.867633 7.023352 5.657247 4.587575 7.198977 7.200789 7.636949 4.919424 5.203179 3.573027 4.644349 5.983112 6.309193 6.949501 4.175043 0.000000 4.887368 4.355393 2.524756 4.690036 5.737717 6.044624 6.121562 4.577264 3.943128 6.842104 6.853982 6.717915 4.936272 2.145561 6.407427 1.083589 3.397026 2.152710 3.870421 3.387447 4.484687 4.412423 6.720831 7.907038 6.748104 6.709080 7.913078 6.833932 6.638714 7.796978 6.494351 3.467109 4.556898 7.369597 0.000000 4.869734 4.611067 2.759445 2.704158 2.607798 4.191187 4.993749 4.150987 2.638966 6.395550 5.405064 4.788294 3.712495 2.169087 3.574399 3.412482 1.080862 3.881237 2.136890 3.378154 4.741780 2.210430 6.817802 7.130619 6.557748 5.825897 6.318696 4.799988 4.042844 5.756959 4.843985 4.466356 4.366861 4.188479 4.302944 0.000000 2.876113 6.508533 4.487697 6.336234 7.046478 7.474269 8.233647 6.754539 5.784649 9.107475 8.937699 8.552389 6.636105 3.397347 7.653820 2.148510 3.883398 1.082706 3.403055 2.156287 6.819389 5.950413 9.104809 10.143882 8.962795 8.899598 10.001675 8.722007 8.267129 9.645302 8.252875 5.656533 6.457069 8.430851 2.485532 4.963900 0.000000 2.874344 6.649466 4.597347 5.021505 4.828980 6.058351 7.400823 6.441637 4.958208 8.743045 7.851707 7.104051 5.763698 3.390397 5.488463 3.869729 2.149274 3.403668 1.082799 2.151188 6.961492 4.532039 9.143684 9.516981 8.785612 8.225570 8.764050 7.211836 6.341736 8.052805 6.994168 6.287448 6.304198 5.845210 4.953208 2.451378 4.298091 0.000000 C14H18ClN3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 277.6216999999998 AuxInfo=1/0/N:10,11,12,18,19,16,17,15,13,20,14,8,9,7,1,6,5,4,2,3/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.2,17.2/rA:38ClOONN2N2CCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s4;;;s2s7;s3s4s8;s7;s7;s7;s4s6;s3;s5s6;s14;s14;s16;s17;s1s18s19;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s2;s13;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5869906 0.1591861 0.1390909 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= 556 RedAO= T EigKep= 1.50D-06 NBF= 556 NBsUse= 554 1.00D-06 EigRej= 9.93D-07 NBFU= 554 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= 571 571 571 571 571 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1319.53823869199 -1319.53823869 1 1.314787444073e+03 -6.520469991609e+03 2.172966606374e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774194403 LenY= 3773862051 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. PT842.400S Sun Aug 29 02:19:11 2021 GINC-BELVIS25 PAULAPLA 29-Aug-2021 0 Wavefunction triadimenol_RS CONF5 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1319.5382387 RMSD=6.032e-09 Dipole=0.7070844,-0.6320821,-0.5263755 Quadrupole=-4.2275905,-6.5410053,10.7685958,0.8702985,1.3081754,5.8876188 PG=C01 [X(C14H18Cl1N3O2)] 0 -5.7265382621 -0.1996509371 0.2172274864 0 1.9805325232 -2.4416039277 -0.5260222366 0 0.0652227847 -0.6236314005 -0.890525968 0 1.2398673803 1.1411575156 0.116413037 0 1.1899565708 1.7997359189 1.3065172176 0 1.5258436565 3.2490105252 -0.3923572658 0 3.6393341248 -0.9262127514 0.3632993019 0 2.3369255985 -1.0574084917 -0.4742833487 0 1.0892676912 -0.3073122287 0.0442155367 0 4.6665893749 -1.9141725451 -0.2284194446 0 4.2367189501 0.4899437775 0.2497578287 0 3.3943721294 -1.2710046686 1.8424923858 0 1.4377234794 2.0236806218 -0.8835812488 0 -1.2640665425 -0.4833471905 -0.5503240191 0 1.3704624841 3.0573047219 