Gaussian 16 GINC-BRAOJOS PAULAPLA Optimization triadimenol_RR CONF7 octanol EM64L-G16RevC.01 14-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 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2645624/Gau-38098.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2645624/" oldchk=/home/paulapla/almacen/ADAMA/censo_results/triadimenol_RR/octanol/CONF7/ chk=/home/paulapla/almacen/ADAMA/censo_results/triadimenol_RR/octanol/CONF7/opt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/18=20,19=15,26=3,29=2,38=1/1,3 2/9=110,12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,71=1,72=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 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=2,14=-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 CONF7 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 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) 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 1.7679 1.424 0.968 1.4173 1.3771 1.3623 1.4621 1.3507 1.3246 1.3261 1.3633 1.5573 1.5408 1.5395 1.542 1.5455 1.0959 1.0916 1.0952 1.0966 1.0921 1.0964 1.0946 1.0951 1.095 1.094 1.0962 1.0794 1.4 1.398 1.0813 1.3902 1.085 1.3975 1.0825 1.3959 1.0844 1.3909 1.0845 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 108.6787 120.1619 121.1828 109.8075 128.9947 102.2924 102.8126 112.9543 110.0153 106.6582 109.2775 108.7723 109.0664 113.1677 109.8855 105.2954 116.8576 106.9457 103.5196 109.4053 105.1573 111.4277 113.8142 106.3283 110.7994 109.3123 112.3988 112.3941 106.4885 107.5043 108.4617 111.4962 112.0854 109.8291 108.3181 107.6572 107.2651 110.3484 111.1356 111.1684 108.2043 107.9247 107.9367 110.056 122.6218 127.3156 114.557 125.1445 120.2985 115.0276 121.5983 123.373 120.2896 118.9336 120.7764 119.4117 121.866 118.7182 119.0983 120.3203 120.5815 119.7894 119.7338 120.4762 119.3584 119.5306 121.1108 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 -48.173 84.4638 -164.6415 -71.2276 166.1606 46.0596 -177.5875 2.3674 -179.3413 -0.6319 130.9123 -111.7983 10.461 -47.5253 69.7642 -167.9765 0.5461 -178.5788 179.1254 0.0005 0.5342 -179.8264 -0.2005 178.8727 -0.2254 -179.8577 57.4781 -71.6767 172.9677 179.8805 50.7257 -64.6299 -61.9626 168.8827 53.5271 -176.2721 -58.2561 64.4462 60.9138 178.9298 -58.3679 -58.0586 59.9574 -177.3403 49.8937 -71.73 169.1397 174.4438 52.82 -66.3102 -66.7665 171.6097 52.4794 178.2054 58.1656 -62.0841 56.0881 -63.9517 175.7986 -63.0165 176.9437 56.694 62.2853 -57.4383 -177.1987 -167.0128 73.2636 -46.4968 -49.7691 -169.4926 70.7469 179.501 -0.2586 -0.4562 179.7841 -179.4454 1.3015 0.5071 -178.7461 0.1305 -179.8257 179.8856 -0.0705 -0.2374 -179.9554 179.0394 -0.6787 179.9586 0.1405 -0.0854 -179.9034 -179.9042 -0.0864 -0.1882 179.6295 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1716.0841612472 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= 1.09D-06 NBF= 556 NBsUse= 555 1.00D-06 EigRej= 5.19D-07 NBFU= 555 Berny optimization. local minimum Step number 18 out of a maximum of 211 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00157 0.00226 0.00253 0.00267 0.00479 0.00719 0.00825 0.01209 0.01257 0.02004 0.02109 0.02136 0.02150 0.02160 0.02173 0.02178 0.02191 0.02214 0.02349 0.02412 0.02431 0.04093 0.04466 0.04686 0.04903 0.05079 0.05104 0.05276 0.05350 0.05522 0.05585 0.05598 0.05724 0.06247 0.06810 0.06945 0.08168 0.08932 0.13911 0.15052 0.15348 0.15761 0.15956 0.15977 0.16000 0.16000 0.16000 0.16001 0.16004 0.16008 0.16035 0.16047 0.16106 0.16165 0.16171 0.16320 0.18486 0.19422 0.21926 0.22160 0.22989 0.23867 0.24058 0.24682 0.25008 0.25050 0.26947 0.28302 0.28385 0.28752 0.29120 0.29841 0.32312 0.32917 0.33884 0.34087 0.34118 0.34154 0.34241 0.34247 0.34286 0.34328 0.34435 0.34744 0.35303 0.35418 0.35467 0.35520 0.35885 0.36079 0.37427 0.38705 0.41340 0.41877 0.42179 0.43915 0.44879 0.45700 0.46462 0.46803 0.46959 0.47745 0.50628 0.52629 0.53565 0.55861 0.57880 0.61972 -4.40642091e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 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 3.34230 2.69655 1.82360 2.67774 2.60323 2.57246 2.76527 2.54787 2.49487 2.50288 2.57509 2.94289 2.91171 2.90881 2.91341 2.91830 2.06682 2.05845 2.06707 2.06915 2.06034 2.06928 2.06541 2.06678 2.06697 2.06517 2.06873 2.03692 2.64090 2.63643 2.03972 2.62400 2.04758 2.63858 2.04252 2.63259 2.04610 2.62205 2.04624 1.91508 2.09802 2.11378 1.91418 2.25515 1.79220 1.80026 1.97097 1.92133 1.86487 1.90879 1.89686 1.89930 1.97362 1.92533 1.83522 2.03520 1.86888 1.80518 1.91146 1.84423 1.93908 1.99838 1.85450 1.91768 1.90379 1.96081 1.96656 1.85798 1.87492 1.89474 1.94454 1.95583 1.91339 1.89309 1.87940 1.87471 1.92187 1.94568 1.93864 1.88528 1.88436 1.88599 1.91809 2.14405 2.22094 2.00310 2.18119 2.09889 1.99999 2.12711 2.15607 2.09898 2.07894 2.10526 2.08548 2.12854 2.06915 2.07916 2.09868 2.10535 2.08952 2.08893 2.10472 2.08292 2.08594 2.11432 -0.75829 1.55604 -2.79151 -1.21020 2.91220 0.83310 3.11301 -0.03265 -3.14052 -0.01039 2.28157 -1.93427 0.18576 -0.84610 1.22125 -2.94191 0.00911 -3.11759 3.13804 0.01135 0.00856 -3.13880 -0.00357 3.12230 -0.00338 -3.13909 0.95813 -1.30136 2.97134 3.09701 0.83752 -1.17296 -1.12647 2.89722 0.88674 -3.09032 -1.03449 1.11238 1.04699 3.10282 -1.03350 -1.02428 1.03154 -3.10477 0.87150 -1.25324 2.95008 3.04660 0.92187 -1.15799 -1.16683 2.99163 0.91176 3.12432 1.03210 -1.07232 0.99245 -1.09977 3.07899 -1.08479 3.10618 1.00175 1.02541 -1.07959 3.11862 -2.97548 1.20271 -0.88227 -0.92969 -3.03469 1.16352 3.13089 -0.00791 -0.00685 3.13754 -3.13048 0.01849 0.00684 -3.12737 0.00335 -3.13962 -3.14108 -0.00086 -0.00341 -3.14005 3.13105 -0.00559 3.13836 0.00008 -0.00186 -3.14014 -3.13831 -0.00004 -0.00172 3.13655 -0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 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0.00013 -0.00016 -0.00001 0.00011 0.00011 0.00010 -0.00007 -0.00008 -0.00008 0.00001 0.00006 0.00018 0.00023 -0.00001 -0.00001 -0.00002 -0.00006 0.00001 0.00001 0.00001 -0.00012 -0.00002 -0.00002 -0.00014 -0.00004 -0.00004 -0.00016 -0.00006 -0.00012 -0.00013 -0.00012 -0.00008 -0.00009 -0.00008 -0.00008 -0.00009 -0.00008 -0.00005 -0.00004 -0.00005 -0.00005 -0.00004 -0.00005 -0.00004 -0.00003 -0.00004 0.00011 0.00011 0.00011 0.00007 0.00007 0.00006 0.00008 0.00007 0.00007 -0.00008 -0.00009 -0.00008 0.00005 0.00004 0.00004 -0.00004 -0.00006 -0.00005 0.00002 0.00002 0.00001 0.00001 -0.00002 -0.00003 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00002 -0.00000 0.00001 -0.00000 0.00000 -0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00000 -0.00001 0.00000 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00005 0.00003 -0.00002 0.00001 0.00001 -0.00004 -0.00003 0.00001 -0.00003 0.00000 -0.00000 0.00001 0.00000 0.00004 0.00003 -0.00000 -0.00000 -0.00002 -0.00005 0.00001 -0.00003 0.00001 0.00001 -0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00000 0.00005 -0.00003 -0.00002 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00006 -0.00000 -0.00005 -0.00005 -0.00006 -0.00005 0.00021 0.00023 -0.00025 0.00002 0.00016 0.00014 0.00014 -0.00016 -0.00019 -0.00018 -0.00001 0.00009 0.00029 0.00038 -0.00002 -0.00001 -0.00001 -0.00011 0.00002 0.00001 -0.00004 -0.00012 -0.00003 -0.00006 -0.00013 -0.00005 -0.00007 -0.00014 -0.00006 -0.00004 -0.00003 -0.00004 -0.00001 -0.00000 -0.00000 -0.00002 -0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00001 0.00001 0.00001 0.00001 0.00011 0.00011 0.00010 0.00009 0.00009 0.00008 0.00008 0.00008 0.00007 -0.00010 -0.00009 -0.00010 -0.00001 -0.00001 -0.00002 -0.00008 -0.00008 -0.00008 0.00003 0.00003 0.00002 0.00001 -0.00004 -0.00005 -0.00002 -0.00002 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00001 0.00001 3.34229 2.69653 1.82359 2.67775 2.60323 2.57247 2.76525 2.54787 2.49487 2.50287 2.57508 2.94289 2.91171 2.90880 2.91341 2.91833 2.06682 2.05845 2.06707 2.06914 2.06034 2.06928 2.06541 2.06678 2.06697 2.06516 2.06873 2.03692 2.64090 2.63644 2.03971 2.62399 2.04758 2.63858 2.04252 2.63259 2.04610 2.62205 2.04624 1.91512 2.09806 2.11376 1.91419 2.25516 1.79216 1.80023 1.97098 1.92131 1.86487 1.90879 1.89687 1.89930 1.97367 1.92536 1.83522 2.03520 1.86886 1.80513 1.91147 1.84421 1.93908 1.99839 1.85450 1.91768 1.90379 1.96082 1.96656 1.85798 1.87491 1.89474 1.94453 1.95583 1.91340 1.89308 1.87940 1.87471 1.92187 1.94569 1.93864 1.88528 1.88436 1.88599 1.91810 2.14404 2.22093 2.00310 2.18120 2.09889 2.00004 2.12708 2.15605 2.09898 2.07893 2.10527 2.08548 2.12853 2.06915 2.07916 2.09868 2.10534 2.08953 2.08894 2.10471 2.08292 2.08594 2.11432 -0.75835 1.55604 -2.79156 -1.21025 2.91214 0.83306 3.11321 -0.03242 -3.14077 -0.01037 2.28172 -1.93413 0.18590 -0.84627 1.22106 -2.94209 0.00911 -3.11750 3.13833 0.01172 0.00854 -3.13882 -0.00358 3.12220 -0.00336 -3.13908 0.95809 -1.30148 2.97131 3.09696 0.83739 -1.17301 -1.12654 2.89708 0.88668 -3.09036 -1.03453 1.11234 1.04699 3.10281 -1.03350 -1.02430 1.03153 -3.10478 0.87149 -1.25323 2.95008 3.04659 0.92187 -1.15800 -1.16682 2.99164 0.91177 3.12443 1.03221 -1.07222 0.99254 -1.09968 3.07907 -1.08471 3.10626 1.00183 1.02531 -1.07968 3.11851 -2.97549 1.20270 -0.88229 -0.92977 -3.03476 1.16343 3.13092 -0.00788 -0.00683 3.13755 -3.13052 0.01845 0.00682 -3.12740 0.00334 -3.13961 -3.14108 -0.00086 -0.00341 -3.14005 3.13106 -0.00558 3.13835 0.00007 -0.00187 -3.14015 -3.13830 -0.00002 -0.00171 3.13657 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000003 0.001041 0.000204 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.578383e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 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 1.7687 1.427 0.965 1.417 1.3776 1.3613 1.4633 1.3483 1.3202 1.3245 1.3627 1.5573 1.5408 1.5393 1.5417 1.5443 1.0937 1.0893 1.0938 1.0949 1.0903 1.095 1.093 1.0937 1.0938 1.0928 1.0947 1.0779 1.3975 1.3951 1.0794 1.3886 1.0835 1.3963 1.0809 1.3931 1.0828 1.3875 1.0828 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 8 9 5 5 9 4 13 8 8 8 10 10 11 2 2 2 7 7 9 3 3 3 4 4 8 7 7 7 23 23 24 7 7 7 26 26 27 7 7 7 29 29 30 4 4 6 3 3 16 5 5 6 14 14 18 14 14 19 16 16 20 17 17 20 1 1 18 2 3 4 4 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 32 14 9 13 13 15 15 10 11 12 11 12 12 7 9 21 9 21 21 4 8 22 8 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 6 33 33 16 17 17 6 34 34 18 35 35 19 36 36 20 37 37 20 38 38 18 19 19 109.7258 120.2077 121.1108 109.6746 129.2107 102.6854 103.1472 112.9282 110.0843 106.8489 109.3658 108.6819 108.8219 113.0802 110.3133 105.1506 