Gaussian 16 GINC-BELVIS2 PAULAPLA Optimization pefurazoate CONF132 octanol EM64L-G16RevC.01 12-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-3048825/Gau-25714.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-3048825/" chk=/home/paulapla/almacen/ADAMA/censo_results/pefurazoate/octanol/CONF132/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 CONF132 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 1.3201 1.4335 1.3544 1.3454 1.2028 1.2086 1.4661 1.4645 1.3586 1.4147 1.375 1.3653 1.2972 1.3717 1.5223 1.5306 1.0917 1.5198 1.0908 1.0908 1.4903 1.0873 1.0897 1.0914 1.0908 1.0899 1.3568 1.5129 1.093 1.0923 1.5293 1.0939 1.093 1.4258 1.0779 1.4958 1.0937 1.0936 1.3573 1.0763 1.079 1.3533 1.078 1.0782 1.0785 1.3275 1.0876 1.0829 1.0844 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 48 118.8514 107.8955 116.3853 121.4578 115.7602 124.6465 128.0904 106.8741 105.842 113.4928 110.1647 108.5646 112.6913 106.6782 104.7287 112.8019 111.5772 106.9051 110.5596 108.9669 105.6789 114.3166 108.0339 108.3208 110.2201 109.635 105.9599 124.6435 110.1535 125.1166 125.1954 119.1667 115.5842 111.4746 112.7966 110.1941 107.7666 107.1603 107.1915 117.1911 109.4476 133.3366 107.2883 109.5691 109.4394 110.8832 111.6024 108.0433 111.7547 109.7805 109.3854 109.6377 109.127 107.0366 106.4616 126.1763 127.3607 112.8284 107.9249 110.0405 109.1229 110.1603 106.5383 105.3031 122.6104 132.0796 111.4794 122.3589 126.1143 105.9746 127.4805 126.5449 110.2196 116.7491 133.0297 110.4857 121.8178 127.6965 125.1871 115.8136 118.9972 121.5023 121.9085 116.588 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4.8037 -178.4342 173.5612 53.1066 -65.1911 -178.1042 0.3287 -0.2653 -179.8716 -51.5069 75.9178 -169.9375 157.7737 -74.8015 39.3432 -62.2733 174.6345 60.2778 90.1302 -32.9619 -147.3186 143.799 -38.9011 -7.0912 170.2087 -37.5073 145.0194 134.3734 -43.0999 174.4993 -6.3481 1.1697 -179.6777 -173.7265 3.9105 -0.7005 176.9365 -0.0782 -177.6073 0.8556 -179.1818 -58.1462 67.0176 -177.8996 175.7566 -59.0796 56.0032 61.3666 -173.4696 -58.3868 49.8063 -133.4503 177.674 -5.5825 -66.7593 109.9841 -59.5431 61.8582 -178.3931 174.7422 -63.8564 55.8923 59.0139 -179.5848 -59.8361 105.3071 -72.6609 -132.7911 49.2408 -16.5261 165.5058 -0.2622 -179.8621 177.8211 -1.7788 -177.3139 60.8126 -56.3561 -57.6968 -179.5703 63.261 62.8095 -59.064 -176.2327 -64.865 174.4889 58.6111 57.0907 -63.5555 -179.4333 174.0271 53.381 -62.4968 0.0984 -179.9739 179.692 -0.3802 119.256 -60.2047 -120.7847 59.7546 -4.1537 176.3856 -1.2642 178.776 179.6976 -0.2622 0.1019 179.621 -179.8267 -0.3076 179.9825 0.3913 -0.5726 179.8362 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2378.0491120528 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= 1.29D-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) 0.00296 0.00373 0.00416 0.00492 0.00524 0.00584 0.00783 0.00815 0.00878 0.01263 0.01610 0.01742 0.01771 0.01816 0.02090 0.02231 0.02239 0.02326 0.02363 0.02501 0.02510 0.02630 0.02982 0.03049 0.03058 0.03258 0.03541 0.03655 0.03750 0.04097 0.04181 0.04530 0.04945 0.04961 0.05135 0.05357 0.05418 0.05502 0.05619 0.05689 0.05903 0.06018 0.06152 0.06816 0.07678 0.08027 0.08260 0.08624 0.09522 0.10346 0.11313 0.12145 0.12381 0.12939 0.13582 0.13711 0.15235 0.15958 0.15989 0.15995 0.15999 0.16000 0.16000 0.16007 0.16015 0.16042 0.16058 0.16167 0.19791 0.20989 0.21713 0.21962 0.21983 0.22103 0.22199 0.22631 0.23046 0.23388 0.23590 0.24021 0.24406 0.24990 0.25099 0.25514 0.26485 0.26685 0.29761 0.30101 0.30521 0.30875 0.31424 0.32438 0.32903 0.33806 0.34081 0.34370 0.34393 0.34403 0.34492 0.34564 0.34650 0.34712 0.34724 0.34759 0.34812 0.34886 0.34923 0.35096 0.35272 0.35452 0.35618 0.35751 0.36191 0.36215 0.36241 0.36244 0.36376 0.36453 0.37276 0.39472 0.39917 0.42429 0.44493 0.46248 0.47062 0.47140 0.49510 0.50712 0.53013 0.54525 0.55815 0.58837 0.60559 0.62988 0.66964 0.76426 0.93709 1.01275 -5.32110511e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 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 2.51258 2.75518 2.59869 2.58453 2.29143 2.30708 2.79657 2.80539 2.56764 2.70946 2.62035 2.60119 2.47629 2.61974 2.89512 2.90571 2.05995 2.88768 2.06549 2.06305 2.81338 2.05485 2.05694 2.06798 2.06655 2.06578 2.56909 2.86441 2.06364 2.06323 2.90899 2.06958 2.06617 2.71314 2.03834 2.84073 2.07221 2.07057 2.57814 2.03492 2.03844 2.56628 2.03942 2.03712 2.03909 2.51768 2.06020 2.05164 2.05469 2.05440 1.87179 2.06635 2.14556 2.01076 2.16769 2.23688 1.86605 1.84699 1.98297 1.95689 1.87906 1.95965 1.86988 1.80197 1.96754 1.92564 1.85963 1.93817 1.91752 1.84999 1.99976 1.87455 1.88246 1.90471 1.91796 1.88053 2.17322 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0.00029 0.00035 -0.00013 -0.00013 -0.00015 -0.00025 -0.00025 -0.00026 -0.00005 -0.00005 0.00005 0.00005 -0.00001 -0.00001 -0.00021 -0.00021 -0.00016 -0.00016 0.00001 0.00001 0.00005 0.00018 -0.00012 0.00001 0.00017 0.00003 -0.00016 -0.00008 0.00011 0.00013 0.00011 0.00012 0.00013 0.00012 0.00011 0.00012 0.00011 -0.00015 0.00008 -0.00015 0.00009 -0.00018 0.00005 0.00021 0.00021 0.00022 0.00021 0.00021 0.00022 0.00020 0.00020 0.00021 -0.00033 -0.00046 -0.00030 -0.00044 -0.00033 -0.00046 0.00003 0.00008 0.00016 0.00021 0.00007 0.00005 0.00007 0.00007 0.00005 0.00007 0.00007 0.00005 0.00007 0.00010 0.00010 0.00011 0.00011 0.00011 0.00012 0.00011 0.00010 0.00011 -0.00001 0.00002 -0.00006 -0.00003 0.00009 0.00009 0.00010 0.00009 0.00009 0.00009 0.00009 -0.00000 0.00010 0.00000 -0.00002 -0.00001 -0.00004 -0.00004 -0.00000 -0.00000 -0.00000 0.00000 2.51256 2.75518 2.59869 2.58454 2.29142 2.30708 2.79657 2.80537 2.56764 2.70946 2.62035 2.60119 2.47628 2.61975 2.89514 2.90573 2.05995 2.88767 2.06549 2.06305 2.81340 2.05485 2.05693 2.06799 2.06655 2.06578 2.56908 2.86441 2.06364 2.06323 2.90898 2.06958 2.06617 2.71315 2.03834 2.84073 2.07221 2.07057 2.57813 2.03491 2.03844 2.56627 2.03943 2.03712 2.03909 2.51767 2.06020 2.05164 2.05469 2.05444 1.87180 2.06636 2.14551 2.01076 2.16771 2.23685 1.86603 1.84699 1.98299 1.95690 1.87907 1.95962 1.86985 1.80201 1.96756 1.92563 1.85962 1.93818 1.91752 1.84999 1.99976 1.87457 1.88247 1.90470 1.91794 1.88053 2.17321 1.94630 2.16136 2.17853 2.07495 2.02919 1.93850 1.95468 1.92431 1.88167 1.88153 1.88049 2.03323 1.91280 2.33641 1.86573 1.89081 1.89071 1.95037 1.96499 1.89879 1.95280 1.90820 1.89634 1.92108 1.90892 1.87469 1.86206 2.19442 2.22656 1.97672 1.88029 1.91528 1.90099 1.92034 1.86650 1.84108 2.12016 2.32185 1.94296 2.12636 2.21370 1.85611 2.22354 2.20353 1.92198 2.02487 2.33628 1.92734 2.12268 2.23317 2.18742 2.01668 2.07904 2.12308 2.12116 2.03895 0.03867 3.10945 3.05028 0.94588 -1.11116 -3.09933 0.00669 -0.00843 -3.14022 -0.89918 1.34594 -2.96685 2.62713 -1.41094 0.55946 -1.31769 2.84662 0.82401 1.46829 -0.65059 -2.67319 2.67153 -0.50517 -0.09653 3.00995 -0.73321 2.44131 2.21573 -0.89295 3.00928 -0.14544 0.02570 -3.12902 -2.99466 0.12865 -0.01935 3.10396 0.00452 -3.11766 0.01251 -3.12695 -1.00325 1.17471 -3.10789 3.03621 -1.06902 0.93157 1.06972 -3.03551 -1.03493 0.56539 -2.64644 2.82273 -0.38910 -1.45231 1.61904 -1.02916 1.07582 -3.11366 3.08294 -1.09527 0.99844 1.04199 -3.13622 -1.04251 1.42103 -1.67409 -2.75988 0.42820 -0.70139 2.48669 -0.00255 -3.12693 3.09488 -0.02949 -3.07377 1.07665 -0.96440 -1.00782 -3.14059 1.10155 1.13529 -0.99748 -3.03852 -1.13462 3.04496 1.01882 0.99076 -1.11284 -3.13898 3.04651 0.94291 -1.08324 -0.00256 -3.14118 3.12140 -0.01722 2.10347 -1.02800 -2.08790 1.06381 -0.04718 3.10453 -0.02392 3.11536 3.13299 -0.01091 0.00680 3.13617 -3.13773 -0.00835 -3.14100 0.00171 -0.00986 3.13285 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000004 0.001721 0.000365 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.421704e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 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 1.3296 1.458 1.3752 1.3677 1.2126 1.2209 1.4799 1.4845 1.3587 1.4338 1.3866 1.3765 1.3104 1.3863 1.532 1.5376 1.0901 1.5281 1.093 1.0917 1.4888 1.0874 1.0885 1.0943 1.0936 1.0932 1.3595 1.5158 1.092 1.0918 1.5394 1.0952 1.0934 1.4357 1.0786 1.5032 1.0966 1.0957 1.3643 1.0768 1.0787 1.358 1.0792 1.078 1.079 1.3323 1.0902 1.0857 1.0873 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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110.0271 106.9427 105.4857 121.4764 133.0324 111.3228 121.8329 126.8347 106.3471 127.3991 126.2536 110.1213 116.0165 133.859 110.4283 121.6207 127.9508 125.3298 115.5476 119.1201 121.6432 121.5336 116.8231 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2.2088 178.1385 174.7765 54.2034 -63.6566 -177.5701 0.3861 -0.4851 -179.9231 -51.5315 77.106 -170.0018 150.505 -80.8575 32.0347 -75.4904 163.1067 47.2209 84.141 -37.262 -153.1477 153.0704 -28.9412 -5.534 172.4544 -42.0087 139.8774 126.964 -51.1499 172.4281 -8.3243 1.4721 -179.2803 -171.584 7.3608 -1.102 177.8427 0.2493 -178.6305 0.7261 -179.1565 -57.4881 67.2988 -178.0754 173.9553 -61.2577 53.368 61.2841 -173.9289 -59.3032 32.4028 -151.6347 161.7391 -22.2985 -83.2011 92.7613 -58.9786 61.6276 -178.4124 176.6275 -62.7662 57.1938 59.6902 -179.7036 -59.7436 81.4375 -95.8916 -158.112 24.559 -40.1677 142.5033 -0.1482 -179.1643 177.3145 -1.7015 -176.118 61.6847 -55.2601 -57.7479 -179.9452 63.11 65.0434 -57.1539 -174.0987 -65.015 174.4578 58.3679 56.7599 -63.7673 -179.8572 174.546 54.0188 -62.0712 -0.1463 -179.9771 178.8459 -0.9848 120.5149 -58.9051 -119.6333 60.9466 -2.7088 177.8712 -1.376 178.4972 179.5018 -0.625 0.3906 179.6901 -179.7761 -0.4766 -179.9656 0.098 -0.5646 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0603332387 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 3.895241 0.000000 2.234880 3.172230 0.000000 3.387536 4.643911 5.065001 0.000000 2.726325 3.381952 3.487957 2.280211 0.000000 3.142400 5.569002 4.771820 2.264627 2.346751 0.000000 4.788591 7.473119 6.140274 4.376344 4.198661 2.200843 0.000000 2.340518 3.480538 2.430559 3.533707 1.466082 2.861247 4.241990 0.000000 3.688590 3.516148 2.843403 4.773184 2.499236 4.163977 5.210329 1.522307 0.000000 3.527447 2.429014 3.878415 2.715678 1.464486 3.670963 5.598687 2.490471 2.968007 0.000000 1.320136 3.215635 1.202775 3.949851 2.457522 3.582387 5.082473 1.530646 2.541270 3.140377 0.000000 2.801070 4.385704 4.306906 1.208583 1.358632 1.414688 3.567780 2.464603 3.745292 2.391667 3.136782 0.000000 4.873537 4.598024 4.347370 5.152634 3.008232 4.373681 5.038827 2.533891 1.519832 3.480757 3.899106 4.117027 0.000000 3.279870 1.354360 3.402223 3.330059 2.482603 4.531234 6.581208 3.059571 3.577068 1.490341 