Gaussian 16 GINC-COPERNICIO PAULAPLA Optimization triadimenol_RR CONF2 octanol EM64L-G16RevC.01 7-Sep-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-2622352/Gau-46188.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2622352/" chk=/home/paulapla/almacen/ADAMA/censo_results/triadimenol_RR/octanol/CONF2/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_RR CONF2 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 1.7326 1.4019 0.9628 1.3946 1.3596 1.3343 1.4472 1.336 1.3073 1.31 1.3486 1.5483 1.5316 1.5303 1.5312 1.5513 1.0959 1.0951 1.0921 1.091 1.0925 1.0914 1.0915 1.0917 1.0903 1.0921 1.0911 1.079 1.3891 1.3923 1.0787 1.3896 1.0813 1.3818 1.0827 1.3823 1.0815 1.388 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 19 110.1383 120.5731 120.7802 110.0709 128.8932 102.599 102.8115 111.3687 111.414 107.7598 108.7286 109.0344 108.4644 112.4199 110.3798 105.5179 113.7179 107.9971 106.2496 109.6057 107.0236 112.1411 111.2794 105.5286 111.319 112.9637 109.8559 113.0718 106.6111 107.8536 106.0595 112.2662 113.0797 109.4392 107.9848 107.3027 106.4503 112.2254 111.426 110.5461 107.6787 107.4176 107.3233 109.7613 123.7035 126.533 124.9282 115.118 119.9538 114.7479 121.9574 123.292 119.5733 122.5098 117.9137 120.3634 119.6307 120.0059 120.1053 119.2927 120.6012 119.4781 119.7975 120.7242 119.8196 119.6543 120.5258 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 -54.5271 73.603 -172.0067 -75.9591 163.246 40.8972 5.9621 -174.1391 175.4184 0.7316 135.671 -106.1486 14.726 -50.7451 67.4353 -171.6901 -1.0424 179.4636 -175.1756 5.3303 -0.2015 179.2226 0.8431 -179.6808 -0.3994 -179.815 55.8185 -70.5327 171.8162 177.406 51.0549 -66.5962 -63.7232 169.9257 52.2746 59.5442 178.4337 -63.3037 -63.5919 55.2975 173.5602 178.3261 -62.7845 55.4782 53.5402 -68.949 172.5733 176.6492 54.1599 -64.3178 -64.9089 172.6018 54.1241 59.7692 -61.0782 179.6681 -61.2438 177.9089 58.6552 -179.4918 59.6609 -59.5928 146.9711 27.2456 -90.1679 -85.6122 154.6623 37.2488 33.0449 -86.6806 155.906 179.9656 0.6247 0.0713 -179.2696 -179.8102 0.2105 0.094 -179.8852 -0.1898 -179.8637 179.1812 -0.4927 -0.1401 -179.9724 179.8391 0.0068 -179.6726 0.1445 -0.003 179.8141 179.8384 0.0211 -0.3309 179.8518 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1725.3815634081 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= 1.48D-06 NBF= 556 NBsUse= 554 1.00D-06 EigRej= 8.58D-07 NBFU= 554 Berny optimization. local minimum Step number 15 out of a maximum of 211 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00229 0.00328 0.00363 0.00372 0.00485 0.00638 0.00824 0.01137 0.01792 0.02011 0.02218 0.02232 0.02248 0.02259 0.02268 0.02285 0.02291 0.02301 0.02307 0.02635 0.02658 0.04106 0.04332 0.04462 0.04917 0.05118 0.05165 0.05324 0.05364 0.05474 0.05600 0.05629 0.05662 0.05669 0.05967 0.07068 0.07805 0.08410 0.14557 0.14898 0.15529 0.15879 0.15966 0.15998 0.16000 0.16000 0.16000 0.16001 0.16008 0.16017 0.16032 0.16061 0.16149 0.16265 0.16347 0.16971 0.17713 0.19396 0.20550 0.21984 0.22203 0.23187 0.23788 0.24648 0.24938 0.25011 0.25019 0.27272 0.28650 0.29391 0.29708 0.30033 0.30541 0.34105 0.34247 0.34460 0.34531 0.34599 0.34619 0.34642 0.34690 0.34698 0.34824 0.34893 0.35464 0.35684 0.35812 0.35822 0.36125 0.36161 0.38022 0.38849 0.42019 0.43113 0.43347 0.44090 0.47253 0.48136 0.48176 0.48831 0.49570 0.52126 0.54503 0.55624 0.58035 0.59590 0.61695 0.65586 -2.18210821e-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 3.34123 2.69284 1.82530 2.66468 2.60509 2.56717 2.76614 2.54172 2.49684 2.50413 2.57324 2.94501 2.91067 2.90896 2.91028 2.93298 2.06634 2.06157 2.06729 2.06682 2.06785 2.06591 2.06455 2.06774 2.06441 2.06902 2.06748 2.03779 2.63620 2.63880 2.03981 2.63786 2.04355 2.62499 2.04723 2.62286 2.04613 2.63230 2.04609 1.91516 2.09095 2.11247 1.91752 2.25068 1.79072 1.79900 1.94132 1.93961 1.87429 1.90623 1.90400 1.89740 1.95646 1.92393 1.83276 1.99023 1.89574 1.85474 1.90813 1.86630 1.95122 1.95177 1.84526 1.94240 1.96259 1.91136 1.95613 1.87169 1.89054 1.86721 1.94626 1.96199 1.90679 1.88403 1.88503 1.87693 1.94539 1.93685 1.92299 1.88682 1.88652 1.88328 1.91776 2.14680 2.21856 2.17385 2.00752 2.10178 1.99971 2.12744 2.15602 2.08426 2.12789 2.07097 2.09728 2.08003 2.10586 2.08882 2.08992 2.10442 2.07885 2.09888 2.10543 2.08455 2.08330 2.11533 -1.10813 1.12897 3.11995 -1.40899 2.75813 0.62812 0.24292 -2.90880 3.07929 0.00728 2.42243 -1.79735 0.31930 -0.80335 1.26006 -2.90648 -0.01160 3.14120 -3.07651 0.07629 -0.00075 3.13392 0.01030 3.14010 -0.00595 -3.14049 0.98609 -1.21541 3.00328 3.11401 0.91251 -1.15198 -1.09605 2.98564 0.92115 1.06043 3.13945 -1.07439 -1.08676 0.99226 3.06161 3.12475 -1.07942 0.98993 0.93234 -1.18630 3.01473 3.08056 0.96192 -1.12024 -1.12684 3.03770 0.95555 1.02969 -1.07438 3.12404 -1.07621 3.10292 1.01814 3.12979 1.02573 -1.05904 2.63316 0.54497 -1.51449 -1.43158 2.76342 0.70396 0.65620 -1.43198 2.79174 -3.14151 0.01183 0.01072 -3.11912 -3.13845 0.00940 -0.00652 3.14132 -0.00694 -3.14093 3.12328 -0.01071 -0.00147 -3.13650 3.13378 -0.00125 -3.14030 -0.00103 -0.00637 3.13289 -3.13866 0.00526 -0.00365 3.14027 0.00000 0.00006 -0.00000 -0.00002 -0.00001 0.00001 -0.00000 0.00001 -0.00000 0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 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0.00002 -0.00001 -0.00009 -0.00011 -0.00007 -0.00005 -0.00008 -0.00003 -0.00000 0.00001 -0.00004 -0.00002 0.00002 -0.00000 0.00001 -0.00000 -0.00002 0.00000 0.00000 -0.00003 -0.00004 0.00004 0.00000 -0.00001 0.00002 -0.00001 -0.00003 -0.00001 -0.00000 0.00002 -0.00003 -0.00003 -0.00001 -0.00000 0.00000 0.00002 0.00000 -0.00001 -0.00001 0.00004 0.00003 0.00003 0.00001 -0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00003 -0.00003 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00004 0.00004 0.00003 0.00002 -0.00002 -0.00002 -0.00007 -0.00002 -0.00001 0.00003 0.00003 0.00001 -0.00001 0.00005 0.00004 -0.00001 0.00000 -0.00002 -0.00000 0.00000 0.00001 0.00002 0.00003 -0.00000 -0.00001 -0.00001 -0.00002 0.00003 0.00018 -0.00000 -0.00004 -0.00002 0.00001 -0.00001 -0.00001 -0.00003 0.00004 0.00002 -0.00007 0.00000 0.00004 -0.00003 -0.00003 0.00000 0.00001 0.00001 0.00000 0.00002 0.00001 0.00001 -0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00001 0.00001 0.00001 0.00003 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00008 0.00004 0.00002 -0.00000 -0.00002 0.00001 -0.00001 0.00003 -0.00001 0.00002 -0.00001 -0.00002 -0.00001 -0.00003 -0.00001 -0.00007 0.00006 0.00001 0.00003 0.00000 -0.00003 0.00001 0.00009 -0.00002 -0.00005 0.00005 0.00003 -0.00002 -0.00003 -0.00004 0.00000 0.00002 -0.00002 0.00002 -0.00002 -0.00003 0.00002 0.00002 0.00002 -0.00000 -0.00001 -0.00000 -0.00002 -0.00000 0.00006 -0.00005 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00004 -0.00003 0.00001 0.00001 -0.00002 0.00000 -0.00003 0.00003 -0.00000 -0.00003 0.00003 0.00001 -0.00000 -0.00001 0.00004 0.00009 0.00008 0.00026 0.00017 0.00025 -0.00051 -0.00047 0.00006 0.00004 -0.00009 -0.00007 -0.00009 -0.00006 -0.00005 -0.00007 -0.00006 0.00001 -0.00008 -0.00001 -0.00000 -0.00002 0.00006 -0.00002 -0.00003 -0.00001 -0.00000 -0.00001 -0.00010 -0.00001 -0.00002 -0.00010 -0.00001 -0.00003 -0.00011 -0.00013 -0.00011 -0.00010 -0.00012 -0.00011 -0.00010 -0.00009 -0.00008 -0.00007 -0.00009 -0.00006 -0.00010 -0.00007 -0.00004 -0.00008 -0.00010 -0.00008 -0.00011 -0.00008 -0.00009 -0.00008 -0.00012 -0.00013 -0.00012 -0.00009 -0.00010 -0.00009 0.00004 0.00001 0.00000 0.00004 0.00000 0.00000 0.00011 0.00007 0.00007 0.00001 -0.00002 -0.00004 -0.00007 -0.00001 -0.00002 0.00003 0.00002 0.00001 -0.00000 0.00004 0.00003 -0.00000 -0.00001 0.00001 -0.00000 0.00002 0.00002 0.00003 0.00003 -0.00002 -0.00002 -0.00001 -0.00002 3.34127 2.69302 1.82530 2.66465 2.60507 2.56719 2.76613 2.54171 2.49681 2.50416 2.57326 2.94494 2.91067 2.90900 2.91024 2.93296 2.06635 2.06158 2.06730 2.06683 2.06787 2.06592 2.06456 2.06774 2.06441 2.06903 2.06749 2.03779 2.63619 2.63881 2.03981 2.63789 2.04355 2.62499 2.04724 2.62286 2.04613 2.63231 2.04609 1.91508 2.09098 2.11249 1.91752 2.25067 1.79073 1.79899 1.94136 1.93959 1.87431 1.90622 1.90399 1.89739 1.95643 1.92392 1.83269 1.99029 1.89575 1.85477 1.90813 1.86627 1.95123 1.95186 1.84524 1.94235 1.96264 1.91138 1.95612 1.87166 1.89051 1.86722 1.94628 1.96198 1.90681 1.88400 1.88500 1.87696 1.94541 1.93687 1.92299 1.88681 1.88652 1.88326 1.91776 2.14686 2.21850 2.17385 2.00751 2.10178 1.99971 2.12745 2.15600 2.08426 2.12793 2.07094 2.09728 2.08004 2.10584 2.08882 2.08989 2.10444 2.07885 2.09885 2.10546 2.08456 2.08330 2.11533 -1.10809 1.12905 3.12004 -1.40873 2.75830 0.62837 0.24241 -2.90927 3.07935 0.00732 2.42234 -1.79741 0.31921 -0.80341 1.26002 -2.90655 -0.01166 3.14121 -3.07659 0.07628 -0.00075 3.13389 0.01035 3.14008 -0.00598 -3.14050 0.98609 -1.21542 3.00318 3.11401 0.91250 -1.15208 -1.09606 2.98561 0.92103 1.06031 3.13934 -1.07449 -1.08688 0.99215 3.06151 3.12466 -1.07950 0.98986 0.93225 -1.18636 3.01464 3.08049 0.96187 -1.12031 -1.12694 3.03763 0.95544 1.02961 -1.07447 3.12396 -1.07633 3.10278 1.01802 3.12970 1.02563 -1.05913 2.63320 0.54498 -1.51448 -1.43154 2.76342 0.70396 0.65631 -1.43191 