116.6086 107.079 103.4294 109.5189 105.6668 111.1011 114.4989 106.2549 109.875 109.0789 112.3464 112.6757 106.4545 107.4249 108.5606 111.4137 112.0607 109.6293 108.4661 107.6816 107.4132 110.115 111.4791 111.0757 108.0185 107.9661 108.0591 109.8982 122.8449 127.2505 114.7694 124.9728 120.2574 114.5909 121.8747 123.5335 120.2628 119.1144 120.6226 119.489 121.9562 118.5534 119.127 120.2453 120.6277 119.7209 119.6869 120.5916 119.3426 119.5154 121.1418 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -43.4467 89.1545 -159.9418 -69.3391 166.8567 47.7334 178.3622 -1.8706 -179.9388 -0.5952 130.7242 -110.8255 10.643 -48.478 69.9723 -168.5592 0.522 -178.6246 179.7967 0.6501 0.4905 -179.8403 -0.2045 178.8947 -0.1936 -179.8567 54.8968 -74.5624 170.2455 177.4458 47.9865 -67.2056 -64.5421 165.9987 50.8066 -177.0622 -59.2722 63.7344 59.9884 177.7784 -59.2151 -58.6869 59.1031 -177.8903 49.933 -71.8051 169.0274 174.5575 52.8194 -66.3482 -66.8544 171.4075 52.24 179.0103 59.1348 -61.4397 56.8633 -63.0122 176.4133 -62.1538 177.9708 57.3963 58.7514 -61.8558 178.6836 -170.4824 68.9104 -50.5502 -53.2675 -173.8747 66.6647 179.3867 -0.4531 -0.3924 179.7677 -179.3633 1.0596 0.3919 -179.1852 0.1918 -179.8868 -179.9708 -0.0494 -0.1956 -179.9115 179.3958 -0.32 179.8148 0.0046 -0.1063 -179.9165 -179.812 -0.002 -0.0987 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0452192716 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 8.640561 0.000000 5.915248 2.778944 0.000000 7.001008 2.918846 2.350169 0.000000 7.251378 4.118950 3.485170 1.362263 0.000000 7.770262 4.241191 4.160936 2.193515 2.267433 0.000000 9.375459 2.489527 3.790461 3.272793 3.799408 4.964791 0.000000 8.173391 1.423975 2.354263 2.520117 3.517582 4.402947 1.557295 0.000000 6.816339 2.431734 1.417260 1.462095 2.460899 3.619683 2.643542 1.545480 0.000000 9.996157 3.019840 4.574170 3.224576 3.441959 4.303398 1.540777 2.582773 3.292873 0.000000 9.184266 3.819279 4.222345 3.799696 3.951455 5.679150 1.539523 2.537022 3.034855 2.512044 0.000000 10.533117 2.937596 4.793069 4.666207 5.312259 6.237705 1.542019 2.485913 3.918860 2.506191 2.509767 0.000000 7.325954 3.052660 2.956080 1.350734 2.219749 1.326083 4.117281 3.270298 2.539214 3.806146 4.947736 5.325422 0.000000 4.543015 4.130951 1.377116 2.999409 3.826074 4.534311 4.987018 3.661780 2.422055 5.700680 5.151752 6.082034 3.553596 0.000000 7.689227 4.692437 4.328185 2.092522 1.324595 1.363350 4.733953 4.440003 3.499064 4.045225 5.106077 6.165361 2.102159 4.598812 0.000000 4.028496 4.879402 2.336442 4.256654 5.166556 5.549518 6.092328 4.648688 3.657246 6.895986 6.337312 7.001373 4.549551 1.399998 5.810987 0.000000 4.038539 5.055336 2.463232 3.114079 3.429687 4.477269 5.434884 4.378019 2.895563 5.973033 5.314738 6.726126 3.831108 1.398047 4.206566 2.426814 0.000000 2.737443 6.245785 3.628274 5.288434 5.993555 6.371401 7.348424 5.961065 4.836293 8.111459 7.446826 8.320770 5.554943 2.419879 6.558383 1.390170 2.806505 0.000000 2.735668 6.387134 3.710720 4.422277 4.582522 5.464323 6.816450 5.754961 4.290353 7.346514 6.600923 8.094217 4.985135 2.413850 5.191383 2.790698 1.397550 2.426803 0.000000 1.767876 6.880390 4.147981 5.341995 5.737088 6.322725 7.646488 6.412546 5.075450 8.293499 7.546735 8.789964 5.726456 2.775139 6.280363 2.401756 2.412290 1.395880 1.390884 0.000000 8.073412 2.012986 2.417130 3.383679 4.384861 5.366453 2.149678 1.095930 2.093200 3.493265 2.769395 2.610909 4.165635 3.661492 5.396928 4.448522 4.528263 5.762587 5.826415 6.334624 0.000000 6.670120 3.377573 2.080982 2.055875 2.485302 4.212313 2.823378 2.185890 1.091566 3.561688 2.616379 4.176399 3.348034 2.657254 3.743140 3.974184 2.718889 4.984556 4.055323 5.002205 2.500527 0.000000 10.928602 4.000465 5.593033 4.234993 4.240380 5.193895 2.165548 3.519126 4.279660 1.095198 2.744786 2.712819 4.837921 6.696804 4.807076 7.914476 6.891214 9.114740 8.245737 9.247032 4.295714 4.384149 0.000000 10.357180 2.735266 4.791084 3.456991 3.884527 4.142754 2.205483 2.852828 3.687232 1.096592 3.488762 2.775561 3.649189 5.989075 4.213330 7.078782 6.408921 8.340403 7.783882 8.636040 3.804389 4.219878 1.756049 0.000000 9.428624 3.437362 4.418084 2.627078 2.505143 3.554321 2.201965 2.898554 3.062109 1.092055 2.769271 3.480472 3.279786 5.360278 3.071650 6.646104 5.412441 7.758784 6.735333 7.783525 3.894322 3.226520 1.763948 1.775824 0.000000 8.839563 4.071238 4.086871 4.262833 4.563934 6.323684 2.193020 2.716751 3.177787 3.480198 1.096419 2.823097 5.453641 4.936375 5.802763 5.994027 5.187770 7.069442 6.401970 7.232726 2.507540 2.653430 3.776217 4.356340 3.763201 0.000000 8.618310 4.204239 4.116578 3.351163 3.188835 5.170065 2.198959 2.899995 2.835904 2.722396 1.094582 3.479027 4.602085 4.835552 4.395541 6.132170 4.728332 7.126661 5.963607 7.040616 3.304794 2.179412 3.029903 3.759122 2.527126 1.776127 0.000000 10.199692 4.637089 5.311236 4.734408 4.729997 6.446413 2.170986 3.483723 4.101796 2.797745 1.095106 2.680928 5.828731 6.241862 5.803551 7.428174 6.348278 8.526419 7.606937 8.591341 3.699693 3.674014 2.581248 3.796927 3.173126 1.769121 1.763204 0.000000 11.431184 3.932845 5.780624 5.401286 5.845967 6.852665 2.179708 3.457595 4.781848 2.713058 2.774811 1.094999 6.083123 7.032081 6.664380 8.016569 7.559154 9.311933 8.925145 9.703733 3.640883 4.908272 2.458565 3.061872 3.723343 3.227981 3.741795 2.493132 0.000000 10.833216 2.584493 4.946216 4.835644 5.637666 6.163900 2.188853 2.709105 4.225605 2.788927 3.474782 1.093956 5.227154 6.304937 6.320163 7.118109 7.087014 8.484954 8.462861 9.069357 2.918468 4.725006 3.111765 2.611085 3.807043 3.806343 4.344404 3.716517 1.773193 0.000000 10.382716 3.323031 4.799339 5.157650 5.881086 6.932306 2.190928 2.743635 4.140108 3.474227 2.736048 1.096162 5.905518 6.036523 6.852188 6.830200 6.762293 8.128035 8.074357 8.667590 2.403678 4.303325 3.709135 3.806591 4.347333 2.604639 3.785769 2.961895 1.771839 1.771132 0.000000 9.107538 0.968032 3.380731 2.813118 3.876418 3.727287 2.578078 1.961560 2.793231 2.569483 4.011009 3.121066 2.721220 4.659906 4.242953 5.505986 5.426700 6.829218 6.768806 7.362895 2.814424 3.725404 3.554392 2.025979 2.949054 4.494286 4.303143 4.724771 3.951819 2.676452 3.774128 0.000000 7.444272 2.694417 2.882745 2.135774 3.245182 2.158468 4.394264 3.318096 2.861681 4.251953 5.416943 5.375915 1.079393 3.593585 3.161841 4.320484 4.210979 5.409364 5.324007 5.828331 4.087124 3.852393 5.319203 3.900238 3.968068 5.815443 5.251923 6.326728 6.232574 5.098184 5.884362 2.462974 0.000000 8.179701 5.720065 5.348842 3.135098 2.103453 2.156298 5.535801 5.419416 4.486977 4.697449 5.764704 6.973223 3.145625 5.507604 1.081251 6.718743 4.924213 7.346422 5.751989 6.911775 6.380141 4.582011 5.291751 4.910145 3.651092 6.520610 4.957323 6.342557 7.358437 7.173445 7.703536 5.215759 4.177289 0.000000 4.894444 4.605016 2.515576 4.646552 5.737217 5.931714 6.116800 4.597212 3.932060 6.996837 6.539789 6.819728 4.808595 2.146419 6.357914 1.085035 3.401401 2.157201 3.875564 3.393704 4.278334 4.424840 8.025405 7.065984 6.900714 6.158350 6.507229 7.617132 7.882710 6.813652 6.585484 5.316440 4.354358 7.336068 0.000000 4.875444 4.982352 2.770094 2.634512 2.585805 4.040492 4.958445 4.159355 2.636391 5.338946 4.713933 6.369075 3.564200 2.173566 3.481846 3.418873 1.082530 3.888700 2.139839 3.384584 4.482100 2.237095 6.183638 5.877030 4.663802 4.744222 3.974082 5.684171 7.095338 6.813286 6.518819 5.220851 4.192968 4.114660 4.308247 0.000000 2.879088 6.961121 4.487899 6.265601 7.034423 7.263617 8.227986 6.789996 5.781291 9.037694 8.379327 9.097540 6.429625 3.404414 7.550958 2.151865 3.890889 1.084388 3.409084 2.159765 6.508734 5.985184 10.053822 9.209738 8.739529 7.945709 8.124833 9.458668 10.119270 9.201497 8.842134 7.584742 6.160408 8.346964 2.492808 4.973035 0.000000 2.876309 7.184547 4.605874 4.932251 4.795935 5.804008 7.371569 6.467108 4.958351 7.791130 7.010832 8.728096 5.537547 3.396799 5.338855 3.875138 2.152334 3.409209 1.084451 2.154204 6.609540 4.574857 8.620814 8.300038 7.075279 6.870854 6.246688 7.948199 9.481612 9.165555 8.755538 7.487192 6.025027 5.709689 4.960002 2.455602 4.304561 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6049560 0.1563247 0.1420525 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 277.6216999999998 AuxInfo=1/0/N:10,11,12,18,19,16,17,15,13,20,14,8,9,7,1,6,5,4,2,3/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.2,17.2/rA:38ClOONN2N2CCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s4;;;s2s7;s3s4s8;s7;s7;s7;s4s6;s3;s5s6;s14;s14;s16;s17;s1s18s19;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s2;s13;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.618531 0.000000 5.912677 2.761452 0.000000 6.963085 2.981050 2.352612 0.000000 7.207443 4.184011 3.484753 1.361288 0.000000 7.705963 4.330927 4.169240 2.188062 2.257695 0.000000 9.388286 2.490722 3.799340 3.239148 3.755325 4.898323 0.000000 8.178179 1.426953 2.361056 2.529885 3.518146 4.411439 1.557308 0.000000 6.811997 2.439476 1.416998 1.463318 2.460267 3.616837 2.639011 1.544296 0.000000 10.010752 2.996076 4.574935 3.219341 3.476622 4.224701 1.540812 2.582422 3.315921 0.000000 9.209877 3.821337 4.240589 3.688526 3.784797 5.509367 1.539278 2.537902 3.006553 2.513246 0.000000 10.543366 2.967676 4.805896 4.663426 5.286062 6.232851 1.541708 2.488750 3.912133 2.504549 2.505496 0.000000 7.276007 3.135276 2.967215 1.348272 2.215133 1.324469 4.068628 3.286148 2.540401 3.731061 4.826945 5.336426 0.000000 4.539631 4.114870 1.377569 2.985931 3.812141 4.520444 4.998932 3.669095 2.422775 5.711878 5.172189 6.093429 3.542395 0.000000 7.630568 4.779061 4.335622 2.094142 1.320227 1.362677 4.673408 4.445932 3.500141 4.028285 4.915721 6.144523 2.105264 4.587334 0.000000 4.025757 4.841966 2.337490 4.221180 5.131633 5.491664 6.120280 4.665997 3.657515 6.886756 6.404363 7.042140 4.498943 1.397502 5.765303 0.000000 4.034984 5.056776 2.459132 3.114369 3.427781 4.492306 5.427090 4.371118 2.891593 6.008233 5.279071 6.704129 3.845008 1.395140 4.216699 2.421628 0.000000 2.735644 6.210043 3.627092 5.246532 5.949514 6.300145 7.373437 5.974562 4.833891 8.106107 7.508472 8.355790 5.495557 2.415992 6.499198 1.388559 2.800298 0.000000 2.733397 6.382567 3.707278 4.407053 4.563286 5.452379 6.813075 5.750606 4.285700 7.378536 6.578416 8.077530 4.976108 2.411190 5.176095 2.786671 1.396277 2.421836 0.000000 1.768668 6.858354 4.144585 5.307733 5.698667 6.270398 7.657289 6.416233 5.070583 8.305657 7.569210 8.798564 5.684233 2.770965 6.232798 2.398329 