Gaussian 16 GINC-BELVIS4 PAULAPLA Optimization pefurazoate CONF364 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-3048830/Gau-15868.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-3048830/" chk=/home/paulapla/almacen/ADAMA/censo_results/pefurazoate/octanol/CONF364/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 CONF364 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 1.3184 1.4349 1.3519 1.3477 1.2044 1.2117 1.4598 1.4654 1.3446 1.4199 1.3753 1.3639 1.2985 1.3701 1.5272 1.5262 1.0952 1.5199 1.091 1.0905 1.4854 1.0906 1.0851 1.0903 1.092 1.0907 1.3548 1.5124 1.091 1.0903 1.5201 1.0925 1.0938 1.4271 1.0788 1.4962 1.0959 1.096 1.3585 1.0768 1.0794 1.3526 1.078 1.0784 1.0785 1.3285 1.0865 1.0829 1.0832 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 11 14 8 8 10 12 12 19 20 5 5 5 9 9 11 8 8 8 13 13 27 5 5 5 14 14 29 1 1 3 4 4 5 9 9 9 31 31 32 2 2 10 1 1 1 16 16 34 15 15 15 18 18 36 14 14 21 16 16 16 24 24 39 6 6 23 6 6 7 17 17 22 2 2 21 7 7 19 18 18 25 24 24 47 1 2 5 5 5 6 6 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 15 22 10 12 12 19 20 20 23 9 11 26 11 26 26 13 27 28 27 28 28 14 29 30 29 30 30 3 8 8 5 6 6 31 32 33 32 33 33 10 17 17 16 34 35 34 35 35 18 36 37 36 37 37 21 38 38 24 39 40 39 40 40 23 41 41 7 42 42 22 43 43 21 44 44 19 45 45 25 46 46 47 48 48 120.5281 107.6816 117.4761 116.1912 124.4641 124.2024 128.2482 106.9151 105.8759 112.9405 112.2726 106.2942 112.338 107.222 105.1306 112.6109 110.4917 107.7274 110.1605 109.121 106.5046 113.8234 107.4723 110.5936 110.7624 108.3321 105.5476 125.2308 111.6893 122.9534 124.2486 119.2221 116.5293 110.1937 111.8206 112.3949 107.2482 107.0014 107.9283 118.0936 109.7667 132.1381 110.0198 106.243 110.7549 110.4459 111.2513 107.9885 113.4857 109.1994 106.8793 110.5298 109.9094 106.5457 106.3436 126.3383 127.3174 115.3036 109.7012 110.3706 108.3725 107.6741 104.88 105.2592 122.5161 132.2079 111.4511 122.5182 126.0013 105.9288 127.5696 126.5015 110.2782 116.8955 132.8237 110.4758 121.8505 127.6737 126.8241 114.8589 118.3147 120.8833 123.0553 116.0614 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5.9984 -178.0036 -120.89 119.5458 2.5197 179.2869 -0.3183 0.3429 179.838 118.3304 -113.4019 1.0286 -76.5178 51.7499 166.1805 79.0686 -43.9724 -158.7097 -84.7369 152.2222 37.4848 -2.922 177.0658 161.0711 -18.9411 -46.2242 133.7873 123.4234 -56.565 172.999 -8.3246 1.4815 -179.8421 -172.1173 6.0207 -1.054 177.084 0.1578 -177.9015 0.8265 -179.1313 -56.3197 67.3371 -176.695 175.4467 -60.8965 55.0713 60.4345 -175.9088 -59.9409 33.7718 -150.1239 162.3562 -21.5395 -81.3678 94.7366 -176.9467 -57.7652 63.81 59.2129 178.3944 -60.0303 -57.3764 61.8052 -176.6196 -83.3756 96.1233 37.8493 -142.6518 153.1644 -27.3367 0.1741 -179.5386 -179.3562 0.9311 65.7225 -58.0708 -172.9552 -177.3056 58.9011 -55.9833 -57.3967 178.81 63.9256 -179.2513 58.0915 -56.9906 -56.1862 -178.8434 66.0745 61.1397 -61.5175 -176.5996 0.0342 -179.8866 179.7432 -0.1775 3.9294 -176.6326 127.2923 -53.2697 -119.7643 59.6737 -1.4443 178.5104 -179.9374 0.0173 -0.232 -179.618 179.6899 0.3039 179.5809 -0.4287 0.1601 -179.8495 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2374.8765962445 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= 1.60D-06 NBF= 688 NBsUse= 688 1.00D-06 EigRej= -1.00D+00 NBFU= 688 Berny optimization. local minimum Step number 29 out of a maximum of 258 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00077 0.00214 0.00295 0.00367 0.00426 0.00558 0.00661 0.00804 0.00842 0.01124 0.01254 0.01742 0.01756 0.01837 0.02055 0.02229 0.02276 0.02317 0.02441 0.02483 0.02511 0.02565 0.02634 0.02869 0.03035 0.03037 0.03194 0.03592 0.03663 0.03825 0.04086 0.04346 0.04701 0.04933 0.04963 0.05285 0.05428 0.05461 0.05537 0.05643 0.05672 0.05786 0.06183 0.06419 0.06805 0.08267 0.08471 0.08808 0.10041 0.10197 0.11578 0.12142 0.12275 0.13342 0.13591 0.13944 0.15013 0.15752 0.15928 0.15994 0.16000 0.16001 0.16002 0.16003 0.16008 0.16018 0.16048 0.16064 0.19182 0.20485 0.21622 0.21964 0.22180 0.22189 0.22626 0.22906 0.23316 0.23489 0.23912 0.24273 0.24719 0.24892 0.25424 0.25617 0.26491 0.27722 0.28805 0.30097 0.30438 0.30745 0.31649 0.32531 0.32859 0.33807 0.34126 0.34180 0.34238 0.34462 0.34600 0.34673 0.34700 0.34738 0.34755 0.34762 0.34818 0.35023 0.35126 0.35226 0.35286 0.35585 0.35710 0.35940 0.36083 0.36148 0.36224 0.36243 0.36340 0.36386 0.37057 0.38742 0.39876 0.42238 0.44443 0.46681 0.47158 0.47895 0.48770 0.51041 0.52995 0.54250 0.56110 0.60188 0.61615 0.64145 0.65244 0.99746 1.01858 1.13787 -6.49595481e-10 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 2.51522 2.76053 2.59569 2.58428 2.29248 2.31078 2.78859 2.80489 2.54948 2.71912 2.61903 2.59540 2.47963 2.61579 2.89896 2.89917 2.06676 2.88869 2.06440 2.06349 2.81168 2.06084 2.04925 2.06614 2.06910 2.06669 2.57042 2.86806 2.06135 2.05912 2.88875 2.06673 2.07072 2.71236 2.03990 2.84062 2.07536 2.07479 2.58078 2.03579 2.03889 2.56637 2.03938 2.03641 2.03920 2.51964 2.05885 2.05156 2.05112 2.09058 1.87080 2.04471 2.04255 2.17730 2.16285 2.24324 1.86751 1.84688 1.96291 1.96861 1.84848 1.96650 1.88968 1.81562 1.96139 1.90516 1.87585 1.93119 1.92018 1.86686 1.97847 1.86674 1.91936 1.92786 1.89687 1.87166 2.18438 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2.81168 2.06084 2.04924 2.06614 2.06910 2.06669 2.57042 2.86806 2.06135 2.05912 2.88875 2.06673 2.07072 2.71237 2.03990 2.84062 2.07536 2.07480 2.58078 2.03579 2.03889 2.56636 2.03938 2.03640 2.03920 2.51964 2.05885 2.05156 2.05112 2.09058 1.87080 2.04469 2.04255 2.17733 2.16284 2.24324 1.86751 1.84687 1.96291 1.96859 1.84848 1.96651 1.88969 1.81562 1.96139 1.90516 1.87586 1.93119 1.92018 1.86686 1.97845 1.86674 1.91937 1.92787 1.89686 1.87167 2.18438 1.95322 2.14311 2.17187 2.07862 2.03266 1.92540 1.94289 1.95002 1.88050 1.87683 1.88544 2.04899 1.91440 2.31951 1.90703 1.83459 1.90680 1.94572 1.95781 1.90759 1.97010 1.90022 1.87155 1.92518 1.92390 1.86942 1.86096 2.19460 2.22762 2.02223 1.91172 1.91027 1.89283 1.88369 1.83359 1.84026 2.12153 2.32132 1.94289 2.12955 2.21060 1.85568 2.22468 2.20283 1.92294 2.02783 2.33241 1.92692 2.12375 2.23251 2.21652 1.99989 2.06675 2.11117 2.14042 2.03159 0.04436 3.11187 -2.04101 2.15214 0.10683 3.11604 -0.00306 0.00461 -3.13248 2.03612 -1.99958 -0.02471 -1.30161 0.94588 2.92075 1.38188 -0.74717 -2.77407 -1.54683 2.60730 0.58041 -0.04532 3.10483 2.88363 -0.24941 -0.90376 2.22976 2.06970 -1.07996 3.02809 -0.12545 0.02382 -3.12971 -3.01413 0.11056 -0.01826 3.10643 0.00466 -3.11906 0.01111 -3.12948 -1.03757 1.11172 3.13057 2.99704 -1.13685 0.88200 0.99879 -3.13511 -1.11626 0.54955 -2.66409 2.79518 -0.41846 -1.44531 1.62424 -3.12759 -1.04083 1.06882 1.02096 3.10773 -1.06581 -1.03814 1.04862 -3.12492 -1.43615 1.67654 0.65845 -2.51206 2.70728 -0.46322 0.00046 3.13878 -3.11387 0.02444 1.12287 -1.02111 -3.03814 -3.14018 0.99902 -1.01801 -0.99432 -3.13830 1.12785 -3.13651 0.99923 -1.00238 -1.00650 3.12924 1.12763 1.05437 -1.09308 -3.09469 0.00231 3.14078 -3.13592 0.00254 0.04178 -3.10912 2.19912 -0.95178 -2.10636 1.02592 -0.02186 3.11865 3.13365 -0.00902 -0.00428 3.13174 3.14039 -0.00678 3.13522 -0.00603 0.00326 -3.13799 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000006 0.000001 0.000924 0.000215 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.366361e-10 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 1.331 1.4608 1.3736 1.3675 1.2131 1.2228 1.4757 1.4843 1.3491 1.4389 1.3859 1.3734 1.3122 1.3842 1.5341 1.5342 1.0937 1.5286 1.0924 1.092 1.4879 1.0905 1.0844 1.0934 1.0949 1.0936 1.3602 1.5177 1.0908 1.0896 1.5287 1.0937 1.0958 1.4353 1.0795 1.5032 1.0982 1.0979 1.3657 1.0773 1.0789 1.3581 1.0792 1.0776 1.0791 1.3333 1.0895 1.0856 1.0854 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 11 14 8 8 10 12 12 19 20 5 5 5 9 9 11 8 8 8 13 13 27 5 5 5 14 14 29 1 1 3 4 4 5 9 9 9 31 31 32 2 2 10 1 1 1 16 16 34 15 15 15 18 18 36 14 14 21 16 16 16 24 24 39 6 6 23 6 6 7 17 17 22 2 2 21 7 7 19 18 18 25 24 24 47 1 2 5 5 5 6 6 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 15 22 10 12 12 19 20 20 23 9 11 26 11 26 26 13 27 28 27 28 28 14 29 30 29 30 30 3 8 8 5 6 6 31 32 33 32 33 33 10 17 17 16 34 35 34 35 35 18 36 37 36 37 37 21 38 38 24 39 40 39 40 40 23 41 41 7 42 42 22 43 43 21 44 44 19 45 45 25 46 46 47 48 48 119.7812 107.189 117.1532 117.0297 124.7503 123.9221 128.5281 107.0005 105.8182 112.4665 112.7929 105.9102 112.6724 108.2707 104.0273 112.3792 109.1577 107.4785 110.649 110.0182 106.9634 113.3578 106.9561 109.9713 110.4581 108.6825 107.2384 125.1556 111.9122 122.7904 124.4394 119.0966 116.4622 110.3176 111.3195 111.7278 107.7449 107.5342 108.0278 117.3983 109.6866 132.8986 109.2647 105.114 109.2515 111.4814 112.174 109.2971 112.8787 108.8747 107.2317 110.3044 110.2316 107.1098 106.6251 125.7411 127.6335 115.8654 109.5335 109.4506 108.4512 107.9276 105.0568 105.439 121.5548 133.0016 111.3191 122.0142 126.6586 106.3223 127.4647 126.2127 110.1764 116.1863 133.6366 110.4044 121.682 127.9136 126.997 114.5852 118.4158 120.9614 122.6369 116.4017 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 15 15 11 11 11 22 22 14 14 10 10 10 12 12 12 8 8 8 12 12 12 8 8 10 10 19 19 20 20 12 12 20 20 12 12 19 19 23 23 20 20 5 5 5 11 11 11 26 26 26 5 5 9 9 26 26 8 8 8 27 27 27 28 28 28 5 5 29 29 30 30 2 2 10 10 1 1 1 34 34 34 35 35 35 15 15 15 36 36 36 37 37 37 14 14 38 38 16 16 39 39 40 40 6 6 41 41 17 17 43 43 18 18 46 1 1 1 1 1 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 19 19 19 19 21 21 21 21 24 24 24 11 11 15 15 15 14 14 22 22 8 8 8 8 8 8 10 10 10 10 10 10 12 12 12 12 12 12 12 12 19 19 19 19 20 20 20 20 20 20 23 23 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 17 17 17 17 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 21 21 21 21 24 24 24 24 24 24 23 23 23 23 22 22 22 22 25 25 25 3 8 16 34 35 10 17 21 44 9 11 26 9 11 26 14 29 30 14 29 30 4 6 4 6 4 5 4 5 23 41 23 41 7 42 7 42 6 42 19 45 13 27 28 13 27 28 13 27 28 1 3 1 3 1 3 31 32 33 31 32 33 31 32 33 2 17 2 17 2 17 21 38 21 38 18 36 37 18 36 37 18 36 37 24 39 40 24 39 40 24 39 40 22 43 22 43 25 46 25 46 25 46 7 45 7 45 2 44 2 44 47 48 47 2.5409 178.2973 -116.9484 123.3017 6.114 178.5369 -0.1739 0.2641 -179.4786 116.6637 -114.5644 -1.4125 -74.5749 54.197 167.3488 79.1847 -42.8005 -158.9324 -88.6171 149.3977 33.2657 -2.5974 177.8946 165.2181 -14.2899 -51.7839 127.7518 118.5819 -61.8825 173.4979 -7.1881 1.3668 -179.3192 -172.6977 6.3357 -1.0477 177.9857 0.268 -178.7103 0.6369 -179.3068 -59.4495 63.696 179.3675 171.7158 -65.1387 50.5328 57.225 -179.6295 -63.958 31.4824 -152.6446 160.1475 -23.9795 -82.8151 93.0579 -179.2043 -59.6415 61.2323 58.4904 178.0532 -61.073 -59.4879 60.075 -179.0512 -82.2908 96.0521 37.7203 -143.9368 155.1097 -26.5474 0.0246 179.838 -178.4129 1.4005 64.3352 -58.5056 -174.073 -179.9197 57.2394 -58.328 -56.971 -179.8119 64.6207 -179.7089 57.2515 -57.4324 -57.6685 179.2919 64.608 60.4105 -62.6291 -177.3131 0.1344 179.9541 -179.6744 0.1454 2.3912 -178.1423 125.9974 -54.5361 -120.6884 58.778 -1.254 178.6853 179.5453 -0.5153 -0.2464 179.4346 179.9309 -0.3881 179.635 -0.3449 0.1867 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0592615110 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 3.129366 0.000000 2.240723 4.696307 0.000000 2.857292 4.969345 3.342573 0.000000 2.676254 3.196225 3.562601 2.260518 0.000000 4.005470 4.759037 5.226592 2.272558 2.351501 0.000000 6.140780 6.282957 7.405895 4.346807 4.262819 2.200431 0.000000 2.356839 3.363351 2.404126 2.689153 1.459760 3.678878 5.670185 0.000000 3.677260 4.775877 2.826379 3.155222 2.490165 4.361677 6.172030 1.527150 0.000000 3.426231 2.434187 4.687324 3.592728 1.465394 2.838156 4.230206 2.500434 3.586427 0.000000 1.318379 3.661247 1.204440 2.679674 2.479722 4.230633 6.402630 1.526209 2.536374 3.537099 0.000000 2.901798 4.192338 3.834438 1.211734 1.344552 1.419944 3.572241 2.381446 3.107507 2.486996 2.875082 0.000000 4.881046 5.193734 4.312411 4.121036 2.978056 4.676219 6.068420 2.535171 1.519902 3.638050 3.892932 3.743088 0.000000 3.153917 1.351859 4.910421 4.245458 2.472307 3.565762 4.949388 3.218357 4.604128 1.485422 3.734219 3.284317 4.915300 0.000000 1.434864 4.102003 2.756027 3.711856 4.059104 4.996929 7.083689 3.723037 4.902149 4.769473 2.391396 4.028929 6.217486 4.255383 0.000000 2.414978 3.901086 3.815736 5.068700 4.948700 6.005196 7.970531 4.617860 5.929443 5.288923 3.441297 5.159253 7.136514 4.395515 1.512422 0.000000 3.715175 2.214023 