2.963006 3.235885 4.516441 0.000000 1.433508 4.459506 2.710306 4.355624 4.077382 4.366224 5.920075 3.700794 4.908390 4.641927 2.371506 4.042944 6.208436 4.002397 0.000000 2.373368 5.479961 4.177111 4.205244 4.694402 4.419091 5.957682 4.674375 6.055444 5.292705 3.618609 4.213966 7.201074 4.744194 1.512912 0.000000 3.283845 2.213334 3.838240 3.395507 3.334327 4.905131 7.056562 3.933326 4.725818 2.614860 3.426087 3.641671 5.757362 1.356803 3.571316 4.034026 0.000000 3.748790 6.428186 5.166567 5.578828 6.153147 5.929016 7.376165 6.084267 7.384271 6.606392 4.869587 5.706845 8.616923 5.838815 2.518452 1.529269 4.915744 0.000000 3.501352 6.547415 5.452289 2.873643 3.577498 1.375018 2.242112 3.957496 5.355142 4.831602 4.300976 2.470583 5.671305 5.467249 4.396825 4.051192 5.552451 5.445464 0.000000 4.072526 6.295220 5.298519 3.457464 2.969821 1.365319 1.297161 3.160377 4.117659 4.344756 4.201735 2.499708 3.945923 5.410761 5.366736 5.582257 6.008574 7.084338 2.201054 0.000000 3.930786 2.213605 3.885744 4.794428 4.466349 6.125131 8.207492 4.726902 5.295242 3.708816 3.907482 4.940802 6.497353 2.229373 3.831390 4.491227 1.425771 5.032929 6.727352 7.181383 0.000000 4.229693 1.345386 3.482088 5.348419 4.434161 6.412391 8.378502 4.457263 4.638454 3.575702 3.764428 5.245992 5.853528 2.182699 4.353792 5.335062 2.219526 5.988847 7.208779 7.276418 1.353304 0.000000 4.481146 7.604082 6.210558 4.096738 4.473561 2.172112 1.371722 4.624989 5.858104 5.838028 5.119068 3.541281 5.966908 6.607119 5.383462 5.113185 6.817175 6.437826 1.357299 2.129723 7.962007 8.339613 0.000000 4.361024 7.290168 5.452616 6.721262 7.002512 6.658918 7.790078 6.650761 7.866625 7.602024 5.346064 6.649405 9.147115 6.865900 3.059461 2.520167 6.087483 1.495847 6.102744 7.648857 6.065760 6.836117 6.871513 0.000000 5.082813 7.587323 5.679046 7.736055 7.774644 7.694130 8.830454 7.275896 8.329476 8.269717 5.847390 7.605157 9.705722 7.386174 3.699998 3.578301 6.620201 2.507631 7.260682 8.633749 6.319112 6.970587 8.009114 1.327464 0.000000 2.596032 4.563830 3.007203 3.813284 2.088153 2.439897 3.344686 1.091716 2.112627 3.396987 2.093899 2.631156 2.744304 4.076959 3.953405 4.792224 4.831008 6.236729 3.426659 2.425228 5.670429 5.486848 3.829719 6.662622 7.363732 0.000000 4.006077 2.702678 2.845066 5.035424 2.839202 4.882563 6.173590 2.174497 1.090751 2.753725 2.805482 4.183375 2.159623 3.085918 5.077632 6.287444 4.312956 7.522141 6.081313 5.019622 4.701565 3.855725 6.734353 8.081832 8.448133 3.038639 0.000000 3.934269 4.139538 2.685449 5.616761 3.402504 4.744290 5.510654 2.114930 1.090780 3.978943 2.709243 4.537872 2.139470 4.379970 5.008392 6.275208 5.419380 7.521363 5.798933 4.589227 5.810105 5.088178 6.166676 7.799787 8.149657 2.381857 1.738562 0.000000 4.234741 3.215217 4.901716 2.395202 2.076743 3.822206 5.780756 3.393086 3.934471 1.087304 4.084362 2.482508 4.175938 2.126850 5.298923 5.694542 2.919758 6.991871 4.920026 4.552531 4.163682 4.240663 5.963977 8.115983 8.876505 4.152398 3.765765 4.980452 0.000000 4.282672 2.502309 4.143053 3.697844 2.082171 4.350143 6.037390 2.737209 2.614059 1.089699 3.599684 3.232040 2.889235 2.121319 5.432285 6.240302 3.429212 7.545651 5.619666 4.746784 4.284315 3.817161 6.484423 8.458803 9.043418 3.657978 2.214812 3.665890 1.738174 0.000000 5.041167 5.488933 4.756208 5.336202 3.361801 4.108813 4.307311 2.802273 2.171516 4.176032 4.204042 4.214487 1.091383 5.272576 6.405977 7.310534 6.418860 8.760973 5.316821 3.379065 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6.793919 7.745931 5.701894 5.529517 6.712425 2.847308 3.910264 7.108585 5.980395 7.334997 4.745233 5.805727 4.776073 3.344878 0.000000 4.527763 6.017398 6.147868 6.129489 6.713709 6.685963 8.263333 6.871058 8.179707 6.967835 5.742453 6.340772 9.385357 5.977080 3.455338 2.144850 5.298851 1.096568 6.190076 7.934333 4.840922 5.342318 7.262840 2.128650 3.207077 7.127743 8.190966 8.426142 7.388899 7.841893 9.597550 9.393734 10.289470 3.750847 3.851302 2.501607 2.426696 5.437574 0.000000 4.069273 5.071142 5.158910 6.431380 6.446853 6.932594 8.601557 6.369405 7.465137 6.557726 5.036071 6.438492 8.823069 5.414085 2.764631 2.170128 4.914887 1.095699 6.734036 8.105981 4.103788 4.245134 7.817929 2.142070 2.650027 6.788380 7.325290 7.608961 7.175262 7.257321 9.162697 8.939504 9.607910 2.566969 3.195117 3.076658 2.508684 5.385817 1.761617 0.000000 3.606319 6.037938 5.567193 2.844089 3.926042 2.154438 3.320282 4.418273 5.906021 5.002590 4.501689 2.771883 6.376447 5.274278 4.294829 3.877393 5.356048 5.170533 1.076831 3.242869 6.192737 6.529429 2.241859 5.638333 6.821202 4.048621 6.498194 6.368767 5.097400 5.928561 6.121649 6.231049 7.465272 5.286645 4.563702 3.009400 3.943306 5.162914 5.291365 6.018862 0.000000 4.708626 6.076694 5.258751 3.837173 2.969058 2.150493 2.139057 3.051007 3.604822 4.232571 4.365759 2.842232 3.086010 5.462502 6.088028 6.656016 6.394689 8.160379 3.247629 1.078696 7.461671 7.248338 3.206164 8.606032 9.452531 2.387244 4.534331 4.108119 4.395475 4.453219 2.404722 3.030153 4.049152 6.740157 6.267597 6.256111 6.635344 6.506825 8.663743 8.673569 4.220904 0.000000 4.660484 3.275131 5.762066 5.401485 5.525087 6.943134 9.104394 6.063610 6.825659 4.748139 5.331296 5.773562 7.924082 3.289717 4.419029 4.108913 2.260136 4.435759 7.309499 8.166178 1.079217 2.177683 8.635040 5.865722 6.480290 6.918294 6.278856 7.408526 5.065558 5.346180 8.608084 7.655959 8.588587 3.900135 5.454506 4.996149 3.239634 2.748966 4.560643 3.886569 6.729962 8.411082 0.000000 4.082907 2.079902 4.007079 6.119884 5.146460 6.973545 8.922072 5.050853 5.368406 4.491667 4.106618 5.936207 6.695058 3.203506 3.870592 4.513299 3.307443 4.948857 7.593038 7.918814 2.243873 1.077997 8.738105 5.968764 6.181628 5.999821 4.653576 5.671290 5.283365 4.636665 7.469970 6.746764 7.140762 2.922687 4.664613 5.508727 4.143362 4.339443 5.617712 4.245569 7.308212 7.959479 2.744735 0.000000 5.524925 8.191013 6.859625 5.038816 5.566027 3.245583 2.157485 5.640579 6.873806 6.932156 5.991237 4.591949 7.000118 7.551753 6.245131 6.157848 7.908348 7.309185 2.199157 3.175460 8.762703 8.881156 1.079040 7.309482 8.320713 4.787482 7.763189 7.086904 7.053694 7.632631 6.327933 7.052900 8.007894 7.293357 6.093636 5.204563 6.499303 7.783791 7.529744 8.232514 2.763476 4.193293 9.383738 9.561006 0.000000 4.642418 7.033251 5.863032 6.916723 7.125517 6.599428 7.591282 6.860276 8.168859 7.823283 5.660850 6.753027 9.376950 7.146928 3.512704 2.862464 6.892765 2.204965 5.883785 7.577050 6.582856 6.678002 6.570486 1.090211 2.092190 6.784094 8.436749 8.137544 8.403028 8.606033 9.355207 9.625141 10.273701 4.134945 3.136475 2.657977 3.834388 7.163701 2.544914 3.093087 5.184060 8.393131 6.596426 6.813640 6.602638 0.000000 5.886171 7.864941 6.292779 8.835078 8.560500 8.403428 9.304426 7.975506 9.013019 9.167263 6.555136 8.503192 10.380470 8.367287 4.541850 4.496135 8.237748 3.507826 7.884404 9.243181 7.594516 7.367725 8.472115 2.114571 1.085680 7.972253 9.172003 8.741500 9.926141 9.761993 10.426083 10.810560 11.120571 4.714134 3.898837 4.710001 5.469932 8.741354 4.115687 3.732705 7.341887 9.924996 7.557851 7.137824 8.528258 2.432599 0.000000 5.354868 6.679793 5.693547 8.365737 8.000184 8.324599 9.600940 7.506317 8.445016 8.327267 6.004477 8.113160 9.896864 7.315782 3.904132 3.921668 7.099215 2.786416 8.038328 9.287003 6.228227 5.967751 8.857238 2.114819 1.087296 7.755580 8.391191 8.269774 9.106460 8.873140 10.134347 10.255745 10.584092 3.682789 3.613173 4.546206 4.680096 7.698848 3.523826 2.461423 7.458620 9.856210 6.099349 5.616365 9.118153 3.072995 1.851011 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2642682 0.1838484 0.1445883 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= 708 708 708 708 708 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 2344.5654721751 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 -0.0580201696 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 2368.9491876172 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 -0.0613757182 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 2359.6626459486 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 -0.0592631386 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 2349.9759477627 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 -0.0584634966 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 2351.5629688904 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 -0.0586637872 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 2352.8007583041 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 -0.0586840566 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 2354.2766870098 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 -0.0587975776 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 2355.6880345426 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 -0.0588930132 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 2316.4120893736 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 -0.0567182810 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 2363.8603428112 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 -0.0603151609 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 2359.7748022997 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 -0.0594891310 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 2355.0195264895 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 -0.0592087564 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 2355.8538028307 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 -0.0594910559 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 2360.1959151041 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 -0.0597312512 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 2359.6965791271 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 -0.0595024127 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 2353.7237113781 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 -0.0586582738 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 2356.6946046375 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 -0.0587509537 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 2356.6697266678 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 -0.0586801779 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 2357.4276969793 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 -0.0587288694 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 2357.7863927274 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 -0.0587880819 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 2357.7369213156 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 -0.0588131259 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 2357.6799960436 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 -0.0588303687 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 2357.7411780304 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 -0.0588337444 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 2357.7674596768 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 -0.0588350501 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 2357.7775447443 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 -0.0588356857 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= 1.46D-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= 708 708 708 708 708 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1164.60173821541 -1164.81458283618 -0.212844620772 -1165.19461056645 -0.380027730260 -1165.26765310372 -0.073042537276 -1165.28426479093 -0.016611687206 -1165.28495459196 -0.000689801033 -1165.28503025674 -0.000075664779 -1165.28503692543 -0.000006668687 -1165.28503731707 -0.000000391648 -1165.28503741343 -0.000000096352 -1165.28503741651 -0.000000003083 -1165.28503741758 -0.000000001070 -1165.28503741745 0.000000000126 -1165.28503741759 -0.000000000140 -1165.28503741742 0.000000000176 -1165.28503742 15 1.161111017818e+03 -7.472741489629e+03 2.768354453943e+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. 