2.407453 1.393107 1.387529 0.000000 8.107293 2.012014 2.452267 3.392088 4.365872 5.386212 2.149855 1.093716 2.089404 3.489348 2.793934 2.593822 4.201270 3.694730 5.394183 4.523080 4.516505 5.827576 5.825629 6.366629 0.000000 6.678441 3.374797 2.075041 2.054308 2.482950 4.205251 2.828196 2.171443 1.089283 3.636449 2.594139 4.145514 3.345712 2.661564 3.739534 3.989681 2.707355 4.998764 4.051066 5.008217 2.453715 0.000000 10.938242 3.985725 5.591146 4.203013 4.230309 5.078253 2.161578 3.516042 4.288548 1.093847 2.734589 2.711992 4.742304 6.703102 4.740752 7.910330 6.909918 9.112618 8.263628 9.254077 4.289583 4.439794 0.000000 10.379457 2.715552 4.798282 3.532056 4.018346 4.186894 2.203609 2.858581 3.734997 1.094945 3.487446 2.765277 3.665997 6.008750 4.327018 7.057477 6.473819 8.325954 7.841779 8.656228 3.791212 4.306973 1.753258 0.000000 9.447286 3.392543 4.413873 2.591433 2.546754 3.386359 2.204109 2.895835 3.091635 1.090286 2.781014 3.479714 3.124276 5.371688 3.008269 6.623303 5.468537 7.743243 6.785611 7.798995 3.899877 3.346312 1.760536 1.774154 0.000000 8.866641 4.083113 4.111195 4.146838 4.373933 6.169634 2.190710 2.716413 3.131279 3.479245 1.095015 2.817016 5.352481 4.958358 5.607054 6.092739 5.119100 7.158072 6.353001 7.256650 2.538838 2.565633 3.765265 4.352978 3.772276 0.000000 8.651229 4.193292 4.134238 3.201727 2.970267 4.934697 2.197210 2.900541 2.812098 2.722964 1.092970 3.473814 4.427158 4.860244 4.140575 6.192839 4.708242 7.185179 5.956249 7.069990 3.336564 2.205419 3.015781 3.761771 2.541311 1.775334 0.000000 10.228741 4.637025 5.327147 4.624542 4.562292 6.259425 2.167169 3.481297 4.075867 2.795999 1.093692 2.670060 5.698693 6.261657 5.597558 7.496188 6.313256 8.591078 7.584776 8.615946 3.714782 3.658649 2.568656 3.787492 3.184788 1.767120 1.762442 0.000000 11.437258 3.958946 5.788927 5.380039 5.798835 6.814428 2.175573 3.457006 4.769822 2.713178 2.758519 1.093795 6.066716 7.039129 6.612666 8.054748 7.530636 9.344721 8.901737 9.708057 3.623910 4.879252 2.460491 3.054493 3.723646 3.208521 3.724850 2.468394 0.000000 10.853772 2.634443 4.970419 4.889516 5.680411 6.240678 2.192033 2.725453 4.245382 2.783647 3.473405 1.092839 5.304582 6.328545 6.382093 7.153257 7.095506 8.516470 8.472769 9.088909 2.902515 4.718764 3.105542 2.596618 3.801461 3.806144 4.343155 3.703033 1.769232 0.000000 10.387433 3.356428 4.810369 5.135974 5.817615 6.920927 2.188405 2.739664 4.113063 3.471276 2.734394 1.094724 5.917460 6.042159 6.804704 6.891020 6.708932 8.178988 8.030486 8.670474 2.382017 4.227544 3.708098 3.794166 4.346466 2.601113 3.782315 2.957470 1.770169 1.770439 0.000000 9.129111 0.965005 3.399061 2.942342 4.023238 3.880591 2.563689 1.974074 2.849951 2.531552 3.999597 3.115155 2.856613 4.685830 4.409517 5.487645 5.493423 6.817433 6.825963 7.384324 2.810124 3.783226 3.519217 1.991128 2.901822 4.491547 4.289762 4.702920 3.941737 2.683699 3.771375 0.000000 7.399699 2.772676 2.901756 2.134508 3.240661 2.155079 4.356904 3.343669 2.867079 4.150249 5.334503 5.408890 1.077892 3.588538 3.162810 4.271866 4.229952 5.352971 5.321455 5.791955 4.152720 3.854294 5.208802 3.857318 3.783541 5.767636 5.116650 6.233304 6.237847 5.188107 5.937183 2.555717 0.000000 8.114711 5.806752 5.354047 3.135420 2.100724 2.155686 5.469909 5.421167 4.486301 4.691406 5.552374 6.941477 3.146797 5.494955 1.079372 6.671081 4.933576 7.283480 5.735287 6.860593 6.367039 4.577128 5.229067 5.041624 3.612992 6.294842 4.680977 6.106404 7.292914 7.230582 7.638151 5.384782 4.175982 0.000000 4.888378 4.555090 2.520297 4.609199 5.701635 5.862438 6.159871 4.626328 3.936644 6.974245 6.641265 6.888432 4.747473 2.144896 6.306658 1.083534 3.396261 2.152887 3.870092 3.387733 4.388284 4.447826 8.015853 7.014494 6.853964 6.313066 6.591645 7.720427 7.949958 6.862851 6.696227 5.264195 4.289979 7.282367 0.000000 4.868886 5.003429 2.764996 2.668101 2.620947 4.110057 4.930742 4.141220 2.630612 5.396777 4.615122 6.317911 3.623511 2.170458 3.543185 3.412946 1.080855 3.880823 2.135542 3.377198 4.431341 2.200117 6.213293 5.984573 4.763711 4.580976 3.894127 5.587290 7.034932 6.810780 6.414864 5.325507 4.250997 4.174655 4.303281 0.000000 2.876851 6.914486 4.485307 6.215139 6.981791 7.172043 8.259756 6.806624 5.777753 9.020947 8.462957 9.146947 6.353685 3.398566 7.476517 2.148265 3.883046 1.082750 3.402812 2.156390 6.589997 6.002392 10.045271 9.172824 8.705892 8.070958 8.199630 9.547625 10.168194 9.237899 8.921348 7.549823 6.084783 8.267255 2.485877 4.963530 0.000000 2.874760 7.186500 4.599333 4.922089 4.781593 5.807161 7.355388 6.454267 4.949724 7.833239 6.954474 8.691293 5.539717 3.391947 5.334410 3.869489 2.149347 3.403507 1.082825 2.151043 6.586515 4.561079 8.643047 8.379647 7.146737 6.770376 6.210176 7.890707 9.435762 9.165305 8.678300 7.561758 6.033122 5.705047 4.952901 2.449204 4.298007 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6162720 0.1561844 0.1425533 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 571 571 571 571 571 MxSgAt= 38 MxSgA2= 38. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 576 A 556 A 556 881 576 78 78 1712.5691351118 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 -0.0446736456 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 1716.1906962333 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 -0.0450936175 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 1717.4369210672 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 -0.0451444092 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 1717.3962612065 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 -0.0452458304 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 1717.9185239722 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 -0.0453252344 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 1717.2878816614 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 -0.0452400145 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 1717.5496363876 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 -0.0452937015 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 1717.7128627034 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 -0.0452964498 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 1717.8360589651 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 -0.0453005481 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 1717.9130097511 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 -0.0452832165 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 1717.8968238971 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 -0.0452791893 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 1717.9034892128 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 -0.0452816429 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 1717.9640092380 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 -0.0452831479 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 1718.0283879307 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 -0.0452833697 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 1718.0549425381 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 -0.0452828835 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 1718.0738281587 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 -0.0452829548 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 1718.0925148527 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 -0.0452845334 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= 1.06D-06 NBF= 556 NBsUse= 555 1.00D-06 EigRej= 5.41D-07 NBFU= 555 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 571 570 570 570 571 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1319.42695477736 -1319.53620823463 -0.109253457263 -1319.53581033236 0.000397902262 -1319.53713573541 -0.001325403050 -1319.53732012026 -0.000184384848 -1319.53733124513 -0.000011124866 -1319.53733213462 -0.000000889492 -1319.53733223972 -0.000000105096 -1319.53733226156 -0.000000021845 -1319.53733226351 -0.000000001952 -1319.53733226370 -0.000000000183 -1319.53733226369 0.000000000000 -1319.53733226364 0.000000000059 -1319.53733226 13 1.314700039774e+03 -6.526280846033e+03 2.176007299741e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3680501760 LenX= 3679822563 LenY= 3679490211 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. -1.52570911e+00 -8.12443401e-01 -7.07726907e-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 0.000016856 0.000020630 -0.000001602 0.002326116 0.003133500 -0.000373057 -0.000916958 0.000519925 0.001335314 -0.000051354 0.001873367 -0.001283824 -0.000063253 0.003624494 -0.005616673 0.000007637 -0.003324261 0.003087686 0.000429748 0.000315219 0.000018572 -0.001353916 -0.002548628 0.002916972 0.000863350 -0.000559170 0.000041173 0.000144006 0.000575670 -0.000414037 -0.000489072 -0.000159336 0.000679269 0.000158908 -0.000688360 -0.000197969 -0.000256859 -0.000542477 0.000057225 -0.002376431 -0.000092799 -0.000046912 -0.000034084 0.000700742 0.003368437 0.000021662 0.000797240 0.000886806 0.000349004 -0.000835413 -0.001348824 0.000217778 0.000801381 0.000902696 -0.001055697 -0.000897385 -0.000886181 0.002794425 -0.000088148 -0.000145879 0.000698617 0.001380082 -0.000300929 0.000353146 -0.000323604 -0.001328808 -0.000792411 -0.000232894 -0.000376323 -0.000161454 -0.000137897 0.000757661 0.000869709 -0.000780922 -0.000201710 0.000451971 0.000666988 -0.000265910 0.000562672 -0.000809598 -0.000384537 -0.000560446 0.000006730 -0.000741941 -0.000806736 0.000108462 -0.000355323 0.000421318 -0.000144553 0.001027705 0.000121084 0.000822820 -0.000129682 -0.001116993 -0.002678579 -0.001133382 -0.000237895 0.000923068 0.000848175 -0.000017317 -0.001071035 -0.000530573 -0.000622404 0.000602158 0.000632368 -0.001111875 -0.000820080 -0.000320487 0.000790503 0.000543387 0.000589341 0.000426647 -0.000680724 -0.000764839 0.005616673 0.001234884 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1319.53767720538 -1319.53768029049 -0.000003085112 -1319.53768030290 -0.000000012406 -1319.53768031629 -0.000000013390 -1319.53768031732 -0.000000001033 -1319.53768031745 -0.000000000133 -1319.53768031755 -0.000000000098 -1319.53768031769 -0.000000000140 -1319.53768032 8 1.314781839086e+03 -6.530407539075e+03 2.178043563967e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3680501760 LenX= 3679822563 LenY= 3679490211 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) PT137130.600S Tue Sep 14 10:26:48 2021 -1.60417177e+00 -7.60611721e-01 -7.00426900e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1319.5376803 