2.79181 -3.14150 0.01181 0.01069 -3.11919 -3.13846 0.00938 -0.00649 3.14134 -0.00693 -3.14094 3.12333 -0.01068 -0.00147 -3.13651 3.13378 -0.00125 -3.14028 -0.00102 -0.00634 3.13293 -3.13868 0.00524 -0.00367 3.14025 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000064 0.000006 0.001316 0.000283 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.504684e-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 1.425 0.9659 1.4101 1.3786 1.3585 1.4638 1.345 1.3213 1.3251 1.3617 1.5584 1.5403 1.5394 1.5401 1.5521 1.0935 1.0909 1.094 1.0937 1.0943 1.0932 1.0925 1.0942 1.0924 1.0949 1.0941 1.0784 1.395 1.3964 1.0794 1.3959 1.0814 1.3891 1.0833 1.388 1.0828 1.393 1.0827 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 19 109.7306 119.8025 121.0356 109.8659 128.9547 102.6005 103.0751 111.2297 111.1314 107.3888 109.2191 109.0914 108.713 112.0968 110.2331 105.0094 114.0319 108.6182 106.2686 109.3277 106.9309 111.7966 111.828 105.7256 111.2913 112.4481 109.5127 112.0782 107.2402 108.3202 106.9835 111.5128 112.414 109.251 107.9467 108.0044 107.5404 111.4628 110.9732 110.1794 108.1068 108.0898 107.9038 109.8798 123.0027 127.114 124.5523 115.0222 120.4229 114.5747 121.8934 123.5306 119.4194 121.9192 118.658 120.1651 119.177 120.6569 119.6806 119.7437 120.5742 119.1095 120.2572 120.6323 119.436 119.3642 121.1997 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -63.491 64.6849 178.7602 -80.729 158.0293 35.9886 13.9182 -166.6618 176.4304 0.4172 138.795 -102.9803 18.2945 -46.0284 72.1963 -166.529 -0.6645 179.9776 -176.271 4.3712 -0.0428 179.5602 0.5899 179.9146 -0.3409 -179.9365 56.4989 -69.6377 172.0755 178.4199 52.2832 -66.0035 -62.7988 171.0645 52.7778 60.7584 179.8773 -61.5578 -62.2667 56.8522 175.4171 179.0349 -61.8462 56.7187 53.4193 -67.9699 172.7316 176.5029 55.1137 -64.1848 -64.5633 174.0476 54.749 58.9968 -61.5573 178.994 -61.662 177.7839 58.3352 179.324 58.77 -60.6787 150.8689 31.2246 -86.7736 -82.0236 158.3321 40.3339 37.5977 -82.0466 159.9552 -179.9951 0.6781 0.6144 -178.7124 -179.8198 0.5384 -0.3738 179.9843 -0.3978 -179.9623 178.951 -0.6135 -0.0843 -179.7082 179.5522 -0.0717 -179.9258 -0.0593 -0.365 179.5016 -179.8318 0.3016 -0.2094 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0443204851 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 9.164129 0.000000 5.856613 3.526463 0.000000 7.002654 2.640565 2.322497 0.000000 7.339692 3.226538 3.456043 1.334259 0.000000 7.993912 3.912375 4.148531 2.164328 2.236986 0.000000 8.527778 2.453270 3.188652 3.817101 4.549073 5.751646 0.000000 8.115972 1.401939 2.370336 2.476046 3.402649 4.265288 1.548337 0.000000 6.744751 2.426292 1.394628 1.447240 2.418906 3.574802 2.595451 1.551348 0.000000 8.918550 2.934662 4.104666 4.234190 4.532754 6.171801 1.531589 2.543865 3.186921 0.000000 7.644987 3.791663 2.963548 4.424297 5.267573 6.486498 1.530280 2.543472 2.993623 2.488497 0.000000 9.875499 2.938623 4.381616 4.952716 5.736892 6.629926 1.531168 2.487593 3.897224 2.493972 2.484036 0.000000 7.436366 3.146595 2.943299 1.335975 2.188275 1.309982 4.693501 3.183477 2.511430 5.332547 5.314599 5.583097 0.000000 4.501104 4.756978 1.359632 3.011443 3.869874 4.637439 4.296487 3.653727 2.392179 4.991902 3.774709 5.592122 3.622754 0.000000 7.899328 3.880377 4.310776 2.061629 1.307328 1.348639 5.607272 4.291660 3.450528 5.694553 6.391038 6.643946 2.078073 4.691378 0.000000 3.995925 5.257836 2.437379 3.141312 3.522561 4.626344 4.988517 4.360595 2.867557 5.307783 4.604071 6.425586 3.922067 1.389080 4.360153 0.000000 3.986546 5.846478 2.322506 4.269728 5.212297 5.685799 5.138545 4.639216 3.621864 6.011541 4.307868 6.271724 4.638601 1.392256 5.924449 2.408147 0.000000 2.700827 6.647166 3.679575 4.451919 4.695342 5.668110 6.261564 5.728241 4.253716 6.528138 5.691763 7.700696 5.100898 2.401212 5.396637 1.389593 2.770052 0.000000 2.703290 7.117607 3.604141 5.305549 6.063574 6.557266 6.379490 5.939948 4.792554 7.109950 5.454720 7.569873 5.666552 2.406768 6.720124 2.784308 1.381769 2.405455 0.000000 1.732569 7.454583 4.124559 5.372751 5.840826 6.543192 6.857444 6.391670 5.038589 7.328042 6.051151 8.198124 5.855597 2.768541 6.486743 2.401816 2.392323 1.382312 1.387957 0.000000 8.224340 1.997093 2.381000 2.905328 4.058554 4.406708 2.155627 1.095854 2.135181 3.470063 2.813790 2.625628 3.205216 3.739193 4.749542 4.707740 4.471661 6.025250 5.839442 6.495256 0.000000 6.568087 2.952610 2.072518 2.035251 2.441256 4.165874 2.713752 2.200250 1.095066 2.795671 3.011407 4.191788 3.319340 2.616995 3.691057 2.664882 3.925586 3.987800 4.919145 4.936555 3.032669 0.000000 8.170940 3.284807 3.859184 3.877656 3.983751 5.876163 2.200851 2.824910 2.897174 1.092142 2.795170 3.471784 5.120256 4.511474 5.234915 4.575223 5.630917 5.731537 6.603334 6.639730 3.846169 2.169341 0.000000 9.376042 3.947383 4.889424 5.280069 5.571786 7.254454 2.161308 3.488986 4.143784 1.091032 2.681217 2.748981 6.387839 5.683815 6.760331 6.010660 6.576923 7.131969 7.613689 7.853868 4.293088 3.685086 1.750542 0.000000 9.759150 2.696224 4.774199 4.413956 4.540952 6.108115 2.202443 2.856066 3.658410 1.092495 3.466016 2.739252 5.425887 5.745075 5.580019 5.993192 6.849793 7.261075 7.979641 8.153094 3.800490 3.352210 1.765767 1.744524 0.000000 7.499335 4.098059 2.779880 4.584752 5.626233 6.511039 2.190533 2.768246 3.219122 3.461349 1.091355 2.790007 5.250916 3.620308 6.631405 4.709316 3.869200 5.748018 5.082673 5.901102 2.604059 3.536156 3.789604 3.715323 4.345322 0.000000 6.727077 4.170384 2.655227 4.197335 4.921495 6.335724 2.200624 2.900720 2.768713 2.721911 1.091518 3.461055 5.220314 3.126027 6.114371 3.764083 3.733309 4.762637 4.739411 5.174903 3.330858 2.509124 2.583420 2.962035 3.773646 1.765812 0.000000 8.290069 4.595522 4.031560 5.465993 6.227894 7.538335 2.155361 3.482362 4.040609 2.749455 1.091711 2.659742 6.385109 4.733435 7.387205 5.499403 5.145658 6.487394 6.190557 6.787549 3.752649 3.925942 3.186612 2.488831 3.725930 1.758297 1.748754 0.000000 10.615535 2.634366 4.960948 5.054324 5.710074 6.501697 2.189994 2.744205 4.248434 2.770830 3.457106 1.090275 5.597107 6.231970 6.499368 6.975533 7.031720 8.308236 8.351691 8.913594 2.955170 4.567722 3.779475 3.142344 2.567736 3.797385 4.339490 3.680307 0.000000 9.869094 3.326587 4.338847 5.164260 6.134003 6.716930 2.181472 2.743968 4.139686 3.460438 2.735098 1.092089 5.586753 5.580372 6.940143 6.596732 6.070450 7.843599 7.403599 8.190445 2.420245 4.650419 4.339535 3.742883 3.768456 2.593770 3.779542 2.988879 1.761966 0.000000 10.352106 3.932438 5.161112 5.888474 6.602610 7.654859 2.169698 3.453392 4.736824 2.725179 2.720946 1.091083 6.609398 6.264417 7.585927 7.064562 6.867935 8.271982 8.102310 8.729208 3.648532 4.860735 3.750426 2.527607 3.036820 3.142038 3.703746 2.435797 1.758217 1.758615 0.000000 9.363153 0.962838 3.995193 2.903040 3.110217 4.222277 2.600934 1.954982 2.712819 2.531675 4.008641 3.212186 3.644461 5.102296 3.879427 5.391978 6.296366 6.760758 7.497734 7.690694 2.815982 2.885292 2.790060 3.556506 2.059152 4.536748 4.277038 4.712113 2.827776 3.853245 4.049977 0.000000 7.542806 3.415831 2.885298 2.132777 3.217217 2.136121 4.774858 3.270506 2.854092 5.686023 5.273658 5.489672 1.078968 3.664487 3.135236 4.289893 4.416769 5.424604 5.521721 5.948631 2.923235 3.845569 5.616054 6.692699 5.854017 4.995107 5.305911 6.344485 5.572538 5.283109 6.537494 4.123861 0.000000 8.452960 4.718683 5.334364 3.102026 2.089420 2.140013 6.498752 5.256435 4.435616 6.409421 7.328680 7.529193 3.118787 5.613149 1.078744 5.099844 6.852672 5.999972 7.542634 7.162847 5.776984 4.524986 5.889368 7.451454 6.195744 7.638392 7.010192 8.289430 7.309722 7.894540 8.440495 4.574588 4.146175 0.000000 4.823688 4.825378 2.756187 2.668315 2.689665 4.161168 4.832853 4.153060 2.628221 4.904951 4.738295 6.310238 3.639545 2.171028 3.620958 1.081331 3.404526 2.122997 3.864946 3.366292 4.702861 2.198135 4.075151 5.680261 5.454116 5.035150 3.927946 5.633499 6.726689 6.626438 6.970892 4.805079 4.256615 4.267867 0.000000 4.842761 5.863624 2.521408 4.663145 5.770576 6.045433 5.051111 4.607666 3.912306 6.140735 4.156151 5.969459 4.888607 2.144999 6.447289 3.386676 1.082663 3.852704 2.139557 3.375925 4.212994 4.398536 5.947107 6.661716 6.981674 3.470115 3.827563 4.949324 6.773968 5.596309 6.554223 6.432564 4.447268 7.441275 4.302148 0.000000 2.852411 7.223800 4.566825 4.954775 4.914204 6.011729 6.951626 6.429031 4.915133 7.018609 6.476045 8.438413 5.646245 3.377942 5.557239 2.138025 3.851519 1.081483 3.388206 2.145326 6.839887 4.496707 6.116984 7.612941 7.686978 6.651200 5.499501 7.233614 8.987102 8.675740 8.991154 7.222559 6.115987 5.983746 2.424993 4.934164 0.000000 2.856410 7.982802 4.458517 6.277388 7.098882 7.452993 7.138754 6.762469 5.731032 7.960656 6.099564 8.223494 6.539145 3.385117 7.712705 3.865844 2.136429 3.388201 1.081550 2.151757 6.546612 5.915583 7.520123 8.400881 8.864512 5.601547 5.461167 6.751434 9.057668 7.956027 8.709630 8.419484 6.271339 8.547729 4.946481 2.460658 4.286196 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4694700 0.1814358 0.1453053 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 9.234518 0.000000 5.911180 3.576043 0.000000 7.129639 2.688968 2.344629 