7.46694966e-01 -9.65602405e-01 -9.06689575e-02 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 0.006867539 0.003123030 -0.007579150 -0.006086103 0.012141872 0.012363016 -0.008770097 -0.007648643 0.011273039 -0.003538417 -0.005354118 -0.018164813 0.001386839 0.003325897 -0.001679070 -0.002703913 -0.001774875 0.000416005 0.011467766 0.008717589 0.006925985 0.002794743 0.002197080 0.007770004 -0.002565719 0.000481598 0.003600971 -0.008535354 0.003824796 -0.003449234 0.002474919 0.007696122 -0.000212517 -0.000659286 0.003664041 0.008012939 0.000228036 0.004369319 0.000376059 0.007513655 0.006517082 -0.008294805 -0.000053155 -0.011171416 0.000308211 0.001315593 0.002324794 -0.002739125 0.003631007 -0.003123816 -0.006807720 -0.000597361 -0.002100158 -0.002201539 0.004134646 -0.009100808 -0.005816707 -0.011374934 0.011955203 0.005192164 0.000694603 -0.006621400 -0.003783934 -0.009106437 -0.011815272 0.004947944 0.011391830 -0.006268258 -0.003089006 0.001768575 -0.000285987 -0.000959509 -0.000707272 -0.003199053 0.002901208 -0.000691554 -0.001391475 -0.001169535 -0.000237456 -0.001458445 -0.001271452 0.000505319 -0.001628011 0.000923413 0.001772915 -0.001042091 -0.001011730 -0.000615109 -0.001575198 0.000988887 0.002291927 0.000064197 -0.000148667 -0.000084860 -0.000128051 -0.001979873 -0.001682112 0.000878598 0.001654844 -0.000857978 0.001904470 0.000348818 -0.000106646 0.001563174 0.000873990 0.000611972 0.001141593 0.000780280 -0.000959306 0.001212903 -0.000001423 0.000608796 0.000607311 0.000038872 0.001286580 -0.000394648 -0.001486348 -0.001577273 -0.000400410 0.000390748 -0.001600126 0.000111246 -0.000001229 -0.000872451 -0.001015723 0.000027966 -0.000139487 -0.000821938 -0.000056970 0.000119370 0.000713994 0.000452878 0.000641011 -0.000159822 0.000004901 0.001620940 0.000868377 0.000111111 0.000941468 -0.000809116 0.001700233 -0.001947645 -0.000115557 -0.000480132 0.018164813 0.004656926 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1165.29005209455 -1165.29005305636 -0.000000961808 -1165.29005304753 0.000000008825 -1165.29005307262 -0.000000025084 -1165.29005307328 -0.000000000663 -1165.29005307331 -0.000000000026 -1165.29005307342 -0.000000000115 -1165.29005307340 0.000000000018 -1165.29005307333 0.000000000068 -1165.29005307 9 1.160428766253e+03 -7.431732688168e+03 2.748292871920e+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) PT352636.800S Wed Jan 12 12:27:55 2022 1.05727867e+00 -1.28947407e+00 -2.04067657e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1165.2900531 1.331E-9 7.593E-6 -0.9497058,7.2905336,-6.3408278,-11.7217805,0.1597801,7.9143274 C01 [X(C18H23N3O4)] -1.4045738 -0.9021272 -0.1885843 0.000005008 -0.000020350 -0.000008333 0.000005236 -0.000009645 0.000009257 -0.000004665 0.000000646 -0.000016917 0.000007860 -0.000002762 0.000005666 -0.000018796 0.000006498 0.000009761 0.000012390 -0.000014867 -0.000003034 -0.000001682 -0.000012937 0.000019961 -0.000011723 -0.000006805 -0.000000720 0.000007248 -0.000005611 -0.000002978 -0.000001962 0.000012438 0.000009927 0.000019296 0.000008274 0.000040516 -0.000006993 0.000009540 -0.000013839 -0.000004350 -0.000004069 -0.000005246 0.000003519 -0.000000447 -0.000021075 -0.000003433 0.000015627 -0.000001194 0.000002860 -0.000009015 0.000003385 -0.000005038 -0.000000780 0.000004226 0.000002210 0.000006149 -0.000001809 -0.000011297 0.000002541 0.000011404 -0.000006952 0.000013671 -0.000018233 0.000000334 -0.000001417 -0.000003072 -0.000002186 -0.000003560 -0.000001108 0.000007879 0.000015556 -0.000010227 0.000006176 0.000001835 -0.000001182 0.000002044 -0.000001464 0.000002154 -0.000004505 0.000003856 0.000002032 -0.000002627 0.000000169 -0.000000689 -0.000005839 -0.000001369 0.000000755 -0.000001668 -0.000002099 -0.000002682 -0.000002049 -0.000002615 -0.000005522 -0.000006089 0.000001188 0.000002408 -0.000006173 -0.000002129 0.000002619 -0.000003749 0.000001117 0.000000155 -0.000001842 -0.000004172 -0.000001611 0.000001093 0.000000962 -0.000001632 0.000002117 0.000000522 -0.000002212 0.000003251 0.000002222 0.000000435 0.000004570 -0.000002943 -0.000000188 0.000003325 -0.000001433 0.000000120 0.000003704 0.000000217 -0.000001948 -0.000000429 0.000001628 0.000003082 -0.000000434 -0.000000850 -0.000002009 0.000002553 -0.000002753 -0.000001447 0.000001858 -0.000001603 -0.000000876 -0.000000804 0.000005805 0.000000378 0.000002279 0.000002842 0.000001738 0.000003642 0.000002083 0.000000290 0.000004834 0.000000309 -0.000000488 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-BELVIS2 PAULAPLA Optimization pefurazoate CONF132 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 CONF132 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/CONF132/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 1.3296 1.458 1.3752 1.3677 1.2126 1.2209 1.4799 1.4845 1.3587 1.4338 1.3866 1.3765 1.3104 1.3863 1.532 1.5376 1.0901 1.5281 1.093 1.0917 1.4888 1.0874 1.0885 1.0943 1.0936 1.0932 1.3595 1.5158 1.092 1.0918 1.5394 1.0952 1.0934 1.4357 1.0786 1.5032 1.0966 1.0957 1.3643 1.0768 1.0787 1.358 1.0792 1.078 1.079 1.3323 1.0902 1.0857 1.0873 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 48 117.7084 107.2459 118.3931 122.9313 115.2082 124.1993 128.1638 106.9165 105.8247 113.6156 112.1216 107.6622 112.2798 107.1365 103.2454 112.732 110.3312 106.5491 111.049 109.8657 105.9965 114.5779 107.4036 107.8568 109.1321 109.8908 107.7466 124.5163 111.5144 123.8358 124.8191 118.8865 116.2648 111.0686 111.9941 110.2543 107.8118 107.804 107.7442 116.4976 109.5955 133.8643 106.8991 108.3355 108.3294 111.7477 112.5854 108.7932 111.8859 109.3323 108.6531 110.0691 109.3733 107.412 106.688 125.7313 127.5724 113.2578 107.7327 109.7378 108.919 110.0271 106.9427 105.4857 121.4764 133.0324 111.3228 121.8329 126.8347 106.3471 127.3991 126.2536 110.1213 116.0165 133.859 110.4283 121.6207 127.9508 125.3298 115.5476 119.1201 121.6432 121.5336 116.8231 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2.2088 178.1385 174.7765 54.2034 -63.6566 -177.5701 0.3861 -0.4851 -179.9231 -51.5315 77.106 -170.0018 150.505 -80.8575 32.0347 -75.4904 163.1067 47.2209 84.141 -37.262 -153.1477 153.0704 -28.9412 -5.534 172.4544 -42.0087 139.8774 126.964 -51.1499 172.4281 -8.3243 1.4721 -179.2803 -171.584 7.3608 -1.102 177.8427 0.2493 -178.6305 0.7261 -179.1565 -57.4881 67.2988 -178.0754 173.9553 -61.2577 53.368 61.2841 -173.9289 -59.3032 32.4028 -151.6347 161.7391 -22.2985 -83.2011 92.7613 -58.9786 61.6276 -178.4124 176.6275 -62.7662 57.1938 59.6902 -179.7036 -59.7436 81.4375 -95.8916 -158.112 24.559 -40.1677 142.5033 -0.1482 -179.1643 177.3145 -1.7015 -176.118 61.6847 -55.2601 -57.7479 -179.9452 63.11 65.0434 -57.1539 -174.0987 -65.015 174.4578 58.3679 56.7599 -63.7673 -179.8572 174.546 54.0188 -62.0712 -0.1463 -179.9771 178.8459 -0.9848 120.5149 -58.9051 -119.6333 60.9466 -2.7088 177.8712 -1.376 178.4972 179.5018 -0.625 0.3906 179.6901 -179.7761 -0.4766 -179.9656 0.098 -0.5646 179.499 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00122 0.00179 0.00205 0.00251 0.00331 0.00351 0.00470 0.00536 0.00572 0.00783 0.00838 0.01174 0.01181 0.01211 0.01350 0.01482 0.01908 0.02028 0.02187 0.02271 0.02490 0.02962 0.03106 0.03174 0.03606 0.03816 0.03865 0.03887 0.04051 0.04185 0.04286 0.04398 0.04479 0.04556 0.04569 0.04759 0.04927 0.05184 0.05455 0.05508 0.05734 0.06031 0.06053 0.06233 0.06510 0.06837 0.07029 0.07180 0.07823 0.08973 0.09010 0.09624 0.09940 0.10042 0.10293 0.10411 0.10614 0.10623 0.11074 0.11122 0.11669 0.11970 0.12188 0.12834 0.13167 0.14111 0.14388 0.14975 0.15743 0.16092 0.16359 0.18040 0.18137 0.19238 0.19482 0.20027 0.20755 0.21581 0.21879 0.22141 0.22172 0.23429 0.23667 0.23803 0.24135 0.24512 0.25972 0.27590 0.27846 0.28460 0.29136 0.30168 0.30826 0.31096 0.31993 0.32277 0.32541 0.32573 0.32860 0.32917 0.33085 0.33246 0.33374 0.33449 0.33476 0.33876 0.34035 0.34219 0.34356 0.34397 0.34736 0.34824 0.35081 0.35324 0.35454 0.35499 0.36713 0.36998 0.37095 0.37244 0.37371 0.37528 0.37673 0.37865 0.39817 0.42392 0.42754 0.45297 0.45874 0.45954 0.46344 0.52913 0.54575 0.57530 0.61010 0.61826 0.78952 0.82479 Angle between quadratic step and forces= 72.85 degrees. 