5.669E-9 6.595E-6 -0.6244872,-2.6891208,3.313608,0.067498,4.090084,3.2594518 C01 [X(C14H18Cl1N3O2)] 1.5737224 -0.7732152 0.7536784 0.000001242 -0.000008451 -0.000001602 0.000001001 0.000012951 0.000004826 -0.000003899 0.000002535 -0.000007588 -0.000008149 0.000000095 0.000006198 -0.000006205 -0.000005798 0.000023887 -0.000000260 0.000008975 0.000008724 0.000002563 0.000002527 -0.000001860 0.000010751 -0.000000646 -0.000016191 0.000007247 0.000009285 0.000008432 -0.000000627 0.000001745 0.000004295 -0.000000980 -0.000005601 -0.000006287 0.000000754 0.000001370 -0.000008791 0.000001551 0.000016720 0.000011686 0.000001854 -0.000004030 -0.000004159 -0.000002036 -0.000015457 0.000001507 0.000000891 0.000002007 -0.000005983 -0.000002786 -0.000003634 0.000001352 0.000003284 0.000000052 -0.000005596 0.000001587 -0.000008063 0.000000807 -0.000002552 -0.000005342 -0.000001909 0.000001274 0.000004281 -0.000007762 -0.000000040 -0.000004105 -0.000001030 -0.000001495 0.000001070 0.000003944 -0.000000705 0.000008675 0.000004480 -0.000001624 0.000000507 0.000007423 0.000000992 -0.000007605 -0.000007542 -0.000000810 -0.000008789 0.000001428 -0.000000573 -0.000007936 -0.000002249 0.000001152 0.000001615 -0.000006107 0.000003454 0.000007678 -0.000005949 0.000003510 0.000001234 -0.000012471 -0.000000404 0.000007075 -0.000001918 -0.000004843 0.000012936 0.000006621 -0.000005340 -0.000004727 0.000019053 0.000002817 0.000006468 -0.000008442 -0.000002445 -0.000009216 0.000002866 0.000002125 0.000002177 -0.000007531 -0.000002276 -0.000012577 0.000003438 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-BRAOJOS PAULAPLA Optimization triadimenol_RR CONF7 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 CONF7 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 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/CONF7/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 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 1.7687 1.427 0.965 1.417 1.3776 1.3613 1.4633 1.3483 1.3202 1.3245 1.3627 1.5573 1.5408 1.5393 1.5417 1.5443 1.0937 1.0893 1.0938 1.0949 1.0903 1.095 1.093 1.0937 1.0938 1.0928 1.0947 1.0779 1.3975 1.3951 1.0794 1.3886 1.0835 1.3963 1.0809 1.3931 1.0828 1.3875 1.0828 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 8 9 5 5 9 4 13 8 8 8 10 10 11 2 2 2 7 7 9 3 3 3 4 4 8 7 7 7 23 23 24 7 7 7 26 26 27 7 7 7 29 29 30 4 4 6 3 3 16 5 5 6 14 14 18 14 14 19 16 16 20 17 17 20 1 1 18 2 3 4 4 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 32 14 9 13 13 15 15 10 11 12 11 12 12 7 9 21 9 21 21 4 8 22 8 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 6 33 33 16 17 17 6 34 34 18 35 35 19 36 36 20 37 37 20 38 38 18 19 19 109.7258 120.2077 121.1108 109.6746 129.2107 102.6854 103.1472 112.9282 110.0843 106.8489 109.3658 108.6819 108.8219 113.0802 110.3133 105.1506 116.6086 107.079 103.4294 109.5189 105.6668 111.1011 114.4989 106.2549 109.875 109.0789 112.3464 112.6757 106.4545 107.4249 108.5606 111.4137 112.0607 109.6293 108.4661 107.6816 107.4132 110.115 111.4791 111.0757 108.0185 107.9661 108.0591 109.8982 122.8449 127.2505 114.7694 124.9728 120.2574 114.5909 121.8747 123.5335 120.2628 119.1144 120.6226 119.489 121.9562 118.5534 119.127 120.2453 120.6277 119.7209 119.6869 120.5916 119.3426 119.5154 121.1418 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 -43.4467 89.1545 -159.9418 -69.3391 166.8567 47.7334 178.3622 -1.8706 -179.9388 -0.5952 130.7242 -110.8255 10.643 -48.478 69.9723 -168.5592 0.522 -178.6246 179.7967 0.6501 0.4905 -179.8403 -0.2045 178.8947 -0.1936 -179.8567 54.8968 -74.5624 170.2455 177.4458 47.9865 -67.2056 -64.5421 165.9987 50.8066 -177.0622 -59.2722 63.7344 59.9884 177.7784 -59.2151 -58.6869 59.1031 -177.8903 49.933 -71.8051 169.0274 174.5575 52.8194 -66.3482 -66.8544 171.4075 52.24 179.0103 59.1348 -61.4397 56.8633 -63.0122 176.4133 -62.1538 177.9708 57.3963 58.7514 -61.8558 178.6836 -170.4824 68.9104 -50.5502 -53.2675 -173.8747 66.6647 179.3867 -0.4531 -0.3924 179.7677 -179.3633 1.0596 0.3919 -179.1852 0.1918 -179.8868 -179.9708 -0.0494 -0.1956 -179.9115 179.3958 -0.32 179.8148 0.0046 -0.1063 -179.9165 -179.812 -0.002 -0.0987 179.7112 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00177 0.00198 0.00369 0.00402 0.00443 0.00577 0.00752 0.00998 0.01090 0.01386 0.01680 0.01752 0.01810 0.02086 0.02379 0.02423 0.02662 0.02758 0.02926 0.03088 0.03665 0.04306 0.04445 0.04510 0.04538 0.04562 0.04630 0.04693 0.04717 0.05017 0.05255 0.05686 0.05783 0.06729 0.06957 0.07287 0.07349 0.08078 0.10767 0.11019 0.11546 0.11618 0.11796 0.11869 0.11919 0.12415 0.12566 0.13153 0.14056 0.14217 0.14419 0.14583 0.15321 0.15360 0.15635 0.16405 0.17575 0.17596 0.17981 0.18665 0.19269 0.19501 0.20764 0.21459 0.22481 0.23532 0.24215 0.24867 0.25318 0.26921 0.27147 0.27458 0.28592 0.29102 0.31251 0.32602 0.32888 0.32933 0.32988 0.33137 0.33210 0.33326 0.33468 0.33806 0.33990 0.34126 0.34298 0.35147 0.35866 0.35990 0.36155 0.36215 0.36478 0.36907 0.37398 0.37623 0.40230 0.40547 0.41780 0.42194 0.44697 0.46066 0.46860 0.50131 0.50344 0.52296 0.55365 0.55972 Angle between quadratic step and forces= 74.62 degrees. 1 2 0.00031870 0.00000005 0.00000002 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 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 3.34230 2.69655 1.82360 2.67774 2.60323 2.57246 2.76527 2.54787 2.49487 2.50288 2.57509 2.94289 2.91171 2.90881 2.91341 2.91830 2.06682 2.05845 2.06707 2.06915 2.06034 2.06928 2.06541 2.06678 2.06697 2.06517 2.06873 2.03692 2.64090 2.63643 2.03972 2.62400 2.04758 2.63858 2.04252 2.63259 2.04610 2.62205 2.04624 1.91508 2.09802 2.11378 1.91418 2.25515 1.79220 1.80026 1.97097 1.92133 1.86487 1.90879 1.89686 1.89930 1.97362 1.92533 1.83522 2.03520 1.86888 1.80518 1.91146 1.84423 1.93908 1.99838 1.85450 1.91768 1.90379 1.96081 1.96656 1.85798 1.87492 1.89474 1.94454 1.95583 1.91339 1.89309 1.87940 1.87471 1.92187 1.94568 1.93864 1.88528 1.88436 1.88599 1.91809 2.14405 2.22094 2.00310 2.18119 2.09889 1.99999 2.12711 2.15607 2.09898 2.07894 2.10526 2.08548 2.12854 2.06915 2.07916 2.09868 2.10535 2.08952 2.08893 2.10472 2.08292 2.08594 2.11432 -0.75829 1.55604 -2.79151 -1.21020 2.91220 0.83310 3.11301 -0.03265 -3.14052 -0.01039 2.28157 -1.93427 0.18576 -0.84610 1.22125 -2.94191 0.00911 -3.11759 3.13804 0.01135 0.00856 -3.13880 -0.00357 3.12230 -0.00338 -3.13909 0.95813 -1.30136 2.97134 3.09701 0.83752 -1.17296 -1.12647 2.89722 0.88674 -3.09032 -1.03449 1.11238 1.04699 3.10282 -1.03350 -1.02428 1.03154 -3.10477 0.87150 -1.25324 2.95008 3.04660 0.92187 -1.15799 -1.16683 2.99163 0.91176 3.12432 1.03210 -1.07232 0.99245 -1.09977 3.07899 -1.08479 3.10618 1.00175 1.02541 -1.07959 3.11862 -2.97548 1.20271 -0.88227 -0.92969 -3.03469 1.16352 3.13089 -0.00791 -0.00685 3.13754 -3.13048 0.01849 0.00684 -3.12737 0.00335 -3.13962 -3.14108 -0.00086 -0.00341 -3.14005 3.13105 -0.00559 3.13836 0.00008 -0.00186 -3.14014 -3.13831 -0.00004 -0.00172 3.13655 -0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00001 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 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-0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00004 -0.00003 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00004 -0.00000 -0.00015 -0.00014 -0.00014 0.00041 0.00045 -0.00030 0.00001 0.00017 0.00014 0.00016 -0.00021 -0.00023 -0.00021 -0.00001 0.00008 0.00033 0.00042 -0.00000 -0.00002 0.00001 -0.00009 -0.00000 0.00001 -0.00009 -0.00013 -0.00007 -0.00010 -0.00013 -0.00007 -0.00010 -0.00014 -0.00008 0.00002 0.00002 0.00002 0.00004 0.00004 0.00004 0.00002 0.00003 0.00002 0.00002 0.00003 0.00002 0.00001 0.00002 0.00001 0.00003 0.00003 0.00003 0.00008 0.00009 0.00008 0.00008 0.00008 0.00007 0.00006 0.00007 0.00006 -0.00015 -0.00015 -0.00016 -0.00011 -0.00011 -0.00012 -0.00015 -0.00015 -0.00016 0.00006 0.00006 0.00001 0.00001 -0.00005 -0.00007 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00004 -0.00001 0.00002 -0.00001 0.00000 -0.00003 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00004 -0.00000 0.00000 -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 0.00003 0.00004 -0.00003 0.00001 0.00003 -0.00003 -0.00003 -0.00000 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00002 0.00001 0.00001 -0.00000 -0.00000 -0.00004 0.00001 -0.00003 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00004 -0.00003 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00004 -0.00000 -0.00015 -0.00014 -0.00014 0.00041 0.00045 -0.00030 0.00001 0.00017 0.00014 0.00016 -0.00021 -0.00023 -0.00021 -0.00001 0.00008 0.00033 0.00042 -0.00000 -0.00002 0.00001 -0.00009 -0.00000 0.00001 -0.00009 -0.00013 -0.00007 -0.00010 -0.00013 -0.00007 -0.00010 -0.00014 -0.00008 0.00002 0.00002 0.00002 0.00004 0.00004 0.00004 0.00002 0.00003 0.00002 0.00002 0.00003 0.00002 0.00001 0.00002 0.00001 0.00003 0.00003 0.00003 0.00008 0.00009 0.00008 0.00008 0.00008 0.00007 0.00006 0.00007 0.00006 -0.00015 -0.00015 -0.00016 -0.00011 -0.00011 -0.00012 -0.00015 -0.00015 -0.00016 0.00006 0.00006 0.00001 0.00001 -0.00005 -0.00007 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00001 0.00001 3.34229 2.69651 1.82359 2.67776 2.60321 2.57247 2.76524 2.54787 2.49487 2.50287 2.57508 2.94288 2.91170 2.90881 2.91341 2.91834 2.06682 2.05845 2.06707 2.06914 2.06034 2.06928 2.06541 2.06678 2.06697 2.06516 2.06873 2.03692 2.64090 2.63644 2.03971 2.62399 2.04758 2.63858 2.04252 2.63259 2.04610 2.62205 2.04624 1.91511 2.09806 2.11375 1.91419 2.25518 1.79217 1.80023 1.97097 1.92132 1.86487 1.90880 1.89686 1.89930 1.97364 1.92534 1.83524 2.03520 1.86888 1.80514 1.91148 1.84420 1.93908 1.99839 1.85449 1.91769 1.90379 1.96082 1.96656 1.85798 1.87491 1.89474 1.94453 1.95583 1.91340 1.89308 1.87940 1.87471 1.92186 1.94569 1.93864 1.88527 1.88436 1.88599 1.91810 2.14405 2.22093 2.00309 2.18120 2.09888 2.00003 2.12709 2.15605 2.09899 2.07893 2.10526 2.08548 2.12854 2.06914 2.07916 2.09868 2.10535 2.08953 2.08893 2.10471 2.08292 2.08594 2.11432 -0.75828 1.55608 -2.79151 -1.21034 2.91205 0.83296 3.11341 -0.03220 -3.14082 -0.01038 2.28174 -1.93413 0.18592 -0.84631 1.22101 -2.94213 0.00910 -3.11751 3.13837 0.01176 0.00856 -3.13883 -0.00356 3.12221 -0.00338 -3.13908 0.95804 -1.30149 2.97128 3.09692 0.83739 -1.17303 -1.12657 2.89709 0.88667 -3.09030 -1.03447 1.11239 1.04703 3.10286 -1.03346 -1.02426 1.03157 -3.10475 0.87152 -1.25321 2.95011 3.04661 0.92189 -1.15798 -1.16680 2.99166 0.91179 3.12440 1.03218 -1.07225 0.99253 -1.09969 3.07907 -1.08473 3.10624 1.00181 1.02525 -1.07974 3.11846 -2.97559 1.20260 -0.88239 -0.92984 -3.03484 1.16336 3.13094 -0.00785 -0.00684 3.13755 -3.13054 0.01842 0.00683 -3.12739 0.00334 -3.13961 -3.14109 -0.00086 -0.00342 -3.14005 3.13106 -0.00558 3.13836 0.00007 -0.00187 -3.14015 -3.13830 -0.00002 -0.00171 3.13656 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000003 0.001411 0.000319 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.786921e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 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 1.7687 1.427 0.965 1.417 1.3776 1.3613 1.4633 1.3483 1.3202 1.3245 1.3627 1.5573 1.5408 1.5393 1.5417 1.5443 1.0937 1.0893 1.0938 1.0949 1.0903 1.095 1.093 1.0937 1.0938 1.0928 1.0947 1.0779 1.3975 1.3951 1.0794 1.3886 1.0835 1.3963 1.0809 1.3931 1.0828 1.3875 1.0828 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 8 9 5 5 9 4 13 8 8 8 10 10 11 2 2 2 7 7 9 3 3 3 4 4 8 7 7 7 23 23 24 7 7 7 26 26 27 7 7 7 29 29 30 4 4 6 3 3 16 5 5 6 14 14 18 14 14 19 16 16 20 17 17 20 1 1 18 2 3 4 4 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 32 14 9 13 13 15 15 10 11 12 11 12 12 7 9 21 9 21 21 4 8 22 8 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 6 33 33 16 17 17 6 34 34 18 35 35 19 36 36 20 37 37 20 38 38 18 19 19 109.7258 120.2077 121.1108 109.6746 129.2107 102.6854 103.1472 112.9282 110.0843 106.8489 109.3658 108.6819 108.8219 113.0802 110.3133 105.1506 116.6086 107.079 103.4294 109.5189 105.6668 111.1011 114.4989 106.2549 109.875 109.0789 112.3464 112.6757 106.4545 107.4249 108.5606 111.4137 112.0607 109.6293 108.4661 107.6816 107.4132 110.115 111.4791 111.0757 108.0185 107.9661 108.0591 109.8982 122.8449 127.2505 114.7694 124.9728 120.2574 114.5909 121.8747 123.5335 120.2628 119.1144 120.6226 119.489 121.9562 118.5534 119.127 120.2453 120.6277 119.7209 119.6869 120.5916 119.3426 119.5154 121.1418 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -43.4467 89.1545 -159.9418 -69.3391 166.8567 47.7334 178.3622 -1.8706 -179.9388 -0.5952 130.7242 -110.8255 10.643 -48.478 69.9723 -168.5592 0.522 -178.6246 179.7967 0.6501 0.4905 -179.8403 -0.2045 178.8947 -0.1936 -179.8567 54.8968 -74.5624 170.2455 177.4458 47.9865 -67.2056 -64.5421 165.9987 50.8066 -177.0622 -59.2722 63.7344 59.9884 177.7784 -59.2151 -58.6869 59.1031 -177.8903 49.933 -71.8051 169.0274 174.5575 52.8194 -66.3482 -66.8544 171.4075 52.24 179.0103 59.1348 -61.4397 56.8633 -63.0122 176.4133 -62.1538 177.9708 57.3963 58.7514 -61.8558 178.6836 -170.4824 68.9104 -50.5502 -53.2675 -173.8747 66.6647 179.3867 -0.4531 -0.3924 179.7677 -179.3633 1.0596 0.3919 -179.1852 0.1918 -179.8868 -179.9708 -0.0494 -0.1956 -179.9115 179.3958 -0.32 179.8148 0.0046 -0.1063 -179.9165 -179.812 -0.002 -0.0987 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 576 A 556 A 556 881 576 78 78 1718.0925148527 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 -0.0452845334 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 8.618531 0.000000 5.912677 2.761452 0.000000 6.963085 2.981050 2.352612 0.000000 7.207443 4.184011 3.484753 1.361288 0.000000 7.705963 4.330927 4.169240 2.188062 2.257695 0.000000 9.388286 2.490722 3.799340 3.239148 3.755325 4.898323 0.000000 8.178179 1.426953 2.361056 2.529885 3.518146 4.411439 1.557308 0.000000 6.811997 2.439476 1.416998 1.463318 2.460267 3.616837 2.639011 1.544296 0.000000 10.010752 2.996076 4.574935 3.219341 3.476622 4.224701 1.540812 2.582422 3.315921 0.000000 9.209877 3.821337 4.240589 3.688526 3.784797 5.509367 1.539278 2.537902 3.006553 2.513246 0.000000 10.543366 2.967676 4.805896 4.663426 5.286062 6.232851 1.541708 2.488750 3.912133 2.504549 2.505496 0.000000 7.276007 3.135276 2.967215 1.348272 2.215133 1.324469 4.068628 3.286148 2.540401 3.731061 4.826945 5.336426 0.000000 4.539631 4.114870 1.377569 2.985931 3.812141 4.520444 4.998932 3.669095 2.422775 5.711878 5.172189 6.093429 3.542395 0.000000 7.630568 4.779061 4.335622 2.094142 1.320227 1.362677 4.673408 4.445932 3.500141 4.028285 4.915721 6.144523 2.105264 4.587334 0.000000 4.025757 4.841966 2.337490 4.221180 5.131633 5.491664 6.120280 4.665997 3.657515 6.886756 6.404363 7.042140 4.498943 1.397502 5.765303 0.000000 4.034984 5.056776 2.459132 3.114369 3.427781 4.492306 5.427090 4.371118 2.891593 6.008233 5.279071 6.704129 3.845008 1.395140 4.216699 2.421628 0.000000 2.735644 6.210043 3.627092 5.246532 5.949514 6.300145 7.373437 5.974562 4.833891 8.106107 7.508472 8.355790 5.495557 2.415992 6.499198 1.388559 2.800298 0.000000 2.733397 6.382567 3.707278 4.407053 4.563286 5.452379 6.813075 5.750606 4.285700 7.378536 6.578416 8.077530 4.976108 2.411190 5.176095 2.786671 1.396277 2.421836 0.000000 1.768668 6.858354 4.144585 5.307733 5.698667 6.270398 7.657289 6.416233 5.070583 8.305657 7.569210 8.798564 5.684233 2.770965 6.232798 2.398329 2.407453 1.393107 1.387529 0.000000 8.107293 2.012014 2.452267 3.392088 4.365872 5.386212 2.149855 1.093716 2.089404 3.489348 2.793934 2.593822 4.201270 3.694730 5.394183 4.523080 4.516505 5.827576 5.825629 6.366629 0.000000 6.678441 3.374797 2.075041 2.054308 2.482950 4.205251 2.828196 2.171443 1.089283 3.636449 2.594139 4.145514 3.345712 2.661564 3.739534 3.989681 2.707355 4.998764 4.051066 5.008217 2.453715 0.000000 10.938242 3.985725 5.591146 4.203013 4.230309 5.078253 2.161578 3.516042 4.288548 1.093847 2.734589 2.711992 4.742304 6.703102 4.740752 7.910330 6.909918 9.112618 8.263628 9.254077 4.289583 4.439794 0.000000 10.379457 2.715552 4.798282 3.532056 4.018346 4.186894 2.203609 2.858581 3.734997 1.094945 3.487446 2.765277 3.665997 6.008750 4.327018 7.057477 6.473819 8.325954 7.841779 8.656228 3.791212 4.306973 1.753258 0.000000 9.447286 3.392543 4.413873 2.591433 2.546754 3.386359 2.204109 2.895835 3.091635 1.090286 2.781014 3.479714 3.124276 5.371688 3.008269 6.623303 5.468537 7.743243 6.785611 7.798995 3.899877 3.346312 1.760536 1.774154 0.000000 8.866641 4.083113 4.111195 4.146838 4.373933 6.169634 2.190710 2.716413 3.131279 3.479245 1.095015 2.817016 5.352481 4.958358 5.607054 6.092739 5.119100 7.158072 6.353001 7.256650 2.538838 2.565633 3.765265 4.352978 3.772276 0.000000 8.651229 4.193292 4.134238 3.201727 2.970267 4.934697 2.197210 2.900541 2.812098 2.722964 1.092970 3.473814 4.427158 4.860244 4.140575 6.192839 4.708242 7.185179 5.956249 7.069990 3.336564 2.205419 3.015781 3.761771 2.541311 1.775334 0.000000 10.228741 4.637025 5.327147 4.624542 4.562292 6.259425 2.167169 3.481297 4.075867 2.795999 1.093692 2.670060 5.698693 6.261657 5.597558 7.496188 6.313256 8.591078 7.584776 8.615946 3.714782 3.658649 2.568656 3.787492 3.184788 1.767120 1.762442 0.000000 11.437258 3.958946 5.788927 5.380039 5.798835 6.814428 2.175573 3.457006 4.769822 2.713178 2.758519 1.093795 6.066716 7.039129 6.612666 8.054748 7.530636 9.344721 8.901737 9.708057 3.623910 4.879252 2.460491 3.054493 3.723646 3.208521 3.724850 2.468394 0.000000 10.853772 2.634443 4.970419 4.889516 5.680411 6.240678 2.192033 2.725453 4.245382 2.783647 3.473405 1.092839 5.304582 6.328545 6.382093 7.153257 7.095506 8.516470 8.472769 9.088909 2.902515 4.718764 3.105542 2.596618 3.801461 3.806144 4.343155 3.703033 1.769232 0.000000 10.387433 3.356428 4.810369 5.135974 5.817615 6.920927 2.188405 2.739664 4.113063 3.471276 2.734394 1.094724 5.917460 6.042159 6.804704 6.891020 6.708932 8.178988 8.030486 8.670474 2.382017 4.227544 3.708098 3.794166 4.346466 2.601113 3.782315 2.957470 1.770169 1.770439 0.000000 9.129111 0.965005 3.399061 2.942342 4.023238 3.880591 2.563689 1.974074 2.849951 2.531552 3.999597 3.115155 2.856613 4.685830 4.409517 5.487645 5.493423 6.817433 6.825963 7.384324 2.810124 3.783226 3.519217 1.991128 2.901822 4.491547 4.289762 4.702920 3.941737 2.683699 3.771375 0.000000 7.399699 2.772676 2.901756 2.134508 3.240661 2.155079 4.356904 3.343669 2.867079 4.150249 5.334503 5.408890 1.077892 3.588538 3.162810 4.271866 4.229952 5.352971 5.321455 5.791955 4.152720 3.854294 5.208802 3.857318 3.783541 5.767636 5.116650 6.233304 6.237847 5.188107 5.937183 2.555717 0.000000 8.114711 5.806752 5.354047 3.135420 2.100724 2.155686 5.469909 5.421167 4.486301 4.691406 5.552374 6.941477 3.146797 5.494955 1.079372 6.671081 4.933576 7.283480 5.735287 6.860593 6.367039 4.577128 5.229067 5.041624 3.612992 6.294842 4.680977 6.106404 7.292914 7.230582 7.638151 5.384782 4.175982 0.000000 4.888378 4.555090 2.520297 4.609199 5.701635 5.862438 6.159871 4.626328 3.936644 6.974245 6.641265 6.888432 4.747473 2.144896 6.306658 1.083534 3.396261 2.152887 3.870092 3.387733 4.388284 4.447826 8.015853 7.014494 6.853964 6.313066 6.591645 7.720427 7.949958 6.862851 6.696227 5.264195 4.289979 7.282367 0.000000 4.868886 5.003429 2.764996 2.668101 2.620947 4.110057 4.930742 4.141220 2.630612 5.396777 4.615122 6.317911 3.623511 2.170458 3.543185 3.412946 1.080855 3.880823 2.135542 3.377198 4.431341 2.200117 6.213293 5.984573 4.763711 4.580976 3.894127 5.587290 7.034932 6.810780 6.414864 5.325507 4.250997 4.174655 4.303281 0.000000 2.876851 6.914486 4.485307 6.215139 6.981791 7.172043 8.259756 6.806624 5.777753 9.020947 8.462957 9.146947 6.353685 3.398566 7.476517 2.148265 3.883046 1.082750 3.402812 2.156390 6.589997 6.002392 10.045271 9.172824 8.705892 8.070958 8.199630 9.547625 10.168194 9.237899 8.921348 7.549823 6.084783 8.267255 2.485877 4.963530 0.000000 2.874760 7.186500 4.599333 4.922089 4.781593 5.807161 7.355388 6.454267 4.949724 7.833239 6.954474 8.691293 5.539717 3.391947 5.334410 3.869489 2.149347 3.403507 1.082825 2.151043 6.586515 4.561079 8.643047 8.379647 7.146737 6.770376 6.210176 7.890707 9.435762 9.165305 8.678300 7.561758 6.033122 5.705047 4.952901 2.449204 4.298007 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6162720 0.1561844 0.1425533 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= 1.06D-06 NBF= 556 NBsUse= 555 1.00D-06 EigRej= 5.41D-07 NBFU= 555 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 571 570 570 570 571 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1319.53768031755 -1319.53768031758 -0.000000000028 -1319.53768032 2 1.314781838878e+03 -6.530407539424e+03 2.178043564524e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3680501760 LenX= 3679822563 LenY= 3679490211 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 9.8629, EpsInf= 2.0435) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 11759 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 3680501760 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 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= 3.72D-14 1.00D-09 XBig12= 2.05D+02 6.30D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 3.72D-14 1.00D-09 XBig12= 4.10D+01 1.46D+00. 