5.777495 4.779654 3.465785 3.791199 4.880023 4.363148 5.782289 2.596628 4.610916 3.876638 6.158259 1.354827 4.485983 4.451601 0.000000 3.004154 3.876739 3.775069 5.834524 5.345752 6.870242 8.883810 4.684737 5.886784 5.601617 3.606544 5.864054 7.039372 4.759310 2.535885 1.520140 5.103593 0.000000 4.491953 5.443288 5.946912 2.915742 3.526827 1.375262 2.241644 4.774454 5.561743 3.909385 4.995894 2.470424 6.015905 4.239311 5.157066 6.118015 4.031242 7.220226 0.000000 5.202139 5.397272 6.300720 3.416095 3.063010 1.363944 1.298516 4.442808 4.896256 3.166905 5.302610 2.504899 4.786199 4.127839 6.293075 7.230252 4.379978 8.002173 2.200732 0.000000 4.012648 2.215743 6.098499 5.755378 4.500678 5.108182 6.279461 5.071543 6.570373 3.699256 5.042475 5.006270 7.069122 2.227202 4.470652 3.955432 1.427132 4.472415 5.252923 5.792799 0.000000 3.664762 1.347723 5.468366 5.804770 4.321857 5.530938 6.951804 4.531850 6.003038 3.575758 4.503090 5.107473 6.521755 2.179591 4.227280 3.594752 2.219418 3.659435 5.938998 6.242401 1.352615 0.000000 5.775669 6.296439 7.222539 4.106200 4.469878 2.172654 1.370081 5.831512 6.512943 4.585488 6.244922 3.543765 6.713376 4.991624 6.482764 7.362849 4.667956 8.453537 1.358540 2.129933 5.959609 6.772042 0.000000 4.370778 4.433514 5.230355 7.225619 6.537626 8.037013 9.929861 5.957070 7.192232 6.539084 5.030797 7.141866 8.225851 5.489174 3.890570 2.548247 5.669492 1.496170 8.331176 9.107466 4.703140 3.846402 9.492380 0.000000 5.061688 4.867025 6.272382 7.852346 7.195693 8.422280 10.168388 6.839850 8.182814 7.053196 5.942998 7.707216 9.179612 5.818127 4.461966 2.959710 5.694127 2.527110 8.541419 9.483689 4.524202 3.945479 9.628848 1.328544 0.000000 2.741622 2.768472 2.898770 3.730176 2.056072 4.402437 6.260746 1.095185 2.126498 2.455874 2.097933 3.255093 2.747261 2.974573 4.080806 4.645027 4.252944 4.427934 5.505766 5.040154 4.779692 4.010958 6.496022 5.528697 6.447184 0.000000 3.900631 5.511388 2.935284 2.653268 2.816667 4.164800 5.964394 2.165401 1.090990 4.133753 2.798152 2.939134 2.154846 5.175773 4.985305 6.209651 6.218952 6.359805 5.267363 4.754526 7.092213 6.671694 6.227108 7.754628 8.709379 3.042876 0.000000 3.986983 5.165165 2.589980 3.959378 3.401543 5.381945 7.250180 2.129717 1.090550 4.409073 2.709749 4.063149 2.141330 5.253113 5.059411 5.997872 6.463689 5.723887 6.528088 5.976997 7.076382 6.343051 7.541883 7.002484 8.108602 2.419146 1.748019 0.000000 4.035798 2.614344 4.932305 4.327001 2.072773 3.760804 4.989821 2.627373 3.458773 1.090575 3.892829 3.297427 3.188759 2.131752 5.425458 5.859662 3.378173 5.906496 4.928962 3.876901 4.284834 3.890063 5.526085 6.770343 7.388241 2.236717 4.215767 4.169568 0.000000 4.278539 3.277691 5.597481 3.904859 2.107925 2.492727 3.361853 3.393180 4.276590 1.085079 4.449019 2.697202 4.103343 2.097088 5.557851 6.117139 2.777724 6.568427 3.523806 2.414625 4.084807 4.251584 3.903243 7.473301 7.879441 3.479832 4.676828 5.208857 1.732376 0.000000 5.778633 6.258882 4.887911 4.806264 3.994090 5.497773 6.768866 3.476093 2.154777 4.711734 4.683293 4.594464 1.090340 6.005213 7.048592 8.029563 7.240926 7.883458 6.818598 5.525528 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6.573382 4.977300 6.537289 7.071863 3.911950 2.824374 7.633213 6.641990 6.056332 4.955742 6.167740 4.339499 5.984220 0.000000 3.356825 4.654300 3.392313 6.114883 5.713810 7.401269 9.514395 4.807766 5.807902 6.187125 3.600813 6.259012 7.020075 5.547311 2.764153 2.159994 6.020946 1.098233 7.780567 8.577974 5.489866 4.619151 9.073619 2.123835 3.250005 4.588840 6.269067 5.452782 6.400263 7.192418 7.782534 6.893296 7.568500 3.768966 2.573799 3.069818 2.514879 6.885440 0.000000 2.634371 2.951057 3.291477 5.465055 4.496684 6.338723 8.344115 3.746695 4.969785 4.681975 2.963482 5.286169 5.956852 3.967431 2.764133 2.158711 4.571552 1.097934 6.851317 7.385023 4.096979 3.063819 8.049557 2.116854 3.216969 3.287124 5.608801 4.825395 4.827940 5.705229 6.851765 5.704719 6.389810 3.769128 3.094775 2.526505 3.069676 5.530061 1.742999 0.000000 4.087146 5.457313 5.737478 2.941853 3.813846 2.155002 3.319652 4.895125 5.815140 4.321368 4.810722 2.769605 6.541327 4.386973 4.587933 5.523788 4.069095 6.693848 1.077293 3.241517 5.090982 5.796401 2.243324 7.815270 8.026682 5.619774 5.462243 6.656154 5.383596 4.137850 7.341807 7.125904 6.016615 3.881381 5.305707 5.138122 6.051406 3.536298 7.230061 6.480860 0.000000 5.613019 5.559280 6.483039 3.776020 3.113162 2.149774 2.139253 4.381055 4.578023 3.140139 5.506346 2.851701 4.207686 4.373373 6.904936 7.793499 4.900684 8.289139 3.246917 1.078935 6.303282 6.577457 3.205247 9.384441 9.937310 4.890162 4.449449 5.667860 3.566795 2.380019 4.826393 4.762200 3.184500 6.806535 7.471664 7.440831 8.714215 4.572005 8.799200 7.535649 4.221001 0.000000 4.836481 3.275494 6.951508 6.665509 5.504738 5.910566 6.928299 6.089492 7.604116 4.743175 5.946637 5.934463 8.124901 3.289428 5.064998 4.335937 2.260358 4.895450 5.774489 6.633052 1.079192 2.177317 6.413783 4.892285 4.470234 5.795411 8.062550 8.102321 5.356420 5.041821 9.214543 7.934354 7.888187 5.093357 6.117636 3.259053 4.886151 2.750899 5.976435 4.765917 5.518185 7.142959 0.000000 4.209671 2.081369 5.706036 6.684851 5.146619 6.582814 8.084396 5.087216 6.506790 4.500393 4.924851 6.042296 7.036277 3.202019 4.563444 3.599147 3.306004 3.222253 6.946447 7.363496 2.241748 1.077619 7.840282 2.991392 3.133573 4.413552 7.234499 6.695598 4.652742 5.268726 8.078958 6.592634 7.139605 5.164002 5.355459 2.970523 4.389761 4.338897 4.257307 2.804228 6.738952 7.559419 2.740790 0.000000 6.623401 7.115636 8.246542 5.080155 5.524313 3.245388 2.156268 6.899181 7.630641 5.557148 7.238927 4.595780 7.897600 5.800837 7.278787 8.056777 5.282742 9.166691 2.200151 3.175745 6.488235 7.445390 1.079096 10.145109 10.229543 7.525137 7.272609 8.632968 6.520660 4.835822 8.616157 8.473536 7.064706 6.601169 8.046272 7.477240 8.606712 4.333988 9.815502 8.842507 2.764236 4.192743 6.780277 8.494179 0.000000 5.044107 4.715577 5.479019 7.940853 6.938373 8.733865 10.642525 6.181342 7.294251 6.898018 5.408030 7.762227 8.176710 5.952583 4.728809 3.532665 6.312743 2.193015 9.136233 9.751887 5.356253 4.271846 10.291705 1.089497 2.085027 5.564689 7.998873 6.975156 6.920268 7.889004 9.017640 7.741558 8.685868 5.641992 4.904980 3.841665 3.841194 7.316955 2.485532 2.502850 8.691463 9.905312 5.671336 3.403523 10.997974 0.000000 6.138362 5.526168 7.206778 9.034900 8.108111 9.462488 11.146747 7.715903 9.043232 7.856384 6.917531 8.772462 9.914885 6.588129 5.578611 4.074624 6.448418 3.516146 9.560905 10.489202 5.160746 4.516505 10.606499 2.108503 1.085640 7.180167 9.663100 8.920791 8.080872 8.681922 10.859846 9.525315 10.231373 6.166891 6.022717 3.944080 4.000170 7.320627 4.134848 4.106089 9.014595 10.823880 4.995068 3.631771 11.120349 2.410466 0.000000 4.908111 4.867242 6.316990 7.686604 7.047838 8.096638 9.778055 6.834251 8.244965 6.932641 5.914753 7.492236 9.234886 5.652549 4.185193 2.690110 5.335422 2.837798 8.031041 9.208573 4.160388 3.843006 9.099510 2.125299 1.085407 6.518806 8.707911 8.263882 7.380179 7.685396 10.209819 9.027347 9.441785 4.567554 4.785285 2.402085 2.505332 6.079958 3.624953 3.576588 7.388596 9.674963 3.948458 3.331015 9.553912 3.073291 1.845173 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3224425 0.1663782 0.1413405 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 708 708 708 708 708 MxSgAt= 48 MxSgA2= 48. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2358.9237193412 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 -0.0600290407 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 2271.1547227734 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 -0.0525384821 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 2334.5120229013 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 -0.0561852741 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2351.3098452714 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 -0.0587559254 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2356.0896551425 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 -0.0589905822 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2356.4126207475 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 -0.0590930534 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 2360.0747502984 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 -0.0595133132 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2355.1555057465 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 -0.0589719032 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2357.0561172759 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 -0.0591919360 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2357.1597681551 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 -0.0591679970 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2357.7763449083 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 -0.0592261909 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 2358.3312475214 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 -0.0592815533 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 2358.6411104297 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 -0.0593093448 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 2358.8975334286 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 -0.0593331595 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 2359.1566876741 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 -0.0593572658 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 2359.3540544789 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 -0.0593722857 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 2359.5774575361 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 -0.0593819026 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 2359.7934206556 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 -0.0593923095 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 2359.8188931169 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 -0.0593899200 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 2359.7141406273 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 -0.0593802499 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 2359.9872483867 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 -0.0593914974 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 2359.7424292992 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 -0.0593801413 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 2359.6871942667 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 -0.0593729917 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 2359.9332115561 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 -0.0593883034 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 2359.7178988091 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 -0.0593774475 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 2359.6655657720 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 -0.0593703513 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 2359.9128544461 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 -0.0593865720 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 2359.6723561531 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 -0.0593714729 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= 1.73D-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= 709 709 709 709 709 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1164.59884228397 -1164.82065252917 -0.221810245204 -1165.19989112341 -0.379238594238 -1165.26765782112 -0.067766697714 -1165.28416159553 -0.016503774405 -1165.28490313463 -0.000741539105 -1165.28497899630 -0.000075861664 -1165.28498642189 -0.000007425588 -1165.28498685350 -0.000000431616 -1165.28498695937 -0.000000105872 -1165.28498696271 -0.000000003337 -1165.28498696323 -0.000000000516 -1165.28498696356 -0.000000000335 -1165.28498696358 -0.000000000014 -1165.28498696365 -0.000000000077 -1165.28498696 15 1.161112950896e+03 -7.466321078127e+03 2.765104000945e+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. -1.46671304e+00 -8.83461928e-01 1.44631753e+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 0.005764280 0.001803093 0.008911878 -0.017886057 0.000774859 -0.003834309 -0.008131510 -0.005749524 -0.012011839 0.000444427 -0.005313142 -0.018197067 0.000257034 0.001705670 -0.001160639 -0.001786677 -0.001192596 0.000381127 0.008116444 0.012412699 0.005709692 -0.007598111 -0.001711827 0.000904744 -0.002460671 0.001269382 -0.003305968 -0.000720540 0.005142447 0.009154387 -0.002481742 0.005899136 0.004379514 -0.001126667 0.003203283 0.007971546 -0.001433935 0.003956772 0.001302296 0.005173679 0.012474563 -0.003534296 0.005348843 -0.010278824 -0.006145926 0.002784300 -0.000691621 0.000947699 0.008445693 0.001897592 0.000739925 -0.002224907 0.000369790 -0.000394118 0.006141063 -0.008204958 -0.002728713 -0.014206394 0.008147660 0.001778799 0.005993132 -0.003031821 0.002648375 -0.000955613 -0.015016172 0.007474001 0.012826870 -0.003140258 -0.000644041 -0.002615414 0.000070359 -0.000224207 0.002887886 -0.002602591 0.002875618 0.001405702 -0.001177591 -0.000353618 0.002119516 -0.000823710 -0.000323227 -0.000281896 -0.001898963 -0.000438912 -0.001127597 -0.001450802 -0.000275371 0.000842113 -0.000953387 -0.000811741 -0.001278368 0.001149481 -0.001582902 -0.000789424 -0.000958984 0.001837627 0.002058649 0.000253762 0.000742529 0.000751698 0.001840259 0.000315056 -0.001842028 0.001915742 0.000103301 0.000002599 0.001198632 0.000488006 0.000477749 -0.001400570 -0.000484944 0.000056799 0.000726189 -0.000636648 -0.000604747 -0.000200447 -0.001579742 0.000192922 0.002337832 -0.000061136 -0.001334880 -0.000302522 -0.000498644 -0.000466250 -0.001122572 -0.000265606 0.000377009 -0.000672298 0.000310378 -0.000493910 0.000533752 -0.000801003 0.000677144 -0.000004303 0.000080035 -0.002012041 -0.000330433 0.000324221 -0.000548330 -0.001377590 0.001419765 0.001262156 0.000524549 -0.000505902 0.018197067 0.004651822 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1165.28882434505 -1165.28889946789 -0.000075122835 -1165.28889839282 0.000001075062 -1165.28890070924 -0.000002316420 -1165.28890072369 -0.000000014449 -1165.28890073135 -0.000000007657 -1165.28890073217 -0.000000000816 -1165.28890073223 -0.000000000061 -1165.28890073212 0.000000000104 -1165.28890073211 0.000000000013 -1165.28890073 10 1.160436563666e+03 -7.435466904668e+03 2.750126372532e+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) PT373204.700S Wed Jan 12 13:53:06 2022 -1.63704061e+00 -9.54120186e-01 1.40758941e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1165.2889007 2.422E-9 3.956E-6 6.2992582,0.8305046,-7.1297628,-17.6646694,-3.7622558,-0.8613798 C01 [X(C18H23N3O4)] -0.6400957 -1.1475956 1.9608308 0.000003515 -0.000002866 0.000004754 -0.000004673 0.000006600 -0.000002849 0.000005144 -0.000000328 -0.000001257 0.000005224 -0.000002599 -0.000006130 0.000002782 -0.000000866 -0.000001390 0.000001021 -0.000000201 -0.000002837 0.000004160 0.000000287 0.000004425 0.000001364 0.000000387 -0.000002698 0.000004943 -0.000000232 -0.000005296 -0.000002318 0.000000273 -0.000001699 -0.000000694 0.000002327 -0.000007539 0.000006460 -0.000004154 0.000009163 0.000005833 0.000001045 -0.000007548 -0.000004841 0.000000622 -0.000001200 0.000001547 -0.000003030 0.000002738 -0.000003701 0.000001618 0.000003042 -0.000002807 0.000001674 0.000002534 -0.000001966 0.000000635 -0.000000515 0.000004408 -0.000005766 0.000005921 0.000003012 -0.000002574 0.000003393 -0.000006287 0.000000358 0.000002602 -0.000004822 -0.000002260 0.000003254 0.000003688 -0.000004395 0.000003845 -0.000005022 0.000001563 -0.000000157 -0.000008091 0.000002591 0.000002382 0.000001442 0.000001615 -0.000004404 0.000007943 -0.000000591 -0.000004802 0.000005331 0.000001521 -0.000007567 -0.000001202 0.000003225 -0.000003202 -0.000000407 0.000000313 -0.000000659 0.000005672 0.000001621 -0.000009466 0.000002982 0.000002811 -0.000007770 0.000004706 0.000001662 -0.000006571 0.000002242 -0.000002367 0.000003437 0.000002354 -0.000001486 0.000001200 -0.000002393 -0.000000606 0.000004375 -0.000001682 -0.000001573 0.000004045 -0.000003493 -0.000000754 0.000004873 -0.000001911 0.000000890 -0.000000729 -0.000002376 0.000002219 -0.000001549 0.000003395 -0.000003524 0.000005247 0.000004539 -0.000000287 -0.000001756 -0.000007506 0.000000639 0.000005048 -0.000007272 0.000003382 0.000000083 0.000002969 -0.000004759 0.000007713 -0.000006643 0.000002571 -0.000001941 -0.000009795 0.000002339 0.000002945 -0.000006770 0.000000434 0.000004509 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-BELVIS4 PAULAPLA Optimization pefurazoate CONF364 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 CONF364 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/CONF364/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 1.331 1.4608 1.3736 1.3675 1.2131 1.2228 1.4757 1.4843 1.3491 1.4389 1.3859 1.3734 1.3122 1.3842 1.5341 1.5342 1.0937 1.5286 1.0924 1.092 1.4879 1.0905 1.0844 1.0934 1.0949 1.0936 1.3602 1.5177 1.0908 1.0896 1.5287 1.0937 1.0958 1.4353 1.0795 1.5032 1.0982 1.0979 1.3657 1.0773 1.0789 1.3581 1.0792 1.0776 1.0791 1.3333 1.0895 1.0856 1.0854 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 11 14 8 8 10 12 12 19 20 5 5 5 9 9 11 8 8 8 13 13 27 5 5 5 14 14 29 1 1 3 4 4 5 9 9 9 31 31 32 2 2 10 1 1 1 16 16 34 15 15 15 18 18 36 14 14 21 16 16 16 24 24 39 6 6 23 6 6 7 17 17 22 2 2 21 7 7 19 18 18 25 24 24 47 1 2 5 5 5 6 6 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 15 22 10 12 12 19 20 20 23 9 11 26 11 26 26 13 27 28 27 28 28 14 29 30 29 30 30 3 8 8 5 6 6 31 32 33 32 33 33 10 17 17 16 34 35 34 35 35 18 36 37 36 37 37 21 38 38 24 39 40 39 40 40 23 41 41 7 42 42 22 43 43 21 44 44 19 45 45 25 46 46 47 48 48 119.7812 107.189 117.1532 117.0297 124.7503 123.9221 128.5281 107.0005 105.8182 112.4665 112.7929 105.9102 112.6724 108.2707 104.0273 112.3792 109.1577 107.4785 110.649 110.0182 106.9634 113.3578 106.9561 109.9713 110.4581 108.6825 107.2384 125.1556 111.9122 122.7904 124.4394 119.0966 116.4622 110.3176 111.3195 111.7278 107.7449 107.5342 108.0278 117.3983 109.6866 132.8986 109.2647 105.114 109.2515 111.4814 112.174 109.2971 112.8787 108.8747 107.2317 110.3044 110.2316 107.1098 106.6251 125.7411 127.6335 115.8654 109.5335 109.4506 108.4512 107.9276 105.0568 105.439 121.5548 133.0016 111.3191 122.0142 126.6586 106.3223 127.4647 126.2127 110.1764 116.1863 133.6366 110.4044 121.682 127.9136 126.997 114.5852 118.4158 120.9614 122.6369 116.4017 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 15 15 11 11 11 22 22 14 14 10 10 10 12 12 12 8 8 8 12 12 12 8 8 10 10 19 19 20 20 12 12 20 20 12 12 19 19 23 23 20 20 5 5 5 11 11 11 26 26 26 5 5 9 9 26 26 8 8 8 27 27 27 28 28 28 5 5 29 29 30 30 2 2 10 10 1 1 1 34 34 34 35 35 35 15 15 15 36 36 36 37 37 37 14 14 38 38 16 16 39 39 40 40 6 6 41 41 17 17 43 43 18 18 46 46 1 1 1 1 1 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 19 19 19 19 21 21 21 21 24 24 24 24 11 11 15 15 15 14 14 22 22 8 8 8 8 8 8 10 10 10 10 10 10 12 12 12 12 12 12 12 12 19 19 19 19 20 20 20 20 20 20 23 23 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 17 17 17 17 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 21 21 21 21 24 24 24 24 24 24 23 23 23 23 22 22 22 22 25 25 25 25 3 8 16 34 35 10 17 21 44 9 11 26 9 11 26 14 29 30 14 29 30 4 6 4 6 4 5 4 5 23 41 23 41 7 42 7 42 6 42 19 45 13 27 28 13 27 28 13 27 28 1 3 1 3 1 3 31 32 33 31 32 33 31 32 33 2 17 2 17 2 17 21 38 21 38 18 36 37 18 36 37 18 36 37 24 39 40 24 39 40 24 39 40 22 43 22 43 25 46 25 46 25 46 7 45 7 45 2 44 2 44 47 48 47 48 2.5409 178.2973 -116.9484 123.3017 6.114 178.5369 -0.1739 0.2641 -179.4786 116.6637 -114.5644 -1.4125 -74.5749 54.197 167.3488 79.1847 -42.8005 -158.9324 -88.6171 149.3977 33.2657 -2.5974 177.8946 165.2181 -14.2899 -51.7839 127.7518 118.5819 -61.8825 173.4979 -7.1881 1.3668 -179.3192 -172.6977 6.3357 -1.0477 177.9857 0.268 -178.7103 0.6369 -179.3068 -59.4495 63.696 179.3675 171.7158 -65.1387 50.5328 57.225 -179.6295 -63.958 31.4824 -152.6446 160.1475 -23.9795 -82.8151 93.0579 -179.2043 -59.6415 61.2323 58.4904 178.0532 -61.073 -59.4879 60.075 -179.0512 -82.2908 96.0521 37.7203 -143.9368 155.1097 -26.5474 0.0246 179.838 -178.4129 1.4005 64.3352 -58.5056 -174.073 -179.9197 57.2394 -58.328 -56.971 -179.8119 64.6207 -179.7089 57.2515 -57.4324 -57.6685 179.2919 64.608 60.4105 -62.6291 -177.3131 0.1344 179.9541 -179.6744 0.1454 2.3912 -178.1423 125.9974 -54.5361 -120.6884 58.778 -1.254 178.6853 179.5453 -0.5153 -0.2464 179.4346 179.9309 -0.3881 179.635 -0.3449 0.1867 -179.7933 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00091 0.00197 0.00222 0.00245 0.00272 0.00312 0.00358 0.00535 0.00578 0.00578 0.00909 0.01081 0.01154 0.01203 0.01361 0.01495 0.01961 0.02077 0.02225 0.02473 0.02638 0.02925 0.03110 0.03318 0.03747 0.03758 0.03808 0.03849 0.04027 0.04228 0.04304 0.04468 0.04499 0.04553 0.04721 0.04920 0.05069 0.05269 0.05560 0.05692 0.05782 0.05902 0.06069 0.06284 0.07079 0.07150 0.07191 0.08349 0.08437 0.08878 0.09022 0.09502 0.09958 0.09969 0.10385 0.10606 0.10636 0.10720 0.10847 0.11326 0.11731 0.12111 0.12783 0.13209 0.13358 0.13741 0.14132 0.14309 0.15809 0.15888 0.17940 0.18050 0.19684 0.20339 0.20523 0.21214 0.21644 0.22062 0.22689 0.23244 0.23430 0.23797 0.24057 0.24152 0.24389 0.25122 0.25793 0.27787 0.28309 0.29151 0.30327 0.30483 0.31214 0.31803 0.31888 0.32383 0.32691 0.32796 0.32910 0.33006 0.33304 0.33325 0.33525 0.33734 0.33782 0.34045 0.34101 0.34319 0.34374 0.34564 0.34592 0.34845 0.35149 0.35387 0.35524 0.36313 0.36470 0.36914 0.36959 0.37076 0.37227 0.37382 0.37502 0.37573 0.39947 0.42574 0.42890 0.45843 0.46044 0.46494 0.47838 0.54231 0.57195 0.58562 0.61556 0.78443 0.81675 1.01188 Angle between quadratic step and forces= 77.17 degrees. 1 2 0.00010173 0.00000001 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 2.51522 2.76053 2.59569 2.58428 2.29248 2.31078 2.78859 2.80489 2.54948 2.71912 2.61903 2.59540 2.47963 2.61579 2.89896 2.89917 2.06676 2.88869 2.06440 2.06349 2.81168 2.06084 2.04925 2.06614 2.06910 2.06669 2.57042 2.86806 2.06135 2.05912 2.88875 2.06673 2.07072 2.71236 2.03990 2.84062 2.07536 2.07479 2.58078 2.03579 2.03889 2.56637 2.03938 2.03641 2.03920 2.51964 2.05885 2.05156 2.05112 2.09058 1.87080 2.04471 2.04255 2.17730 2.16285 2.24324 1.86751 1.84688 1.96291 1.96861 1.84848 1.96650 1.88968 1.81562 1.96139 1.90516 1.87585 1.93119 1.92018 1.86686 1.97847 1.86674 1.91936 1.92786 1.89687 1.87166 2.18438 1.95324 2.14310 2.17188 2.07863 2.03265 1.92541 1.94289 1.95002 1.88050 1.87683 1.88544 2.04899 1.91439 2.31952 1.90703 1.83459 1.90680 1.94572 1.95781 1.90759 1.97010 1.90022 1.87155 1.92517 1.92390 1.86942 1.86096 2.19460 2.22762 2.02223 1.91172 1.91027 1.89283 1.88369 1.83359 1.84026 2.12153 2.32132 1.94289 2.12955 2.21061 1.85567 2.22468 2.20283 1.92294 2.02783 2.33240 1.92692 2.12375 2.23251 2.21652 1.99989 2.06675 2.11117 2.14042 2.03159 0.04435 3.11187 -2.04113 2.15202 0.10671 3.11606 -0.00304 0.00461 -3.13249 2.03617 -1.99953 -0.02465 -1.30158 0.94592 2.92079 1.38203 -0.74701 -2.77389 -1.54666 2.60748 0.58060 -0.04533 3.10485 2.88360 -0.24941 -0.90380 2.22969 2.06964 -1.08005 3.02811 -0.12546 0.02386 -3.12971 -3.01414 0.11058 -0.01829 3.10644 0.00468 -3.11908 0.01112 -3.12949 -1.03759 1.11170 3.13055 2.99701 -1.13688 0.88196 0.99876 -3.13513 -1.11628 0.54947 -2.66415 2.79510 -0.41852 -1.44540 1.62417 -3.12771 -1.04094 1.06871 1.02085 3.10762 -1.06592 -1.03826 1.04851 -3.12503 -1.43625 1.67643 0.65834 -2.51217 2.70718 -0.46334 0.00043 3.13877 -3.11389 0.02444 1.12286 -1.02112 -3.03815 -3.14019 0.99902 -1.01802 -0.99433 -3.13831 1.12784 -3.13651 0.99923 -1.00238 -1.00650 3.12923 1.12762 1.05436 -1.09308 -3.09470 0.00235 3.14079 -3.13591 0.00254 0.04173 -3.10917 2.19907 -0.95183 -2.10641 1.02587 -0.02189 3.11865 3.13366 -0.00899 -0.00430 3.13172 3.14039 -0.00677 3.13522 -0.00602 0.00326 -3.13798 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 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-0.00002 -0.00000 0.00000 0.00001 0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00002 0.00001 -0.00000 0.00002 -0.00001 -0.00000 0.00000 -0.00002 0.00002 -0.00001 -0.00001 0.00002 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00005 0.00003 -0.00017 -0.00019 -0.00019 -0.00003 -0.00001 0.00000 0.00000 -0.00008 -0.00009 -0.00009 -0.00006 -0.00007 -0.00007 0.00001 -0.00001 -0.00001 -0.00002 -0.00003 -0.00003 0.00002 0.00000 0.00004 0.00003 -0.00003 -0.00002 0.00006 0.00007 0.00006 0.00008 -0.00002 0.00001 -0.00006 -0.00009 0.00002 -0.00002 -0.00001 0.00003 -0.00000 0.00001 0.00002 0.00002 0.00002 0.00005 0.00004 0.00004 0.00003 0.00002 0.00002 0.00016 0.00014 0.00014 0.00012 0.00016 0.00014 0.00014 0.00014 0.00014 0.00015 0.00015 0.00015 0.00015 0.00015 0.00015 0.00004 0.00001 0.00005 0.00002 