Gaussian 16 GINC-DEPAZ06 PAULAPLA Optimization pefurazoate CONF342 octanol EM64L-G16RevC.01 11-Jan-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 48 48 92 92 688 (5D, 7F) 6-311+G(d,p) 138 138 C1[X(C18H23N3O4)] C1[X(C18H23N3O4)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 322.2102999999998 0 1 AuxInfo=1/0/N:25,13,24,9,18,16,21,17,23,19,15,22,10,20,14,8,11,12,7,6,5,3,4,2,1/CRV:1.3,3.3,7.3,8.3,9.3,10.3,12.3,14.3,15.3,17.3,18.3,19.2,22.1,23.1/rA:48OOO1O1NNN2CCCC3C3CC3CCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s8;s5;s1s3s8;s4s5s6;s9;s2s10;s1;s15;s14;s16;s6;s6s7;s17;s2s21;s7s19;s18;s24;s8;s9;s9;s10;s10;s13;s13;s13;s15;s15;s16;s16;s17;s18;s18;s19;s20;s21;s22;s23;s24;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-3048759/Gau-12853.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-3048759/" chk=/home/paulapla/almacen/ADAMA/censo_results/pefurazoate/octanol/CONF342/opt- #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=25,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=25,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=25/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization pefurazoate CONF342 octanol 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 2 2 3 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 13 13 13 14 15 15 15 16 16 16 17 17 18 18 18 19 19 20 21 21 22 23 24 24 25 25 11 15 14 22 11 12 8 10 12 12 19 20 20 23 9 11 26 13 27 28 14 29 30 31 32 33 17 16 34 35 18 36 37 21 38 24 39 40 23 41 42 22 43 44 45 25 46 47 48 1.3176 1.4352 1.35 1.3484 1.205 1.2128 1.4579 1.4639 1.3433 1.4181 1.3775 1.3618 1.2985 1.3698 1.5264 1.5249 1.0961 1.5204 1.091 1.0905 1.4824 1.0897 1.0874 1.0903 1.092 1.0908 1.3546 1.5133 1.0905 1.0902 1.5277 1.0919 1.0942 1.4276 1.0786 1.495 1.0954 1.0929 1.3587 1.077 1.0789 1.3523 1.0778 1.0784 1.0786 1.3277 1.0874 1.0829 1.0843 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 11 14 8 8 10 12 12 19 20 5 5 5 9 9 11 8 8 8 13 13 27 5 5 5 14 14 29 1 1 3 4 4 5 9 9 9 31 31 32 2 2 10 1 1 1 16 16 34 15 15 15 18 18 36 14 14 21 16 16 16 24 24 39 6 6 23 6 6 7 17 17 22 2 2 21 7 7 19 18 18 25 24 24 47 1 2 5 5 5 6 6 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 15 22 10 12 12 19 20 20 23 9 11 26 11 26 26 13 27 28 27 28 28 14 29 30 29 30 30 3 8 8 5 6 6 31 32 33 32 33 33 10 17 17 16 34 35 34 35 35 18 36 37 36 37 37 21 38 38 24 39 40 39 40 40 23 41 41 7 42 42 22 43 43 21 44 44 19 45 45 25 46 46 47 48 48 120.1652 107.5057 116.631 116.5192 125.2286 129.1204 123.6547 106.9197 105.7986 112.8996 112.607 106.0159 112.6605 107.3222 104.598 112.4413 110.5043 107.8576 110.2042 109.0731 106.548 112.4559 108.2333 110.4542 109.0556 110.3862 106.0159 125.2351 111.754 122.8468 123.9759 119.1353 116.8889 110.255 111.7119 112.4094 107.2509 106.9945 107.9687 117.2453 109.9807 132.7694 110.6583 105.915 110.6117 110.3004 111.1789 108.0121 114.2349 109.7679 106.5808 109.4331 109.926 106.5965 106.248 126.2588 127.4932 111.3578 109.2217 110.2005 109.468 109.3143 107.1831 105.1331 123.0418 131.7667 111.5616 122.057 126.3686 105.8651 127.6443 126.4873 110.3991 116.6718 132.9277 110.5711 121.9483 127.4785 125.0459 116.1072 118.8401 121.5704 121.855 116.5742 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 15 15 11 11 11 22 22 14 14 10 10 10 12 12 12 8 8 8 12 12 12 8 8 10 10 19 19 20 20 12 12 20 20 12 12 19 19 23 23 20 20 5 5 5 11 11 11 26 26 26 5 5 9 9 26 26 8 8 8 27 27 27 28 28 28 5 5 29 29 30 30 2 2 10 10 1 1 1 34 34 34 35 35 35 15 15 15 36 36 36 37 37 37 14 14 38 38 16 16 39 39 40 40 6 6 41 41 17 17 43 43 18 18 46 46 1 1 1 1 1 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 19 19 19 19 21 21 21 21 24 24 24 24 11 11 15 15 15 14 14 22 22 8 8 8 8 8 8 10 10 10 10 10 10 12 12 12 12 12 12 12 12 19 19 19 19 20 20 20 20 20 20 23 23 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 17 17 17 17 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 21 21 21 21 24 24 24 24 24 24 23 23 23 23 22 22 22 22 25 25 25 25 3 8 16 34 35 10 17 21 44 9 11 26 9 11 26 14 29 30 14 29 30 4 6 4 6 4 5 4 5 23 41 23 41 7 42 7 42 6 42 19 45 13 27 28 13 27 28 13 27 28 1 3 1 3 1 3 31 32 33 31 32 33 31 32 33 2 17 2 17 2 17 21 38 21 38 18 36 37 18 36 37 18 36 37 24 39 40 24 39 40 24 39 40 22 43 22 43 25 46 25 46 25 46 7 45 7 45 2 44 2 44 47 48 47 48 2.7103 178.1481 -111.7535 128.7039 11.9104 -178.9953 0.3178 -0.389 179.9898 116.625 -114.4035 -0.6023 -77.1121 51.8595 165.6607 71.339 -49.1986 -164.8507 -93.5838 145.8786 30.2266 -3.5474 176.4299 161.3904 -18.6323 126.8888 -53.0896 -45.9114 134.1101 -174.4057 3.1093 -0.6659 176.8491 175.4217 -5.7977 1.2549 -179.9645 -1.2787 -179.9953 0.8349 -178.6696 -56.4299 67.1702 -176.7285 174.6261 -61.7737 54.3275 60.0243 -176.3755 -60.2743 34.772 -149.6632 163.8674 -20.5679 -79.8914 95.6733 -177.1073 -57.9518 63.6072 59.1255 178.281 -60.16 -57.5133 61.6422 -176.7988 72.0518 -107.0688 -167.8854 12.994 -51.7964 129.083 -0.131 179.8485 179.037 -0.9834 60.5407 -62.7911 -177.859 177.4086 54.0768 -60.9911 -62.796 173.8722 58.8043 176.5198 55.5005 -61.9937 -59.9677 179.013 61.5188 56.7803 -64.239 178.2667 -0.1037 -179.4739 179.9171 0.5468 118.0471 -60.9917 -121.0778 59.8834 -3.9539 177.0073 -0.0856 179.3846 -177.2925 2.1777 0.3037 179.8414 179.6834 -0.7789 -179.1866 1.0636 -0.1719 -179.9218 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 713 A 688 A 1084 713 2377.7138175255 48 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= 688 RedAO= T EigKep= 1.53D-06 NBF= 688 NBsUse= 688 1.00D-06 EigRej= -1.00D+00 NBFU= 688 Berny optimization. local minimum Step number 26 out of a maximum of 258 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00172 0.00276 0.00363 0.00409 0.00455 0.00485 0.00545 0.00841 0.01010 0.01176 0.01472 0.01771 0.01822 0.01932 0.02027 0.02114 0.02294 0.02363 0.02432 0.02472 0.02504 0.02621 0.02794 0.02911 0.03049 0.03071 0.03313 0.03564 0.03687 0.04002 0.04095 0.04431 0.04791 0.04863 0.04965 0.05099 0.05280 0.05442 0.05515 0.05524 0.05668 0.05769 0.06218 0.06535 0.06718 0.08316 0.08350 0.08531 0.09347 0.10127 0.11512 0.12193 0.12333 0.12855 0.13473 0.14230 0.15442 0.15936 0.15957 0.15994 0.15996 0.16000 0.16001 0.16001 0.16003 0.16019 0.16024 0.16071 0.19741 0.20869 0.21552 0.21686 0.21951 0.22066 0.22283 0.22402 0.23317 0.23377 0.23740 0.24104 0.24281 0.24770 0.24858 0.25265 0.26880 0.26986 0.28864 0.29354 0.30131 0.30337 0.31032 0.32026 0.33042 0.33773 0.34179 0.34332 0.34369 0.34489 0.34525 0.34589 0.34704 0.34710 0.34758 0.34785 0.34816 0.34844 0.34901 0.35018 0.35113 0.35343 0.35649 0.35837 0.36134 0.36167 0.36181 0.36212 0.36372 0.36992 0.37286 0.38533 0.39547 0.41947 0.44163 0.45797 0.47006 0.47730 0.48823 0.50541 0.53050 0.54473 0.56342 0.59357 0.60578 0.61781 0.65045 0.84053 0.98639 1.01887 -7.96658571e-10 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 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 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 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 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 2.51587 2.76003 2.59188 2.58480 2.29211 2.31301 2.78576 2.80123 2.55224 2.70742 2.62767 2.59379 2.47720 2.61798 2.89771 2.89575 2.06803 2.88883 2.06483 2.06353 2.81014 2.06085 2.05280 2.06607 2.06914 2.06666 2.57110 2.86980 2.06075 2.05948 2.90587 2.06659 2.07142 2.71257 2.03954 2.83717 2.07400 2.06788 2.57840 2.03483 2.03834 2.56560 2.03859 2.03724 2.03936 2.51828 2.05990 2.05185 2.05417 2.08491 1.86967 2.03981 2.04317 2.18940 2.24288 2.16663 1.86567 1.84586 1.95998 1.97300 1.84745 1.96595 1.89039 1.81505 1.96192 1.90583 1.87650 1.93080 1.92057 1.86493 1.96753 1.88811 1.91040 1.90601 1.90774 1.88209 2.18441 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2.06085 2.05280 2.06607 2.06914 2.06666 2.57110 2.86980 2.06075 2.05948 2.90587 2.06659 2.07142 2.71257 2.03954 2.83717 2.07400 2.06788 2.57841 2.03483 2.03834 2.56560 2.03859 2.03724 2.03936 2.51828 2.05990 2.05185 2.05417 2.08492 1.86967 2.03981 2.04317 2.18939 2.24286 2.16665 1.86568 1.84586 1.95999 1.97300 1.84746 1.96594 1.89038 1.81505 1.96192 1.90583 1.87650 1.93080 1.92057 1.86493 1.96754 1.88811 1.91040 1.90601 1.90774 1.88208 2.18441 1.94896 2.14708 2.16666 2.07850 2.03789 1.92545 1.94313 1.94937 1.88046 1.87655 1.88613 2.03777 1.91543 2.32998 1.91256 1.83087 1.90595 1.94360 1.95762 1.90875 1.97978 1.90417 1.87185 1.91253 1.92041 1.87171 1.86115 2.19713 2.22490 1.95661 1.89684 1.91569 1.91026 1.91271 1.86962 1.83849 2.12915 2.31505 1.94565 2.12123 2.21617 1.85362 2.22510 2.20435 1.92489 2.02448 2.33381 1.92879 2.12412 2.23023 2.18362 2.02109 2.07837 2.12368 2.12065 2.03885 0.00685 3.07072 -1.91022 2.28469 0.24042 -3.13585 0.00314 -0.00482 3.13931 2.03080 -2.00441 -0.02866 -1.25954 0.98843 2.96419 1.16767 -0.94181 -2.98827 -1.81122 2.36249 0.31603 -0.15980 2.96394 2.81881 -0.34064 2.23476 -0.88993 -0.75303 2.40547 -3.02218 0.08964 -0.01349 3.09833 3.03946 -0.11866 0.02349 -3.13463 -0.02294 3.13628 0.01397 -3.11869 -1.02607 1.12357 3.14083 3.00546 -1.12809 0.88917 1.00779 -3.12576 -1.10850 0.60951 -2.60785 2.85442 -0.36295 -1.38586 1.67996 -3.12763 -1.04073 1.06952 1.01997 3.10687 -1.06607 -1.03676 1.05014 -3.12279 1.31053 -1.82769 -2.87342 0.27154 -0.81822 2.32675 -0.00041 3.14159 3.13798 -0.00321 1.08429 -1.05292 -3.07482 3.10200 0.96478 -1.05711 -1.03552 3.11045 1.08855 3.13564 1.02183 -1.01762 -1.01497 -3.12878 1.11496 1.03892 -1.07489 -3.11434 -0.00249 -3.12832 3.13869 0.01287 2.07899 -1.04653 -2.09814 1.05952 -0.05264 3.10501 0.00004 3.13202 -3.10722 0.02475 0.00452 -3.14023 3.13059 -0.01417 -3.13324 0.01329 -0.00820 3.13834 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000005 0.000001 0.000548 0.000137 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.096204e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 2 2 3 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 13 13 13 14 15 15 15 16 16 16 17 17 18 18 18 19 19 20 21 21 22 23 24 24 25 25 11 15 14 22 11 12 8 10 12 12 19 20 20 23 9 11 26 13 27 28 14 29 30 31 32 33 17 16 34 35 18 36 37 21 38 24 39 40 23 41 42 22 43 44 45 25 46 47 48 1.3313 1.4605 1.3716 1.3678 1.2129 1.224 1.4742 1.4823 1.3506 1.4327 1.3905 1.3726 1.3109 1.3854 1.5334 1.5324 1.0944 1.5287 1.0927 1.092 1.4871 1.0906 1.0863 1.0933 1.0949 1.0936 1.3606 1.5186 1.0905 1.0898 1.5377 1.0936 1.0961 1.4354 1.0793 1.5014 1.0975 1.0943 1.3644 1.0768 1.0786 1.3577 1.0788 1.0781 1.0792 1.3326 1.0901 1.0858 1.087 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 11 14 8 8 10 12 12 19 20 5 5 5 9 9 11 8 8 8 13 13 27 5 5 5 14 14 29 1 1 3 4 4 5 9 9 9 31 31 32 2 2 10 1 1 1 16 16 34 15 15 15 18 18 36 14 14 21 16 16 16 24 24 39 6 6 23 6 6 7 17 17 22 2 2 21 7 7 19 18 18 25 24 24 47 1 2 5 5 5 6 6 6 7 8 8 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109.59 107.1214 105.3381 121.991 132.6426 111.4777 121.5369 126.9776 106.2046 127.4889 126.2998 110.288 115.9938 133.718 110.5115 121.7031 127.7831 125.1118 115.8001 119.0819 121.6777 121.504 116.8177 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 15 15 11 11 11 22 22 14 14 10 10 10 12 12 12 8 8 8 12 12 12 8 8 10 10 19 19 20 20 12 12 20 20 12 12 19 19 23 23 20 20 5 5 5 11 11 11 26 26 26 5 5 9 9 26 26 8 8 8 27 27 27 28 28 28 5 5 29 29 30 30 2 2 10 10 1 1 1 34 34 34 35 35 35 15 15 15 36 36 36 37 37 37 14 14 38 38 16 16 39 39 40 40 6 6 41 41 17 17 43 43 18 18 46 1 1 1 1 1 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 19 19 19 19 21 21 21 21 24 24 24 11 11 15 15 15 14 14 22 22 8 8 8 8 8 8 10 10 10 10 10 10 12 12 12 12 12 12 12 12 19 19 19 19 20 20 20 20 20 20 23 23 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 17 17 17 17 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 21 21 21 21 24 24 24 24 24 24 23 23 23 23 22 22 22 22 25 25 25 3 8 16 34 35 10 17 21 44 9 11 26 9 11 26 14 29 30 14 29 30 4 6 4 6 4 5 4 5 23 41 23 41 7 42 7 42 6 42 19 45 13 27 28 13 27 28 13 27 28 1 3 1 3 1 3 31 32 33 31 32 33 31 32 33 2 17 2 17 2 17 21 38 21 38 18 36 37 18 36 37 18 36 37 24 39 40 24 39 40 24 39 40 22 43 22 43 25 46 25 46 25 46 7 45 7 45 2 44 2 44 47 48 47 0.389 175.9356 -109.4387 130.9125 13.7841 -179.6706 0.1812 -0.2768 179.8679 116.3577 -114.8427 -1.6407 -72.1667 56.6329 169.8349 66.9063 -53.9578 -171.2117 -103.7694 135.3665 18.1126 -9.1562 169.8202 161.5035 -19.5201 128.0466 -50.9839 -43.1386 137.8309 -173.1557 5.1381 -0.773 177.5208 174.1472 -6.8004 1.3466 -179.601 -1.3161 179.6949 0.8025 -178.6867 -58.7911 64.374 179.9547 172.1984 -64.6365 50.9441 57.7402 -179.0947 -63.514 34.9198 -149.4223 163.543 -20.7991 -79.4062 96.2517 -179.1994 -59.6288 61.2792 58.4408 178.0113 -61.0807 -59.4011 60.1695 -178.9225 75.0858 -104.722 -164.6375 15.5547 -46.8825 133.3097 -0.0246 179.9997 179.793 -0.1826 62.1221 -60.3318 -176.1776 177.727 55.2732 -60.5727 -59.3348 178.2114 62.3655 179.6599 58.5478 -58.3042 -58.1519 -179.264 63.884 59.5269 -61.5852 -178.4371 -0.1418 -179.2399 179.8333 0.7352 119.1177 -59.9623 -120.2142 60.7058 -3.0159 177.904 0.0013 179.4515 -178.0313 1.4189 0.2588 -179.9212 179.3708 -0.8092 -179.5218 0.7614 -0.4695 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0588132275 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 322.2102999999998 AuxInfo=1/0/N:25,13,24,9,18,16,21,17,23,19,15,22,10,20,14,8,11,12,7,6,5,3,4,2,1/CRV:1.3,3.3,7.3,8.3,9.3,10.3,12.3,14.3,15.3,17.3,18.3,19.2,22.1,23.1/rA:48OOO1O1NNN2CCCC3C3CC3CCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s8;s5;s1s3s8;s4s5s6;s9;s2s10;s1;s15;s14;s16;s6;s6s7;s17;s2s21;s7s19;s18;s24;s8;s9;s9;s10;s10;s13;s13;s13;s15;s15;s16;s16;s17;s18;s18;s19;s20;s21;s22;s23;s24;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.126456 0.000000 2.240602 5.205291 0.000000 2.877650 4.280302 3.347127 0.000000 2.688332 3.056780 3.562307 2.257500 0.000000 4.041922 3.548164 5.235260 2.270797 2.353428 0.000000 5.759273 4.583838 7.203368 4.086162 4.491549 2.200128 0.000000 2.356053 3.881695 2.402257 2.689629 1.457902 3.679861 5.842924 0.000000 3.682512 5.329862 2.827183 3.171135 2.487439 4.361354 6.548778 1.526434 0.000000 3.441711 2.419214 4.683398 3.596155 1.463917 2.857844 4.640626 2.486333 3.559845 0.000000 1.317639 4.042020 1.205010 2.685511 2.481962 4.243310 6.230758 1.524934 2.539492 3.536676 0.000000 2.929538 3.451883 3.842087 1.212785 1.343335 1.418092 3.547406 2.383047 3.114376 