Gaussian 16 GINC-CIBELES2-330 PAULAPLA Optimization pefurazoate CONF496 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-3048834/Gau-12284.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-3048834/" chk=/home/paulapla/almacen/ADAMA/censo_results/pefurazoate/octanol/CONF496/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 CONF496 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 1.3168 1.4389 1.3547 1.3484 1.2042 1.2084 1.4604 1.4648 1.3554 1.4196 1.3774 1.3609 1.2991 1.3706 1.5279 1.529 1.0935 1.5209 1.0909 1.0897 1.4861 1.0875 1.0894 1.0901 1.0916 1.0908 1.3538 1.5139 1.0894 1.0912 1.5307 1.0943 1.0919 1.4271 1.0777 1.4952 1.0942 1.0926 1.3585 1.0773 1.0787 1.3519 1.078 1.0782 1.0787 1.3276 1.0876 1.0829 1.0845 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 48 118.8014 107.7171 118.2673 120.7335 114.9912 128.3102 124.4736 106.9754 105.7861 113.5117 109.3061 108.5874 115.6054 105.1694 103.9169 112.4537 111.7482 107.1666 110.8163 108.5293 105.783 114.9098 108.0748 108.3508 109.0157 110.2598 105.8221 124.9091 112.2314 122.6822 125.2299 119.1704 115.5398 110.1656 111.1984 113.1583 107.3434 107.2121 107.5064 117.3689 109.6404 132.9856 112.3782 104.2433 110.1137 110.9896 110.963 107.8685 114.0467 106.6443 110.2568 109.7235 109.7998 106.0198 106.4308 126.1762 127.3907 112.4597 107.9831 110.4337 109.1775 110.0947 106.4834 105.1353 122.8973 131.8945 111.5482 122.0382 126.395 106.0094 127.541 126.4491 110.2008 116.8929 132.8808 110.5428 121.8988 127.5563 125.0833 115.9998 118.9041 121.5803 121.8553 116.5619 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 -0.1122 -175.3669 -81.9285 157.7952 42.3221 -178.8861 0.3966 -0.4004 -178.8015 -45.0559 85.6206 -161.6314 163.5717 -65.7518 46.9962 -71.6645 166.3668 52.1352 81.3114 -40.6574 -154.889 149.6994 -33.1516 -2.5536 174.5955 127.8095 -49.5236 -45.8009 136.866 -174.9725 2.2587 -0.477 176.7541 175.8087 -5.6692 1.0472 179.5694 -1.1451 -179.5888 0.8273 -178.6846 -59.0278 66.3421 -178.2077 173.505 -61.1251 54.325 59.5344 -175.0957 -59.6456 -166.1305 18.4927 -36.5898 148.0334 78.0994 -97.2774 -176.4384 -57.5538 63.5651 57.6851 176.5697 -62.3114 -58.0572 60.8273 -178.0537 83.9249 -95.1516 -154.6172 26.3063 -38.8564 142.0671 -0.2417 -179.7278 178.8874 -0.5986 -56.45 -177.7226 67.6096 59.8422 -61.4303 -176.0982 179.7709 58.4983 -56.1695 -61.8191 177.657 61.5994 57.7299 -62.794 -178.8515 173.876 53.3521 -62.7055 -0.0025 179.7444 179.4754 -0.7778 113.277 -65.4004 -126.8896 54.433 -10.3305 170.9921 -0.2013 179.276 -177.0778 2.3996 0.2478 178.3017 -179.5026 -1.4487 -179.5151 1.081 -0.873 179.7231 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2379.7543063537 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= 1.06D-06 NBF= 688 NBsUse= 688 1.00D-06 EigRej= -1.00D+00 NBFU= 688 Berny optimization. local minimum Step number 22 out of a maximum of 258 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00133 0.00275 0.00400 0.00475 0.00568 0.00710 0.00772 0.00958 0.01122 0.01389 0.01714 0.01755 0.01809 0.02004 0.02095 0.02226 0.02280 0.02320 0.02434 0.02472 0.02487 0.02581 0.02636 0.02669 0.02837 0.03036 0.03050 0.03274 0.03583 0.03936 0.03981 0.04115 0.04638 0.04846 0.04928 0.05021 0.05215 0.05319 0.05481 0.05519 0.05692 0.05698 0.05865 0.06643 0.07491 0.08110 0.08328 0.08591 0.09418 0.10391 0.11732 0.12331 0.12411 0.12900 0.13682 0.14470 0.15269 0.15928 0.15987 0.15997 0.15999 0.16000 0.16000 0.16001 0.16008 0.16027 0.16044 0.16218 0.19917 0.20522 0.21061 0.22007 0.22057 0.22161 0.22277 0.22513 0.23132 0.23582 0.23850 0.23936 0.24475 0.24679 0.25373 0.26125 0.26214 0.27124 0.29398 0.29535 0.29663 0.30406 0.31099 0.31650 0.32951 0.33540 0.33946 0.34197 0.34306 0.34357 0.34536 0.34608 0.34653 0.34718 0.34773 0.34804 0.34884 0.34938 0.34975 0.35093 0.35144 0.35194 0.35449 0.35648 0.36140 0.36180 0.36205 0.36237 0.36279 0.36343 0.37617 0.37851 0.40099 0.40942 0.43863 0.45356 0.47061 0.47460 0.47760 0.50727 0.52792 0.54320 0.54685 0.55868 0.60188 0.61867 0.64208 0.79867 0.98945 1.01514 -4.91465336e-06 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 2.51467 2.76590 2.60055 2.58413 2.28968 2.30638 2.78925 2.80381 2.56897 2.71195 2.62812 2.59290 2.47769 2.61861 2.90083 2.90746 2.06183 2.88962 2.06425 2.06115 2.81316 2.05468 2.05695 2.06602 2.06828 2.06595 2.56865 2.87295 2.05857 2.06108 2.91139 2.07188 2.06462 2.71210 2.03853 2.83856 2.07191 2.06665 2.57862 2.03548 2.03838 2.56606 2.03958 2.03576 2.03950 2.51803 2.06013 2.05187 2.05452 2.06109 1.87038 2.06992 2.12950 2.01595 2.24053 2.17049 1.86638 1.84546 1.97995 1.91426 1.88586 2.01021 1.85917 1.80066 1.96295 1.92812 1.86306 1.94081 1.90990 1.85404 2.00828 1.86920 1.88460 1.90255 1.91618 1.87855 2.17756 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2.56865 2.87295 2.05857 2.06108 2.91139 2.07188 2.06462 2.71210 2.03853 2.83856 2.07191 2.06665 2.57862 2.03548 2.03838 2.56606 2.03958 2.03576 2.03950 2.51803 2.06013 2.05187 2.05452 2.06109 1.87038 2.06991 2.12950 2.01595 2.24053 2.17049 1.86638 1.84546 1.97995 1.91426 1.88586 2.01021 1.85917 1.80066 1.96296 1.92812 1.86306 1.94081 1.90990 1.85404 2.00827 1.86920 1.88460 1.90255 1.91618 1.87855 2.17756 1.94875 2.15377 2.18433 2.07556 2.02257 1.92420 1.93446 1.96022 1.88150 1.88008 1.88060 2.03833 1.91319 2.33146 1.94808 1.80281 1.89759 1.95088 1.94788 1.91067 1.98481 1.86447 1.91044 1.92129 1.90981 1.86919 1.86211 2.19368 2.22731 1.97452 1.88157 1.91166 1.90472 1.92022 1.86773 1.83782 2.12784 2.31703 1.94572 2.12063 2.21658 1.85614 2.22381 2.20323 1.92294 2.02651 2.33360 1.92915 2.12376 2.23022 2.18224 2.02156 2.07916 2.12423 2.11932 2.03963 -0.00035 -3.05949 -1.41817 2.76637 0.73800 -3.11961 0.00343 -0.00433 -3.13082 -0.81843 1.45670 -2.87553 2.72799 -1.28007 0.67089 -1.24250 2.92298 0.90435 1.52005 -0.59766 -2.61628 2.65467 -0.52860 -0.09372 3.00620 2.22483 -0.87784 -0.78601 2.39451 -3.03973 0.07223 -0.01089 3.10108 3.05504 -0.10929 0.02050 3.13935 -0.02089 -3.13821 0.01366 -3.11711 -1.03596 1.14393 -3.13075 3.02111 -1.08218 0.92632 1.03657 -3.06673 -1.05823 -2.85292 0.36980 -0.59415 2.62857 1.42417 -1.63629 -3.11748 -1.03566 1.06891 0.99278 3.07461 -1.10400 -1.05002 1.03180 3.13638 1.47509 -1.64237 -2.70861 0.45710 -0.65482 2.51090 -0.00131 -3.12960 3.11742 -0.01087 -0.94824 -3.07141 1.19361 1.06113 -1.06204 -3.08020 -3.07566 1.08435 -0.93381 -1.06975 3.10566 1.07927 1.02153 -1.08625 -3.11263 3.07124 0.96347 -1.06292 -0.00132 3.13785 3.12663 -0.01738 2.02461 -1.09429 -2.16398 1.00030 -0.11967 3.04461 -0.00142 3.12853 -3.10877 0.02118 0.00350 3.12633 -3.13571 -0.01288 -3.13248 0.01132 -0.01426 3.12954 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000244 0.000041 0.000044 0.000006 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.445838e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 2 2 3 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 13 13 13 14 15 15 15 16 16 16 17 17 18 18 18 19 19 20 21 21 22 23 24 24 25 25 11 15 14 22 11 12 8 10 12 12 19 20 20 23 9 11 26 13 27 28 14 29 30 31 32 33 17 16 34 35 18 36 37 21 38 24 39 40 23 41 42 22 43 44 45 25 46 47 48 1.3307 1.4637 1.3761 1.3675 1.2116 1.2205 1.476 1.4837 1.3594 1.4351 1.3907 1.3721 1.3111 1.3857 1.5351 1.5386 1.0911 1.5291 1.0924 1.0907 1.4887 1.0873 1.0885 1.0933 1.0945 1.0933 1.3593 1.5203 1.0894 1.0907 1.5406 1.0964 1.0926 1.4352 1.0787 1.5021 1.0964 1.0936 1.3645 1.0771 1.0787 1.3579 1.0793 1.0773 1.0793 1.3325 1.0902 1.0858 1.0872 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 48 118.0919 107.1647 118.5974 122.0112 115.5054 128.373 124.3599 106.9358 105.7372 113.443 109.6789 108.0521 115.1766 106.5228 103.17 112.469 110.473 106.7454 111.2 109.4292 106.2288 115.0657 107.0971 107.9795 109.008 109.7889 107.6327 124.7647 111.6549 123.4022 125.1527 118.9208 115.8847 110.2488 110.8363 112.3124 107.8021 107.7207 107.7503 116.7876 109.618 133.583 111.6169 103.2932 108.724 111.777 111.6052 109.4735 113.7214 106.8262 109.46 110.082 109.4242 107.0964 106.6913 125.6885 127.6153 113.132 107.8059 109.5298 109.1322 110.0205 107.0131 105.2993 121.9163 132.7563 111.4814 121.5032 127.0006 106.3492 127.4149 126.2358 110.1763 116.1105 133.7056 110.5323 121.6823 127.782 125.0334 115.827 119.1272 121.7096 121.4282 116.8621 -DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 15 15 11 11 11 22 22 14 14 10 10 10 12 12 12 8 8 8 12 12 12 8 8 10 10 19 19 20 20 12 12 20 20 12 12 19 19 23 23 20 20 5 5 5 11 11 11 26 26 26 5 5 9 9 26 26 8 8 8 27 27 27 28 28 28 5 5 29 29 30 30 2 2 10 10 1 1 1 34 34 34 35 35 35 15 15 15 36 36 36 37 37 37 14 14 38 38 16 16 39 39 40 40 6 6 41 41 17 17 43 43 18 18 46 1 1 1 1 1 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 19 19 19 19 21 21 21 21 24 24 24 11 11 15 15 15 14 14 22 22 8 8 8 8 8 8 10 10 10 10 10 10 12 12 12 12 12 12 12 12 19 19 19 19 20 20 20 20 20 20 23 23 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 17 17 17 17 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 21 21 21 21 24 24 24 24 24 24 23 23 23 23 22 22 22 22 25 25 25 3 8 16 34 35 10 17 21 44 9 11 26 9 11 26 14 29 30 14 29 30 4 6 4 6 4 5 4 5 23 41 23 41 7 42 7 42 6 42 19 45 13 27 28 13 27 28 13 27 28 1 3 1 3 1 3 31 32 33 31 32 33 31 32 33 2 17 2 17 2 17 21 38 21 38 18 36 37 18 36 37 18 36 37 24 39 40 24 39 40 24 39 40 22 43 22 43 25 46 25 46 25 46 7 45 7 45 2 44 2 44 47 48 47 -0.0198 -175.2958 -81.2556 158.501 42.284 -178.7404 0.1967 -0.248 -179.3829 -46.8928 83.4626 -164.7561 156.3019 -73.3427 38.4386 -71.1902 167.4744 51.8157 87.0923 -34.2431 -149.9018 152.1013 -30.2862 -5.3699 172.2426 127.473 -50.2968 -45.0352 137.1949 -174.1638 4.1389 -0.624 177.6787 175.0407 -6.2622 1.1747 179.8718 -1.1971 -179.8061 0.7828 -178.5975 -59.3559 65.5427 -179.3789 173.0972 -62.0042 53.0743 59.3911 -175.7103 -60.6318 -163.4603 21.1882 -34.0419 150.6066 81.5992 -93.7523 -178.6186 -59.3391 61.2442 56.8824 176.1619 -63.2548 -60.1617 59.1179 179.7012 84.5168 -94.1011 -155.1922 26.19 -37.5183 143.8638 -0.075 -179.3128 178.6152 -0.6227 -54.33 -175.9789 68.3889 60.7985 -60.8504 -176.4826 -176.2222 62.1288 -53.5034 -61.292 177.9415 61.838 58.5293 -62.2371 -178.3406 175.9694 55.203 -60.9005 -0.0756 179.7857 179.143 -0.9957 116.0026 -62.6976 -123.9863 57.3134 -6.8557 174.444 -0.0815 179.2514 -178.1192 1.2136 0.2004 179.1258 -179.6631 -0.7376 -179.4778 0.6486 -0.8171 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0598958183 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 3.655250 0.000000 2.235900 3.175352 0.000000 5.220233 4.383761 3.419637 0.000000 3.598375 3.209982 2.713702 2.277473 0.000000 4.416943 5.236787 3.202639 2.268786 2.347642 0.000000 5.482693 7.138285 4.452280 4.098290 4.487253 2.199578 0.000000 2.365498 3.319563 2.403454 3.538783 1.460427 2.808694 4.558149 0.000000 2.812529 3.457308 3.654973 4.772373 2.499563 4.191537 5.913921 1.527929 0.000000 4.306739 2.427859 3.411200 2.693430 1.464799 3.671250 5.843738 2.510917 2.951541 0.000000 1.316844 3.072114 1.204228 3.905531 2.438709 3.313153 4.681609 1.529023 2.586850 3.245952 0.000000 4.295206 4.108467 2.830303 1.208353 1.355424 1.419557 3.553502 2.448111 3.752874 2.379161 3.021109 0.000000 4.248262 4.582369 4.905512 5.160992 3.012562 4.514518 6.243361 2.534326 1.520899 3.412430 3.924168 4.165950 0.000000 4.201296 1.354666 3.093643 3.196719 2.487523 4.452221 6.469347 3.181494 3.672014 1.486079 3.229260 3.149463 4.534261 0.000000 1.438902 4.339274 2.713029 6.083833 4.805510 5.363366 6.091421 3.721751 4.224751 5.430351 2.372816 5.304249 5.678623 5.014527 0.000000 2.453778 3.904758 3.248831 6.540895 5.365352 6.308721 7.268046 4.495648 4.828746 5.610829 3.139831 5.949204 6.348061 4.832914 1.513903 0.000000 5.068729 2.213726 3.540199 3.331484 3.484102 5.006616 6.863396 4.299274 4.979567 2.604694 4.065401 3.703446 5.854251 1.353759 5.612410 5.249810 0.000000 2.979984 3.825989 4.234181 7.259728 5.757066 7.115334 8.312910 4.824754 4.672535 5.768153 3.806908 6.615711 6.131275 5.025666 2.554141 1.530736 5.627392 0.000000 4.855140 6.106208 4.208732 3.445727 3.019099 1.377433 2.242933 3.157590 4.243727 4.402780 3.985622 2.517294 4.210946 5.425061 5.922562 7.040313 6.167377 7.724448 0.000000 4.875805 6.030488 3.456410 2.905723 3.528907 1.360881 