0.9486922059 0 -2.1679548355 -0.9475159993 -1.5086545784 0 -1.7240648664 0.0780983323 0.6401352089 0 -3.5348706601 -0.8625230531 -1.2782241459 0 -3.0981315728 0.160194722 0.8735213894 0 -3.9875405093 -0.3088312697 -0.0828823385 0 2.5411528306 -0.689040347 -1.4889870692 0 0.8318144168 -0.6517227474 1.0455221312 0 4.8256885271 -1.7262643544 -1.2956286059 0 5.6269823885 -1.7921748904 0.28067174 0 4.3488346076 -2.9509035944 -0.1099623857 0 4.3435304967 0.797196379 -0.7949965725 0 5.2341034069 0.4939359075 0.6990338861 0 3.6490388567 1.2431820449 0.774088698 0 2.7582607452 -0.52856464 2.3323366509 0 4.346771289 -1.2918111757 2.3804238044 0 2.9262882033 -2.2530541946 1.9492542998 0 1.1863008376 -2.5241030467 -1.0695371589 0 1.5029961243 1.73202804 -1.9196075338 0 1.3864663373 3.8590247286 1.6711150586 0 -1.7896764842 -1.3767078613 -2.428906804 0 -1.0466026117 0.4612940486 1.3901137806 0 -4.2364674531 -1.2247287198 -2.019048622 0 -3.4603095597 0.5941547714 1.7970790026 Gaussian 16 29-Aug-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C14H18ClN3O2)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 277.6216999999998 AuxInfo=1/0/N:10,11,12,18,19,16,17,15,13,20,14,8,9,7,1,6,5,4,2,3/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.2,17.2/rA:38ClOONN2N2CCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s4;;;s2s7;s3s4s8;s7;s7;s7;s4s6;s3;s5s6;s14;s14;s16;s17;s1s18s19;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s2;s13;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/triadimenol_RS/octanol/CONF5/ #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 triadimenol_RS CONF5 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 35 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 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 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 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 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 576 A 556 A 556 881 576 78 78 1713.2255516830 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0448429350 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 8.060875 0.000000 5.911969 2.665764 0.000000 7.094980 3.714497 2.346955 0.000000 7.281621 4.687449 3.459008 1.361089 0.000000 8.053689 5.710315 4.168806 2.187161 2.258183 0.000000 9.395147 2.416387 3.799724 3.176856 3.784165 4.740290 0.000000 8.138390 1.430276 2.349905 2.527084 3.556693 4.382900 1.554035 0.000000 6.818851 2.382168 1.422135 1.458066 2.458291 3.609519 2.643424 1.545359 0.000000 10.543021 2.753480 4.824568 4.603952 5.313767 6.045628 1.543194 2.494359 3.931102 0.000000 9.987146 3.779707 4.465610 3.069687 3.480669 3.920919 1.541188 2.554946 3.253354 2.488618 0.000000 9.326322 2.996516 4.355653 3.666029 3.817874 5.377405 1.538473 2.555634 3.078313 2.514136 2.519383 0.000000 7.581664 4.512345 2.981957 1.348326 2.215417 1.323064 3.886344 3.235614 2.532934 5.134345 3.386913 4.702648 0.000000 4.536879 3.789826 1.379285 3.058307 3.831783 4.662515 5.007412 3.647256 2.433649 6.109301 5.643232 5.295944 3.700800 0.000000 7.842845 5.725816 4.316905 2.093171 1.319887 1.363564 4.621566 4.459795 3.495396 6.079937 3.910918 4.861003 2.104787 4.660902 0.000000 4.025107 4.517501 2.339672 4.314702 5.171862 5.700974 6.101579 4.623413 3.664801 7.020286 6.795451 6.501870 4.713772 1.396733 5.881967 0.000000 4.034326 4.629564 2.457010 3.192064 3.449583 4.656461 