2.493261 2.885599 0.000000 4.881098 5.809136 4.311528 4.141241 2.973603 4.673985 6.780343 2.532519 1.520442 3.595359 3.892608 3.749887 0.000000 3.113716 1.350047 4.811272 4.277931 2.449176 3.702921 5.180348 3.103992 4.484439 1.482414 3.645343 3.337252 4.781260 0.000000 1.435162 3.929681 2.746521 3.787441 4.086918 5.087486 6.506721 3.720117 4.911058 4.792737 2.386698 4.099375 6.219780 4.231926 0.000000 2.425346 4.109370 3.709593 5.159992 4.981771 6.168486 7.506900 4.562955 5.854671 5.337017 3.379591 5.260906 7.056641 4.408372 1.513331 0.000000 3.595513 2.215288 5.135832 5.371499 3.518419 5.044588 6.501164 3.723417 5.079302 2.599968 4.108135 4.545786 5.371182 1.354637 4.517993 4.261070 0.000000 2.984835 4.780374 3.588420 5.817411 5.273117 6.922626 8.517523 4.517912 5.666733 5.555538 3.467758 5.855479 6.801253 4.668199 2.553858 1.527741 4.183094 0.000000 5.237277 4.259023 6.324448 3.450330 3.069109 1.377531 2.242839 4.452446 4.913918 3.159663 5.324780 2.524612 4.797514 4.233458 6.378287 7.373285 5.558367 8.024130 0.000000 4.520679 3.833502 5.944241 2.893420 3.513037 1.361841 1.298529 4.760307 5.547366 3.923820 4.995937 2.450734 6.000018 4.412970 5.258921 6.336653 5.729231 7.338614 2.200941 0.000000 3.882264 2.217715 5.717114 5.982123 4.488717 5.651996 6.792418 4.738672 6.200717 3.696829 4.739391 5.267192 6.670890 2.226007 4.395122 3.804137 1.427555 3.963352 6.298094 6.036649 0.000000 3.595716 1.348445 5.720419 5.369779 4.220825 4.857112 5.719944 4.764439 6.273724 3.564528 4.665370 4.679721 6.833073 2.176265 4.024996 3.711918 2.218594 4.361802 5.592206 4.996317 1.352313 0.000000 6.123945 4.807786 7.401879 4.333717 4.276241 2.172751 1.369816 5.687041 6.222313 4.255764 6.396649 3.564247 6.151188 5.084156 7.102125 8.077203 6.410262 8.898768 1.358687 2.128644 6.941360 6.053206 0.000000 4.373181 5.565000 5.051686 7.243046 6.535764 8.162981 9.638667 5.848228 7.012644 6.586715 4.926153 7.190904 8.036249 5.498987 3.864287 2.496501 4.720952 1.494975 9.210377 8.523228 4.209320 4.820490 10.030898 0.000000 5.109038 5.738681 5.861246 7.947578 6.887442 8.622266 10.105962 6.252146 7.418600 6.681515 5.609836 7.716810 8.240586 5.517756 4.880348 3.546456 4.477858 2.505412 9.532661 9.070222 3.970667 4.886882 10.375047 1.327651 0.000000 2.721944 3.822721 2.896219 3.727456 2.051479 4.399920 6.505505 1.096053 2.127820 2.429956 2.090278 3.252459 2.742398 2.786562 4.039718 4.532252 3.048825 4.209547 5.037038 5.488191 4.198769 4.521167 6.274296 5.378475 5.579377 0.000000 3.920404 5.746379 2.944011 2.676142 2.813007 4.162893 6.260102 2.164957 1.091029 4.112358 2.809777 2.947298 2.155902 5.098078 5.027224 6.180134 5.856597 6.184188 4.778906 5.253185 6.878545 6.767094 6.012616 7.608968 8.153494 3.044395 0.000000 3.985978 5.990866 2.589185 3.973004 3.400050 5.382500 7.570061 2.130755 1.090511 4.383929 2.710815 4.069817 2.141164 5.105950 5.048793 5.871822 5.468905 5.449297 5.994450 6.514777 6.555276 6.778400 7.296593 6.753248 7.167665 2.424653 1.748514 0.000000 4.106484 3.309349 4.978400 4.324724 2.080530 3.736227 5.547987 2.655244 3.435250 1.089653 3.944974 3.287946 3.112314 2.107047 5.494401 5.936253 2.767754 5.890777 3.799523 4.907341 4.094601 4.277971 4.973888 6.854765 6.802179 2.288345 4.181776 4.164470 0.000000 4.249748 2.667043 5.586225 3.885328 2.106700 2.470272 3.923047 3.396622 4.298546 1.087435 4.433816 2.677384 4.142595 2.122063 5.536321 6.137951 3.322714 6.509082 2.390075 3.472465 4.258178 3.911105 3.369584 7.510940 7.593379 3.480456 4.693562 5.229833 1.738882 0.000000 5.782504 6.887827 4.890818 4.830533 3.989053 5.493274 7.540281 3.474559 2.155982 4.668110 4.686290 4.601666 1.090284 5.871492 7.057295 7.942024 6.432844 7.626355 5.537907 6.801622 7.738693 7.915474 6.862107 8.872016 9.095934 3.720129 2.488778 2.461234 4.157878 5.146685 0.000000 5.092383 5.756001 4.657704 4.884339 3.300012 5.232980 7.322817 2.790391 2.175455 3.533460 4.185328 4.345579 1.091987 4.569238 6.444829 7.067047 4.925390 6.641751 5.302429 6.566599 6.297878 6.658380 6.652911 7.740505 7.778198 2.550531 3.074052 2.509995 2.779417 4.173377 1.757072 0.000000 5.075772 5.534931 4.890123 3.919091 2.716582 3.979818 5.967929 2.843879 2.183110 3.216479 4.280254 3.335859 1.090761 4.593693 6.463410 7.364150 5.387917 7.295395 3.876408 5.331827 6.671562 6.683928 5.214283 8.537275 8.734751 3.175628 2.527453 3.067655 2.826939 3.496321 1.753185 1.765529 0.000000 2.026635 3.867703 3.562864 3.703519 4.336845 4.807295 5.912954 4.296695 5.496374 5.027172 3.103863 4.054885 6.761050 4.477065 1.090523 2.150475 4.956006 3.489680 6.145327 4.703185 4.687796 4.007810 6.683280 4.644682 5.650172 4.746006 5.470926 5.788033 5.879100 5.591782 7.613685 7.074843 6.852230 0.000000 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8.233480 1.076785 3.244137 6.583727 6.186317 2.238677 9.356205 9.490841 4.685738 4.345134 5.476712 3.131123 2.361195 4.555618 4.430662 2.882298 6.947120 7.461754 7.600282 8.829062 5.854433 8.695480 7.428305 0.000000 4.490197 4.320998 5.879998 2.837805 3.895258 2.143876 2.140770 5.004114 5.785120 4.481951 5.019266 2.756497 6.443941 4.945017 5.102891 6.261022 6.230101 7.330985 3.246735 1.078645 6.491895 5.434531 3.205418 8.539569 9.159462 5.790069 5.353637 6.668337 5.465009 4.082611 7.186394 7.094401 5.863712 4.457690 5.622839 6.043407 6.832511 7.058493 7.740920 7.046626 4.222158 0.000000 4.706518 3.276640 6.355908 7.123388 5.530483 7.000822 8.336058 5.577074 6.993012 4.745390 5.503255 6.459830 7.437111 3.289607 5.033008 4.102009 2.260329 4.046663 7.600102 7.539925 1.078777 2.177411 8.373424 3.782528 3.273604 4.884909 7.730321 7.222807 5.047310 5.311952 8.489154 6.960687 7.485555 5.412131 5.958560 3.238033 4.812621 2.748686 5.129234 3.711909 7.633392 7.494241 0.000000 4.178323 2.079830 6.374392 6.046497 5.068153 5.664496 6.477893 5.623368 7.147589 4.489937 5.370526 5.459078 7.775163 3.198989 4.336937 3.911122 3.304788 4.796736 6.449393 5.737529 2.242436 1.078061 6.882891 5.071393 5.236759 5.423682 7.548783 7.640775 5.291616 4.654358 8.854607 7.659884 7.563771 4.130263 5.424366 2.857828 4.454009 4.337216 5.800980 4.705046 6.860017 5.499346 2.742872 0.000000 7.386775 6.049388 8.525618 5.408104 5.232508 3.246772 2.157610 6.629733 6.957994 5.071562 7.533928 4.619820 6.648141 6.107563 8.501089 9.445924 7.386123 10.145294 2.197859 3.174917 8.075812 7.325542 1.079181 11.224209 11.429127 7.154581 6.702805 8.049332 5.501332 4.097254 7.199252 7.185454 5.607627 8.154546 9.096647 9.030383 10.267286 7.924825 10.688758 9.496020 2.755802 4.193758 9.124633 7.676448 0.000000 5.033691 6.239008 5.642728 8.004001 7.353897 9.080004 10.684033 6.644807 7.791542 7.466571 5.617826 8.021879 8.849510 6.334767 4.269967 2.849269 5.613064 2.206104 10.125839 9.526430 4.942555 5.404826 11.027284 1.090052 2.091938 6.216214 8.347880 7.488429 7.848083 8.315156 9.685193 8.558523 9.331370 4.951519 4.515001 3.154106 2.660408 5.833415 2.553753 3.088090 10.247030 9.072668 4.514620 5.538520 12.001550 0.000000 6.110971 6.451322 6.807360 9.035589 7.789667 9.712157 11.365978 7.137146 8.269060 7.497052 6.574554 8.752864 8.975157 6.261833 5.858366 4.464330 5.134329 3.504936 10.508793 10.338694 4.508310 5.468369 11.468906 2.115303 1.085791 6.379050 9.061024 7.989699 7.620805 8.356137 9.838580 8.409449 9.442741 6.595860 6.299440 4.331561 4.703425 5.044405 4.125573 3.719083 10.451406 10.104504 3.719083 5.812905 12.333075 2.432820 0.000000 4.853762 5.210270 5.504423 7.606186 6.155595 8.215322 10.002587 5.472270 6.570275 5.843359 5.146621 7.230304 7.172729 4.738854 4.998964 3.891948 3.590342 2.780612 8.923434 8.991182 3.386437 4.498441 9.969258 2.114573 1.087021 4.624901 7.429949 6.345660 5.865576 6.767053 8.048611 6.575542 7.635408 5.836265 5.490748 3.749892 4.537648 3.346528 3.525793 2.444724 8.771971 8.885219 2.903366 5.140274 10.816140 3.072368 1.850818 0.000000 C18H23N3O4 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 0 0 0 0 0 0 0 0 0 0 322.2102999999998 AuxInfo=1/0/N:25,13,24,9,18,16,21,17,23,19,15,22,10,20,14,8,11,12,7,6,5,3,4,2,1/CRV:1.3,3.3,7.3,8.3,9.3,10.3,12.3,14.3,15.3,17.3,18.3,19.2,22.1,23.1/rA:48OOO1O1NNN2CCCC3C3CC3CCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s8;s5;s1s3s8;s4s5s6;s9;s2s10;s1;s15;s14;s16;s6;s6s7;s17;s2s21;s7s19;s18;s24;s8;s9;s9;s10;s10;s13;s13;s13;s15;s15;s16;s16;s17;s18;s18;s19;s20;s21;s22;s23;s24;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3451506 0.1564930 0.1396520 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= 707 707 707 707 707 MxSgAt= 48 MxSgA2= 48. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2348.8033355886 48 48 48 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 -0.0573985035 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 713 A 688 A 688 1084 713 92 92 2389.0512602012 48 48 48 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 -0.0625797328 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 713 A 688 A 688 1084 713 92 92 2336.1149652832 48 48 48 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 -0.0552506434 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 713 A 688 A 688 1084 713 92 92 2347.5010376701 48 48 48 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 -0.0571947921 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 713 A 688 A 688 1084 713 92 92 2364.8094441993 48 48 48 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 -0.0596242918 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 713 A 688 A 688 1084 713 92 92 2349.8483054162 48 48 48 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 -0.0575211248 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 713 A 688 A 688 1084 713 92 92 2351.9467862513 48 48 48 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 -0.0577295592 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 713 A 688 A 688 1084 713 92 92 2352.4712508544 48 48 48 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 -0.0579044311 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 713 A 688 A 688 1084 713 92 92 2352.9064156994 48 48 48 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 -0.0580029711 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 713 A 688 A 688 1084 713 92 92 2353.5402886879 48 48 48 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 -0.0581094850 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 713 A 688 A 688 1084 713 92 92 2353.5308449981 48 48 48 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 -0.0581544297 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 713 A 688 A 688 1084 713 92 92 2354.0937102218 48 48 48 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 -0.0583352486 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 713 A 688 A 688 1084 713 92 92 2354.1164868898 48 48 48 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 -0.0584138542 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 713 A 688 A 688 1084 713 92 92 2353.8895313730 48 48 48 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 -0.0585023799 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 713 A 688 A 688 1084 713 92 92 2353.3820014154 48 48 48 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 -0.0584737097 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 713 A 688 A 688 1084 713 92 92 2352.9728034621 48 48 48 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 -0.0584298396 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 713 A 688 A 688 1084 713 92 92 2352.7172811715 48 48 48 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 -0.0584048010 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 713 A 688 A 688 1084 713 92 92 2352.3918208793 48 48 48 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 -0.0584012308 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 713 A 688 A 688 1084 713 92 92 2352.0057125176 48 48 48 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 -0.0583892544 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 713 A 688 A 688 1084 713 92 92 2352.3896148999 48 48 48 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 -0.0583845533 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 713 A 688 A 688 1084 713 92 92 2352.0519982009 48 48 48 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 -0.0583721800 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 713 A 688 A 688 1084 713 92 92 2352.0639136303 48 48 48 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 -0.0583768170 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 713 A 688 A 688 1084 713 92 92 2352.1090726918 48 48 48 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 -0.0583738274 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 713 A 688 A 688 1084 713 92 92 2352.0606416762 48 48 48 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 -0.0583691081 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 713 A 688 A 688 1084 713 92 92 2352.0851562176 48 48 48 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 -0.0583715785 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= 688 RedAO= T EigKep= 1.52D-06 NBF= 688 NBsUse= 688 1.00D-06 EigRej= -1.00D+00 NBFU= 688 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= 706 706 706 706 706 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1164.60204301547 -1164.82380436089 -0.221761345419 -1165.20079313654 -0.376988775643 -1165.26808968788 -0.067296551342 -1165.28523467367 -0.017144985790 -1165.28601543574 -0.000780762069 -1165.28608947473 -0.000074038994 -1165.28609695553 -0.000007480802 -1165.28609738557 -0.000000430041 -1165.28609748766 -0.000000102082 -1165.28609749067 -0.000000003018 -1165.28609749132 -0.000000000646 -1165.28609749148 -0.000000000155 -1165.28609749149 -0.000000000018 -1165.28609749156 -0.000000000070 -1165.28609749 15 1.161122782641e+03 -7.472275457945e+03 2.768209871287e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4954521600 LenX= 4953476932 LenY= 4952967850 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. -1.40273301e+00 -4.42433942e-01 2.60691419e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.008076479 0.000352525 0.008035508 0.012240921 0.007088741 -0.010211370 -0.009867112 -0.003951354 -0.010423584 -0.002903207 -0.003366307 -0.018221948 0.000147665 0.002120636 0.000070505 -0.002312096 -0.000493064 0.000559553 0.015685737 0.001418487 -0.001046745 -0.007473270 -0.001914478 0.002022580 -0.002993997 0.001788939 -0.002445034 0.001584066 0.004264842 0.008935798 -0.002751514 0.005838805 0.004736468 0.000158715 0.002760089 0.007400268 -0.001082960 0.003710386 0.001865266 -0.009641831 0.009869353 0.003042539 0.004086304 -0.009296097 -0.007953558 0.003059493 -0.001738864 0.000045228 -0.006792338 -0.001255677 0.004247814 -0.002478176 0.000782361 0.000506944 -0.004656403 0.008351800 0.005366339 0.000355858 -0.013740113 -0.008773856 -0.002693027 -0.005467638 0.004433236 0.008244547 -0.014095001 0.002232484 0.003337320 0.011012482 0.006655812 -0.000714692 -0.001313529 -0.001707793 -0.000885036 -0.000733393 0.004465334 0.000976777 -0.001047160 -0.001074607 0.002045649 -0.000736706 -0.000888507 -0.000344553 -0.001911101 -0.000673548 -0.001156677 -0.000590315 -0.000279804 0.000950374 -0.001390612 -0.001141338 -0.001552195 0.001309786 -0.001179855 -0.000443199 -0.001133648 0.001880903 0.002167294 0.000172513 0.000345766 0.000992156 0.001537931 0.000398696 -0.001758924 0.002041658 0.000577018 0.000636325 0.000994258 0.000856821 0.000094112 -0.001450469 -0.000842039 -0.000450421 0.000363330 -0.000135366 -0.000601307 0.000091578 -0.001409111 0.000089355 0.001773602 -0.000236455 -0.000664761 -0.000993112 -0.000299251 -0.001359012 -0.000207353 -0.000014181 -0.000054175 -0.000710382 0.000160555 0.000153131 0.000622554 -0.000548871 0.000363490 0.000527129 0.000170290 0.000625373 -0.001293623 -0.001241027 -0.000252458 -0.001790005 0.001109912 -0.000187798 0.001826216 0.000626213 0.018221948 0.004592040 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1165.29003869896 -1165.29003947388 -0.000000774920 -1165.29003947692 -0.000000003045 -1165.29003948342 -0.000000006495 -1165.29003948400 -0.000000000588 -1165.29003948422 -0.000000000211 -1165.29003948418 0.000000000031 -1165.29003948413 0.000000000055 -1165.29003948 8 1.160439453650e+03 -7.420581218311e+03 2.742822883755e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4954521600 LenX= 4953476932 LenY= 4952967850 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) PT332805.600S Tue Jan 11 20:52:46 2022 -1.75241893e+00 -8.16715496e-01 2.52171642e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1165.2900395 2.183E-9 2.406E-6 -12.4901265,15.2788612,-2.7887347,-16.7005008,-4.2022616,9.5972207 C01 [X(C18H23N3O4)] -1.3333576 -0.8704419 2.7498251 -0.000005283 -0.000002958 -0.000001627 -0.000001036 -0.000002671 0.000000092 -0.000001692 0.000003480 -0.000000970 0.000000247 0.000002167 0.000000738 0.000000283 -0.000002214 0.000002234 0.000010013 0.000001427 -0.000002240 0.000001248 0.000003740 0.000002544 0.000004915 0.000002304 0.000002537 0.000000808 0.000001881 0.000001792 -0.000000095 0.000000270 -0.000002796 0.000004084 -0.000000994 0.000001151 -0.000005197 0.000001543 0.000002585 0.000000852 -0.000000499 0.000002687 0.000001618 -0.000002758 0.000000111 -0.000000154 0.000005325 0.000002068 -0.000001669 0.000001402 -0.000003180 -0.000001584 -0.000001421 0.000000220 0.000000308 0.000000347 -0.000002790 -0.000004701 -0.000002562 0.000001725 -0.000004244 -0.000002904 0.000004269 -0.000000047 -0.000004608 0.000000966 0.000001317 0.000000988 -0.000004822 0.000006730 -0.000001875 0.000002958 -0.000001796 0.000001023 -0.000003995 -0.000000770 -0.000001139 -0.000002732 -0.000001224 -0.000000196 0.000001225 -0.000000529 0.000002208 0.000001857 -0.000000700 0.000001411 0.000001656 0.000001438 -0.000000184 0.000001888 0.000001258 -0.000001811 0.000002248 0.000000768 0.000002000 0.000003493 0.000000575 0.000000669 0.000002955 0.000001142 0.000000950 0.000003373 -0.000000709 0.000000678 -0.000003810 -0.000001549 0.000002118 -0.000002188 -0.000000779 0.000000205 -0.000002542 -0.000000672 0.000000651 -0.000002874 0.000000239 -0.000002039 -0.000000438 -0.000001656 0.000001884 -0.000002943 -0.000000642 0.000000697 -0.000001589 0.000000580 -0.000000269 0.000003516 0.000000868 0.000000757 0.000000408 -0.000000442 -0.000002982 -0.000002322 -0.000000345 -0.000002373 -0.000001362 0.000001359 -0.000001153 0.000003402 -0.000001190 -0.000000090 -0.000004098 -0.000001154 -0.000001424 -0.000003595 -0.000000792 -0.000001005 -0.000001785 322.2102999999998 AuxInfo=1/0/N:25,13,24,9,18,16,21,17,23,19,15,22,10,20,14,8,11,12,7,6,5,3,4,2,1/CRV:1.3,3.3,7.3,8.3,9.3,10.3,12.3,14.3,15.3,17.3,18.3,19.2,22.1,23.1/rA:48OOO1O1NNN2CCCC3C3CC3CCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s8;s5;s1s3s8;s4s5s6;s9;s2s10;s1;s15;s14;s16;s6;s6s7;s17;s2s21;s7s19;s18;s24;s8;s9;s9;s10;s10;s13;s13;s13;s15;s15;s16;s16;s17;s18;s18;s19;s20;s21;s22;s23;s24;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-DEPAZ06 PAULAPLA Optimization pefurazoate CONF342 octanol EM64L-G16RevC.01 138 C1[X(C18H23N3O4)] 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 0 0 0 0 0 0 0 0 0 0 322.2102999999998 AuxInfo=1/0/N:25,13,24,9,18,16,21,17,23,19,15,22,10,20,14,8,11,12,7,6,5,3,4,2,1/CRV:1.3,3.3,7.3,8.3,9.3,10.3,12.3,14.3,15.3,17.3,18.3,19.2,22.1,23.1/rA:48OOO1O1NNN2CCCC3C3CC3CCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s8;s5;s1s3s8;s4s5s6;s9;s2s10;s1;s15;s14;s16;s6;s6s7;s17;s2s21;s7s19;s18;s24;s8;s9;s9;s10;s10;s13;s13;s13;s15;s15;s16;s16;s17;s18;s18;s19;s20;s21;s22;s23;s24;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization pefurazoate CONF342 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 39 40 41 42 43 44 45 46 47 48 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 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 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 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/pefurazoate/octanol/CONF342/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 2 2 3 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 13 13 13 14 15 15 15 16 16 16 17 17 18 18 18 19 19 20 21 21 22 23 24 24 25 25 11 15 14 22 11 12 8 10 12 12 19 20 20 23 9 11 26 13 27 28 14 29 30 31 32 33 17 16 34 35 18 36 37 21 38 24 39 40 23 41 42 22 43 44 45 25 46 47 48 1.3313 1.4605 1.3716 1.3678 1.2129 1.224 1.4742 1.4823 1.3506 1.4327 1.3905 1.3726 1.3109 1.3854 1.5334 1.5324 1.0944 1.5287 1.0927 1.092 1.4871 1.0906 1.0863 1.0933 1.0949 1.0936 1.3606 1.5186 1.0905 1.0898 1.5377 1.0936 1.0961 1.4354 1.0793 1.5014 1.0975 1.0943 1.3644 1.0768 1.0786 1.3577 1.0788 1.0781 1.0792 1.3326 1.0901 1.0858 1.087 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 11 14 8 8 10 12 12 19 20 5 5 5 9 9 11 8 8 8 13 13 27 5 5 5 14 14 29 1 1 3 4 4 5 9 9 9 31 31 32 2 2 10 1 1 1 16 16 34 15 15 15 18 18 36 14 14 21 16 16 16 24 24 39 6 6 23 6 6 7 17 17 22 2 2 21 7 7 19 18 18 25 24 24 47 1 2 5 5 5 6 6 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 15 22 10 12 12 19 20 20 23 9 11 26 11 26 26 13 27 28 27 28 28 14 29 30 29 30 30 3 8 8 5 6 6 31 32 33 32 33 33 10 17 17 16 34 35 34 35 35 18 36 37 36 37 37 21 38 38 24 39 40 39 40 40 23 41 41 7 42 42 22 43 43 21 44 44 19 45 45 25 46 46 47 48 48 119.4565 107.1241 116.8726 117.0647 125.4431 128.5075 124.1386 106.8953 105.7598 112.2987 113.0446 105.8513 112.6405 108.3116 103.9945 112.4095 109.196 107.5155 110.6266 110.0403 106.8526 112.7314 108.1807 109.4581 109.2062 109.3054 107.8356 125.1575 111.6669 123.0187 124.1401 119.0891 116.7631 110.3205 111.3331 111.6905 107.7425 107.5186 108.0673 116.7558 109.7464 133.4976 109.582 104.8999 109.2024 111.3597 112.1637 109.3638 113.4341 109.1007 107.2486 109.5795 110.0309 107.2412 106.6361 125.8866 127.4773 112.1053 108.6811 109.7613 109.4497 109.59 107.1214 105.3381 121.991 132.6426 111.4777 121.5369 126.9776 106.2046 127.4889 126.2998 110.288 115.9938 133.718 110.5115 121.7031 127.7831 125.1118 115.8001 119.0819 121.6777 121.504 116.8177 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 15 15 11 11 11 22 22 14 14 10 10 10 12 12 12 8 8 8 12 12 12 8 8 10 10 19 19 20 20 12 12 20 20 12 12 19 19 23 23 20 20 5 5 5 11 11 11 26 26 26 5 5 9 9 26 26 8 8 8 27 27 27 28 28 28 5 5 29 29 30 30 2 2 10 10 1 1 1 34 34 34 35 35 35 15 15 15 36 36 36 37 37 37 14 14 38 38 16 16 39 39 40 40 6 6 41 41 17 17 43 43 18 18 46 46 1 1 1 1 1 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 19 19 19 19 21 21 21 21 24 24 24 24 11 11 15 15 15 14 14 22 22 8 8 8 8 8 8 10 10 10 10 10 10 12 12 12 12 12 12 12 12 19 19 19 19 20 20 20 20 20 20 23 23 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 17 17 17 17 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 21 21 21 21 24 24 24 24 24 24 23 23 23 23 22 22 22 22 25 25 25 25 3 8 16 34 35 10 17 21 44 9 11 26 9 11 26 14 29 30 14 29 30 4 6 4 6 4 5 4 5 23 41 23 41 7 42 7 42 6 42 19 45 13 27 28 13 27 28 13 27 28 1 3 1 3 1 3 31 32 33 31 32 33 31 32 33 2 17 2 17 2 17 21 38 21 38 18 36 37 18 36 37 18 36 37 24 39 40 24 39 40 24 39 40 22 43 22 43 25 46 25 46 25 46 7 45 7 45 2 44 2 44 47 48 47 48 0.389 175.9356 -109.4387 130.9125 13.7841 -179.6706 0.1812 -0.2768 179.8679 116.3577 -114.8427 -1.6407 -72.1667 56.6329 169.8349 66.9063 -53.9578 -171.2117 -103.7694 135.3665 18.1126 -9.1562 169.8202 161.5035 -19.5201 128.0466 -50.9839 -43.1386 137.8309 -173.1557 5.1381 -0.773 177.5208 174.1472 -6.8004 1.3466 -179.601 -1.3161 179.6949 0.8025 -178.6867 -58.7911 64.374 179.9547 172.1984 -64.6365 50.9441 57.7402 -179.0947 -63.514 34.9198 -149.4223 163.543 -20.7991 -79.4062 96.2517 -179.1994 -59.6288 61.2792 58.4408 178.0113 -61.0807 -59.4011 60.1695 -178.9225 75.0858 -104.722 -164.6375 15.5547 -46.8825 133.3097 -0.0246 179.9997 179.793 -0.1826 62.1221 -60.3318 -176.1776 177.727 55.2732 -60.5727 -59.3348 178.2114 62.3655 179.6599 58.5478 -58.3042 -58.1519 -179.264 63.884 59.5269 -61.5852 -178.4371 -0.1418 -179.2399 179.8333 0.7352 119.1177 -59.9623 -120.2142 60.7058 -3.0159 177.904 0.0013 179.4515 -178.0313 1.4189 0.2588 -179.9212 179.3708 -0.8092 -179.5218 0.7614 -0.4695 179.8137 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 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analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00148 0.00210 0.00242 0.00261 0.00313 0.00329 0.00335 0.00398 0.00556 0.00601 0.00827 0.00935 0.01174 0.01231 0.01505 0.01548 0.01779 0.01979 0.02041 0.02300 0.02562 0.02723 0.02941 0.03134 0.03765 0.03780 0.03853 0.03889 0.04136 0.04285 0.04291 0.04450 0.04530 0.04560 0.04574 0.04914 0.05068 0.05223 0.05424 0.05610 0.05692 0.05818 0.06035 0.06310 0.06529 0.07073 0.07149 0.07545 0.07893 0.08810 0.09020 0.09458 0.09636 0.09969 0.10201 0.10374 0.10637 0.10678 0.10775 0.11410 0.11618 0.12112 0.12551 0.12614 0.13312 0.13569 0.14179 0.14230 0.15797 0.15848 0.16749 0.17995 0.18280 0.19660 0.20285 0.20497 0.21151 0.21506 0.22094 0.22487 0.22803 0.23359 0.23903 0.24027 0.24347 0.24627 0.25202 0.27074 0.27939 0.28365 0.29700 0.30134 0.30872 0.31307 0.31682 0.32396 0.32609 0.32706 0.32860 0.32932 0.33226 0.33308 0.33367 0.33566 0.33780 0.33833 0.34010 0.34192 0.34295 0.34410 0.34435 0.34807 0.35100 0.35192 0.35428 0.36260 0.36364 0.36680 0.36903 0.36983 0.37287 0.37386 0.37617 0.37714 0.39861 0.42364 0.42597 0.43701 0.45937 0.46319 0.47699 0.52782 0.54274 0.57459 0.61771 0.75611 0.78043 0.82503 Angle between quadratic step and forces= 73.62 degrees. 1 2 0.00020598 0.00000002 0.00000001 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 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 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 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 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 2.51587 2.76003 2.59188 2.58480 2.29211 2.31301 2.78576 2.80123 2.55224 2.70742 2.62767 2.59379 2.47720 2.61798 2.89771 2.89575 2.06803 2.88883 2.06483 2.06353 2.81014 2.06085 2.05280 2.06607 2.06914 2.06666 2.57110 2.86980 2.06075 2.05948 2.90587 2.06659 2.07142 2.71257 2.03954 2.83717 2.07400 2.06788 2.57840 2.03483 2.03834 2.56560 2.03859 2.03724 2.03936 2.51828 2.05990 2.05185 2.05417 2.08491 1.86967 2.03981 2.04317 2.18940 2.24288 2.16663 1.86567 1.84586 1.95998 1.97300 1.84745 1.96595 1.89039 1.81505 1.96192 1.90583 1.87650 1.93080 1.92057 1.86493 1.96753 1.88811 1.91040 1.90601 1.90774 1.88209 2.18441 1.94895 2.14708 2.16665 2.07850 2.03790 1.92546 1.94313 1.94937 1.88046 1.87655 1.88613 2.03777 1.91544 2.32997 1.91257 1.83085 1.90594 1.94359 1.95763 1.90876 1.97980 1.90417 1.87184 1.91252 1.92040 1.87171 1.86115 2.19714 2.22490 1.95661 1.89684 1.91570 1.91026 1.91271 1.86962 1.83850 2.12914 2.31505 1.94565 2.12122 2.21618 1.85362 2.22510 2.20435 1.92489 2.02447 2.33382 1.92879 2.12412 2.23024 2.18361 2.02109 2.07837 2.12368 2.12065 2.03885 0.00679 3.07066 -1.91007 2.28485 0.24058 -3.13584 0.00316 -0.00483 3.13929 2.03082 -2.00438 -0.02864 -1.25955 0.98843 2.96418 1.16774 -0.94174 -2.98821 -1.81112 2.36259 0.31612 -0.15981 2.96392 2.81877 -0.34069 2.23484 -0.88984 -0.75291 2.40560 -3.02214 0.08968 -0.01349 3.09832 3.03944 -0.11869 0.02350 -3.13463 -0.02297 3.13627 0.01401 -3.11867 -1.02610 1.12354 3.14080 3.00543 -1.12812 0.88914 1.00776 -3.12579 -1.10853 0.60947 -2.60791 2.85436 -0.36301 -1.38590 1.67991 -3.12762 -1.04072 1.06952 1.01998 3.10688 -1.06606 -1.03674 1.05016 -3.12279 1.31049 -1.82774 -2.87347 0.27148 -0.81825 2.32669 -0.00043 3.14159 3.13798 -0.00319 1.08424 -1.05299 -3.07488 3.10192 0.96470 -1.05719 -1.03559 3.11037 1.08848 3.13566 1.02185 -1.01760 -1.01494 -3.12875 1.11499 1.03894 -1.07486 -3.11432 -0.00248 -3.12833 3.13868 0.01283 2.07900 -1.04654 -2.09813 1.05952 -0.05264 3.10501 0.00002 3.13202 -3.10723 0.02476 0.00452 -3.14022 3.13061 -0.01412 -3.13325 0.01329 -0.00820 3.13834 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 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0.00004 0.00001 0.00000 0.00002 -0.00002 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00002 -0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00001 -0.00004 0.00003 0.00000 0.00002 -0.00001 -0.00001 -0.00003 -0.00000 0.00002 0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00005 0.00005 -0.00027 -0.00030 -0.00030 -0.00002 -0.00000 -0.00000 0.00002 -0.00010 -0.00011 -0.00011 0.00001 -0.00000 0.00000 -0.00011 -0.00012 -0.00013 -0.00022 -0.00024 -0.00024 -0.00004 -0.00003 0.00008 0.00009 -0.00009 -0.00010 -0.00017 -0.00018 -0.00006 -0.00005 0.00001 0.00002 0.00004 0.00006 -0.00002 0.00000 0.00002 -0.00000 -0.00002 -0.00000 0.00004 0.00005 0.00005 0.00006 0.00007 0.00006 0.00006 0.00007 0.00006 0.00013 