1 2 3 0.00146593 0.00000108 0.00000000 0.00000039 0.00000000 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 2.51258 2.75518 2.59869 2.58453 2.29143 2.30708 2.79657 2.80539 2.56764 2.70946 2.62035 2.60119 2.47629 2.61974 2.89512 2.90571 2.05995 2.88768 2.06549 2.06305 2.81338 2.05485 2.05694 2.06798 2.06655 2.06578 2.56909 2.86441 2.06364 2.06323 2.90899 2.06958 2.06617 2.71314 2.03834 2.84073 2.07221 2.07057 2.57814 2.03492 2.03844 2.56628 2.03942 2.03712 2.03909 2.51768 2.06020 2.05164 2.05469 2.05440 1.87179 2.06635 2.14556 2.01076 2.16769 2.23688 1.86605 1.84699 1.98297 1.95689 1.87906 1.95965 1.86988 1.80197 1.96754 1.92564 1.85963 1.93817 1.91752 1.84999 1.99976 1.87455 1.88246 1.90471 1.91796 1.88053 2.17322 1.94629 2.16134 2.17850 2.07496 2.02920 1.93851 1.95467 1.92430 1.88167 1.88153 1.88049 2.03327 1.91280 2.33637 1.86574 1.89081 1.89071 1.95037 1.96499 1.89880 1.95278 1.90821 1.89635 1.92107 1.90892 1.87469 1.86206 2.19443 2.22656 1.97672 1.88029 1.91529 1.90099 1.92033 1.86650 1.84107 2.12016 2.32185 1.94295 2.12639 2.21368 1.85611 2.22353 2.20354 1.92198 2.02487 2.33628 1.92734 2.12268 2.23316 2.18742 2.01669 2.07904 2.12307 2.12116 2.03895 0.03855 3.10910 3.05042 0.94603 -1.11102 -3.09918 0.00674 -0.00847 -3.14025 -0.89939 1.34575 -2.96709 2.62681 -1.41123 0.55911 -1.31756 2.84675 0.82416 1.46854 -0.65034 -2.67293 2.67158 -0.50512 -0.09659 3.00990 -0.73319 2.44132 2.21594 -0.89273 3.00944 -0.14529 0.02569 -3.12903 -2.99471 0.12847 -0.01923 3.10394 0.00435 -3.11769 0.01267 -3.12687 -1.00336 1.17459 -3.10800 3.03609 -1.06915 0.93145 1.06961 -3.03563 -1.03504 0.56554 -2.64653 2.82288 -0.38918 -1.45213 1.61899 -1.02937 1.07560 -3.11388 3.08273 -1.09548 0.99822 1.04179 -3.13642 -1.04272 1.42135 -1.67362 -2.75957 0.42864 -0.70106 2.48715 -0.00259 -3.12701 3.09472 -0.02970 -3.07384 1.07660 -0.96447 -1.00789 -3.14064 1.10148 1.13522 -0.99752 -3.03860 -1.13473 3.04486 1.01871 0.99065 -1.11295 -3.13910 3.04640 0.94281 -1.08335 -0.00255 -3.14119 3.12145 -0.01719 2.10338 -1.02809 -2.08800 1.06372 -0.04728 3.10444 -0.02402 3.11536 3.13290 -0.01091 0.00682 3.13618 -3.13769 -0.00832 -3.14099 0.00171 -0.00985 3.13285 0.00002 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00000 0.00002 0.00001 -0.00001 -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 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 -0.00005 0.00004 0.00000 -0.00003 -0.00003 0.00005 -0.00001 0.00005 0.00004 -0.00004 -0.00002 0.00001 -0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00003 0.00001 -0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00003 0.00001 -0.00001 -0.00003 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00000 0.00003 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00002 -0.00000 0.00007 -0.00014 -0.00005 0.00008 -0.00010 0.00001 0.00000 -0.00002 0.00002 0.00000 -0.00006 -0.00009 0.00015 0.00001 0.00001 0.00000 -0.00003 0.00001 -0.00001 0.00003 0.00000 0.00005 -0.00006 -0.00001 -0.00001 -0.00002 0.00002 0.00002 0.00005 -0.00000 -0.00004 0.00002 0.00003 0.00001 -0.00001 -0.00002 -0.00003 -0.00002 -0.00001 0.00004 0.00000 -0.00001 0.00004 -0.00005 0.00002 -0.00001 0.00003 0.00004 -0.00005 0.00002 -0.00003 -0.00002 0.00001 -0.00000 -0.00001 0.00002 0.00002 -0.00002 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00059 0.00097 -0.00042 -0.00036 -0.00037 -0.00026 -0.00004 0.00003 -0.00002 0.00051 0.00044 0.00063 0.00090 0.00082 0.00102 0.00002 0.00008 0.00006 -0.00035 -0.00030 -0.00031 -0.00012 -0.00004 0.00023 0.00031 -0.00040 -0.00049 -0.00044 -0.00052 -0.00007 -0.00006 -0.00003 -0.00002 -0.00006 0.00011 -0.00008 0.00008 0.00016 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0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2357.7775447443 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 -0.0588356857 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 3.077217 0.000000 2.250617 3.290068 0.000000 3.571258 4.421653 5.368751 0.000000 2.686165 3.199959 3.605198 2.287133 0.000000 3.348987 5.281557 4.755184 2.288541 2.371939 0.000000 5.068189 7.267839 6.000021 4.387010 4.280983 2.218926 0.000000 2.373118 3.339278 2.431254 3.598438 1.479882 2.868464 4.289466 0.000000 3.696218 3.685641 2.861207 4.802252 2.520647 4.157557 5.244592 1.532030 0.000000 3.403596 2.436060 4.172265 2.711954 1.484547 3.711415 5.694552 2.546235 3.038518 0.000000 1.329600 2.915059 1.212571 4.165548 2.503631 3.630876 5.112966 1.537634 2.549053 3.247878 0.000000 2.937719 4.135321 4.464237 1.220853 1.358738 1.433787 3.603506 2.494486 3.752263 2.401720 3.261866 0.000000 4.910876 4.849283 4.349698 5.082430 3.023880 4.339158 5.070823 2.547837 1.528093 3.526355 3.913933 4.066403 0.000000 3.104802 1.375165 4.016612 3.237949 2.501774 4.518357 6.641024 3.244476 3.862517 1.488776 3.240170 3.193765 4.729571 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4.380942 2.882290 3.829918 2.087396 2.403813 3.365482 1.090080 2.125921 3.433546 2.078623 2.621046 2.762684 4.212731 4.062096 4.997678 5.248538 6.418996 3.405228 2.428665 5.959107 5.473086 3.835493 6.803414 7.472113 0.000000 3.914614 3.021194 2.974443 5.073303 2.844216 4.880332 6.212466 2.169195 1.093011 2.813392 2.810024 4.191880 2.174745 3.407430 5.010638 6.158306 4.754735 7.406537 6.081991 5.047431 5.216711 4.320967 6.757161 8.073590 8.502611 3.040574 0.000000 3.978319 4.281733 2.583873 5.664964 3.421023 4.729508 5.521937 2.119380 1.091719 4.049806 2.688493 4.552290 2.158868 4.692291 5.020925 6.323445 5.973916 7.549718 5.797540 4.586193 6.386079 5.460473 6.178233 7.908154 8.251633 2.398113 1.744763 0.000000 4.210155 3.310835 5.221155 2.415126 2.086127 3.864063 5.839179 3.416744 3.917573 1.087377 4.229143 2.502469 4.076019 2.111871 5.418258 5.673671 2.820121 7.067480 4.969689 4.598860 4.138031 4.306877 6.021780 8.178647 9.068540 4.143769 3.755764 4.975046 0.000000 4.043696 2.598289 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6.277633 7.373688 7.372048 8.303810 3.066770 2.496665 0.000000 2.571591 3.874862 4.508834 3.953981 4.375694 4.762479 6.671840 4.720872 6.022373 4.544266 3.815798 4.121308 7.145843 3.624549 2.133820 1.093371 3.103468 2.163738 4.669586 6.056918 3.037471 3.532587 5.924444 3.469262 4.516969 5.141323 5.999793 6.450550 4.980431 5.444092 7.447120 7.056507 8.058868 2.510949 3.063866 1.763948 0.000000 4.206184 3.273997 5.792543 3.066782 3.842893 5.090976 7.302443 4.950266 5.850051 3.027670 4.888543 3.769880 6.531223 2.173581 4.740882 4.375696 1.078642 5.402490 5.609245 6.296775 2.261284 3.284142 6.941227 6.793919 7.745931 5.701894 5.529517 6.712425 2.847308 3.910264 7.108585 5.980395 7.334997 4.745233 5.805727 4.776073 3.344878 0.000000 4.527763 6.017398 6.147868 6.129489 6.713709 6.685963 8.263333 6.871058 8.179707 6.967835 5.742453 6.340772 9.385357 5.977080 3.455338 2.144850 5.298851 1.096568 6.190076 7.934333 4.840922 5.342318 7.262840 2.128650 3.207077 7.127743 8.190966 8.426142 7.388899 7.841893 9.597550 9.393734 10.289470 3.750847 3.851302 2.501607 2.426696 5.437574 0.000000 4.069273 5.071142 5.158910 6.431380 6.446853 6.932594 8.601557 6.369405 7.465137 6.557726 5.036071 6.438492 8.823069 5.414085 2.764631 2.170128 4.914887 1.095699 6.734036 8.105981 4.103788 4.245134 7.817929 2.142070 2.650027 6.788380 7.325290 7.608961 7.175262 7.257321 9.162697 8.939504 9.607910 2.566969 3.195117 3.076658 2.508684 5.385817 1.761617 0.000000 3.606319 6.037938 5.567193 2.844089 3.926042 2.154438 3.320282 4.418273 5.906021 5.002590 4.501689 2.771883 6.376447 5.274278 4.294829 3.877393 5.356048 5.170533 1.076831 3.242869 6.192737 6.529429 2.241859 5.638333 6.821202 4.048621 6.498194 6.368767 5.097400 5.928561 6.121649 6.231049 7.465272 5.286645 4.563702 3.009400 3.943306 5.162914 5.291365 6.018862 0.000000 4.708626 6.076694 5.258751 3.837173 2.969058 2.150493 2.139057 3.051007 3.604822 4.232571 4.365759 2.842232 3.086010 5.462502 6.088028 6.656016 6.394689 8.160379 3.247629 1.078696 7.461671 7.248338 3.206164 8.606032 9.452531 2.387244 4.534331 4.108119 4.395475 4.453219 2.404722 3.030153 4.049152 6.740157 6.267597 6.256111 6.635344 6.506825 8.663743 8.673569 4.220904 0.000000 4.660484 3.275131 5.762066 5.401485 5.525087 6.943134 9.104394 6.063610 6.825659 4.748139 5.331296 5.773562 7.924082 3.289717 4.419029 4.108913 2.260136 4.435759 7.309499 8.166178 1.079217 2.177683 8.635040 5.865722 6.480290 6.918294 6.278856 7.408526 5.065558 5.346180 8.608084 7.655959 8.588587 3.900135 5.454506 4.996149 3.239634 2.748966 4.560643 3.886569 6.729962 8.411082 0.000000 4.082907 2.079902 4.007079 6.119884 5.146460 6.973545 8.922072 5.050853 5.368406 4.491667 4.106618 5.936207 6.695058 3.203506 3.870592 4.513299 3.307443 4.948857 7.593038 7.918814 2.243873 1.077997 8.738105 5.968764 6.181628 5.999821 4.653576 5.671290 5.283365 4.636665 7.469970 6.746764 7.140762 2.922687 4.664613 5.508727 4.143362 4.339443 5.617712 4.245569 7.308212 7.959479 2.744735 0.000000 5.524925 8.191013 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8.472115 2.114571 1.085680 7.972253 9.172003 8.741500 9.926141 9.761993 10.426083 10.810560 11.120571 4.714134 3.898837 4.710001 5.469932 8.741354 4.115687 3.732705 7.341887 9.924996 7.557851 7.137824 8.528258 2.432599 0.000000 5.354868 6.679793 5.693547 8.365737 8.000184 8.324599 9.600940 7.506317 8.445016 8.327267 6.004477 8.113160 9.896864 7.315782 3.904132 3.921668 7.099215 2.786416 8.038328 9.287003 6.228227 5.967751 8.857238 2.114819 1.087296 7.755580 8.391191 8.269774 9.106460 8.873140 10.134347 10.255745 10.584092 3.682789 3.613173 4.546206 4.680096 7.698848 3.523826 2.461423 7.458620 9.856210 6.099349 5.616365 9.118153 3.072995 1.851011 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2642682 0.1838484 0.1445883 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= 1.46D-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= 708 708 708 708 708 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1165.29005307350 -1165.29005307 1 1.160428766221e+03 -7.431732689174e+03 2.748292872958e+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. 14865 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= 2.13D+02 5.30D+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= 4.68D+01 1.08D+00. 144 vectors produced by pass 2 Test12= 5.48D-14 1.00D-09 XBig12= 4.27D-01 5.05D-02. 144 vectors produced by pass 3 Test12= 5.48D-14 1.00D-09 XBig12= 1.77D-03 4.83D-03. 144 vectors produced by pass 4 Test12= 5.48D-14 1.00D-09 XBig12= 3.58D-06 1.32D-04. 123 vectors produced by pass 5 Test12= 5.48D-14 1.00D-09 XBig12= 6.62D-09 4.78D-06. 34 vectors produced by pass 6 Test12= 5.48D-14 1.00D-09 XBig12= 1.01D-11 2.60D-07. 3 vectors produced by pass 7 Test12= 5.48D-14 1.00D-09 XBig12= 1.47D-14 1.35D-08. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 880 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 319.64 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 332.967 -14.877 308.844 -7.475 -11.354 317.106 349.458 -16.246 327.528 -10.078 -17.341 369.102 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT175972.800S Wed Jan 12 14:12:52 2022 1.05727875e+00 -1.28947421e+00 -2.04067493e-01 3.32967328e+02 -1.48772818e+01 3.08844060e+02 -7.47469882e+00 -1.13543404e+01 3.17105576e+02 -10.7771 -7.0482 -0.0006 -0.0004 0.0006 12.1804 16.2493 26.7386 31.1114 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 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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 12-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/CONF132/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 CONF132 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 2357.7775447443 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 -0.0588356857 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 3.077217 0.000000 2.250617 3.290068 0.000000 3.571258 4.421653 5.368751 0.000000 2.686165 3.199959 3.605198 2.287133 0.000000 3.348987 5.281557 4.755184 2.288541 2.371939 0.000000 5.068189 7.267839 6.000021 4.387010 4.280983 2.218926 0.000000 2.373118 3.339278 2.431254 3.598438 1.479882 2.868464 4.289466 0.000000 3.696218 3.685641 2.861207 4.802252 2.520647 4.157557 5.244592 1.532030 0.000000 3.403596 2.436060 4.172265 2.711954 1.484547 3.711415 5.694552 2.546235 3.038518 0.000000 1.329600 2.915059 1.212571 4.165548 2.503631 3.630876 5.112966 1.537634 2.549053 3.247878 0.000000 2.937719 4.135321 4.464237 1.220853 1.358738 1.433787 3.603506 2.494486 3.752263 2.401720 3.261866 0.000000 4.910876 4.849283 4.349698 5.082430 3.023880 4.339158 5.070823 2.547837 1.528093 3.526355 3.913933 4.066403 0.000000 3.104802 1.375165 4.016612 3.237949 2.501774 4.518357 6.641024 3.244476 3.862517 1.488776 3.240170 3.193765 4.729571 0.000000 1.457980 3.644023 2.710704 4.695037 4.112318 4.600645 6.178586 3.743751 4.918391 4.626488 2.386684 4.267227 6.249779 3.947017 0.000000 2.389166 4.369241 4.181656 4.517005 4.690492 4.811415 6.480494 4.735369 6.065939 5.116983 3.636445 4.454825 7.263214 4.325002 1.515779 0.000000 3.621809 2.234578 4.937674 3.405385 3.513865 5.101429 7.309938 4.384215 5.180482 2.621025 4.159013 3.776069 6.036133 1.359504 4.119031 4.042058 0.000000 3.778879 5.386672 5.176423 5.976220 6.190568 6.312683 7.864419 6.150486 7.394164 6.505224 4.897248 5.988193 8.676411 5.531448 2.531164 1.539369 5.065995 0.000000 3.731780 6.136265 5.398595 2.914199 3.585822 1.386628 2.259075 3.964368 5.359335 4.850337 4.334829 2.492675 5.658025 5.396172 4.662828 4.566504 5.724647 5.939564 0.000000 4.317838 6.145808 5.219361 3.459148 3.054219 1.376490 1.310398 3.202849 4.136281 4.440360 4.247426 2.527742 3.945092 5.485254 5.604160 6.011604 6.253178 7.490663 2.219962 0.000000 3.894998 2.234415 4.913923 4.679231 4.533301 6.132682 8.294278 5.058293 5.767802 3.721814 4.428758 4.920372 6.850353 2.242897 3.920280 3.885514 1.435732 4.542194 6.646167 7.291157 0.000000 3.571994 1.367674 3.966484 5.128014 4.341397 6.180092 8.226517 4.503494 4.977752 3.596712 3.744785 5.047184 6.203081 2.208351 3.616486 4.093286 2.236754 4.776143 6.826796 7.187994 1.358016 0.000000 4.752243 7.256771 6.083094 4.122187 4.518706 2.189572 1.386308 4.653841 5.883149 5.893411 5.142537 3.572550 5.987482 6.590068 5.654100 5.683029 7.030781 6.976810 1.364292 2.151687 7.945062 8.027085 0.000000 4.415958 6.442728 5.477922 6.960894 7.007752 6.851754 8.061464 6.718298 7.938420 7.539132 5.390207 6.802537 9.243822 6.702820 3.086069 2.541045 6.415205 1.503249 6.327082 7.881706 5.910196 5.941351 7.140342 0.000000 5.163615 6.955167 5.731763 8.063003 7.838237 7.855528 8.983889 7.360392 8.423138 8.330293 5.918030 7.802825 9.812361 7.441284 3.749659 3.611922 7.238612 2.520141 7.418612 8.796547 6.549881 6.380351 8.156389 1.332297 0.000000 2.742417 4.380942 2.882290 3.829918 2.087396 2.403813 3.365482 1.090080 2.125921 3.433546 2.078623 2.621046 2.762684 4.212731 4.062096 4.997678 5.248538 6.418996 3.405228 2.428665 5.959107 5.473086 3.835493 6.803414 7.472113 0.000000 3.914614 3.021194 2.974443 5.073303 2.844216 4.880332 6.212466 2.169195 1.093011 2.813392 2.810024 4.191880 2.174745 3.407430 5.010638 6.158306 4.754735 7.406537 6.081991 5.047431 5.216711 4.320967 6.757161 8.073590 8.502611 3.040574 0.000000 3.978319 4.281733 2.583873 5.664964 3.421023 4.729508 5.521937 2.119380 1.091719 4.049806 2.688493 4.552290 2.158868 4.692291 5.020925 6.323445 5.973916 7.549718 5.797540 4.586193 6.386079 5.460473 6.178233 7.908154 8.251633 2.398113 1.744763 0.000000 4.210155 3.310835 5.221155 2.415126 2.086127 3.864063 5.839179 3.416744 3.917573 1.087377 4.229143 2.502469 4.076019 2.111871 5.418258 5.673671 2.820121 7.067480 4.969689 4.598860 4.138031 4.306877 6.021780 8.178647 9.068540 4.143769 3.755764 4.975046 0.000000 4.043696 2.598289 4.244161 3.718473 2.092770 4.411259 6.178416 2.701250 2.590818 1.088488 3.541397 3.256228 2.952144 2.122252 5.254941 5.949859 3.383340 7.294718 5.656636 4.884761 4.288507 3.894658 6.571241 8.270788 8.949293 3.648175 2.134032 3.626228 1.757479 0.000000 5.130765 5.640199 4.675923 5.226772 3.361989 4.036060 4.305660 2.805323 2.175986 4.205189 4.201020 4.131439 1.094330 5.444830 6.482546 7.461922 6.691240 8.898281 5.274642 3.330892 7.552754 6.963163 5.369051 9.342766 9.941329 2.575053 3.085123 2.508814 4.678513 3.834258 0.000000 5.084792 4.759974 4.927553 4.536518 2.740992 4.177321 5.130820 2.839410 2.186926 3.001339 4.291763 3.691902 1.093573 4.373552 6.485103 7.324402 5.615031 8.784143 5.557798 3.904286 6.591630 6.118813 5.999116 9.495162 10.169569 3.175693 2.559682 3.081292 3.305553 2.442717 1.767937 0.000000 5.808553 5.406624 4.930374 6.109297 4.033467 5.428469 6.032733 3.491180 2.164869 4.312551 4.706045 5.132997 1.093164 5.441717 7.076975 8.174474 6.781650 9.538753 6.740269 4.965575 7.510010 6.752532 7.016566 10.088103 10.567592 3.745112 2.498923 2.496384 4.852751 3.535368 1.767518 1.766234 0.000000 2.078453 3.155048 2.629816 5.267962 4.476478 5.409343 7.075438 4.066448 4.993327 4.695504 2.624475 4.874153 6.424208 3.785287 1.092031 2.171807 3.951184 2.782796 5.633614 6.385963 3.427614 2.889340 6.652429 3.452245 3.840367 4.594785 4.861735 5.071363 5.559515 5.192513 6.811724 6.673028 7.140394 0.000000 2.078214 4.523242 2.727148 5.434886 4.722412 4.908743 6.144634 4.082398 5.196204 5.437470 2.689112 4.863935 6.531884 4.914045 1.091815 2.181937 5.191381 2.852393 4.840013 5.744192 4.981116 4.561644 5.619330 2.836013 3.308665 4.176510 5.425332 5.085919 6.269023 5.987279 6.635954 6.914908 7.329285 1.775612 0.000000 2.635590 5.087407 4.602652 4.270663 4.716307 4.293261 5.775378 4.814004 6.262679 5.382305 3.918509 4.211335 7.324674 4.844956 2.143853 1.095177 4.618982 2.173960 3.780404 5.479897 4.731659 5.004774 4.833378 2.775248 3.994953 4.857397 6.526733 6.525094 5.841002 6.277633 7.373688 7.372048 8.303810 3.066770 2.496665 0.000000 2.571591 3.874862 4.508834 3.953981 4.375694 4.762479 6.671840 4.720872 6.022373 4.544266 3.815798 4.121308 7.145843 3.624549 2.133820 1.093371 3.103468 2.163738 4.669586 6.056918 3.037471 3.532587 5.924444 3.469262 4.516969 5.141323 5.999793 6.450550 4.980431 5.444092 7.447120 7.056507 8.058868 2.510949 3.063866 1.763948 0.000000 4.206184 3.273997 5.792543 3.066782 3.842893 5.090976 7.302443 4.950266 5.850051 3.027670 4.888543 3.769880 6.531223 2.173581 4.740882 4.375696 1.078642 5.402490 5.609245 6.296775 2.261284 3.284142 6.941227 6.793919 7.745931 5.701894 5.529517 6.712425 2.847308 3.910264 7.108585 5.980395 7.334997 4.745233 5.805727 4.776073 3.344878 0.000000 4.527763 6.017398 6.147868 6.129489 6.713709 6.685963 8.263333 6.871058 8.179707 6.967835 5.742453 6.340772 9.385357 5.977080 3.455338 2.144850 5.298851 1.096568 6.190076 7.934333 4.840922 5.342318 7.262840 2.128650 3.207077 7.127743 8.190966 8.426142 7.388899 7.841893 9.597550 9.393734 10.289470 3.750847 3.851302 2.501607 2.426696 5.437574 0.000000 4.069273 5.071142 5.158910 6.431380 6.446853 6.932594 8.601557 6.369405 7.465137 6.557726 5.036071 6.438492 8.823069 5.414085 2.764631 2.170128 4.914887 1.095699 6.734036 8.105981 4.103788 4.245134 7.817929 2.142070 2.650027 6.788380 7.325290 7.608961 7.175262 7.257321 9.162697 8.939504 9.607910 2.566969 3.195117 3.076658 2.508684 5.385817 1.761617 0.000000 3.606319 6.037938 5.567193 2.844089 3.926042 2.154438 3.320282 4.418273 5.906021 5.002590 4.501689 2.771883 6.376447 5.274278 4.294829 3.877393 5.356048 5.170533 1.076831 3.242869 6.192737 6.529429 2.241859 5.638333 6.821202 4.048621 6.498194 6.368767 5.097400 5.928561 6.121649 6.231049 7.465272 5.286645 4.563702 3.009400 3.943306 5.162914 5.291365 6.018862 0.000000 4.708626 6.076694 5.258751 3.837173 2.969058 2.150493 2.139057 3.051007 3.604822 4.232571 4.365759 2.842232 3.086010 5.462502 6.088028 6.656016 6.394689 8.160379 3.247629 1.078696 7.461671 7.248338 3.206164 8.606032 9.452531 2.387244 4.534331 4.108119 4.395475 4.453219 2.404722 3.030153 4.049152 6.740157 6.267597 6.256111 6.635344 6.506825 8.663743 8.673569 4.220904 0.000000 4.660484 3.275131 5.762066 5.401485 5.525087 6.943134 9.104394 6.063610 6.825659 4.748139 5.331296 5.773562 7.924082 3.289717 4.419029 4.108913 2.260136 4.435759 7.309499 8.166178 1.079217 2.177683 8.635040 5.865722 6.480290 6.918294 6.278856 7.408526 5.065558 5.346180 8.608084 7.655959 8.588587 3.900135 5.454506 4.996149 3.239634 2.748966 4.560643 3.886569 6.729962 8.411082 0.000000 4.082907 2.079902 4.007079 6.119884 5.146460 6.973545 8.922072 5.050853 5.368406 4.491667 4.106618 5.936207 6.695058 3.203506 3.870592 4.513299 3.307443 4.948857 7.593038 7.918814 2.243873 1.077997 8.738105 5.968764 6.181628 5.999821 4.653576 5.671290 5.283365 4.636665 7.469970 6.746764 7.140762 2.922687 4.664613 5.508727 4.143362 4.339443 5.617712 4.245569 7.308212 7.959479 2.744735 0.000000 5.524925 8.191013 6.859625 5.038816 5.566027 3.245583 2.157485 5.640579 6.873806 6.932156 5.991237 4.591949 7.000118 7.551753 6.245131 6.157848 7.908348 7.309185 2.199157 3.175460 8.762703 8.881156 1.079040 7.309482 8.320713 4.787482 7.763189 7.086904 7.053694 7.632631 6.327933 7.052900 8.007894 7.293357 6.093636 5.204563 6.499303 7.783791 7.529744 8.232514 2.763476 4.193293 9.383738 9.561006 0.000000 4.642418 7.033251 5.863032 6.916723 7.125517 6.599428 7.591282 6.860276 8.168859 7.823283 5.660850 6.753027 9.376950 7.146928 3.512704 2.862464 6.892765 2.204965 5.883785 7.577050 6.582856 6.678002 6.570486 1.090211 2.092190 6.784094 8.436749 8.137544 8.403028 8.606033 9.355207 9.625141 10.273701 4.134945 3.136475 2.657977 3.834388 7.163701 2.544914 3.093087 5.184060 8.393131 6.596426 6.813640 6.602638 0.000000 5.886171 7.864941 6.292779 8.835078 8.560500 8.403428 9.304426 7.975506 9.013019 9.167263 6.555136 8.503192 10.380470 8.367287 4.541850 4.496135 8.237748 3.507826 7.884404 9.243181 7.594516 7.367725 8.472115 2.114571 1.085680 7.972253 9.172003 8.741500 9.926141 9.761993 10.426083 10.810560 11.120571 4.714134 3.898837 4.710001 5.469932 8.741354 4.115687 3.732705 7.341887 9.924996 7.557851 7.137824 8.528258 2.432599 0.000000 5.354868 6.679793 5.693547 8.365737 8.000184 8.324599 9.600940 7.506317 8.445016 8.327267 6.004477 8.113160 9.896864 7.315782 3.904132 3.921668 