0.00006 0.00002 0.00001 0.00001 0.00004 0.00004 0.00004 0.00003 0.00003 0.00005 0.00004 0.00004 0.00005 0.00005 0.00005 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00001 0.00012 0.00011 0.00012 0.00012 0.00012 0.00012 0.00001 0.00000 -0.00002 -0.00003 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 0.00002 -0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00002 0.00003 -0.00000 -0.00000 -0.00000 -0.00002 -0.00000 0.00000 0.00001 0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00002 0.00001 -0.00000 0.00002 -0.00001 -0.00000 0.00000 -0.00002 0.00002 -0.00001 -0.00001 0.00002 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00005 0.00003 -0.00017 -0.00019 -0.00019 -0.00003 -0.00001 0.00000 0.00000 -0.00008 -0.00009 -0.00009 -0.00006 -0.00007 -0.00007 0.00001 -0.00001 -0.00001 -0.00002 -0.00003 -0.00003 0.00002 0.00000 0.00004 0.00003 -0.00003 -0.00002 0.00006 0.00007 0.00006 0.00008 -0.00002 0.00001 -0.00006 -0.00009 0.00002 -0.00002 -0.00001 0.00003 -0.00000 0.00001 0.00002 0.00002 0.00002 0.00005 0.00004 0.00004 0.00003 0.00002 0.00002 0.00016 0.00014 0.00014 0.00012 0.00016 0.00014 0.00014 0.00014 0.00014 0.00015 0.00015 0.00015 0.00015 0.00015 0.00015 0.00004 0.00001 0.00005 0.00002 0.00006 0.00002 0.00001 0.00001 0.00004 0.00004 0.00004 0.00003 0.00003 0.00005 0.00004 0.00004 0.00005 0.00005 0.00005 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00001 0.00012 0.00011 0.00012 0.00012 0.00012 0.00012 0.00001 0.00000 -0.00002 -0.00003 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 2.51524 2.76053 2.59568 2.58430 2.29247 2.31079 2.78859 2.80489 2.54948 2.71911 2.61903 2.59540 2.47963 2.61579 2.89895 2.89917 2.06676 2.88869 2.06440 2.06349 2.81168 2.06084 2.04925 2.06614 2.06910 2.06669 2.57043 2.86806 2.06135 2.05912 2.88875 2.06673 2.07072 2.71237 2.03990 2.84061 2.07536 2.07480 2.58078 2.03579 2.03889 2.56637 2.03938 2.03640 2.03920 2.51964 2.05885 2.05156 2.05112 2.09058 1.87080 2.04471 2.04255 2.17732 2.16283 2.24327 1.86751 1.84687 1.96291 1.96859 1.84848 1.96651 1.88969 1.81563 1.96139 1.90516 1.87586 1.93119 1.92018 1.86686 1.97845 1.86674 1.91936 1.92788 1.89686 1.87166 2.18438 1.95321 2.14312 2.17187 2.07862 2.03267 1.92540 1.94289 1.95002 1.88050 1.87683 1.88544 2.04899 1.91440 2.31951 1.90701 1.83460 1.90680 1.94573 1.95780 1.90759 1.97009 1.90023 1.87155 1.92518 1.92390 1.86941 1.86096 2.19460 2.22762 2.02224 1.91172 1.91027 1.89283 1.88370 1.83358 1.84026 2.12153 2.32132 1.94289 2.12955 2.21060 1.85568 2.22468 2.20283 1.92294 2.02783 2.33241 1.92692 2.12375 2.23251 2.21652 1.99989 2.06674 2.11117 2.14042 2.03159 0.04440 3.11191 -2.04131 2.15183 0.10652 3.11602 -0.00304 0.00461 -3.13249 2.03609 -1.99962 -0.02475 -1.30164 0.94584 2.92072 1.38204 -0.74702 -2.77391 -1.54668 2.60745 0.58056 -0.04531 3.10485 2.88364 -0.24938 -0.90383 2.22967 2.06970 -1.07998 3.02817 -0.12537 0.02384 -3.12970 -3.01420 0.11049 -0.01827 3.10642 0.00467 -3.11906 0.01111 -3.12949 -1.03757 1.11172 3.13057 2.99706 -1.13684 0.88201 0.99879 -3.13510 -1.11625 0.54963 -2.66402 2.79524 -0.41840 -1.44523 1.62431 -3.12756 -1.04080 1.06885 1.02100 3.10776 -1.06578 -1.03811 1.04866 -3.12488 -1.43621 1.67643 0.65839 -2.51215 2.70723 -0.46332 0.00044 3.13878 -3.11385 0.02449 1.12290 -1.02108 -3.03812 -3.14014 0.99906 -1.01797 -0.99428 -3.13826 1.12789 -3.13651 0.99922 -1.00238 -1.00650 3.12923 1.12763 1.05436 -1.09309 -3.09469 0.00234 3.14079 -3.13592 0.00253 0.04185 -3.10906 2.19919 -0.95172 -2.10629 1.02599 -0.02187 3.11865 3.13364 -0.00902 -0.00430 3.13173 3.14038 -0.00677 3.13521 -0.00604 0.00325 -3.13800 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000006 0.000001 0.000477 0.000102 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.281408e-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 1.331 1.4608 1.3736 1.3675 1.2131 1.2228 1.4757 1.4843 1.3491 1.4389 1.3859 1.3734 1.3122 1.3842 1.5341 1.5342 1.0937 1.5286 1.0924 1.092 1.4879 1.0905 1.0844 1.0934 1.0949 1.0936 1.3602 1.5177 1.0908 1.0896 1.5287 1.0937 1.0958 1.4353 1.0795 1.5032 1.0982 1.0979 1.3657 1.0773 1.0789 1.3581 1.0792 1.0776 1.0791 1.3333 1.0895 1.0856 1.0854 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 11 14 8 8 10 12 12 19 20 5 5 5 9 9 11 8 8 8 13 13 27 5 5 5 14 14 29 1 1 3 4 4 5 9 9 9 31 31 32 2 2 10 1 1 1 16 16 34 15 15 15 18 18 36 14 14 21 16 16 16 24 24 39 6 6 23 6 6 7 17 17 22 2 2 21 7 7 19 18 18 25 24 24 47 1 2 5 5 5 6 6 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 15 22 10 12 12 19 20 20 23 9 11 26 11 26 26 13 27 28 27 28 28 14 29 30 29 30 30 3 8 8 5 6 6 31 32 33 32 33 33 10 17 17 16 34 35 34 35 35 18 36 37 36 37 37 21 38 38 24 39 40 39 40 40 23 41 41 7 42 42 22 43 43 21 44 44 19 45 45 25 46 46 47 48 48 119.7812 107.189 117.1532 117.0297 124.7503 123.9221 128.5281 107.0005 105.8182 112.4665 112.7929 105.9102 112.6724 108.2707 104.0273 112.3792 109.1577 107.4785 110.649 110.0182 106.9634 113.3578 106.9561 109.9713 110.4581 108.6825 107.2384 125.1556 111.9122 122.7904 124.4394 119.0966 116.4622 110.3176 111.3195 111.7278 107.7449 107.5342 108.0278 117.3983 109.6866 132.8986 109.2647 105.114 109.2515 111.4814 112.174 109.2971 112.8787 108.8747 107.2317 110.3044 110.2316 107.1098 106.6251 125.7411 127.6335 115.8654 109.5335 109.4506 108.4512 107.9276 105.0568 105.439 121.5548 133.0016 111.3191 122.0142 126.6586 106.3223 127.4647 126.2127 110.1764 116.1863 133.6366 110.4044 121.682 127.9136 126.997 114.5852 118.4158 120.9614 122.6369 116.4017 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 15 15 11 11 11 22 22 14 14 10 10 10 12 12 12 8 8 8 12 12 12 8 8 10 10 19 19 20 20 12 12 20 20 12 12 19 19 23 23 20 20 5 5 5 11 11 11 26 26 26 5 5 9 9 26 26 8 8 8 27 27 27 28 28 28 5 5 29 29 30 30 2 2 10 10 1 1 1 34 34 34 35 35 35 15 15 15 36 36 36 37 37 37 14 14 38 38 16 16 39 39 40 40 6 6 41 41 17 17 43 43 18 18 46 1 1 1 1 1 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 19 19 19 19 21 21 21 21 24 24 24 11 11 15 15 15 14 14 22 22 8 8 8 8 8 8 10 10 10 10 10 10 12 12 12 12 12 12 12 12 19 19 19 19 20 20 20 20 20 20 23 23 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 17 17 17 17 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 21 21 21 21 24 24 24 24 24 24 23 23 23 23 22 22 22 22 25 25 25 3 8 16 34 35 10 17 21 44 9 11 26 9 11 26 14 29 30 14 29 30 4 6 4 6 4 5 4 5 23 41 23 41 7 42 7 42 6 42 19 45 13 27 28 13 27 28 13 27 28 1 3 1 3 1 3 31 32 33 31 32 33 31 32 33 2 17 2 17 2 17 21 38 21 38 18 36 37 18 36 37 18 36 37 24 39 40 24 39 40 24 39 40 22 43 22 43 25 46 25 46 25 46 7 45 7 45 2 44 2 44 47 48 47 2.5409 178.2973 -116.9484 123.3017 6.114 178.5369 -0.1739 0.2641 -179.4786 116.6637 -114.5644 -1.4125 -74.5749 54.197 167.3488 79.1847 -42.8005 -158.9324 -88.6171 149.3977 33.2657 -2.5974 177.8946 165.2181 -14.2899 -51.7839 127.7518 118.5819 -61.8825 173.4979 -7.1881 1.3668 -179.3192 -172.6977 6.3357 -1.0477 177.9857 0.268 -178.7103 0.6369 -179.3068 -59.4495 63.696 179.3675 171.7158 -65.1387 50.5328 57.225 -179.6295 -63.958 31.4824 -152.6446 160.1475 -23.9795 -82.8151 93.0579 -179.2043 -59.6415 61.2323 58.4904 178.0532 -61.073 -59.4879 60.075 -179.0512 -82.2908 96.0521 37.7203 -143.9368 155.1097 -26.5474 0.0246 179.838 -178.4129 1.4005 64.3352 -58.5056 -174.073 -179.9197 57.2394 -58.328 -56.971 -179.8119 64.6207 -179.7089 57.2515 -57.4324 -57.6685 179.2919 64.608 60.4105 -62.6291 -177.3131 0.1344 179.9541 -179.6744 0.1454 2.3912 -178.1423 125.9974 -54.5361 -120.6884 58.778 -1.254 178.6853 179.5453 -0.5153 -0.2464 179.4346 179.9309 -0.3881 179.635 -0.3449 0.1867 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2359.6723561531 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 -0.0593714729 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 3.195266 0.000000 2.258913 4.690823 0.000000 2.940783 5.050603 3.476622 0.000000 2.698818 3.199031 3.603963 2.276265 0.000000 4.060405 4.802874 5.333867 2.297157 2.370790 0.000000 6.210413 6.343388 7.534561 4.376906 4.319143 2.217762 0.000000 2.376830 3.351444 2.416865 2.729000 1.475658 3.721808 5.745610 0.000000 3.700351 4.758990 2.854467 3.158311 2.502211 4.394894 6.244433 1.534061 0.000000 3.491585 2.445697 4.736112 3.635362 1.484283 2.854263 4.271422 2.525834 3.596929 0.000000 1.330999 3.671689 1.213128 2.778541 2.507057 4.305881 6.498417 1.534173 2.553705 3.584114 0.000000 2.956087 4.239026 3.927164 1.222813 1.349129 1.438897 3.610488 2.409816 3.115010 2.511192 2.941952 0.000000 4.912674 5.141759 4.329518 4.150420 3.013352 4.742648 6.187530 2.544740 1.528629 3.639851 3.910539 3.779169 0.000000 3.231415 1.373580 4.954070 4.326864 2.483555 3.599137 4.991315 3.235156 4.613967 1.487879 3.779446 3.332450 4.903918 0.000000 1.460809 4.171420 2.769325 3.886878 4.126787 5.138504 7.234679 3.762075 4.947378 4.869159 2.415985 4.160608 6.270066 4.362073 0.000000 2.429074 3.916359 3.794480 5.216532 4.965842 6.107467 8.082327 4.606836 5.928708 5.330787 3.430109 5.252038 7.121715 4.447143 1.517714 0.000000 3.780941 2.235106 5.828482 4.884297 3.485615 3.846261 4.936083 4.385156 5.804122 2.611360 4.657360 3.944644 6.168824 1.360210 4.595254 4.511950 0.000000 2.988601 3.780802 3.696385 5.910988 5.270273 6.883578 8.904330 4.583194 5.797103 5.534694 3.532500 5.871233 6.903937 4.705952 2.538554 1.528660 5.068908 0.000000 4.501852 5.438293 6.046891 2.970354 3.521081 1.385931 2.258166 4.797865 5.600363 3.889923 5.048830 2.493397 6.091953 4.218356 5.267247 6.189161 4.020497 7.215397 0.000000 5.286210 5.478409 6.422972 3.426525 3.126401 1.373424 1.312165 4.519097 4.953159 3.225758 5.400530 2.533511 4.884298 4.196702 6.452176 7.351582 4.468464 8.027939 2.218146 0.000000 4.067586 2.235097 6.121009 5.866880 4.514889 5.168282 6.343558 5.079450 6.580478 3.718236 5.068737 5.075106 7.059211 2.242203 4.550883 3.995128 1.435321 4.431518 5.248870 5.887221 0.000000 3.723518 1.367544 5.465767 5.909438 4.335920 5.589681 7.021040 4.531911 6.003113 3.600803 4.516450 5.171793 6.490752 2.206160 4.285091 3.602903 2.236095 3.578188 5.938490 6.338293 1.358062 0.000000 5.804075 6.309785 7.335699 4.153426 4.492035 2.189442 1.384214 5.878242 6.573127 4.587538 6.314458 3.577304 6.818675 4.986055 6.602501 7.443264 4.668789 8.454250 1.365689 2.151286 5.967155 6.786799 0.000000 4.369116 4.307273 5.146959 7.308285 6.453093 8.049226 9.944984 5.844562 7.083184 6.450486 4.959748 7.149128 8.052001 5.413503 3.907089 2.569302 5.617732 1.503189 8.327814 9.128144 4.643143 3.728809 9.491296 0.000000 5.093277 4.812930 6.220177 7.989917 7.174578 8.501919 10.255263 6.784473 8.127697 7.035829 5.913477 7.777296 9.071974 5.811186 4.494255 2.989060 5.708283 2.539602 8.598131 9.578254 4.523259 3.886301 9.691528 1.333336 0.000000 2.755801 2.722591 2.883495 3.767761 2.063624 4.429756 6.322114 1.093681 2.145104 2.467721 2.088831 3.274515 2.744737 2.963337 4.090574 4.594799 4.240313 4.278592 5.501113 5.110151 4.750916 3.976715 6.516960 5.358043 6.335529 0.000000 3.910605 5.480801 3.023338 2.599854 2.776972 4.139173 5.972125 2.155619 1.092435 4.096952 2.830273 2.887341 2.169768 5.154087 5.045568 6.232301 6.211049 6.312587 5.268130 4.736233 7.084061 6.661103 6.240693 7.693017 8.692283 3.046972 0.000000 3.986671 5.167377 2.552933 3.937625 3.416134 5.406381 7.318446 2.133528 1.091952 4.442421 2.689520 4.059567 2.161448 5.281333 5.054961 5.964267 6.493341 5.621022 6.549044 6.033315 7.092842 6.354472 7.588443 6.885057 8.035928 2.464791 1.755519 0.000000 4.088665 2.610672 4.946731 4.345677 2.082436 3.771745 5.038264 2.632819 3.445312 1.090550 3.915071 3.304428 3.152131 2.130108 5.498481 5.873792 3.390379 5.804025 4.912800 3.934608 4.298660 3.906264 5.535657 6.637993 7.330884 2.242166 4.159734 4.193834 0.000000 4.327795 3.301968 5.644245 3.914550 2.116258 2.479406 3.386652 3.413462 4.282399 1.084414 4.488243 2.694786 4.119693 2.103190 5.654810 6.163236 2.800125 6.507515 3.482057 2.455119 4.116151 4.289472 3.886527 7.395232 7.877108 3.494144 4.621556 5.236183 1.751052 0.000000 5.812504 6.219378 4.921158 4.800454 4.013551 5.529423 6.848151 3.490541 2.166284 4.704014 4.709224 4.599968 1.093355 5.994084 7.105353 8.027979 7.248239 7.774135 6.872382 5.575291 8.150273 7.566722 7.545308 8.945875 10.018072 3.743033 2.502172 2.498707 4.205394 5.100645 0.000000 5.135835 4.788268 4.630249 4.923224 3.378869 5.344810 6.750477 2.809636 2.180042 3.637806 4.189067 4.412463 1.094919 4.762703 6.497719 7.138830 6.097249 6.729286 6.686236 5.462411 6.855475 6.145039 7.401089 7.728360 8.763772 2.560724 3.084583 2.518176 