Gaussian 16 GINC-DEPAZ03 PAULAPLA Optimization pefurazoate CONF612 octanol EM64L-G16RevC.01 11-Jan-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 48 48 92 92 688 (5D, 7F) 6-311+G(d,p) 138 138 C1[X(C18H23N3O4)] C1[X(C18H23N3O4)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 322.2102999999998 0 1 AuxInfo=1/0/N:25,13,24,9,18,16,21,17,23,19,15,22,10,20,14,8,11,12,7,6,5,3,4,2,1/CRV:1.3,3.3,7.3,8.3,9.3,10.3,12.3,14.3,15.3,17.3,18.3,19.2,22.1,23.1/rA:48OOO1O1NNN2CCCC3C3CC3CCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s8;s5;s1s3s8;s4s5s6;s9;s2s10;s1;s15;s14;s16;s6;s6s7;s17;s2s21;s7s19;s18;s24;s8;s9;s9;s10;s10;s13;s13;s13;s15;s15;s16;s16;s17;s18;s18;s19;s20;s21;s22;s23;s24;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-3048778/Gau-10154.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-3048778/" chk=/home/paulapla/almacen/ADAMA/censo_results/pefurazoate/octanol/CONF612/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 CONF612 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 1.3139 1.4377 1.3546 1.3485 1.2051 1.2083 1.4614 1.4655 1.3558 1.419 1.3775 1.3608 1.2991 1.3706 1.5264 1.5295 1.0934 1.5209 1.0911 1.0898 1.4857 1.0874 1.0898 1.0907 1.0901 1.0917 1.3538 1.5103 1.0918 1.0929 1.5299 1.0929 1.0936 1.4274 1.0778 1.4946 1.0923 1.0945 1.3584 1.0772 1.0787 1.3522 1.0781 1.0783 1.0787 1.3279 1.0878 1.0832 1.0844 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 11 14 8 8 10 12 12 19 20 5 5 5 9 9 11 8 8 8 13 13 27 5 5 5 14 14 29 1 1 3 4 4 5 9 9 9 31 31 32 2 2 10 1 1 1 16 16 34 15 15 15 18 18 36 14 14 21 16 16 16 24 24 39 6 6 23 6 6 7 17 17 22 2 2 21 7 7 19 18 18 25 24 24 47 1 2 5 5 5 6 6 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 15 22 10 12 12 19 20 20 23 9 11 26 11 26 26 13 27 28 27 28 28 14 29 30 29 30 30 3 8 8 5 6 6 31 32 33 32 33 33 10 17 17 16 34 35 34 35 35 18 36 37 36 37 37 21 38 38 24 39 40 39 40 40 23 41 41 7 42 42 22 43 43 21 44 44 19 45 45 25 46 46 47 48 48 118.0941 107.7114 117.6151 120.8693 115.0924 128.2969 124.4921 106.9699 105.7858 113.3771 108.9649 108.4917 115.9343 105.4613 103.8837 112.4152 111.7714 107.1571 110.8152 108.5332 105.8082 114.284 108.2816 108.2823 109.1712 110.515 105.9548 124.6408 112.9423 122.2739 125.2199 119.1718 115.5345 113.0204 110.238 111.2532 107.2638 107.5273 107.2829 117.1585 109.688 133.0886 107.9577 109.7377 109.2187 110.345 111.5525 108.017 114.738 109.5164 106.8137 109.6241 109.6393 106.1318 106.3757 126.1886 127.4303 112.9075 110.6031 107.6487 110.1958 108.8572 106.3683 105.1389 122.8557 131.9366 111.5532 122.0484 126.3816 106.0446 127.5209 126.4344 110.1745 116.8053 133.0146 110.5411 121.9256 127.5303 125.2011 115.9623 118.8362 121.4747 121.8768 116.6454 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 15 15 11 11 11 22 22 14 14 10 10 10 12 12 12 8 8 8 12 12 12 8 8 10 10 19 19 20 20 12 12 20 20 12 12 19 19 23 23 20 20 5 5 5 11 11 11 26 26 26 5 5 9 9 26 26 8 8 8 27 27 27 28 28 28 5 5 29 29 30 30 2 2 10 10 1 1 1 34 34 34 35 35 35 15 15 15 36 36 36 37 37 37 14 14 38 38 16 16 39 39 40 40 6 6 41 41 17 17 43 43 18 18 46 46 1 1 1 1 1 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 19 19 19 19 21 21 21 21 24 24 24 24 11 11 15 15 15 14 14 22 22 8 8 8 8 8 8 10 10 10 10 10 10 12 12 12 12 12 12 12 12 19 19 19 19 20 20 20 20 20 20 23 23 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 