7.099215 2.786416 8.038328 9.287003 6.228227 5.967751 8.857238 2.114819 1.087296 7.755580 8.391191 8.269774 9.106460 8.873140 10.134347 10.255745 10.584092 3.682789 3.613173 4.546206 4.680096 7.698848 3.523826 2.461423 7.458620 9.856210 6.099349 5.616365 9.118153 3.072995 1.851011 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2642682 0.1838484 0.1445883 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= 1.46D-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= 708 708 708 708 708 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1165.29005307347 -1165.29005307 1 1.160428765840e+03 -7.431732688048e+03 2.748292872213e+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. PT1480.100S Wed Jan 12 14:13:52 2022 GINC-BELVIS2 PAULAPLA 12-Jan-2022 0 Wavefunction pefurazoate CONF132 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1165.2900531 RMSD=2.666e-09 Dipole=-1.4045737,-0.9021271,-0.1885846 Quadrupole=-0.9497044,7.2905326,-6.3408281,-11.7217795,0.1597796,7.9143268 PG=C01 [X(C18H23N3O4)] 0 0.2181817169 -0.745986986 0.4877629383 0 -2.8252044754 -0.3897585979 0.2046226336 0 -0.5607047522 -0.5239526932 2.5875993835 0 0.2977291094 1.4411647399 -2.3342796648 0 -0.4836193492 1.7519698133 -0.2073399585 0 1.8278398984 1.9370853121 -0.7063225602 0 3.5968875963 3.0111206017 0.094021587 0 -0.2406879478 1.463016327 1.2235829107 0 -1.1571041637 2.2432910576 2.1714585083 0 -1.8725737706 1.6519568947 -0.7218129718 0 -0.2458714562 -0.0460465866 1.5185747483 0 0.4902041767 1.6763727974 -1.1518617029 0 -1.0486524335 3.7561274765 1.9853619213 0 -2.3623051875 0.2594790109 -0.915776714 0 0.3114601018 -2.1932005919 0.6380215299 0 0.7376339418 -2.7491890121 -0.706165762 0 -2.4224635237 -0.5776040257 -1.9853207909 0 0.7797373846 -4.2879797497 -0.7033991046 0 2.9420470673 1.2276671716 -1.1282295528 0 2.2887538118 3.0136532031 0.0170618013 0 -2.9504641937 -1.8232438685 -1.5047754802 0 -3.1714093786 -1.6572059416 -0.1751806753 0 4.0148641444 1.892731925 -0.6105001402 0 1.8224262692 -4.8515963531 0.2212058824 0 1.5827549307 -5.6678952987 1.2465001323 0 0.7835375621 1.7585260109 1.4514227299 0 -2.1914275193 1.9074130558 2.0617549331 0 -0.85867 1.9719651311 3.1859383793 0 -1.9055429684 2.1771320126 -1.6733873343 0 -2.5242155989 2.1804965752 -0.0284049854 0 -0.0237387828 4.1007315022 2.1537606084 0 -1.3452685331 4.0673871462 0.9798581208 0 -1.6963721922 4.2725584096 2.6986403191 0 -0.6675663832 -2.5710199199 0.9401679612 0 1.0318245508 -2.4105378633 1.4291601181 0 1.7215774155 -2.3467849728 -0.9694881866 0 0.0301200551 -2.4070829068 -1.466328395 0 -2.1118833881 -0.3388737141 -2.9903167206 0 0.9960031604 -4.6180159265 -1.7265151791 0 -0.2075751808 -4.6846986224 -0.4418964064 0 2.8483969292 0.3385132338 -1.7283960561 0 1.6179538157 3.7494214185 0.4320997964 0 -3.1362860659 -2.7201585497 -2.0754968711 0 -3.5576313864 -2.2951917896 0.6032043738 0 5.0595268456 1.6371841771 -0.6982695927 0 2.8479208043 -4.5427357445 0.0174236692 0 2.38390373 -6.0397972424 1.8778082694 0 0.5745484053 -5.9941416923 1.4900048764 Gaussian 16 12-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/CONF132/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 CONF132 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 2357.7775447443 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 -0.0588356857 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 3.077217 0.000000 2.250617 3.290068 0.000000 3.571258 4.421653 5.368751 0.000000 2.686165 3.199959 3.605198 2.287133 0.000000 3.348987 5.281557 4.755184 2.288541 2.371939 0.000000 5.068189 7.267839 6.000021 4.387010 4.280983 2.218926 0.000000 2.373118 3.339278 2.431254 3.598438 1.479882 2.868464 4.289466 0.000000 3.696218 3.685641 2.861207 4.802252 2.520647 4.157557 5.244592 1.532030 0.000000 3.403596 2.436060 4.172265 2.711954 1.484547 3.711415 5.694552 2.546235 3.038518 0.000000 1.329600 2.915059 1.212571 4.165548 2.503631 3.630876 5.112966 1.537634 2.549053 3.247878 0.000000 2.937719 4.135321 4.464237 1.220853 1.358738 1.433787 3.603506 2.494486 3.752263 2.401720 3.261866 0.000000 4.910876 4.849283 4.349698 5.082430 3.023880 4.339158 5.070823 2.547837 1.528093 3.526355 3.913933 4.066403 0.000000 3.104802 1.375165 4.016612 3.237949 2.501774 4.518357 6.641024 3.244476 3.862517 1.488776 3.240170 3.193765 4.729571 0.000000 1.457980 3.644023 2.710704 4.695037 4.112318 4.600645 6.178586 3.743751 4.918391 4.626488 2.386684 4.267227 6.249779 3.947017 0.000000 2.389166 4.369241 4.181656 4.517005 4.690492 4.811415 6.480494 4.735369 6.065939 5.116983 3.636445 4.454825 7.263214 4.325002 1.515779 0.000000 3.621809 2.234578 4.937674 3.405385 3.513865 5.101429 7.309938 4.384215 5.180482 2.621025 4.159013 3.776069 6.036133 1.359504 4.119031 4.042058 0.000000 3.778879 5.386672 5.176423 5.976220 6.190568 6.312683 7.864419 6.150486 7.394164 6.505224 4.897248 5.988193 8.676411 5.531448 2.531164 1.539369 5.065995 0.000000 3.731780 6.136265 5.398595 2.914199 3.585822 1.386628 2.259075 3.964368 5.359335 4.850337 4.334829 2.492675 5.658025 5.396172 4.662828 4.566504 5.724647 5.939564 0.000000 4.317838 6.145808 5.219361 3.459148 3.054219 1.376490 1.310398 3.202849 4.136281 4.440360 4.247426 2.527742 3.945092 5.485254 5.604160 6.011604 6.253178 7.490663 2.219962 0.000000 3.894998 2.234415 4.913923 4.679231 4.533301 6.132682 8.294278 5.058293 5.767802 3.721814 4.428758 4.920372 6.850353 2.242897 3.920280 3.885514 1.435732 4.542194 6.646167 7.291157 0.000000 3.571994 1.367674 3.966484 5.128014 4.341397 6.180092 8.226517 4.503494 4.977752 3.596712 3.744785 5.047184 6.203081 2.208351 3.616486 4.093286 2.236754 4.776143 6.826796 7.187994 1.358016 0.000000 4.752243 7.256771 6.083094 4.122187 4.518706 2.189572 1.386308 4.653841 5.883149 5.893411 5.142537 3.572550 5.987482 6.590068 5.654100 5.683029 7.030781 6.976810 1.364292 2.151687 7.945062 8.027085 0.000000 4.415958 6.442728 5.477922 6.960894 7.007752 6.851754 8.061464 6.718298 7.938420 7.539132 5.390207 6.802537 9.243822 6.702820 3.086069 2.541045 6.415205 1.503249 6.327082 7.881706 5.910196 5.941351 7.140342 0.000000 5.163615 6.955167 5.731763 8.063003 7.838237 7.855528 8.983889 7.360392 8.423138 8.330293 5.918030 7.802825 9.812361 7.441284 3.749659 3.611922 7.238612 2.520141 7.418612 8.796547 6.549881 6.380351 8.156389 1.332297 0.000000 2.742417 4.380942 2.882290 3.829918 2.087396 2.403813 3.365482 1.090080 2.125921 3.433546 2.078623 2.621046 2.762684 4.212731 4.062096 4.997678 5.248538 6.418996 3.405228 2.428665 5.959107 5.473086 3.835493 6.803414 7.472113 0.000000 3.914614 3.021194 2.974443 5.073303 2.844216 4.880332 6.212466 2.169195 1.093011 2.813392 2.810024 4.191880 2.174745 3.407430 5.010638 6.158306 4.754735 7.406537 6.081991 5.047431 5.216711 4.320967 6.757161 8.073590 8.502611 3.040574 0.000000 3.978319 4.281733 2.583873 5.664964 3.421023 4.729508 5.521937 2.119380 1.091719 4.049806 2.688493 4.552290 2.158868 4.692291 5.020925 6.323445 5.973916 7.549718 5.797540 4.586193 6.386079 5.460473 6.178233 7.908154 8.251633 2.398113 1.744763 0.000000 4.210155 3.310835 5.221155 2.415126 2.086127 3.864063 5.839179 3.416744 3.917573 1.087377 4.229143 2.502469 4.076019 2.111871 5.418258 5.673671 2.820121 7.067480 4.969689 4.598860 4.138031 4.306877 6.021780 8.178647 9.068540 4.143769 3.755764 4.975046 0.000000 4.043696 2.598289 4.244161 3.718473 2.092770 4.411259 6.178416 2.701250 2.590818 1.088488 3.541397 3.256228 2.952144 2.122252 5.254941 5.949859 3.383340 7.294718 5.656636 4.884761 4.288507 3.894658 6.571241 8.270788 8.949293 3.648175 2.134032 3.626228 1.757479 0.000000 5.130765 5.640199 4.675923 5.226772 3.361989 4.036060 4.305660 2.805323 2.175986 4.205189 4.201020 4.131439 1.094330 5.444830 6.482546 7.461922 6.691240 8.898281 5.274642 3.330892 7.552754 6.963163 5.369051 9.342766 9.941329 2.575053 3.085123 2.508814 4.678513 3.834258 0.000000 5.084792 4.759974 4.927553 4.536518 2.740992 4.177321 5.130820 2.839410 2.186926 3.001339 4.291763 3.691902 1.093573 4.373552 6.485103 7.324402 5.615031 8.784143 5.557798 3.904286 6.591630 6.118813 5.999116 9.495162 10.169569 3.175693 2.559682 3.081292 3.305553 2.442717 1.767937 0.000000 5.808553 5.406624 4.930374 6.109297 4.033467 5.428469 6.032733 3.491180 2.164869 4.312551 4.706045 5.132997 1.093164 5.441717 7.076975 8.174474 6.781650 9.538753 6.740269 4.965575 7.510010 6.752532 7.016566 10.088103 10.567592 3.745112 2.498923 2.496384 4.852751 3.535368 1.767518 1.766234 0.000000 2.078453 3.155048 2.629816 5.267962 4.476478 5.409343 7.075438 4.066448 4.993327 4.695504 2.624475 4.874153 6.424208 3.785287 1.092031 2.171807 3.951184 2.782796 5.633614 6.385963 3.427614 2.889340 6.652429 3.452245 3.840367 4.594785 4.861735 5.071363 5.559515 5.192513 6.811724 6.673028 7.140394 0.000000 2.078214 4.523242 2.727148 5.434886 4.722412 4.908743 6.144634 4.082398 5.196204 5.437470 2.689112 4.863935 6.531884 4.914045 1.091815 2.181937 5.191381 2.852393 4.840013 5.744192 4.981116 4.561644 5.619330 2.836013 3.308665 4.176510 5.425332 5.085919 6.269023 5.987279 6.635954 6.914908 7.329285 1.775612 0.000000 2.635590 5.087407 4.602652 4.270663 4.716307 4.293261 5.775378 4.814004 6.262679 5.382305 3.918509 4.211335 7.324674 4.844956 2.143853 1.095177 4.618982 2.173960 3.780404 5.479897 4.731659 5.004774 4.833378 2.775248 3.994953 4.857397 6.526733 6.525094 5.841002 6.277633 7.373688 7.372048 8.303810 3.066770 2.496665 0.000000 2.571591 3.874862 4.508834 3.953981 4.375694 4.762479 6.671840 4.720872 6.022373 4.544266 3.815798 4.121308 7.145843 3.624549 2.133820 1.093371 3.103468 2.163738 4.669586 6.056918 3.037471 3.532587 5.924444 3.469262 4.516969 5.141323 5.999793 6.450550 4.980431 5.444092 7.447120 7.056507 8.058868 2.510949 3.063866 1.763948 0.000000 4.206184 3.273997 5.792543 3.066782 3.842893 5.090976 7.302443 4.950266 5.850051 3.027670 4.888543 3.769880 6.531223 2.173581 4.740882 4.375696 1.078642 5.402490 5.609245 6.296775 2.261284 3.284142 6.941227 6.793919 7.745931 5.701894 5.529517 6.712425 2.847308 3.910264 7.108585 5.980395 7.334997 4.745233 5.805727 4.776073 3.344878 0.000000 4.527763 6.017398 6.147868 6.129489 6.713709 6.685963 8.263333 6.871058 8.179707 6.967835 5.742453 6.340772 9.385357 5.977080 3.455338 2.144850 5.298851 1.096568 6.190076 7.934333 4.840922 5.342318 7.262840 2.128650 3.207077 7.127743 8.190966 8.426142 7.388899 7.841893 9.597550 9.393734 10.289470 3.750847 3.851302 2.501607 2.426696 5.437574 0.000000 4.069273 5.071142 5.158910 6.431380 6.446853 6.932594 8.601557 6.369405 7.465137 6.557726 5.036071 6.438492 8.823069 5.414085 2.764631 2.170128 4.914887 