2.876639 4.220869 1.767484 0.000000 5.081900 5.120728 4.918275 3.932710 2.719407 4.040973 5.236397 2.827606 2.184159 3.189267 4.288738 3.354720 1.093647 4.610878 6.498264 7.371955 5.785284 7.326811 5.423653 3.957744 6.840412 6.458862 5.992845 8.465513 9.376905 3.126328 2.539486 3.081034 2.807318 3.404524 1.764082 1.770900 0.000000 2.038335 4.717461 3.529545 3.728978 4.366939 4.846367 6.831668 4.310693 5.470788 5.132761 3.093503 4.084332 6.773014 4.634359 1.090817 2.169299 4.625908 3.490078 4.708720 6.206113 4.702253 4.746333 6.031501 4.728640 5.089743 4.793437 5.396598 5.722312 5.920004 5.752676 7.601585 7.114956 6.861488 0.000000 2.090676 4.970120 2.326340 4.147219 4.647313 5.775621 7.936090 4.003982 4.928806 5.573940 2.487115 4.652799 6.367434 5.241934 1.089639 2.176946 5.613930 2.796335 5.981976 7.086839 5.584053 5.188150 7.342994 4.219091 4.964497 4.394459 4.954161 4.841782 6.101421 6.402584 7.083538 6.642674 6.736217 1.778419 0.000000 2.649610 3.392976 4.470854 5.301642 4.817195 5.767352 7.576914 4.748501 6.198616 4.921972 3.836545 5.123789 7.245726 3.827506 2.138574 1.093666 3.647644 2.166377 5.759891 6.946412 3.002704 2.832628 6.918930 2.823378 2.909514 4.672892 6.538122 6.391318 5.540571 5.660182 8.227469 7.222733 7.357256 2.474211 3.064078 0.000000 3.357150 4.956663 4.522896 5.953748 5.963026 6.913182 8.848129 5.612710 6.873678 6.372229 4.331332 6.113096 8.130936 5.456389 2.118846 1.095777 5.367037 2.167040 6.835733 8.200148 4.750514 4.487912 8.086570 2.843265 2.971883 5.658167 7.094440 6.859885 6.955019 7.159364 9.003565 8.185613 8.392024 2.456760 2.507362 1.761246 0.000000 4.366156 3.275073 6.449540 4.915875 3.809198 3.477068 4.192780 4.946848 6.274854 3.011251 5.260542 3.957884 6.589644 2.175033 5.139295 5.216348 1.079469 5.962587 3.394135 3.979828 2.262197 3.284655 3.830644 6.563886 6.573382 4.977300 6.537289 7.071863 3.911950 2.824374 7.633213 6.641990 6.056332 4.955742 6.167740 4.339499 5.984220 0.000000 3.356825 4.654300 3.392313 6.114883 5.713810 7.401269 9.514395 4.807766 5.807902 6.187125 3.600813 6.259012 7.020075 5.547311 2.764153 2.159994 6.020946 1.098233 7.780567 8.577974 5.489866 4.619151 9.073619 2.123835 3.250005 4.588840 6.269067 5.452782 6.400263 7.192418 7.782534 6.893296 7.568500 3.768966 2.573799 3.069818 2.514879 6.885440 0.000000 2.634371 2.951057 3.291477 5.465055 4.496684 6.338723 8.344115 3.746695 4.969785 4.681975 2.963482 5.286169 5.956852 3.967431 2.764133 2.158711 4.571552 1.097934 6.851317 7.385023 4.096979 3.063819 8.049557 2.116854 3.216969 3.287124 5.608801 4.825395 4.827940 5.705229 6.851765 5.704719 6.389810 3.769128 3.094775 2.526505 3.069676 5.530061 1.742999 0.000000 4.087146 5.457313 5.737478 2.941853 3.813846 2.155002 3.319652 4.895125 5.815140 4.321368 4.810722 2.769605 6.541327 4.386973 4.587933 5.523788 4.069095 6.693848 1.077293 3.241517 5.090982 5.796401 2.243324 7.815270 8.026682 5.619774 5.462243 6.656154 5.383596 4.137850 7.341807 7.125904 6.016615 3.881381 5.305707 5.138122 6.051406 3.536298 7.230061 6.480860 0.000000 5.613019 5.559280 6.483039 3.776020 3.113162 2.149774 2.139253 4.381055 4.578023 3.140139 5.506346 2.851701 4.207686 4.373373 6.904936 7.793499 4.900684 8.289139 3.246917 1.078935 6.303282 6.577457 3.205247 9.384441 9.937310 4.890162 4.449449 5.667860 3.566795 2.380019 4.826393 4.762200 3.184500 6.806535 7.471664 7.440831 8.714215 4.572005 8.799200 7.535649 4.221001 0.000000 4.836481 3.275494 6.951508 6.665509 5.504738 5.910566 6.928299 6.089492 7.604116 4.743175 5.946637 5.934463 8.124901 3.289428 5.064998 4.335937 2.260358 4.895450 5.774489 6.633052 1.079192 2.177317 6.413783 4.892285 4.470234 5.795411 8.062550 8.102321 5.356420 5.041821 9.214543 7.934354 7.888187 5.093357 6.117636 3.259053 4.886151 2.750899 5.976435 4.765917 5.518185 7.142959 0.000000 4.209671 2.081369 5.706036 6.684851 5.146619 6.582814 8.084396 5.087216 6.506790 4.500393 4.924851 6.042296 7.036277 3.202019 4.563444 3.599147 3.306004 3.222253 6.946447 7.363496 2.241748 1.077619 7.840282 2.991392 3.133573 4.413552 7.234499 6.695598 4.652742 5.268726 8.078958 6.592634 7.139605 5.164002 5.355459 2.970523 4.389761 4.338897 4.257307 2.804228 6.738952 7.559419 2.740790 0.000000 6.623401 7.115636 8.246542 5.080155 5.524313 3.245388 2.156268 6.899181 7.630641 5.557148 7.238927 4.595780 7.897600 5.800837 7.278787 8.056777 5.282742 9.166691 2.200151 3.175745 6.488235 7.445390 1.079096 10.145109 10.229543 7.525137 7.272609 8.632968 6.520660 4.835822 8.616157 8.473536 7.064706 6.601169 8.046272 7.477240 8.606712 4.333988 9.815502 8.842507 2.764236 4.192743 6.780277 8.494179 0.000000 5.044107 4.715577 5.479019 7.940853 6.938373 8.733865 10.642525 6.181342 7.294251 6.898018 5.408030 7.762227 8.176710 5.952583 4.728809 3.532665 6.312743 2.193015 9.136233 9.751887 5.356253 4.271846 10.291705 1.089497 2.085027 5.564689 7.998873 6.975156 6.920268 7.889004 9.017640 7.741558 8.685868 5.641992 4.904980 3.841665 3.841194 7.316955 2.485532 2.502850 8.691463 9.905312 5.671336 3.403523 10.997974 0.000000 6.138362 5.526168 7.206778 9.034900 8.108111 9.462488 11.146747 7.715903 9.043232 7.856384 6.917531 8.772462 9.914885 6.588129 5.578611 4.074624 6.448418 3.516146 9.560905 10.489202 5.160746 4.516505 10.606499 2.108503 1.085640 7.180167 9.663100 8.920791 8.080872 8.681922 10.859846 9.525315 10.231373 6.166891 6.022717 3.944080 4.000170 7.320627 4.134848 4.106089 9.014595 10.823880 4.995068 3.631771 11.120349 2.410466 0.000000 4.908111 4.867242 6.316990 7.686604 7.047838 8.096638 9.778055 6.834251 8.244965 6.932641 5.914753 7.492236 9.234886 5.652549 4.185193 2.690110 5.335422 2.837798 8.031041 9.208573 4.160388 3.843006 9.099510 2.125299 1.085407 6.518806 8.707911 8.263882 7.380179 7.685396 10.209819 9.027347 9.441785 4.567554 4.785285 2.402085 2.505332 6.079958 3.624953 3.576588 7.388596 9.674963 3.948458 3.331015 9.553912 3.073291 1.845173 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3224425 0.1663782 0.1413405 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= 1.73D-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= 709 709 709 709 709 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1165.28890073212 -1165.28890073 1 1.160436564943e+03 -7.435466904189e+03 2.750126370776e+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. 14879 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= 2.23D+02 5.08D+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= 4.31D+01 1.16D+00. 144 vectors produced by pass 2 Test12= 5.48D-14 1.00D-09 XBig12= 4.09D-01 4.67D-02. 144 vectors produced by pass 3 Test12= 5.48D-14 1.00D-09 XBig12= 1.64D-03 3.95D-03. 144 vectors produced by pass 4 Test12= 5.48D-14 1.00D-09 XBig12= 3.67D-06 1.90D-04. 123 vectors produced by pass 5 Test12= 5.48D-14 1.00D-09 XBig12= 7.14D-09 7.34D-06. 36 vectors produced by pass 6 Test12= 5.48D-14 1.00D-09 XBig12= 1.12D-11 3.20D-07. 3 vectors produced by pass 7 Test12= 5.48D-14 1.00D-09 XBig12= 1.62D-14 1.46D-08. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 882 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 319.34 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 335.050 0.069 339.308 2.253 18.845 283.655 348.172 -7.510 378.573 5.142 23.841 321.148 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT176687.500S Wed Jan 12 15:38:29 2022 -1.63704093e+00 -9.54120721e-01 1.40758966e+00 3.35050381e+02 6.86611386e-02 3.39307885e+02 2.25315865e+00 1.88453415e+01 2.83654609e+02 0.0005 0.0008 0.0012 5.1463 8.2679 13.3037 17.3370 28.0005 36.4736 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/CONF364/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 CONF364 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 2359.6723561531 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 -0.0593714729 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 3.195266 0.000000 2.258913 4.690823 0.000000 2.940783 5.050603 3.476622 0.000000 2.698818 3.199031 3.603963 2.276265 0.000000 4.060405 4.802874 5.333867 2.297157 2.370790 0.000000 6.210413 6.343388 7.534561 4.376906 4.319143 2.217762 0.000000 2.376830 3.351444 2.416865 2.729000 1.475658 3.721808 5.745610 0.000000 3.700351 4.758990 2.854467 3.158311 2.502211 4.394894 6.244433 1.534061 0.000000 3.491585 2.445697 4.736112 3.635362 1.484283 2.854263 4.271422 2.525834 3.596929 0.000000 1.330999 3.671689 1.213128 2.778541 2.507057 4.305881 6.498417 1.534173 2.553705 3.584114 0.000000 2.956087 4.239026 3.927164 1.222813 1.349129 1.438897 3.610488 2.409816 3.115010 2.511192 2.941952 0.000000 4.912674 5.141759 4.329518 4.150420 3.013352 4.742648 6.187530 2.544740 1.528629 3.639851 3.910539 3.779169 0.000000 3.231415 1.373580 4.954070 4.326864 2.483555 3.599137 4.991315 3.235156 4.613967 1.487879 3.779446 3.332450 4.903918 0.000000 1.460809 4.171420 2.769325 3.886878 4.126787 5.138504 7.234679 3.762075 4.947378 4.869159 2.415985 4.160608 6.270066 4.362073 0.000000 2.429074 3.916359 3.794480 5.216532 4.965842 6.107467 8.082327 4.606836 5.928708 5.330787 3.430109 5.252038 7.121715 4.447143 1.517714 0.000000 3.780941 2.235106 5.828482 4.884297 3.485615 3.846261 4.936083 4.385156 5.804122 2.611360 4.657360 3.944644 6.168824 1.360210 4.595254 4.511950 0.000000 2.988601 3.780802 3.696385 5.910988 5.270273 6.883578 8.904330 4.583194 5.797103 5.534694 3.532500 5.871233 6.903937 4.705952 2.538554 1.528660 5.068908 0.000000 4.501852 5.438293 6.046891 2.970354 3.521081 1.385931 2.258166 4.797865 5.600363 3.889923 5.048830 2.493397 6.091953 4.218356 5.267247 6.189161 4.020497 7.215397 0.000000 5.286210 5.478409 6.422972 3.426525 3.126401 1.373424 1.312165 4.519097 4.953159 3.225758 5.400530 2.533511 4.884298 4.196702 6.452176 7.351582 4.468464 8.027939 2.218146 0.000000 4.067586 2.235097 6.121009 5.866880 4.514889 5.168282 6.343558 5.079450 6.580478 3.718236 5.068737 5.075106 7.059211 2.242203 4.550883 3.995128 1.435321 4.431518 5.248870 5.887221 0.000000 3.723518 1.367544 5.465767 5.909438 4.335920 5.589681 7.021040 4.531911 6.003113 3.600803 4.516450 5.171793 6.490752 2.206160 4.285091 3.602903 2.236095 3.578188 5.938490 6.338293 1.358062 0.000000 5.804075 6.309785 7.335699 4.153426 4.492035 2.189442 1.384214 5.878242 6.573127 4.587538 6.314458 3.577304 6.818675 4.986055 6.602501 7.443264 4.668789 8.454250 1.365689 2.151286 5.967155 6.786799 0.000000 4.369116 4.307273 5.146959 7.308285 6.453093 8.049226 9.944984 5.844562 7.083184 6.450486 4.959748 7.149128 8.052001 5.413503 3.907089 2.569302 5.617732 1.503189 8.327814 9.128144 4.643143 3.728809 9.491296 0.000000 5.093277 4.812930 6.220177 7.989917 7.174578 8.501919 10.255263 6.784473 8.127697 7.035829 5.913477 7.777296 9.071974 5.811186 4.494255 2.989060 5.708283 2.539602 8.598131 9.578254 4.523259 3.886301 9.691528 1.333336 0.000000 2.755801 2.722591 2.883495 3.767761 2.063624 4.429756 6.322114 1.093681 2.145104 2.467721 2.088831 3.274515 2.744737 2.963337 4.090574 4.594799 4.240313 4.278592 5.501113 5.110151 4.750916 3.976715 6.516960 5.358043 6.335529 0.000000 3.910605 5.480801 3.023338 2.599854 2.776972 4.139173 5.972125 2.155619 1.092435 4.096952 2.830273 2.887341 2.169768 5.154087 5.045568 6.232301 6.211049 6.312587 5.268130 4.736233 7.084061 6.661103 6.240693 7.693017 8.692283 3.046972 0.000000 3.986671 5.167377 2.552933 3.937625 3.416134 5.406381 7.318446 2.133528 1.091952 4.442421 2.689520 4.059567 2.161448 5.281333 5.054961 5.964267 6.493341 5.621022 6.549044 6.033315 7.092842 6.354472 7.588443 6.885057 8.035928 2.464791 1.755519 0.000000 4.088665 2.610672 4.946731 4.345677 2.082436 3.771745 5.038264 2.632819 3.445312 1.090550 3.915071 3.304428 3.152131 2.130108 5.498481 5.873792 3.390379 5.804025 4.912800 3.934608 4.298660 3.906264 5.535657 6.637993 7.330884 2.242166 4.159734 4.193834 0.000000 4.327795 3.301968 5.644245 3.914550 2.116258 2.479406 3.386652 3.413462 4.282399 1.084414 4.488243 2.694786 4.119693 2.103190 5.654810 6.163236 2.800125 6.507515 3.482057 2.455119 4.116151 4.289472 3.886527 7.395232 7.877108 3.494144 4.621556 5.236183 1.751052 0.000000 5.812504 6.219378 4.921158 4.800454 4.013551 5.529423 6.848151 3.490541 2.166284 4.704014 4.709224 4.599968 1.093355 5.994084 7.105353 8.027979 7.248239 7.774135 6.872382 5.575291 8.150273 7.566722 7.545308 8.945875 10.018072 3.743033 2.502172 2.498707 4.205394 5.100645 0.000000 5.135835 4.788268 4.630249 4.923224 3.378869 5.344810 6.750477 2.809636 2.180042 3.637806 4.189067 4.412463 1.094919 4.762703 6.497719 7.138830 6.097249 6.729286 6.686236 