1.299053 3.828422 5.297981 4.779248 3.868943 2.460506 5.774122 5.286477 5.515440 6.511573 5.593158 7.551068 2.200884 0.000000 5.128881 2.214718 3.866880 4.611517 4.518266 6.049193 7.760485 4.988717 5.527150 3.702396 4.405209 4.859460 6.612644 2.227629 5.368177 4.641842 1.427134 4.942534 7.214340 6.512866 0.000000 4.308285 1.348415 3.639844 5.074526 4.338420 6.117986 7.867383 4.459811 4.717490 3.574188 3.847738 5.003784 5.915338 2.182913 4.584338 3.759296 2.220069 3.762553 7.129900 6.704866 1.351946 0.000000 5.469991 7.180811 4.833932 4.337903 4.240843 2.172550 1.370591 4.219229 5.355980 5.653357 4.738189 3.562846 5.404884 6.540271 6.325199 7.572032 7.163190 8.416841 1.358491 2.129507 8.140227 8.100622 0.000000 3.593050 5.175417 5.316598 8.439442 6.769044 7.987414 8.993333 5.627746 5.278882 6.927663 4.716491 7.667673 6.637207 6.364460 3.067294 2.515427 7.068432 1.495159 8.405423 8.402383 6.434021 5.231917 9.000818 0.000000 3.788273 5.633369 5.819592 8.759901 6.858478 8.104359 9.119208 5.596630 4.969440 7.089108 4.985672 7.865605 6.149649 6.778924 3.642786 3.532531 7.674766 2.505951 8.314318 8.640441 7.218401 5.960240 8.933825 1.327594 0.000000 2.706324 4.402286 2.896784 3.854240 2.084899 2.435836 3.851200 1.093545 2.098773 3.397121 2.082801 2.653834 2.705767 4.197543 4.005700 5.061182 5.237426 5.502782 2.390889 3.396838 5.975475 5.500009 3.334423 6.119870 5.975909 0.000000 3.068683 2.710365 3.828915 5.014798 2.838154 4.882745 6.733075 2.181714 1.090912 2.749382 2.881310 4.171426 2.163901 3.177566 4.339599 4.592537 4.503352 4.205926 5.137148 5.972853 4.897896 3.967606 6.289903 4.951306 4.741757 3.031919 0.000000 2.472581 4.080993 3.950457 5.624143 3.402942 4.746432 6.175175 2.122455 1.089686 3.977982 2.759105 4.541565 2.133986 4.520313 3.807979 4.544895 5.780916 4.310540 4.674118 5.707705 6.152742 5.214360 5.606708 4.634167 4.155357 2.376667 1.739015 0.000000 5.327196 3.287367 4.193447 2.428064 2.077701 3.856871 6.030667 3.395195 3.883060 1.087527 4.189953 2.508182 4.039035 2.108154 6.427366 6.606627 2.801591 6.812738 4.594201 4.953063 4.108136 4.269805 5.846412 8.003385 8.173632 4.120767 3.740121 4.944135 0.000000 4.484844 2.599510 4.109847 3.705404 2.082593 4.388295 6.550842 2.708874 2.539591 1.089390 3.658521 3.247339 2.777571 2.125180 5.708942 5.861714 3.374211 5.746188 4.864398 5.596424 4.275127 3.877141 6.174747 6.790021 6.790297 3.598562 2.161944 3.596556 1.736527 0.000000 4.835250 5.081799 5.775595 6.188150 4.025174 5.600998 7.279781 3.475238 2.155133 4.207292 4.727969 5.229036 1.090116 5.220223 6.214824 6.788740 6.567368 6.337612 5.245254 6.847973 7.212453 6.388696 6.395474 6.689886 6.040789 3.678056 2.487913 2.454975 4.830769 3.381276 0.000000 4.489585 5.423694 5.162479 5.331874 3.340103 4.256393 5.716293 2.780969 2.169224 4.087611 4.188734 4.250525 1.091645 5.281068 5.905789 6.793457 6.547607 6.725190 3.642580 5.461194 7.370246 6.735841 4.720794 7.122408 6.575577 2.500653 3.074552 2.488881 4.627865 3.646116 1.757704 0.000000 4.897184 4.519336 5.116107 4.687465 2.770612 4.416053 6.329234 2.856085 2.192664 2.905943 4.317218 3.858837 1.090776 4.211864 6.321275 6.886709 5.476507 6.717417 4.215648 5.755257 6.395446 5.865004 5.517625 7.391898 7.015015 3.152825 2.561121 3.068680 3.292350 2.228483 1.755524 1.760073 0.000000 2.007125 5.224968 3.706534 7.001435 5.578055 6.042925 6.580871 4.334625 4.618495 6.272387 3.191337 6.130404 5.992679 5.969238 1.089387 2.158742 6.651256 2.819596 6.406685 6.184460 6.393330 5.518716 6.712531 2.757594 3.122593 4.451821 4.814721 3.961556 7.294517 6.435044 6.411795 6.128609 6.771535 0.000000 2.083482 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8.552685 5.670014 5.354166 6.569767 2.847453 3.914834 7.243465 7.086554 5.961061 7.451814 6.354018 6.869508 5.121577 0.000000 3.949932 3.815063 4.827740 7.808809 6.327149 7.976774 9.397874 5.600255 5.451537 6.071788 4.582747 7.274283 6.887599 5.108494 3.481188 2.146798 5.514367 1.096405 8.657354 8.520118 4.579354 3.398701 9.480006 2.130247 3.228729 6.397413 4.804783 5.229211 7.054138 6.030208 7.063872 7.581493 7.349624 3.834237 4.303930 2.494355 2.436798 6.550655 0.000000 2.650376 2.888949 3.896132 6.689855 4.904244 6.649867 8.186239 4.043358 3.715645 4.771806 3.297502 5.990886 5.141248 4.146717 2.825765 2.167045 4.935389 1.093624 7.178862 7.365344 4.434950 3.154932 8.084647 2.139420 2.645222 4.850108 3.105622 3.495816 5.826270 4.605660 5.326591 5.833109 5.659895 3.217038 3.802651 3.074933 2.498401 5.975569 1.760619 0.000000 5.109135 6.116760 4.819242 3.847064 2.985901 2.162938 3.320648 3.080403 3.724247 4.242883 4.321676 2.859801 3.259467 5.484862 6.388723 7.425612 6.420464 7.819484 1.077129 3.244403 7.505066 7.299761 2.240052 8.439626 8.188415 2.377078 4.643265 4.230590 4.417094 4.438071 4.239275 2.610084 3.170435 6.808193 6.359111 8.354071 7.285270 6.521650 8.671248 7.079714 0.000000 5.321873 6.127972 3.566117 2.857370 3.898934 2.143119 2.141232 4.341818 5.856420 4.989454 4.223050 2.760828 6.412806 5.302873 5.843377 6.664358 5.381185 7.744015 3.246950 1.078663 6.280465 6.649969 3.205699 8.728881 9.103348 4.037712 6.409735 6.304584 5.070322 5.909201 7.497020 6.206229 6.286288 6.615295 5.183646 7.274297 6.152670 5.138749 8.381651 7.409516 4.221980 0.000000 5.941571 3.275491 4.614962 5.514403 5.537413 7.014354 8.656582 6.016713 6.639044 4.746705 5.282160 5.838638 7.768655 3.289285 5.959261 5.046429 2.259847 5.369956 8.226691 7.391178 1.079300 2.177479 9.115427 6.863631 7.762647 6.941291 6.007075 7.197602 5.057615 5.342366 8.361086 8.510571 7.544884 6.977253 6.036685 5.546524 4.007339 2.749405 4.988668 5.175053 8.459589 6.828538 0.000000 4.415308 2.080178 4.222971 6.254669 5.196932 7.092619 8.831424 5.072986 5.169689 4.495554 4.299173 6.041757 6.465172 3.203192 4.451628 3.311426 3.305893 2.966218 8.004633 7.724118 2.241856 1.077278 8.988595 4.390526 5.208458 6.078708 4.352199 5.460384 5.272880 4.624773 6.807257 7.300791 6.549824 5.253960 4.997544 3.984117 2.669062 4.338034 2.512466 2.699226 8.023865 7.464597 2.741790 0.000000 6.383428 8.243842 6.010867 5.408182 5.214625 3.246615 2.157755 5.074194 5.966324 6.634015 5.766327 4.622113 5.750714 7.636170 7.306426 8.607823 8.343046 9.336565 2.198023 3.175067 9.341510 9.243048 1.079255 9.810865 9.625862 4.074318 6.975151 6.127113 6.794806 7.022316 6.651933 4.891448 5.877663 7.571314 6.944362 9.319687 8.557375 8.326505 10.271391 8.836270 2.757761 4.194138 10.165224 9.924475 0.000000 4.334282 5.872123 5.944710 9.322742 7.625538 8.896941 9.925345 6.503201 6.225426 7.759066 5.471658 8.555937 7.603570 7.095668 3.530435 2.891878 7.676584 2.207170 9.312926 9.327788 6.908980 5.752303 9.921252 1.090175 2.092401 6.985475 5.893249 5.567426 8.823502 7.641058 7.664851 8.059641 8.350709 3.119054 4.395581 2.705854 3.861904 8.678540 2.529175 3.091147 9.333080 9.328386 7.347359 4.990960 10.522098 0.000000 4.651659 6.526199 6.762748 9.784506 7.733197 9.046155 10.107520 6.436837 5.690736 7.959316 5.898417 8.827250 6.751269 7.703376 4.485918 4.468967 8.618972 3.505147 9.116726 9.687444 8.147290 6.865667 9.774660 2.115516 1.085801 6.775020 5.491994 4.811236 9.039174 7.568025 6.531304 7.122986 7.663812 3.797422 5.485679 4.704823 5.445061 9.631454 4.135404 3.727683 8.903901 9.953292 8.816351 6.249802 10.200768 2.434044 0.000000 3.492236 4.944107 5.532483 8.209575 6.080223 7.622569 8.952173 4.866361 3.970915 6.211291 4.557136 7.265391 5.049035 6.067139 3.835296 3.864045 7.102313 2.778185 7.721483 8.425087 6.805670 5.516305 8.549789 2.113834 1.087203 5.344835 3.670210 3.214837 7.277934 5.749540 4.853197 5.561450 5.896844 3.503705 4.909533 4.510169 4.623248 8.103788 3.554915 2.454467 7.422877 8.730789 7.605782 5.073744 9.058089 3.072355 1.851423 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3118542 0.1672833 0.1415632 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= 712 712 712 712 712 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 2379.3769317847 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 -0.0619187379 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 2340.6885027708 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 -0.0583185252 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 2362.9485458691 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 -0.0599239908 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 2363.8326491442 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 -0.0594712214 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 2358.2913501085 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 -0.0592026483 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 2360.7380877289 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 -0.0596131772 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 2359.8738353084 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 -0.0595470500 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 2360.8404126772 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 -0.0597927190 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 2361.2830971142 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 -0.0598735553 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 2360.6475844824 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 -0.0598500355 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 2360.3686180902 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 -0.0598377852 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 2359.9150467940 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 -0.0598295715 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 2360.3969311355 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 -0.0598421842 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 2359.4889904700 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 -0.0597909177 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 2359.4230074918 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 -0.0598010666 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 2360.3020454233 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 -0.0598358494 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 2359.3333195195 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 -0.0597976855 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 2360.2696390712 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 -0.0598345338 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 2359.3060251795 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 -0.0598025082 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 2360.2831808080 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 -0.0598366430 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 2360.2705099010 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 -0.0598346695 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= 1.19D-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= 712 712 712 712 712 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1164.60414411800 -1164.82407418333 -0.219930065327 -1165.20096735685 -0.376893173518 -1165.27078377484 -0.069816417992 -1165.28447925855 -0.013695483715 -1165.28511077233 -0.000631513773 -1165.28518389642 -0.000073124095 -1165.28518979045 -0.000005894026 -1165.28519023121 -0.000000440758 -1165.28519032923 -0.000000098024 -1165.28519033387 -0.000000004638 -1165.28519033513 -0.000000001264 -1165.28519033502 0.000000000108 -1165.28519033503 -0.000000000005 -1165.28519033504 -0.000000000009 -1165.28519034 15 1.161110062430e+03 -7.476781248444e+03 2.770690091400e+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. -2.53655534e+00 -4.77990997e-01 2.02386759e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.002192088 0.000225837 0.012190120 0.006346311 -0.003183065 0.017093219 -0.002000726 -0.003135061 -0.014420028 -0.010886517 0.005126802 -0.014196672 0.000669603 0.003241897 0.000498907 -0.002379472 -0.000568549 0.001030176 0.013534354 -0.001131937 -0.007691430 0.005539526 -0.000973342 0.005945691 -0.000568844 -0.002943901 0.004070609 -0.009409771 0.003087131 0.003945458 -0.000506489 0.005688195 0.003917511 0.003041854 -0.000468659 0.007362289 0.000074729 0.003501633 0.002716006 0.000458893 