1.095699 6.734036 8.105981 4.103788 4.245134 7.817929 2.142070 2.650027 6.788380 7.325290 7.608961 7.175262 7.257321 9.162697 8.939504 9.607910 2.566969 3.195117 3.076658 2.508684 5.385817 1.761617 0.000000 3.606319 6.037938 5.567193 2.844089 3.926042 2.154438 3.320282 4.418273 5.906021 5.002590 4.501689 2.771883 6.376447 5.274278 4.294829 3.877393 5.356048 5.170533 1.076831 3.242869 6.192737 6.529429 2.241859 5.638333 6.821202 4.048621 6.498194 6.368767 5.097400 5.928561 6.121649 6.231049 7.465272 5.286645 4.563702 3.009400 3.943306 5.162914 5.291365 6.018862 0.000000 4.708626 6.076694 5.258751 3.837173 2.969058 2.150493 2.139057 3.051007 3.604822 4.232571 4.365759 2.842232 3.086010 5.462502 6.088028 6.656016 6.394689 8.160379 3.247629 1.078696 7.461671 7.248338 3.206164 8.606032 9.452531 2.387244 4.534331 4.108119 4.395475 4.453219 2.404722 3.030153 4.049152 6.740157 6.267597 6.256111 6.635344 6.506825 8.663743 8.673569 4.220904 0.000000 4.660484 3.275131 5.762066 5.401485 5.525087 6.943134 9.104394 6.063610 6.825659 4.748139 5.331296 5.773562 7.924082 3.289717 4.419029 4.108913 2.260136 4.435759 7.309499 8.166178 1.079217 2.177683 8.635040 5.865722 6.480290 6.918294 6.278856 7.408526 5.065558 5.346180 8.608084 7.655959 8.588587 3.900135 5.454506 4.996149 3.239634 2.748966 4.560643 3.886569 6.729962 8.411082 0.000000 4.082907 2.079902 4.007079 6.119884 5.146460 6.973545 8.922072 5.050853 5.368406 4.491667 4.106618 5.936207 6.695058 3.203506 3.870592 4.513299 3.307443 4.948857 7.593038 7.918814 2.243873 1.077997 8.738105 5.968764 6.181628 5.999821 4.653576 5.671290 5.283365 4.636665 7.469970 6.746764 7.140762 2.922687 4.664613 5.508727 4.143362 4.339443 5.617712 4.245569 7.308212 7.959479 2.744735 0.000000 5.524925 8.191013 6.859625 5.038816 5.566027 3.245583 2.157485 5.640579 6.873806 6.932156 5.991237 4.591949 7.000118 7.551753 6.245131 6.157848 7.908348 7.309185 2.199157 3.175460 8.762703 8.881156 1.079040 7.309482 8.320713 4.787482 7.763189 7.086904 7.053694 7.632631 6.327933 7.052900 8.007894 7.293357 6.093636 5.204563 6.499303 7.783791 7.529744 8.232514 2.763476 4.193293 9.383738 9.561006 0.000000 4.642418 7.033251 5.863032 6.916723 7.125517 6.599428 7.591282 6.860276 8.168859 7.823283 5.660850 6.753027 9.376950 7.146928 3.512704 2.862464 6.892765 2.204965 5.883785 7.577050 6.582856 6.678002 6.570486 1.090211 2.092190 6.784094 8.436749 8.137544 8.403028 8.606033 9.355207 9.625141 10.273701 4.134945 3.136475 2.657977 3.834388 7.163701 2.544914 3.093087 5.184060 8.393131 6.596426 6.813640 6.602638 0.000000 5.886171 7.864941 6.292779 8.835078 8.560500 8.403428 9.304426 7.975506 9.013019 9.167263 6.555136 8.503192 10.380470 8.367287 4.541850 4.496135 8.237748 3.507826 7.884404 9.243181 7.594516 7.367725 8.472115 2.114571 1.085680 7.972253 9.172003 8.741500 9.926141 9.761993 10.426083 10.810560 11.120571 4.714134 3.898837 4.710001 5.469932 8.741354 4.115687 3.732705 7.341887 9.924996 7.557851 7.137824 8.528258 2.432599 0.000000 5.354868 6.679793 5.693547 8.365737 8.000184 8.324599 9.600940 7.506317 8.445016 8.327267 6.004477 8.113160 9.896864 7.315782 3.904132 3.921668 7.099215 2.786416 8.038328 9.287003 6.228227 5.967751 8.857238 2.114819 1.087296 7.755580 8.391191 8.269774 9.106460 8.873140 10.134347 10.255745 10.584092 3.682789 3.613173 4.546206 4.680096 7.698848 3.523826 2.461423 7.458620 9.856210 6.099349 5.616365 9.118153 3.072995 1.851011 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2642682 0.1838484 0.1445883 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= 1.46D-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= 708 708 708 708 708 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1165.29005307347 -1165.29005307 1 1.160428765840e+03 -7.431732688048e+03 2.748292872213e+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 4.7879 258.96 0.0136 0.000 92 93 0.69873 -1165.11410244 2 Singlet-A 5.0624 244.91 0.0358 0.000 91 93 0.68812 3 Singlet-A 5.4243 228.57 0.0176 0.000 85 95 0.10077 88 93 -0.13225 89 93 0.40023 89 95 -0.19228 90 93 -0.20874 92 94 0.13747 92 95 -0.39120 4 Singlet-A 5.5041 225.26 0.0190 0.000 89 93 0.30326 89 95 -0.15516 90 93 -0.19670 92 95 0.54652 5 Singlet-A 5.5876 221.89 0.0047 0.000 83 93 -0.12206 87 93 -0.29107 88 93 0.53754 89 95 -0.16571 92 95 -0.10108 6 Singlet-A 5.6524 219.35 0.2523 0.000 89 95 0.11211 92 94 0.64372 92 95 0.12432 7 Singlet-A 5.7879 214.21 0.0033 0.000 89 93 0.21023 89 95 -0.14774 90 93 0.63313 91 95 -0.13797 8 Singlet-A 5.8182 213.10 0.0389 0.000 92 94 -0.13384 92 96 0.54573 92 97 -0.31975 92 99 0.15097 92 100 0.16838 9 Singlet-A 5.9014 210.09 0.0419 0.000 88 93 0.13128 89 93 0.29294 89 95 0.10891 91 94 -0.28679 91 95 0.48491 91 96 0.11689 10 Singlet-A 5.9466 208.50 0.0108 0.000 91 94 0.60641 91 95 0.28517 PT64030.700S Wed Jan 12 14:52:10 2022 GINC-BELVIS2 PAULAPLA 12-Jan-2022 0 Electronic spectrum pefurazoate CONF132 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1165.2900531 RMSD=2.346e-09 PG=C01 [X(C18H23N3O4)] 0 0.2181817169 -0.745986986 0.4877629383 0 -2.8252044754 -0.3897585979 0.2046226336 0 -0.5607047522 -0.5239526932 2.5875993835 0 0.2977291094 1.4411647399 -2.3342796648 0 -0.4836193492 1.7519698133 -0.2073399585 0 1.8278398984 1.9370853121 -0.7063225602 0 3.5968875963 3.0111206017 0.094021587 0 -0.2406879478 1.463016327 1.2235829107 0 -1.1571041637 2.2432910576 2.1714585083 0 -1.8725737706 1.6519568947 -0.7218129718 0 -0.2458714562 -0.0460465866 1.5185747483 0 0.4902041767 1.6763727974 -1.1518617029 0 -1.0486524335 3.7561274765 1.9853619213 0 -2.3623051875 0.2594790109 -0.915776714 0 0.3114601018 -2.1932005919 0.6380215299 0 0.7376339418 -2.7491890121 -0.706165762 0 -2.4224635237 -0.5776040257 -1.9853207909 0 0.7797373846 -4.2879797497 -0.7033991046 0 2.9420470673 1.2276671716 -1.1282295528 0 2.2887538118 3.0136532031 0.0170618013 0 -2.9504641937 -1.8232438685 -1.5047754802 0 -3.1714093786 -1.6572059416 -0.1751806753 0 4.0148641444 1.892731925 -0.6105001402 0 1.8224262692 -4.8515963531 0.2212058824 0 1.5827549307 -5.6678952987 1.2465001323 0 0.7835375621 1.7585260109 1.4514227299 0 -2.1914275193 1.9074130558 2.0617549331 0 -0.85867 1.9719651311 3.1859383793 0 -1.9055429684 2.1771320126 -1.6733873343 0 -2.5242155989 2.1804965752 -0.0284049854 0 -0.0237387828 4.1007315022 2.1537606084 0 -1.3452685331 4.0673871462 0.9798581208 0 -1.6963721922 4.2725584096 2.6986403191 0 -0.6675663832 -2.5710199199 0.9401679612 0 1.0318245508 -2.4105378633 1.4291601181 0 1.7215774155 -2.3467849728 -0.9694881866 0 0.0301200551 -2.4070829068 -1.466328395 0 -2.1118833881 -0.3388737141 -2.9903167206 0 0.9960031604 -4.6180159265 -1.7265151791 0 -0.2075751808 -4.6846986224 -0.4418964064 0 2.8483969292 0.3385132338 -1.7283960561 0 1.6179538157 3.7494214185 0.4320997964 0 -3.1362860659 -2.7201585497 -2.0754968711 0 -3.5576313864 -2.2951917896 0.6032043738 0 5.0595268456 1.6371841771 -0.6982695927 0 2.8479208043 -4.5427357445 0.0174236692 0 2.38390373 -6.0397972424 1.8778082694 0 0.5745484053 -5.9941416923 1.4900048764 Gaussian 16 12-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/CONF132/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 CONF132 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 2357.7775447443 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 -0.0588356857 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 3.077217 0.000000 2.250617 3.290068 0.000000 3.571258 4.421653 5.368751 0.000000 2.686165 3.199959 3.605198 2.287133 0.000000 3.348987 5.281557 4.755184 2.288541 2.371939 0.000000 5.068189 7.267839 6.000021 4.387010 4.280983 2.218926 0.000000 2.373118 3.339278 2.431254 3.598438 1.479882 2.868464 4.289466 0.000000 3.696218 3.685641 2.861207 4.802252 2.520647 4.157557 5.244592 1.532030 0.000000 3.403596 2.436060 4.172265 2.711954 1.484547 3.711415 5.694552 2.546235 3.038518 0.000000 1.329600 2.915059 1.212571 4.165548 2.503631 3.630876 5.112966 1.537634 2.549053 3.247878 0.000000 2.937719 4.135321 4.464237 1.220853 1.358738 1.433787 3.603506 2.494486 3.752263 2.401720 3.261866 0.000000 4.910876 4.849283 4.349698 5.082430 3.023880 4.339158 5.070823 2.547837 1.528093 3.526355 3.913933 4.066403 0.000000 3.104802 1.375165 4.016612 3.237949 2.501774 4.518357 6.641024 3.244476 3.862517 1.488776 3.240170 3.193765 4.729571 0.000000 1.457980 3.644023 2.710704 4.695037 4.112318 4.600645 6.178586 3.743751 4.918391 4.626488 2.386684 4.267227 6.249779 3.947017 0.000000 2.389166 4.369241 4.181656 4.517005 4.690492 4.811415 6.480494 4.735369 6.065939 5.116983 3.636445 4.454825 7.263214 4.325002 1.515779 0.000000 3.621809 2.234578 4.937674 3.405385 3.513865 5.101429 7.309938 4.384215 5.180482 2.621025 4.159013 3.776069 6.036133 1.359504 4.119031 4.042058 0.000000 3.778879 5.386672 5.176423 5.976220 6.190568 6.312683 7.864419 6.150486 7.394164 6.505224 4.897248 5.988193 8.676411 5.531448 2.531164 1.539369 5.065995 0.000000 3.731780 6.136265 5.398595 2.914199 3.585822 1.386628 2.259075 3.964368 5.359335 4.850337 4.334829 2.492675 5.658025 5.396172 4.662828 4.566504 5.724647 5.939564 0.000000 4.317838 6.145808 5.219361 3.459148 3.054219 1.376490 1.310398 3.202849 4.136281 4.440360 4.247426 2.527742 3.945092 5.485254 5.604160 6.011604 6.253178 7.490663 2.219962 0.000000 3.894998 2.234415 4.913923 4.679231 4.533301 6.132682 8.294278 5.058293 5.767802 3.721814 4.428758 4.920372 6.850353 2.242897 3.920280 3.885514 1.435732 4.542194 6.646167 7.291157 0.000000 3.571994 1.367674 3.966484 5.128014 4.341397 6.180092 8.226517 4.503494 4.977752 3.596712 3.744785 5.047184 6.203081 2.208351 3.616486 4.093286 2.236754 4.776143 6.826796 7.187994 1.358016 0.000000 4.752243 7.256771 6.083094 4.122187 4.518706 2.189572 1.386308 4.653841 5.883149 5.893411 5.142537 3.572550 5.987482 6.590068 5.654100 5.683029 7.030781 6.976810 1.364292 2.151687 7.945062 8.027085 0.000000 4.415958 6.442728 5.477922 6.960894 7.007752 6.851754 8.061464 6.718298 7.938420 7.539132 5.390207 6.802537 9.243822 6.702820 3.086069 2.541045 6.415205 1.503249 6.327082 7.881706 5.910196 5.941351 7.140342 0.000000 5.163615 6.955167 5.731763 8.063003 7.838237 7.855528 8.983889 7.360392 8.423138 8.330293 5.918030 7.802825 9.812361 7.441284 3.749659 3.611922 7.238612 2.520141 7.418612 8.796547 6.549881 6.380351 8.156389 1.332297 0.000000 2.742417 4.380942 2.882290 3.829918 2.087396 2.403813 3.365482 1.090080 2.125921 3.433546 2.078623 2.621046 2.762684 4.212731 4.062096 4.997678 5.248538 6.418996 3.405228 2.428665 5.959107 5.473086 3.835493 6.803414 7.472113 0.000000 3.914614 3.021194 2.974443 5.073303 2.844216 