5.463637 4.361530 2.901465 6.750111 5.987734 5.428088 4.012967 1.394279 4.306620 2.422028 0.000000 2.734809 5.786102 3.628781 5.362637 6.007704 6.580296 7.359882 5.929780 4.841463 8.334987 8.035017 7.610528 5.763038 2.414573 6.662319 1.388806 2.800694 0.000000 2.732898 5.875450 3.705814 4.511511 4.611212 5.703015 6.843541 5.730531 4.294255 8.112223 7.368707 6.718619 5.209028 2.409414 5.326090 2.786936 1.396162 2.422127 0.000000 1.768078 6.353187 4.144427 5.428442 5.760465 6.568974 7.664819 6.380630 5.078399 8.802969 8.269651 7.689309 5.959465 2.768803 6.411179 2.398257 2.407445 1.392956 1.387711 0.000000 8.456086 2.076795 2.548071 2.760485 3.979269 4.212089 2.166384 1.098648 2.145786 2.758162 2.699663 3.487896 2.990473 3.924677 4.620379 4.716237 4.828431 6.082152 6.172858 6.689210 0.000000 6.625891 2.644424 2.082483 2.060138 2.491191 4.214842 2.902230 2.177097 1.089732 4.233463 3.678317 2.754156 3.353558 2.639658 3.749187 3.950940 2.688772 4.950977 4.016624 4.961558 3.057281 0.000000 10.768880 3.032972 4.903258 4.803549 5.694066 6.038066 2.190790 2.704795 4.215382 1.095243 2.765264 3.479042 5.070520 6.259827 6.313327 7.040091 7.064147 8.405076 8.429167 9.008489 2.516411 4.752542 0.000000 11.464841 3.790661 5.802617 5.279981 5.800119 6.533441 2.169669 3.454607 4.780333 1.093806 2.672425 2.774068 5.784992 7.063295 6.487038 8.042150 7.593750 9.339912 8.960515 9.735067 3.724371 4.987912 1.769502 0.000000 10.449382 2.457915 4.937085 5.144112 5.878223 6.818208 2.196984 2.786724 4.199657 1.090785 3.461416 2.746842 5.815457 6.147147 6.788963 6.959773 6.827709 8.238870 8.130405 8.745080 3.207093 4.357844 1.770010 1.768872 0.000000 10.169788 4.018200 4.509079 3.252953 3.920009 3.756710 2.192642 2.751160 3.537576 2.788709 1.094223 3.483490 3.155285 5.757152 4.121611 6.778847 6.276338 8.065816 7.652977 8.434284 2.437024 4.221259 2.617434 3.083692 3.810191 0.000000 10.993128 4.550152 5.522045 4.088064 4.292933 4.746869 2.161673 3.489553 4.272054 2.642201 1.093911 2.794123 4.388313 6.688960 4.643373 7.857617 6.970832 9.090899 8.340742 9.289486 3.665904 4.562098 3.012436 2.357050 3.647615 1.765563 0.000000 9.502279 4.248747 4.370317 2.499411 2.576881 3.145139 2.207966 2.927933 3.080451 3.465447 1.089798 2.743625 2.871753 5.373414 2.917780 6.621744 5.499601 7.762380 6.834256 7.839674 3.175281 3.406038 3.806028 3.656380 4.342996 1.772921 1.754831 0.000000 8.750639 3.526301 4.200992 3.162880 2.988790 4.817975 2.193518 2.886921 2.840773 3.481250 2.749606 1.093527 4.312760 4.948828 4.086431 6.260698 4.829371 7.263001 6.074526 7.168501 3.830849 2.319969 4.344062 3.746412 3.789786 3.748458 3.137353 2.522045 0.000000 10.360685 3.920273 5.429294 4.549498 4.547133 6.022044 2.168622 3.499111 4.127764 2.701052 2.779658 1.094014 5.487146 6.381567 5.461051 7.595073 6.462222 8.700016 7.733412 8.746135 4.312300 3.814000 3.732489 2.509634 2.992426 3.800955 2.608318 3.081125 1.763015 0.000000 9.060231 2.656501 4.347996 4.209988 4.455678 6.141425 2.187280 2.765945 3.284772 2.808158 3.482751 1.093125 5.341464 5.190263 5.623311 6.293876 5.364126 7.355050 6.578344 7.463954 3.796837 2.787080 3.796642 3.207854 2.598270 4.340912 3.799344 3.758597 1.774500 1.768521 0.000000 7.405821 0.965929 2.213742 3.852724 4.933683 5.822603 3.259394 1.956900 2.482745 3.632066 4.486654 3.863386 4.558523 3.230877 5.937952 3.732222 4.262002 5.009377 5.416391 5.713979 