0.013256345 -0.002263002 0.006381884 -0.010279808 -0.004987915 -0.002240658 -0.001316760 -0.004783161 -0.002059684 0.003594501 -0.007447467 -0.003552016 0.000316856 0.001285498 0.001187313 0.006173005 0.009762489 -0.007249690 -0.007742045 -0.012384445 -0.003270880 -0.001863907 -0.006702510 -0.005348848 -0.015148138 -0.001321579 0.008997008 0.005786609 0.007747315 -0.001038378 -0.002201552 -0.000165246 0.001174831 0.000859654 0.004267802 -0.000917698 -0.000833768 -0.001362710 -0.000927184 -0.000391716 -0.001883650 0.001075740 -0.001481355 -0.000859907 0.001075954 -0.000037089 -0.002020595 0.000160355 -0.001975660 -0.000398204 -0.000726425 -0.000510564 0.002226963 0.002022057 0.000531292 -0.000481999 -0.000937364 0.000758356 -0.001462265 -0.000113466 0.000706601 0.001532175 -0.000827261 0.002621323 -0.000586419 0.000911972 -0.001584863 -0.000197953 -0.000202129 0.002063068 0.000037758 0.000471980 0.000696205 -0.000116134 -0.001187370 -0.000975752 -0.000507402 0.000690198 0.001774959 -0.000211607 -0.001041025 -0.000929261 -0.000241347 -0.001231829 -0.000028470 0.000565231 -0.000341738 -0.000520511 -0.000597166 0.001061536 0.000459913 0.000664469 0.000532276 0.000392745 0.000156774 0.000545517 -0.001488952 -0.000928822 0.001362324 -0.001040048 0.001255923 -0.000542840 0.001891804 -0.000052749 0.017093219 0.004663828 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1165.28930533626 -1165.28930577406 -0.000000437800 -1165.28930577644 -0.000000002379 -1165.28930578117 -0.000000004728 -1165.28930578137 -0.000000000206 -1165.28930578144 -0.000000000069 -1165.28930578165 -0.000000000208 -1165.28930578151 0.000000000146 -1165.28930578 8 1.160432419293e+03 -7.437268477121e+03 2.751334081017e+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) PT315222.900S Wed Jan 12 16:24:46 2022 -2.68629924e+00 -7.12049500e-01 1.87399911e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1165.2893058 2.033E-9 3.717E-5 -4.2971759,9.2252993,-4.9281233,-4.0401642,11.0434502,15.9394668 C01 [X(C18H23N3O4)] -0.963192 -1.5683105 2.8013843 -0.000019985 -0.000052984 -0.000112349 -0.000038880 0.000008412 -0.000108776 0.000026983 0.000025570 -0.000054811 0.000021048 0.000032830 0.000050870 -0.000001070 0.000121186 0.000038312 -0.000024140 0.000003833 0.000006544 0.000000361 0.000046342 0.000092117 -0.000018118 0.000035587 0.000014813 0.000014001 -0.000013054 -0.000000972 0.000085873 -0.000008760 -0.000052655 -0.000005720 -0.000054301 0.000136838 -0.000055026 -0.000108166 -0.000104434 -0.000006930 -0.000010171 -0.000029542 -0.000004571 -0.000040926 0.000051603 0.000012877 0.000152693 0.000084670 -0.000011145 -0.000065669 0.000009310 -0.000006089 -0.000009324 0.000008547 0.000050363 -0.000016436 -0.000011133 -0.000002884 -0.000051089 0.000010380 -0.000076413 -0.000033091 -0.000014703 0.000019716 0.000014261 -0.000012974 -0.000009325 0.000029905 0.000065075 0.000048843 0.000026528 0.000002752 -0.000023725 -0.000016122 0.000002349 -0.000007711 0.000003132 0.000001225 0.000002727 0.000020562 -0.000052513 0.000027485 0.000000923 0.000000093 0.000004307 -0.000008582 0.000024891 -0.000023032 -0.000008551 -0.000011077 -0.000006405 0.000008565 -0.000022995 -0.000006057 -0.000012717 -0.000000109 -0.000001899 0.000007503 0.000000591 -0.000009106 -0.000001793 -0.000004601 0.000011347 -0.000014109 -0.000011093 0.000013250 -0.000022641 0.000004461 -0.000010287 0.000009331 -0.000006500 0.000014722 0.000009305 -0.000000205 0.000007154 -0.000007175 -0.000004316 0.000001980 0.000003981 0.000014671 -0.000009797 -0.000002358 -0.000006759 -0.000001805 -0.000005064 -0.000009483 -0.000005416 -0.000001105 0.000009359 0.000017321 -0.000011039 -0.000006547 -0.000006903 -0.000005393 -0.000018590 0.000002249 0.000009032 0.000022336 0.000010333 0.000002970 0.000002620 0.000003236 0.000005927 0.000002256 -0.000003740 0.000002244 0.000000458 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-CIBELES2-330 PAULAPLA Optimization pefurazoate CONF496 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 CONF496 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/CONF496/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 1.3307 1.4637 1.3761 1.3675 1.2116 1.2205 1.476 1.4837 1.3594 1.4351 1.3907 1.3721 1.3111 1.3857 1.5351 1.5386 1.0911 1.5291 1.0924 1.0907 1.4887 1.0873 1.0885 1.0933 1.0945 1.0933 1.3593 1.5203 1.0894 1.0907 1.5406 1.0964 1.0926 1.4352 1.0787 1.5021 1.0964 1.0936 1.3645 1.0771 1.0787 1.3579 1.0793 1.0773 1.0793 1.3325 1.0902 1.0858 1.0872 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 48 118.0919 107.1647 118.5974 122.0112 115.5054 128.373 124.3599 106.9358 105.7372 113.443 109.6789 108.0521 115.1766 106.5228 103.17 112.469 110.473 106.7454 111.2 109.4292 106.2288 115.0657 107.0971 107.9795 109.008 109.7889 107.6327 124.7647 111.6549 123.4022 125.1527 118.9208 115.8847 110.2488 110.8363 112.3124 107.8021 107.7207 107.7503 116.7876 109.618 133.583 111.6169 103.2932 108.724 111.777 111.6052 109.4735 113.7214 106.8262 109.46 110.082 109.4242 107.0964 106.6913 125.6885 127.6153 113.132 107.8059 109.5298 109.1322 110.0205 107.0131 105.2993 121.9163 132.7563 111.4814 121.5032 127.0006 106.3492 127.4149 126.2358 110.1763 116.1105 133.7056 110.5323 121.6823 127.782 125.0334 115.827 119.1272 121.7096 121.4282 116.8621 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 15 15 11 11 11 22 22 14 14 10 10 10 12 12 12 8 8 8 12 12 12 8 8 10 10 19 19 20 20 12 12 20 20 12 12 19 19 23 23 20 20 5 5 5 11 11 11 26 26 26 5 5 9 9 26 26 8 8 8 27 27 27 28 28 28 5 5 29 29 30 30 2 2 10 10 1 1 1 34 34 34 35 35 35 15 15 15 36 36 36 37 37 37 14 14 38 38 16 16 39 39 40 40 6 6 41 41 17 17 43 43 18 18 46 46 1 1 1 1 1 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 19 19 19 19 21 21 21 21 24 24 24 24 11 11 15 15 15 14 14 22 22 8 8 8 8 8 8 10 10 10 10 10 10 12 12 12 12 12 12 12 12 19 19 19 19 20 20 20 20 20 20 23 23 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 17 17 17 17 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 21 21 21 21 24 24 24 24 24 24 23 23 23 23 22 22 22 22 25 25 25 25 3 8 16 34 35 10 17 21 44 9 11 26 9 11 26 14 29 30 14 29 30 4 6 4 6 4 5 4 5 23 41 23 41 7 42 7 42 6 42 19 45 13 27 28 13 27 28 13 27 28 1 3 1 3 1 3 31 32 33 31 32 33 31 32 33 2 17 2 17 2 17 21 38 21 38 18 36 37 18 36 37 18 36 37 24 39 40 24 39 40 24 39 40 22 43 22 43 25 46 25 46 25 46 7 45 7 45 2 44 2 44 47 48 47 48 -0.0198 -175.2958 -81.2556 158.501 42.284 -178.7404 0.1967 -0.248 -179.3829 -46.8928 83.4626 -164.7561 156.3019 -73.3427 38.4386 -71.1902 167.4744 51.8157 87.0923 -34.2431 -149.9018 152.1013 -30.2862 -5.3699 172.2426 127.473 -50.2968 -45.0352 137.1949 -174.1638 4.1389 -0.624 177.6787 175.0407 -6.2622 1.1747 179.8718 -1.1971 -179.8061 0.7828 -178.5975 -59.3559 65.5427 -179.3789 173.0972 -62.0042 53.0743 59.3911 -175.7103 -60.6318 -163.4603 21.1882 -34.0419 150.6066 81.5992 -93.7523 -178.6186 -59.3391 61.2442 56.8824 176.1619 -63.2548 -60.1617 59.1179 179.7012 84.5168 -94.1011 -155.1922 26.19 -37.5183 143.8638 -0.075 -179.3128 178.6152 -0.6227 -54.33 -175.9789 68.3889 60.7985 -60.8504 -176.4826 -176.2222 62.1288 -53.5034 -61.292 177.9415 61.838 58.5293 -62.2371 -178.3406 175.9694 55.203 -60.9005 -0.0756 179.7857 179.143 -0.9957 116.0026 -62.6976 -123.9863 57.3134 -6.8557 174.444 -0.0815 179.2514 -178.1192 1.2136 0.2004 179.1258 -179.6631 -0.7376 -179.4778 0.6486 -0.8171 179.3093 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 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analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00128 0.00209 0.00253 0.00354 0.00386 0.00425 0.00484 0.00496 0.00587 0.00742 0.01043 0.01148 0.01209 0.01290 0.01474 0.01852 0.01926 0.02034 0.02146 0.02255 0.02456 0.02696 0.03110 0.03349 0.03735 0.03888 0.03911 0.04034 0.04093 0.04297 0.04341 0.04428 0.04471 0.04583 0.04589 0.04720 0.04977 0.05166 0.05348 0.05422 0.05511 0.06010 0.06031 0.06313 0.06627 0.07158 0.07187 0.07800 0.08068 0.09045 0.09057 0.09475 0.09974 0.10089 0.10296 0.10584 0.10652 0.10659 0.11147 0.11224 0.11622 0.12019 0.12192 0.13205 0.13497 0.14243 0.14374 0.14380 0.16014 0.16406 0.16868 0.18018 0.19275 0.19778 0.20040 0.20922 0.21165 0.21593 0.22194 0.22544 0.23191 0.23416 0.23752 0.24082 0.24450 0.24857 0.26962 0.27471 0.28134 0.28417 0.30078 0.30459 0.30754 0.31525 0.31972 0.32276 0.32703 0.32761 0.33012 0.33184 0.33255 0.33388 0.33564 0.33694 0.33885 0.34025 0.34167 0.34239 0.34390 0.34449 0.34770 0.35040 0.35160 0.35424 0.35429 0.35851 0.36917 0.36994 0.37254 0.37389 0.37483 0.37597 0.37745 0.38690 0.39911 0.42576 0.42738 0.44462 0.45952 0.46259 0.46342 0.53126 0.54344 0.57462 0.61861 0.78899 0.82731 0.90159 Angle between quadratic step and forces= 81.48 degrees. 1 2 3 0.01822972 0.00012827 0.00000001 0.00004423 0.00000075 0.00000075 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 2.51467 2.76590 2.60055 2.58413 2.28968 2.30638 2.78925 2.80381 2.56897 2.71195 2.62812 2.59290 2.47769 2.61861 2.90083 2.90746 2.06183 2.88962 2.06425 2.06115 2.81316 2.05468 2.05695 2.06602 2.06828 2.06595 2.56865 2.87295 2.05857 2.06108 2.91139 2.07188 2.06462 2.71210 2.03853 2.83856 2.07191 2.06665 2.57862 2.03548 2.03838 2.56606 2.03958 2.03576 2.03950 2.51803 2.06013 2.05187 2.05452 2.06109 1.87038 2.06992 2.12950 2.01595 2.24053 2.17049 1.86638 1.84546 1.97995 1.91426 1.88586 2.01021 1.85917 1.80066 1.96295 1.92812 1.86306 1.94081 1.90990 1.85404 2.00828 1.86920 1.88460 1.90255 1.91618 1.87855 2.17756 1.94875 2.15377 2.18433 2.07556 2.02257 1.92420 1.93446 1.96022 1.88150 1.88008 1.88060 2.03833 1.91319 2.33146 1.94808 1.80281 1.89759 1.95088 1.94788 1.91067 1.98481 1.86447 1.91044 1.92129 1.90981 1.86919 1.86211 2.19368 2.22731 1.97453 1.88157 1.91166 1.90472 1.92022 1.86773 1.83782 2.12784 2.31704 1.94572 2.12063 2.21658 1.85614 2.22381 2.20323 1.92294 2.02651 2.33360 1.92915 2.12376 2.23022 2.18224 2.02156 2.07916 2.12423 2.11932 2.03963 -0.00035 -3.05949 -1.41818 2.76637 0.73799 -3.11961 0.00343 -0.00433 -3.13082 -0.81843 1.45670 -2.87554 2.72798 -1.28007 0.67088 -1.24250 2.92298 0.90435 1.52005 -0.59765 -2.61628 2.65467 -0.52859 -0.09372 3.00620 2.22482 -0.87785 -0.78601 2.39450 -3.03973 0.07224 -0.01089 3.10108 3.05504 -0.10930 0.02050 3.13935 -0.02089 -3.13821 0.01366 -3.11711 -1.03596 1.14394 -3.13075 3.02112 -1.08218 0.92632 1.03657 -3.06672 -1.05823 -2.85292 0.36980 -0.59414 2.62858 1.42417 -1.63629 -3.11748 -1.03566 1.06891 0.99279 3.07461 -1.10400 -1.05002 1.03180 3.13638 1.47510 -1.64237 -2.70861 0.45710 -0.65482 2.51090 -0.00131 -3.12960 3.11742 -0.01087 -0.94824 -3.07141 1.19361 1.06113 -1.06204 -3.08020 -3.07566 1.08435 -0.93381 -1.06975 3.10567 1.07928 1.02153 -1.08624 -3.11263 3.07125 0.96347 -1.06291 -0.00132 3.13785 3.12663 -0.01738 2.02463 -1.09428 -2.16397 1.00031 -0.11965 3.04462 -0.00142 3.12853 -3.10877 0.02118 0.00350 3.12634 -3.13571 -0.01287 -3.13248 0.01132 -0.01426 3.12954 -0.00002 -0.00007 -0.00006 -0.00005 0.00005 -0.00004 0.00005 -0.00002 -0.00010 -0.00006 0.00001 -0.00006 0.00007 -0.00002 -0.00002 0.00002 0.00001 -0.00003 -0.00003 0.00002 0.00001 0.00001 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00004 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00002 -0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00016 0.00003 0.00024 -0.00019 -0.00004 -0.00007 0.00006 0.00001 0.00005 0.00006 0.00006 -0.00007 -0.00007 0.00002 -0.00001 -0.00003 0.00001 0.00002 0.00001 0.00000 -0.00001 0.00016 -0.00005 -0.00003 -0.00006 -0.00004 0.00001 0.00004 -0.00003 -0.00001 0.00012 0.00012 -0.00024 -0.00002 0.00001 -0.00000 0.00000 0.00001 -0.00000 0.00006 -0.00001 -0.00004 0.00006 -0.00000 -0.00001 -0.00003 -0.00001 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00003 0.00000 -0.00001 -0.00001 -0.00001 -0.00000 0.00004 -0.00002 -0.00001 -0.00005 0.00001 0.00004 -0.00001 0.00001 -0.00000 -0.00001 0.00002 -0.00001 -0.00005 0.00004 0.00002 -0.00002 0.00002 0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00006 -0.00004 -0.00003 -0.00002 -0.00002 -0.00001 0.00002 0.00001 0.00001 0.00002 -0.00000 -0.00002 -0.00001 -0.00003 -0.00001 0.00001 0.00003 -0.00002 -0.00001 0.00002 0.00009 0.00002 0.00000 -0.00007 0.00001 0.00007 -0.00001 0.00005 -0.00001 -0.00001 0.00001 0.00001 -0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00004 0.00004 0.00005 -0.00004 -0.00004 -0.00003 0.00000 0.00000 0.00001 -0.00008 -0.00002 -0.00000 0.00006 -0.00002 0.00004 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 0.00003 0.00004 0.00002 -0.00000 -0.00002 -0.00000 0.00000 0.00002 0.00002 -0.00000 -0.00000 0.00000 0.00001 0.00001 0.00001 -0.00002 -0.00002 -0.00002 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 -0.00002 -0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00013 -0.00064 -0.00015 -0.00013 0.00013 0.00001 -0.00021 -0.00053 -0.00027 -0.00060 0.00007 -0.00015 0.00009 -0.00000 -0.00032 0.00014 0.00015 -0.00012 0.00001 0.00006 -0.00009 0.00007 0.00012 0.00001 -0.00005 0.00003 -0.00001 0.00012 0.00005 -0.00000 -0.00005 -0.00005 0.00007 -0.00014 -0.00000 -0.00004 0.00001 -0.00002 -0.00004 -0.00008 0.00002 0.00006 0.00000 -0.00003 0.00003 0.00002 -0.00001 0.00000 0.00002 0.00097 0.00001 0.00025 0.00117 0.00082 -0.00121 0.00115 0.00011 0.00014 -0.00034 0.00060 -0.00047 0.00032 0.00161 -0.00190 0.00009 -0.00050 0.00075 -0.00043 0.00021 -0.00007 0.00172 -0.00033 -0.00035 -0.00024 -0.00071 -0.00019 0.00022 0.00004 -0.00038 0.00040 0.00051 -0.00102 -0.00017 0.00025 -0.00030 -0.00002 0.00007 0.00019 0.00014 0.00004 -0.00015 -0.00004 0.00033 0.00037 -0.00017 -0.00020 -0.00025 0.00002 0.00022 -0.00029 0.00019 -0.00013 -0.00001 -0.00002 -0.00003 0.00005 0.00046 0.00008 -0.00015 -0.00008 -0.00015 -0.00019 0.00000 -0.00025 0.00025 -0.00015 -0.00002 0.00018 -0.00001 0.00008 -0.00006 -0.00001 0.00023 -0.00022 -0.00010 0.00005 0.00005 -0.00030 0.00024 0.00005 0.00009 -0.00010 0.00000 0.00237 0.00387 -0.00585 -0.00583 -0.00587 -0.00185 -0.00031 0.00051 0.00045 -0.00849 -0.00781 -0.00997 -0.01505 -0.01437 -0.01654 0.00159 0.00103 0.00158 0.00783 0.00726 0.00782 -0.00281 -0.00591 -0.00906 -0.01216 0.00411 0.00701 0.00354 0.00643 -0.00035 -0.00041 0.00023 0.00017 0.00013 0.00041 -0.00023 0.00004 0.00013 -0.00016 0.00003 -0.00008 0.00417 0.00329 0.00336 0.00334 0.00245 0.00253 0.00446 0.00357 0.00365 0.00974 0.01118 0.01007 0.01152 0.01097 0.01242 -0.00084 -0.00083 -0.00062 0.00009 0.00011 0.00031 0.00030 0.00031 0.00052 0.00904 0.00703 0.00960 0.00758 0.00882 0.00681 0.00001 -0.00002 0.00191 0.00189 -0.00001 -0.00043 -0.00038 0.00028 -0.00014 -0.00010 -0.00033 -0.00074 -0.00070 0.00136 0.00111 0.00137 0.00180 0.00155 0.00181 0.00182 0.00157 0.00183 0.00030 0.00021 0.00032 0.00024 0.00014 0.00011 0.00049 0.00046 0.00012 0.00009 -0.00016 -0.00005 -0.00008 0.00003 -0.00050 -0.00042 -0.00041 -0.00034 -0.00006 -0.00017 -0.00003 -0.00014 -0.00013 -0.00064 -0.00015 -0.00013 0.00013 0.00001 -0.00021 -0.00053 -0.00027 -0.00060 0.00007 -0.00015 0.00009 -0.00000 -0.00032 0.00014 0.00015 -0.00012 0.00001 0.00006 -0.00009 0.00007 0.00012 0.00001 -0.00005 0.00003 -0.00001 0.00012 0.00005 -0.00000 -0.00005 -0.00005 0.00007 -0.00014 -0.00000 -0.00004 0.00001 -0.00002 -0.00004 -0.00008 0.00002 0.00006 0.00000 -0.00003 0.00003 0.00002 -0.00001 0.00000 0.00002 0.00097 0.00001 0.00024 0.00116 0.00081 -0.00121 0.00115 0.00011 0.00014 -0.00034 0.00060 -0.00047 0.00032 0.00161 -0.00190 0.00009 -0.00050 0.00075 -0.00043 0.00021 -0.00007 0.00172 -0.00033 -0.00035 -0.00024 -0.00071 -0.00019 0.00022 0.00004 -0.00038 0.00040 0.00051 -0.00102 -0.00017 0.00025 -0.00030 -0.00002 0.00007 0.00019 0.00014 0.00004 -0.00015 -0.00004 0.00033 0.00037 -0.00017 -0.00020 -0.00025 0.00002 0.00022 -0.00029 0.00019 -0.00013 -0.00001 -0.00002 -0.00003 0.00005 0.00046 0.00008 -0.00015 -0.00008 -0.00015 -0.00019 0.00000 -0.00025 0.00025 -0.00015 -0.00002 0.00018 -0.00001 0.00008 -0.00006 -0.00001 0.00023 -0.00022 -0.00010 0.00005 0.00005 -0.00030 0.00024 0.00005 0.00009 -0.00010 0.00000 0.00237 0.00387 -0.00585 -0.00583 -0.00587 -0.00185 -0.00031 0.00051 0.00045 -0.00849 -0.00781 -0.00997 -0.01505 -0.01437 -0.01654 0.00159 0.00103 0.00158 0.00783 0.00726 0.00782 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2.87308 2.05862 2.06107 2.91134 2.07183 2.06469 2.71196 2.03853 2.83851 2.07191 2.06663 2.57858 2.03539 2.03839 2.56612 2.03958 2.03573 2.03952 2.51805 2.06012 2.05187 2.05453 2.06207 1.87039 2.07016 2.13066 2.01676 2.23932 2.17164 1.86649 1.84560 1.97961 1.91486 1.88540 2.01053 1.86078 1.79876 1.96304 1.92761 1.86381 1.94038 1.91011 1.85397 2.01000 1.86887 1.88425 1.90231 1.91547 1.87836 2.17778 1.94879 2.15339 2.18473 2.07607 2.02155 1.92403 1.93470 1.95992 1.88148 1.88015 1.88079 2.03847 1.91323 2.33131 1.94805 1.80314 1.89797 1.95071 1.94768 1.91042 1.98483 1.86469 1.91014 1.92149 1.90968 1.86917 1.86209 2.19364 2.22736 1.97499 1.88165 1.91150 1.90464 1.92007 1.86754 1.83782 2.12759 2.31728 1.94557 2.12061 2.21676 1.85613 2.22389 2.20317 1.92293 2.02674 2.33339 1.92906 2.12381 2.23026 2.18195 2.02181 2.07922 2.12433 2.11923 2.03963 0.00202 -3.05562 -1.42403 2.76053 0.73213 -3.12146 0.00313 -0.00382 -3.13037 -0.82692 1.44889 -2.88551 2.71293 -1.29444 0.65434 -1.24091 2.92401 0.90594 1.52787 -0.59039 -2.60846 2.65186 -0.53450 -0.10278 2.99404 2.22894 -0.87083 -0.78248 2.40094 -3.04008 0.07182 -0.01066 3.10125 3.05517 -0.10889 0.02027 3.13940 -0.02077 -3.13837 0.01369 -3.11719 -1.03179 1.14722 -3.12739 3.02445 -1.07972 0.92885 1.04103 -3.06315 -1.05457 -2.84318 0.38099 -0.58407 2.64010 1.43514 -1.62387 -3.11832 -1.03649 1.06830 0.99287 3.07471 -1.10369 -1.04972 1.03211 3.13690 1.48413 -1.63535 -2.69902 0.46469 -0.64600 2.51770 -0.00130 -3.12962 3.11934 -0.00898 -0.94825 -3.07184 1.19323 1.06141 -1.06218 -3.08030 -3.07599 1.08361 -0.93451 -1.06839 3.10677 1.08065 1.02333 -1.08470 -3.11082 3.07307 0.96505 -1.06108 -0.00102 3.13806 3.12696 -0.01714 2.02476 -1.09417 -2.16348 1.00076 -0.11953 3.04472 -0.00158 3.12848 -3.10884 0.02122 0.00300 3.12592 -3.13612 -0.01321 -3.13254 0.01115 -0.01429 3.12940 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000244 0.000041 0.087707 0.018214 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.586906e-06 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2360.2705099010 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 -0.0598346695 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 3.635176 0.000000 2.253354 3.207190 0.000000 5.362572 4.523346 3.617287 0.000000 3.625012 3.239376 2.763583 2.290898 0.000000 4.586460 5.359271 3.415912 2.289795 2.368756 0.000000 5.754043 7.316251 4.720923 4.126639 4.531097 2.217959 0.000000 2.376756 3.353005 2.426476 3.586258 1.476007 2.847188 4.630248 0.000000 2.794402 3.511187 3.684215 4.806420 2.517494 4.186546 5.939974 1.535052 0.000000 4.316849 2.440587 3.459038 2.724646 1.483714 3.711641 5.907907 2.544892 2.999264 0.000000 1.330705 3.080834 1.211647 4.037994 2.464799 3.468769 4.900564 1.538562 2.594803 3.267918 0.000000 4.414593 4.213441 3.002246 1.220482 1.359440 1.435103 3.585986 2.480716 3.763825 2.405520 3.136866 0.000000 4.243531 4.652825 4.944861 5.139989 3.034120 4.430288 6.161013 2.547311 1.529123 3.478945 3.941692 4.126441 0.000000 4.203835 1.376150 3.130335 3.306903 2.507792 4.549561 6.603729 3.213772 3.729390 1.488661 3.243877 3.231818 4.608060 0.000000 1.463651 4.317471 2.726907 6.275135 4.852565 5.590571 6.455012 3.753469 4.233880 5.453695 2.397359 5.465822 5.698919 5.021121 0.000000 2.468421 3.840989 3.240784 6.705186 5.376810 6.506939 7.608224 4.510585 4.840526 5.588866 3.145723 6.080494 6.368546 4.793623 1.520300 0.000000 5.066423 2.235505 3.560338 3.479748 3.506283 5.126864 7.021130 4.325452 5.035138 2.617967 4.070198 3.805295 5.930508 1.359273 5.605907 5.193386 0.000000 2.963322 3.672013 4.196618 7.334728 5.700444 7.232875 8.577062 4.793330 4.638745 5.661829 3.775829 6.665231 6.104698 4.904786 2.563083 1.540640 5.498526 0.000000 4.998907 6.197381 4.397039 3.477309 3.056821 1.390741 2.260212 3.189304 4.197208 4.444684 4.121528 2.543944 4.070154 5.509173 6.126367 7.211243 6.280109 7.811261 0.000000 5.130493 6.210056 3.729096 2.924465 3.559256 1.372104 1.311135 3.894784 5.334177 4.835829 4.081338 2.482918 5.715094 5.417653 5.850878 6.825024 5.745120 7.786661 2.220039 0.000000 5.116935 2.234894 3.877715 4.788358 4.547462 6.199613 7.969683 5.017992 5.586985 3.720773 4.406808 4.984762 6.693592 2.242312 5.339829 4.564260 1.435181 4.802018 7.345032 6.718168 0.000000 4.292959 1.367461 3.660733 5.249626 4.377660 6.273756 8.089926 4.500347 4.785079 3.598666 3.857652 5.135022 6.002120 2.207820 4.549203 3.674666 2.236244 3.604197 7.255267 6.926357 1.357899 0.000000 5.678704 7.309146 5.061007 4.370588 4.284874 2.190348 1.385707 4.271116 5.335275 5.706633 4.915959 3.594855 5.275578 6.647732 6.612029 7.829189 7.298762 8.594240 1.364548 2.150537 8.307631 8.268983 0.000000 3.567795 5.007909 5.295208 8.516323 6.707463 8.112204 9.289347 5.584081 5.196242 6.808490 4.688678 7.717477 6.557909 6.237932 3.085244 2.539318 6.943643 1.502099 8.493284 8.662140 6.297301 5.070711 9.195488 0.000000 3.782731 5.445036 5.812818 8.804569 6.784159 8.208280 9.399240 5.549479 4.858272 6.945837 4.969272 7.891455 6.035304 6.632647 3.700760 3.578116 7.535914 2.515905 8.381475 8.880095 7.071843 5.790319 9.112663 1.332484 0.000000 2.732136 4.427901 2.883653 3.849021 2.089765 2.414688 3.859840 1.091071 2.121195 3.428249 2.079076 2.637513 2.736671 4.215693 4.043663 5.082542 5.240740 5.500172 2.404390 3.384674 5.981604 5.525342 3.354941 6.121598 5.996255 0.000000 3.032099 2.751956 3.848557 5.047077 2.829349 4.883550 6.776333 2.173155 1.092351 2.762369 2.874304 4.177516 2.177045 3.216657 4.331451 4.586385 4.546376 4.142169 5.093293 6.025690 4.952154 4.031190 6.278449 4.828239 4.573482 3.039357 0.000000 2.431956 4.114039 3.951384 5.665148 3.419047 4.755450 6.222566 2.123872 1.090712 4.016743 2.747980 4.560775 2.153475 4.560889 3.792694 4.547470 5.815524 4.295133 4.644228 5.761478 6.187839 5.257771 5.605506 4.567833 4.077206 2.403613 1.746091 0.000000 5.336395 3.305291 4.234076 2.392736 2.081383 3.854201 6.039861 3.418825 3.925975 1.087288 4.205843 2.486637 4.104647 2.110135 6.449826 6.581254 2.817348 6.702860 4.612017 4.948814 4.130552 4.297907 5.863272 7.882604 8.027604 4.139733 3.754266 4.981212 0.000000 4.465491 2.588370 4.138562 3.714470 2.093621 4.399078 6.587737 2.733892 2.583084 1.088490 3.661356 3.249583 2.860934 2.120875 5.702257 5.812652 3.384570 5.609081 4.866442 5.630621 4.284342 3.885107 6.191350 6.623949 6.590843 3.638565 2.161485 3.632486 1.756134 0.000000 4.831372 5.139268 5.815736 6.160596 4.038579 5.522081 7.205785 3.492049 2.165800 4.252215 4.748392 5.188063 1.093289 5.280078 6.235216 6.811229 6.632871 6.314979 5.104290 6.799511 7.285678 6.467542 6.266233 6.601986 5.907229 3.724684 2.499892 2.492910 4.876635 3.436370 0.000000 4.489476 5.495884 5.201052 5.317220 3.385020 4.163925 5.602111 2.802532 2.174104 4.174827 4.209197 4.220176 1.094488 5.363023 5.927148 6.815851 6.630047 6.709072 3.490435 5.376806 7.450753 6.819682 4.565027 7.062385 6.495480 2.543239 3.084549 2.495669 4.718182 3.747587 1.767726 0.000000 4.877958 4.586965 5.136649 4.606523 2.753738 4.267453 6.177717 2.839008 2.191525 2.957227 4.312589 3.759117 1.093254 4.275847 6.328369 6.889242 5.546507 6.666820 4.017905 5.626197 6.474378 5.951209 5.328280 7.294750 6.880633 3.141623 2.570004 3.079581 3.346807 2.319623 1.765813 1.767115 0.000000 2.015487 5.184468 3.719636 7.180401 5.616986 6.261532 6.954391 4.356044 4.602044 6.283538 3.208910 6.279825 5.987709 5.963787 1.089350 2.174129 6.636881 2.844928 6.604008 6.518845 6.355601 5.468567 7.004440 2.794171 3.213996 4.494856 4.778394 3.921234 7.307048 6.411496 6.404938 6.127608 6.756660 0.000000 2.087282 4.809554 2.501910 6.046631 4.967726 5.287719 5.874653 4.014011 4.818099 5.715077 2.570280 5.311439 6.221121 5.283601 1.090675 2.173011 5.697018 3.511727 5.918974 5.300447 5.506694 4.959724 6.230175 4.096301 4.759437 4.148342 5.035242 4.479064 6.619271 6.139716 6.886492 6.335915 6.776090 1.780008 0.000000 3.383991 4.829787 4.051122 7.575926 6.392036 7.345155 8.245388 5.527143 5.897185 6.631376 4.101609 6.998009 7.420643 5.765331 2.116220 1.096390 6.013562 2.176149 8.067082 7.513798 5.246325 4.462649 8.567978 2.787351 3.981178 6.014721 5.669855 5.530994 7.596688 6.894465 7.849428 7.820039 7.968556 2.473098 2.479713 0.000000 