114 vectors produced by pass 2 Test12= 3.72D-14 1.00D-09 XBig12= 3.29D-01 5.65D-02. 114 vectors produced by pass 3 Test12= 3.72D-14 1.00D-09 XBig12= 1.28D-03 3.81D-03. 114 vectors produced by pass 4 Test12= 3.72D-14 1.00D-09 XBig12= 3.03D-06 2.07D-04. 99 vectors produced by pass 5 Test12= 3.72D-14 1.00D-09 XBig12= 5.44D-09 8.77D-06. 43 vectors produced by pass 6 Test12= 3.72D-14 1.00D-09 XBig12= 8.18D-12 3.13D-07. 3 vectors produced by pass 7 Test12= 3.72D-14 1.00D-09 XBig12= 1.07D-14 9.98D-09. InvSVY: IOpt=1 It= 1 EMax= 1.29D-14 Solved reduced A of dimension 715 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 270.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 308.991 1.373 252.691 -2.599 -24.152 250.087 321.043 1.931 282.087 -4.007 -32.262 293.651 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT88611.500S Tue Sep 14 11:59:32 2021 -1.60417189e+00 -7.60612153e-01 -7.00426502e-01 3.08990574e+02 1.37260911e+00 2.52690919e+02 -2.59904183e+00 -2.41517060e+01 2.50086557e+02 -11.0385 -4.9448 0.0022 0.0024 0.0031 14.6556 20.7536 34.6813 59.5713 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 19.6181 33.9739 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0.000002815 0.000006473 -0.000008437 -0.000002446 -0.000009216 0.000002867 0.000002124 0.000002180 -0.000007529 -0.000002278 -0.000012576 0.000003440 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 14-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/CONF7/ #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 CONF7 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 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 1718.0925148527 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 -0.0452845334 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 8.618531 0.000000 5.912677 2.761452 0.000000 6.963085 2.981050 2.352612 0.000000 7.207443 4.184011 3.484753 1.361288 0.000000 7.705963 4.330927 4.169240 2.188062 2.257695 0.000000 9.388286 2.490722 3.799340 3.239148 3.755325 4.898323 0.000000 8.178179 1.426953 2.361056 2.529885 3.518146 4.411439 1.557308 0.000000 6.811997 2.439476 1.416998 1.463318 2.460267 3.616837 2.639011 1.544296 0.000000 10.010752 2.996076 4.574935 3.219341 3.476622 4.224701 1.540812 2.582422 3.315921 0.000000 9.209877 3.821337 4.240589 3.688526 3.784797 5.509367 1.539278 2.537902 3.006553 2.513246 0.000000 10.543366 2.967676 4.805896 4.663426 5.286062 6.232851 1.541708 2.488750 3.912133 2.504549 2.505496 0.000000 7.276007 3.135276 2.967215 1.348272 2.215133 1.324469 4.068628 3.286148 2.540401 3.731061 4.826945 5.336426 0.000000 4.539631 4.114870 1.377569 2.985931 3.812141 4.520444 4.998932 3.669095 2.422775 5.711878 5.172189 6.093429 3.542395 0.000000 7.630568 4.779061 4.335622 2.094142 1.320227 1.362677 4.673408 4.445932 3.500141 4.028285 4.915721 6.144523 2.105264 4.587334 0.000000 4.025757 4.841966 2.337490 4.221180 5.131633 5.491664 6.120280 4.665997 3.657515 6.886756 6.404363 7.042140 4.498943 1.397502 5.765303 0.000000 4.034984 5.056776 2.459132 3.114369 3.427781 4.492306 5.427090 4.371118 2.891593 6.008233 5.279071 6.704129 3.845008 1.395140 4.216699 2.421628 0.000000 2.735644 6.210043 3.627092 5.246532 5.949514 6.300145 7.373437 5.974562 4.833891 8.106107 7.508472 8.355790 5.495557 2.415992 6.499198 1.388559 2.800298 0.000000 2.733397 6.382567 3.707278 4.407053 4.563286 5.452379 6.813075 5.750606 4.285700 7.378536 6.578416 8.077530 4.976108 2.411190 5.176095 2.786671 1.396277 2.421836 0.000000 1.768668 6.858354 4.144585 5.307733 5.698667 6.270398 7.657289 6.416233 5.070583 8.305657 7.569210 8.798564 5.684233 2.770965 6.232798 2.398329 2.407453 1.393107 1.387529 0.000000 8.107293 2.012014 2.452267 3.392088 4.365872 5.386212 2.149855 1.093716 2.089404 3.489348 2.793934 2.593822 4.201270 3.694730 5.394183 4.523080 4.516505 5.827576 5.825629 6.366629 0.000000 6.678441 3.374797 2.075041 2.054308 2.482950 4.205251 2.828196 2.171443 1.089283 3.636449 2.594139 4.145514 3.345712 2.661564 3.739534 3.989681 2.707355 4.998764 4.051066 5.008217 2.453715 0.000000 10.938242 3.985725 5.591146 4.203013 4.230309 5.078253 2.161578 3.516042 4.288548 1.093847 2.734589 2.711992 4.742304 6.703102 4.740752 7.910330 6.909918 9.112618 8.263628 9.254077 4.289583 4.439794 0.000000 10.379457 2.715552 4.798282 3.532056 4.018346 4.186894 2.203609 2.858581 3.734997 1.094945 3.487446 2.765277 3.665997 6.008750 4.327018 7.057477 6.473819 8.325954 7.841779 8.656228 3.791212 4.306973 1.753258 0.000000 9.447286 3.392543 4.413873 2.591433 2.546754 3.386359 2.204109 2.895835 3.091635 1.090286 2.781014 3.479714 3.124276 5.371688 3.008269 6.623303 5.468537 7.743243 6.785611 7.798995 3.899877 3.346312 1.760536 1.774154 0.000000 8.866641 4.083113 4.111195 4.146838 4.373933 6.169634 2.190710 2.716413 3.131279 3.479245 1.095015 2.817016 5.352481 4.958358 5.607054 6.092739 5.119100 7.158072 6.353001 7.256650 2.538838 2.565633 3.765265 4.352978 3.772276 0.000000 8.651229 4.193292 4.134238 3.201727 2.970267 4.934697 2.197210 2.900541 2.812098 2.722964 1.092970 3.473814 4.427158 4.860244 4.140575 6.192839 4.708242 7.185179 5.956249 7.069990 3.336564 2.205419 3.015781 3.761771 2.541311 1.775334 0.000000 10.228741 4.637025 5.327147 4.624542 4.562292 6.259425 2.167169 3.481297 4.075867 2.795999 1.093692 2.670060 5.698693 6.261657 5.597558 7.496188 6.313256 8.591078 7.584776 8.615946 3.714782 3.658649 2.568656 3.787492 3.184788 1.767120 1.762442 0.000000 11.437258 3.958946 5.788927 5.380039 5.798835 6.814428 2.175573 3.457006 4.769822 2.713178 2.758519 1.093795 6.066716 7.039129 6.612666 8.054748 7.530636 9.344721 8.901737 9.708057 3.623910 4.879252 2.460491 3.054493 3.723646 3.208521 3.724850 2.468394 0.000000 10.853772 2.634443 4.970419 4.889516 5.680411 6.240678 2.192033 2.725453 4.245382 2.783647 3.473405 1.092839 5.304582 6.328545 6.382093 7.153257 7.095506 8.516470 8.472769 9.088909 2.902515 4.718764 3.105542 2.596618 3.801461 3.806144 4.343155 3.703033 1.769232 0.000000 10.387433 3.356428 4.810369 5.135974 5.817615 6.920927 2.188405 2.739664 4.113063 3.471276 2.734394 1.094724 5.917460 6.042159 6.804704 6.891020 6.708932 8.178988 8.030486 8.670474 2.382017 4.227544 3.708098 3.794166 4.346466 2.601113 3.782315 2.957470 1.770169 1.770439 0.000000 9.129111 0.965005 3.399061 2.942342 4.023238 3.880591 2.563689 1.974074 2.849951 2.531552 3.999597 3.115155 2.856613 4.685830 4.409517 5.487645 5.493423 6.817433 6.825963 7.384324 2.810124 3.783226 3.519217 1.991128 2.901822 4.491547 4.289762 4.702920 3.941737 2.683699 3.771375 0.000000 7.399699 2.772676 2.901756 2.134508 3.240661 2.155079 4.356904 3.343669 2.867079 4.150249 5.334503 5.408890 1.077892 3.588538 3.162810 4.271866 4.229952 5.352971 5.321455 5.791955 4.152720 3.854294 5.208802 3.857318 3.783541 5.767636 5.116650 6.233304 6.237847 5.188107 5.937183 2.555717 0.000000 8.114711 5.806752 5.354047 3.135420 2.100724 2.155686 5.469909 5.421167 4.486301 4.691406 5.552374 6.941477 3.146797 5.494955 1.079372 6.671081 4.933576 7.283480 5.735287 6.860593 6.367039 4.577128 5.229067 5.041624 3.612992 6.294842 4.680977 6.106404 7.292914 7.230582 7.638151 5.384782 4.175982 0.000000 4.888378 4.555090 2.520297 4.609199 5.701635 5.862438 6.159871 4.626328 3.936644 6.974245 6.641265 6.888432 4.747473 2.144896 6.306658 1.083534 3.396261 2.152887 3.870092 3.387733 4.388284 4.447826 8.015853 7.014494 6.853964 6.313066 6.591645 7.720427 7.949958 6.862851 6.696227 5.264195 4.289979 7.282367 0.000000 4.868886 5.003429 2.764996 2.668101 2.620947 4.110057 4.930742 4.141220 2.630612 5.396777 4.615122 6.317911 3.623511 2.170458 3.543185 3.412946 1.080855 3.880823 2.135542 3.377198 4.431341 2.200117 6.213293 5.984573 4.763711 4.580976 3.894127 5.587290 7.034932 6.810780 6.414864 5.325507 4.250997 4.174655 4.303281 0.000000 2.876851 6.914486 4.485307 6.215139 6.981791 7.172043 8.259756 6.806624 5.777753 9.020947 8.462957 9.146947 6.353685 3.398566 7.476517 2.148265 3.883046 1.082750 3.402812 2.156390 6.589997 6.002392 10.045271 9.172824 8.705892 8.070958 8.199630 9.547625 10.168194 9.237899 8.921348 7.549823 6.084783 8.267255 2.485877 4.963530 0.000000 2.874760 7.186500 4.599333 4.922089 4.781593 5.807161 7.355388 6.454267 4.949724 7.833239 6.954474 8.691293 5.539717 3.391947 5.334410 3.869489 2.149347 3.403507 1.082825 2.151043 6.586515 4.561079 8.643047 8.379647 7.146737 6.770376 6.210176 7.890707 9.435762 9.165305 8.678300 7.561758 6.033122 5.705047 4.952901 2.449204 4.298007 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6162720 0.1561844 0.1425533 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= 1.06D-06 NBF= 556 NBsUse= 555 1.00D-06 EigRej= 5.41D-07 NBFU= 555 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 571 570 570 570 571 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1319.53768031746 -1319.53768032 1 1.314781838913e+03 -6.530407539393e+03 2.178043564458e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3680501760 LenX= 3679822563 LenY= 3679490211 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. PT876.800S Tue Sep 14 12:00:31 2021 GINC-BRAOJOS PAULAPLA 14-Sep-2021 0 Wavefunction triadimenol_RR CONF7 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1319.5376803 RMSD=3.513e-09 Dipole=1.5737227,-0.7732155,0.7536778 Quadrupole=-0.6244897,-2.6891194,3.3136091,0.0674986,4.0900844,3.2594507 PG=C01 [X(C14H18Cl1N3O2)] 0 -5.7392951786 -0.0884076973 0.3293703318 0 2.6016417276 -1.1395015244 -1.5688017835 0 0.0270071359 -1.0314863876 -0.5762257329 0 1.1259222294 0.9932041198 -0.0989459274 0 1.161046482 1.9118892 0.9049905447 0 1.2022993335 2.9331531366 -1.1080929511 0 3.6034428954 -0.9334680817 0.7022426499 0 2.3445657872 -1.2227615059 -0.1676685681 0 1.0621860383 -0.4399779014 0.1895461519 0 4.2582623069 0.4230861462 0.3780934357 0 3.2353615716 -0.9785648184 2.1961836523 0 4.6187111894 -2.0552319471 0.4060321356 0 1.1444926251 1.6226654266 -1.2911168935 0 -1.2915132726 -0.7484485217 -0.2949979919 0 1.2126201517 3.0564245155 0.2489579642 0 -2.2162634806 -1.3645922871 -1.1424733408 0 -1.7288504312 0.0756669658 0.7422986738 0 -3.5778034889 -1.1678988803 -0.9537505962 0 -3.0979108845 0.2735614157 0.9323000503 0 -4.0065009255 -0.3468489157 0.0868470298 0 2.0638784602 -2.2648048239 0.0100275081 0 0.8599114995 -0.527566056 1.2562942656 0 5.1613142959 0.5381905877 0.9845162152 0 4.5758214745 