0.00014 0.00013 0.00014 0.00012 0.00013 -0.00001 -0.00001 -0.00001 -0.00003 -0.00003 -0.00002 -0.00002 -0.00002 -0.00001 0.00005 0.00003 0.00007 0.00005 0.00006 0.00005 0.00000 0.00001 0.00002 0.00002 0.00008 0.00009 0.00008 0.00011 0.00012 0.00011 0.00011 0.00012 0.00011 -0.00004 -0.00003 -0.00002 -0.00005 -0.00005 -0.00004 -0.00004 -0.00004 -0.00003 -0.00000 0.00000 -0.00001 0.00000 0.00008 0.00008 0.00008 0.00007 0.00007 0.00007 0.00001 -0.00001 -0.00001 -0.00003 0.00000 -0.00002 -0.00001 -0.00003 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00002 -0.00000 -0.00001 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00001 0.00000 0.00001 -0.00005 0.00004 0.00001 0.00000 0.00002 -0.00002 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00002 -0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00001 -0.00004 0.00003 0.00000 0.00002 -0.00001 -0.00001 -0.00003 -0.00000 0.00002 0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00005 0.00005 -0.00027 -0.00030 -0.00030 -0.00002 -0.00000 -0.00000 0.00002 -0.00010 -0.00011 -0.00011 0.00001 -0.00000 0.00000 -0.00011 -0.00012 -0.00013 -0.00022 -0.00024 -0.00024 -0.00004 -0.00003 0.00008 0.00009 -0.00009 -0.00010 -0.00017 -0.00018 -0.00006 -0.00005 0.00001 0.00002 0.00004 0.00006 -0.00002 0.00000 0.00002 -0.00000 -0.00002 -0.00000 0.00004 0.00005 0.00005 0.00006 0.00007 0.00006 0.00006 0.00007 0.00006 0.00013 0.00014 0.00013 0.00014 0.00012 0.00013 -0.00001 -0.00001 -0.00001 -0.00003 -0.00003 -0.00002 -0.00002 -0.00002 -0.00001 0.00005 0.00003 0.00007 0.00005 0.00006 0.00005 0.00000 0.00001 0.00002 0.00002 0.00008 0.00009 0.00008 0.00011 0.00012 0.00011 0.00011 0.00012 0.00011 -0.00004 -0.00003 -0.00002 -0.00005 -0.00005 -0.00004 -0.00004 -0.00004 -0.00003 -0.00000 0.00000 -0.00001 0.00000 0.00008 0.00008 0.00008 0.00007 0.00007 0.00007 0.00001 -0.00001 -0.00001 -0.00003 0.00000 -0.00002 -0.00001 -0.00003 -0.00001 -0.00000 -0.00000 -0.00000 2.51586 2.76001 2.59188 2.58479 2.29211 2.31301 2.78575 2.80122 2.55223 2.70744 2.62766 2.59377 2.47721 2.61797 2.89771 2.89575 2.06803 2.88883 2.06483 2.06353 2.81015 2.06085 2.05280 2.06608 2.06914 2.06666 2.57111 2.86979 2.06075 2.05948 2.90587 2.06659 2.07142 2.71258 2.03954 2.83717 2.07401 2.06788 2.57841 2.03483 2.03834 2.56560 2.03859 2.03724 2.03936 2.51828 2.05990 2.05185 2.05417 2.08493 1.86967 2.03982 2.04317 2.18940 2.24283 2.16667 1.86569 1.84586 1.96000 1.97299 1.84746 1.96594 1.89039 1.81505 1.96192 1.90584 1.87649 1.93080 1.92056 1.86493 1.96753 1.88812 1.91040 1.90602 1.90772 1.88208 2.18442 1.94894 2.14709 2.16666 2.07850 2.03789 1.92545 1.94314 1.94937 1.88046 1.87655 1.88613 2.03776 1.91543 2.32998 1.91253 1.83088 1.90595 1.94361 1.95762 1.90875 1.97977 1.90416 1.87186 1.91253 1.92041 1.87171 1.86115 2.19714 2.22490 1.95662 1.89683 1.91569 1.91025 1.91271 1.86962 1.83849 2.12914 2.31506 1.94565 2.12123 2.21617 1.85362 2.22510 2.20435 1.92489 2.02448 2.33381 1.92879 2.12412 2.23023 2.18362 2.02109 2.07837 2.12367 2.12065 2.03885 0.00684 3.07071 -1.91034 2.28456 0.24027 -3.13586 0.00316 -0.00483 3.13931 2.03072 -2.00450 -0.02874 -1.25954 0.98843 2.96418 1.16763 -0.94186 -2.98833 -1.81134 2.36235 0.31588 -0.15985 2.96389 2.81885 -0.34060 2.23474 -0.88994 -0.75308 2.40543 -3.02220 0.08963 -0.01349 3.09834 3.03948 -0.11863 0.02349 -3.13463 -0.02295 3.13627 0.01399 -3.11867 -1.02606 1.12359 3.14085 3.00548 -1.12805 0.88921 1.00781 -3.12572 -1.10847 0.60960 -2.60777 2.85450 -0.36288 -1.38577 1.68004 -3.12763 -1.04073 1.06952 1.01996 3.10686 -1.06608 -1.03676 1.05014 -3.12280 1.31055 -1.82771 -2.87340 0.27153 -0.81819 2.32674 -0.00043 -3.14159 3.13800 -0.00317 1.08432 -1.05290 -3.07480 3.10203 0.96482 -1.05708 -1.03548 3.11049 1.08859 3.13562 1.02182 -1.01762 -1.01500 -3.12880 1.11495 1.03890 -1.07491 -3.11434 -0.00248 -3.12832 3.13868 0.01284 2.07908 -1.04646 -2.09806 1.05959 -0.05257 3.10508 0.00003 3.13201 -3.10724 0.02474 0.00452 -3.14024 3.13061 -0.01416 -3.13325 0.01329 -0.00820 3.13834 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000005 0.000001 0.000924 0.000206 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.047542e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 2 2 3 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 13 13 13 14 15 15 15 16 16 16 17 17 18 18 18 19 19 20 21 21 22 23 24 24 25 25 11 15 14 22 11 12 8 10 12 12 19 20 20 23 9 11 26 13 27 28 14 29 30 31 32 33 17 16 34 35 18 36 37 21 38 24 39 40 23 41 42 22 43 44 45 25 46 47 48 1.3313 1.4605 1.3716 1.3678 1.2129 1.224 1.4742 1.4823 1.3506 1.4327 1.3905 1.3726 1.3109 1.3854 1.5334 1.5324 1.0944 1.5287 1.0927 1.092 1.4871 1.0906 1.0863 1.0933 1.0949 1.0936 1.3606 1.5186 1.0905 1.0898 1.5377 1.0936 1.0961 1.4354 1.0793 1.5014 1.0975 1.0943 1.3644 1.0768 1.0786 1.3577 1.0788 1.0781 1.0792 1.3326 1.0901 1.0858 1.087 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 11 14 8 8 10 12 12 19 20 5 5 5 9 9 11 8 8 8 13 13 27 5 5 5 14 14 29 1 1 3 4 4 5 9 9 9 31 31 32 2 2 10 1 1 1 16 16 34 15 15 15 18 18 36 14 14 21 16 16 16 24 24 39 6 6 23 6 6 7 17 17 22 2 2 21 7 7 19 18 18 25 24 24 47 1 2 5 5 5 6 6 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 15 22 10 12 12 19 20 20 23 9 11 26 11 26 26 13 27 28 27 28 28 14 29 30 29 30 30 3 8 8 5 6 6 31 32 33 32 33 33 10 17 17 16 34 35 34 35 35 18 36 37 36 37 37 21 38 38 24 39 40 39 40 40 23 41 41 7 42 42 22 43 43 21 44 44 19 45 45 25 46 46 47 48 48 119.4565 107.1241 116.8726 117.0647 125.4431 128.5075 124.1386 106.8953 105.7598 112.2987 113.0446 105.8513 112.6405 108.3116 103.9945 112.4095 109.196 107.5155 110.6266 110.0403 106.8526 112.7314 108.1807 109.4581 109.2062 109.3054 107.8356 125.1575 111.6669 123.0187 124.1401 119.0891 116.7631 110.3205 111.3331 111.6905 107.7425 107.5186 108.0673 116.7558 109.7464 133.4976 109.582 104.8999 109.2024 111.3597 112.1637 109.3638 113.4341 109.1007 107.2486 109.5795 110.0309 107.2412 106.6361 125.8866 127.4773 112.1053 108.6811 109.7613 109.4497 109.59 107.1214 105.3381 121.991 132.6426 111.4777 121.5369 126.9776 106.2046 127.4889 126.2998 110.288 115.9938 133.718 110.5115 121.7031 127.7831 125.1118 115.8001 119.0819 121.6777 121.504 116.8177 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 15 15 11 11 11 22 22 14 14 10 10 10 12 12 12 8 8 8 12 12 12 8 8 10 10 19 19 20 20 12 12 20 20 12 12 19 19 23 23 20 20 5 5 5 11 11 11 26 26 26 5 5 9 9 26 26 8 8 8 27 27 27 28 28 28 5 5 29 29 30 30 2 2 10 10 1 1 1 34 34 34 35 35 35 15 15 15 36 36 36 37 37 37 14 14 38 38 16 16 39 39 40 40 6 6 41 41 17 17 43 43 18 18 46 1 1 1 1 1 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 19 19 19 19 21 21 21 21 24 24 24 11 11 15 15 15 14 14 22 22 8 8 8 8 8 8 10 10 10 10 10 10 12 12 12 12 12 12 12 12 19 19 19 19 20 20 20 20 20 20 23 23 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 17 17 17 17 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 21 21 21 21 24 24 24 24 24 24 23 23 23 23 22 22 22 22 25 25 25 3 8 16 34 35 10 17 21 44 9 11 26 9 11 26 14 29 30 14 29 30 4 6 4 6 4 5 4 5 23 41 23 41 7 42 7 42 6 42 19 45 13 27 28 13 27 28 13 27 28 1 3 1 3 1 3 31 32 33 31 32 33 31 32 33 2 17 2 17 2 17 21 38 21 38 18 36 37 18 36 37 18 36 37 24 39 40 24 39 40 24 39 40 22 43 22 43 25 46 25 46 25 46 7 45 7 45 2 44 2 44 47 48 47 0.389 175.9356 -109.4387 130.9125 13.7841 -179.6706 0.1812 -0.2768 179.8679 116.3577 -114.8427 -1.6407 -72.1667 56.6329 169.8349 66.9063 -53.9578 -171.2117 -103.7694 135.3665 18.1126 -9.1562 169.8202 161.5035 -19.5201 128.0466 -50.9839 -43.1386 137.8309 -173.1557 5.1381 -0.773 177.5208 174.1472 -6.8004 1.3466 -179.601 -1.3161 179.6949 0.8025 -178.6867 -58.7911 64.374 179.9547 172.1984 -64.6365 50.9441 57.7402 -179.0947 -63.514 34.9198 -149.4223 163.543 -20.7991 -79.4062 96.2517 -179.1994 -59.6288 61.2792 58.4408 178.0113 -61.0807 -59.4011 60.1695 -178.9225 75.0858 -104.722 -164.6375 15.5547 -46.8825 133.3097 -0.0246 -180.0003 179.793 -0.1826 62.1221 -60.3318 -176.1776 177.727 55.2732 -60.5727 -59.3348 178.2114 62.3655 179.6599 58.5478 -58.3042 -58.1519 -179.264 63.884 59.5269 -61.5852 -178.4371 -0.1418 -179.2399 179.8333 0.7352 119.1177 -59.9623 -120.2142 60.7058 -3.0159 177.904 0.0013 179.4515 -178.0313 1.4189 0.2588 -179.9212 179.3708 -0.8092 -179.5218 0.7614 -0.4695 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 713 A 688 A 688 1084 713 92 92 2352.0851562176 48 48 48 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 -0.0583715785 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 3.172936 0.000000 2.259066 5.253435 0.000000 2.994760 4.450593 3.439185 0.000000 2.717280 3.110517 3.595132 2.275466 0.000000 4.227686 3.858529 5.340937 2.292579 2.370526 0.000000 6.053316 5.069583 7.376752 4.117416 4.539548 2.218094 0.000000 2.372140 3.905801 2.417631 2.730992 1.474160 3.711532 5.912837 0.000000 3.704904 5.363305 2.845086 3.167143 2.497975 4.306549 6.492257 1.533402 0.000000 3.489675 2.434943 4.736163 3.632968 1.482345 2.887157 4.711172 2.519120 3.585822 0.000000 1.331339 4.084509 1.212930 2.778286 2.507949 4.357880 6.415823 1.532363 2.551178 3.582334 0.000000 3.046203 3.631908 3.917947 1.223992 1.350586 1.432707 3.581839 2.410189 3.089615 2.518604 2.966043 0.000000 4.911344 5.838445 4.328405 4.151291 3.003072 4.595901 6.670805 2.544703 1.528701 3.622173 3.909056 3.732189 0.000000 3.169321 1.371562 4.842497 4.385717 2.472300 3.886983 5.485406 3.100293 4.475216 1.487063 3.674436 3.446268 4.754286 0.000000 1.460544 4.008139 2.762264 3.964870 4.149534 5.358193 6.935282 3.754788 4.951301 4.868955 2.412073 4.271350 6.267266 4.317592 0.000000 2.434378 4.134287 3.699950 5.318546 5.009140 6.431137 7.974564 4.553647 5.849925 5.375601 3.373654 5.410027 7.043258 4.449404 1.518631 0.000000 3.667182 2.234565 5.153372 5.484056 3.536582 5.226281 6.836905 3.700973 5.037928 2.616831 4.130163 4.652207 5.289746 1.360568 4.615887 4.321593 0.000000 2.988525 4.789592 3.529777 5.923229 5.270265 7.114939 8.896809 4.467768 5.606511 5.579373 3.424857 5.953260 6.721413 4.685815 2.555042 1.537721 4.218050 0.000000 5.389822 4.555172 6.384759 3.483540 3.071573 1.390501 2.259561 4.437960 4.802770 3.160684 5.397200 2.543005 4.640704 4.378581 6.621106 7.597006 5.679687 8.158191 0.000000 4.808516 4.278961 6.124784 2.913835 3.560650 1.372575 1.310879 4.843503 5.519969 3.995661 5.186117 2.478668 5.935824 4.702141 5.666667 6.772843 6.049403 7.698339 2.219641 0.000000 3.959265 2.236508 5.742967 6.150920 4.527448 5.927703 7.285918 4.729375 6.179745 3.719546 4.769956 5.429396 6.613188 2.242736 4.502473 3.871464 1.435430 4.001156 6.525757 6.490025 0.000000 3.663490 1.367818 5.767099 5.577167 4.283424 5.205052 6.309078 4.783670 6.296834 3.593788 4.711421 4.885876 6.837642 2.203834 4.123653 3.753353 2.234145 4.378488 5.916566 5.528586 1.357657 0.000000 6.348010 5.213550 7.509740 4.369626 4.300017 2.190630 1.385378 5.704638 6.118587 4.288426 6.519376 3.592428 5.987427 5.312073 7.442417 8.426211 6.636178 9.151286 1.364430 2.150390 7.307422 6.524653 0.000000 4.360738 5.498930 4.989286 7.338084 6.479081 8.333179 10.033577 5.744553 6.898135 6.533358 4.862718 7.259327 7.874845 5.429540 3.883125 2.521161 4.648579 1.501368 9.307597 8.893119 4.138023 4.748220 10.269676 0.000000 5.066923 5.637330 5.740536 7.977311 6.763576 8.724732 10.444310 6.071739 7.209630 6.563128 5.490976 7.718550 7.966528 5.391619 4.892354 3.582210 4.342873 2.516253 9.547888 9.385238 3.860051 4.790424 10.540936 1.332617 0.000000 2.722647 3.792719 2.904935 3.768605 2.062050 4.432535 6.589058 1.094352 2.145550 2.458161 2.087297 3.278378 2.749711 2.740476 4.047544 4.487750 2.978621 4.134156 5.010221 5.587407 4.128344 4.474271 6.289377 5.226612 5.345776 0.000000 3.932877 5.769754 2.987764 2.614460 2.778503 4.038987 6.117737 2.155698 1.092662 4.094077 2.824495 2.861105 2.169721 5.073617 5.074546 6.191829 5.813449 6.145723 4.617394 5.137495 6.865394 6.795082 5.843031 7.532366 7.983967 3.047960 0.000000 3.984168 6.014097 2.559742 3.951408 3.412981 5.336279 7.526938 2.133451 1.091972 4.429441 2.690842 4.044361 2.161806 5.103282 5.046901 5.834240 5.436278 5.360940 5.890201 6.500660 6.527949 6.785914 7.201492 6.618444 6.945638 2.462655 1.754460 0.000000 4.198288 3.325766 5.071872 4.339062 2.096534 3.668684 5.496234 2.719236 3.471606 1.090556 4.030348 3.270630 3.116072 2.113685 5.611010 6.020936 2.796010 5.968214 3.646219 4.889054 4.124729 4.308625 4.849703 6.843435 6.713069 2.385257 4.163353 4.249290 0.000000 4.233899 2.627585 5.609808 3.863983 2.109549 2.432295 3.900622 3.426829 4.350714 1.086295 4.444163 2.649668 4.244321 2.111752 5.544944 6.116276 3.340170 6.492400 2.413518 3.423200 4.261331 3.897579 3.382244 7.424670 7.459803 3.517150 4.684650 5.296028 1.759273 0.000000 5.814853 6.917832 4.915793 4.804703 4.004619 5.359404 7.342547 3.490297 2.166357 4.687237 4.707354 4.549533 1.093319 5.847283 7.107542 7.938238 6.359887 7.558871 5.315131 6.665084 7.688258 7.924856 6.610801 8.727686 8.835691 3.746708 2.501731 2.498592 4.156298 5.235574 0.000000 5.121631 5.792929 4.647170 4.922564 3.366015 5.219075 7.295576 2.809971 2.180294 3.613005 4.190807 4.371792 1.094944 4.559717 6.476136 7.029940 4.842989 6.533070 5.210101 6.578641 6.226524 6.653718 6.563728 7.532323 7.454104 2.566181 3.084771 2.519393 2.864216 4.344999 1.767448 0.000000 5.086029 5.530562 4.907891 3.925768 2.708356 3.862831 5.809690 2.827614 2.183747 3.175907 4.284953 3.295196 1.093630 4.517507 6.504796 7.337410 5.258477 7.201868 3.682154 5.218840 6.576889 6.658409 5.009467 8.357546 8.439552 3.133898 2.538824 3.080957 2.714887 3.551797 1.763864 1.771349 0.000000 2.035056 3.966583 3.582921 3.896655 4.403467 5.121727 6.411171 4.335917 5.545897 5.102356 3.129479 4.245526 6.827072 4.575846 1.090500 2.168359 5.068841 3.503299 6.449371 5.168261 4.821703 4.139742 7.095506 4.684639 5.690705 4.754844 5.523446 5.791756 5.984832 5.590497 7.678386 7.128826 6.917195 0.000000 2.089970 5.017438 2.335963 4.127545 4.642369 5.880474 7.519286 4.004060 4.931862 5.570081 2.490945 4.680902 6.370730 5.192318 1.089828 2.177776 5.472176 2.831082 7.161263 6.216767 5.473993 5.189869 8.024558 4.221509 5.333386 4.398356 4.948376 4.856238 6.230251 6.290768 7.087955 6.653325 6.730893 1.779050 0.000000 2.674259 3.377562 4.404239 5.487219 4.910569 6.208149 7.612619 4.721326 6.155276 5.000061 3.806386 5.365329 7.196852 3.873236 