2.319271 2.846918 3.732668 4.698770 3.332351 4.590697 5.349870 4.863792 4.245701 4.838321 3.494871 0.000000 7.782263 4.425983 2.945392 2.136292 3.241984 2.152731 4.103882 3.250439 2.861238 5.114999 3.704343 5.171934 1.078273 3.799929 3.162446 4.563411 4.438658 5.702909 5.607371 6.138783 2.669228 3.863256 4.836261 5.853930 5.770915 3.194886 4.723486 3.478573 4.976444 5.976699 5.733649 4.351732 0.000000 8.317540 6.699123 5.329343 3.134548 2.100528 2.156261 5.448329 5.447699 4.482577 6.906319 4.636260 5.511647 3.146043 5.551244 1.079308 6.771091 5.003372 7.430422 5.867633 7.023352 5.657247 4.587575 7.198977 7.200789 7.636949 4.919424 5.203179 3.573027 4.644349 5.983112 6.309193 6.949501 4.175043 0.000000 4.887368 4.355393 2.524756 4.690036 5.737717 6.044624 6.121562 4.577264 3.943128 6.842104 6.853982 6.717915 4.936272 2.145561 6.407427 1.083589 3.397026 2.152710 3.870421 3.387447 4.484687 4.412423 6.720831 7.907038 6.748104 6.709080 7.913078 6.833932 6.638714 7.796978 6.494351 3.467109 4.556898 7.369597 0.000000 4.869734 4.611067 2.759445 2.704158 2.607798 4.191187 4.993749 4.150987 2.638966 6.395550 5.405064 4.788294 3.712495 2.169087 3.574399 3.412482 1.080862 3.881237 2.136890 3.378154 4.741780 2.210430 6.817802 7.130619 6.557748 5.825897 6.318696 4.799988 4.042844 5.756959 4.843985 4.466356 4.366861 4.188479 4.302944 0.000000 2.876113 6.508533 4.487697 6.336234 7.046478 7.474269 8.233647 6.754539 5.784649 9.107475 8.937699 8.552389 6.636105 3.397347 7.653820 2.148510 3.883398 1.082706 3.403055 2.156287 6.819389 5.950413 9.104809 10.143882 8.962795 8.899598 10.001675 8.722007 8.267129 9.645302 8.252875 5.656533 6.457069 8.430851 2.485532 4.963900 0.000000 2.874344 6.649466 4.597347 5.021505 4.828980 6.058351 7.400823 6.441637 4.958208 8.743045 7.851707 7.104051 5.763698 3.390397 5.488463 3.869729 2.149274 3.403668 1.082799 2.151188 6.961492 4.532039 9.143684 9.516981 8.785612 8.225570 8.764050 7.211836 6.341736 8.052805 6.994168 6.287448 6.304198 5.845210 4.953208 2.451378 4.298091 0.000000 C14H18ClN3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 277.6216999999998 AuxInfo=1/0/N:10,11,12,18,19,16,17,15,13,20,14,8,9,7,1,6,5,4,2,3/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.2,17.2/rA:38ClOONN2N2CCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s4;;;s2s7;s3s4s8;s7;s7;s7;s4s6;s3;s5s6;s14;s14;s16;s17;s1s18s19;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s2;s13;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5869906 0.1591861 0.1390909 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= 556 RedAO= T EigKep= 1.50D-06 NBF= 556 NBsUse= 554 1.00D-06 EigRej= 9.93D-07 NBFU= 554 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= 571 571 571 571 571 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1319.53823869199 -1319.53823869 1 1.314787444073e+03 -6.520469991609e+03 2.172966606374e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774194403 LenY= 3773862051 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 4.8944 253.32 0.0346 0.000 77 81 -0.24021 78 79 0.65192 -1319.35837327 2 Singlet-A 5.3094 233.52 0.0020 0.000 78 80 0.67457 78 81 0.18885 3 Singlet-A 5.5364 223.94 0.2625 0.000 77 79 0.23966 78 80 -0.16302 78 81 0.63245 4 Singlet-A 5.7021 217.44 0.0003 0.000 78 82 0.50222 78 83 0.45382 78 84 0.15488 5 Singlet-A 5.9249 209.26 0.0029 0.000 78 82 -0.43256 78 83 0.52243 78 84 -0.15814 6 Singlet-A 6.1375 202.01 0.0292 0.000 74 80 0.15965 76 79 0.61557 77 79 -0.23946 77 80 -0.12607 7 Singlet-A 6.1899 200.30 0.0140 0.000 74 79 0.13703 74 80 0.57559 74 81 0.19373 76 79 -0.21362 76 80 0.10912 77 80 -0.18302 8 Singlet-A 6.2602 198.05 0.0008 0.000 78 82 -0.16780 78 84 0.50409 78 85 0.41456 78 87 0.10097 78 88 -0.14159 9 Singlet-A 6.2868 197.21 0.0651 0.000 74 80 0.20386 76 79 0.14230 77 79 0.22099 77 80 0.58846 77 81 0.15142 10 Singlet-A 6.4296 192.83 0.2841 0.000 75 79 -0.18164 76 80 0.19010 76 81 0.35256 77 79 -0.31347 77 80 0.23188 77 81 -0.19337 78 84 -0.16444 78 85 0.18849 PT33999.300S Sun Aug 29 02:54:47 2021 GINC-BELVIS25 PAULAPLA 29-Aug-2021 0 Electronic spectrum triadimenol_RS CONF5 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1319.5382387 RMSD=6.242e-09 PG=C01 [X(C14H18Cl1N3O2)] 0 -5.7265382621 -0.1996509371 0.2172274864 0 1.9805325232 -2.4416039277 -0.5260222366 0 0.0652227847 -0.6236314005 -0.890525968 0 1.2398673803 1.1411575156 0.116413037 0 1.1899565708 1.7997359189 1.3065172176 0 1.5258436565 3.2490105252 -0.3923572658 0 3.6393341248 -0.9262127514 0.3632993019 0 2.3369255985 -1.0574084917 -0.4742833487 0 1.0892676912 -0.3073122287 0.0442155367 0 4.6665893749 -1.9141725451 -0.2284194446 0 4.2367189501 0.4899437775 0.2497578287 0 3.3943721294 -1.2710046686 1.8424923858 0 1.4377234794 2.0236806218 -0.8835812488 0 -1.2640665425 -0.4833471905 -0.5503240191 0 1.3704624841 3.0573047219 0.9486922059 0 -2.1679548355 -0.9475159993 -1.5086545784 0 -1.7240648664 0.0780983323 0.6401352089 0 -3.5348706601 -0.8625230531 -1.2782241459 0 -3.0981315728 0.160194722 0.8735213894 0 -3.9875405093 -0.3088312697 -0.0828823385 0 2.5411528306 -0.689040347 -1.4889870692 0 0.8318144168 -0.6517227474 1.0455221312 0 4.8256885271 -1.7262643544 -1.2956286059 0 5.6269823885 -1.7921748904 0.28067174 0 4.3488346076 -2.9509035944 -0.1099623857 0 4.3435304967 0.797196379 -0.7949965725 0 5.2341034069 0.4939359075 0.6990338861 0 3.6490388567 1.2431820449 0.774088698 0 2.7582607452 -0.52856464 2.3323366509 0 4.346771289 -1.2918111757 2.3804238044 0 2.9262882033 -2.2530541946 1.9492542998 0 1.1863008376 -2.5241030467 -1.0695371589 0 1.5029961243 1.73202804 -1.9196075338 0 1.3864663373 3.8590247286 1.6711150586 0 -1.7896764842 -1.3767078613 -2.428906804 0 -1.0466026117 0.4612940486 1.3901137806 0 -4.2364674531 -1.2247287198 -2.019048622 0 -3.4603095597 0.5941547714 1.7970790026 Gaussian 16 29-Aug-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C14H18ClN3O2)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 277.6216999999998 AuxInfo=1/0/N:10,11,12,18,19,16,17,15,13,20,14,8,9,7,1,6,5,4,2,3/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.2,17.2/rA:38ClOONN2N2CCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s4;;;s2s7;s3s4s8;s7;s7;s7;s4s6;s3;s5s6;s14;s14;s16;s17;s1s18s19;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s2;s13;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/triadimenol_RS/octanol/CONF5/ #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 triadimenol_RS CONF5 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 35 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 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 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 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 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 