0.000000 7.523615 3.216726 3.518177 1.358489 0.000000 8.176527 4.052989 4.169714 2.185677 2.257533 0.000000 8.439112 2.475901 3.171614 3.863360 4.614393 5.845332 0.000000 8.138897 1.424988 2.381588 2.498207 3.420348 4.336990 1.558435 0.000000 6.791755 2.443212 1.410089 1.463779 2.457355 3.613283 2.609161 1.552068 0.000000 8.737248 2.957402 4.074305 4.304117 4.627108 6.316392 1.540259 2.557248 3.194881 0.000000 7.512392 3.822887 2.921992 4.464543 5.361171 6.537147 1.539355 2.555002 3.019650 2.510576 0.000000 9.822707 2.942076 4.388660 4.987441 5.771180 6.716979 1.540052 2.497003 3.913041 2.509154 2.502506 0.000000 7.562821 3.301587 2.939161 1.345019 2.212781 1.325127 4.767074 3.252718 2.535218 5.443496 5.334367 5.660757 0.000000 4.536524 4.810011 1.378555 3.075945 3.979723 4.710924 4.244158 3.663106 2.412681 4.898699 3.685902 5.574555 3.663946 0.000000 8.113799 3.940235 4.364001 2.091501 1.321269 1.361700 5.698416 4.340531 3.497255 5.833475 6.480356 6.709339 2.103953 4.799788 0.000000 4.033370 5.291490 2.455179 3.179053 3.620316 4.651005 4.981040 4.373849 2.885890 5.262400 4.602264 6.438354 3.915397 1.395018 4.439088 0.000000 4.025678 5.905411 2.340677 4.363529 5.348231 5.825860 5.012772 4.633642 3.638714 5.827722 4.092661 6.192803 4.738548 1.396395 6.082621 2.422569 0.000000 2.732163 6.682901 3.704410 4.515518 4.818503 5.740098 6.220716 5.737016 4.274157 6.428102 5.645240 7.686694 5.133907 2.409900 5.518422 1.395895 2.787841 0.000000 2.735308 7.176012 3.629341 5.413076 6.220496 6.723786 6.245485 5.935518 4.813669 6.898766 5.239088 7.480589 5.782836 2.414301 6.907222 2.800819 1.389082 2.422768 0.000000 1.768104 7.494468 4.143553 5.460108 5.985327 6.674303 6.752509 6.384597 5.052399 7.145635 5.903330 8.130582 5.935936 2.768423 6.652652 2.407002 2.398432 1.387959 1.392954 0.000000 8.313247 2.008311 2.413765 2.885532 4.036086 4.411644 2.170823 1.093463 2.134349 3.487089 2.826495 2.645309 3.216064 3.790175 4.738815 4.743222 4.536194 6.071818 5.908742 6.548157 0.000000 6.551525 2.937094 2.078674 2.049001 2.487452 4.200694 2.743095 2.197429 1.090936 2.804783 3.087605 4.218170 3.334578 2.597647 3.742073 2.661708 3.884043 3.969261 4.874578 4.892466 3.036873 0.000000 7.943868 3.324054 3.808457 3.963325 4.120887 6.034076 2.203624 2.838941 2.903646 1.093962 2.800371 3.484643 5.231655 4.383201 5.408906 4.502445 5.406021 5.595209 6.346170 6.412442 3.857783 2.177877 0.000000 9.155222 3.962309 4.863492 5.357287 5.684208 7.400094 2.166560 3.502646 4.164700 1.093715 2.712208 2.751299 6.495226 5.586116 6.911101 5.978207 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1.769718 1.763917 0.000000 10.566040 2.606028 4.958905 5.067030 5.699987 6.590221 2.190058 2.733919 4.238019 2.778189 3.470785 1.092436 5.682025 6.210639 6.538068 6.966417 6.971248 8.278214 8.279978 8.847437 2.955530 4.553891 3.787587 3.140082 2.568406 3.795327 4.345282 3.703577 0.000000 9.868230 3.330155 4.353636 5.178832 6.148309 6.763986 2.185767 2.749105 4.153816 3.474250 2.740404 1.094876 5.631718 5.587041 6.971857 6.624903 6.034619 7.858100 7.365103 8.167212 2.437779 4.679289 4.348040 3.746481 3.775693 2.584670 3.779552 2.998831 1.770771 0.000000 10.243646 3.935158 5.160539 5.930536 6.653077 7.749062 2.175132 3.464102 4.755560 2.732448 2.743788 1.094064 6.687702 6.224693 7.666447 7.069304 6.740144 8.236308 7.954641 8.617108 3.672658 4.895416 3.754735 2.520057 3.049037 3.160089 3.728995 2.463325 1.769923 1.769810 0.000000 9.299754 0.965908 3.972224 2.858437 2.996029 4.282956 2.683800 1.973047 2.655061 2.620570 4.080083 3.318319 3.711562 5.055912 3.852750 5.316035 6.252925 6.674756 7.440326 7.606191 2.828496 2.790757 2.854401 3.650719 2.128919 4.583800 4.312831 4.802455 2.922533 3.943754 4.161045 0.000000 7.618814 3.619703 2.841907 2.133524 3.239203 2.154826 4.840109 3.354891 2.863282 5.782630 5.250615 5.582228 1.078352 3.657707 3.161646 4.233124 4.477360 5.404894 5.594294 5.977707 2.965537 3.840732 5.694385 6.778138 5.965952 4.923185 5.229893 6.329585 5.695447 5.346804 6.620946 4.241268 0.000000 8.703395 4.755214 5.394272 3.132817 2.101889 2.154810 6.592089 5.298509 4.483598 6.557897 7.431387 7.588909 3.145781 5.733415 1.079418 5.199088 7.025325 6.149441 7.752517 7.358147 5.757929 4.582782 6.083666 7.617599 6.306529 7.693299 7.118648 8.407484 7.335849 7.917988 8.519739 4.530253 4.174954 0.000000 4.868872 4.836365 2.757257 2.643464 2.735586 4.092407 4.883181 4.166947 2.636142 4.951820 4.822816 6.360741 3.550802 2.170422 3.620201 1.081399 3.413508 2.136778 3.881861 3.378161 4.708025 2.232846 4.122600 5.760955 5.453134 5.118633 4.011114 5.726103 6.739518 6.671205 7.035374 4.716892 4.128749 4.293829 0.000000 4.888689 5.919214 2.525918 4.749990 5.892219 6.194141 4.884830 4.586818 3.916720 5.922848 3.864489 5.853833 4.999449 2.144425 6.600112 3.396962 1.083350 3.871063 2.153566 3.387878 4.275243 4.344570 5.693383 6.396038 6.795312 3.241776 3.451703 4.604613 6.692491 5.528726 6.378766 6.397677 4.534505 7.605381 4.303236 0.000000 2.872655 7.257857 4.595940 5.010737 5.032148 6.061025 6.942431 6.447562 4.942331 6.958464 6.478405 8.448275 5.661475 3.391254 5.665178 2.149559 3.870594 1.082765 3.404005 2.151199 6.884734 4.497621 6.029379 7.562422 7.600830 6.699070 5.477105 7.218471 8.972475 8.707226 8.988109 7.133786 6.078448 6.124990 2.451732 4.953816 0.000000 2.876909 8.050071 4.488990 6.398529 7.266483 7.651806 6.979412 6.758453 5.755537 7.713479 5.838290 8.111256 6.683436 3.397163 7.921830 3.883558 2.148854 3.403606 1.082742 2.156293 6.628751 5.866773 7.225861 8.091780 8.647362 5.441297 5.117498 6.404417 8.973749 7.904295 8.522970 8.369913 6.379433 8.780911 4.964563 2.487055 4.298209 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4487141 0.1823574 0.1437048 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= 572 571 572 572 572 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 1712.9484646164 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 -0.0443466938 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 1708.4102802053 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 -0.0438906057 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 1714.2286891113 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 -0.0443771625 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 1713.1158402285 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 -0.0443790202 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 1713.5111256644 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 -0.0444552867 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 1713.5581070028 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 -0.0444537986 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 1714.2919359410 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 -0.0445530284 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 1713.7713733622 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 -0.0445206669 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 1713.8235646916 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 -0.0445302645 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 1713.7388971808 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 -0.0445296813 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 1713.7507529689 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 -0.0445386552 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 1713.7638071971 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 -0.0445419033 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 1713.7491699478 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 -0.0445423705 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 1713.7487257103 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 -0.0445431025 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= 1.57D-06 NBF= 556 NBsUse= 554 1.00D-06 EigRej= 9.09D-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= 572 571 572 572 572 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1319.00930627135 -1319.21910382554 -0.209797554184 -1319.50500523581 -0.285901410275 -1319.52218482031 -0.017179584495 -1319.53397978935 -0.011794969044 -1319.53436872906 -0.000388939710 -1319.53441516807 -0.000046439007 -1319.53441813769 -0.000002969619 -1319.53441832647 -0.000000188780 -1319.53441835772 -0.000000031248 -1319.53441835960 -0.000000001882 -1319.53441835990 -0.000000000304 -1319.53441835999 -0.000000000085 -1319.53441835979 0.000000000196 -1319.53441835990 -0.000000000110 -1319.53441836 15 1.315371333868e+03 -6.545301079792e+03 2.185061641774e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605349603 LenY= 6605017251 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. 