2.142215 1.093593 3.706419 2.165091 7.300279 6.499579 3.001359 2.774907 8.053958 2.753333 3.522250 4.560245 6.553552 6.285185 5.694606 5.647393 8.171808 7.121670 7.364536 2.464380 3.066723 0.000000 3.362709 5.014289 4.426920 6.069825 6.011056 7.264219 8.666324 5.565195 6.802112 6.418922 4.279385 6.283245 8.058870 5.473367 2.120136 1.096148 5.335170 2.172748 8.487747 7.463066 4.720142 4.517881 9.237592 2.771967 3.987825 5.555741 7.063497 6.734456 7.100882 7.107771 8.920131 8.080208 8.365473 2.470625 2.493703 1.762977 0.000000 4.237576 3.274682 5.310556 5.996106 3.913974 5.835223 7.572641 3.815580 4.944031 3.023714 4.411726 5.173785 5.018912 2.176584 5.234773 4.896183 1.079276 4.458362 6.163057 6.803698 2.260650 3.282129 7.223216 4.793592 4.284854 2.874317 5.856383 5.219530 2.804210 3.846661 6.031965 4.376948 5.116702 5.836047 5.964923 4.427489 5.924714 0.000000 3.353252 5.674352 3.211898 6.067982 5.690500 7.552128 9.399706 4.694653 5.606830 6.219490 3.492478 6.286077 6.835344 5.511743 2.779697 2.156443 5.135457 1.097514 8.638252 8.150842 5.058131 5.395712 9.669618 2.134476 3.213889 4.482593 6.066706 5.190948 6.568495 7.163925 7.558403 6.718611 7.429612 3.788296 2.612464 3.061580 2.500292 5.284798 0.000000 2.649189 4.300330 3.152007 5.466306 4.494053 6.529363 8.429514 3.629064 4.771721 4.729141 2.867941 5.351548 5.765946 3.923738 2.793305 2.167916 3.414181 1.094274 7.460765 7.269520 3.522765 4.062955 8.534936 2.133830 2.636005 3.140558 5.435547 4.560626 5.000230 5.708173 6.629127 5.501902 6.256088 3.784844 3.154757 2.521886 3.074779 3.522734 1.763265 0.000000 5.613197 4.850598 6.381423 3.861058 3.005670 2.163198 3.319353 4.229852 4.394466 2.972664 5.426913 2.861995 3.924528 4.365645 6.959161 7.867544 5.551529 8.233480 1.076785 3.244137 6.583727 6.186317 2.238677 9.356205 9.490841 4.685738 4.345134 5.476712 3.131123 2.361195 4.555618 4.430662 2.882298 6.947120 7.461754 7.600282 8.829062 5.854433 8.695480 7.428305 0.000000 4.490197 4.320998 5.879998 2.837805 3.895258 2.143876 2.140770 5.004114 5.785120 4.481951 5.019266 2.756497 6.443941 4.945017 5.102891 6.261022 6.230101 7.330985 3.246735 1.078645 6.491895 5.434531 3.205418 8.539569 9.159462 5.790069 5.353637 6.668337 5.465009 4.082611 7.186394 7.094401 5.863712 4.457690 5.622839 6.043407 6.832511 7.058493 7.740920 7.046626 4.222158 0.000000 4.706518 3.276640 6.355908 7.123388 5.530483 7.000822 8.336058 5.577074 6.993012 4.745390 5.503255 6.459830 7.437111 3.289607 5.033008 4.102009 2.260329 4.046663 7.600102 7.539925 1.078777 2.177411 8.373424 3.782528 3.273604 4.884909 7.730321 7.222807 5.047310 5.311952 8.489154 6.960687 7.485555 5.412131 5.958560 3.238033 4.812621 2.748686 5.129234 3.711909 7.633392 7.494241 0.000000 4.178323 2.079830 6.374392 6.046497 5.068153 5.664496 6.477893 5.623368 7.147589 4.489937 5.370526 5.459078 7.775163 3.198989 4.336937 3.911122 3.304788 4.796736 6.449393 5.737529 2.242436 1.078061 6.882891 5.071393 5.236759 5.423682 7.548783 7.640775 5.291616 4.654358 8.854607 7.659884 7.563771 4.130263 5.424366 2.857828 4.454009 4.337216 5.800980 4.705046 6.860017 5.499346 2.742872 0.000000 7.386775 6.049388 8.525618 5.408104 5.232508 3.246772 2.157610 6.629733 6.957994 5.071562 7.533928 4.619820 6.648141 6.107563 8.501089 9.445924 7.386123 10.145294 2.197859 3.174917 8.075812 7.325542 1.079181 11.224209 11.429127 7.154581 6.702805 8.049332 5.501332 4.097254 7.199252 7.185454 5.607627 8.154546 9.096647 9.030383 10.267286 7.924825 10.688758 9.496020 2.755802 4.193758 9.124633 7.676448 0.000000 5.033691 6.239008 5.642728 8.004001 7.353897 9.080004 10.684033 6.644807 7.791542 7.466571 5.617826 8.021879 8.849510 6.334767 4.269967 2.849269 5.613064 2.206104 10.125839 9.526430 4.942555 5.404826 11.027284 1.090052 2.091938 6.216214 8.347880 7.488429 7.848083 8.315156 9.685193 8.558523 9.331370 4.951519 4.515001 3.154106 2.660408 5.833415 2.553753 3.088090 10.247030 9.072668 4.514620 5.538520 12.001550 0.000000 6.110971 6.451322 6.807360 9.035589 7.789667 9.712157 11.365978 7.137146 8.269060 7.497052 6.574554 8.752864 8.975157 6.261833 5.858366 4.464330 5.134329 3.504936 10.508793 10.338694 4.508310 5.468369 11.468906 2.115303 1.085791 6.379050 9.061024 7.989699 7.620805 8.356137 9.838580 8.409449 9.442741 6.595860 6.299440 4.331561 4.703425 5.044405 4.125573 3.719083 10.451406 10.104504 3.719083 5.812905 12.333075 2.432820 0.000000 4.853762 5.210270 5.504423 7.606186 6.155595 8.215322 10.002587 5.472270 6.570275 5.843359 5.146621 7.230304 7.172729 4.738854 4.998964 3.891948 3.590342 2.780612 8.923434 8.991182 3.386437 4.498441 9.969258 2.114573 1.087021 4.624901 7.429949 6.345660 5.865576 6.767053 8.048611 6.575542 7.635408 5.836265 5.490748 3.749892 4.537648 3.346528 3.525793 2.444724 8.771971 8.885219 2.903366 5.140274 10.816140 3.072368 1.850818 0.000000 C18H23N3O4 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 0 0 0 0 0 0 0 0 0 0 322.2102999999998 AuxInfo=1/0/N:25,13,24,9,18,16,21,17,23,19,15,22,10,20,14,8,11,12,7,6,5,3,4,2,1/CRV:1.3,3.3,7.3,8.3,9.3,10.3,12.3,14.3,15.3,17.3,18.3,19.2,22.1,23.1/rA:48OOO1O1NNN2CCCC3C3CC3CCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s8;s5;s1s3s8;s4s5s6;s9;s2s10;s1;s15;s14;s16;s6;s6s7;s17;s2s21;s7s19;s18;s24;s8;s9;s9;s10;s10;s13;s13;s13;s15;s15;s16;s16;s17;s18;s18;s19;s20;s21;s22;s23;s24;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3451506 0.1564930 0.1396520 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= 688 RedAO= T EigKep= 1.52D-06 NBF= 688 NBsUse= 688 1.00D-06 EigRej= -1.00D+00 NBFU= 688 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= 706 706 706 706 706 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1165.29003948427 -1165.29003948 1 1.160439452986e+03 -7.420581214517e+03 2.742822880626e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4954521600 LenX= 4953476932 LenY= 4952967850 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= 48. Will process 49 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 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. 14886 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 4954521600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 364. 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= 790000000 NMat= 144 IRICut= 360 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 5.48D-14 1.00D-09 XBig12= 2.17D+02 4.77D+00. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 5.48D-14 1.00D-09 XBig12= 4.11D+01 9.78D-01. 144 vectors produced by pass 2 Test12= 5.48D-14 1.00D-09 XBig12= 4.20D-01 4.91D-02. 144 vectors produced by pass 3 Test12= 5.48D-14 1.00D-09 XBig12= 1.57D-03 3.38D-03. 144 vectors produced by pass 4 Test12= 5.48D-14 1.00D-09 XBig12= 3.36D-06 1.11D-04. 121 vectors produced by pass 5 Test12= 5.48D-14 1.00D-09 XBig12= 5.37D-09 3.40D-06. 36 vectors produced by pass 6 Test12= 5.48D-14 1.00D-09 XBig12= 7.77D-12 2.11D-07. 3 vectors produced by pass 7 Test12= 5.48D-14 1.00D-09 XBig12= 1.08D-14 9.70D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 880 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 321.46 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 339.515 -1.609 300.732 -10.585 7.923 324.144 350.940 -9.022 330.018 -15.043 8.410 370.252 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT171219.800S Tue Jan 11 22:34:50 2022 -1.75241857e+00 -8.16714709e-01 2.52171614e+00 3.39514947e+02 -1.60904514e+00 3.00732058e+02 -1.05851236e+01 7.92254264e+00 3.24143694e+02 -15.0389 -7.6532 -0.0004 0.0007 0.0010 4.3566 17.5477 21.7146 33.6131 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.2528 20.7303 33.4733 38.3851 48.4990 56.3572 67.7301 75.4113 78.4797 86.4860 89.9363 97.8071 109.1405 112.3191 145.4962 174.8202 189.9684 208.6645 219.7503 250.2640 257.5653 268.2274 304.5995 338.6943 347.6032 358.9592 382.0341 397.6156 435.8449 478.6028 498.2004 524.2607 540.6835 610.2641 612.6098 639.8799 647.7662 658.4832 668.8780 705.8641 740.8158 750.8939 761.9979 765.1589 773.4930 789.6119 796.9832 841.6977 846.5297 856.0445 879.6730 888.6233 892.8340 899.6543 901.8586 918.9325 924.9177 944.7481 949.3209 960.8014 963.4686 972.3792 1001.3132 1020.5388 1033.1357 1035.8717 1060.2901 1064.9780 1078.4795 1091.5881 1099.3870 1117.6316 1121.6970 1134.1260 1156.7213 1158.5895 1179.9676 1203.7040 1227.2450 1235.0494 1244.0863 1252.1442 1273.5103 1275.2658 1287.5282 1292.5228 1310.5263 1315.4377 1321.0304 1322.8678 1339.1685 1358.8479 1376.4712 1387.0584 1392.5362 1395.6947 1407.6849 1410.2182 1412.6644 1443.3965 1453.4229 1463.5112 1478.9590 1480.3867 1481.8370 1489.4571 1490.3900 1497.2501 1505.1440 1527.4323 1547.0317 1631.2931 1688.1803 1692.9156 1732.1608 3007.6649 3020.9761 3028.4748 3056.2908 3058.7830 3065.0450 3075.2342 3076.8513 3082.1102 3089.7612 3091.5057 3105.9573 3109.3178 3118.7810 3133.4662 3156.0862 3198.4965 3237.8775 3242.6562 3247.7793 3260.3979 3271.6326 3283.1902 6.0303 5.2313 4.8841 4.4064 5.4755 5.3006 3.1546 4.1196 4.6134 3.8193 3.6652 3.1638 3.4786 5.1603 3.1519 2.0914 3.5682 6.3237 2.7194 3.9903 1.4277 3.9728 3.5249 4.0536 3.4233 3.6459 2.3371 4.1818 2.2683 5.7462 3.9560 3.2382 3.3991 3.9022 3.1436 4.3180 1.5674 3.7409 3.2842 5.2442 1.2227 1.5634 2.8115 2.2354 4.5012 1.9299 1.7135 1.3927 1.4426 3.0299 1.4047 2.0465 1.3826 2.0133 5.4529 6.2987 3.0056 1.3812 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AuxInfo=1/0/N:25,13,24,9,18,16,21,17,23,19,15,22,10,20,14,8,11,12,7,6,5,3,4,2,1/CRV:1.3,3.3,7.3,8.3,9.3,10.3,12.3,14.3,15.3,17.3,18.3,19.2,22.1,23.1/rA:48OOO1O1NNN2CCCC3C3CC3CCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s8;s5;s1s3s8;s4s5s6;s9;s2s10;s1;s15;s14;s16;s6;s6s7;s17;s2s21;s7s19;s18;s24;s8;s9;s9;s10;s10;s13;s13;s13;s15;s15;s16;s16;s17;s18;s18;s19;s20;s21;s22;s23;s24;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 11-Jan-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 138 C1[X(C18H23N3O4)] 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 0 0 0 0 0 0 0 0 0 0 322.2102999999998 AuxInfo=1/0/N:25,13,24,9,18,16,21,17,23,19,15,22,10,20,14,8,11,12,7,6,5,3,4,2,1/CRV:1.3,3.3,7.3,8.3,9.3,10.3,12.3,14.3,15.3,17.3,18.3,19.2,22.1,23.1/rA:48OOO1O1NNN2CCCC3C3CC3CCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s8;s5;s1s3s8;s4s5s6;s9;s2s10;s1;s15;s14;s16;s6;s6s7;s17;s2s21;s7s19;s18;s24;s8;s9;s9;s10;s10;s13;s13;s13;s15;s15;s16;s16;s17;s18;s18;s19;s20;s21;s22;s23;s24;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/pefurazoate/octanol/CONF342/o #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 pefurazoate CONF342 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 39 40 41 42 43 44 45 46 47 48 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 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 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 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 713 A 688 A 688 1084 713 92 92 2352.0851562176 48 48 48 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 -0.0583715785 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 3.172936 0.000000 2.259066 5.253435 0.000000 2.994760 4.450593 3.439185 0.000000 2.717280 3.110517 3.595132 2.275466 0.000000 4.227686 3.858529 5.340937 2.292579 2.370526 0.000000 6.053316 5.069583 7.376752 4.117416 4.539548 2.218094 0.000000 2.372140 3.905801 2.417631 2.730992 1.474160 3.711532 5.912837 0.000000 3.704904 5.363305 2.845086 3.167143 2.497975 4.306549 6.492257 1.533402 0.000000 3.489675 2.434943 4.736163 3.632968 1.482345 2.887157 4.711172 2.519120 3.585822 0.000000 1.331339 4.084509 1.212930 2.778286 2.507949 4.357880 6.415823 1.532363 2.551178 3.582334 0.000000 3.046203 3.631908 3.917947 1.223992 1.350586 1.432707 3.581839 2.410189 3.089615 2.518604 2.966043 0.000000 4.911344 5.838445 4.328405 4.151291 3.003072 4.595901 6.670805 2.544703 1.528701 3.622173 3.909056 3.732189 0.000000 3.169321 1.371562 4.842497 4.385717 2.472300 3.886983 5.485406 3.100293 4.475216 1.487063 3.674436 3.446268 4.754286 0.000000 1.460544 4.008139 2.762264 3.964870 4.149534 5.358193 6.935282 3.754788 4.951301 4.868955 2.412073 4.271350 6.267266 4.317592 0.000000 2.434378 4.134287 3.699950 5.318546 5.009140 6.431137 7.974564 4.553647 5.849925 5.375601 3.373654 5.410027 7.043258 4.449404 1.518631 0.000000 3.667182 2.234565 5.153372 5.484056 3.536582 5.226281 6.836905 3.700973 5.037928 2.616831 4.130163 4.652207 5.289746 1.360568 4.615887 4.321593 0.000000 2.988525 4.789592 3.529777 5.923229 5.270265 7.114939 8.896809 4.467768 5.606511 5.579373 3.424857 5.953260 6.721413 4.685815 2.555042 1.537721 4.218050 0.000000 5.389822 4.555172 6.384759 3.483540 3.071573 1.390501 2.259561 4.437960 4.802770 3.160684 5.397200 2.543005 4.640704 4.378581 6.621106 7.597006 5.679687 8.158191 0.000000 4.808516 4.278961 6.124784 2.913835 3.560650 1.372575 1.310879 4.843503 5.519969 3.995661 5.186117 2.478668 5.935824 4.702141 5.666667 6.772843 6.049403 7.698339 2.219641 0.000000 3.959265 2.236508 5.742967 6.150920 4.527448 5.927703 7.285918 4.729375 6.179745 3.719546 4.769956 5.429396 6.613188 2.242736 4.502473 3.871464 1.435430 4.001156 6.525757 6.490025 0.000000 3.663490 1.367818 5.767099 5.577167 4.283424 5.205052 6.309078 4.783670 6.296834 3.593788 4.711421 4.885876 6.837642 2.203834 4.123653 3.753353 2.234145 4.378488 5.916566 5.528586 1.357657 0.000000 6.348010 5.213550 7.509740 4.369626 4.300017 2.190630 1.385378 5.704638 6.118587 4.288426 6.519376 3.592428 5.987427 5.312073 7.442417 8.426211 6.636178 9.151286 1.364430 2.150390 7.307422 6.524653 0.000000 4.360738 5.498930 4.989286 7.338084 6.479081 8.333179 10.033577 5.744553 6.898135 6.533358 4.862718 7.259327 7.874845 5.429540 3.883125 2.521161 4.648579 1.501368 9.307597 8.893119 4.138023 4.748220 10.269676 0.000000 5.066923 5.637330 5.740536 7.977311 6.763576 8.724732 10.444310 6.071739 7.209630 6.563128 5.490976 7.718550 7.966528 5.391619 4.892354 3.582210 4.342873 2.516253 9.547888 9.385238 3.860051 4.790424 10.540936 1.332617 0.000000 2.722647 3.792719 2.904935 3.768605 2.062050 4.432535 6.589058 1.094352 2.145550 2.458161 2.087297 3.278378 2.749711 2.740476 4.047544 4.487750 2.978621 4.134156 5.010221 5.587407 4.128344 4.474271 6.289377 5.226612 5.345776 0.000000 3.932877 5.769754 2.987764 2.614460 2.778503 4.038987 6.117737 2.155698 1.092662 4.094077 2.824495 2.861105 2.169721 5.073617 