1070 A 950 A 950 1375 1070 78 78 1713.2255516830 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0448429350 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 8.060875 0.000000 5.911969 2.665764 0.000000 7.094980 3.714497 2.346955 0.000000 7.281621 4.687449 3.459008 1.361089 0.000000 8.053689 5.710315 4.168806 2.187161 2.258183 0.000000 9.395147 2.416387 3.799724 3.176856 3.784165 4.740290 0.000000 8.138390 1.430276 2.349905 2.527084 3.556693 4.382900 1.554035 0.000000 6.818851 2.382168 1.422135 1.458066 2.458291 3.609519 2.643424 1.545359 0.000000 10.543021 2.753480 4.824568 4.603952 5.313767 6.045628 1.543194 2.494359 3.931102 0.000000 9.987146 3.779707 4.465610 3.069687 3.480669 3.920919 1.541188 2.554946 3.253354 2.488618 0.000000 9.326322 2.996516 4.355653 3.666029 3.817874 5.377405 1.538473 2.555634 3.078313 2.514136 2.519383 0.000000 7.581664 4.512345 2.981957 1.348326 2.215417 1.323064 3.886344 3.235614 2.532934 5.134345 3.386913 4.702648 0.000000 4.536879 3.789826 1.379285 3.058307 3.831783 4.662515 5.007412 3.647256 2.433649 6.109301 5.643232 5.295944 3.700800 0.000000 7.842845 5.725816 4.316905 2.093171 1.319887 1.363564 4.621566 4.459795 3.495396 6.079937 3.910918 4.861003 2.104787 4.660902 0.000000 4.025107 4.517501 2.339672 4.314702 5.171862 5.700974 6.101579 4.623413 3.664801 7.020286 6.795451 6.501870 4.713772 1.396733 5.881967 0.000000 4.034326 4.629564 2.457010 3.192064 3.449583 4.656461 5.463637 4.361530 2.901465 6.750111 5.987734 5.428088 4.012967 1.394279 4.306620 2.422028 0.000000 2.734809 5.786102 3.628781 5.362637 6.007704 6.580296 7.359882 5.929780 4.841463 8.334987 8.035017 7.610528 5.763038 2.414573 6.662319 1.388806 2.800694 0.000000 2.732898 5.875450 3.705814 4.511511 4.611212 5.703015 6.843541 5.730531 4.294255 8.112223 7.368707 6.718619 5.209028 2.409414 5.326090 2.786936 1.396162 2.422127 0.000000 1.768078 6.353187 4.144427 5.428442 5.760465 6.568974 7.664819 6.380630 5.078399 8.802969 8.269651 7.689309 5.959465 2.768803 6.411179 2.398257 2.407445 1.392956 1.387711 0.000000 8.456086 2.076795 2.548071 2.760485 3.979269 4.212089 2.166384 1.098648 2.145786 2.758162 2.699663 3.487896 2.990473 3.924677 4.620379 4.716237 4.828431 6.082152 6.172858 6.689210 0.000000 6.625891 2.644424 2.082483 2.060138 2.491191 4.214842 2.902230 2.177097 1.089732 4.233463 3.678317 2.754156 3.353558 2.639658 3.749187 3.950940 2.688772 4.950977 4.016624 4.961558 3.057281 0.000000 10.768880 3.032972 4.903258 4.803549 5.694066 6.038066 2.190790 2.704795 4.215382 1.095243 2.765264 3.479042 5.070520 6.259827 6.313327 7.040091 7.064147 8.405076 8.429167 9.008489 2.516411 4.752542 0.000000 11.464841 3.790661 5.802617 5.279981 5.800119 6.533441 2.169669 3.454607 4.780333 1.093806 2.672425 2.774068 5.784992 7.063295 6.487038 8.042150 7.593750 9.339912 8.960515 9.735067 3.724371 4.987912 1.769502 0.000000 10.449382 2.457915 4.937085 5.144112 5.878223 6.818208 2.196984 2.786724 4.199657 1.090785 3.461416 2.746842 5.815457 6.147147 6.788963 6.959773 6.827709 8.238870 8.130405 8.745080 3.207093 4.357844 1.770010 1.768872 0.000000 10.169788 4.018200 4.509079 3.252953 3.920009 3.756710 2.192642 2.751160 3.537576 2.788709 1.094223 3.483490 3.155285 5.757152 4.121611 6.778847 6.276338 8.065816 7.652977 8.434284 2.437024 4.221259 2.617434 3.083692 3.810191 0.000000 10.993128 4.550152 5.522045 4.088064 