8.01245153e-01 -1.81554326e+00 4.95205246e-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 -0.015025928 0.000161268 0.003731061 0.010300122 0.007496873 -0.004470057 0.004973492 -0.009015292 -0.006890613 -0.000634767 -0.009976854 -0.001599016 0.001429169 0.005225508 0.018093397 -0.000474009 0.011107100 -0.011463046 0.000438374 -0.001302633 0.001435090 -0.007306248 -0.008786584 -0.001145331 0.005159404 -0.000079032 0.008592368 0.001150223 0.002447209 0.005259824 -0.004285967 -0.003885571 0.001168941 0.004300467 -0.002180337 -0.001948141 -0.001658159 -0.012018183 -0.011467935 -0.005959694 -0.000511029 0.002079015 0.000153168 0.017362840 0.001436261 0.002405865 0.004922533 0.002715404 0.001112605 -0.003589596 -0.003240447 -0.001112948 0.003855673 0.003257702 -0.002540675 -0.004023621 -0.002183023 0.007833187 -0.000197576 -0.001969439 -0.000728579 0.001266669 0.000578531 -0.000066195 -0.000995915 -0.002358566 -0.001419457 0.000702756 -0.000248617 0.000424145 -0.002028553 0.000693271 0.001120022 0.001079281 -0.001516435 -0.000318744 0.000458111 -0.001824344 -0.001108252 0.002134497 -0.000687156 0.001462181 -0.001104134 0.000974762 0.000527902 0.002142524 -0.000298472 -0.001213119 -0.000571427 -0.001736095 0.000177336 -0.001207390 0.001993364 0.000465121 0.001781183 0.001882088 -0.000030519 -0.000920394 0.001345584 0.000134309 0.000629142 0.000381441 0.000897984 -0.000522949 -0.000806154 0.001370810 0.000024046 -0.000287663 -0.000846952 0.000664716 0.000649088 -0.001105672 -0.000544859 -0.000126640 0.018093397 0.004677422 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1319.53797236384 -1319.53797348283 -0.000001118997 -1319.53797348698 -0.000000004147 -1319.53797349470 -0.000000007714 -1319.53797349535 -0.000000000650 -1319.53797349543 -0.000000000085 -1319.53797349538 0.000000000052 -1319.53797349538 -0.000000000005 -1319.53797350 8 1.314791397790e+03 -6.521517127419e+03 2.173486727375e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605349603 LenY= 6605017251 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) PT134964.300S Tue Sep 7 21:32:02 2021 5.14630057e-01 -1.77243327e+00 4.46002246e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1319.5379735 2.132E-9 1.356E-5 -5.9776709,3.8834867,2.0941842,-3.7353172,7.8294,9.8049678 C01 [X(C14H18Cl1N3O2)] 0.7170036 -1.445449 1.000932 -0.000004854 -0.000007394 -0.000012017 0.000052344 0.000049389 -0.000006203 0.000003061 0.000010388 0.000013430 -0.000012050 0.000000920 0.000016206 -0.000000386 0.000008573 -0.000001026 -0.000008276 0.000022589 -0.000016925 0.000019027 0.000020847 -0.000011536 -0.000060243 -0.000062208 0.000024588 -0.000007680 -0.000002115 -0.000019771 -0.000003949 -0.000010279 0.000000487 0.000001298 -0.000004782 0.000003568 -0.000009278 0.000010888 0.000013813 0.000013002 -0.000033901 0.000001242 0.000010078 -0.000001227 -0.000009707 0.000001463 -0.000000659 0.000021303 0.000011327 -0.000004872 -0.000011299 0.000002466 -0.000003474 -0.000005949 -0.000010334 -0.000006085 -0.000005981 0.000003722 -0.000004388 -0.000009314 -0.000003931 -0.000002512 -0.000006125 0.000008620 0.000006381 0.000002574 -0.000000089 0.000001687 0.000002656 -0.000003629 0.000004901 0.000009103 -0.000006005 0.000001824 0.000007856 -0.000001660 0.000007859 0.000004633 0.000001059 -0.000001959 -0.000001704 -0.000004552 0.000002747 0.000000429 0.000000316 -0.000001010 -0.000000788 0.000003507 0.000004672 0.000006436 0.000005584 0.000000832 0.000001878 0.000001865 0.000001644 0.000007362 -0.000004807 -0.000002985 0.000005895 0.000003650 0.000006919 -0.000002920 -0.000004188 0.000002035 0.000001607 -0.000004095 -0.000000906 0.000000846 0.000002809 -0.000004053 -0.000005628 -0.000001379 -0.000002847 -0.000006749 0.000006189 -0.000007436 -0.000012271 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-COPERNICIO PAULAPLA Optimization triadimenol_RR CONF2 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_RR CONF2 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_RR/octanol/CONF2/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 1.425 0.9659 1.4101 1.3786 1.3585 1.4638 1.345 1.3213 1.3251 1.3617 1.5584 1.5403 1.5394 1.5401 1.5521 1.0935 1.0909 1.094 1.0937 1.0943 1.0932 1.0925 1.0942 1.0924 1.0949 1.0941 1.0784 1.395 1.3964 1.0794 1.3959 1.0814 1.3891 1.0833 1.388 1.0828 1.393 1.0827 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 19 109.7306 119.8025 121.0356 109.8659 128.9547 102.6005 103.0751 111.2297 111.1314 107.3888 109.2191 109.0914 108.713 112.0968 110.2331 105.0094 114.0319 108.6182 106.2686 109.3277 106.9309 111.7966 111.828 105.7256 111.2913 112.4481 109.5127 112.0782 107.2402 108.3202 106.9835 111.5128 112.414 109.251 107.9467 108.0044 107.5404 111.4628 110.9732 110.1794 108.1068 108.0898 107.9038 109.8798 123.0027 127.114 124.5523 115.0222 120.4229 114.5747 121.8934 123.5306 119.4194 121.9192 118.658 120.1651 119.177 120.6569 119.6806 119.7437 120.5742 119.1095 120.2572 120.6323 119.436 119.3642 121.1997 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 -63.491 64.6849 178.7602 -80.729 158.0293 35.9886 13.9182 -166.6618 176.4304 0.4172 138.795 -102.9803 18.2945 -46.0284 72.1963 -166.529 -0.6645 179.9776 -176.271 4.3712 -0.0428 179.5602 0.5899 179.9146 -0.3409 -179.9365 56.4989 -69.6377 172.0755 178.4199 52.2832 -66.0035 -62.7988 171.0645 52.7778 60.7584 179.8773 -61.5578 -62.2667 56.8522 175.4171 179.0349 -61.8462 56.7187 53.4193 -67.9699 172.7316 176.5029 55.1137 -64.1848 -64.5633 174.0476 54.749 58.9968 -61.5573 178.994 -61.662 177.7839 58.3352 179.324 58.77 -60.6787 150.8689 31.2246 -86.7736 -82.0236 158.3321 40.3339 37.5977 -82.0466 159.9552 -179.9951 0.6781 0.6144 -178.7124 -179.8198 0.5384 -0.3738 179.9843 -0.3978 -179.9623 178.951 -0.6135 -0.0843 -179.7082 179.5522 -0.0717 -179.9258 -0.0593 -0.365 179.5016 -179.8318 0.3016 -0.2094 179.924 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00139 0.00220 0.00331 0.00355 0.00410 0.00537 0.00612 0.00703 0.00791 0.01609 0.01732 0.01805 0.02057 0.02349 0.02430 0.02577 0.02716 0.02803 0.02978 0.03223 0.03630 0.04312 0.04466 0.04502 0.04532 0.04545 0.04663 0.04677 0.04714 0.04986 0.05092 0.05674 0.05770 0.06241 0.06817 0.07254 0.07322 0.08021 0.10830 0.10991 0.11460 0.11645 0.11803 0.11822 0.11905 0.12421 0.12517 0.12986 0.14067 0.14278 0.14388 0.14609 0.15348 0.15362 0.15475 0.16325 0.17307 0.17584 0.18010 0.18545 0.19111 0.19305 0.20038 0.20761 0.21736 0.23007 0.23876 0.24752 0.25186 0.27114 0.27311 0.27753 0.28630 0.30161 0.31756 0.32714 0.32909 0.32944 0.33051 0.33111 0.33213 0.33320 0.33351 0.33588 0.33992 0.34008 0.34166 0.34968 0.35930 0.36036 0.36116 0.36141 0.36250 0.36905 0.37368 0.37790 0.38326 0.40123 0.40496 0.41848 0.44593 0.46073 0.46858 0.49841 0.50335 0.51717 0.55379 0.57047 Angle between quadratic step and forces= 73.39 degrees. 1 2 0.00036433 0.00000007 0.00000004 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 3.34123 2.69284 1.82530 2.66468 2.60509 2.56717 2.76614 2.54172 2.49684 2.50413 2.57324 2.94501 2.91067 2.90896 2.91028 2.93298 2.06634 2.06157 2.06729 2.06682 2.06785 2.06591 2.06455 2.06774 2.06441 2.06902 2.06748 2.03779 2.63620 2.63880 2.03981 2.63786 2.04355 2.62499 2.04723 2.62286 2.04613 2.63230 2.04609 1.91516 2.09095 2.11247 1.91752 2.25068 1.79072 1.79900 1.94132 1.93961 1.87429 1.90623 1.90400 1.89740 1.95646 1.92393 1.83276 1.99023 1.89574 1.85474 1.90813 1.86630 1.95122 1.95177 1.84526 1.94240 1.96259 1.91136 1.95613 1.87169 1.89054 1.86721 1.94626 1.96199 1.90679 1.88403 1.88503 1.87693 1.94539 1.93685 1.92299 1.88682 1.88652 1.88328 1.91776 2.14680 2.21856 2.17385 2.00752 2.10178 1.99971 2.12744 2.15602 2.08426 2.12789 2.07097 2.09728 2.08003 2.10586 2.08882 2.08992 2.10442 2.07885 2.09888 2.10543 2.08455 2.08330 2.11533 -1.10813 1.12897 3.11995 -1.40899 2.75813 0.62812 0.24292 -2.90880 3.07929 0.00728 2.42243 -1.79735 0.31930 -0.80335 1.26006 -2.90648 -0.01160 3.14120 -3.07651 0.07629 -0.00075 3.13392 0.01030 3.14010 -0.00595 -3.14049 0.98609 -1.21541 3.00328 3.11401 0.91251 -1.15198 -1.09605 2.98564 0.92115 1.06043 3.13945 -1.07439 -1.08676 0.99226 3.06161 3.12475 -1.07942 0.98993 0.93234 -1.18630 3.01473 3.08056 0.96192 -1.12024 -1.12684 3.03770 0.95555 1.02969 -1.07438 3.12404 -1.07621 3.10292 1.01814 3.12979 1.02573 -1.05904 2.63316 0.54497 -1.51449 -1.43158 2.76342 0.70396 0.65620 -1.43198 2.79174 -3.14151 0.01183 0.01072 -3.11912 -3.13845 0.00940 -0.00652 3.14132 -0.00694 -3.14093 3.12328 -0.01071 -0.00147 -3.13650 3.13378 -0.00125 -3.14030 -0.00103 -0.00637 3.13289 -3.13866 0.00526 -0.00365 3.14027 0.00000 0.00006 -0.00000 -0.00002 -0.00001 0.00001 -0.00000 0.00001 -0.00000 0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 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 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00001 -0.00001 -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 0.00001 -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 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 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-1.07460 -1.08700 0.99204 3.06141 3.12455 -1.07960 0.98977 0.93229 -1.18633 3.01468 3.08052 0.96190 -1.12028 -1.12692 3.03764 0.95546 1.02958 -1.07450 3.12393 -1.07637 3.10275 1.01798 3.12968 1.02560 -1.05916 2.63322 0.54499 -1.51445 -1.43157 2.76339 0.70395 0.65637 -1.43186 2.79188 -3.14149 0.01181 0.01069 -3.11919 -3.13846 0.00938 -0.00650 3.14134 -0.00693 -3.14094 3.12333 -0.01067 -0.00147 -3.13650 3.13378 -0.00125 -3.14028 -0.00102 -0.00634 3.13292 -3.13869 0.00524 -0.00368 3.14025 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000064 0.000006 0.001896 0.000364 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.158675e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 