2.784511 3.227996 2.745882 6.019333 4.955106 6.140190 7.360949 4.369861 4.900807 5.031673 2.981413 5.557596 6.410557 4.055416 2.147489 1.092552 4.254766 2.164899 7.017705 6.436468 3.570379 2.859920 7.686479 3.468384 4.486002 5.050128 4.573999 4.847912 5.944719 5.399823 6.949989 6.916414 6.767332 3.066220 2.464165 1.760693 0.000000 5.848426 3.274880 4.083703 3.103785 3.814132 5.081335 6.894226 4.870962 5.726082 3.021669 4.726301 3.763342 6.469244 2.173048 6.399837 6.092739 1.078745 6.519551 6.305927 5.591275 2.261269 3.283945 7.264552 7.962856 8.552685 5.670014 5.354166 6.569767 2.847453 3.914834 7.243465 7.086554 5.961061 7.451814 6.354018 6.869508 5.121577 0.000000 3.949932 3.815063 4.827740 7.808809 6.327149 7.976774 9.397874 5.600255 5.451537 6.071788 4.582747 7.274283 6.887599 5.108494 3.481188 2.146798 5.514367 1.096405 8.657354 8.520118 4.579354 3.398701 9.480006 2.130247 3.228729 6.397413 4.804783 5.229211 7.054138 6.030208 7.063872 7.581493 7.349624 3.834237 4.303930 2.494355 2.436798 6.550655 0.000000 2.650376 2.888949 3.896132 6.689855 4.904244 6.649867 8.186239 4.043358 3.715645 4.771806 3.297502 5.990886 5.141248 4.146717 2.825765 2.167045 4.935389 1.093624 7.178862 7.365344 4.434950 3.154932 8.084647 2.139420 2.645222 4.850108 3.105622 3.495816 5.826270 4.605660 5.326591 5.833109 5.659895 3.217038 3.802651 3.074933 2.498401 5.975569 1.760619 0.000000 5.109135 6.116760 4.819242 3.847064 2.985901 2.162938 3.320648 3.080403 3.724247 4.242883 4.321676 2.859801 3.259467 5.484862 6.388723 7.425612 6.420464 7.819484 1.077129 3.244403 7.505066 7.299761 2.240052 8.439626 8.188415 2.377078 4.643265 4.230590 4.417094 4.438071 4.239275 2.610084 3.170435 6.808193 6.359111 8.354071 7.285270 6.521650 8.671248 7.079714 0.000000 5.321873 6.127972 3.566117 2.857370 3.898934 2.143119 2.141232 4.341818 5.856420 4.989454 4.223050 2.760828 6.412806 5.302873 5.843377 6.664358 5.381185 7.744015 3.246950 1.078663 6.280465 6.649969 3.205699 8.728881 9.103348 4.037712 6.409735 6.304584 5.070322 5.909201 7.497020 6.206229 6.286288 6.615295 5.183646 7.274297 6.152670 5.138749 8.381651 7.409516 4.221980 0.000000 5.941571 3.275491 4.614962 5.514403 5.537413 7.014354 8.656582 6.016713 6.639044 4.746705 5.282160 5.838638 7.768655 3.289285 5.959261 5.046429 2.259847 5.369956 8.226691 7.391178 1.079300 2.177479 9.115427 6.863631 7.762647 6.941291 6.007075 7.197602 5.057615 5.342366 8.361086 8.510571 7.544884 6.977253 6.036685 5.546524 4.007339 2.749405 4.988668 5.175053 8.459589 6.828538 0.000000 4.415308 2.080178 4.222971 6.254669 5.196932 7.092619 8.831424 5.072986 5.169689 4.495554 4.299173 6.041757 6.465172 3.203192 4.451628 3.311426 3.305893 2.966218 8.004633 7.724118 2.241856 1.077278 8.988595 4.390526 5.208458 6.078708 4.352199 5.460384 5.272880 4.624773 6.807257 7.300791 6.549824 5.253960 4.997544 3.984117 2.669062 4.338034 2.512466 2.699226 8.023865 7.464597 2.741790 0.000000 6.383428 8.243842 6.010867 5.408182 5.214625 3.246615 2.157755 5.074194 5.966324 6.634015 5.766327 4.622113 5.750714 7.636170 7.306426 8.607823 8.343046 9.336565 2.198023 3.175067 9.341510 9.243048 1.079255 9.810865 9.625862 4.074318 6.975151 6.127113 6.794806 7.022316 6.651933 4.891448 5.877663 7.571314 6.944362 9.319687 8.557375 8.326505 10.271391 8.836270 2.757761 4.194138 10.165224 9.924475 0.000000 4.334282 5.872123 5.944710 9.322742 7.625538 8.896941 9.925345 6.503201 6.225426 7.759066 5.471658 8.555937 7.603570 7.095668 3.530435 2.891878 7.676584 2.207170 9.312926 9.327788 6.908980 5.752303 9.921252 1.090175 2.092401 6.985475 5.893249 5.567426 8.823502 7.641058 7.664851 8.059641 8.350709 3.119054 4.395581 2.705854 3.861904 8.678540 2.529175 3.091147 9.333080 9.328386 7.347359 4.990960 10.522098 0.000000 4.651659 6.526199 6.762748 9.784506 7.733197 9.046155 10.107520 6.436837 5.690736 7.959316 5.898417 8.827250 6.751269 7.703376 4.485918 4.468967 8.618972 3.505147 9.116726 9.687444 8.147290 6.865667 9.774660 2.115516 1.085801 6.775020 5.491994 4.811236 9.039174 7.568025 6.531304 7.122986 7.663812 3.797422 5.485679 4.704823 5.445061 9.631454 4.135404 3.727683 8.903901 9.953292 8.816351 6.249802 10.200768 2.434044 0.000000 3.492236 4.944107 5.532483 8.209575 6.080223 7.622569 8.952173 4.866361 3.970915 6.211291 4.557136 7.265391 5.049035 6.067139 3.835296 3.864045 7.102313 2.778185 7.721483 8.425087 6.805670 5.516305 8.549789 2.113834 1.087203 5.344835 3.670210 3.214837 7.277934 5.749540 4.853197 5.561450 5.896844 3.503705 4.909533 4.510169 4.623248 8.103788 3.554915 2.454467 7.422877 8.730789 7.605782 5.073744 9.058089 3.072355 1.851423 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3118542 0.1672833 0.1415632 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= 1.19D-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= 712 712 712 712 712 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1165.28930578167 -1165.28930578 1 1.160432418665e+03 -7.437268478831e+03 2.751334083354e+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. 14851 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= 2.02D+02 4.53D+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= 4.18D+01 9.17D-01. 144 vectors produced by pass 2 Test12= 5.48D-14 1.00D-09 XBig12= 3.48D-01 4.28D-02. 144 vectors produced by pass 3 Test12= 5.48D-14 1.00D-09 XBig12= 1.40D-03 2.63D-03. 144 vectors produced by pass 4 Test12= 5.48D-14 1.00D-09 XBig12= 2.96D-06 1.28D-04. 125 vectors produced by pass 5 Test12= 5.48D-14 1.00D-09 XBig12= 5.54D-09 5.34D-06. 39 vectors produced by pass 6 Test12= 5.48D-14 1.00D-09 XBig12= 9.16D-12 2.71D-07. 3 vectors produced by pass 7 Test12= 5.48D-14 1.00D-09 XBig12= 1.32D-14 1.13D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 887 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 320.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 329.322 -8.037 322.050 -5.227 -31.761 309.461 340.324 -1.978 356.950 -9.785 -45.117 350.634 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT178409.100S Wed Jan 12 18:11:05 2022 -2.68629956e+00 -7.12050723e-01 1.87400000e+00 3.29321774e+02 -8.03705693e+00 3.22049887e+02 -5.22725682e+00 -3.17613318e+01 3.09460591e+02 -13.0675 -9.3119 -0.0008 -0.0008 -0.0004 7.2523 15.7417 30.9725 35.0870 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/CONF496/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 CONF496 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 2360.2705099010 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 -0.0598346695 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 3.635176 0.000000 2.253354 3.207190 0.000000 5.362572 4.523346 3.617287 0.000000 3.625012 3.239376 2.763583 2.290898 0.000000 4.586460 5.359271 3.415912 2.289795 2.368756 0.000000 5.754043 7.316251 4.720923 4.126639 4.531097 2.217959 0.000000 2.376756 3.353005 2.426476 3.586258 1.476007 2.847188 4.630248 0.000000 2.794402 3.511187 3.684215 4.806420 2.517494 4.186546 5.939974 1.535052 0.000000 4.316849 2.440587 3.459038 2.724646 1.483714 3.711641 5.907907 2.544892 2.999264 0.000000 1.330705 3.080834 1.211647 4.037994 2.464799 3.468769 4.900564 1.538562 2.594803 3.267918 0.000000 4.414593 4.213441 3.002246 1.220482 1.359440 1.435103 3.585986 2.480716 3.763825 2.405520 3.136866 0.000000 4.243531 4.652825 4.944861 5.139989 3.034120 4.430288 6.161013 2.547311 1.529123 3.478945 3.941692 4.126441 0.000000 4.203835 1.376150 3.130335 3.306903 2.507792 4.549561 6.603729 3.213772 3.729390 1.488661 3.243877 3.231818 4.608060 0.000000 1.463651 4.317471 2.726907 6.275135 4.852565 5.590571 6.455012 3.753469 4.233880 5.453695 2.397359 5.465822 5.698919 5.021121 0.000000 2.468421 3.840989 3.240784 6.705186 5.376810 6.506939 7.608224 4.510585 4.840526 5.588866 3.145723 6.080494 6.368546 4.793623 1.520300 0.000000 5.066423 2.235505 3.560338 3.479748 3.506283 5.126864 7.021130 4.325452 5.035138 2.617967 4.070198 3.805295 5.930508 1.359273 5.605907 5.193386 0.000000 2.963322 3.672013 4.196618 7.334728 5.700444 7.232875 8.577062 4.793330 4.638745 5.661829 3.775829 6.665231 6.104698 4.904786 2.563083 1.540640 5.498526 0.000000 4.998907 6.197381 4.397039 3.477309 3.056821 1.390741 2.260212 3.189304 4.197208 4.444684 4.121528 2.543944 4.070154 5.509173 6.126367 7.211243 6.280109 7.811261 0.000000 5.130493 6.210056 3.729096 2.924465 3.559256 1.372104 1.311135 3.894784 5.334177 4.835829 4.081338 2.482918 5.715094 5.417653 5.850878 6.825024 5.745120 7.786661 2.220039 0.000000 5.116935 2.234894 3.877715 4.788358 4.547462 6.199613 7.969683 5.017992 5.586985 3.720773 4.406808 4.984762 6.693592 2.242312 5.339829 4.564260 1.435181 4.802018 7.345032 6.718168 0.000000 4.292959 1.367461 3.660733 5.249626 4.377660 6.273756 8.089926 4.500347 4.785079 3.598666 3.857652 5.135022 6.002120 2.207820 4.549203 3.674666 2.236244 3.604197 7.255267 6.926357 1.357899 0.000000 5.678704 7.309146 5.061007 4.370588 4.284874 2.190348 1.385707 4.271116 5.335275 5.706633 4.915959 3.594855 5.275578 6.647732 6.612029 7.829189 7.298762 8.594240 1.364548 2.150537 8.307631 8.268983 0.000000 3.567795 5.007909 5.295208 8.516323 6.707463 8.112204 9.289347 5.584081 5.196242 6.808490 4.688678 7.717477 6.557909 6.237932 3.085244 2.539318 6.943643 1.502099 8.493284 8.662140 6.297301 5.070711 9.195488 0.000000 3.782731 5.445036 5.812818 8.804569 6.784159 8.208280 9.399240 5.549479 4.858272 6.945837 4.969272 7.891455 6.035304 6.632647 3.700760 3.578116 7.535914 2.515905 8.381475 8.880095 7.071843 5.790319 9.112663 1.332484 0.000000 2.732136 4.427901 2.883653 3.849021 2.089765 2.414688 3.859840 1.091071 2.121195 3.428249 2.079076 2.637513 2.736671 4.215693 4.043663 5.082542 5.240740 5.500172 2.404390 3.384674 5.981604 5.525342 3.354941 6.121598 5.996255 0.000000 3.032099 2.751956 3.848557 5.047077 2.829349 4.883550 6.776333 2.173155 1.092351 2.762369 2.874304 4.177516 2.177045 3.216657 4.331451 4.586385 4.546376 4.142169 5.093293 6.025690 4.952154 4.031190 6.278449 4.828239 4.573482 3.039357 0.000000 2.431956 4.114039 3.951384 5.665148 3.419047 4.755450 6.222566 2.123872 1.090712 4.016743 2.747980 4.560775 2.153475 4.560889 3.792694 4.547470 5.815524 4.295133 4.644228 5.761478 6.187839 5.257771 5.605506 4.567833 4.077206 2.403613 1.746091 0.000000 5.336395 3.305291 4.234076 2.392736 2.081383 3.854201 6.039861 3.418825 3.925975 1.087288 4.205843 2.486637 4.104647 2.110135 6.449826 6.581254 2.817348 6.702860 4.612017 4.948814 4.130552 4.297907 5.863272 7.882604 8.027604 4.139733 3.754266 4.981212 0.000000 4.465491 2.588370 4.138562 3.714470 2.093621 4.399078 6.587737 2.733892 2.583084 1.088490 3.661356 3.249583 2.860934 2.120875 5.702257 5.812652 3.384570 5.609081 4.866442 5.630621 4.284342 3.885107 6.191350 6.623949 6.590843 3.638565 2.161485 3.632486 1.756134 0.000000 4.831372 5.139268 5.815736 6.160596 4.038579 5.522081 7.205785 3.492049 2.165800 4.252215 4.748392 5.188063 1.093289 5.280078 6.235216 6.811229 6.632871 6.314979 5.104290 6.799511 7.285678 6.467542 6.266233 6.601986 5.907229 3.724684 2.499892 2.492910 4.876635 3.436370 0.000000 4.489476 5.495884 5.201052 5.317220 3.385020 4.163925 5.602111 2.802532 2.174104 4.174827 4.209197 4.220176 1.094488 5.363023 5.927148 6.815851 6.630047 6.709072 3.490435 5.376806 7.450753 6.819682 4.565027 7.062385 6.495480 2.543239 3.084549 2.495669 4.718182 3.747587 1.767726 0.000000 4.877958 4.586965 5.136649 4.606523 2.753738 4.267453 6.177717 2.839008 2.191525 2.957227 4.312589 3.759117 1.093254 4.275847 6.328369 6.889242 5.546507 6.666820 4.017905 5.626197 6.474378 5.951209 5.328280 7.294750 6.880633 3.141623 2.570004 3.079581 3.346807 2.319623 1.765813 1.767115 0.000000 2.015487 5.184468 3.719636 7.180401 5.616986 6.261532 6.954391 4.356044 4.602044 6.283538 3.208910 6.279825 5.987709 5.963787 1.089350 2.174129 6.636881 2.844928 6.604008 6.518845 6.355601 5.468567 7.004440 2.794171 3.213996 4.494856 4.778394 3.921234 7.307048 6.411496 6.404938 6.127608 6.756660 0.000000 2.087282 4.809554 2.501910 6.046631 4.967726 5.287719 5.874653 4.014011 4.818099 5.715077 2.570280 5.311439 6.221121 5.283601 1.090675 2.173011 5.697018 3.511727 5.918974 5.300447 5.506694 4.959724 6.230175 4.096301 4.759437 4.148342 5.035242 4.479064 6.619271 6.139716 6.886492 