4.880332 6.212466 2.169195 1.093011 2.813392 2.810024 4.191880 2.174745 3.407430 5.010638 6.158306 4.754735 7.406537 6.081991 5.047431 5.216711 4.320967 6.757161 8.073590 8.502611 3.040574 0.000000 3.978319 4.281733 2.583873 5.664964 3.421023 4.729508 5.521937 2.119380 1.091719 4.049806 2.688493 4.552290 2.158868 4.692291 5.020925 6.323445 5.973916 7.549718 5.797540 4.586193 6.386079 5.460473 6.178233 7.908154 8.251633 2.398113 1.744763 0.000000 4.210155 3.310835 5.221155 2.415126 2.086127 3.864063 5.839179 3.416744 3.917573 1.087377 4.229143 2.502469 4.076019 2.111871 5.418258 5.673671 2.820121 7.067480 4.969689 4.598860 4.138031 4.306877 6.021780 8.178647 9.068540 4.143769 3.755764 4.975046 0.000000 4.043696 2.598289 4.244161 3.718473 2.092770 4.411259 6.178416 2.701250 2.590818 1.088488 3.541397 3.256228 2.952144 2.122252 5.254941 5.949859 3.383340 7.294718 5.656636 4.884761 4.288507 3.894658 6.571241 8.270788 8.949293 3.648175 2.134032 3.626228 1.757479 0.000000 5.130765 5.640199 4.675923 5.226772 3.361989 4.036060 4.305660 2.805323 2.175986 4.205189 4.201020 4.131439 1.094330 5.444830 6.482546 7.461922 6.691240 8.898281 5.274642 3.330892 7.552754 6.963163 5.369051 9.342766 9.941329 2.575053 3.085123 2.508814 4.678513 3.834258 0.000000 5.084792 4.759974 4.927553 4.536518 2.740992 4.177321 5.130820 2.839410 2.186926 3.001339 4.291763 3.691902 1.093573 4.373552 6.485103 7.324402 5.615031 8.784143 5.557798 3.904286 6.591630 6.118813 5.999116 9.495162 10.169569 3.175693 2.559682 3.081292 3.305553 2.442717 1.767937 0.000000 5.808553 5.406624 4.930374 6.109297 4.033467 5.428469 6.032733 3.491180 2.164869 4.312551 4.706045 5.132997 1.093164 5.441717 7.076975 8.174474 6.781650 9.538753 6.740269 4.965575 7.510010 6.752532 7.016566 10.088103 10.567592 3.745112 2.498923 2.496384 4.852751 3.535368 1.767518 1.766234 0.000000 2.078453 3.155048 2.629816 5.267962 4.476478 5.409343 7.075438 4.066448 4.993327 4.695504 2.624475 4.874153 6.424208 3.785287 1.092031 2.171807 3.951184 2.782796 5.633614 6.385963 3.427614 2.889340 6.652429 3.452245 3.840367 4.594785 4.861735 5.071363 5.559515 5.192513 6.811724 6.673028 7.140394 0.000000 2.078214 4.523242 2.727148 5.434886 4.722412 4.908743 6.144634 4.082398 5.196204 5.437470 2.689112 4.863935 6.531884 4.914045 1.091815 2.181937 5.191381 2.852393 4.840013 5.744192 4.981116 4.561644 5.619330 2.836013 3.308665 4.176510 5.425332 5.085919 6.269023 5.987279 6.635954 6.914908 7.329285 1.775612 0.000000 2.635590 5.087407 4.602652 4.270663 4.716307 4.293261 5.775378 4.814004 6.262679 5.382305 3.918509 4.211335 7.324674 4.844956 2.143853 1.095177 4.618982 2.173960 3.780404 5.479897 4.731659 5.004774 4.833378 2.775248 3.994953 4.857397 6.526733 6.525094 5.841002 6.277633 7.373688 7.372048 8.303810 3.066770 2.496665 0.000000 2.571591 3.874862 4.508834 3.953981 4.375694 4.762479 6.671840 4.720872 6.022373 4.544266 3.815798 4.121308 7.145843 3.624549 2.133820 1.093371 3.103468 2.163738 4.669586 6.056918 3.037471 3.532587 5.924444 3.469262 4.516969 5.141323 5.999793 6.450550 4.980431 5.444092 7.447120 7.056507 8.058868 2.510949 3.063866 1.763948 0.000000 4.206184 3.273997 5.792543 3.066782 3.842893 5.090976 7.302443 4.950266 5.850051 3.027670 4.888543 3.769880 6.531223 2.173581 4.740882 4.375696 1.078642 5.402490 5.609245 6.296775 2.261284 3.284142 6.941227 6.793919 7.745931 5.701894 5.529517 6.712425 2.847308 3.910264 7.108585 5.980395 7.334997 4.745233 5.805727 4.776073 3.344878 0.000000 4.527763 6.017398 6.147868 6.129489 6.713709 6.685963 8.263333 6.871058 8.179707 6.967835 5.742453 6.340772 9.385357 5.977080 3.455338 2.144850 5.298851 1.096568 6.190076 7.934333 4.840922 5.342318 7.262840 2.128650 3.207077 7.127743 8.190966 8.426142 7.388899 7.841893 9.597550 9.393734 10.289470 3.750847 3.851302 2.501607 2.426696 5.437574 0.000000 4.069273 5.071142 5.158910 6.431380 6.446853 6.932594 8.601557 6.369405 7.465137 6.557726 5.036071 6.438492 8.823069 5.414085 2.764631 2.170128 4.914887 1.095699 6.734036 8.105981 4.103788 4.245134 7.817929 2.142070 2.650027 6.788380 7.325290 7.608961 7.175262 7.257321 9.162697 8.939504 9.607910 2.566969 3.195117 3.076658 2.508684 5.385817 1.761617 0.000000 3.606319 6.037938 5.567193 2.844089 3.926042 2.154438 3.320282 4.418273 5.906021 5.002590 4.501689 2.771883 6.376447 5.274278 4.294829 3.877393 5.356048 5.170533 1.076831 3.242869 6.192737 6.529429 2.241859 5.638333 6.821202 4.048621 6.498194 6.368767 5.097400 5.928561 6.121649 6.231049 7.465272 5.286645 4.563702 3.009400 3.943306 5.162914 5.291365 6.018862 0.000000 4.708626 6.076694 5.258751 3.837173 2.969058 2.150493 2.139057 3.051007 3.604822 4.232571 4.365759 2.842232 3.086010 5.462502 6.088028 6.656016 6.394689 8.160379 3.247629 1.078696 7.461671 7.248338 3.206164 8.606032 9.452531 2.387244 4.534331 4.108119 4.395475 4.453219 2.404722 3.030153 4.049152 6.740157 6.267597 6.256111 6.635344 6.506825 8.663743 8.673569 4.220904 0.000000 4.660484 3.275131 5.762066 5.401485 5.525087 6.943134 9.104394 6.063610 6.825659 4.748139 5.331296 5.773562 7.924082 3.289717 4.419029 4.108913 2.260136 4.435759 7.309499 8.166178 1.079217 2.177683 8.635040 5.865722 6.480290 6.918294 6.278856 7.408526 5.065558 5.346180 8.608084 7.655959 8.588587 3.900135 5.454506 4.996149 3.239634 2.748966 4.560643 3.886569 6.729962 8.411082 0.000000 4.082907 2.079902 4.007079 6.119884 5.146460 6.973545 8.922072 5.050853 5.368406 4.491667 4.106618 5.936207 6.695058 3.203506 3.870592 4.513299 3.307443 4.948857 7.593038 7.918814 2.243873 1.077997 8.738105 5.968764 6.181628 5.999821 4.653576 5.671290 5.283365 4.636665 7.469970 6.746764 7.140762 2.922687 4.664613 5.508727 4.143362 4.339443 5.617712 4.245569 7.308212 7.959479 2.744735 0.000000 5.524925 8.191013 6.859625 5.038816 5.566027 3.245583 2.157485 5.640579 6.873806 6.932156 5.991237 4.591949 7.000118 7.551753 6.245131 6.157848 7.908348 7.309185 2.199157 3.175460 8.762703 8.881156 1.079040 7.309482 8.320713 4.787482 7.763189 7.086904 7.053694 7.632631 6.327933 7.052900 8.007894 7.293357 6.093636 5.204563 6.499303 7.783791 7.529744 8.232514 2.763476 4.193293 9.383738 9.561006 0.000000 4.642418 7.033251 5.863032 6.916723 7.125517 6.599428 7.591282 6.860276 8.168859 7.823283 5.660850 6.753027 9.376950 7.146928 3.512704 2.862464 6.892765 2.204965 5.883785 7.577050 6.582856 6.678002 6.570486 1.090211 2.092190 6.784094 8.436749 8.137544 8.403028 8.606033 9.355207 9.625141 10.273701 4.134945 3.136475 2.657977 3.834388 7.163701 2.544914 3.093087 5.184060 8.393131 6.596426 6.813640 6.602638 0.000000 5.886171 7.864941 6.292779 8.835078 8.560500 8.403428 9.304426 7.975506 9.013019 9.167263 6.555136 8.503192 10.380470 8.367287 4.541850 4.496135 8.237748 3.507826 7.884404 9.243181 7.594516 7.367725 8.472115 2.114571 1.085680 7.972253 9.172003 8.741500 9.926141 9.761993 10.426083 10.810560 11.120571 4.714134 3.898837 4.710001 5.469932 8.741354 4.115687 3.732705 7.341887 9.924996 7.557851 7.137824 8.528258 2.432599 0.000000 5.354868 6.679793 5.693547 8.365737 8.000184 8.324599 9.600940 7.506317 8.445016 8.327267 6.004477 8.113160 9.896864 7.315782 3.904132 3.921668 7.099215 2.786416 8.038328 9.287003 6.228227 5.967751 8.857238 2.114819 1.087296 7.755580 8.391191 8.269774 9.106460 8.873140 10.134347 10.255745 10.584092 3.682789 3.613173 4.546206 4.680096 7.698848 3.523826 2.461423 7.458620 9.856210 6.099349 5.616365 9.118153 3.072995 1.851011 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2642682 0.1838484 0.1445883 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= 1.66D-06 NBF= 1182 NBsUse= 1181 1.00D-06 EigRej= 7.88D-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= 1321 1321 1321 1321 1321 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1165.29644555024 -1165.36908241728 -0.072636867038 -1165.36909275118 -0.000010333898 -1165.36939150783 -0.000298756656 -1165.36943843465 -0.000046926817 -1165.36944402380 -0.000005589155 -1165.36944438446 -0.000000360660 -1165.36944442199 -0.000000037530 -1165.36944442425 -0.000000002256 -1165.36944442439 -0.000000000138 -1165.36944442468 -0.000000000296 -1165.36944442 11 1.160083702317e+03 -7.431815830836e+03 2.748641687173e+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. PT55421S Wed Jan 12 15:25:15 2022 GINC-BELVIS2 PAULAPLA 12-Jan-2022 0 Single Point pefurazoate CONF132 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1165.3694444 RMSD=3.404e-09 Dipole=-1.389427,-0.8552645,-0.1883407 Quadrupole=-0.8552381,7.2057255,-6.3504874,-11.5258362,0.093835,7.8968172 PG=C01 [X(C18H23N3O4)] 0 0.2181817169 -0.745986986 0.4877629383 0 -2.8252044754 -0.3897585979 0.2046226336 0 -0.5607047522 -0.5239526932 2.5875993835 0 0.2977291094 1.4411647399 -2.3342796648 0 -0.4836193492 1.7519698133 -0.2073399585 0 1.8278398984 1.9370853121 -0.7063225602 0 3.5968875963 3.0111206017 0.094021587 0 -0.2406879478 1.463016327 1.2235829107 0 -1.1571041637 2.2432910576 2.1714585083 0 -1.8725737706 1.6519568947 -0.7218129718 0 -0.2458714562 -0.0460465866 1.5185747483 0 0.4902041767 1.6763727974 -1.1518617029 0 -1.0486524335 3.7561274765 1.9853619213 0 -2.3623051875 0.2594790109 -0.915776714 0 0.3114601018 -2.1932005919 0.6380215299 0 0.7376339418 -2.7491890121 -0.706165762 0 -2.4224635237 -0.5776040257 -1.9853207909 0 0.7797373846 -4.2879797497 -0.7033991046 0 2.9420470673 1.2276671716 -1.1282295528 0 2.2887538118 3.0136532031 0.0170618013 0 -2.9504641937 -1.8232438685 -1.5047754802 0 -3.1714093786 -1.6572059416 -0.1751806753 0 4.0148641444 1.892731925 -0.6105001402 0 1.8224262692 -4.8515963531 0.2212058824 0 1.5827549307 -5.6678952987 1.2465001323 0 0.7835375621 1.7585260109 1.4514227299 0 -2.1914275193 1.9074130558 2.0617549331 0 -0.85867 1.9719651311 3.1859383793 0 -1.9055429684 2.1771320126 -1.6733873343 0 -2.5242155989 2.1804965752 -0.0284049854 0 -0.0237387828 4.1007315022 2.1537606084 0 -1.3452685331 4.0673871462 0.9798581208 0 -1.6963721922 4.2725584096 2.6986403191 0 -0.6675663832 -2.5710199199 0.9401679612 0 1.0318245508 -2.4105378633 1.4291601181 0 1.7215774155 -2.3467849728 -0.9694881866 0 0.0301200551 -2.4070829068 -1.466328395 0 -2.1118833881 -0.3388737141 -2.9903167206 0 0.9960031604 -4.6180159265 -1.7265151791 0 -0.2075751808 -4.6846986224 -0.4418964064 0 2.8483969292 0.3385132338 -1.7283960561 0 1.6179538157 3.7494214185 0.4320997964 0 -3.1362860659 -2.7201585497 -2.0754968711 0 -3.5576313864 -2.2951917896 0.6032043738 0 5.0595268456 1.6371841771 -0.6982695927 0 2.8479208043 -4.5427357445 0.0174236692 0 2.38390373 -6.0397972424 1.8778082694 0 0.5745484053 -5.9941416923 1.4900048764