17 17 17 17 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 21 21 21 21 24 24 24 24 24 24 23 23 23 23 22 22 22 22 25 25 25 25 3 8 16 34 35 10 17 21 44 9 11 26 9 11 26 14 29 30 14 29 30 4 6 4 6 4 5 4 5 23 41 23 41 7 42 7 42 6 42 19 45 13 27 28 13 27 28 13 27 28 1 3 1 3 1 3 31 32 33 31 32 33 31 32 33 2 17 2 17 2 17 21 38 21 38 18 36 37 18 36 37 18 36 37 24 39 40 24 39 40 24 39 40 22 43 22 43 25 46 25 46 25 46 7 45 7 45 2 44 2 44 47 48 47 48 -0.6833 -176.4083 174.3336 54.0304 -64.2038 -176.7641 0.6911 -0.7918 179.952 -48.5289 82.1894 -165.3242 160.9785 -68.3032 44.1832 -70.5037 167.5939 53.136 81.6683 -40.2341 -154.692 148.4767 -34.6885 -2.7133 174.1214 128.9246 -48.1142 -44.6825 138.2788 -174.9938 2.317 -0.4998 176.811 175.7763 -5.6264 1.0184 179.6157 -1.078 -179.6012 0.7449 -178.6776 -57.3731 67.9836 -176.5293 175.4762 -59.1672 56.32 61.1862 -173.4571 -57.9699 -157.2708 26.8889 -27.9505 156.2092 87.236 -88.6043 63.0664 -176.9125 -58.0218 -62.8104 57.2106 176.1013 -178.5848 -58.5638 60.3269 80.6628 -96.0555 -157.924 25.3578 -41.7678 141.5139 -0.3334 -179.5389 176.5656 -2.6399 62.165 -61.5893 -176.112 -177.9138 58.3319 -56.1907 -57.8387 178.407 63.8843 62.6965 -61.3078 -177.1276 -173.6065 62.3891 -53.4307 -57.4745 178.5211 62.7014 -0.1458 179.941 179.0467 -0.8665 -121.3238 58.9054 2.9042 -176.8667 119.1956 -60.5753 -0.1367 179.2452 -177.0996 2.2823 0.5774 179.6694 -179.5082 -0.4162 -178.8258 0.5167 0.939 -179.7184 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2374.9795211087 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= 2.27D-06 NBF= 688 NBsUse= 687 1.00D-06 EigRej= 7.65D-07 NBFU= 687 Berny optimization. local minimum Step number 16 out of a maximum of 258 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00289 0.00371 0.00466 0.00596 0.00623 0.00666 0.00830 0.00902 0.01070 0.01405 0.01532 0.01756 0.01850 0.01883 0.02086 0.02235 0.02288 0.02332 0.02381 0.02452 0.02499 0.02581 0.02645 0.02748 0.03039 0.03049 0.03117 0.03291 0.03440 0.03812 0.04016 0.04400 0.04672 0.04920 0.04943 0.05109 0.05332 0.05448 0.05489 0.05597 0.05674 0.05716 0.06140 0.06802 0.07305 0.08385 0.08584 0.08668 0.09527 0.10343 0.11334 0.12387 0.12419 0.12954 0.13568 0.14494 0.15167 0.15962 0.15987 0.15993 0.15997 0.15999 0.16000 0.16006 0.16015 0.16021 0.16061 0.16287 0.19934 0.20922 0.21876 0.22022 0.22118 0.22318 0.22449 0.22938 0.23239 0.23601 0.23993 0.24188 0.24592 0.24833 0.25072 0.25534 0.25580 0.26491 0.29356 0.29994 0.30348 0.30781 0.31594 0.31920 0.33001 0.33267 0.34125 0.34329 0.34432 0.34480 0.34514 0.34562 0.34582 0.34642 0.34754 0.34772 0.34860 0.34890 0.35008 0.35101 0.35191 0.35391 0.35501 0.35647 0.36137 0.36154 0.36171 0.36229 0.36252 0.36357 0.36818 0.39784 0.41633 0.43748 0.45318 0.47047 0.47105 0.47930 0.48945 0.51021 0.53353 0.54276 0.55868 0.57720 0.60206 0.61913 0.64437 0.82827 0.99887 1.01946 -3.70804655e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 2.50957 2.76098 2.59989 2.58462 2.29141 2.30669 2.79111 2.80575 2.56876 2.71034 2.62784 2.59296 2.47774 2.61861 2.89921 2.90877 2.06107 2.88908 2.06447 2.06190 2.81260 2.05456 2.05720 2.06579 2.06601 2.06818 2.56872 2.86427 2.06234 2.06394 2.91128 2.06861 2.07102 2.71202 2.03856 2.83846 2.06691 2.07272 2.57862 2.03522 2.03835 2.56629 2.03964 2.03570 2.03949 2.51780 