6.335915 6.776090 1.780008 0.000000 3.383991 4.829787 4.051122 7.575926 6.392036 7.345155 8.245388 5.527143 5.897185 6.631376 4.101609 6.998009 7.420643 5.765331 2.116220 1.096390 6.013562 2.176149 8.067082 7.513798 5.246325 4.462649 8.567978 2.787351 3.981178 6.014721 5.669855 5.530994 7.596688 6.894465 7.849428 7.820039 7.968556 2.473098 2.479713 0.000000 2.784511 3.227996 2.745882 6.019333 4.955106 6.140190 7.360949 4.369861 4.900807 5.031673 2.981413 5.557596 6.410557 4.055416 2.147489 1.092552 4.254766 2.164899 7.017705 6.436468 3.570379 2.859920 7.686479 3.468384 4.486002 5.050128 4.573999 4.847912 5.944719 5.399823 6.949989 6.916414 6.767332 3.066220 2.464165 1.760693 0.000000 5.848426 3.274880 4.083703 3.103785 3.814132 5.081335 6.894226 4.870962 5.726082 3.021669 4.726301 3.763342 6.469244 2.173048 6.399837 6.092739 1.078745 6.519551 6.305927 5.591275 2.261269 3.283945 7.264552 7.962856 8.552685 5.670014 5.354166 6.569767 2.847453 3.914834 7.243465 7.086554 5.961061 7.451814 6.354018 6.869508 5.121577 0.000000 3.949932 3.815063 4.827740 7.808809 6.327149 7.976774 9.397874 5.600255 5.451537 6.071788 4.582747 7.274283 6.887599 5.108494 3.481188 2.146798 5.514367 1.096405 8.657354 8.520118 4.579354 3.398701 9.480006 2.130247 3.228729 6.397413 4.804783 5.229211 7.054138 6.030208 7.063872 7.581493 7.349624 3.834237 4.303930 2.494355 2.436798 6.550655 0.000000 2.650376 2.888949 3.896132 6.689855 4.904244 6.649867 8.186239 4.043358 3.715645 4.771806 3.297502 5.990886 5.141248 4.146717 2.825765 2.167045 4.935389 1.093624 7.178862 7.365344 4.434950 3.154932 8.084647 2.139420 2.645222 4.850108 3.105622 3.495816 5.826270 4.605660 5.326591 5.833109 5.659895 3.217038 3.802651 3.074933 2.498401 5.975569 1.760619 0.000000 5.109135 6.116760 4.819242 3.847064 2.985901 2.162938 3.320648 3.080403 3.724247 4.242883 4.321676 2.859801 3.259467 5.484862 6.388723 7.425612 6.420464 7.819484 1.077129 3.244403 7.505066 7.299761 2.240052 8.439626 8.188415 2.377078 4.643265 4.230590 4.417094 4.438071 4.239275 2.610084 3.170435 6.808193 6.359111 8.354071 7.285270 6.521650 8.671248 7.079714 0.000000 5.321873 6.127972 3.566117 2.857370 3.898934 2.143119 2.141232 4.341818 5.856420 4.989454 4.223050 2.760828 6.412806 5.302873 5.843377 6.664358 5.381185 7.744015 3.246950 1.078663 6.280465 6.649969 3.205699 8.728881 9.103348 4.037712 6.409735 6.304584 5.070322 5.909201 7.497020 6.206229 6.286288 6.615295 5.183646 7.274297 6.152670 5.138749 8.381651 7.409516 4.221980 0.000000 5.941571 3.275491 4.614962 5.514403 5.537413 7.014354 8.656582 6.016713 6.639044 4.746705 5.282160 5.838638 7.768655 3.289285 5.959261 5.046429 2.259847 5.369956 8.226691 7.391178 1.079300 2.177479 9.115427 6.863631 7.762647 6.941291 6.007075 7.197602 5.057615 5.342366 8.361086 8.510571 7.544884 6.977253 6.036685 5.546524 4.007339 2.749405 4.988668 5.175053 8.459589 6.828538 0.000000 4.415308 2.080178 4.222971 6.254669 5.196932 7.092619 8.831424 5.072986 5.169689 4.495554 4.299173 6.041757 6.465172 3.203192 4.451628 3.311426 3.305893 2.966218 8.004633 7.724118 2.241856 1.077278 8.988595 4.390526 5.208458 6.078708 4.352199 5.460384 5.272880 4.624773 6.807257 7.300791 6.549824 5.253960 4.997544 3.984117 2.669062 4.338034 2.512466 2.699226 8.023865 7.464597 2.741790 0.000000 6.383428 8.243842 6.010867 5.408182 5.214625 3.246615 2.157755 5.074194 5.966324 6.634015 5.766327 4.622113 5.750714 7.636170 7.306426 8.607823 8.343046 9.336565 2.198023 3.175067 9.341510 9.243048 1.079255 9.810865 9.625862 4.074318 6.975151 6.127113 6.794806 7.022316 6.651933 4.891448 5.877663 7.571314 6.944362 9.319687 8.557375 8.326505 10.271391 8.836270 2.757761 4.194138 10.165224 9.924475 0.000000 4.334282 5.872123 5.944710 9.322742 7.625538 8.896941 9.925345 6.503201 6.225426 7.759066 5.471658 8.555937 7.603570 7.095668 3.530435 2.891878 7.676584 2.207170 9.312926 9.327788 6.908980 5.752303 9.921252 1.090175 2.092401 6.985475 5.893249 5.567426 8.823502 7.641058 7.664851 8.059641 8.350709 3.119054 4.395581 2.705854 3.861904 8.678540 2.529175 3.091147 9.333080 9.328386 7.347359 4.990960 10.522098 0.000000 4.651659 6.526199 6.762748 9.784506 7.733197 9.046155 10.107520 6.436837 5.690736 7.959316 5.898417 8.827250 6.751269 7.703376 4.485918 4.468967 8.618972 3.505147 9.116726 9.687444 8.147290 6.865667 9.774660 2.115516 1.085801 6.775020 5.491994 4.811236 9.039174 7.568025 6.531304 7.122986 7.663812 3.797422 5.485679 4.704823 5.445061 9.631454 4.135404 3.727683 8.903901 9.953292 8.816351 6.249802 10.200768 2.434044 0.000000 3.492236 4.944107 5.532483 8.209575 6.080223 7.622569 8.952173 4.866361 3.970915 6.211291 4.557136 7.265391 5.049035 6.067139 3.835296 3.864045 7.102313 2.778185 7.721483 8.425087 6.805670 5.516305 8.549789 2.113834 1.087203 5.344835 3.670210 3.214837 7.277934 5.749540 4.853197 5.561450 5.896844 3.503705 4.909533 4.510169 4.623248 8.103788 3.554915 2.454467 7.422877 8.730789 7.605782 5.073744 9.058089 3.072355 1.851423 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3118542 0.1672833 0.1415632 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= 1.19D-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= 712 712 712 712 712 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1165.28930578142 -1165.28930578 1 1.160432419662e+03 -7.437268477898e+03 2.751334081425e+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. PT1483.700S Wed Jan 12 18:12:03 2022 GINC-CIBELES2-330 PAULAPLA 12-Jan-2022 0 Wavefunction pefurazoate CONF496 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1165.2893058 RMSD=3.203e-09 Dipole=-0.9631928,-1.5683104,2.8013829 Quadrupole=-4.2971791,9.2252997,-4.9281206,-4.0401672,11.043455,15.9394659 PG=C01 [X(C18H23N3O4)] 0 1.0430026172 -1.5787093714 0.8101596434 0 -2.45325699 -0.7500919514 0.2587350935 0 0.4144481632 -0.7223188262 -1.1770798473 0 -0.5782374178 2.6364966572 -2.0813451466 0 -0.3236512575 1.6751932151 -0.017538746 0 1.5402560896 2.5024177504 -1.2227584494 0 3.5476667642 2.6721424466 -2.1505721097 0 0.5099974413 0.7369502684 0.7592027638 0 0.0989425837 0.6323344453 2.2344903628 0 -1.7987449677 1.5971020278 0.1217697452 0 0.6142140823 -0.6040093504 0.0121150992 0 0.126326704 2.2659968561 -1.1561995035 0 0.1774260063 1.9762372473 2.9597380866 0 -2.4282272649 0.3989488721 -0.4981444203 0 1.2943144144 -2.8936030123 0.2184071893 0 0.0096327683 -3.6907352147 0.0587646222 0 -2.9935324326 0.1590613284 -1.7107889122 0 -0.7963997798 -3.8351212472 1.3637684201 0 2.3577305651 3.1190071633 -0.2816356026 0 2.3124816066 2.2721381663 -2.3333025133 0 -3.3936846934 -1.2192038199 -1.7136439503 0 -3.0419201617 -1.7218611532 -0.5022451721 0 3.5829039358 3.2125868885 -0.8750871323 0 -0.0444763754 -4.5576644386 2.4448999699 0 0.3265594306 -4.0223666433 3.6073550469 0 1.5360301689 1.1078671741 0.7485177558 0 -0.8972620304 0.1931107529 2.3233194202 0 0.7861073248 -0.073395166 2.7028946028 0 -2.2110854449 2.4917898517 -0.3383444192 0 -2.0383112705 1.6317577027 1.1830035121 0 -0.0985982313 1.8557192811 4.0107218901 0 1.1946900203 2.3785660969 2.9249540588 0 -0.4914187346 2.7229565281 2.5235479226 0 1.9749127389 -3.3618906752 0.92846112 0 1.8030600028 -2.7563362472 -0.7365315093 0 0.294656934 -4.6797196008 -0.3190490114 0 -0.6162586885 -3.2232557735 -0.7050371893 0 -3.0990778523 0.8769667461 -2.509013855 0 -1.7134587358 -4.3894763711 1.1318256758 0 -1.1010928977 -2.8458493609 1.7166370302 0 1.9819969672 3.4415753304 0.6749107127 0 1.9075313452 1.7964713074 -3.2126599433 0 -3.8799169767 -1.7592256269 -2.5116678797 0 -3.1451424474 -2.6890725495 -0.0392395966 0 4.4840913541 3.6439413912 -0.4669377721 0 0.2232080461 -5.5918473856 2.2274311666 0 0.8771336579 -4.5934357853 4.3487809874 0 0.0893049701 -2.9914389004 3.8581704297 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/CONF496/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 CONF496 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 2360.2705099010 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 -0.0598346695 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 3.635176 0.000000 2.253354 3.207190 0.000000 5.362572 4.523346 3.617287 0.000000 3.625012 3.239376 2.763583 2.290898 0.000000 4.586460 5.359271 3.415912 2.289795 2.368756 0.000000 5.754043 7.316251 4.720923 4.126639 4.531097 2.217959 0.000000 2.376756 3.353005 2.426476 3.586258 1.476007 2.847188 4.630248 0.000000 2.794402 3.511187 3.684215 4.806420 2.517494 4.186546 5.939974 1.535052 0.000000 4.316849 2.440587 3.459038 2.724646 1.483714 3.711641 5.907907 2.544892 2.999264 0.000000 1.330705 3.080834 1.211647 4.037994 2.464799 3.468769 4.900564 1.538562 2.594803 3.267918 0.000000 4.414593 4.213441 3.002246 1.220482 1.359440 1.435103 3.585986 2.480716 3.763825 2.405520 3.136866 0.000000 4.243531 4.652825 4.944861 5.139989 3.034120 4.430288 6.161013 2.547311 1.529123 3.478945 3.941692 4.126441 0.000000 4.203835 1.376150 3.130335 3.306903 2.507792 4.549561 6.603729 3.213772 3.729390 1.488661 3.243877 3.231818 4.608060 0.000000 1.463651 4.317471 2.726907 6.275135 4.852565 5.590571 6.455012 3.753469 4.233880 5.453695 2.397359 5.465822 5.698919 5.021121 0.000000 2.468421 3.840989 3.240784 6.705186 5.376810 6.506939 7.608224 4.510585 4.840526 5.588866 3.145723 6.080494 6.368546 4.793623 1.520300 0.000000 5.066423 2.235505 3.560338 3.479748 3.506283 5.126864 7.021130 4.325452 5.035138 2.617967 4.070198 3.805295 5.930508 1.359273 5.605907 5.193386 0.000000 2.963322 3.672013 4.196618 7.334728 5.700444 7.232875 8.577062 4.793330 4.638745 5.661829 3.775829 6.665231 6.104698 4.904786 2.563083 1.540640 5.498526 0.000000 4.998907 6.197381 4.397039 3.477309 3.056821 1.390741 2.260212 3.189304 4.197208 4.444684 4.121528 2.543944 4.070154 5.509173 6.126367 7.211243 6.280109 7.811261 0.000000 5.130493 6.210056 3.729096 2.924465 3.559256 1.372104 1.311135 3.894784 5.334177 4.835829 4.081338 2.482918 5.715094 5.417653 5.850878 6.825024 5.745120 7.786661 2.220039 0.000000 5.116935 2.234894 3.877715 4.788358 4.547462 6.199613 7.969683 5.017992 5.586985 3.720773 4.406808 4.984762 6.693592 2.242312 5.339829 4.564260 1.435181 4.802018 7.345032 6.718168 0.000000 4.292959 1.367461 3.660733 5.249626 4.377660 6.273756 8.089926 4.500347 4.785079 3.598666 3.857652 5.135022 6.002120 2.207820 4.549203 3.674666 2.236244 3.604197 7.255267 6.926357 1.357899 0.000000 5.678704 7.309146 5.061007 4.370588 4.284874 2.190348 1.385707 4.271116 5.335275 5.706633 4.915959 3.594855 5.275578 6.647732 6.612029 7.829189 7.298762 8.594240 1.364548 2.150537 8.307631 8.268983 0.000000 3.567795 5.007909 5.295208 8.516323 6.707463 8.112204 9.289347 5.584081 5.196242 6.808490 4.688678 7.717477 6.557909 6.237932 3.085244 2.539318 6.943643 1.502099 8.493284 8.662140 6.297301 5.070711 9.195488 0.000000 3.782731 5.445036 5.812818 8.804569 6.784159 8.208280 9.399240 5.549479 4.858272 6.945837 4.969272 7.891455 6.035304 6.632647 3.700760 3.578116 7.535914 2.515905 8.381475 8.880095 7.071843 5.790319 9.112663 1.332484 0.000000 2.732136 4.427901 2.883653 3.849021 2.089765 2.414688 3.859840 1.091071 2.121195 3.428249 2.079076 2.637513 2.736671 4.215693 4.043663 5.082542 5.240740 5.500172 2.404390 3.384674 5.981604 5.525342 3.354941 6.121598 5.996255 0.000000 3.032099 2.751956 3.848557 5.047077 2.829349 4.883550 6.776333 2.173155 1.092351 2.762369 2.874304 4.177516 2.177045 3.216657 4.331451 4.586385 4.546376 4.142169 5.093293 6.025690 4.952154 4.031190 6.278449 4.828239 4.573482 3.039357 0.000000 2.431956 4.114039 3.951384 5.665148 3.419047 4.755450 6.222566 2.123872 1.090712 4.016743 2.747980 4.560775 2.153475 4.560889 3.792694 4.547470 5.815524 4.295133 4.644228 5.761478 6.187839 5.257771 5.605506 4.567833 4.077206 2.403613 1.746091 0.000000 5.336395 3.305291 4.234076 2.392736 2.081383 3.854201 6.039861 3.418825 3.925975 1.087288 4.205843 2.486637 4.104647 2.110135 6.449826 6.581254 2.817348 6.702860 4.612017 4.948814 4.130552 4.297907 5.863272 7.882604 8.027604 4.139733 3.754266 4.981212 0.000000 4.465491 2.588370 4.138562 3.714470 2.093621 4.399078 6.587737 2.733892 2.583084 1.088490 3.661356 3.249583 2.860934 2.120875 5.702257 5.812652 3.384570 5.609081 4.866442 5.630621 4.284342 3.885107 6.191350 6.623949 