576 A 556 A 556 881 576 78 78 1713.7487257103 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 -0.0445431025 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 9.234518 0.000000 5.911180 3.576043 0.000000 7.129639 2.688968 2.344629 0.000000 7.523615 3.216726 3.518177 1.358489 0.000000 8.176527 4.052989 4.169714 2.185677 2.257533 0.000000 8.439112 2.475901 3.171614 3.863360 4.614393 5.845332 0.000000 8.138897 1.424988 2.381588 2.498207 3.420348 4.336990 1.558435 0.000000 6.791755 2.443212 1.410089 1.463779 2.457355 3.613283 2.609161 1.552068 0.000000 8.737248 2.957402 4.074305 4.304117 4.627108 6.316392 1.540259 2.557248 3.194881 0.000000 7.512392 3.822887 2.921992 4.464543 5.361171 6.537147 1.539355 2.555002 3.019650 2.510576 0.000000 9.822707 2.942076 4.388660 4.987441 5.771180 6.716979 1.540052 2.497003 3.913041 2.509154 2.502506 0.000000 7.562821 3.301587 2.939161 1.345019 2.212781 1.325127 4.767074 3.252718 2.535218 5.443496 5.334367 5.660757 0.000000 4.536524 4.810011 1.378555 3.075945 3.979723 4.710924 4.244158 3.663106 2.412681 4.898699 3.685902 5.574555 3.663946 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4.411644 2.170823 1.093463 2.134349 3.487089 2.826495 2.645309 3.216064 3.790175 4.738815 4.743222 4.536194 6.071818 5.908742 6.548157 0.000000 6.551525 2.937094 2.078674 2.049001 2.487452 4.200694 2.743095 2.197429 1.090936 2.804783 3.087605 4.218170 3.334578 2.597647 3.742073 2.661708 3.884043 3.969261 4.874578 4.892466 3.036873 0.000000 7.943868 3.324054 3.808457 3.963325 4.120887 6.034076 2.203624 2.838941 2.903646 1.093962 2.800371 3.484643 5.231655 4.383201 5.408906 4.502445 5.406021 5.595209 6.346170 6.412442 3.857783 2.177877 0.000000 9.155222 3.962309 4.863492 5.357287 5.684208 7.400094 2.166560 3.502646 4.164700 1.093715 2.712208 2.751299 6.495226 5.586116 6.911101 5.978207 6.358937 7.031358 7.358690 7.644389 4.311085 3.723407 1.761302 0.000000 9.583880 2.678015 4.729958 4.449977 4.577483 6.246395 2.199278 2.839898 3.629201 1.094260 3.481768 2.748636 5.533138 5.648760 5.685690 5.923432 6.686363 7.145716 7.789224 7.975590 3.790271 3.306381 1.773896 1.758631 0.000000 7.459667 4.111484 2.756778 4.596354 5.689150 6.509165 2.190665 2.765089 3.241615 3.477342 1.093231 2.795298 5.224892 3.583393 6.676028 4.744047 3.729886 5.759836 4.958307 5.837175 2.601390 3.611271 3.793324 3.741505 4.348389 0.000000 6.538051 4.190155 2.564578 4.222262 5.022880 6.361884 2.201294 2.893237 2.773766 2.742480 1.092512 3.475740 5.205421 2.968703 6.200201 3.728477 3.428487 4.674490 4.441527 4.963426 3.319642 2.585595 2.585966 3.008032 3.784027 1.767706 0.000000 8.091305 4.625335 3.989073 5.512122 6.329830 7.600620 2.162771 3.495784 4.066157 2.769163 1.094199 2.680986 6.413774 4.627085 7.488859 5.486624 4.885408 6.415030 5.910635 6.588984 3.770939 4.000048 3.186878 2.518224 3.751476 1.769718 1.763917 0.000000 10.566040 2.606028 4.958905 5.067030 5.699987 6.590221 2.190058 2.733919 4.238019 2.778189 3.470785 1.092436 5.682025 6.210639 6.538068 6.966417 6.971248 8.278214 8.279978 8.847437 2.955530 4.553891 3.787587 3.140082 2.568406 3.795327 4.345282 3.703577 0.000000 9.868230 3.330155 4.353636 5.178832 6.148309 6.763986 2.185767 2.749105 4.153816 3.474250 2.740404 1.094876 5.631718 5.587041 6.971857 6.624903 6.034619 7.858100 7.365103 8.167212 2.437779 4.679289 4.348040 3.746481 3.775693 2.584670 3.779552 2.998831 1.770771 0.000000 10.243646 3.935158 5.160539 5.930536 6.653077 7.749062 2.175132 3.464102 4.755560 2.732448 2.743788 1.094064 6.687702 6.224693 7.666447 7.069304 6.740144 8.236308 7.954641 8.617108 3.672658 4.895416 3.754735 2.520057 3.049037 3.160089 3.728995 2.463325 1.769923 1.769810 0.000000 9.299754 0.965908 3.972224 2.858437 2.996029 4.282956 2.683800 1.973047 2.655061 2.620570 4.080083 3.318319 3.711562 5.055912 3.852750 5.316035 6.252925 6.674756 7.440326 7.606191 2.828496 2.790757 2.854401 3.650719 2.128919 4.583800 4.312831 4.802455 2.922533 3.943754 4.161045 0.000000 7.618814 3.619703 2.841907 2.133524 3.239203 2.154826 4.840109 3.354891 2.863282 5.782630 5.250615 5.582228 1.078352 3.657707 3.161646 4.233124 4.477360 5.404894 5.594294 5.977707 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5.528726 6.378766 6.397677 4.534505 7.605381 4.303236 0.000000 2.872655 7.257857 4.595940 5.010737 5.032148 6.061025 6.942431 6.447562 4.942331 6.958464 6.478405 8.448275 5.661475 3.391254 5.665178 2.149559 3.870594 1.082765 3.404005 2.151199 6.884734 4.497621 6.029379 7.562422 7.600830 6.699070 5.477105 7.218471 8.972475 8.707226 8.988109 7.133786 6.078448 6.124990 2.451732 4.953816 0.000000 2.876909 8.050071 4.488990 6.398529 7.266483 7.651806 6.979412 6.758453 5.755537 7.713479 5.838290 8.111256 6.683436 3.397163 7.921830 3.883558 2.148854 3.403606 1.082742 2.156293 6.628751 5.866773 7.225861 8.091780 8.647362 5.441297 5.117498 6.404417 8.973749 7.904295 8.522970 8.369913 6.379433 8.780911 4.964563 2.487055 4.298209 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4487141 0.1823574 0.1437048 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= 1.57D-06 NBF= 556 NBsUse= 554 1.00D-06 EigRej= 9.09D-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= 572 571 572 572 572 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1319.53797349536 -1319.53797350 1 1.314791397384e+03 -6.521517127054e+03 2.173486727416e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605349603 LenY= 6605017251 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. 11752 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 6606028800 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 7.56D+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= 3.73D+01 1.32D+00. 114 vectors produced by pass 2 Test12= 3.71D-14 1.00D-09 XBig12= 3.25D-01 5.94D-02. 114 vectors produced by pass 3 Test12= 3.71D-14 1.00D-09 XBig12= 1.59D-03 4.16D-03. 114 vectors produced by pass 4 Test12= 3.71D-14 1.00D-09 XBig12= 4.64D-06 2.46D-04. 97 vectors produced by pass 5 Test12= 3.71D-14 1.00D-09 XBig12= 7.53D-09 9.85D-06. 40 vectors produced by pass 6 Test12= 3.71D-14 1.00D-09 XBig12= 1.10D-11 3.71D-07. 3 vectors produced by pass 7 Test12= 3.71D-14 1.00D-09 XBig12= 1.59D-14 1.83D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 710 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 271.44 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 304.491 12.335 261.344 -5.693 25.391 248.487 319.663 14.301 283.005 -8.615 31.965 293.765 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT102625.100S Tue Sep 7 23:19:39 2021 5.14630043e-01 -1.77243252e+00 4.46001629e-01 3.04491254e+02 1.23353750e+01 2.61344077e+02 -5.69344288e+00 2.53912899e+01 2.48486673e+02 -19.0908 -5.9842 -0.0021 -0.0020 -0.0017 8.7638 21.5846 39.0280 46.2258 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 21.3658 38.8858 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0.000002806 -0.000004048 -0.000005625 -0.000001378 -0.000002848 -0.000006750 0.000006186 -0.000007438 -0.000012271 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 7-Sep-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_RR/octanol/CONF2/ #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_RR CONF2 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 1713.7487257103 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 -0.0445431025 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 9.234518 0.000000 5.911180 3.576043 0.000000 7.129639 2.688968 2.344629 0.000000 7.523615 3.216726 3.518177 1.358489 0.000000 8.176527 4.052989 4.169714 2.185677 2.257533 0.000000 8.439112 2.475901 3.171614 3.863360 4.614393 5.845332 0.000000 8.138897 1.424988 2.381588 2.498207 3.420348 4.336990 1.558435 0.000000 6.791755 2.443212 1.410089 1.463779 2.457355 3.613283 2.609161 1.552068 0.000000 8.737248 2.957402 4.074305 4.304117 4.627108 6.316392 1.540259 2.557248 3.194881 0.000000 7.512392 3.822887 2.921992 4.464543 5.361171 6.537147 1.539355 2.555002 3.019650 2.510576 0.000000 9.822707 2.942076 4.388660 4.987441 5.771180 6.716979 1.540052 2.497003 3.913041 2.509154 2.502506 0.000000 7.562821 3.301587 2.939161 1.345019 2.212781 1.325127 4.767074 3.252718 2.535218 5.443496 5.334367 5.660757 0.000000 4.536524 4.810011 1.378555 3.075945 3.979723 4.710924 4.244158 3.663106 2.412681 4.898699 3.685902 5.574555 3.663946 0.000000 8.113799 3.940235 4.364001 2.091501 1.321269 1.361700 5.698416 4.340531 3.497255 5.833475 6.480356 6.709339 2.103953 4.799788 0.000000 4.033370 5.291490 2.455179 3.179053 3.620316 4.651005 4.981040 4.373849 2.885890 5.262400 4.602264 6.438354 3.915397 1.395018 4.439088 0.000000 4.025678 5.905411 2.340677 4.363529 5.348231 5.825860 5.012772 4.633642 3.638714 5.827722 4.092661 6.192803 4.738548 1.396395 6.082621 2.422569 0.000000 2.732163 6.682901 3.704410 4.515518 4.818503 5.740098 6.220716 5.737016 4.274157 6.428102 5.645240 7.686694 5.133907 2.409900 5.518422 1.395895 2.787841 0.000000 2.735308 7.176012 3.629341 5.413076 6.220496 6.723786 6.245485 5.935518 4.813669 6.898766 5.239088 7.480589 5.782836 2.414301 6.907222 2.800819 1.389082 2.422768 0.000000 1.768104 7.494468 4.143553 5.460108 5.985327 6.674303 