5.074546 6.191829 5.813449 6.145723 4.617394 5.137495 6.865394 6.795082 5.843031 7.532366 7.983967 3.047960 0.000000 3.984168 6.014097 2.559742 3.951408 3.412981 5.336279 7.526938 2.133451 1.091972 4.429441 2.690842 4.044361 2.161806 5.103282 5.046901 5.834240 5.436278 5.360940 5.890201 6.500660 6.527949 6.785914 7.201492 6.618444 6.945638 2.462655 1.754460 0.000000 4.198288 3.325766 5.071872 4.339062 2.096534 3.668684 5.496234 2.719236 3.471606 1.090556 4.030348 3.270630 3.116072 2.113685 5.611010 6.020936 2.796010 5.968214 3.646219 4.889054 4.124729 4.308625 4.849703 6.843435 6.713069 2.385257 4.163353 4.249290 0.000000 4.233899 2.627585 5.609808 3.863983 2.109549 2.432295 3.900622 3.426829 4.350714 1.086295 4.444163 2.649668 4.244321 2.111752 5.544944 6.116276 3.340170 6.492400 2.413518 3.423200 4.261331 3.897579 3.382244 7.424670 7.459803 3.517150 4.684650 5.296028 1.759273 0.000000 5.814853 6.917832 4.915793 4.804703 4.004619 5.359404 7.342547 3.490297 2.166357 4.687237 4.707354 4.549533 1.093319 5.847283 7.107542 7.938238 6.359887 7.558871 5.315131 6.665084 7.688258 7.924856 6.610801 8.727686 8.835691 3.746708 2.501731 2.498592 4.156298 5.235574 0.000000 5.121631 5.792929 4.647170 4.922564 3.366015 5.219075 7.295576 2.809971 2.180294 3.613005 4.190807 4.371792 1.094944 4.559717 6.476136 7.029940 4.842989 6.533070 5.210101 6.578641 6.226524 6.653718 6.563728 7.532323 7.454104 2.566181 3.084771 2.519393 2.864216 4.344999 1.767448 0.000000 5.086029 5.530562 4.907891 3.925768 2.708356 3.862831 5.809690 2.827614 2.183747 3.175907 4.284953 3.295196 1.093630 4.517507 6.504796 7.337410 5.258477 7.201868 3.682154 5.218840 6.576889 6.658409 5.009467 8.357546 8.439552 3.133898 2.538824 3.080957 2.714887 3.551797 1.763864 1.771349 0.000000 2.035056 3.966583 3.582921 3.896655 4.403467 5.121727 6.411171 4.335917 5.545897 5.102356 3.129479 4.245526 6.827072 4.575846 1.090500 2.168359 5.068841 3.503299 6.449371 5.168261 4.821703 4.139742 7.095506 4.684639 5.690705 4.754844 5.523446 5.791756 5.984832 5.590497 7.678386 7.128826 6.917195 0.000000 2.089970 5.017438 2.335963 4.127545 4.642369 5.880474 7.519286 4.004060 4.931862 5.570081 2.490945 4.680902 6.370730 5.192318 1.089828 2.177776 5.472176 2.831082 7.161263 6.216767 5.473993 5.189869 8.024558 4.221509 5.333386 4.398356 4.948376 4.856238 6.230251 6.290768 7.087955 6.653325 6.730893 1.779050 0.000000 2.674259 3.377562 4.404239 5.487219 4.910569 6.208149 7.612619 4.721326 6.155276 5.000061 3.806386 5.365329 7.196852 3.873236 2.142215 1.093593 3.706419 2.165091 7.300279 6.499579 3.001359 2.774907 8.053958 2.753333 3.522250 4.560245 6.553552 6.285185 5.694606 5.647393 8.171808 7.121670 7.364536 2.464380 3.066723 0.000000 3.362709 5.014289 4.426920 6.069825 6.011056 7.264219 8.666324 5.565195 6.802112 6.418922 4.279385 6.283245 8.058870 5.473367 2.120136 1.096148 5.335170 2.172748 8.487747 7.463066 4.720142 4.517881 9.237592 2.771967 3.987825 5.555741 7.063497 6.734456 7.100882 7.107771 8.920131 8.080208 8.365473 2.470625 2.493703 1.762977 0.000000 4.237576 3.274682 5.310556 5.996106 3.913974 5.835223 7.572641 3.815580 4.944031 3.023714 4.411726 5.173785 5.018912 2.176584 5.234773 4.896183 1.079276 4.458362 6.163057 6.803698 2.260650 3.282129 7.223216 4.793592 4.284854 2.874317 5.856383 5.219530 2.804210 3.846661 6.031965 4.376948 5.116702 5.836047 5.964923 4.427489 5.924714 0.000000 3.353252 5.674352 3.211898 6.067982 5.690500 7.552128 9.399706 4.694653 5.606830 6.219490 3.492478 6.286077 6.835344 5.511743 2.779697 2.156443 5.135457 1.097514 8.638252 8.150842 5.058131 5.395712 9.669618 2.134476 3.213889 4.482593 6.066706 5.190948 6.568495 7.163925 7.558403 6.718611 7.429612 3.788296 2.612464 3.061580 2.500292 5.284798 0.000000 2.649189 4.300330 3.152007 5.466306 4.494053 6.529363 8.429514 3.629064 4.771721 4.729141 2.867941 5.351548 5.765946 3.923738 2.793305 2.167916 3.414181 1.094274 7.460765 7.269520 3.522765 4.062955 8.534936 2.133830 2.636005 3.140558 5.435547 4.560626 5.000230 5.708173 6.629127 5.501902 6.256088 3.784844 3.154757 2.521886 3.074779 3.522734 1.763265 0.000000 5.613197 4.850598 6.381423 3.861058 3.005670 2.163198 3.319353 4.229852 4.394466 2.972664 5.426913 2.861995 3.924528 4.365645 6.959161 7.867544 5.551529 8.233480 1.076785 3.244137 6.583727 6.186317 2.238677 9.356205 9.490841 4.685738 4.345134 5.476712 3.131123 2.361195 4.555618 4.430662 2.882298 6.947120 7.461754 7.600282 8.829062 5.854433 8.695480 7.428305 0.000000 4.490197 4.320998 5.879998 2.837805 3.895258 2.143876 2.140770 5.004114 5.785120 4.481951 5.019266 2.756497 6.443941 4.945017 5.102891 6.261022 6.230101 7.330985 3.246735 1.078645 6.491895 5.434531 3.205418 8.539569 9.159462 5.790069 5.353637 6.668337 5.465009 4.082611 7.186394 7.094401 5.863712 4.457690 5.622839 6.043407 6.832511 7.058493 7.740920 7.046626 4.222158 0.000000 4.706518 3.276640 6.355908 7.123388 5.530483 7.000822 8.336058 5.577074 6.993012 4.745390 5.503255 6.459830 7.437111 3.289607 5.033008 4.102009 2.260329 4.046663 7.600102 7.539925 1.078777 2.177411 8.373424 3.782528 3.273604 4.884909 7.730321 7.222807 5.047310 5.311952 8.489154 6.960687 7.485555 5.412131 5.958560 3.238033 4.812621 2.748686 5.129234 3.711909 7.633392 7.494241 0.000000 4.178323 2.079830 6.374392 6.046497 5.068153 5.664496 6.477893 5.623368 7.147589 4.489937 5.370526 5.459078 7.775163 3.198989 4.336937 3.911122 3.304788 4.796736 6.449393 5.737529 2.242436 1.078061 6.882891 5.071393 5.236759 5.423682 7.548783 7.640775 5.291616 4.654358 8.854607 7.659884 7.563771 4.130263 5.424366 2.857828 4.454009 4.337216 5.800980 4.705046 6.860017 5.499346 2.742872 0.000000 7.386775 6.049388 8.525618 5.408104 5.232508 3.246772 2.157610 6.629733 6.957994 5.071562 7.533928 4.619820 6.648141 6.107563 8.501089 9.445924 7.386123 10.145294 2.197859 3.174917 8.075812 7.325542 1.079181 11.224209 11.429127 7.154581 6.702805 8.049332 5.501332 4.097254 7.199252 7.185454 5.607627 8.154546 9.096647 9.030383 10.267286 7.924825 10.688758 9.496020 2.755802 4.193758 9.124633 7.676448 0.000000 5.033691 6.239008 5.642728 8.004001 7.353897 9.080004 10.684033 6.644807 7.791542 7.466571 5.617826 8.021879 8.849510 6.334767 4.269967 2.849269 5.613064 2.206104 10.125839 9.526430 4.942555 5.404826 11.027284 1.090052 2.091938 6.216214 8.347880 7.488429 7.848083 8.315156 9.685193 8.558523 9.331370 4.951519 4.515001 3.154106 2.660408 5.833415 2.553753 3.088090 10.247030 9.072668 4.514620 5.538520 12.001550 0.000000 6.110971 6.451322 6.807360 9.035589 7.789667 9.712157 11.365978 7.137146 8.269060 7.497052 6.574554 8.752864 8.975157 6.261833 5.858366 4.464330 5.134329 3.504936 10.508793 10.338694 4.508310 5.468369 11.468906 2.115303 1.085791 6.379050 9.061024 7.989699 7.620805 8.356137 9.838580 8.409449 9.442741 6.595860 6.299440 4.331561 4.703425 5.044405 4.125573 3.719083 10.451406 10.104504 3.719083 5.812905 12.333075 2.432820 0.000000 4.853762 5.210270 5.504423 7.606186 6.155595 8.215322 10.002587 5.472270 6.570275 5.843359 5.146621 7.230304 7.172729 4.738854 4.998964 3.891948 3.590342 2.780612 8.923434 8.991182 3.386437 4.498441 9.969258 2.114573 1.087021 4.624901 7.429949 6.345660 5.865576 6.767053 8.048611 6.575542 7.635408 5.836265 5.490748 3.749892 4.537648 3.346528 3.525793 2.444724 8.771971 8.885219 2.903366 5.140274 10.816140 3.072368 1.850818 0.000000 C18H23N3O4 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 0 0 0 0 0 0 0 0 0 0 322.2102999999998 AuxInfo=1/0/N:25,13,24,9,18,16,21,17,23,19,15,22,10,20,14,8,11,12,7,6,5,3,4,2,1/CRV:1.3,3.3,7.3,8.3,9.3,10.3,12.3,14.3,15.3,17.3,18.3,19.2,22.1,23.1/rA:48OOO1O1NNN2CCCC3C3CC3CCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s8;s5;s1s3s8;s4s5s6;s9;s2s10;s1;s15;s14;s16;s6;s6s7;s17;s2s21;s7s19;s18;s24;s8;s9;s9;s10;s10;s13;s13;s13;s15;s15;s16;s16;s17;s18;s18;s19;s20;s21;s22;s23;s24;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3451506 0.1564930 0.1396520 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= 688 RedAO= T EigKep= 1.52D-06 NBF= 688 NBsUse= 688 1.00D-06 EigRej= -1.00D+00 NBFU= 688 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= 706 706 706 706 706 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1165.29003948418 -1165.29003948415 0.000000000027 -1165.29003948 2 1.160439453422e+03 -7.420581212639e+03 2.742822878310e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4954521600 LenX= 4953476932 LenY= 4952967850 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. PT2196.300S Tue Jan 11 22:36:13 2022 GINC-DEPAZ06 PAULAPLA 11-Jan-2022 0 Wavefunction pefurazoate CONF342 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1165.2900395 RMSD=2.973e-09 Dipole=-1.3333577,-0.8704418,2.7498248 Quadrupole=-12.4901262,15.2788608,-2.7887346,-16.7004991,-4.2022606,9.597221 PG=C01 [X(C18H23N3O4)] 0 -0.2941618755 -1.1426658836 -1.0085778457 0 1.538293941 -0.6285694251 1.5301887602 0 -2.1830233713 -0.728791391 -2.1766059849 0 0.4418179591 1.4928783546 -2.2254707057 0 -0.2149188067 1.3982656601 -0.0488927872 0 1.7720404652 2.5304223653 -0.6730768366 0 3.87029698 3.2437400826 -0.7649484043 0 -1.5101430045 0.8132660212 -0.440451325 0 -2.466964162 1.8581519142 -1.0269909952 0 0.1320162768 1.3543899536 1.3916134317 0 -1.3643820698 -0.4216189146 -1.3359683794 0 0.6211183735 1.762549833 -1.0450956989 0 -2.7573561634 2.9965320795 -0.0488850305 0 0.3569644747 -0.0297185136 1.8865865831 0 -0.0419922901 -2.4065468207 -1.6957481594 0 -0.2855333811 -3.5623001167 -0.7411999732 0 -0.3795283356 -0.8831486522 2.6484139618 0 -1.7361051576 -3.6441656993 -0.2374878161 0 1.8294994191 3.6858934924 0.0983362441 0 3.0309448074 2.3266127077 -1.1806042915 0 0.3891125703 -2.0888383074 2.774763643 0 1.5357391793 -1.881957434 2.0778552804 0 3.1262847207 4.1039788205 0.0260681311 0 -1.9453850815 -4.8007827075 0.6966131869 0 -2.3369435034 -4.6994137286 1.966366732 0 -1.9518835054 0.4213722259 0.4809018894 0 -2.0468774793 2.2478063807 -1.9573709587 0 -3.3941529397 1.3442972029 -1.2890529384 0 -0.6860934017 1.8074902801 1.9526026855 0 1.0246542548 1.9480591916 1.5670850394 0 -3.4522947098 3.7127826511 -0.4954181424 0 -3.211473891 2.6222404734 0.8744703103 0 -1.8479297482 3.5424478275 0.2174737813 0 1.0039802537 -2.3564194027 -2.000083219 0 -0.6737433024 -2.4650423418 -2.5818593733 0 0.3937903952 -3.4718051876 0.111018254 0 -0.019846493 -4.4837953813 -1.272046261 0 -1.3522627935 -0.6774637621 3.068316054 0 -2.4033522942 -3.7478065733 -1.1026911058 0 -2.0056561465 -2.7114530424 0.267313023 0 0.9577474166 4.0928809354 0.5819432684 0 3.2510969517 1.4894228354 -1.8241272355 0 0.1152646012 -2.9899430438 3.3008595321 0 2.4077695069 -2.4848583117 1.8821777465 0 3.5670902792 4.9742744558 0.487487591 0 -1.7401810711 -5.7880722583 0.2826506518 0 -2.4636715436 -5.5751524375 2.5956227407 0 -2.5491528939 -3.7346637153 2.4200615761 Gaussian 16 11-Jan-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 138 C1[X(C18H23N3O4)] 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 0 0 0 0 0 0 0 0 0 0 322.2102999999998 AuxInfo=1/0/N:25,13,24,9,18,16,21,17,23,19,15,22,10,20,14,8,11,12,7,6,5,3,4,2,1/CRV:1.3,3.3,7.3,8.3,9.3,10.3,12.3,14.3,15.3,17.3,18.3,19.2,22.1,23.1/rA:48OOO1O1NNN2CCCC3C3CC3CCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s8;s5;s1s3s8;s4s5s6;s9;s2s10;s1;s15;s14;s16;s6;s6s7;s17;s2s21;s7s19;s18;s24;s8;s9;s9;s10;s10;s13;s13;s13;s15;s15;s16;s16;s17;s18;s18;s19;s20;s21;s22;s23;s24;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/pefurazoate/octanol/CONF342/o #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 pefurazoate CONF342 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 39 40 41 42 43 44 45 46 47 48 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 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 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 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 713 A 688 A 688 1084 713 92 92 2352.0851562176 48 48 48 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 -0.0583715785 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 3.172936 0.000000 2.259066 5.253435 0.000000 2.994760 4.450593 3.439185 0.000000 2.717280 3.110517 3.595132 2.275466 0.000000 4.227686 3.858529 5.340937 2.292579 2.370526 0.000000 6.053316 5.069583 7.376752 4.117416 4.539548 2.218094 0.000000 2.372140 3.905801 2.417631 2.730992 1.474160 3.711532 5.912837 0.000000 3.704904 5.363305 2.845086 3.167143 2.497975 4.306549 6.492257 1.533402 0.000000 3.489675 2.434943 4.736163 3.632968 1.482345 2.887157 4.711172 2.519120 3.585822 0.000000 1.331339 4.084509 1.212930 2.778286 2.507949 4.357880 6.415823 1.532363 2.551178 3.582334 0.000000 3.046203 3.631908 3.917947 1.223992 1.350586 1.432707 3.581839 2.410189 3.089615 2.518604 2.966043 0.000000 4.911344 5.838445 4.328405 4.151291 3.003072 4.595901 6.670805 2.544703 1.528701 3.622173 3.909056 3.732189 0.000000 3.169321 1.371562 4.842497 4.385717 2.472300 3.886983 5.485406 3.100293 4.475216 1.487063 3.674436 3.446268 4.754286 0.000000 1.460544 4.008139 2.762264 3.964870 4.149534 5.358193 6.935282 3.754788 4.951301 4.868955 2.412073 4.271350 6.267266 4.317592 0.000000 2.434378 4.134287 3.699950 5.318546 5.009140 6.431137 7.974564 4.553647 5.849925 5.375601 3.373654 5.410027 7.043258 4.449404 1.518631 0.000000 3.667182 2.234565 5.153372 5.484056 3.536582 5.226281 6.836905 3.700973 5.037928 2.616831 4.130163 4.652207 5.289746 1.360568 4.615887 4.321593 0.000000 2.988525 4.789592 3.529777 5.923229 5.270265 7.114939 8.896809 4.467768 5.606511 5.579373 3.424857 5.953260 6.721413 4.685815 2.555042 1.537721 4.218050 0.000000 5.389822 4.555172 6.384759 3.483540 3.071573 1.390501 2.259561 4.437960 4.802770 3.160684 5.397200 2.543005 4.640704 4.378581 6.621106 7.597006 5.679687 8.158191 0.000000 4.808516 4.278961 6.124784 2.913835 3.560650 1.372575 1.310879 4.843503 5.519969 3.995661 5.186117 2.478668 5.935824 4.702141 5.666667 6.772843 6.049403 7.698339 2.219641 0.000000 3.959265 2.236508 5.742967 6.150920 4.527448 5.927703 7.285918 4.729375 6.179745 3.719546 4.769956 5.429396 6.613188 2.242736 4.502473 3.871464 1.435430 4.001156 6.525757 6.490025 0.000000 3.663490 1.367818 5.767099 5.577167 4.283424 5.205052 6.309078 4.783670 6.296834 3.593788 4.711421 4.885876 6.837642 2.203834 4.123653 3.753353 2.234145 4.378488 