4.292933 4.746869 2.161673 3.489553 4.272054 2.642201 1.093911 2.794123 4.388313 6.688960 4.643373 7.857617 6.970832 9.090899 8.340742 9.289486 3.665904 4.562098 3.012436 2.357050 3.647615 1.765563 0.000000 9.502279 4.248747 4.370317 2.499411 2.576881 3.145139 2.207966 2.927933 3.080451 3.465447 1.089798 2.743625 2.871753 5.373414 2.917780 6.621744 5.499601 7.762380 6.834256 7.839674 3.175281 3.406038 3.806028 3.656380 4.342996 1.772921 1.754831 0.000000 8.750639 3.526301 4.200992 3.162880 2.988790 4.817975 2.193518 2.886921 2.840773 3.481250 2.749606 1.093527 4.312760 4.948828 4.086431 6.260698 4.829371 7.263001 6.074526 7.168501 3.830849 2.319969 4.344062 3.746412 3.789786 3.748458 3.137353 2.522045 0.000000 10.360685 3.920273 5.429294 4.549498 4.547133 6.022044 2.168622 3.499111 4.127764 2.701052 2.779658 1.094014 5.487146 6.381567 5.461051 7.595073 6.462222 8.700016 7.733412 8.746135 4.312300 3.814000 3.732489 2.509634 2.992426 3.800955 2.608318 3.081125 1.763015 0.000000 9.060231 2.656501 4.347996 4.209988 4.455678 6.141425 2.187280 2.765945 3.284772 2.808158 3.482751 1.093125 5.341464 5.190263 5.623311 6.293876 5.364126 7.355050 6.578344 7.463954 3.796837 2.787080 3.796642 3.207854 2.598270 4.340912 3.799344 3.758597 1.774500 1.768521 0.000000 7.405821 0.965929 2.213742 3.852724 4.933683 5.822603 3.259394 1.956900 2.482745 3.632066 4.486654 3.863386 4.558523 3.230877 5.937952 3.732222 4.262002 5.009377 5.416391 5.713979 2.319271 2.846918 3.732668 4.698770 3.332351 4.590697 5.349870 4.863792 4.245701 4.838321 3.494871 0.000000 7.782263 4.425983 2.945392 2.136292 3.241984 2.152731 4.103882 3.250439 2.861238 5.114999 3.704343 5.171934 1.078273 3.799929 3.162446 4.563411 4.438658 5.702909 5.607371 6.138783 2.669228 3.863256 4.836261 5.853930 5.770915 3.194886 4.723486 3.478573 4.976444 5.976699 5.733649 4.351732 0.000000 8.317540 6.699123 5.329343 3.134548 2.100528 2.156261 5.448329 5.447699 4.482577 6.906319 4.636260 5.511647 3.146043 5.551244 1.079308 6.771091 5.003372 7.430422 5.867633 7.023352 5.657247 4.587575 7.198977 7.200789 7.636949 4.919424 5.203179 3.573027 4.644349 5.983112 6.309193 6.949501 4.175043 0.000000 4.887368 4.355393 2.524756 4.690036 5.737717 6.044624 6.121562 4.577264 3.943128 6.842104 6.853982 6.717915 4.936272 2.145561 6.407427 1.083589 3.397026 2.152710 3.870421 3.387447 4.484687 4.412423 6.720831 7.907038 6.748104 6.709080 7.913078 6.833932 6.638714 7.796978 6.494351 3.467109 4.556898 7.369597 0.000000 4.869734 4.611067 2.759445 2.704158 2.607798 4.191187 4.993749 4.150987 2.638966 6.395550 5.405064 4.788294 3.712495 2.169087 3.574399 3.412482 1.080862 3.881237 2.136890 3.378154 4.741780 2.210430 6.817802 7.130619 6.557748 5.825897 6.318696 4.799988 4.042844 5.756959 4.843985 4.466356 4.366861 4.188479 4.302944 0.000000 2.876113 6.508533 4.487697 6.336234 7.046478 7.474269 8.233647 6.754539 5.784649 9.107475 8.937699 8.552389 6.636105 3.397347 7.653820 2.148510 3.883398 1.082706 3.403055 2.156287 6.819389 5.950413 9.104809 10.143882 8.962795 8.899598 10.001675 8.722007 8.267129 9.645302 8.252875 5.656533 6.457069 8.430851 2.485532 4.963900 0.000000 2.874344 6.649466 4.597347 5.021505 4.828980 6.058351 7.400823 6.441637 4.958208 8.743045 7.851707 7.104051 5.763698 3.390397 5.488463 3.869729 2.149274 3.403668 1.082799 2.151188 6.961492 4.532039 9.143684 9.516981 8.785612 8.225570 8.764050 