5.462411 6.855475 6.145039 7.401089 7.728360 8.763772 2.560724 3.084583 2.518176 2.876639 4.220869 1.767484 0.000000 5.081900 5.120728 4.918275 3.932710 2.719407 4.040973 5.236397 2.827606 2.184159 3.189267 4.288738 3.354720 1.093647 4.610878 6.498264 7.371955 5.785284 7.326811 5.423653 3.957744 6.840412 6.458862 5.992845 8.465513 9.376905 3.126328 2.539486 3.081034 2.807318 3.404524 1.764082 1.770900 0.000000 2.038335 4.717461 3.529545 3.728978 4.366939 4.846367 6.831668 4.310693 5.470788 5.132761 3.093503 4.084332 6.773014 4.634359 1.090817 2.169299 4.625908 3.490078 4.708720 6.206113 4.702253 4.746333 6.031501 4.728640 5.089743 4.793437 5.396598 5.722312 5.920004 5.752676 7.601585 7.114956 6.861488 0.000000 2.090676 4.970120 2.326340 4.147219 4.647313 5.775621 7.936090 4.003982 4.928806 5.573940 2.487115 4.652799 6.367434 5.241934 1.089639 2.176946 5.613930 2.796335 5.981976 7.086839 5.584053 5.188150 7.342994 4.219091 4.964497 4.394459 4.954161 4.841782 6.101421 6.402584 7.083538 6.642674 6.736217 1.778419 0.000000 2.649610 3.392976 4.470854 5.301642 4.817195 5.767352 7.576914 4.748501 6.198616 4.921972 3.836545 5.123789 7.245726 3.827506 2.138574 1.093666 3.647644 2.166377 5.759891 6.946412 3.002704 2.832628 6.918930 2.823378 2.909514 4.672892 6.538122 6.391318 5.540571 5.660182 8.227469 7.222733 7.357256 2.474211 3.064078 0.000000 3.357150 4.956663 4.522896 5.953748 5.963026 6.913182 8.848129 5.612710 6.873678 6.372229 4.331332 6.113096 8.130936 5.456389 2.118846 1.095777 5.367037 2.167040 6.835733 8.200148 4.750514 4.487912 8.086570 2.843265 2.971883 5.658167 7.094440 6.859885 6.955019 7.159364 9.003565 8.185613 8.392024 2.456760 2.507362 1.761246 0.000000 4.366156 3.275073 6.449540 4.915875 3.809198 3.477068 4.192780 4.946848 6.274854 3.011251 5.260542 3.957884 6.589644 2.175033 5.139295 5.216348 1.079469 5.962587 3.394135 3.979828 2.262197 3.284655 3.830644 6.563886 6.573382 4.977300 6.537289 7.071863 3.911950 2.824374 7.633213 6.641990 6.056332 4.955742 6.167740 4.339499 5.984220 0.000000 3.356825 4.654300 3.392313 6.114883 5.713810 7.401269 9.514395 4.807766 5.807902 6.187125 3.600813 6.259012 7.020075 5.547311 2.764153 2.159994 6.020946 1.098233 7.780567 8.577974 5.489866 4.619151 9.073619 2.123835 3.250005 4.588840 6.269067 5.452782 6.400263 7.192418 7.782534 6.893296 7.568500 3.768966 2.573799 3.069818 2.514879 6.885440 0.000000 2.634371 2.951057 3.291477 5.465055 4.496684 6.338723 8.344115 3.746695 4.969785 4.681975 2.963482 5.286169 5.956852 3.967431 2.764133 2.158711 4.571552 1.097934 6.851317 7.385023 4.096979 3.063819 8.049557 2.116854 3.216969 3.287124 5.608801 4.825395 4.827940 5.705229 6.851765 5.704719 6.389810 3.769128 3.094775 2.526505 3.069676 5.530061 1.742999 0.000000 4.087146 5.457313 5.737478 2.941853 3.813846 2.155002 3.319652 4.895125 5.815140 4.321368 4.810722 2.769605 6.541327 4.386973 4.587933 5.523788 4.069095 6.693848 1.077293 3.241517 5.090982 5.796401 2.243324 7.815270 8.026682 5.619774 5.462243 6.656154 5.383596 4.137850 7.341807 7.125904 6.016615 3.881381 5.305707 5.138122 6.051406 3.536298 7.230061 6.480860 0.000000 5.613019 5.559280 6.483039 3.776020 3.113162 2.149774 2.139253 4.381055 4.578023 3.140139 5.506346 2.851701 4.207686 4.373373 6.904936 7.793499 4.900684 8.289139 3.246917 1.078935 6.303282 6.577457 3.205247 9.384441 9.937310 4.890162 4.449449 5.667860 3.566795 2.380019 4.826393 4.762200 3.184500 6.806535 7.471664 7.440831 8.714215 4.572005 8.799200 7.535649 4.221001 0.000000 4.836481 3.275494 6.951508 6.665509 5.504738 5.910566 6.928299 6.089492 7.604116 4.743175 5.946637 5.934463 8.124901 3.289428 5.064998 4.335937 2.260358 4.895450 5.774489 6.633052 1.079192 2.177317 6.413783 4.892285 4.470234 5.795411 8.062550 8.102321 5.356420 5.041821 9.214543 7.934354 7.888187 5.093357 6.117636 3.259053 4.886151 2.750899 5.976435 4.765917 5.518185 7.142959 0.000000 4.209671 2.081369 5.706036 6.684851 5.146619 6.582814 8.084396 5.087216 6.506790 4.500393 4.924851 6.042296 7.036277 3.202019 4.563444 3.599147 3.306004 3.222253 6.946447 7.363496 2.241748 1.077619 7.840282 2.991392 3.133573 4.413552 7.234499 6.695598 4.652742 5.268726 8.078958 6.592634 7.139605 5.164002 5.355459 2.970523 4.389761 4.338897 4.257307 2.804228 6.738952 7.559419 2.740790 0.000000 6.623401 7.115636 8.246542 5.080155 5.524313 3.245388 2.156268 6.899181 7.630641 5.557148 7.238927 4.595780 7.897600 5.800837 7.278787 8.056777 5.282742 9.166691 2.200151 3.175745 6.488235 7.445390 1.079096 10.145109 10.229543 7.525137 7.272609 8.632968 6.520660 4.835822 8.616157 8.473536 7.064706 6.601169 8.046272 7.477240 8.606712 4.333988 9.815502 8.842507 2.764236 4.192743 6.780277 8.494179 0.000000 5.044107 4.715577 5.479019 7.940853 6.938373 8.733865 10.642525 6.181342 7.294251 6.898018 5.408030 7.762227 8.176710 5.952583 4.728809 3.532665 6.312743 2.193015 9.136233 9.751887 5.356253 4.271846 10.291705 1.089497 2.085027 5.564689 7.998873 6.975156 6.920268 7.889004 9.017640 7.741558 8.685868 5.641992 4.904980 3.841665 3.841194 7.316955 2.485532 2.502850 8.691463 9.905312 5.671336 3.403523 10.997974 0.000000 6.138362 5.526168 7.206778 9.034900 8.108111 9.462488 11.146747 7.715903 9.043232 7.856384 6.917531 8.772462 9.914885 6.588129 5.578611 4.074624 6.448418 3.516146 9.560905 10.489202 5.160746 4.516505 10.606499 2.108503 1.085640 7.180167 9.663100 8.920791 8.080872 8.681922 10.859846 9.525315 10.231373 6.166891 6.022717 3.944080 4.000170 7.320627 4.134848 4.106089 9.014595 10.823880 4.995068 3.631771 11.120349 2.410466 0.000000 4.908111 4.867242 6.316990 7.686604 7.047838 8.096638 9.778055 6.834251 8.244965 6.932641 5.914753 7.492236 9.234886 5.652549 4.185193 2.690110 5.335422 2.837798 8.031041 9.208573 4.160388 3.843006 9.099510 2.125299 1.085407 6.518806 8.707911 8.263882 7.380179 7.685396 10.209819 9.027347 9.441785 4.567554 4.785285 2.402085 2.505332 6.079958 3.624953 3.576588 7.388596 9.674963 3.948458 3.331015 9.553912 3.073291 1.845173 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3224425 0.1663782 0.1413405 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= 1.73D-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= 709 709 709 709 709 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1165.28890073218 -1165.28890073209 0.000000000095 -1165.28890073 2 1.160436564083e+03 -7.435466906286e+03 2.750126373733e+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. PT2290.300S Wed Jan 12 15:39:58 2022 GINC-BELVIS4 PAULAPLA 12-Jan-2022 0 Wavefunction pefurazoate CONF364 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1165.2889007 RMSD=2.944e-09 Dipole=-0.6400956,-1.1475956,1.9608309 Quadrupole=6.2992586,0.830505,-7.1297636,-17.6646715,-3.762256,-0.8613802 PG=C01 [X(C18H23N3O4)] 0 -0.2318879618 -1.1509594783 -0.9658196616 0 -0.8688816384 -0.5931818967 2.1152269381 0 -1.94317458 -1.0009298325 -2.4326796883 0 0.649145846 1.3123909709 -2.3089090219 0 -0.4020934154 1.4576545832 -0.2951622842 0 1.7671981596 2.364249884 -0.5999674318 0 3.0691694766 3.9847621555 0.1728696006 0 -1.5967449083 0.7914068497 -0.8487751438 0 -2.4295300368 1.7244513052 -1.7371671521 0 -0.3293224648 1.6014280255 1.1803480873 0 -1.2698348731 -0.5416684255 -1.5341408367 0 0.6273348645 1.6721068622 -1.1404057099 0 -2.9223238739 2.9594694233 -0.9831166033 0 0.0948103922 0.3554738534 1.8742449374 0 0.2041011552 -2.454533457 -1.4603606259 0 0.0373125901 -3.4882611183 -0.3617051498 0 1.2986778526 -0.0896216412 2.3245372788 0 -1.4230309538 -3.7021481017 0.0363543929 0 3.069138953 1.8975213 -0.6889528986 0 1.8307820853 3.6358224963 -0.0848413512 0 1.0729411415 -1.3940859352 2.8791210168 0 -0.2515762059 -1.650809662 2.7239427369 0 3.8501641706 2.9020320696 -0.1929047939 0 -1.6650162319 -4.709018728 1.1259567403 0 -0.7440433829 -5.394420033 1.8040563378 0 -2.2061065049 0.504107477 0.0127794727 0 -1.8360292566 2.0154806922 -2.6069214346 0 -3.2800744674 1.1498452969 -2.1096738274 0 -1.3194228422 1.9082962883 1.5192164942 0 0.3604127686 2.3964414176 1.4414473418 0 -3.5223402373 3.5924923594 -1.6424255118 0 -3.547338902 2.68091345 -0.1283586385 0 -2.091136901 3.5653233938 -0.6114529329 0 1.2532910293 -2.3210712146 -1.7273263736 0 -0.3653330602 -2.7085825477 -2.3539577804 0 0.6261076444 -3.1797049963 0.5067524176 0 0.4710968107 -4.4251228409 -0.7289234648 0 2.2326174746 0.4482904926 2.2640307022 0 -2.0046243426 -3.9990257855 -0.846668251 0 -1.8584358289 -2.7464510661 0.3565482565 0 3.2914181972 0.9175328667 -1.0772500393 0 0.9484489593 4.2404905313 0.0564609559 0 1.8012545213 -2.0510393196 3.3292634777 0 -0.8805000974 -2.4899144938 2.9721787515 0 4.9228894781 2.9118397644 -0.0762293779 0 -2.7145760539 -4.8682588382 1.3710497225 0 -1.0301606972 -6.0973811153 2.5803269616 0 0.3199919805 -5.2868039215 1.6187058849 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/CONF364/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 CONF364 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 2359.6723561531 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 -0.0593714729 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 3.195266 0.000000 2.258913 4.690823 0.000000 2.940783 5.050603 3.476622 0.000000 2.698818 3.199031 3.603963 2.276265 0.000000 4.060405 4.802874 5.333867 2.297157 2.370790 0.000000 6.210413 6.343388 7.534561 4.376906 4.319143 2.217762 0.000000 2.376830 3.351444 2.416865 2.729000 1.475658 3.721808 5.745610 0.000000 3.700351 4.758990 2.854467 3.158311 2.502211 4.394894 6.244433 1.534061 0.000000 3.491585 2.445697 4.736112 3.635362 1.484283 2.854263 4.271422 2.525834 3.596929 0.000000 1.330999 3.671689 1.213128 2.778541 2.507057 4.305881 6.498417 1.534173 2.553705 3.584114 0.000000 2.956087 4.239026 3.927164 1.222813 1.349129 1.438897 3.610488 2.409816 3.115010 2.511192 2.941952 0.000000 4.912674 5.141759 4.329518 4.150420 3.013352 4.742648 6.187530 2.544740 1.528629 3.639851 3.910539 3.779169 0.000000 3.231415 1.373580 4.954070 4.326864 2.483555 3.599137 4.991315 3.235156 4.613967 1.487879 3.779446 3.332450 4.903918 0.000000 1.460809 4.171420 2.769325 3.886878 4.126787 5.138504 7.234679 3.762075 4.947378 4.869159 2.415985 4.160608 6.270066 4.362073 0.000000 2.429074 3.916359 3.794480 5.216532 4.965842 6.107467 8.082327 4.606836 5.928708 5.330787 3.430109 5.252038 7.121715 4.447143 1.517714 0.000000 3.780941 2.235106 5.828482 4.884297 3.485615 3.846261 4.936083 4.385156 5.804122 2.611360 4.657360 3.944644 6.168824 1.360210 4.595254 4.511950 0.000000 2.988601 3.780802 3.696385 5.910988 5.270273 6.883578 8.904330 4.583194 5.797103 5.534694 3.532500 5.871233 6.903937 4.705952 2.538554 1.528660 5.068908 0.000000 4.501852 5.438293 6.046891 2.970354 3.521081 1.385931 2.258166 4.797865 5.600363 3.889923 5.048830 2.493397 6.091953 4.218356 5.267247 6.189161 4.020497 7.215397 0.000000 5.286210 5.478409 6.422972 3.426525 3.126401 1.373424 1.312165 4.519097 4.953159 3.225758 5.400530 2.533511 4.884298 4.196702 6.452176 7.351582 4.468464 8.027939 2.218146 0.000000 4.067586 2.235097 6.121009 5.866880 4.514889 5.168282 6.343558 5.079450 6.580478 3.718236 5.068737 5.075106 7.059211 2.242203 4.550883 3.995128 1.435321 4.431518 5.248870 5.887221 0.000000 3.723518 1.367544 5.465767 5.909438 4.335920 5.589681 7.021040 4.531911 6.003113 3.600803 4.516450 5.171793 6.490752 2.206160 4.285091 3.602903 2.236095 3.578188 5.938490 6.338293 1.358062 0.000000 5.804075 6.309785 7.335699 4.153426 4.492035 2.189442 1.384214 5.878242 6.573127 4.587538 6.314458 3.577304 6.818675 4.986055 6.602501 7.443264 4.668789 8.454250 1.365689 2.151286 5.967155 6.786799 0.000000 4.369116 4.307273 5.146959 7.308285 6.453093 8.049226 9.944984 5.844562 7.083184 6.450486 4.959748 7.149128 8.052001 5.413503 3.907089 2.569302 5.617732 1.503189 8.327814 9.128144 4.643143 3.728809 9.491296 0.000000 5.093277 4.812930 6.220177 7.989917 7.174578 8.501919 10.255263 6.784473 8.127697 7.035829 5.913477 7.777296 9.071974 5.811186 4.494255 2.989060 5.708283 2.539602 8.598131 9.578254 4.523259 3.886301 9.691528 1.333336 0.000000 2.755801 2.722591 2.883495 3.767761 2.063624 4.429756 6.322114 1.093681 2.145104 2.467721 2.088831 3.274515 2.744737 2.963337 4.090574 4.594799 4.240313 4.278592 5.501113 5.110151 4.750916 3.976715 6.516960 5.358043 6.335529 0.000000 3.910605 5.480801 3.023338 2.599854 2.776972 4.139173 5.972125 2.155619 1.092435 4.096952 2.830273 2.887341 2.169768 5.154087 5.045568 6.232301 6.211049 6.312587 5.268130 4.736233 7.084061 6.661103 6.240693 7.693017 