5.916566 5.528586 1.357657 0.000000 6.348010 5.213550 7.509740 4.369626 4.300017 2.190630 1.385378 5.704638 6.118587 4.288426 6.519376 3.592428 5.987427 5.312073 7.442417 8.426211 6.636178 9.151286 1.364430 2.150390 7.307422 6.524653 0.000000 4.360738 5.498930 4.989286 7.338084 6.479081 8.333179 10.033577 5.744553 6.898135 6.533358 4.862718 7.259327 7.874845 5.429540 3.883125 2.521161 4.648579 1.501368 9.307597 8.893119 4.138023 4.748220 10.269676 0.000000 5.066923 5.637330 5.740536 7.977311 6.763576 8.724732 10.444310 6.071739 7.209630 6.563128 5.490976 7.718550 7.966528 5.391619 4.892354 3.582210 4.342873 2.516253 9.547888 9.385238 3.860051 4.790424 10.540936 1.332617 0.000000 2.722647 3.792719 2.904935 3.768605 2.062050 4.432535 6.589058 1.094352 2.145550 2.458161 2.087297 3.278378 2.749711 2.740476 4.047544 4.487750 2.978621 4.134156 5.010221 5.587407 4.128344 4.474271 6.289377 5.226612 5.345776 0.000000 3.932877 5.769754 2.987764 2.614460 2.778503 4.038987 6.117737 2.155698 1.092662 4.094077 2.824495 2.861105 2.169721 5.073617 5.074546 6.191829 5.813449 6.145723 4.617394 5.137495 6.865394 6.795082 5.843031 7.532366 7.983967 3.047960 0.000000 3.984168 6.014097 2.559742 3.951408 3.412981 5.336279 7.526938 2.133451 1.091972 4.429441 2.690842 4.044361 2.161806 5.103282 5.046901 5.834240 5.436278 5.360940 5.890201 6.500660 6.527949 6.785914 7.201492 6.618444 6.945638 2.462655 1.754460 0.000000 4.198288 3.325766 5.071872 4.339062 2.096534 3.668684 5.496234 2.719236 3.471606 1.090556 4.030348 3.270630 3.116072 2.113685 5.611010 6.020936 2.796010 5.968214 3.646219 4.889054 4.124729 4.308625 4.849703 6.843435 6.713069 2.385257 4.163353 4.249290 0.000000 4.233899 2.627585 5.609808 3.863983 2.109549 2.432295 3.900622 3.426829 4.350714 1.086295 4.444163 2.649668 4.244321 2.111752 5.544944 6.116276 3.340170 6.492400 2.413518 3.423200 4.261331 3.897579 3.382244 7.424670 7.459803 3.517150 4.684650 5.296028 1.759273 0.000000 5.814853 6.917832 4.915793 4.804703 4.004619 5.359404 7.342547 3.490297 2.166357 4.687237 4.707354 4.549533 1.093319 5.847283 7.107542 7.938238 6.359887 7.558871 5.315131 6.665084 7.688258 7.924856 6.610801 8.727686 8.835691 3.746708 2.501731 2.498592 4.156298 5.235574 0.000000 5.121631 5.792929 4.647170 4.922564 3.366015 5.219075 7.295576 2.809971 2.180294 3.613005 4.190807 4.371792 1.094944 4.559717 6.476136 7.029940 4.842989 6.533070 5.210101 6.578641 6.226524 6.653718 6.563728 7.532323 7.454104 2.566181 3.084771 2.519393 2.864216 4.344999 1.767448 0.000000 5.086029 5.530562 4.907891 3.925768 2.708356 3.862831 5.809690 2.827614 2.183747 3.175907 4.284953 3.295196 1.093630 4.517507 6.504796 7.337410 5.258477 7.201868 3.682154 5.218840 6.576889 6.658409 5.009467 8.357546 8.439552 3.133898 2.538824 3.080957 2.714887 3.551797 1.763864 1.771349 0.000000 2.035056 3.966583 3.582921 3.896655 4.403467 5.121727 6.411171 4.335917 5.545897 5.102356 3.129479 4.245526 6.827072 4.575846 1.090500 2.168359 5.068841 3.503299 6.449371 5.168261 4.821703 4.139742 7.095506 4.684639 5.690705 4.754844 5.523446 5.791756 5.984832 5.590497 7.678386 7.128826 6.917195 0.000000 2.089970 5.017438 2.335963 4.127545 4.642369 5.880474 7.519286 4.004060 4.931862 5.570081 2.490945 4.680902 6.370730 5.192318 1.089828 2.177776 5.472176 2.831082 7.161263 6.216767 5.473993 5.189869 8.024558 4.221509 5.333386 4.398356 4.948376 4.856238 6.230251 6.290768 7.087955 6.653325 6.730893 1.779050 0.000000 2.674259 3.377562 4.404239 5.487219 4.910569 6.208149 7.612619 4.721326 6.155276 5.000061 3.806386 5.365329 7.196852 3.873236 2.142215 1.093593 3.706419 2.165091 7.300279 6.499579 3.001359 2.774907 8.053958 2.753333 3.522250 4.560245 6.553552 6.285185 5.694606 5.647393 8.171808 7.121670 7.364536 2.464380 3.066723 0.000000 3.362709 5.014289 4.426920 6.069825 6.011056 7.264219 8.666324 5.565195 6.802112 6.418922 4.279385 6.283245 8.058870 5.473367 2.120136 1.096148 5.335170 2.172748 8.487747 7.463066 4.720142 4.517881 9.237592 2.771967 3.987825 5.555741 7.063497 6.734456 7.100882 7.107771 8.920131 8.080208 8.365473 2.470625 2.493703 1.762977 0.000000 4.237576 3.274682 5.310556 5.996106 3.913974 5.835223 7.572641 3.815580 4.944031 3.023714 4.411726 5.173785 5.018912 2.176584 5.234773 4.896183 1.079276 4.458362 6.163057 6.803698 2.260650 3.282129 7.223216 4.793592 4.284854 2.874317 5.856383 5.219530 2.804210 3.846661 6.031965 4.376948 5.116702 5.836047 5.964923 4.427489 5.924714 0.000000 3.353252 5.674352 3.211898 6.067982 5.690500 7.552128 9.399706 4.694653 5.606830 6.219490 3.492478 6.286077 6.835344 5.511743 2.779697 2.156443 5.135457 1.097514 8.638252 8.150842 5.058131 5.395712 9.669618 2.134476 3.213889 4.482593 6.066706 5.190948 6.568495 7.163925 7.558403 6.718611 7.429612 3.788296 2.612464 3.061580 2.500292 5.284798 0.000000 2.649189 4.300330 3.152007 5.466306 4.494053 6.529363 8.429514 3.629064 4.771721 4.729141 2.867941 5.351548 5.765946 3.923738 2.793305 2.167916 3.414181 1.094274 7.460765 7.269520 3.522765 4.062955 8.534936 2.133830 2.636005 3.140558 5.435547 4.560626 5.000230 5.708173 6.629127 5.501902 6.256088 3.784844 3.154757 2.521886 3.074779 3.522734 1.763265 0.000000 5.613197 4.850598 6.381423 3.861058 3.005670 2.163198 3.319353 4.229852 4.394466 2.972664 5.426913 2.861995 3.924528 4.365645 6.959161 7.867544 5.551529 8.233480 1.076785 3.244137 6.583727 6.186317 2.238677 9.356205 9.490841 4.685738 4.345134 5.476712 3.131123 2.361195 4.555618 4.430662 2.882298 6.947120 7.461754 7.600282 8.829062 5.854433 8.695480 7.428305 0.000000 4.490197 4.320998 5.879998 2.837805 3.895258 2.143876 2.140770 5.004114 5.785120 4.481951 5.019266 2.756497 6.443941 4.945017 5.102891 6.261022 6.230101 7.330985 3.246735 1.078645 6.491895 5.434531 3.205418 8.539569 9.159462 5.790069 5.353637 6.668337 5.465009 4.082611 7.186394 7.094401 5.863712 4.457690 5.622839 6.043407 6.832511 7.058493 7.740920 7.046626 4.222158 0.000000 4.706518 3.276640 6.355908 7.123388 5.530483 7.000822 8.336058 5.577074 6.993012 4.745390 5.503255 6.459830 7.437111 3.289607 5.033008 4.102009 2.260329 4.046663 7.600102 7.539925 1.078777 2.177411 8.373424 3.782528 3.273604 4.884909 7.730321 7.222807 5.047310 5.311952 8.489154 6.960687 7.485555 5.412131 5.958560 3.238033 4.812621 2.748686 5.129234 3.711909 7.633392 7.494241 0.000000 4.178323 2.079830 6.374392 6.046497 5.068153 5.664496 6.477893 5.623368 7.147589 4.489937 5.370526 5.459078 7.775163 3.198989 4.336937 3.911122 3.304788 4.796736 6.449393 5.737529 2.242436 1.078061 6.882891 5.071393 5.236759 5.423682 7.548783 7.640775 5.291616 4.654358 8.854607 7.659884 7.563771 4.130263 5.424366 2.857828 4.454009 4.337216 5.800980 4.705046 6.860017 5.499346 2.742872 0.000000 7.386775 6.049388 8.525618 5.408104 5.232508 3.246772 2.157610 6.629733 6.957994 5.071562 7.533928 4.619820 6.648141 6.107563 8.501089 9.445924 7.386123 10.145294 2.197859 3.174917 8.075812 7.325542 1.079181 11.224209 11.429127 7.154581 6.702805 8.049332 5.501332 4.097254 7.199252 7.185454 5.607627 8.154546 9.096647 9.030383 10.267286 7.924825 10.688758 9.496020 2.755802 4.193758 9.124633 7.676448 0.000000 5.033691 6.239008 5.642728 8.004001 7.353897 9.080004 10.684033 6.644807 7.791542 7.466571 5.617826 8.021879 8.849510 6.334767 4.269967 2.849269 5.613064 2.206104 10.125839 9.526430 4.942555 5.404826 11.027284 1.090052 2.091938 6.216214 8.347880 7.488429 7.848083 8.315156 9.685193 8.558523 9.331370 4.951519 4.515001 3.154106 2.660408 5.833415 2.553753 3.088090 10.247030 9.072668 4.514620 5.538520 12.001550 0.000000 6.110971 6.451322 6.807360 9.035589 7.789667 9.712157 11.365978 7.137146 8.269060 7.497052 6.574554 8.752864 8.975157 6.261833 5.858366 4.464330 5.134329 3.504936 10.508793 10.338694 4.508310 5.468369 11.468906 2.115303 1.085791 6.379050 9.061024 7.989699 7.620805 8.356137 9.838580 8.409449 9.442741 6.595860 6.299440 4.331561 4.703425 5.044405 4.125573 3.719083 10.451406 10.104504 3.719083 5.812905 12.333075 2.432820 0.000000 4.853762 5.210270 5.504423 7.606186 6.155595 8.215322 10.002587 5.472270 6.570275 5.843359 5.146621 7.230304 7.172729 4.738854 4.998964 3.891948 3.590342 2.780612 8.923434 8.991182 3.386437 4.498441 9.969258 2.114573 1.087021 4.624901 7.429949 6.345660 5.865576 6.767053 8.048611 6.575542 7.635408 5.836265 5.490748 3.749892 4.537648 3.346528 3.525793 2.444724 8.771971 8.885219 2.903366 5.140274 10.816140 3.072368 1.850818 0.000000 C18H23N3O4 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 0 0 0 0 0 0 0 0 0 0 322.2102999999998 AuxInfo=1/0/N:25,13,24,9,18,16,21,17,23,19,15,22,10,20,14,8,11,12,7,6,5,3,4,2,1/CRV:1.3,3.3,7.3,8.3,9.3,10.3,12.3,14.3,15.3,17.3,18.3,19.2,22.1,23.1/rA:48OOO1O1NNN2CCCC3C3CC3CCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s8;s5;s1s3s8;s4s5s6;s9;s2s10;s1;s15;s14;s16;s6;s6s7;s17;s2s21;s7s19;s18;s24;s8;s9;s9;s10;s10;s13;s13;s13;s15;s15;s16;s16;s17;s18;s18;s19;s20;s21;s22;s23;s24;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3451506 0.1564930 0.1396520 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= 688 RedAO= T EigKep= 1.52D-06 NBF= 688 NBsUse= 688 1.00D-06 EigRej= -1.00D+00 NBFU= 688 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= 706 706 706 706 706 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1165.29003948418 -1165.29003948413 0.000000000056 -1165.29003948 2 1.160439453422e+03 -7.420581212639e+03 2.742822878311e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4954521600 LenX= 4953476932 LenY= 4952967850 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 4.9377 251.10 0.1050 0.000 91 93 -0.11444 92 93 0.69023 -1165.10858196 2 Singlet-A 5.2011 238.38 0.0403 0.000 91 93 0.67975 92 93 0.12141 3 Singlet-A 5.4987 225.48 0.0586 0.000 92 94 0.63355 92 95 -0.28308 4 Singlet-A 5.6853 218.08 0.1388 0.000 89 93 0.46843 92 94 -0.13839 92 95 -0.44791 92 96 -0.11853 5 Singlet-A 5.7498 215.63 0.0426 0.000 85 94 -0.10587 85 95 0.11153 87 93 0.12126 88 93 0.13405 89 93 0.29445 89 94 -0.25186 89 95 0.22344 89 97 -0.10863 92 94 0.17086 92 95 0.28995 92 96 0.20331 92 97 0.14939 6 Singlet-A 5.7781 214.58 0.0100 0.000 83 93 0.23297 87 93 0.36999 88 93 0.39526 89 94 0.18711 89 95 -0.13740 91 94 -0.13178 7 Singlet-A 5.8189 213.07 0.0211 0.000 85 94 0.11741 85 95 -0.11767 88 93 -0.10632 89 93 0.27641 89 94 0.26867 89 95 -0.24187 89 97 0.10972 92 96 0.34790 92 97 0.20674 8 Singlet-A 5.8293 212.69 0.0011 0.000 90 93 0.65942 90 94 -0.10531 92 96 -0.18436 9 Singlet-A 5.8658 211.37 0.0530 0.000 83 93 0.10464 88 93 0.11095 89 93 -0.20302 90 93 0.15978 91 94 0.32474 92 94 -0.12610 92 95 -0.25476 92 96 0.43484 10 Singlet-A 5.9065 209.91 0.0031 0.000 91 94 0.45351 92 96 -0.28232 92 97 0.40379 PT64424.800S Tue Jan 11 23:14:46 2022 GINC-DEPAZ06 PAULAPLA 11-Jan-2022 0 Electronic spectrum pefurazoate CONF342 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1165.2900395 RMSD=2.995e-09 PG=C01 [X(C18H23N3O4)] 0 -0.2941618755 -1.1426658836 -1.0085778457 0 1.538293941 -0.6285694251 1.5301887602 0 -2.1830233713 -0.728791391 -2.1766059849 0 0.4418179591 1.4928783546 -2.2254707057 0 -0.2149188067 1.3982656601 -0.0488927872 0 1.7720404652 2.5304223653 -0.6730768366 0 3.87029698 3.2437400826 -0.7649484043 0 -1.5101430045 0.8132660212 -0.440451325 0 -2.466964162 1.8581519142 -1.0269909952 0 0.1320162768 1.3543899536 1.3916134317 0 -1.3643820698 -0.4216189146 -1.3359683794 0 0.6211183735 1.762549833 -1.0450956989 0 -2.7573561634 2.9965320795 -0.0488850305 0 0.3569644747 -0.0297185136 1.8865865831 0 -0.0419922901 -2.4065468207 -1.6957481594 0 -0.2855333811 -3.5623001167 -0.7411999732 0 -0.3795283356 -0.8831486522 2.6484139618 0 -1.7361051576 -3.6441656993 -0.2374878161 0 1.8294994191 3.6858934924 0.0983362441 0 3.0309448074 2.3266127077 -1.1806042915 0 0.3891125703 -2.0888383074 2.774763643 0 1.5357391793 -1.881957434 2.0778552804 0 3.1262847207 4.1039788205 0.0260681311 0 -1.9453850815 -4.8007827075 0.6966131869 0 -2.3369435034 -4.6994137286 1.966366732 0 -1.9518835054 0.4213722259 0.4809018894 0 -2.0468774793 2.2478063807 -1.9573709587 0 -3.3941529397 1.3442972029 -1.2890529384 0 -0.6860934017 1.8074902801 1.9526026855 0 1.0246542548 1.9480591916 1.5670850394 0 -3.4522947098 3.7127826511 -0.4954181424 0 -3.211473891 2.6222404734 0.8744703103 0 -1.8479297482 3.5424478275 0.2174737813 0 1.0039802537 -2.3564194027 -2.000083219 0 -0.6737433024 -2.4650423418 -2.5818593733 0 0.3937903952 -3.4718051876 0.111018254 0 -0.019846493 -4.4837953813 -1.272046261 0 -1.3522627935 -0.6774637621 3.068316054 0 -2.4033522942 -3.7478065733 -1.1026911058 0 -2.0056561465 -2.7114530424 0.267313023 0 0.9577474166 4.0928809354 0.5819432684 0 3.2510969517 1.4894228354 -1.8241272355 0 0.1152646012 -2.9899430438 3.3008595321 0 2.4077695069 -2.4848583117 1.8821777465 0 3.5670902792 4.9742744558 0.487487591 0 -1.7401810711 -5.7880722583 0.2826506518 0 -2.4636715436 -5.5751524375 2.5956227407 0 -2.5491528939 -3.7346637153 2.4200615761 Gaussian 16 11-Jan-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 138 C1[X(C18H23N3O4)] 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 0 0 0 0 0 0 0 0 0 0 322.2102999999998 AuxInfo=1/0/N:25,13,24,9,18,16,21,17,23,19,15,22,10,20,14,8,11,12,7,6,5,3,4,2,1/CRV:1.3,3.3,7.3,8.3,9.3,10.3,12.3,14.3,15.3,17.3,18.3,19.2,22.1,23.1/rA:48OOO1O1NNN2CCCC3C3CC3CCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s8;s5;s1s3s8;s4s5s6;s9;s2s10;s1;s15;s14;s16;s6;s6s7;s17;s2s21;s7s19;s18;s24;s8;s9;s9;s10;s10;s13;s13;s13;s15;s15;s16;s16;s17;s18;s18;s19;s20;s21;s22;s23;s24;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/pefurazoate/octanol/CONF342/o #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 pefurazoate CONF342 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 39 40 41 42 43 44 45 46 47 48 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 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 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 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 1332 A 1182 A 1182 1703 1332 92 92 2352.0851562176 48 48 48 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 -0.0583715785 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 3.172936 0.000000 2.259066 5.253435 0.000000 2.994760 4.450593 3.439185 0.000000 2.717280 3.110517 3.595132 2.275466 0.000000 4.227686 3.858529 5.340937 