0.4928089673 -0.6674683826 0 3.6061590986 1.2682586829 0.5998340117 0 2.6809632935 -1.8897648603 2.4440055476 0 2.6358080231 -0.1158111098 2.4974724118 0 4.1474183386 -0.9701469491 2.7997097278 0 5.5358601113 -1.893621325 0.9797113828 0 4.8837782362 -2.0854462566 -0.6537429684 0 4.2153127107 -3.0345060269 0.6830040623 0 3.1444604882 -0.3636260124 -1.7548114514 0 1.1015548904 1.0963888117 -2.2308191615 0 1.2536214054 4.0056383151 0.7611646733 0 -1.8560339085 -1.9978955248 -1.9444753843 0 -1.0375720841 0.5759507666 1.4056981268 0 -4.29408423 -1.6468752357 -1.6093969912 0 -3.4408532177 0.9136920469 1.7355024007 Gaussian 16 14-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/CONF7/ #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 CONF7 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 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 1718.0925148527 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 -0.0452845334 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 8.618531 0.000000 5.912677 2.761452 0.000000 6.963085 2.981050 2.352612 0.000000 7.207443 4.184011 3.484753 1.361288 0.000000 7.705963 4.330927 4.169240 2.188062 2.257695 0.000000 9.388286 2.490722 3.799340 3.239148 3.755325 4.898323 0.000000 8.178179 1.426953 2.361056 2.529885 3.518146 4.411439 1.557308 0.000000 6.811997 2.439476 1.416998 1.463318 2.460267 3.616837 2.639011 1.544296 0.000000 10.010752 2.996076 4.574935 3.219341 3.476622 4.224701 1.540812 2.582422 3.315921 0.000000 9.209877 3.821337 4.240589 3.688526 3.784797 5.509367 1.539278 2.537902 3.006553 2.513246 0.000000 10.543366 2.967676 4.805896 4.663426 5.286062 6.232851 1.541708 2.488750 3.912133 2.504549 2.505496 0.000000 7.276007 3.135276 2.967215 1.348272 2.215133 1.324469 4.068628 3.286148 2.540401 3.731061 4.826945 5.336426 0.000000 4.539631 4.114870 1.377569 2.985931 3.812141 4.520444 4.998932 3.669095 2.422775 5.711878 5.172189 6.093429 3.542395 0.000000 7.630568 4.779061 4.335622 2.094142 1.320227 1.362677 4.673408 4.445932 3.500141 4.028285 4.915721 6.144523 2.105264 4.587334 0.000000 4.025757 4.841966 2.337490 4.221180 5.131633 5.491664 6.120280 4.665997 3.657515 6.886756 6.404363 7.042140 4.498943 1.397502 5.765303 0.000000 4.034984 5.056776 2.459132 3.114369 3.427781 4.492306 5.427090 4.371118 2.891593 6.008233 5.279071 6.704129 3.845008 1.395140 4.216699 2.421628 0.000000 2.735644 6.210043 3.627092 5.246532 5.949514 6.300145 7.373437 5.974562 4.833891 8.106107 7.508472 8.355790 5.495557 2.415992 6.499198 1.388559 2.800298 0.000000 2.733397 6.382567 3.707278 4.407053 4.563286 5.452379 6.813075 5.750606 4.285700 7.378536 6.578416 8.077530 4.976108 2.411190 5.176095 2.786671 1.396277 2.421836 0.000000 1.768668 6.858354 4.144585 5.307733 5.698667 6.270398 7.657289 6.416233 5.070583 8.305657 7.569210 8.798564 5.684233 2.770965 6.232798 2.398329 2.407453 1.393107 1.387529 0.000000 8.107293 2.012014 2.452267 3.392088 4.365872 5.386212 2.149855 1.093716 2.089404 3.489348 2.793934 2.593822 4.201270 3.694730 5.394183 4.523080 4.516505 5.827576 5.825629 6.366629 0.000000 6.678441 3.374797 2.075041 2.054308 2.482950 4.205251 2.828196 2.171443 1.089283 3.636449 2.594139 4.145514 3.345712 2.661564 3.739534 3.989681 2.707355 4.998764 4.051066 5.008217 2.453715 0.000000 10.938242 3.985725 5.591146 4.203013 4.230309 5.078253 2.161578 3.516042 4.288548 1.093847 2.734589 2.711992 4.742304 6.703102 4.740752 7.910330 6.909918 9.112618 8.263628 9.254077 4.289583 4.439794 0.000000 10.379457 2.715552 4.798282 3.532056 4.018346 4.186894 2.203609 2.858581 3.734997 1.094945 3.487446 2.765277 3.665997 6.008750 4.327018 7.057477 6.473819 8.325954 7.841779 8.656228 3.791212 4.306973 1.753258 0.000000 9.447286 3.392543 4.413873 2.591433 2.546754 3.386359 2.204109 2.895835 3.091635 1.090286 2.781014 3.479714 3.124276 5.371688 3.008269 6.623303 5.468537 7.743243 6.785611 7.798995 3.899877 3.346312 1.760536 1.774154 0.000000 8.866641 4.083113 4.111195 4.146838 4.373933 6.169634 2.190710 2.716413 3.131279 3.479245 1.095015 2.817016 5.352481 4.958358 5.607054 6.092739 5.119100 7.158072 6.353001 7.256650 2.538838 2.565633 3.765265 4.352978 3.772276 0.000000 8.651229 4.193292 4.134238 3.201727 2.970267 4.934697 2.197210 2.900541 2.812098 2.722964 1.092970 3.473814 4.427158 4.860244 4.140575 6.192839 4.708242 7.185179 5.956249 7.069990 3.336564 2.205419 3.015781 3.761771 2.541311 1.775334 0.000000 10.228741 4.637025 5.327147 4.624542 4.562292 6.259425 2.167169 3.481297 4.075867 2.795999 1.093692 2.670060 5.698693 6.261657 5.597558 7.496188 6.313256 8.591078 7.584776 8.615946 3.714782 3.658649 2.568656 3.787492 3.184788 1.767120 1.762442 0.000000 11.437258 3.958946 5.788927 5.380039 5.798835 6.814428 2.175573 3.457006 4.769822 2.713178 2.758519 1.093795 6.066716 7.039129 6.612666 8.054748 7.530636 9.344721 8.901737 9.708057 3.623910 4.879252 2.460491 3.054493 3.723646 3.208521 3.724850 2.468394 0.000000 10.853772 2.634443 4.970419 4.889516 5.680411 6.240678 2.192033 2.725453 4.245382 2.783647 3.473405 1.092839 5.304582 6.328545 6.382093 7.153257 7.095506 8.516470 8.472769 9.088909 2.902515 4.718764 3.105542 2.596618 3.801461 3.806144 4.343155 3.703033 1.769232 0.000000 10.387433 3.356428 4.810369 5.135974 5.817615 6.920927 2.188405 2.739664 4.113063 3.471276 2.734394 1.094724 5.917460 6.042159 6.804704 6.891020 6.708932 8.178988 8.030486 8.670474 2.382017 4.227544 3.708098 3.794166 4.346466 2.601113 3.782315 2.957470 1.770169 1.770439 0.000000 9.129111 0.965005 3.399061 2.942342 4.023238 3.880591 2.563689 1.974074 2.849951 2.531552 3.999597 3.115155 2.856613 4.685830 4.409517 5.487645 5.493423 6.817433 6.825963 7.384324 2.810124 3.783226 3.519217 1.991128 2.901822 4.491547 4.289762 4.702920 3.941737 2.683699 3.771375 0.000000 7.399699 2.772676 2.901756 2.134508 3.240661 2.155079 4.356904 3.343669 2.867079 4.150249 5.334503 5.408890 1.077892 3.588538 3.162810 4.271866 4.229952 5.352971 5.321455 5.791955 4.152720 3.854294 5.208802 3.857318 3.783541 5.767636 5.116650 6.233304 6.237847 5.188107 5.937183 2.555717 0.000000 8.114711 5.806752 5.354047 3.135420 2.100724 2.155686 5.469909 5.421167 4.486301 4.691406 5.552374 6.941477 3.146797 5.494955 1.079372 6.671081 4.933576 7.283480 5.735287 6.860593 6.367039 4.577128 5.229067 5.041624 3.612992 6.294842 4.680977 6.106404 7.292914 7.230582 7.638151 5.384782 4.175982 0.000000 4.888378 4.555090 2.520297 4.609199 5.701635 5.862438 6.159871 4.626328 3.936644 6.974245 6.641265 6.888432 4.747473 2.144896 6.306658 1.083534 3.396261 2.152887 3.870092 3.387733 4.388284 4.447826 8.015853 7.014494 6.853964 6.313066 6.591645 7.720427 7.949958 6.862851 6.696227 5.264195 4.289979 7.282367 0.000000 4.868886 5.003429 2.764996 2.668101 2.620947 4.110057 4.930742 4.141220 2.630612 5.396777 4.615122 6.317911 3.623511 2.170458 3.543185 3.412946 1.080855 3.880823 2.135542 3.377198 4.431341 2.200117 6.213293 5.984573 4.763711 4.580976 3.894127 5.587290 7.034932 6.810780 6.414864 5.325507 4.250997 4.174655 4.303281 0.000000 2.876851 6.914486 4.485307 6.215139 6.981791 7.172043 8.259756 6.806624 5.777753 9.020947 8.462957 9.146947 6.353685 3.398566 7.476517 2.148265 3.883046 1.082750 3.402812 2.156390 6.589997 6.002392 10.045271 9.172824 8.705892 8.070958 8.199630 9.547625 10.168194 9.237899 8.921348 7.549823 6.084783 8.267255 2.485877 4.963530 0.000000 2.874760 7.186500 4.599333 4.922089 4.781593 5.807161 7.355388 6.454267 4.949724 7.833239 6.954474 8.691293 5.539717 3.391947 5.334410 3.869489 2.149347 3.403507 1.082825 2.151043 6.586515 4.561079 8.643047 8.379647 7.146737 6.770376 6.210176 7.890707 9.435762 9.165305 8.678300 7.561758 6.033122 5.705047 4.952901 2.449204 4.298007 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6162720 0.1561844 0.1425533 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= 1.06D-06 NBF= 556 NBsUse= 555 1.00D-06 EigRej= 5.41D-07 NBFU= 555 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 571 570 570 570 571 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1319.53768031745 -1319.53768032 1 1.314781838913e+03 -6.530407539392e+03 2.178043564458e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3680501760 LenX= 3679822563 LenY= 3679490211 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 4.8759 254.28 0.0351 0.000 77 80 0.13367 77 81 0.20898 78 79 0.65500 -1319.35849467 2 Singlet-A 5.2668 235.41 0.0069 0.000 78 80 0.62417 78 81 -0.31604 3 Singlet-A 5.5212 224.56 0.2580 0.000 77 79 -0.23513 78 80 0.30260 78 81 0.57837 4 Singlet-A 5.6663 218.81 0.0016 0.000 78 82 0.44937 78 83 0.47458 78 84 0.22755 5 Singlet-A 5.9009 210.11 0.0030 0.000 78 82 -0.38858 78 83 0.50096 78 84 -0.28616 6 Singlet-A 6.1676 201.02 0.0260 0.000 74 79 -0.13622 74 80 0.37399 74 81 -0.19953 75 80 -0.11931 76 79 -0.34879 76 80 0.11882 77 79 0.23644 77 80 -0.20747 77 81 0.17227 7 Singlet-A 6.1895 200.31 0.0055 0.000 78 82 -0.35322 78 84 0.57355 78 88 -0.15161 8 Singlet-A 6.2257 199.15 0.0648 0.000 74 79 -0.13800 74 80 0.36919 74 81 -0.19885 76 79 0.48574 77 79 -0.20201 9 Singlet-A 6.2669 197.84 0.0464 0.000 74 80 0.18006 76 79 -0.27267 77 79 -0.20098 77 80 0.51063 77 81 -0.24475 10 Singlet-A 6.4179 193.19 0.1163 0.000 75 79 0.45498 75 80 -0.15309 76 80 0.33046 77 81 -0.28837 78 85 0.13169 PT40208.300S Tue Sep 14 12:42:39 2021 GINC-BRAOJOS PAULAPLA 14-Sep-2021 0 Electronic spectrum triadimenol_RR CONF7 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1319.5376803 RMSD=4.357e-09 PG=C01 [X(C14H18Cl1N3O2)] 0 -5.7392951786 -0.0884076973 0.3293703318 0 2.6016417276 -1.1395015244 -1.5688017835 0 0.0270071359 -1.0314863876 -0.5762257329 0 1.1259222294 0.9932041198 -0.0989459274 0 1.161046482 1.9118892 0.9049905447 0 1.2022993335 2.9331531366 -1.1080929511 0 3.6034428954 -0.9334680817 0.7022426499 0 2.3445657872 -1.2227615059 -0.1676685681 0 1.0621860383 -0.4399779014 0.1895461519 0 4.2582623069 0.4230861462 0.3780934357 0 3.2353615716 -0.9785648184 2.1961836523 0 4.6187111894 -2.0552319471 0.4060321356 0 1.1444926251 1.6226654266 -1.2911168935 0 -1.2915132726 -0.7484485217 -0.2949979919 0 1.2126201517 3.0564245155 0.2489579642 0 -2.2162634806 -1.3645922871 -1.1424733408 0 -1.7288504312 0.0756669658 0.7422986738 0 -3.5778034889 -1.1678988803 -0.9537505962 0 -3.0979108845 0.2735614157 0.9323000503 0 -4.0065009255 -0.3468489157 0.0868470298 0 2.0638784602 -2.2648048239 0.0100275081 0 0.8599114995 -0.527566056 1.2562942656 0 5.1613142959 0.5381905877 0.9845162152 0 4.5758214745 0.4928089673 -0.6674683826 0 3.6061590986 