6.752509 6.384597 5.052399 7.145635 5.903330 8.130582 5.935936 2.768423 6.652652 2.407002 2.398432 1.387959 1.392954 0.000000 8.313247 2.008311 2.413765 2.885532 4.036086 4.411644 2.170823 1.093463 2.134349 3.487089 2.826495 2.645309 3.216064 3.790175 4.738815 4.743222 4.536194 6.071818 5.908742 6.548157 0.000000 6.551525 2.937094 2.078674 2.049001 2.487452 4.200694 2.743095 2.197429 1.090936 2.804783 3.087605 4.218170 3.334578 2.597647 3.742073 2.661708 3.884043 3.969261 4.874578 4.892466 3.036873 0.000000 7.943868 3.324054 3.808457 3.963325 4.120887 6.034076 2.203624 2.838941 2.903646 1.093962 2.800371 3.484643 5.231655 4.383201 5.408906 4.502445 5.406021 5.595209 6.346170 6.412442 3.857783 2.177877 0.000000 9.155222 3.962309 4.863492 5.357287 5.684208 7.400094 2.166560 3.502646 4.164700 1.093715 2.712208 2.751299 6.495226 5.586116 6.911101 5.978207 6.358937 7.031358 7.358690 7.644389 4.311085 3.723407 1.761302 0.000000 9.583880 2.678015 4.729958 4.449977 4.577483 6.246395 2.199278 2.839898 3.629201 1.094260 3.481768 2.748636 5.533138 5.648760 5.685690 5.923432 6.686363 7.145716 7.789224 7.975590 3.790271 3.306381 1.773896 1.758631 0.000000 7.459667 4.111484 2.756778 4.596354 5.689150 6.509165 2.190665 2.765089 3.241615 3.477342 1.093231 2.795298 5.224892 3.583393 6.676028 4.744047 3.729886 5.759836 4.958307 5.837175 2.601390 3.611271 3.793324 3.741505 4.348389 0.000000 6.538051 4.190155 2.564578 4.222262 5.022880 6.361884 2.201294 2.893237 2.773766 2.742480 1.092512 3.475740 5.205421 2.968703 6.200201 3.728477 3.428487 4.674490 4.441527 4.963426 3.319642 2.585595 2.585966 3.008032 3.784027 1.767706 0.000000 8.091305 4.625335 3.989073 5.512122 6.329830 7.600620 2.162771 3.495784 4.066157 2.769163 1.094199 2.680986 6.413774 4.627085 7.488859 5.486624 4.885408 6.415030 5.910635 6.588984 3.770939 4.000048 3.186878 2.518224 3.751476 1.769718 1.763917 0.000000 10.566040 2.606028 4.958905 5.067030 5.699987 6.590221 2.190058 2.733919 4.238019 2.778189 3.470785 1.092436 5.682025 6.210639 6.538068 6.966417 6.971248 8.278214 8.279978 8.847437 2.955530 4.553891 3.787587 3.140082 2.568406 3.795327 4.345282 3.703577 0.000000 9.868230 3.330155 4.353636 5.178832 6.148309 6.763986 2.185767 2.749105 4.153816 3.474250 2.740404 1.094876 5.631718 5.587041 6.971857 6.624903 6.034619 7.858100 7.365103 8.167212 2.437779 4.679289 4.348040 3.746481 3.775693 2.584670 3.779552 2.998831 1.770771 0.000000 10.243646 3.935158 5.160539 5.930536 6.653077 7.749062 2.175132 3.464102 4.755560 2.732448 2.743788 1.094064 6.687702 6.224693 7.666447 7.069304 6.740144 8.236308 7.954641 8.617108 3.672658 4.895416 3.754735 2.520057 3.049037 3.160089 3.728995 2.463325 1.769923 1.769810 0.000000 9.299754 0.965908 3.972224 2.858437 2.996029 4.282956 2.683800 1.973047 2.655061 2.620570 4.080083 3.318319 3.711562 5.055912 3.852750 5.316035 6.252925 6.674756 7.440326 7.606191 2.828496 2.790757 2.854401 3.650719 2.128919 4.583800 4.312831 4.802455 2.922533 3.943754 4.161045 0.000000 7.618814 3.619703 2.841907 2.133524 3.239203 2.154826 4.840109 3.354891 2.863282 5.782630 5.250615 5.582228 1.078352 3.657707 3.161646 4.233124 4.477360 5.404894 5.594294 5.977707 2.965537 3.840732 5.694385 6.778138 5.965952 4.923185 5.229893 6.329585 5.695447 5.346804 6.620946 4.241268 0.000000 8.703395 4.755214 5.394272 3.132817 2.101889 2.154810 6.592089 5.298509 4.483598 6.557897 7.431387 7.588909 3.145781 5.733415 1.079418 5.199088 7.025325 6.149441 7.752517 7.358147 5.757929 4.582782 6.083666 7.617599 6.306529 7.693299 7.118648 8.407484 7.335849 7.917988 8.519739 4.530253 4.174954 0.000000 4.868872 4.836365 2.757257 2.643464 2.735586 4.092407 4.883181 4.166947 2.636142 4.951820 4.822816 6.360741 3.550802 2.170422 3.620201 1.081399 3.413508 2.136778 3.881861 3.378161 4.708025 2.232846 4.122600 5.760955 5.453134 5.118633 4.011114 5.726103 6.739518 6.671205 7.035374 4.716892 4.128749 4.293829 0.000000 4.888689 5.919214 2.525918 4.749990 5.892219 6.194141 4.884830 4.586818 3.916720 5.922848 3.864489 5.853833 4.999449 2.144425 6.600112 3.396962 1.083350 3.871063 2.153566 3.387878 4.275243 4.344570 5.693383 6.396038 6.795312 3.241776 3.451703 4.604613 6.692491 5.528726 6.378766 6.397677 4.534505 7.605381 4.303236 0.000000 2.872655 7.257857 4.595940 5.010737 5.032148 6.061025 6.942431 6.447562 4.942331 6.958464 6.478405 8.448275 5.661475 3.391254 5.665178 2.149559 3.870594 1.082765 3.404005 2.151199 6.884734 4.497621 6.029379 7.562422 7.600830 6.699070 5.477105 7.218471 8.972475 8.707226 8.988109 7.133786 6.078448 6.124990 2.451732 4.953816 0.000000 2.876909 8.050071 4.488990 6.398529 7.266483 7.651806 6.979412 6.758453 5.755537 7.713479 5.838290 8.111256 6.683436 3.397163 7.921830 3.883558 2.148854 3.403606 1.082742 2.156293 6.628751 5.866773 7.225861 8.091780 8.647362 5.441297 5.117498 6.404417 8.973749 7.904295 8.522970 8.369913 6.379433 8.780911 4.964563 2.487055 4.298209 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4487141 0.1823574 0.1437048 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= 1.57D-06 NBF= 556 NBsUse= 554 1.00D-06 EigRej= 9.09D-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= 572 571 572 572 572 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1319.53797349534 -1319.53797350 1 1.314791397200e+03 -6.521517127132e+03 2.173486727677e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605349603 LenY= 6605017251 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. PT1319.300S Tue Sep 7 23:21:24 2021 GINC-COPERNICIO PAULAPLA 07-Sep-2021 0 Wavefunction triadimenol_RR CONF2 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1319.5379735 RMSD=3.067e-09 Dipole=0.7170036,-1.4454495,1.0009329 Quadrupole=-5.977667,3.8834829,2.0941841,-3.7353179,7.8294014,9.8049736 PG=C01 [X(C14H18Cl1N3O2)] 0 -5.360825927 -0.6640585408 1.0872627923 0 3.6597448292 0.5605860346 -0.4638233681 0 0.2908023074 -0.6249950589 -0.6446782338 0 1.1714510929 1.5465781895 -0.7222103266 0 1.2904363735 2.6837667745 0.0113671365 0 1.078356418 3.1697079978 -2.1830209388 0 3.022827793 -1.5403412148 0.680958597 0 2.6466340034 -0.4351883405 -0.3514335978 0 1.2678351973 0.2287104112 -0.0924604135 0 3.3173114706 -0.933182469 2.0655292297 0 1.8973991389 -2.5821945524 0.8134902723 0 4.2894245234 -2.2447681385 0.1601171202 0 1.0548063059 1.8540795914 -2.026400553 0 -1.0112146181 -0.556168977 -0.196986127 0 1.2282550545 3.6288690903 -0.9098638867 0 -1.5276739447 0.4827768268 0.577569094 0 -1.8265624003 -1.6210246085 -0.5858429421 0 -2.8658423219 0.4435037756 0.9728986921 0 -3.1595510199 -1.6577587824 -0.19681656 0 -3.6662267381 -0.6218518456 0.5845271794 0 2.5858185089 -0.8905517563 -1.3437067967 0 1.1031491916 0.3972547028 0.9727220888 0 2.4554738254 -0.4026411251 2.4808773867 0 3.5754300398 -1.7315321458 2.7671171024 0 4.1662952451 -0.2432710216 2.0399709871 0 1.6152898006 -2.9935360228 -0.159323827 0 0.9990075868 -2.1682270603 1.2772850286 0 2.2426531183 -3.4081437437 1.4426799672 0 5.1162870998 -1.5413984917 0.0376994099 0 4.1026257711 -2.7220587159 -0.807381756 0 4.6053450046 -3.0214672563 0.8629040094 0 3.7570615168 1.023283649 0.378446788 0 0.9483369066 1.1087069453 -2.7983637189 0 1.286313252 4.6766068517 -0.656844623 0 -0.9236457969 1.3290036014 0.8750163609 0 -1.4045751241 -2.4170058933 -1.1874970877 0 -3.2723199903 1.2474166443 1.5736317535 0 -3.7918796569 -2.4850745475 -0.4935317558 Gaussian 16 7-Sep-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_RR/octanol/CONF2/ #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_RR CONF2 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 1713.7487257103 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 -0.0445431025 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 9.234518 0.000000 5.911180 3.576043 0.000000 7.129639 2.688968 2.344629 0.000000 7.523615 3.216726 3.518177 1.358489 0.000000 8.176527 4.052989 4.169714 2.185677 2.257533 0.000000 8.439112 2.475901 3.171614 3.863360 4.614393 5.845332 0.000000 8.138897 1.424988 2.381588 2.498207 3.420348 4.336990 1.558435 0.000000 6.791755 2.443212 1.410089 1.463779 2.457355 3.613283 2.609161 1.552068 0.000000 8.737248 2.957402 4.074305 4.304117 4.627108 6.316392 1.540259 2.557248 3.194881 0.000000 7.512392 3.822887 2.921992 4.464543 5.361171 6.537147 1.539355 2.555002 3.019650 2.510576 0.000000 9.822707 2.942076 4.388660 4.987441 5.771180 6.716979 1.540052 2.497003 3.913041 2.509154 2.502506 0.000000 7.562821 3.301587 2.939161 1.345019 2.212781 1.325127 4.767074 3.252718 2.535218 5.443496 5.334367 5.660757 0.000000 4.536524 4.810011 1.378555 3.075945 3.979723 4.710924 4.244158 3.663106 2.412681 4.898699 3.685902 5.574555 3.663946 0.000000 8.113799 3.940235 4.364001 2.091501 1.321269 1.361700 5.698416 4.340531 3.497255 5.833475 6.480356 6.709339 2.103953 4.799788 0.000000 4.033370 5.291490 2.455179 3.179053 3.620316 4.651005 4.981040 4.373849 2.885890 5.262400 4.602264 6.438354 3.915397 1.395018 4.439088 0.000000 4.025678 5.905411 2.340677 4.363529 5.348231 5.825860 5.012772 4.633642 3.638714 5.827722 4.092661 6.192803 4.738548 1.396395 6.082621 2.422569 0.000000 2.732163 6.682901 3.704410 4.515518 4.818503 5.740098 6.220716 5.737016 4.274157 6.428102 