6.590843 3.638565 2.161485 3.632486 1.756134 0.000000 4.831372 5.139268 5.815736 6.160596 4.038579 5.522081 7.205785 3.492049 2.165800 4.252215 4.748392 5.188063 1.093289 5.280078 6.235216 6.811229 6.632871 6.314979 5.104290 6.799511 7.285678 6.467542 6.266233 6.601986 5.907229 3.724684 2.499892 2.492910 4.876635 3.436370 0.000000 4.489476 5.495884 5.201052 5.317220 3.385020 4.163925 5.602111 2.802532 2.174104 4.174827 4.209197 4.220176 1.094488 5.363023 5.927148 6.815851 6.630047 6.709072 3.490435 5.376806 7.450753 6.819682 4.565027 7.062385 6.495480 2.543239 3.084549 2.495669 4.718182 3.747587 1.767726 0.000000 4.877958 4.586965 5.136649 4.606523 2.753738 4.267453 6.177717 2.839008 2.191525 2.957227 4.312589 3.759117 1.093254 4.275847 6.328369 6.889242 5.546507 6.666820 4.017905 5.626197 6.474378 5.951209 5.328280 7.294750 6.880633 3.141623 2.570004 3.079581 3.346807 2.319623 1.765813 1.767115 0.000000 2.015487 5.184468 3.719636 7.180401 5.616986 6.261532 6.954391 4.356044 4.602044 6.283538 3.208910 6.279825 5.987709 5.963787 1.089350 2.174129 6.636881 2.844928 6.604008 6.518845 6.355601 5.468567 7.004440 2.794171 3.213996 4.494856 4.778394 3.921234 7.307048 6.411496 6.404938 6.127608 6.756660 0.000000 2.087282 4.809554 2.501910 6.046631 4.967726 5.287719 5.874653 4.014011 4.818099 5.715077 2.570280 5.311439 6.221121 5.283601 1.090675 2.173011 5.697018 3.511727 5.918974 5.300447 5.506694 4.959724 6.230175 4.096301 4.759437 4.148342 5.035242 4.479064 6.619271 6.139716 6.886492 6.335915 6.776090 1.780008 0.000000 3.383991 4.829787 4.051122 7.575926 6.392036 7.345155 8.245388 5.527143 5.897185 6.631376 4.101609 6.998009 7.420643 5.765331 2.116220 1.096390 6.013562 2.176149 8.067082 7.513798 5.246325 4.462649 8.567978 2.787351 3.981178 6.014721 5.669855 5.530994 7.596688 6.894465 7.849428 7.820039 7.968556 2.473098 2.479713 0.000000 2.784511 3.227996 2.745882 6.019333 4.955106 6.140190 7.360949 4.369861 4.900807 5.031673 2.981413 5.557596 6.410557 4.055416 2.147489 1.092552 4.254766 2.164899 7.017705 6.436468 3.570379 2.859920 7.686479 3.468384 4.486002 5.050128 4.573999 4.847912 5.944719 5.399823 6.949989 6.916414 6.767332 3.066220 2.464165 1.760693 0.000000 5.848426 3.274880 4.083703 3.103785 3.814132 5.081335 6.894226 4.870962 5.726082 3.021669 4.726301 3.763342 6.469244 2.173048 6.399837 6.092739 1.078745 6.519551 6.305927 5.591275 2.261269 3.283945 7.264552 7.962856 8.552685 5.670014 5.354166 6.569767 2.847453 3.914834 7.243465 7.086554 5.961061 7.451814 6.354018 6.869508 5.121577 0.000000 3.949932 3.815063 4.827740 7.808809 6.327149 7.976774 9.397874 5.600255 5.451537 6.071788 4.582747 7.274283 6.887599 5.108494 3.481188 2.146798 5.514367 1.096405 8.657354 8.520118 4.579354 3.398701 9.480006 2.130247 3.228729 6.397413 4.804783 5.229211 7.054138 6.030208 7.063872 7.581493 7.349624 3.834237 4.303930 2.494355 2.436798 6.550655 0.000000 2.650376 2.888949 3.896132 6.689855 4.904244 6.649867 8.186239 4.043358 3.715645 4.771806 3.297502 5.990886 5.141248 4.146717 2.825765 2.167045 4.935389 1.093624 7.178862 7.365344 4.434950 3.154932 8.084647 2.139420 2.645222 4.850108 3.105622 3.495816 5.826270 4.605660 5.326591 5.833109 5.659895 3.217038 3.802651 3.074933 2.498401 5.975569 1.760619 0.000000 5.109135 6.116760 4.819242 3.847064 2.985901 2.162938 3.320648 3.080403 3.724247 4.242883 4.321676 2.859801 3.259467 5.484862 6.388723 7.425612 6.420464 7.819484 1.077129 3.244403 7.505066 7.299761 2.240052 8.439626 8.188415 2.377078 4.643265 4.230590 4.417094 4.438071 4.239275 2.610084 3.170435 6.808193 6.359111 8.354071 7.285270 6.521650 8.671248 7.079714 0.000000 5.321873 6.127972 3.566117 2.857370 3.898934 2.143119 2.141232 4.341818 5.856420 4.989454 4.223050 2.760828 6.412806 5.302873 5.843377 6.664358 5.381185 7.744015 3.246950 1.078663 6.280465 6.649969 3.205699 8.728881 9.103348 4.037712 6.409735 6.304584 5.070322 5.909201 7.497020 6.206229 6.286288 6.615295 5.183646 7.274297 6.152670 5.138749 8.381651 7.409516 4.221980 0.000000 5.941571 3.275491 4.614962 5.514403 5.537413 7.014354 8.656582 6.016713 6.639044 4.746705 5.282160 5.838638 7.768655 3.289285 5.959261 5.046429 2.259847 5.369956 8.226691 7.391178 1.079300 2.177479 9.115427 6.863631 7.762647 6.941291 6.007075 7.197602 5.057615 5.342366 8.361086 8.510571 7.544884 6.977253 6.036685 5.546524 4.007339 2.749405 4.988668 5.175053 8.459589 6.828538 0.000000 4.415308 2.080178 4.222971 6.254669 5.196932 7.092619 8.831424 5.072986 5.169689 4.495554 4.299173 6.041757 6.465172 3.203192 4.451628 3.311426 3.305893 2.966218 8.004633 7.724118 2.241856 1.077278 8.988595 4.390526 5.208458 6.078708 4.352199 5.460384 5.272880 4.624773 6.807257 7.300791 6.549824 5.253960 4.997544 3.984117 2.669062 4.338034 2.512466 2.699226 8.023865 7.464597 2.741790 0.000000 6.383428 8.243842 6.010867 5.408182 5.214625 3.246615 2.157755 5.074194 5.966324 6.634015 5.766327 4.622113 5.750714 7.636170 7.306426 8.607823 8.343046 9.336565 2.198023 3.175067 9.341510 9.243048 1.079255 9.810865 9.625862 4.074318 6.975151 6.127113 6.794806 7.022316 6.651933 4.891448 5.877663 7.571314 6.944362 9.319687 8.557375 8.326505 10.271391 8.836270 2.757761 4.194138 10.165224 9.924475 0.000000 4.334282 5.872123 5.944710 9.322742 7.625538 8.896941 9.925345 6.503201 6.225426 7.759066 5.471658 8.555937 7.603570 7.095668 3.530435 2.891878 7.676584 2.207170 9.312926 9.327788 6.908980 5.752303 9.921252 1.090175 2.092401 6.985475 5.893249 5.567426 8.823502 7.641058 7.664851 8.059641 8.350709 3.119054 4.395581 2.705854 3.861904 8.678540 2.529175 3.091147 9.333080 9.328386 7.347359 4.990960 10.522098 0.000000 4.651659 6.526199 6.762748 9.784506 7.733197 9.046155 10.107520 6.436837 5.690736 7.959316 5.898417 8.827250 6.751269 7.703376 4.485918 4.468967 8.618972 3.505147 9.116726 9.687444 8.147290 6.865667 9.774660 2.115516 1.085801 6.775020 5.491994 4.811236 9.039174 7.568025 6.531304 7.122986 7.663812 3.797422 5.485679 4.704823 5.445061 9.631454 4.135404 3.727683 8.903901 9.953292 8.816351 6.249802 10.200768 2.434044 0.000000 3.492236 4.944107 5.532483 8.209575 6.080223 7.622569 8.952173 4.866361 3.970915 6.211291 4.557136 7.265391 5.049035 6.067139 3.835296 3.864045 7.102313 2.778185 7.721483 8.425087 6.805670 5.516305 8.549789 2.113834 1.087203 5.344835 3.670210 3.214837 7.277934 5.749540 4.853197 5.561450 5.896844 3.503705 4.909533 4.510169 4.623248 8.103788 3.554915 2.454467 7.422877 8.730789 7.605782 5.073744 9.058089 3.072355 1.851423 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3118542 0.1672833 0.1415632 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= 1.19D-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= 712 712 712 712 712 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1165.28930578141 -1165.28930578 1 1.160432419662e+03 -7.437268477898e+03 2.751334081425e+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 4.8217 257.14 0.0121 0.000 92 93 0.69947 -1165.11211264 2 Singlet-A 5.1432 241.06 0.0546 0.000 91 93 0.68629 3 Singlet-A 5.3504 231.73 0.0093 0.000 92 94 0.48331 92 95 -0.47381 92 96 -0.12074 4 Singlet-A 5.6361 219.98 0.3001 0.000 89 93 0.33262 92 94 0.43921 92 95 0.36505 92 97 0.11146 5 Singlet-A 5.7198 216.76 0.0340 0.000 83 93 0.20931 87 93 0.29358 88 93 -0.27518 89 93 0.27103 91 94 0.12149 91 95 -0.10292 92 94 -0.10007 92 95 -0.21857 92 96 0.18035 92 97 -0.18961 6 Singlet-A 5.7411 215.96 0.0071 0.000 87 93 -0.12217 88 93 0.11554 92 94 0.16149 92 96 0.53927 92 97 -0.28065 92 100 0.12564 92 101 0.10230 7 Singlet-A 5.7874 214.23 0.0057 0.000 85 93 0.11715 85 94 -0.10758 85 95 0.13417 86 93 -0.14337 86 95 -0.10655 87 93 -0.16982 88 93 0.18717 89 93 0.35426 89 94 -0.15426 89 95 0.15733 91 94 -0.23249 91 95 0.17975 92 94 -0.10652 92 95 -0.19998 8 Singlet-A 5.8413 212.25 0.0035 0.000 87 93 -0.12238 88 93 0.16355 89 95 0.10704 90 93 0.13160 91 94 0.43533 91 95 -0.35457 91 96 -0.10776 92 97 0.10386 9 Singlet-A 5.8789 210.90 0.0333 0.000 91 94 -0.10422 92 95 -0.16150 92 96 0.35720 92 97 0.51052 92 98 0.11411 92 101 -0.12084 10 Singlet-A 5.8876 210.58 0.0004 0.000 90 93 0.67324 PT65904.800S Wed Jan 12 18:51:25 2022 GINC-CIBELES2-330 PAULAPLA 12-Jan-2022 0 Electronic spectrum pefurazoate CONF496 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1165.2893058 RMSD=3.327e-09 PG=C01 [X(C18H23N3O4)] 0 1.0430026172 -1.5787093714 0.8101596434 0 -2.45325699 -0.7500919514 0.2587350935 0 0.4144481632 -0.7223188262 -1.1770798473 0 -0.5782374178 2.6364966572 -2.0813451466 0 -0.3236512575 1.6751932151 -0.017538746 0 1.5402560896 2.5024177504 -1.2227584494 0 3.5476667642 2.6721424466 -2.1505721097 0 0.5099974413 0.7369502684 0.7592027638 0 0.0989425837 0.6323344453 2.2344903628 0 -1.7987449677 1.5971020278 0.1217697452 0 0.6142140823 -0.6040093504 0.0121150992 0 0.126326704 2.2659968561 -1.1561995035 0 0.1774260063 1.9762372473 2.9597380866 0 -2.4282272649 0.3989488721 -0.4981444203 0 1.2943144144 -2.8936030123 0.2184071893 0 0.0096327683 -3.6907352147 0.0587646222 0 -2.9935324326 0.1590613284 -1.7107889122 0 -0.7963997798 -3.8351212472 1.3637684201 0 2.3577305651 3.1190071633 -0.2816356026 0 2.3124816066 2.2721381663 -2.3333025133 0 -3.3936846934 -1.2192038199 -1.7136439503 0 -3.0419201617 -1.7218611532 -0.5022451721 0 3.5829039358 3.2125868885 -0.8750871323 0 -0.0444763754 -4.5576644386 2.4448999699 0 0.3265594306 -4.0223666433 3.6073550469 0 1.5360301689 1.1078671741 0.7485177558 0 -0.8972620304 0.1931107529 2.3233194202 0 0.7861073248 -0.073395166 2.7028946028 0 -2.2110854449 2.4917898517 -0.3383444192 0 -2.0383112705 1.6317577027 1.1830035121 0 -0.0985982313 1.8557192811 4.0107218901 0 1.1946900203 2.3785660969 2.9249540588 0 -0.4914187346 2.7229565281 2.5235479226 0 1.9749127389 -3.3618906752 0.92846112 0 1.8030600028 -2.7563362472 -0.7365315093 0 0.294656934 -4.6797196008 -0.3190490114 0 -0.6162586885 -3.2232557735 -0.7050371893 0 -3.0990778523 0.8769667461 -2.509013855 0 -1.7134587358 -4.3894763711 1.1318256758 0 -1.1010928977 -2.8458493609 1.7166370302 0 1.9819969672 3.4415753304 0.6749107127 0 1.9075313452 1.7964713074 -3.2126599433 0 -3.8799169767 -1.7592256269 -2.5116678797 0 -3.1451424474 -2.6890725495 -0.0392395966 0 4.4840913541 3.6439413912 -0.4669377721 0 0.2232080461 -5.5918473856 2.2274311666 0 0.8771336579 -4.5934357853 4.3487809874 0 0.0893049701 -2.9914389004 3.8581704297 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/CONF496/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 CONF496 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 2360.2705099010 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 -0.0598346695 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 3.635176 0.000000 2.253354 3.207190 0.000000 5.362572 4.523346 3.617287 0.000000 3.625012 3.239376 2.763583 2.290898 0.000000 4.586460 5.359271 3.415912 2.289795 2.368756 0.000000 5.754043 7.316251 4.720923 4.126639 4.531097 2.217959 0.000000 2.376756 3.353005 2.426476 3.586258 1.476007 2.847188 4.630248 0.000000 2.794402 3.511187 3.684215 4.806420 2.517494 4.186546 5.939974 1.535052 0.000000 4.316849 2.440587 3.459038 2.724646 1.483714 3.711641 5.907907 2.544892 2.999264 0.000000 1.330705 3.080834 1.211647 4.037994 2.464799 3.468769 4.900564 1.538562 2.594803 3.267918 0.000000 4.414593 4.213441 3.002246 1.220482 1.359440 1.435103 3.585986 2.480716 3.763825 2.405520 3.136866 0.000000 4.243531 4.652825 4.944861 5.139989 3.034120 4.430288 6.161013 2.547311 1.529123 3.478945 3.941692 4.126441 0.000000 4.203835 1.376150 3.130335 3.306903 2.507792 4.549561 6.603729 3.213772 3.729390 1.488661 3.243877 3.231818 4.608060 0.000000 1.463651 4.317471 2.726907 6.275135 4.852565 5.590571 6.455012 3.753469 4.233880 5.453695 2.397359 5.465822 5.698919 5.021121 0.000000 2.468421 3.840989 3.240784 6.705186 5.376810 6.506939 7.608224 4.510585 4.840526 5.588866 3.145723 6.080494 6.368546 4.793623 1.520300 0.000000 5.066423 2.235505 3.560338 3.479748 3.506283 5.126864 7.021130 4.325452 5.035138 2.617967 4.070198 3.805295 5.930508 1.359273 5.605907 5.193386 0.000000 2.963322 3.672013 4.196618 7.334728 5.700444 7.232875 8.577062 4.793330 4.638745 5.661829 3.775829 6.665231 6.104698 4.904786 2.563083 1.540640 5.498526 0.000000 4.998907 