2.292579 2.370526 0.000000 6.053316 5.069583 7.376752 4.117416 4.539548 2.218094 0.000000 2.372140 3.905801 2.417631 2.730992 1.474160 3.711532 5.912837 0.000000 3.704904 5.363305 2.845086 3.167143 2.497975 4.306549 6.492257 1.533402 0.000000 3.489675 2.434943 4.736163 3.632968 1.482345 2.887157 4.711172 2.519120 3.585822 0.000000 1.331339 4.084509 1.212930 2.778286 2.507949 4.357880 6.415823 1.532363 2.551178 3.582334 0.000000 3.046203 3.631908 3.917947 1.223992 1.350586 1.432707 3.581839 2.410189 3.089615 2.518604 2.966043 0.000000 4.911344 5.838445 4.328405 4.151291 3.003072 4.595901 6.670805 2.544703 1.528701 3.622173 3.909056 3.732189 0.000000 3.169321 1.371562 4.842497 4.385717 2.472300 3.886983 5.485406 3.100293 4.475216 1.487063 3.674436 3.446268 4.754286 0.000000 1.460544 4.008139 2.762264 3.964870 4.149534 5.358193 6.935282 3.754788 4.951301 4.868955 2.412073 4.271350 6.267266 4.317592 0.000000 2.434378 4.134287 3.699950 5.318546 5.009140 6.431137 7.974564 4.553647 5.849925 5.375601 3.373654 5.410027 7.043258 4.449404 1.518631 0.000000 3.667182 2.234565 5.153372 5.484056 3.536582 5.226281 6.836905 3.700973 5.037928 2.616831 4.130163 4.652207 5.289746 1.360568 4.615887 4.321593 0.000000 2.988525 4.789592 3.529777 5.923229 5.270265 7.114939 8.896809 4.467768 5.606511 5.579373 3.424857 5.953260 6.721413 4.685815 2.555042 1.537721 4.218050 0.000000 5.389822 4.555172 6.384759 3.483540 3.071573 1.390501 2.259561 4.437960 4.802770 3.160684 5.397200 2.543005 4.640704 4.378581 6.621106 7.597006 5.679687 8.158191 0.000000 4.808516 4.278961 6.124784 2.913835 3.560650 1.372575 1.310879 4.843503 5.519969 3.995661 5.186117 2.478668 5.935824 4.702141 5.666667 6.772843 6.049403 7.698339 2.219641 0.000000 3.959265 2.236508 5.742967 6.150920 4.527448 5.927703 7.285918 4.729375 6.179745 3.719546 4.769956 5.429396 6.613188 2.242736 4.502473 3.871464 1.435430 4.001156 6.525757 6.490025 0.000000 3.663490 1.367818 5.767099 5.577167 4.283424 5.205052 6.309078 4.783670 6.296834 3.593788 4.711421 4.885876 6.837642 2.203834 4.123653 3.753353 2.234145 4.378488 5.916566 5.528586 1.357657 0.000000 6.348010 5.213550 7.509740 4.369626 4.300017 2.190630 1.385378 5.704638 6.118587 4.288426 6.519376 3.592428 5.987427 5.312073 7.442417 8.426211 6.636178 9.151286 1.364430 2.150390 7.307422 6.524653 0.000000 4.360738 5.498930 4.989286 7.338084 6.479081 8.333179 10.033577 5.744553 6.898135 6.533358 4.862718 7.259327 7.874845 5.429540 3.883125 2.521161 4.648579 1.501368 9.307597 8.893119 4.138023 4.748220 10.269676 0.000000 5.066923 5.637330 5.740536 7.977311 6.763576 8.724732 10.444310 6.071739 7.209630 6.563128 5.490976 7.718550 7.966528 5.391619 4.892354 3.582210 4.342873 2.516253 9.547888 9.385238 3.860051 4.790424 10.540936 1.332617 0.000000 2.722647 3.792719 2.904935 3.768605 2.062050 4.432535 6.589058 1.094352 2.145550 2.458161 2.087297 3.278378 2.749711 2.740476 4.047544 4.487750 2.978621 4.134156 5.010221 5.587407 4.128344 4.474271 6.289377 5.226612 5.345776 0.000000 3.932877 5.769754 2.987764 2.614460 2.778503 4.038987 6.117737 2.155698 1.092662 4.094077 2.824495 2.861105 2.169721 5.073617 5.074546 6.191829 5.813449 6.145723 4.617394 5.137495 6.865394 6.795082 5.843031 7.532366 7.983967 3.047960 0.000000 3.984168 6.014097 2.559742 3.951408 3.412981 5.336279 7.526938 2.133451 1.091972 4.429441 2.690842 4.044361 2.161806 5.103282 5.046901 5.834240 5.436278 5.360940 5.890201 6.500660 6.527949 6.785914 7.201492 6.618444 6.945638 2.462655 1.754460 0.000000 4.198288 3.325766 5.071872 4.339062 2.096534 3.668684 5.496234 2.719236 3.471606 1.090556 4.030348 3.270630 3.116072 2.113685 5.611010 6.020936 2.796010 5.968214 3.646219 4.889054 4.124729 4.308625 4.849703 6.843435 6.713069 2.385257 4.163353 4.249290 0.000000 4.233899 2.627585 5.609808 3.863983 2.109549 2.432295 3.900622 3.426829 4.350714 1.086295 4.444163 2.649668 4.244321 2.111752 5.544944 6.116276 3.340170 6.492400 2.413518 3.423200 4.261331 3.897579 3.382244 7.424670 7.459803 3.517150 4.684650 5.296028 1.759273 0.000000 5.814853 6.917832 4.915793 4.804703 4.004619 5.359404 7.342547 3.490297 2.166357 4.687237 4.707354 4.549533 1.093319 5.847283 7.107542 7.938238 6.359887 7.558871 5.315131 6.665084 7.688258 7.924856 6.610801 8.727686 8.835691 3.746708 2.501731 2.498592 4.156298 5.235574 0.000000 5.121631 5.792929 4.647170 4.922564 3.366015 5.219075 7.295576 2.809971 2.180294 3.613005 4.190807 4.371792 1.094944 4.559717 6.476136 7.029940 4.842989 6.533070 5.210101 6.578641 6.226524 6.653718 6.563728 7.532323 7.454104 2.566181 3.084771 2.519393 2.864216 4.344999 1.767448 0.000000 5.086029 5.530562 4.907891 3.925768 2.708356 3.862831 5.809690 2.827614 2.183747 3.175907 4.284953 3.295196 1.093630 4.517507 6.504796 7.337410 5.258477 7.201868 3.682154 5.218840 6.576889 6.658409 5.009467 8.357546 8.439552 3.133898 2.538824 3.080957 2.714887 3.551797 1.763864 1.771349 0.000000 2.035056 3.966583 3.582921 3.896655 4.403467 5.121727 6.411171 4.335917 5.545897 5.102356 3.129479 4.245526 6.827072 4.575846 1.090500 2.168359 5.068841 3.503299 6.449371 5.168261 4.821703 4.139742 7.095506 4.684639 5.690705 4.754844 5.523446 5.791756 5.984832 5.590497 7.678386 7.128826 6.917195 0.000000 2.089970 5.017438 2.335963 4.127545 4.642369 5.880474 7.519286 4.004060 4.931862 5.570081 2.490945 4.680902 6.370730 5.192318 1.089828 2.177776 5.472176 2.831082 7.161263 6.216767 5.473993 5.189869 8.024558 4.221509 5.333386 4.398356 4.948376 4.856238 6.230251 6.290768 7.087955 6.653325 6.730893 1.779050 0.000000 2.674259 3.377562 4.404239 5.487219 4.910569 6.208149 7.612619 4.721326 6.155276 5.000061 3.806386 5.365329 7.196852 3.873236 2.142215 1.093593 3.706419 2.165091 7.300279 6.499579 3.001359 2.774907 8.053958 2.753333 3.522250 4.560245 6.553552 6.285185 5.694606 5.647393 8.171808 7.121670 7.364536 2.464380 3.066723 0.000000 3.362709 5.014289 4.426920 6.069825 6.011056 7.264219 8.666324 5.565195 6.802112 6.418922 4.279385 6.283245 8.058870 5.473367 2.120136 1.096148 5.335170 2.172748 8.487747 7.463066 4.720142 4.517881 9.237592 2.771967 3.987825 5.555741 7.063497 6.734456 7.100882 7.107771 8.920131 8.080208 8.365473 2.470625 2.493703 1.762977 0.000000 4.237576 3.274682 5.310556 5.996106 3.913974 5.835223 7.572641 3.815580 4.944031 3.023714 4.411726 5.173785 5.018912 2.176584 5.234773 4.896183 1.079276 4.458362 6.163057 6.803698 2.260650 3.282129 7.223216 4.793592 4.284854 2.874317 5.856383 5.219530 2.804210 3.846661 6.031965 4.376948 5.116702 5.836047 5.964923 4.427489 5.924714 0.000000 3.353252 5.674352 3.211898 6.067982 5.690500 7.552128 9.399706 4.694653 5.606830 6.219490 3.492478 6.286077 6.835344 5.511743 2.779697 2.156443 5.135457 1.097514 8.638252 8.150842 5.058131 5.395712 9.669618 2.134476 3.213889 4.482593 6.066706 5.190948 6.568495 7.163925 7.558403 6.718611 7.429612 3.788296 2.612464 3.061580 2.500292 5.284798 0.000000 2.649189 4.300330 3.152007 5.466306 4.494053 6.529363 8.429514 3.629064 4.771721 4.729141 2.867941 5.351548 5.765946 3.923738 2.793305 2.167916 3.414181 1.094274 7.460765 7.269520 3.522765 4.062955 8.534936 2.133830 2.636005 3.140558 5.435547 4.560626 5.000230 5.708173 6.629127 5.501902 6.256088 3.784844 3.154757 2.521886 3.074779 3.522734 1.763265 0.000000 5.613197 4.850598 6.381423 3.861058 3.005670 2.163198 3.319353 4.229852 4.394466 2.972664 5.426913 2.861995 3.924528 4.365645 6.959161 7.867544 5.551529 8.233480 1.076785 3.244137 6.583727 6.186317 2.238677 9.356205 9.490841 4.685738 4.345134 5.476712 3.131123 2.361195 4.555618 4.430662 2.882298 6.947120 7.461754 7.600282 8.829062 5.854433 8.695480 7.428305 0.000000 4.490197 4.320998 5.879998 2.837805 3.895258 2.143876 2.140770 5.004114 5.785120 4.481951 5.019266 2.756497 6.443941 4.945017 5.102891 6.261022 6.230101 7.330985 3.246735 1.078645 6.491895 5.434531 3.205418 8.539569 9.159462 5.790069 5.353637 6.668337 5.465009 4.082611 7.186394 7.094401 5.863712 4.457690 5.622839 6.043407 6.832511 7.058493 7.740920 7.046626 4.222158 0.000000 4.706518 3.276640 6.355908 7.123388 5.530483 7.000822 8.336058 5.577074 6.993012 4.745390 5.503255 6.459830 7.437111 3.289607 5.033008 4.102009 2.260329 4.046663 7.600102 7.539925 1.078777 2.177411 8.373424 3.782528 3.273604 4.884909 7.730321 7.222807 5.047310 5.311952 8.489154 6.960687 7.485555 5.412131 5.958560 3.238033 4.812621 2.748686 5.129234 3.711909 7.633392 7.494241 0.000000 4.178323 2.079830 6.374392 6.046497 5.068153 5.664496 6.477893 5.623368 7.147589 4.489937 5.370526 5.459078 7.775163 3.198989 4.336937 3.911122 3.304788 4.796736 6.449393 5.737529 2.242436 1.078061 6.882891 5.071393 5.236759 5.423682 7.548783 7.640775 5.291616 4.654358 8.854607 7.659884 7.563771 4.130263 5.424366 2.857828 4.454009 4.337216 5.800980 4.705046 6.860017 5.499346 2.742872 0.000000 7.386775 6.049388 8.525618 5.408104 5.232508 3.246772 2.157610 6.629733 6.957994 5.071562 7.533928 4.619820 6.648141 6.107563 8.501089 9.445924 7.386123 10.145294 2.197859 3.174917 8.075812 7.325542 1.079181 11.224209 11.429127 7.154581 6.702805 8.049332 5.501332 4.097254 7.199252 7.185454 5.607627 8.154546 9.096647 9.030383 10.267286 7.924825 10.688758 9.496020 2.755802 4.193758 9.124633 7.676448 0.000000 5.033691 6.239008 5.642728 8.004001 7.353897 9.080004 10.684033 6.644807 7.791542 7.466571 5.617826 8.021879 8.849510 6.334767 4.269967 2.849269 5.613064 2.206104 10.125839 9.526430 4.942555 5.404826 11.027284 1.090052 2.091938 6.216214 8.347880 7.488429 7.848083 8.315156 9.685193 8.558523 9.331370 4.951519 4.515001 3.154106 2.660408 5.833415 2.553753 3.088090 10.247030 9.072668 4.514620 5.538520 12.001550 0.000000 6.110971 6.451322 6.807360 9.035589 7.789667 9.712157 11.365978 7.137146 8.269060 7.497052 6.574554 8.752864 8.975157 6.261833 5.858366 4.464330 5.134329 3.504936 10.508793 10.338694 4.508310 5.468369 11.468906 2.115303 1.085791 6.379050 9.061024 7.989699 7.620805 8.356137 9.838580 8.409449 9.442741 6.595860 6.299440 4.331561 4.703425 5.044405 4.125573 3.719083 10.451406 10.104504 3.719083 5.812905 12.333075 2.432820 0.000000 4.853762 5.210270 5.504423 7.606186 6.155595 8.215322 10.002587 5.472270 6.570275 5.843359 5.146621 7.230304 7.172729 4.738854 4.998964 3.891948 3.590342 2.780612 8.923434 8.991182 3.386437 4.498441 9.969258 2.114573 1.087021 4.624901 7.429949 6.345660 5.865576 6.767053 8.048611 6.575542 7.635408 5.836265 5.490748 3.749892 4.537648 3.346528 3.525793 2.444724 8.771971 8.885219 2.903366 5.140274 10.816140 3.072368 1.850818 0.000000 C18H23N3O4 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 0 0 0 0 0 0 0 0 0 0 322.2102999999998 AuxInfo=1/0/N:25,13,24,9,18,16,21,17,23,19,15,22,10,20,14,8,11,12,7,6,5,3,4,2,1/CRV:1.3,3.3,7.3,8.3,9.3,10.3,12.3,14.3,15.3,17.3,18.3,19.2,22.1,23.1/rA:48OOO1O1NNN2CCCC3C3CC3CCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s8;s5;s1s3s8;s4s5s6;s9;s2s10;s1;s15;s14;s16;s6;s6s7;s17;s2s21;s7s19;s18;s24;s8;s9;s9;s10;s10;s13;s13;s13;s15;s15;s16;s16;s17;s18;s18;s19;s20;s21;s22;s23;s24;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3451506 0.1564930 0.1396520 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= 1182 RedAO= T EigKep= 1.44D-06 NBF= 1182 NBsUse= 1181 1.00D-06 EigRej= 9.87D-07 NBFU= 1181 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= 1310 1310 1310 1310 1310 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1165.29634208847 -1165.36931222720 -0.072970138724 -1165.36934055544 -0.000028328239 -1165.36963218006 -0.000291624622 -1165.36967179623 -0.000039616175 -1165.36967754390 -0.000005747662 -1165.36967791348 -0.000000369589 -1165.36967795152 -0.000000038033 -1165.36967795418 -0.000000002666 -1165.36967795482 -0.000000000635 -1165.36967795470 0.000000000123 -1165.36967795 11 1.160088847407e+03 -7.420641861837e+03 2.743154495053e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4954521600 LenX= 4950923584 LenY= 4949148028 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. PT55638.900S Tue Jan 11 23:47:58 2022 GINC-DEPAZ06 PAULAPLA 11-Jan-2022 0 Single Point pefurazoate CONF342 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1165.369678 RMSD=3.216e-09 Dipole=-1.2674679,-0.8343023,2.7156073 Quadrupole=-12.0950156,14.8497007,-2.7546851,-16.4653611,-4.141383,9.4643129 PG=C01 [X(C18H23N3O4)] 0 -0.2941618755 -1.1426658836 -1.0085778457 0 1.538293941 -0.6285694251 1.5301887602 0 -2.1830233713 -0.728791391 -2.1766059849 0 0.4418179591 1.4928783546 -2.2254707057 0 -0.2149188067 1.3982656601 -0.0488927872 0 1.7720404652 2.5304223653 -0.6730768366 0 3.87029698 3.2437400826 -0.7649484043 0 -1.5101430045 0.8132660212 -0.440451325 0 -2.466964162 1.8581519142 -1.0269909952 0 0.1320162768 1.3543899536 1.3916134317 0 -1.3643820698 -0.4216189146 -1.3359683794 0 0.6211183735 1.762549833 -1.0450956989 0 -2.7573561634 2.9965320795 -0.0488850305 0 0.3569644747 -0.0297185136 1.8865865831 0 -0.0419922901 -2.4065468207 -1.6957481594 0 -0.2855333811 -3.5623001167 -0.7411999732 0 -0.3795283356 -0.8831486522 2.6484139618 0 -1.7361051576 -3.6441656993 -0.2374878161 0 1.8294994191 3.6858934924 0.0983362441 0 3.0309448074 2.3266127077 -1.1806042915 0 0.3891125703 -2.0888383074 2.774763643 0 1.5357391793 -1.881957434 2.0778552804 0 3.1262847207 4.1039788205 0.0260681311 0 -1.9453850815 -4.8007827075 0.6966131869 0 -2.3369435034 -4.6994137286 1.966366732 0 -1.9518835054 0.4213722259 0.4809018894 0 -2.0468774793 2.2478063807 -1.9573709587 0 -3.3941529397 1.3442972029 -1.2890529384 0 -0.6860934017 1.8074902801 1.9526026855 0 1.0246542548 1.9480591916 1.5670850394 0 -3.4522947098 3.7127826511 -0.4954181424 0 -3.211473891 2.6222404734 0.8744703103 0 -1.8479297482 3.5424478275 0.2174737813 0 1.0039802537 -2.3564194027 -2.000083219 0 -0.6737433024 -2.4650423418 -2.5818593733 0 0.3937903952 -3.4718051876 0.111018254 0 -0.019846493 -4.4837953813 -1.272046261 0 -1.3522627935 -0.6774637621 3.068316054 0 -2.4033522942 -3.7478065733 -1.1026911058 0 -2.0056561465 -2.7114530424 0.267313023 0 0.9577474166 4.0928809354 0.5819432684 0 3.2510969517 1.4894228354 -1.8241272355 0 0.1152646012 -2.9899430438 3.3008595321 0 2.4077695069 -2.4848583117 1.8821777465 0 3.5670902792 4.9742744558 0.487487591 0 -1.7401810711 -5.7880722583 0.2826506518 0 -2.4636715436 -5.5751524375 2.5956227407 0 -2.5491528939 -3.7346637153 2.4200615761