5.645240 7.686694 5.133907 2.409900 5.518422 1.395895 2.787841 0.000000 2.735308 7.176012 3.629341 5.413076 6.220496 6.723786 6.245485 5.935518 4.813669 6.898766 5.239088 7.480589 5.782836 2.414301 6.907222 2.800819 1.389082 2.422768 0.000000 1.768104 7.494468 4.143553 5.460108 5.985327 6.674303 6.752509 6.384597 5.052399 7.145635 5.903330 8.130582 5.935936 2.768423 6.652652 2.407002 2.398432 1.387959 1.392954 0.000000 8.313247 2.008311 2.413765 2.885532 4.036086 4.411644 2.170823 1.093463 2.134349 3.487089 2.826495 2.645309 3.216064 3.790175 4.738815 4.743222 4.536194 6.071818 5.908742 6.548157 0.000000 6.551525 2.937094 2.078674 2.049001 2.487452 4.200694 2.743095 2.197429 1.090936 2.804783 3.087605 4.218170 3.334578 2.597647 3.742073 2.661708 3.884043 3.969261 4.874578 4.892466 3.036873 0.000000 7.943868 3.324054 3.808457 3.963325 4.120887 6.034076 2.203624 2.838941 2.903646 1.093962 2.800371 3.484643 5.231655 4.383201 5.408906 4.502445 5.406021 5.595209 6.346170 6.412442 3.857783 2.177877 0.000000 9.155222 3.962309 4.863492 5.357287 5.684208 7.400094 2.166560 3.502646 4.164700 1.093715 2.712208 2.751299 6.495226 5.586116 6.911101 5.978207 6.358937 7.031358 7.358690 7.644389 4.311085 3.723407 1.761302 0.000000 9.583880 2.678015 4.729958 4.449977 4.577483 6.246395 2.199278 2.839898 3.629201 1.094260 3.481768 2.748636 5.533138 5.648760 5.685690 5.923432 6.686363 7.145716 7.789224 7.975590 3.790271 3.306381 1.773896 1.758631 0.000000 7.459667 4.111484 2.756778 4.596354 5.689150 6.509165 2.190665 2.765089 3.241615 3.477342 1.093231 2.795298 5.224892 3.583393 6.676028 4.744047 3.729886 5.759836 4.958307 5.837175 2.601390 3.611271 3.793324 3.741505 4.348389 0.000000 6.538051 4.190155 2.564578 4.222262 5.022880 6.361884 2.201294 2.893237 2.773766 2.742480 1.092512 3.475740 5.205421 2.968703 6.200201 3.728477 3.428487 4.674490 4.441527 4.963426 3.319642 2.585595 2.585966 3.008032 3.784027 1.767706 0.000000 8.091305 4.625335 3.989073 5.512122 6.329830 7.600620 2.162771 3.495784 4.066157 2.769163 1.094199 2.680986 6.413774 4.627085 7.488859 5.486624 4.885408 6.415030 5.910635 6.588984 3.770939 4.000048 3.186878 2.518224 3.751476 1.769718 1.763917 0.000000 10.566040 2.606028 4.958905 5.067030 5.699987 6.590221 2.190058 2.733919 4.238019 2.778189 3.470785 1.092436 5.682025 6.210639 6.538068 6.966417 6.971248 8.278214 8.279978 8.847437 2.955530 4.553891 3.787587 3.140082 2.568406 3.795327 4.345282 3.703577 0.000000 9.868230 3.330155 4.353636 5.178832 6.148309 6.763986 2.185767 2.749105 4.153816 3.474250 2.740404 1.094876 5.631718 5.587041 6.971857 6.624903 6.034619 7.858100 7.365103 8.167212 2.437779 4.679289 4.348040 3.746481 3.775693 2.584670 3.779552 2.998831 1.770771 0.000000 10.243646 3.935158 5.160539 5.930536 6.653077 7.749062 2.175132 3.464102 4.755560 2.732448 2.743788 1.094064 6.687702 6.224693 7.666447 7.069304 6.740144 8.236308 7.954641 8.617108 3.672658 4.895416 3.754735 2.520057 3.049037 3.160089 3.728995 2.463325 1.769923 1.769810 0.000000 9.299754 0.965908 3.972224 2.858437 2.996029 4.282956 2.683800 1.973047 2.655061 2.620570 4.080083 3.318319 3.711562 5.055912 3.852750 5.316035 6.252925 6.674756 7.440326 7.606191 2.828496 2.790757 2.854401 3.650719 2.128919 4.583800 4.312831 4.802455 2.922533 3.943754 4.161045 0.000000 7.618814 3.619703 2.841907 2.133524 3.239203 2.154826 4.840109 3.354891 2.863282 5.782630 5.250615 5.582228 1.078352 3.657707 3.161646 4.233124 4.477360 5.404894 5.594294 5.977707 2.965537 3.840732 5.694385 6.778138 5.965952 4.923185 5.229893 6.329585 5.695447 5.346804 6.620946 4.241268 0.000000 8.703395 4.755214 5.394272 3.132817 2.101889 2.154810 6.592089 5.298509 4.483598 6.557897 7.431387 7.588909 3.145781 5.733415 1.079418 5.199088 7.025325 6.149441 7.752517 7.358147 5.757929 4.582782 6.083666 7.617599 6.306529 7.693299 7.118648 8.407484 7.335849 7.917988 8.519739 4.530253 4.174954 0.000000 4.868872 4.836365 2.757257 2.643464 2.735586 4.092407 4.883181 4.166947 2.636142 4.951820 4.822816 6.360741 3.550802 2.170422 3.620201 1.081399 3.413508 2.136778 3.881861 3.378161 4.708025 2.232846 4.122600 5.760955 5.453134 5.118633 4.011114 5.726103 6.739518 6.671205 7.035374 4.716892 4.128749 4.293829 0.000000 4.888689 5.919214 2.525918 4.749990 5.892219 6.194141 4.884830 4.586818 3.916720 5.922848 3.864489 5.853833 4.999449 2.144425 6.600112 3.396962 1.083350 3.871063 2.153566 3.387878 4.275243 4.344570 5.693383 6.396038 6.795312 3.241776 3.451703 4.604613 6.692491 5.528726 6.378766 6.397677 4.534505 7.605381 4.303236 0.000000 2.872655 7.257857 4.595940 5.010737 5.032148 6.061025 6.942431 6.447562 4.942331 6.958464 6.478405 8.448275 5.661475 3.391254 5.665178 2.149559 3.870594 1.082765 3.404005 2.151199 6.884734 4.497621 6.029379 7.562422 7.600830 6.699070 5.477105 7.218471 8.972475 8.707226 8.988109 7.133786 6.078448 6.124990 2.451732 4.953816 0.000000 2.876909 8.050071 4.488990 6.398529 7.266483 7.651806 6.979412 6.758453 5.755537 7.713479 5.838290 8.111256 6.683436 3.397163 7.921830 3.883558 2.148854 3.403606 1.082742 2.156293 6.628751 5.866773 7.225861 8.091780 8.647362 5.441297 5.117498 6.404417 8.973749 7.904295 8.522970 8.369913 6.379433 8.780911 4.964563 2.487055 4.298209 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4487141 0.1823574 0.1437048 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= 1.57D-06 NBF= 556 NBsUse= 554 1.00D-06 EigRej= 9.09D-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= 572 571 572 572 572 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1319.53797349534 -1319.53797350 1 1.314791397200e+03 -6.521517127132e+03 2.173486727677e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605349603 LenY= 6605017251 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 4.8983 253.12 0.0326 0.000 77 80 0.24433 78 79 0.65163 -1319.35796357 2 Singlet-A 5.4353 228.11 0.0178 0.000 78 80 0.25745 78 81 0.64775 3 Singlet-A 5.5351 224.00 0.2444 0.000 77 79 -0.22330 78 80 0.60356 78 81 -0.26780 4 Singlet-A 5.7088 217.18 0.0005 0.000 78 82 0.45621 78 83 0.50723 78 84 0.11521 5 Singlet-A 5.9526 208.29 0.0047 0.000 78 82 -0.42627 78 83 0.45271 78 84 -0.31778 6 Singlet-A 6.1265 202.38 0.0492 0.000 76 79 0.60241 77 79 0.34622 7 Singlet-A 6.2389 198.73 0.0100 0.000 74 79 0.14002 74 81 0.61701 75 81 0.10934 76 81 0.12534 77 81 0.16836 8 Singlet-A 6.2907 197.09 0.0404 0.000 77 79 -0.11256 78 82 -0.29900 78 83 0.12199 78 84 0.59062 9 Singlet-A 6.3795 194.35 0.1381 0.000 74 81 -0.14716 76 79 -0.13611 76 80 0.13681 77 79 0.19215 77 80 0.42454 77 81 0.33586 78 79 -0.12563 78 85 0.18238 10 Singlet-A 6.4055 193.56 0.1696 0.000 76 79 -0.14819 76 80 -0.31999 77 79 0.23663 77 80 -0.28728 77 81 0.39717 78 85 -0.18017 PT49693S Wed Sep 8 00:13:29 2021 GINC-COPERNICIO PAULAPLA 08-Sep-2021 0 Electronic spectrum triadimenol_RR CONF2 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1319.5379735 RMSD=3.162e-09 PG=C01 [X(C14H18Cl1N3O2)] 0 -5.360825927 -0.6640585408 1.0872627923 0 3.6597448292 0.5605860346 -0.4638233681 0 0.2908023074 -0.6249950589 -0.6446782338 0 1.1714510929 1.5465781895 -0.7222103266 0 1.2904363735 2.6837667745 0.0113671365 0 1.078356418 3.1697079978 -2.1830209388 0 3.022827793 -1.5403412148 0.680958597 0 2.6466340034 -0.4351883405 -0.3514335978 0 1.2678351973 0.2287104112 -0.0924604135 0 3.3173114706 -0.933182469 2.0655292297 0 1.8973991389 -2.5821945524 0.8134902723 0 4.2894245234 -2.2447681385 0.1601171202 0 1.0548063059 1.8540795914 -2.026400553 0 -1.0112146181 -0.556168977 -0.196986127 0 1.2282550545 3.6288690903 -0.9098638867 0 -1.5276739447 0.4827768268 0.577569094 0 -1.8265624003 -1.6210246085 -0.5858429421 0 -2.8658423219 0.4435037756 0.9728986921 0 -3.1595510199 -1.6577587824 -0.19681656 0 -3.6662267381 -0.6218518456 0.5845271794 0 2.5858185089 -0.8905517563 -1.3437067967 0 1.1031491916 0.3972547028 0.9727220888 0 2.4554738254 -0.4026411251 2.4808773867 0 3.5754300398 -1.7315321458 2.7671171024 0 4.1662952451 -0.2432710216 2.0399709871 0 1.6152898006 -2.9935360228 -0.159323827 0 0.9990075868 -2.1682270603 1.2772850286 0 2.2426531183 -3.4081437437 1.4426799672 0 5.1162870998 -1.5413984917 0.0376994099 0 4.1026257711 -2.7220587159 -0.807381756 0 4.6053450046 -3.0214672563 0.8629040094 0 3.7570615168 1.023283649 0.378446788 0 0.9483369066 1.1087069453 -2.7983637189 0 1.286313252 4.6766068517 -0.656844623 0 -0.9236457969 1.3290036014 0.8750163609 0 -1.4045751241 -2.4170058933 -1.1874970877 0 -3.2723199903 1.2474166443 1.5736317535 0 -3.7918796569 -2.4850745475 -0.4935317558 Gaussian 16 8-Sep-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_RR/octanol/CONF2/ #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_RR CONF2 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 1713.7487257103 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 -0.0445431025 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 9.234518 0.000000 5.911180 3.576043 0.000000 7.129639 2.688968 2.344629 0.000000 7.523615 3.216726 3.518177 1.358489 0.000000 8.176527 4.052989 4.169714 2.185677 2.257533 0.000000 8.439112 2.475901 3.171614 3.863360 4.614393 5.845332 0.000000 8.138897 1.424988 2.381588 2.498207 3.420348 4.336990 1.558435 0.000000 6.791755 