8.692283 3.046972 0.000000 3.986671 5.167377 2.552933 3.937625 3.416134 5.406381 7.318446 2.133528 1.091952 4.442421 2.689520 4.059567 2.161448 5.281333 5.054961 5.964267 6.493341 5.621022 6.549044 6.033315 7.092842 6.354472 7.588443 6.885057 8.035928 2.464791 1.755519 0.000000 4.088665 2.610672 4.946731 4.345677 2.082436 3.771745 5.038264 2.632819 3.445312 1.090550 3.915071 3.304428 3.152131 2.130108 5.498481 5.873792 3.390379 5.804025 4.912800 3.934608 4.298660 3.906264 5.535657 6.637993 7.330884 2.242166 4.159734 4.193834 0.000000 4.327795 3.301968 5.644245 3.914550 2.116258 2.479406 3.386652 3.413462 4.282399 1.084414 4.488243 2.694786 4.119693 2.103190 5.654810 6.163236 2.800125 6.507515 3.482057 2.455119 4.116151 4.289472 3.886527 7.395232 7.877108 3.494144 4.621556 5.236183 1.751052 0.000000 5.812504 6.219378 4.921158 4.800454 4.013551 5.529423 6.848151 3.490541 2.166284 4.704014 4.709224 4.599968 1.093355 5.994084 7.105353 8.027979 7.248239 7.774135 6.872382 5.575291 8.150273 7.566722 7.545308 8.945875 10.018072 3.743033 2.502172 2.498707 4.205394 5.100645 0.000000 5.135835 4.788268 4.630249 4.923224 3.378869 5.344810 6.750477 2.809636 2.180042 3.637806 4.189067 4.412463 1.094919 4.762703 6.497719 7.138830 6.097249 6.729286 6.686236 5.462411 6.855475 6.145039 7.401089 7.728360 8.763772 2.560724 3.084583 2.518176 2.876639 4.220869 1.767484 0.000000 5.081900 5.120728 4.918275 3.932710 2.719407 4.040973 5.236397 2.827606 2.184159 3.189267 4.288738 3.354720 1.093647 4.610878 6.498264 7.371955 5.785284 7.326811 5.423653 3.957744 6.840412 6.458862 5.992845 8.465513 9.376905 3.126328 2.539486 3.081034 2.807318 3.404524 1.764082 1.770900 0.000000 2.038335 4.717461 3.529545 3.728978 4.366939 4.846367 6.831668 4.310693 5.470788 5.132761 3.093503 4.084332 6.773014 4.634359 1.090817 2.169299 4.625908 3.490078 4.708720 6.206113 4.702253 4.746333 6.031501 4.728640 5.089743 4.793437 5.396598 5.722312 5.920004 5.752676 7.601585 7.114956 6.861488 0.000000 2.090676 4.970120 2.326340 4.147219 4.647313 5.775621 7.936090 4.003982 4.928806 5.573940 2.487115 4.652799 6.367434 5.241934 1.089639 2.176946 5.613930 2.796335 5.981976 7.086839 5.584053 5.188150 7.342994 4.219091 4.964497 4.394459 4.954161 4.841782 6.101421 6.402584 7.083538 6.642674 6.736217 1.778419 0.000000 2.649610 3.392976 4.470854 5.301642 4.817195 5.767352 7.576914 4.748501 6.198616 4.921972 3.836545 5.123789 7.245726 3.827506 2.138574 1.093666 3.647644 2.166377 5.759891 6.946412 3.002704 2.832628 6.918930 2.823378 2.909514 4.672892 6.538122 6.391318 5.540571 5.660182 8.227469 7.222733 7.357256 2.474211 3.064078 0.000000 3.357150 4.956663 4.522896 5.953748 5.963026 6.913182 8.848129 5.612710 6.873678 6.372229 4.331332 6.113096 8.130936 5.456389 2.118846 1.095777 5.367037 2.167040 6.835733 8.200148 4.750514 4.487912 8.086570 2.843265 2.971883 5.658167 7.094440 6.859885 6.955019 7.159364 9.003565 8.185613 8.392024 2.456760 2.507362 1.761246 0.000000 4.366156 3.275073 6.449540 4.915875 3.809198 3.477068 4.192780 4.946848 6.274854 3.011251 5.260542 3.957884 6.589644 2.175033 5.139295 5.216348 1.079469 5.962587 3.394135 3.979828 2.262197 3.284655 3.830644 6.563886 6.573382 4.977300 6.537289 7.071863 3.911950 2.824374 7.633213 6.641990 6.056332 4.955742 6.167740 4.339499 5.984220 0.000000 3.356825 4.654300 3.392313 6.114883 5.713810 7.401269 9.514395 4.807766 5.807902 6.187125 3.600813 6.259012 7.020075 5.547311 2.764153 2.159994 6.020946 1.098233 7.780567 8.577974 5.489866 4.619151 9.073619 2.123835 3.250005 4.588840 6.269067 5.452782 6.400263 7.192418 7.782534 6.893296 7.568500 3.768966 2.573799 3.069818 2.514879 6.885440 0.000000 2.634371 2.951057 3.291477 5.465055 4.496684 6.338723 8.344115 3.746695 4.969785 4.681975 2.963482 5.286169 5.956852 3.967431 2.764133 2.158711 4.571552 1.097934 6.851317 7.385023 4.096979 3.063819 8.049557 2.116854 3.216969 3.287124 5.608801 4.825395 4.827940 5.705229 6.851765 5.704719 6.389810 3.769128 3.094775 2.526505 3.069676 5.530061 1.742999 0.000000 4.087146 5.457313 5.737478 2.941853 3.813846 2.155002 3.319652 4.895125 5.815140 4.321368 4.810722 2.769605 6.541327 4.386973 4.587933 5.523788 4.069095 6.693848 1.077293 3.241517 5.090982 5.796401 2.243324 7.815270 8.026682 5.619774 5.462243 6.656154 5.383596 4.137850 7.341807 7.125904 6.016615 3.881381 5.305707 5.138122 6.051406 3.536298 7.230061 6.480860 0.000000 5.613019 5.559280 6.483039 3.776020 3.113162 2.149774 2.139253 4.381055 4.578023 3.140139 5.506346 2.851701 4.207686 4.373373 6.904936 7.793499 4.900684 8.289139 3.246917 1.078935 6.303282 6.577457 3.205247 9.384441 9.937310 4.890162 4.449449 5.667860 3.566795 2.380019 4.826393 4.762200 3.184500 6.806535 7.471664 7.440831 8.714215 4.572005 8.799200 7.535649 4.221001 0.000000 4.836481 3.275494 6.951508 6.665509 5.504738 5.910566 6.928299 6.089492 7.604116 4.743175 5.946637 5.934463 8.124901 3.289428 5.064998 4.335937 2.260358 4.895450 5.774489 6.633052 1.079192 2.177317 6.413783 4.892285 4.470234 5.795411 8.062550 8.102321 5.356420 5.041821 9.214543 7.934354 7.888187 5.093357 6.117636 3.259053 4.886151 2.750899 5.976435 4.765917 5.518185 7.142959 0.000000 4.209671 2.081369 5.706036 6.684851 5.146619 6.582814 8.084396 5.087216 6.506790 4.500393 4.924851 6.042296 7.036277 3.202019 4.563444 3.599147 3.306004 3.222253 6.946447 7.363496 2.241748 1.077619 7.840282 2.991392 3.133573 4.413552 7.234499 6.695598 4.652742 5.268726 8.078958 6.592634 7.139605 5.164002 5.355459 2.970523 4.389761 4.338897 4.257307 2.804228 6.738952 7.559419 2.740790 0.000000 6.623401 7.115636 8.246542 5.080155 5.524313 3.245388 2.156268 6.899181 7.630641 5.557148 7.238927 4.595780 7.897600 5.800837 7.278787 8.056777 5.282742 9.166691 2.200151 3.175745 6.488235 7.445390 1.079096 10.145109 10.229543 7.525137 7.272609 8.632968 6.520660 4.835822 8.616157 8.473536 7.064706 6.601169 8.046272 7.477240 8.606712 4.333988 9.815502 8.842507 2.764236 4.192743 6.780277 8.494179 0.000000 5.044107 4.715577 5.479019 7.940853 6.938373 8.733865 10.642525 6.181342 7.294251 6.898018 5.408030 7.762227 8.176710 5.952583 4.728809 3.532665 6.312743 2.193015 9.136233 9.751887 5.356253 4.271846 10.291705 1.089497 2.085027 5.564689 7.998873 6.975156 6.920268 7.889004 9.017640 7.741558 8.685868 5.641992 4.904980 3.841665 3.841194 7.316955 2.485532 2.502850 8.691463 9.905312 5.671336 3.403523 10.997974 0.000000 6.138362 5.526168 7.206778 9.034900 8.108111 9.462488 11.146747 7.715903 9.043232 7.856384 6.917531 8.772462 9.914885 6.588129 5.578611 4.074624 6.448418 3.516146 9.560905 10.489202 5.160746 4.516505 10.606499 2.108503 1.085640 7.180167 9.663100 8.920791 8.080872 8.681922 10.859846 9.525315 10.231373 6.166891 6.022717 3.944080 4.000170 7.320627 4.134848 4.106089 9.014595 10.823880 4.995068 3.631771 11.120349 2.410466 0.000000 4.908111 4.867242 6.316990 7.686604 7.047838 8.096638 9.778055 6.834251 8.244965 6.932641 5.914753 7.492236 9.234886 5.652549 4.185193 2.690110 5.335422 2.837798 8.031041 9.208573 4.160388 3.843006 9.099510 2.125299 1.085407 6.518806 8.707911 8.263882 7.380179 7.685396 10.209819 9.027347 9.441785 4.567554 4.785285 2.402085 2.505332 6.079958 3.624953 3.576588 7.388596 9.674963 3.948458 3.331015 9.553912 3.073291 1.845173 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3224425 0.1663782 0.1413405 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= 1.73D-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= 709 709 709 709 709 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1165.28890073218 -1165.28890073217 0.000000000010 -1165.28890073 2 1.160436564083e+03 -7.435466906286e+03 2.750126373733e+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 4.9794 248.99 0.0558 0.000 92 93 0.69890 -1165.10591092 2 Singlet-A 5.1795 239.38 0.0261 0.000 91 93 0.69152 3 Singlet-A 5.5062 225.17 0.0725 0.000 92 94 0.62700 92 95 0.29508 4 Singlet-A 5.6718 218.60 0.1149 0.000 88 93 0.38066 89 93 0.14728 92 94 -0.19152 92 95 0.46729 92 97 0.14956 5 Singlet-A 5.6938 217.75 0.0386 0.000 83 93 0.14338 88 93 0.51057 92 94 0.11418 92 95 -0.36335 6 Singlet-A 5.7621 215.17 0.0105 0.000 85 94 -0.12313 85 95 -0.19972 89 93 0.36311 89 94 -0.29081 89 95 -0.35362 89 97 0.11909 91 94 0.14521 7 Singlet-A 5.8379 212.38 0.0358 0.000 89 93 -0.12276 91 94 0.68065 8 Singlet-A 5.8833 210.74 0.0130 0.000 90 93 0.20562 92 96 0.62767 92 97 -0.12651 9 Singlet-A 5.8972 210.24 0.0012 0.000 90 93 0.64566 90 94 -0.14680 92 96 -0.21596 10 Singlet-A 5.9254 209.24 0.0531 0.000 89 93 -0.24897 89 94 -0.12219 89 95 -0.17086 92 96 0.18950 92 97 0.54100 92 101 0.10283 PT64019.300S Wed Jan 12 16:18:16 2022 GINC-BELVIS4 PAULAPLA 12-Jan-2022 0 Electronic spectrum pefurazoate CONF364 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1165.2889007 RMSD=2.944e-09 PG=C01 [X(C18H23N3O4)] 0 -0.2318879618 -1.1509594783 -0.9658196616 0 -0.8688816384 -0.5931818967 2.1152269381 0 -1.94317458 -1.0009298325 -2.4326796883 0 0.649145846 1.3123909709 -2.3089090219 0 -0.4020934154 1.4576545832 -0.2951622842 0 1.7671981596 2.364249884 -0.5999674318 0 3.0691694766 3.9847621555 0.1728696006 0 -1.5967449083 0.7914068497 -0.8487751438 0 -2.4295300368 1.7244513052 -1.7371671521 0 -0.3293224648 1.6014280255 1.1803480873 0 -1.2698348731 -0.5416684255 -1.5341408367 0 0.6273348645 1.6721068622 -1.1404057099 0 -2.9223238739 2.9594694233 -0.9831166033 0 0.0948103922 0.3554738534 1.8742449374 0 0.2041011552 -2.454533457 -1.4603606259 0 0.0373125901 -3.4882611183 -0.3617051498 0 1.2986778526 -0.0896216412 2.3245372788 0 -1.4230309538 -3.7021481017 0.0363543929 0 3.069138953 1.8975213 -0.6889528986 0 1.8307820853 3.6358224963 -0.0848413512 0 1.0729411415 -1.3940859352 2.8791210168 0 -0.2515762059 -1.650809662 2.7239427369 0 3.8501641706 2.9020320696 -0.1929047939 0 -1.6650162319 -4.709018728 1.1259567403 0 -0.7440433829 -5.394420033 1.8040563378 0 -2.2061065049 0.504107477 0.0127794727 0 -1.8360292566 2.0154806922 -2.6069214346 0 -3.2800744674 1.1498452969 -2.1096738274 0 -1.3194228422 1.9082962883 1.5192164942 0 0.3604127686 2.3964414176 1.4414473418 0 -3.5223402373 3.5924923594 -1.6424255118 0 -3.547338902 2.68091345 -0.1283586385 0 -2.091136901 3.5653233938 -0.6114529329 0 1.2532910293 -2.3210712146 -1.7273263736 0 -0.3653330602 -2.7085825477 -2.3539577804 0 0.6261076444 -3.1797049963 0.5067524176 0 0.4710968107 -4.4251228409 -0.7289234648 0 2.2326174746 0.4482904926 2.2640307022 0 -2.0046243426 -3.9990257855 -0.846668251 0 -1.8584358289 -2.7464510661 0.3565482565 0 3.2914181972 0.9175328667 -1.0772500393 0 0.9484489593 4.2404905313 0.0564609559 0 1.8012545213 -2.0510393196 3.3292634777 0 -0.8805000974 -2.4899144938 2.9721787515 0 4.9228894781 2.9118397644 -0.0762293779 0 -2.7145760539 -4.8682588382 1.3710497225 0 -1.0301606972 -6.0973811153 2.5803269616 0 0.3199919805 -5.2868039215 1.6187058849 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/CONF364/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 CONF364 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 2359.6723561531 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 -0.0593714729 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 3.195266 0.000000 2.258913 4.690823 0.000000 2.940783 5.050603 3.476622 0.000000 2.698818 3.199031 3.603963 2.276265 0.000000 4.060405 4.802874 5.333867 2.297157 2.370790 0.000000 6.210413 6.343388 7.534561 4.376906 4.319143 2.217762 0.000000 2.376830 3.351444 2.416865 2.729000 1.475658 3.721808 5.745610 0.000000 3.700351 4.758990 2.854467 3.158311 2.502211 4.394894 6.244433 1.534061 0.000000 3.491585 2.445697 4.736112 3.635362 1.484283 2.854263 4.271422 2.525834 3.596929 0.000000 1.330999 3.671689 1.213128 2.778541 2.507057 4.305881 6.498417 1.534173 2.553705 3.584114 0.000000 2.956087 4.239026 3.927164 1.222813 1.349129 1.438897 3.610488 2.409816 3.115010 2.511192 2.941952 0.000000 4.912674 5.141759 4.329518 4.150420 3.013352 4.742648 6.187530 2.544740 1.528629 3.639851 3.910539 3.779169 0.000000 3.231415 1.373580 4.954070 4.326864 2.483555 3.599137 4.991315 3.235156 4.613967 1.487879 3.779446 3.332450 4.903918 0.000000 1.460809 4.171420 2.769325 3.886878 4.126787 5.138504 7.234679 3.762075 4.947378 4.869159 2.415985 4.160608 6.270066 4.362073 0.000000 2.429074 3.916359 3.794480 5.216532 4.965842 6.107467 8.082327 4.606836 5.928708 5.330787 3.430109 5.252038 7.121715 4.447143 1.517714 0.000000 3.780941 2.235106 5.828482 4.884297 3.485615 3.846261 4.936083 4.385156 5.804122 2.611360 4.657360 3.944644 