7.211836 6.341736 8.052805 6.994168 6.287448 6.304198 5.845210 4.953208 2.451378 4.298091 0.000000 C14H18ClN3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 277.6216999999998 AuxInfo=1/0/N:10,11,12,18,19,16,17,15,13,20,14,8,9,7,1,6,5,4,2,3/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.2,17.2/rA:38ClOONN2N2CCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s4;;;s2s7;s3s4s8;s7;s7;s7;s4s6;s3;s5s6;s14;s14;s16;s17;s1s18s19;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s2;s13;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5869906 0.1591861 0.1390909 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= 950 RedAO= T EigKep= 1.09D-06 NBF= 950 NBsUse= 947 1.00D-06 EigRej= 9.77D-07 NBFU= 947 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= 1054 1051 1051 1051 1054 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1319.54334520068 -1319.60032686496 -0.056981664278 -1319.60031295544 0.000013909521 -1319.60063109743 -0.000318141992 -1319.60066719069 -0.000036093262 -1319.60067088511 -0.000003694415 -1319.60067129051 -0.000000405403 -1319.60067132353 -0.000000033015 -1319.60067132824 -0.000000004710 -1319.60067132858 -0.000000000344 -1319.60067132864 -0.000000000060 -1319.60067132857 0.000000000068 -1319.60067133 12 1.314507937607e+03 -6.520575732243e+03 2.173289420838e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3772556815 LenY= 3771410845 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. PT27117.300S Sun Aug 29 03:23:07 2021 GINC-BELVIS25 PAULAPLA 29-Aug-2021 0 Single Point triadimenol_RSCONF5 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1319.6006713 RMSD=4.347e-09 Dipole=0.7374797,-0.6531901,-0.539509 Quadrupole=-4.5633302,-6.1677203,10.7310505,0.7177873,1.2741679,5.7098892 PG=C01 [X(C14H18Cl1N3O2)] 0 -5.7265382621 -0.1996509371 0.2172274864 0 1.9805325232 -2.4416039277 -0.5260222366 0 0.0652227847 -0.6236314005 -0.890525968 0 1.2398673803 1.1411575156 0.116413037 0 1.1899565708 1.7997359189 1.3065172176 0 1.5258436565 3.2490105252 -0.3923572658 0 3.6393341248 -0.9262127514 0.3632993019 0 2.3369255985 -1.0574084917 -0.4742833487 0 1.0892676912 -0.3073122287 0.0442155367 0 4.6665893749 -1.9141725451 -0.2284194446 0 4.2367189501 0.4899437775 0.2497578287 0 3.3943721294 -1.2710046686 1.8424923858 0 1.4377234794 2.0236806218 -0.8835812488 0 -1.2640665425 -0.4833471905 -0.5503240191 0 1.3704624841 3.0573047219 0.9486922059 0 -2.1679548355 -0.9475159993 -1.5086545784 0 -1.7240648664 0.0780983323 0.6401352089 0 -3.5348706601 -0.8625230531 -1.2782241459 0 -3.0981315728 0.160194722 0.8735213894 0 -3.9875405093 -0.3088312697 -0.0828823385 0 2.5411528306 -0.689040347 -1.4889870692 0 0.8318144168 -0.6517227474 1.0455221312 0 4.8256885271 -1.7262643544 -1.2956286059 0 5.6269823885 -1.7921748904 0.28067174 0 4.3488346076 -2.9509035944 -0.1099623857 0 4.3435304967 0.797196379 -0.7949965725 0 5.2341034069 0.4939359075 0.6990338861 0 3.6490388567 1.2431820449 0.774088698 0 2.7582607452 -0.52856464 2.3323366509 0 4.346771289 -1.2918111757 2.3804238044 0 2.9262882033 -2.2530541946 1.9492542998 0 1.1863008376 -2.5241030467 -1.0695371589 0 1.5029961243 1.73202804 -1.9196075338 0 1.3864663373 3.8590247286 1.6711150586 0 -1.7896764842 -1.3767078613 -2.428906804 0 -1.0466026117 0.4612940486 1.3901137806 0 -4.2364674531 -1.2247287198 -2.019048622 0 -3.4603095597 0.5941547714 1.7970790026