2.443212 1.410089 1.463779 2.457355 3.613283 2.609161 1.552068 0.000000 8.737248 2.957402 4.074305 4.304117 4.627108 6.316392 1.540259 2.557248 3.194881 0.000000 7.512392 3.822887 2.921992 4.464543 5.361171 6.537147 1.539355 2.555002 3.019650 2.510576 0.000000 9.822707 2.942076 4.388660 4.987441 5.771180 6.716979 1.540052 2.497003 3.913041 2.509154 2.502506 0.000000 7.562821 3.301587 2.939161 1.345019 2.212781 1.325127 4.767074 3.252718 2.535218 5.443496 5.334367 5.660757 0.000000 4.536524 4.810011 1.378555 3.075945 3.979723 4.710924 4.244158 3.663106 2.412681 4.898699 3.685902 5.574555 3.663946 0.000000 8.113799 3.940235 4.364001 2.091501 1.321269 1.361700 5.698416 4.340531 3.497255 5.833475 6.480356 6.709339 2.103953 4.799788 0.000000 4.033370 5.291490 2.455179 3.179053 3.620316 4.651005 4.981040 4.373849 2.885890 5.262400 4.602264 6.438354 3.915397 1.395018 4.439088 0.000000 4.025678 5.905411 2.340677 4.363529 5.348231 5.825860 5.012772 4.633642 3.638714 5.827722 4.092661 6.192803 4.738548 1.396395 6.082621 2.422569 0.000000 2.732163 6.682901 3.704410 4.515518 4.818503 5.740098 6.220716 5.737016 4.274157 6.428102 5.645240 7.686694 5.133907 2.409900 5.518422 1.395895 2.787841 0.000000 2.735308 7.176012 3.629341 5.413076 6.220496 6.723786 6.245485 5.935518 4.813669 6.898766 5.239088 7.480589 5.782836 2.414301 6.907222 2.800819 1.389082 2.422768 0.000000 1.768104 7.494468 4.143553 5.460108 5.985327 6.674303 6.752509 6.384597 5.052399 7.145635 5.903330 8.130582 5.935936 2.768423 6.652652 2.407002 2.398432 1.387959 1.392954 0.000000 8.313247 2.008311 2.413765 2.885532 4.036086 4.411644 2.170823 1.093463 2.134349 3.487089 2.826495 2.645309 3.216064 3.790175 4.738815 4.743222 4.536194 6.071818 5.908742 6.548157 0.000000 6.551525 2.937094 2.078674 2.049001 2.487452 4.200694 2.743095 2.197429 1.090936 2.804783 3.087605 4.218170 3.334578 2.597647 3.742073 2.661708 3.884043 3.969261 4.874578 4.892466 3.036873 0.000000 7.943868 3.324054 3.808457 3.963325 4.120887 6.034076 2.203624 2.838941 2.903646 1.093962 2.800371 3.484643 5.231655 4.383201 5.408906 4.502445 5.406021 5.595209 6.346170 6.412442 3.857783 2.177877 0.000000 9.155222 3.962309 4.863492 5.357287 5.684208 7.400094 2.166560 3.502646 4.164700 1.093715 2.712208 2.751299 6.495226 5.586116 6.911101 5.978207 6.358937 7.031358 7.358690 7.644389 4.311085 3.723407 1.761302 0.000000 9.583880 2.678015 4.729958 4.449977 4.577483 6.246395 2.199278 2.839898 3.629201 1.094260 3.481768 2.748636 5.533138 5.648760 5.685690 5.923432 6.686363 7.145716 7.789224 7.975590 3.790271 3.306381 1.773896 1.758631 0.000000 7.459667 4.111484 2.756778 4.596354 5.689150 6.509165 2.190665 2.765089 3.241615 3.477342 1.093231 2.795298 5.224892 3.583393 6.676028 4.744047 3.729886 5.759836 4.958307 5.837175 2.601390 3.611271 3.793324 3.741505 4.348389 0.000000 6.538051 4.190155 2.564578 4.222262 5.022880 6.361884 2.201294 2.893237 2.773766 2.742480 1.092512 3.475740 5.205421 2.968703 6.200201 3.728477 3.428487 4.674490 4.441527 4.963426 3.319642 2.585595 2.585966 3.008032 3.784027 1.767706 0.000000 8.091305 4.625335 3.989073 5.512122 6.329830 7.600620 2.162771 3.495784 4.066157 2.769163 1.094199 2.680986 6.413774 4.627085 7.488859 5.486624 4.885408 6.415030 5.910635 6.588984 3.770939 4.000048 3.186878 2.518224 3.751476 1.769718 1.763917 0.000000 10.566040 2.606028 4.958905 5.067030 5.699987 6.590221 2.190058 2.733919 4.238019 2.778189 3.470785 1.092436 5.682025 6.210639 6.538068 6.966417 6.971248 8.278214 8.279978 8.847437 2.955530 4.553891 3.787587 3.140082 2.568406 3.795327 4.345282 3.703577 0.000000 9.868230 3.330155 4.353636 5.178832 6.148309 6.763986 2.185767 2.749105 4.153816 3.474250 2.740404 1.094876 5.631718 5.587041 6.971857 6.624903 6.034619 7.858100 7.365103 8.167212 2.437779 4.679289 4.348040 3.746481 3.775693 2.584670 3.779552 2.998831 1.770771 0.000000 10.243646 3.935158 5.160539 5.930536 6.653077 7.749062 2.175132 3.464102 4.755560 2.732448 2.743788 1.094064 6.687702 6.224693 7.666447 7.069304 6.740144 8.236308 7.954641 8.617108 3.672658 4.895416 3.754735 2.520057 3.049037 3.160089 3.728995 2.463325 1.769923 1.769810 0.000000 9.299754 0.965908 3.972224 2.858437 2.996029 4.282956 2.683800 1.973047 2.655061 2.620570 4.080083 3.318319 3.711562 5.055912 3.852750 5.316035 6.252925 6.674756 7.440326 7.606191 2.828496 2.790757 2.854401 3.650719 2.128919 4.583800 4.312831 4.802455 2.922533 3.943754 4.161045 0.000000 7.618814 3.619703 2.841907 2.133524 3.239203 2.154826 4.840109 3.354891 2.863282 5.782630 5.250615 5.582228 1.078352 3.657707 3.161646 4.233124 4.477360 5.404894 5.594294 5.977707 2.965537 3.840732 5.694385 6.778138 5.965952 4.923185 5.229893 6.329585 5.695447 5.346804 6.620946 4.241268 0.000000 8.703395 4.755214 5.394272 3.132817 2.101889 2.154810 6.592089 5.298509 4.483598 6.557897 7.431387 7.588909 3.145781 5.733415 1.079418 5.199088 7.025325 6.149441 7.752517 7.358147 5.757929 4.582782 6.083666 7.617599 6.306529 7.693299 7.118648 8.407484 7.335849 7.917988 8.519739 4.530253 4.174954 0.000000 4.868872 4.836365 2.757257 2.643464 2.735586 4.092407 4.883181 4.166947 2.636142 4.951820 4.822816 6.360741 3.550802 2.170422 3.620201 1.081399 3.413508 2.136778 3.881861 3.378161 4.708025 2.232846 4.122600 5.760955 5.453134 5.118633 4.011114 5.726103 6.739518 6.671205 7.035374 4.716892 4.128749 4.293829 0.000000 4.888689 5.919214 2.525918 4.749990 5.892219 6.194141 4.884830 4.586818 3.916720 5.922848 3.864489 5.853833 4.999449 2.144425 6.600112 3.396962 1.083350 3.871063 2.153566 3.387878 4.275243 4.344570 5.693383 6.396038 6.795312 3.241776 3.451703 4.604613 6.692491 5.528726 6.378766 6.397677 4.534505 7.605381 4.303236 0.000000 2.872655 7.257857 4.595940 5.010737 5.032148 6.061025 6.942431 6.447562 4.942331 6.958464 6.478405 8.448275 5.661475 3.391254 5.665178 2.149559 3.870594 1.082765 3.404005 2.151199 6.884734 4.497621 6.029379 7.562422 7.600830 6.699070 5.477105 7.218471 8.972475 8.707226 8.988109 7.133786 6.078448 6.124990 2.451732 4.953816 0.000000 2.876909 8.050071 4.488990 6.398529 7.266483 7.651806 6.979412 6.758453 5.755537 7.713479 5.838290 8.111256 6.683436 3.397163 7.921830 3.883558 2.148854 3.403606 1.082742 2.156293 6.628751 5.866773 7.225861 8.091780 8.647362 5.441297 5.117498 6.404417 8.973749 7.904295 8.522970 8.369913 6.379433 8.780911 4.964563 2.487055 4.298209 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4487141 0.1823574 0.1437048 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= 1.06D-06 NBF= 950 NBsUse= 947 1.00D-06 EigRej= 9.85D-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 1048 1051 1054 1054 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1319.54307797779 -1319.60026759382 -0.057189616025 -1319.60025308293 0.000014510890 -1319.60057720733 -0.000324124404 -1319.60061289848 -0.000035691154 -1319.60061660915 -0.000003710669 -1319.60061703292 -0.000000423769 -1319.60061706381 -0.000000030890 -1319.60061706860 -0.000000004788 -1319.60061706889 -0.000000000286 -1319.60061706902 -0.000000000134 -1319.60061706901 0.000000000011 -1319.60061707 12 1.314511557480e+03 -6.521626763981e+03 2.173813560673e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6603712015 LenY= 6602566045 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. PT41197.100S Wed Sep 8 00:56:43 2021 GINC-COPERNICIO PAULAPLA 08-Sep-2021 0 Single Point triadimenol_RR CONF2 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1319.6006171 RMSD=4.723e-09 Dipole=0.7584164,-1.4324553,0.9424677 Quadrupole=-6.0624817,3.7934253,2.2690565,-3.7063945,7.6620922,9.635527 PG=C01 [X(C14H18Cl1N3O2)] 0 -5.360825927 -0.6640585408 1.0872627923 0 3.6597448292 0.5605860346 -0.4638233681 0 0.2908023074 -0.6249950589 -0.6446782338 0 1.1714510929 1.5465781895 -0.7222103266 0 1.2904363735 2.6837667745 0.0113671365 0 1.078356418 3.1697079978 -2.1830209388 0 3.022827793 -1.5403412148 0.680958597 0 2.6466340034 -0.4351883405 -0.3514335978 0 1.2678351973 0.2287104112 -0.0924604135 0 3.3173114706 -0.933182469 2.0655292297 0 1.8973991389 -2.5821945524 0.8134902723 0 4.2894245234 -2.2447681385 0.1601171202 0 1.0548063059 1.8540795914 -2.026400553 0 -1.0112146181 -0.556168977 -0.196986127 0 1.2282550545 3.6288690903 -0.9098638867 0 -1.5276739447 0.4827768268 0.577569094 0 -1.8265624003 -1.6210246085 -0.5858429421 0 -2.8658423219 0.4435037756 0.9728986921 0 -3.1595510199 -1.6577587824 -0.19681656 0 -3.6662267381 -0.6218518456 0.5845271794 0 2.5858185089 -0.8905517563 -1.3437067967 0 1.1031491916 0.3972547028 0.9727220888 0 2.4554738254 -0.4026411251 2.4808773867 0 3.5754300398 -1.7315321458 2.7671171024 0 4.1662952451 -0.2432710216 2.0399709871 0 1.6152898006 -2.9935360228 -0.159323827 0 0.9990075868 -2.1682270603 1.2772850286 0 2.2426531183 -3.4081437437 1.4426799672 0 5.1162870998 -1.5413984917 0.0376994099 0 4.1026257711 -2.7220587159 -0.807381756 0 4.6053450046 -3.0214672563 0.8629040094 0 3.7570615168 1.023283649 0.378446788 0 0.9483369066 1.1087069453 -2.7983637189 0 1.286313252 4.6766068517 -0.656844623 0 -0.9236457969 1.3290036014 0.8750163609 0 -1.4045751241 -2.4170058933 -1.1874970877 0 -3.2723199903 1.2474166443 1.5736317535 0 -3.7918796569 -2.4850745475 -0.4935317558