1.2682586829 0.5998340117 0 2.6809632935 -1.8897648603 2.4440055476 0 2.6358080231 -0.1158111098 2.4974724118 0 4.1474183386 -0.9701469491 2.7997097278 0 5.5358601113 -1.893621325 0.9797113828 0 4.8837782362 -2.0854462566 -0.6537429684 0 4.2153127107 -3.0345060269 0.6830040623 0 3.1444604882 -0.3636260124 -1.7548114514 0 1.1015548904 1.0963888117 -2.2308191615 0 1.2536214054 4.0056383151 0.7611646733 0 -1.8560339085 -1.9978955248 -1.9444753843 0 -1.0375720841 0.5759507666 1.4056981268 0 -4.29408423 -1.6468752357 -1.6093969912 0 -3.4408532177 0.9136920469 1.7355024007 Gaussian 16 14-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/CONF7/ #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 CONF7 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 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 1718.0925148527 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 -0.0452845334 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 8.618531 0.000000 5.912677 2.761452 0.000000 6.963085 2.981050 2.352612 0.000000 7.207443 4.184011 3.484753 1.361288 0.000000 7.705963 4.330927 4.169240 2.188062 2.257695 0.000000 9.388286 2.490722 3.799340 3.239148 3.755325 4.898323 0.000000 8.178179 1.426953 2.361056 2.529885 3.518146 4.411439 1.557308 0.000000 6.811997 2.439476 1.416998 1.463318 2.460267 3.616837 2.639011 1.544296 0.000000 10.010752 2.996076 4.574935 3.219341 3.476622 4.224701 1.540812 2.582422 3.315921 0.000000 9.209877 3.821337 4.240589 3.688526 3.784797 5.509367 1.539278 2.537902 3.006553 2.513246 0.000000 10.543366 2.967676 4.805896 4.663426 5.286062 6.232851 1.541708 2.488750 3.912133 2.504549 2.505496 0.000000 7.276007 3.135276 2.967215 1.348272 2.215133 1.324469 4.068628 3.286148 2.540401 3.731061 4.826945 5.336426 0.000000 4.539631 4.114870 1.377569 2.985931 3.812141 4.520444 4.998932 3.669095 2.422775 5.711878 5.172189 6.093429 3.542395 0.000000 7.630568 4.779061 4.335622 2.094142 1.320227 1.362677 4.673408 4.445932 3.500141 4.028285 4.915721 6.144523 2.105264 4.587334 0.000000 4.025757 4.841966 2.337490 4.221180 5.131633 5.491664 6.120280 4.665997 3.657515 6.886756 6.404363 7.042140 4.498943 1.397502 5.765303 0.000000 4.034984 5.056776 2.459132 3.114369 3.427781 4.492306 5.427090 4.371118 2.891593 6.008233 5.279071 6.704129 3.845008 1.395140 4.216699 2.421628 0.000000 2.735644 6.210043 3.627092 5.246532 5.949514 6.300145 7.373437 5.974562 4.833891 8.106107 7.508472 8.355790 5.495557 2.415992 6.499198 1.388559 2.800298 0.000000 2.733397 6.382567 3.707278 4.407053 4.563286 5.452379 6.813075 5.750606 4.285700 7.378536 6.578416 8.077530 4.976108 2.411190 5.176095 2.786671 1.396277 2.421836 0.000000 1.768668 6.858354 4.144585 5.307733 5.698667 6.270398 7.657289 6.416233 5.070583 8.305657 7.569210 8.798564 5.684233 2.770965 6.232798 2.398329 2.407453 1.393107 1.387529 0.000000 8.107293 2.012014 2.452267 3.392088 4.365872 5.386212 2.149855 1.093716 2.089404 3.489348 2.793934 2.593822 4.201270 3.694730 5.394183 4.523080 4.516505 5.827576 5.825629 6.366629 0.000000 6.678441 3.374797 2.075041 2.054308 2.482950 4.205251 2.828196 2.171443 1.089283 3.636449 2.594139 4.145514 3.345712 2.661564 3.739534 3.989681 2.707355 4.998764 4.051066 5.008217 2.453715 0.000000 10.938242 3.985725 5.591146 4.203013 4.230309 5.078253 2.161578 3.516042 4.288548 1.093847 2.734589 2.711992 4.742304 6.703102 4.740752 7.910330 6.909918 9.112618 8.263628 9.254077 4.289583 4.439794 0.000000 10.379457 2.715552 4.798282 3.532056 4.018346 4.186894 2.203609 2.858581 3.734997 1.094945 3.487446 2.765277 3.665997 6.008750 4.327018 7.057477 6.473819 8.325954 7.841779 8.656228 3.791212 4.306973 1.753258 0.000000 9.447286 3.392543 4.413873 2.591433 2.546754 3.386359 2.204109 2.895835 3.091635 1.090286 2.781014 3.479714 3.124276 5.371688 3.008269 6.623303 5.468537 7.743243 6.785611 7.798995 3.899877 3.346312 1.760536 1.774154 0.000000 8.866641 4.083113 4.111195 4.146838 4.373933 6.169634 2.190710 2.716413 3.131279 3.479245 1.095015 2.817016 5.352481 4.958358 5.607054 6.092739 5.119100 7.158072 6.353001 7.256650 2.538838 2.565633 3.765265 4.352978 3.772276 0.000000 8.651229 4.193292 4.134238 3.201727 2.970267 4.934697 2.197210 2.900541 2.812098 2.722964 1.092970 3.473814 4.427158 4.860244 4.140575 6.192839 4.708242 7.185179 5.956249 7.069990 3.336564 2.205419 3.015781 3.761771 2.541311 1.775334 0.000000 10.228741 4.637025 5.327147 4.624542 4.562292 6.259425 2.167169 3.481297 4.075867 2.795999 1.093692 2.670060 5.698693 6.261657 5.597558 7.496188 6.313256 8.591078 7.584776 8.615946 3.714782 3.658649 2.568656 3.787492 3.184788 1.767120 1.762442 0.000000 11.437258 3.958946 5.788927 5.380039 5.798835 6.814428 2.175573 3.457006 4.769822 2.713178 2.758519 1.093795 6.066716 7.039129 6.612666 8.054748 7.530636 9.344721 8.901737 9.708057 3.623910 4.879252 2.460491 3.054493 3.723646 3.208521 3.724850 2.468394 0.000000 10.853772 2.634443 4.970419 4.889516 5.680411 6.240678 2.192033 2.725453 4.245382 2.783647 3.473405 1.092839 5.304582 6.328545 6.382093 7.153257 7.095506 8.516470 8.472769 9.088909 2.902515 4.718764 3.105542 2.596618 3.801461 3.806144 4.343155 3.703033 1.769232 0.000000 10.387433 3.356428 4.810369 5.135974 5.817615 6.920927 2.188405 2.739664 4.113063 3.471276 2.734394 1.094724 5.917460 6.042159 6.804704 6.891020 6.708932 8.178988 8.030486 8.670474 2.382017 4.227544 3.708098 3.794166 4.346466 2.601113 3.782315 2.957470 1.770169 1.770439 0.000000 9.129111 0.965005 3.399061 2.942342 4.023238 3.880591 2.563689 1.974074 2.849951 2.531552 3.999597 3.115155 2.856613 4.685830 4.409517 5.487645 5.493423 6.817433 6.825963 7.384324 2.810124 3.783226 3.519217 1.991128 2.901822 4.491547 4.289762 4.702920 3.941737 2.683699 3.771375 0.000000 7.399699 2.772676 2.901756 2.134508 3.240661 2.155079 4.356904 3.343669 2.867079 4.150249 5.334503 5.408890 1.077892 3.588538 3.162810 4.271866 4.229952 5.352971 5.321455 5.791955 4.152720 3.854294 5.208802 3.857318 3.783541 5.767636 5.116650 6.233304 6.237847 5.188107 5.937183 2.555717 0.000000 8.114711 5.806752 5.354047 3.135420 2.100724 2.155686 5.469909 5.421167 4.486301 4.691406 5.552374 6.941477 3.146797 5.494955 1.079372 6.671081 4.933576 7.283480 5.735287 6.860593 6.367039 4.577128 5.229067 5.041624 3.612992 6.294842 4.680977 6.106404 7.292914 7.230582 7.638151 5.384782 4.175982 0.000000 4.888378 4.555090 2.520297 4.609199 5.701635 5.862438 6.159871 4.626328 3.936644 6.974245 6.641265 6.888432 4.747473 2.144896 6.306658 1.083534 3.396261 2.152887 3.870092 3.387733 4.388284 4.447826 8.015853 7.014494 6.853964 6.313066 6.591645 7.720427 7.949958 6.862851 6.696227 5.264195 4.289979 7.282367 0.000000 4.868886 5.003429 2.764996 2.668101 2.620947 4.110057 4.930742 4.141220 2.630612 5.396777 4.615122 6.317911 3.623511 2.170458 3.543185 3.412946 1.080855 3.880823 2.135542 3.377198 4.431341 2.200117 6.213293 5.984573 4.763711 4.580976 3.894127 5.587290 7.034932 6.810780 6.414864 5.325507 4.250997 4.174655 4.303281 0.000000 2.876851 6.914486 4.485307 6.215139 6.981791 7.172043 8.259756 6.806624 5.777753 9.020947 8.462957 9.146947 6.353685 3.398566 7.476517 2.148265 3.883046 1.082750 3.402812 2.156390 6.589997 6.002392 10.045271 9.172824 8.705892 8.070958 8.199630 9.547625 10.168194 9.237899 8.921348 7.549823 6.084783 8.267255 2.485877 4.963530 0.000000 2.874760 7.186500 4.599333 4.922089 4.781593 5.807161 7.355388 6.454267 4.949724 7.833239 6.954474 8.691293 5.539717 3.391947 5.334410 3.869489 2.149347 3.403507 1.082825 2.151043 6.586515 4.561079 8.643047 8.379647 7.146737 6.770376 6.210176 7.890707 9.435762 9.165305 8.678300 7.561758 6.033122 5.705047 4.952901 2.449204 4.298007 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6162720 0.1561844 0.1425533 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= 1.10D-06 NBF= 950 NBsUse= 947 1.00D-06 EigRej= 8.67D-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 1054 1054 1054 1054 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1319.54279291812 -1319.59993066194 -0.057137743814 -1319.59990123335 0.000029428589 -1319.60024391612 -0.000342682772 -1319.60028214250 -0.000038226379 -1319.60028588164 -0.000003739137 -1319.60028631914 -0.000000437502 -1319.60028635526 -0.000000036128 -1319.60028636012 -0.000000004853 -1319.60028636055 -0.000000000431 -1319.60028636047 0.000000000078 -1319.60028636038 0.000000000088 -1319.60028636 12 1.314503812229e+03 -6.530520735570e+03 2.178372181277e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3680501760 LenX= 3678184975 LenY= 3677039005 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. PT32070.800S Tue Sep 14 13:16:13 2021 GINC-BRAOJOS PAULAPLA 14-Sep-2021 0 Single Point triadimenol_RRCONF7 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1319.6002864 RMSD=4.612e-09 Dipole=1.5845398,-0.8003623,0.697092 Quadrupole=-1.096245,-2.4338628,3.5301078,0.0010424,3.9113535,3.2589675 PG=C01 [X(C14H18Cl1N3O2)] 0 -5.7392951786 -0.0884076973 0.3293703318 0 2.6016417276 -1.1395015244 -1.5688017835 0 0.0270071359 -1.0314863876 -0.5762257329 0 1.1259222294 0.9932041198 -0.0989459274 0 1.161046482 1.9118892 0.9049905447 0 1.2022993335 2.9331531366 -1.1080929511 0 3.6034428954 -0.9334680817 0.7022426499 0 2.3445657872 -1.2227615059 -0.1676685681 0 1.0621860383 -0.4399779014 0.1895461519 0 4.2582623069 0.4230861462 0.3780934357 0 3.2353615716 -0.9785648184 2.1961836523 0 4.6187111894 -2.0552319471 0.4060321356 0 1.1444926251 1.6226654266 -1.2911168935 0 -1.2915132726 -0.7484485217 -0.2949979919 0 1.2126201517 3.0564245155 0.2489579642 0 -2.2162634806 -1.3645922871 -1.1424733408 0 -1.7288504312 0.0756669658 0.7422986738 0 -3.5778034889 -1.1678988803 -0.9537505962 0 -3.0979108845 0.2735614157 0.9323000503 0 -4.0065009255 -0.3468489157 0.0868470298 0 2.0638784602 -2.2648048239 0.0100275081 0 0.8599114995 -0.527566056 1.2562942656 0 5.1613142959 0.5381905877 0.9845162152 0 4.5758214745 0.4928089673 -0.6674683826 0 3.6061590986 1.2682586829 0.5998340117 0 2.6809632935 -1.8897648603 2.4440055476 0 2.6358080231 -0.1158111098 2.4974724118 0 4.1474183386 -0.9701469491 2.7997097278 0 5.5358601113 -1.893621325 0.9797113828 0 4.8837782362 -2.0854462566 -0.6537429684 0 4.2153127107 -3.0345060269 0.6830040623 0 3.1444604882 -0.3636260124 -1.7548114514 0 1.1015548904 1.0963888117 -2.2308191615 0 1.2536214054 4.0056383151 0.7611646733 0 -1.8560339085 -1.9978955248 -1.9444753843 0 -1.0375720841 0.5759507666 1.4056981268 0 -4.29408423 -1.6468752357 -1.6093969912 0 -3.4408532177 0.9136920469 1.7355024007