6.168824 1.360210 4.595254 4.511950 0.000000 2.988601 3.780802 3.696385 5.910988 5.270273 6.883578 8.904330 4.583194 5.797103 5.534694 3.532500 5.871233 6.903937 4.705952 2.538554 1.528660 5.068908 0.000000 4.501852 5.438293 6.046891 2.970354 3.521081 1.385931 2.258166 4.797865 5.600363 3.889923 5.048830 2.493397 6.091953 4.218356 5.267247 6.189161 4.020497 7.215397 0.000000 5.286210 5.478409 6.422972 3.426525 3.126401 1.373424 1.312165 4.519097 4.953159 3.225758 5.400530 2.533511 4.884298 4.196702 6.452176 7.351582 4.468464 8.027939 2.218146 0.000000 4.067586 2.235097 6.121009 5.866880 4.514889 5.168282 6.343558 5.079450 6.580478 3.718236 5.068737 5.075106 7.059211 2.242203 4.550883 3.995128 1.435321 4.431518 5.248870 5.887221 0.000000 3.723518 1.367544 5.465767 5.909438 4.335920 5.589681 7.021040 4.531911 6.003113 3.600803 4.516450 5.171793 6.490752 2.206160 4.285091 3.602903 2.236095 3.578188 5.938490 6.338293 1.358062 0.000000 5.804075 6.309785 7.335699 4.153426 4.492035 2.189442 1.384214 5.878242 6.573127 4.587538 6.314458 3.577304 6.818675 4.986055 6.602501 7.443264 4.668789 8.454250 1.365689 2.151286 5.967155 6.786799 0.000000 4.369116 4.307273 5.146959 7.308285 6.453093 8.049226 9.944984 5.844562 7.083184 6.450486 4.959748 7.149128 8.052001 5.413503 3.907089 2.569302 5.617732 1.503189 8.327814 9.128144 4.643143 3.728809 9.491296 0.000000 5.093277 4.812930 6.220177 7.989917 7.174578 8.501919 10.255263 6.784473 8.127697 7.035829 5.913477 7.777296 9.071974 5.811186 4.494255 2.989060 5.708283 2.539602 8.598131 9.578254 4.523259 3.886301 9.691528 1.333336 0.000000 2.755801 2.722591 2.883495 3.767761 2.063624 4.429756 6.322114 1.093681 2.145104 2.467721 2.088831 3.274515 2.744737 2.963337 4.090574 4.594799 4.240313 4.278592 5.501113 5.110151 4.750916 3.976715 6.516960 5.358043 6.335529 0.000000 3.910605 5.480801 3.023338 2.599854 2.776972 4.139173 5.972125 2.155619 1.092435 4.096952 2.830273 2.887341 2.169768 5.154087 5.045568 6.232301 6.211049 6.312587 5.268130 4.736233 7.084061 6.661103 6.240693 7.693017 8.692283 3.046972 0.000000 3.986671 5.167377 2.552933 3.937625 3.416134 5.406381 7.318446 2.133528 1.091952 4.442421 2.689520 4.059567 2.161448 5.281333 5.054961 5.964267 6.493341 5.621022 6.549044 6.033315 7.092842 6.354472 7.588443 6.885057 8.035928 2.464791 1.755519 0.000000 4.088665 2.610672 4.946731 4.345677 2.082436 3.771745 5.038264 2.632819 3.445312 1.090550 3.915071 3.304428 3.152131 2.130108 5.498481 5.873792 3.390379 5.804025 4.912800 3.934608 4.298660 3.906264 5.535657 6.637993 7.330884 2.242166 4.159734 4.193834 0.000000 4.327795 3.301968 5.644245 3.914550 2.116258 2.479406 3.386652 3.413462 4.282399 1.084414 4.488243 2.694786 4.119693 2.103190 5.654810 6.163236 2.800125 6.507515 3.482057 2.455119 4.116151 4.289472 3.886527 7.395232 7.877108 3.494144 4.621556 5.236183 1.751052 0.000000 5.812504 6.219378 4.921158 4.800454 4.013551 5.529423 6.848151 3.490541 2.166284 4.704014 4.709224 4.599968 1.093355 5.994084 7.105353 8.027979 7.248239 7.774135 6.872382 5.575291 8.150273 7.566722 7.545308 8.945875 10.018072 3.743033 2.502172 2.498707 4.205394 5.100645 0.000000 5.135835 4.788268 4.630249 4.923224 3.378869 5.344810 6.750477 2.809636 2.180042 3.637806 4.189067 4.412463 1.094919 4.762703 6.497719 7.138830 6.097249 6.729286 6.686236 5.462411 6.855475 6.145039 7.401089 7.728360 8.763772 2.560724 3.084583 2.518176 2.876639 4.220869 1.767484 0.000000 5.081900 5.120728 4.918275 3.932710 2.719407 4.040973 5.236397 2.827606 2.184159 3.189267 4.288738 3.354720 1.093647 4.610878 6.498264 7.371955 5.785284 7.326811 5.423653 3.957744 6.840412 6.458862 5.992845 8.465513 9.376905 3.126328 2.539486 3.081034 2.807318 3.404524 1.764082 1.770900 0.000000 2.038335 4.717461 3.529545 3.728978 4.366939 4.846367 6.831668 4.310693 5.470788 5.132761 3.093503 4.084332 6.773014 4.634359 1.090817 2.169299 4.625908 3.490078 4.708720 6.206113 4.702253 4.746333 6.031501 4.728640 5.089743 4.793437 5.396598 5.722312 5.920004 5.752676 7.601585 7.114956 6.861488 0.000000 2.090676 4.970120 2.326340 4.147219 4.647313 5.775621 7.936090 4.003982 4.928806 5.573940 2.487115 4.652799 6.367434 5.241934 1.089639 2.176946 5.613930 2.796335 5.981976 7.086839 5.584053 5.188150 7.342994 4.219091 4.964497 4.394459 4.954161 4.841782 6.101421 6.402584 7.083538 6.642674 6.736217 1.778419 0.000000 2.649610 3.392976 4.470854 5.301642 4.817195 5.767352 7.576914 4.748501 6.198616 4.921972 3.836545 5.123789 7.245726 3.827506 2.138574 1.093666 3.647644 2.166377 5.759891 6.946412 3.002704 2.832628 6.918930 2.823378 2.909514 4.672892 6.538122 6.391318 5.540571 5.660182 8.227469 7.222733 7.357256 2.474211 3.064078 0.000000 3.357150 4.956663 4.522896 5.953748 5.963026 6.913182 8.848129 5.612710 6.873678 6.372229 4.331332 6.113096 8.130936 5.456389 2.118846 1.095777 5.367037 2.167040 6.835733 8.200148 4.750514 4.487912 8.086570 2.843265 2.971883 5.658167 7.094440 6.859885 6.955019 7.159364 9.003565 8.185613 8.392024 2.456760 2.507362 1.761246 0.000000 4.366156 3.275073 6.449540 4.915875 3.809198 3.477068 4.192780 4.946848 6.274854 3.011251 5.260542 3.957884 6.589644 2.175033 5.139295 5.216348 1.079469 5.962587 3.394135 3.979828 2.262197 3.284655 3.830644 6.563886 6.573382 4.977300 6.537289 7.071863 3.911950 2.824374 7.633213 6.641990 6.056332 4.955742 6.167740 4.339499 5.984220 0.000000 3.356825 4.654300 3.392313 6.114883 5.713810 7.401269 9.514395 4.807766 5.807902 6.187125 3.600813 6.259012 7.020075 5.547311 2.764153 2.159994 6.020946 1.098233 7.780567 8.577974 5.489866 4.619151 9.073619 2.123835 3.250005 4.588840 6.269067 5.452782 6.400263 7.192418 7.782534 6.893296 7.568500 3.768966 2.573799 3.069818 2.514879 6.885440 0.000000 2.634371 2.951057 3.291477 5.465055 4.496684 6.338723 8.344115 3.746695 4.969785 4.681975 2.963482 5.286169 5.956852 3.967431 2.764133 2.158711 4.571552 1.097934 6.851317 7.385023 4.096979 3.063819 8.049557 2.116854 3.216969 3.287124 5.608801 4.825395 4.827940 5.705229 6.851765 5.704719 6.389810 3.769128 3.094775 2.526505 3.069676 5.530061 1.742999 0.000000 4.087146 5.457313 5.737478 2.941853 3.813846 2.155002 3.319652 4.895125 5.815140 4.321368 4.810722 2.769605 6.541327 4.386973 4.587933 5.523788 4.069095 6.693848 1.077293 3.241517 5.090982 5.796401 2.243324 7.815270 8.026682 5.619774 5.462243 6.656154 5.383596 4.137850 7.341807 7.125904 6.016615 3.881381 5.305707 5.138122 6.051406 3.536298 7.230061 6.480860 0.000000 5.613019 5.559280 6.483039 3.776020 3.113162 2.149774 2.139253 4.381055 4.578023 3.140139 5.506346 2.851701 4.207686 4.373373 6.904936 7.793499 4.900684 8.289139 3.246917 1.078935 6.303282 6.577457 3.205247 9.384441 9.937310 4.890162 4.449449 5.667860 3.566795 2.380019 4.826393 4.762200 3.184500 6.806535 7.471664 7.440831 8.714215 4.572005 8.799200 7.535649 4.221001 0.000000 4.836481 3.275494 6.951508 6.665509 5.504738 5.910566 6.928299 6.089492 7.604116 4.743175 5.946637 5.934463 8.124901 3.289428 5.064998 4.335937 2.260358 4.895450 5.774489 6.633052 1.079192 2.177317 6.413783 4.892285 4.470234 5.795411 8.062550 8.102321 5.356420 5.041821 9.214543 7.934354 7.888187 5.093357 6.117636 3.259053 4.886151 2.750899 5.976435 4.765917 5.518185 7.142959 0.000000 4.209671 2.081369 5.706036 6.684851 5.146619 6.582814 8.084396 5.087216 6.506790 4.500393 4.924851 6.042296 7.036277 3.202019 4.563444 3.599147 3.306004 3.222253 6.946447 7.363496 2.241748 1.077619 7.840282 2.991392 3.133573 4.413552 7.234499 6.695598 4.652742 5.268726 8.078958 6.592634 7.139605 5.164002 5.355459 2.970523 4.389761 4.338897 4.257307 2.804228 6.738952 7.559419 2.740790 0.000000 6.623401 7.115636 8.246542 5.080155 5.524313 3.245388 2.156268 6.899181 7.630641 5.557148 7.238927 4.595780 7.897600 5.800837 7.278787 8.056777 5.282742 9.166691 2.200151 3.175745 6.488235 7.445390 1.079096 10.145109 10.229543 7.525137 7.272609 8.632968 6.520660 4.835822 8.616157 8.473536 7.064706 6.601169 8.046272 7.477240 8.606712 4.333988 9.815502 8.842507 2.764236 4.192743 6.780277 8.494179 0.000000 5.044107 4.715577 5.479019 7.940853 6.938373 8.733865 10.642525 6.181342 7.294251 6.898018 5.408030 7.762227 8.176710 5.952583 4.728809 3.532665 6.312743 2.193015 9.136233 9.751887 5.356253 4.271846 10.291705 1.089497 2.085027 5.564689 7.998873 6.975156 6.920268 7.889004 9.017640 7.741558 8.685868 5.641992 4.904980 3.841665 3.841194 7.316955 2.485532 2.502850 8.691463 9.905312 5.671336 3.403523 10.997974 0.000000 6.138362 5.526168 7.206778 9.034900 8.108111 9.462488 11.146747 7.715903 9.043232 7.856384 6.917531 8.772462 9.914885 6.588129 5.578611 4.074624 6.448418 3.516146 9.560905 10.489202 5.160746 4.516505 10.606499 2.108503 1.085640 7.180167 9.663100 8.920791 8.080872 8.681922 10.859846 9.525315 10.231373 6.166891 6.022717 3.944080 4.000170 7.320627 4.134848 4.106089 9.014595 10.823880 4.995068 3.631771 11.120349 2.410466 0.000000 4.908111 4.867242 6.316990 7.686604 7.047838 8.096638 9.778055 6.834251 8.244965 6.932641 5.914753 7.492236 9.234886 5.652549 4.185193 2.690110 5.335422 2.837798 8.031041 9.208573 4.160388 3.843006 9.099510 2.125299 1.085407 6.518806 8.707911 8.263882 7.380179 7.685396 10.209819 9.027347 9.441785 4.567554 4.785285 2.402085 2.505332 6.079958 3.624953 3.576588 7.388596 9.674963 3.948458 3.331015 9.553912 3.073291 1.845173 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3224425 0.1663782 0.1413405 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= 1.03D-06 NBF= 1182 NBsUse= 1182 1.00D-06 EigRej= -1.00D+00 NBFU= 1182 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= 1307 1307 1307 1307 1307 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1165.29521404295 -1165.36807360774 -0.072859564797 -1165.36809932883 -0.000025721082 -1165.36839168606 -0.000292357231 -1165.36843158181 -0.000039895748 -1165.36843730454 -0.000005722739 -1165.36843767681 -0.000000372267 -1165.36843771525 -0.000000038439 -1165.36843771783 -0.000000002583 -1165.36843771830 -0.000000000469 -1165.36843771829 0.000000000013 -1165.36843772 11 1.160083421525e+03 -7.435533338065e+03 2.750466411084e+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. PT56367.300S Wed Jan 12 16:51:55 2022 GINC-BELVIS4 PAULAPLA 12-Jan-2022 0 Single Point pefurazoate CONF364 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1165.3684377 RMSD=4.206e-09 Dipole=-0.63918,-1.0982021,1.956717 Quadrupole=6.1562036,0.8655591,-7.0217627,-17.3993296,-3.7887584,-0.7866469 PG=C01 [X(C18H23N3O4)] 0 -0.2318879618 -1.1509594783 -0.9658196616 0 -0.8688816384 -0.5931818967 2.1152269381 0 -1.94317458 -1.0009298325 -2.4326796883 0 0.649145846 1.3123909709 -2.3089090219 0 -0.4020934154 1.4576545832 -0.2951622842 0 1.7671981596 2.364249884 -0.5999674318 0 3.0691694766 3.9847621555 0.1728696006 0 -1.5967449083 0.7914068497 -0.8487751438 0 -2.4295300368 1.7244513052 -1.7371671521 0 -0.3293224648 1.6014280255 1.1803480873 0 -1.2698348731 -0.5416684255 -1.5341408367 0 0.6273348645 1.6721068622 -1.1404057099 0 -2.9223238739 2.9594694233 -0.9831166033 0 0.0948103922 0.3554738534 1.8742449374 0 0.2041011552 -2.454533457 -1.4603606259 0 0.0373125901 -3.4882611183 -0.3617051498 0 1.2986778526 -0.0896216412 2.3245372788 0 -1.4230309538 -3.7021481017 0.0363543929 0 3.069138953 1.8975213 -0.6889528986 0 1.8307820853 3.6358224963 -0.0848413512 0 1.0729411415 -1.3940859352 2.8791210168 0 -0.2515762059 -1.650809662 2.7239427369 0 3.8501641706 2.9020320696 -0.1929047939 0 -1.6650162319 -4.709018728 1.1259567403 0 -0.7440433829 -5.394420033 1.8040563378 0 -2.2061065049 0.504107477 0.0127794727 0 -1.8360292566 2.0154806922 -2.6069214346 0 -3.2800744674 1.1498452969 -2.1096738274 0 -1.3194228422 1.9082962883 1.5192164942 0 0.3604127686 2.3964414176 1.4414473418 0 -3.5223402373 3.5924923594 -1.6424255118 0 -3.547338902 2.68091345 -0.1283586385 0 -2.091136901 3.5653233938 -0.6114529329 0 1.2532910293 -2.3210712146 -1.7273263736 0 -0.3653330602 -2.7085825477 -2.3539577804 0 0.6261076444 -3.1797049963 0.5067524176 0 0.4710968107 -4.4251228409 -0.7289234648 0 2.2326174746 0.4482904926 2.2640307022 0 -2.0046243426 -3.9990257855 -0.846668251 0 -1.8584358289 -2.7464510661 0.3565482565 0 3.2914181972 0.9175328667 -1.0772500393 0 0.9484489593 4.2404905313 0.0564609559 0 1.8012545213 -2.0510393196 3.3292634777 0 -0.8805000974 -2.4899144938 2.9721787515 0 4.9228894781 2.9118397644 -0.0762293779 0 -2.7145760539 -4.8682588382 1.3710497225 0 -1.0301606972 -6.0973811153 2.5803269616 0 0.3199919805 -5.2868039215 1.6187058849