6.197381 4.397039 3.477309 3.056821 1.390741 2.260212 3.189304 4.197208 4.444684 4.121528 2.543944 4.070154 5.509173 6.126367 7.211243 6.280109 7.811261 0.000000 5.130493 6.210056 3.729096 2.924465 3.559256 1.372104 1.311135 3.894784 5.334177 4.835829 4.081338 2.482918 5.715094 5.417653 5.850878 6.825024 5.745120 7.786661 2.220039 0.000000 5.116935 2.234894 3.877715 4.788358 4.547462 6.199613 7.969683 5.017992 5.586985 3.720773 4.406808 4.984762 6.693592 2.242312 5.339829 4.564260 1.435181 4.802018 7.345032 6.718168 0.000000 4.292959 1.367461 3.660733 5.249626 4.377660 6.273756 8.089926 4.500347 4.785079 3.598666 3.857652 5.135022 6.002120 2.207820 4.549203 3.674666 2.236244 3.604197 7.255267 6.926357 1.357899 0.000000 5.678704 7.309146 5.061007 4.370588 4.284874 2.190348 1.385707 4.271116 5.335275 5.706633 4.915959 3.594855 5.275578 6.647732 6.612029 7.829189 7.298762 8.594240 1.364548 2.150537 8.307631 8.268983 0.000000 3.567795 5.007909 5.295208 8.516323 6.707463 8.112204 9.289347 5.584081 5.196242 6.808490 4.688678 7.717477 6.557909 6.237932 3.085244 2.539318 6.943643 1.502099 8.493284 8.662140 6.297301 5.070711 9.195488 0.000000 3.782731 5.445036 5.812818 8.804569 6.784159 8.208280 9.399240 5.549479 4.858272 6.945837 4.969272 7.891455 6.035304 6.632647 3.700760 3.578116 7.535914 2.515905 8.381475 8.880095 7.071843 5.790319 9.112663 1.332484 0.000000 2.732136 4.427901 2.883653 3.849021 2.089765 2.414688 3.859840 1.091071 2.121195 3.428249 2.079076 2.637513 2.736671 4.215693 4.043663 5.082542 5.240740 5.500172 2.404390 3.384674 5.981604 5.525342 3.354941 6.121598 5.996255 0.000000 3.032099 2.751956 3.848557 5.047077 2.829349 4.883550 6.776333 2.173155 1.092351 2.762369 2.874304 4.177516 2.177045 3.216657 4.331451 4.586385 4.546376 4.142169 5.093293 6.025690 4.952154 4.031190 6.278449 4.828239 4.573482 3.039357 0.000000 2.431956 4.114039 3.951384 5.665148 3.419047 4.755450 6.222566 2.123872 1.090712 4.016743 2.747980 4.560775 2.153475 4.560889 3.792694 4.547470 5.815524 4.295133 4.644228 5.761478 6.187839 5.257771 5.605506 4.567833 4.077206 2.403613 1.746091 0.000000 5.336395 3.305291 4.234076 2.392736 2.081383 3.854201 6.039861 3.418825 3.925975 1.087288 4.205843 2.486637 4.104647 2.110135 6.449826 6.581254 2.817348 6.702860 4.612017 4.948814 4.130552 4.297907 5.863272 7.882604 8.027604 4.139733 3.754266 4.981212 0.000000 4.465491 2.588370 4.138562 3.714470 2.093621 4.399078 6.587737 2.733892 2.583084 1.088490 3.661356 3.249583 2.860934 2.120875 5.702257 5.812652 3.384570 5.609081 4.866442 5.630621 4.284342 3.885107 6.191350 6.623949 6.590843 3.638565 2.161485 3.632486 1.756134 0.000000 4.831372 5.139268 5.815736 6.160596 4.038579 5.522081 7.205785 3.492049 2.165800 4.252215 4.748392 5.188063 1.093289 5.280078 6.235216 6.811229 6.632871 6.314979 5.104290 6.799511 7.285678 6.467542 6.266233 6.601986 5.907229 3.724684 2.499892 2.492910 4.876635 3.436370 0.000000 4.489476 5.495884 5.201052 5.317220 3.385020 4.163925 5.602111 2.802532 2.174104 4.174827 4.209197 4.220176 1.094488 5.363023 5.927148 6.815851 6.630047 6.709072 3.490435 5.376806 7.450753 6.819682 4.565027 7.062385 6.495480 2.543239 3.084549 2.495669 4.718182 3.747587 1.767726 0.000000 4.877958 4.586965 5.136649 4.606523 2.753738 4.267453 6.177717 2.839008 2.191525 2.957227 4.312589 3.759117 1.093254 4.275847 6.328369 6.889242 5.546507 6.666820 4.017905 5.626197 6.474378 5.951209 5.328280 7.294750 6.880633 3.141623 2.570004 3.079581 3.346807 2.319623 1.765813 1.767115 0.000000 2.015487 5.184468 3.719636 7.180401 5.616986 6.261532 6.954391 4.356044 4.602044 6.283538 3.208910 6.279825 5.987709 5.963787 1.089350 2.174129 6.636881 2.844928 6.604008 6.518845 6.355601 5.468567 7.004440 2.794171 3.213996 4.494856 4.778394 3.921234 7.307048 6.411496 6.404938 6.127608 6.756660 0.000000 2.087282 4.809554 2.501910 6.046631 4.967726 5.287719 5.874653 4.014011 4.818099 5.715077 2.570280 5.311439 6.221121 5.283601 1.090675 2.173011 5.697018 3.511727 5.918974 5.300447 5.506694 4.959724 6.230175 4.096301 4.759437 4.148342 5.035242 4.479064 6.619271 6.139716 6.886492 6.335915 6.776090 1.780008 0.000000 3.383991 4.829787 4.051122 7.575926 6.392036 7.345155 8.245388 5.527143 5.897185 6.631376 4.101609 6.998009 7.420643 5.765331 2.116220 1.096390 6.013562 2.176149 8.067082 7.513798 5.246325 4.462649 8.567978 2.787351 3.981178 6.014721 5.669855 5.530994 7.596688 6.894465 7.849428 7.820039 7.968556 2.473098 2.479713 0.000000 2.784511 3.227996 2.745882 6.019333 4.955106 6.140190 7.360949 4.369861 4.900807 5.031673 2.981413 5.557596 6.410557 4.055416 2.147489 1.092552 4.254766 2.164899 7.017705 6.436468 3.570379 2.859920 7.686479 3.468384 4.486002 5.050128 4.573999 4.847912 5.944719 5.399823 6.949989 6.916414 6.767332 3.066220 2.464165 1.760693 0.000000 5.848426 3.274880 4.083703 3.103785 3.814132 5.081335 6.894226 4.870962 5.726082 3.021669 4.726301 3.763342 6.469244 2.173048 6.399837 6.092739 1.078745 6.519551 6.305927 5.591275 2.261269 3.283945 7.264552 7.962856 8.552685 5.670014 5.354166 6.569767 2.847453 3.914834 7.243465 7.086554 5.961061 7.451814 6.354018 6.869508 5.121577 0.000000 3.949932 3.815063 4.827740 7.808809 6.327149 7.976774 9.397874 5.600255 5.451537 6.071788 4.582747 7.274283 6.887599 5.108494 3.481188 2.146798 5.514367 1.096405 8.657354 8.520118 4.579354 3.398701 9.480006 2.130247 3.228729 6.397413 4.804783 5.229211 7.054138 6.030208 7.063872 7.581493 7.349624 3.834237 4.303930 2.494355 2.436798 6.550655 0.000000 2.650376 2.888949 3.896132 6.689855 4.904244 6.649867 8.186239 4.043358 3.715645 4.771806 3.297502 5.990886 5.141248 4.146717 2.825765 2.167045 4.935389 1.093624 7.178862 7.365344 4.434950 3.154932 8.084647 2.139420 2.645222 4.850108 3.105622 3.495816 5.826270 4.605660 5.326591 5.833109 5.659895 3.217038 3.802651 3.074933 2.498401 5.975569 1.760619 0.000000 5.109135 6.116760 4.819242 3.847064 2.985901 2.162938 3.320648 3.080403 3.724247 4.242883 4.321676 2.859801 3.259467 5.484862 6.388723 7.425612 6.420464 7.819484 1.077129 3.244403 7.505066 7.299761 2.240052 8.439626 8.188415 2.377078 4.643265 4.230590 4.417094 4.438071 4.239275 2.610084 3.170435 6.808193 6.359111 8.354071 7.285270 6.521650 8.671248 7.079714 0.000000 5.321873 6.127972 3.566117 2.857370 3.898934 2.143119 2.141232 4.341818 5.856420 4.989454 4.223050 2.760828 6.412806 5.302873 5.843377 6.664358 5.381185 7.744015 3.246950 1.078663 6.280465 6.649969 3.205699 8.728881 9.103348 4.037712 6.409735 6.304584 5.070322 5.909201 7.497020 6.206229 6.286288 6.615295 5.183646 7.274297 6.152670 5.138749 8.381651 7.409516 4.221980 0.000000 5.941571 3.275491 4.614962 5.514403 5.537413 7.014354 8.656582 6.016713 6.639044 4.746705 5.282160 5.838638 7.768655 3.289285 5.959261 5.046429 2.259847 5.369956 8.226691 7.391178 1.079300 2.177479 9.115427 6.863631 7.762647 6.941291 6.007075 7.197602 5.057615 5.342366 8.361086 8.510571 7.544884 6.977253 6.036685 5.546524 4.007339 2.749405 4.988668 5.175053 8.459589 6.828538 0.000000 4.415308 2.080178 4.222971 6.254669 5.196932 7.092619 8.831424 5.072986 5.169689 4.495554 4.299173 6.041757 6.465172 3.203192 4.451628 3.311426 3.305893 2.966218 8.004633 7.724118 2.241856 1.077278 8.988595 4.390526 5.208458 6.078708 4.352199 5.460384 5.272880 4.624773 6.807257 7.300791 6.549824 5.253960 4.997544 3.984117 2.669062 4.338034 2.512466 2.699226 8.023865 7.464597 2.741790 0.000000 6.383428 8.243842 6.010867 5.408182 5.214625 3.246615 2.157755 5.074194 5.966324 6.634015 5.766327 4.622113 5.750714 7.636170 7.306426 8.607823 8.343046 9.336565 2.198023 3.175067 9.341510 9.243048 1.079255 9.810865 9.625862 4.074318 6.975151 6.127113 6.794806 7.022316 6.651933 4.891448 5.877663 7.571314 6.944362 9.319687 8.557375 8.326505 10.271391 8.836270 2.757761 4.194138 10.165224 9.924475 0.000000 4.334282 5.872123 5.944710 9.322742 7.625538 8.896941 9.925345 6.503201 6.225426 7.759066 5.471658 8.555937 7.603570 7.095668 3.530435 2.891878 7.676584 2.207170 9.312926 9.327788 6.908980 5.752303 9.921252 1.090175 2.092401 6.985475 5.893249 5.567426 8.823502 7.641058 7.664851 8.059641 8.350709 3.119054 4.395581 2.705854 3.861904 8.678540 2.529175 3.091147 9.333080 9.328386 7.347359 4.990960 10.522098 0.000000 4.651659 6.526199 6.762748 9.784506 7.733197 9.046155 10.107520 6.436837 5.690736 7.959316 5.898417 8.827250 6.751269 7.703376 4.485918 4.468967 8.618972 3.505147 9.116726 9.687444 8.147290 6.865667 9.774660 2.115516 1.085801 6.775020 5.491994 4.811236 9.039174 7.568025 6.531304 7.122986 7.663812 3.797422 5.485679 4.704823 5.445061 9.631454 4.135404 3.727683 8.903901 9.953292 8.816351 6.249802 10.200768 2.434044 0.000000 3.492236 4.944107 5.532483 8.209575 6.080223 7.622569 8.952173 4.866361 3.970915 6.211291 4.557136 7.265391 5.049035 6.067139 3.835296 3.864045 7.102313 2.778185 7.721483 8.425087 6.805670 5.516305 8.549789 2.113834 1.087203 5.344835 3.670210 3.214837 7.277934 5.749540 4.853197 5.561450 5.896844 3.503705 4.909533 4.510169 4.623248 8.103788 3.554915 2.454467 7.422877 8.730789 7.605782 5.073744 9.058089 3.072355 1.851423 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3118542 0.1672833 0.1415632 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= 5.59D-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= 1316 1316 1316 1316 1316 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1165.29564848048 -1165.36826006970 -0.072611589226 -1165.36827017322 -0.000010103512 -1165.36857645520 -0.000306281987 -1165.36862124936 -0.000044794160 -1165.36862680452 -0.000005555160 -1165.36862713777 -0.000000333247 -1165.36862717561 -0.000000037844 -1165.36862717761 -0.000000002000 -1165.36862717801 -0.000000000393 -1165.36862717821 -0.000000000203 -1165.36862718 11 1.160087062862e+03 -7.437348554048e+03 2.751680192977e+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. PT56346.300S Wed Jan 12 19:25:03 2022 GINC-CIBELES2-330 PAULAPLA 12-Jan-2022 0 Single Point pefurazoate CONF496 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1165.3686272 RMSD=3.714e-09 Dipole=-0.9425189,-1.5472243,2.8025735 Quadrupole=-4.2196646,9.0321655,-4.8125009,-3.9877541,10.730025,15.6483565 PG=C01 [X(C18H23N3O4)] 0 1.0430026172 -1.5787093714 0.8101596434 0 -2.45325699 -0.7500919514 0.2587350935 0 0.4144481632 -0.7223188262 -1.1770798473 0 -0.5782374178 2.6364966572 -2.0813451466 0 -0.3236512575 1.6751932151 -0.017538746 0 1.5402560896 2.5024177504 -1.2227584494 0 3.5476667642 2.6721424466 -2.1505721097 0 0.5099974413 0.7369502684 0.7592027638 0 0.0989425837 0.6323344453 2.2344903628 0 -1.7987449677 1.5971020278 0.1217697452 0 0.6142140823 -0.6040093504 0.0121150992 0 0.126326704 2.2659968561 -1.1561995035 0 0.1774260063 1.9762372473 2.9597380866 0 -2.4282272649 0.3989488721 -0.4981444203 0 1.2943144144 -2.8936030123 0.2184071893 0 0.0096327683 -3.6907352147 0.0587646222 0 -2.9935324326 0.1590613284 -1.7107889122 0 -0.7963997798 -3.8351212472 1.3637684201 0 2.3577305651 3.1190071633 -0.2816356026 0 2.3124816066 2.2721381663 -2.3333025133 0 -3.3936846934 -1.2192038199 -1.7136439503 0 -3.0419201617 -1.7218611532 -0.5022451721 0 3.5829039358 3.2125868885 -0.8750871323 0 -0.0444763754 -4.5576644386 2.4448999699 0 0.3265594306 -4.0223666433 3.6073550469 0 1.5360301689 1.1078671741 0.7485177558 0 -0.8972620304 0.1931107529 2.3233194202 0 0.7861073248 -0.073395166 2.7028946028 0 -2.2110854449 2.4917898517 -0.3383444192 0 -2.0383112705 1.6317577027 1.1830035121 0 -0.0985982313 1.8557192811 4.0107218901 0 1.1946900203 2.3785660969 2.9249540588 0 -0.4914187346 2.7229565281 2.5235479226 0 1.9749127389 -3.3618906752 0.92846112 0 1.8030600028 -2.7563362472 -0.7365315093 0 0.294656934 -4.6797196008 -0.3190490114 0 -0.6162586885 -3.2232557735 -0.7050371893 0 -3.0990778523 0.8769667461 -2.509013855 0 -1.7134587358 -4.3894763711 1.1318256758 0 -1.1010928977 -2.8458493609 1.7166370302 0 1.9819969672 3.4415753304 0.6749107127 0 1.9075313452 1.7964713074 -3.2126599433 0 -3.8799169767 -1.7592256269 -2.5116678797 0 -3.1451424474 -2.6890725495 -0.0392395966 0 4.4840913541 3.6439413912 -0.4669377721 0 0.2232080461 -5.5918473856 2.2274311666 0 0.8771336579 -4.5934357853 4.3487809874 0 0.0893049701 -2.9914389004 3.8581704297