2.06025 2.05157 2.05383 2.04848 1.87050 2.06204 2.13394 2.01663 2.24219 2.16907 1.86654 1.84555 1.97880 1.90721 1.88311 2.01088 1.86629 1.80466 1.96509 1.92667 1.86380 1.93995 1.91098 1.85227 1.99701 1.87337 1.88327 1.90504 1.92104 1.88025 2.17422 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2.59294 2.47772 2.61860 2.89919 2.90873 2.06108 2.88908 2.06448 2.06190 2.81259 2.05456 2.05719 2.06578 2.06601 2.06818 2.56870 2.86427 2.06234 2.06394 2.91127 2.06860 2.07103 2.71202 2.03856 2.83845 2.06690 2.07272 2.57862 2.03522 2.03835 2.56627 2.03964 2.03569 2.03949 2.51780 2.06025 2.05157 2.05383 2.04845 1.87049 2.06203 2.13389 2.01660 2.24224 2.16904 1.86654 1.84555 1.97878 1.90727 1.88312 2.01085 1.86622 1.80472 1.96508 1.92669 1.86381 1.93995 1.91097 1.85226 1.99703 1.87337 1.88325 1.90507 1.92104 1.88023 2.17421 1.96107 2.14613 2.18255 2.07553 2.02433 1.95840 1.92392 1.93635 1.88036 1.88050 1.88155 2.03602 1.91372 2.33197 1.87612 1.89610 1.87653 1.94826 1.96325 1.90101 1.99413 1.90302 1.86896 1.90769 1.91939 1.86617 1.86150 2.19423 2.22724 1.97919 1.91444 1.87977 1.91826 1.90121 1.86723 1.83784 2.12814 2.31670 1.94554 2.12043 2.21696 1.85677 2.22348 2.20294 1.92224 2.02530 2.33558 1.92909 2.12380 2.23023 2.18252 2.02128 2.07936 2.12368 2.12090 2.03860 -0.04827 -3.12733 3.04814 0.93735 -1.11742 -3.08160 0.00948 -0.01090 3.14142 -0.87915 1.38984 -2.94248 2.67524 -1.33896 0.61190 -1.24819 2.91828 0.89625 1.50795 -0.60877 -2.63080 2.65310 -0.53167 -0.08564 3.01279 2.23972 -0.86150 -0.77581 2.40615 -3.04288 0.06840 -0.01010 3.10117 3.05815 -0.10583 0.01964 3.13884 -0.02034 -3.13802 0.01363 -3.11708 -0.99840 1.18085 -3.09625 3.06915 -1.03478 0.97130 1.07470 -3.02924 -1.02316 -2.68725 0.51571 -0.43583 2.76712 1.59392 -1.48631 1.07522 -3.11222 -1.02931 -1.09675 0.99900 3.08190 -3.13751 -1.04177 1.04114 1.42581 -1.65007 -2.75821 0.44910 -0.69805 2.50926 -0.00458 -3.12514 3.07465 -0.04591 1.02852 -1.11151 -3.12478 3.10618 0.96615 -1.04712 -1.03385 3.10930 1.09603 1.09075 -1.06110 -3.08738 -3.05495 1.07638 -0.94989 -1.01126 3.12007 1.09379 -0.00207 3.14136 3.11796 -0.02180 -2.08352 1.05037 0.06624 -3.08306 2.10678 -1.04252 -0.00190 3.12798 -3.10846 0.02142 0.00803 3.13627 -3.13536 -0.00713 -3.13321 0.00568 0.01632 -3.12798 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000003 0.001248 0.000268 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.817202e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 2 2 3 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 13 13 13 14 15 15 15 16 16 16 17 17 18 18 18 19 19 20 21 21 22 23 24 24 25 25 11 15 14 22 11 12 8 10 12 12 19 20 20 23 9 11 26 13 27 28 14 29 30 31 32 33 17 16 34 35 18 36 37 21 38 24 39 40 23 41 42 22 43 44 45 25 46 47 48 1.328 1.461 1.3758 1.3677 1.2126 1.2206 1.477 1.4847 1.3593 1.4343 1.3906 1.3721 1.3112 1.3857 1.5342 1.5393 1.0907 1.5288 1.0925 1.0911 1.4884 1.0872 1.0886 1.0932 1.0933 1.0944 1.3593 1.5157 1.0913 1.0922 1.5406 1.0947 1.0959 1.4351 1.0788 1.502 1.0938 1.0968 1.3645 1.077 1.0786 1.358 1.0793 1.0772 1.0793 1.3324 1.0902 1.0856 1.0868 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 11 14 8 8 10 12 12 19 20 5 5 5 9 9 11 8 8 8 13 13 27 5 5 5 14 14 29 1 1 3 4 4 5 9 9 9 31 31 32 2 2 10 1 1 1 16 16 34 15 15 15 18 18 36 14 14 21 16 16 16 24 24 39 6 6 23 6 6 7 17 17 22 2 2 21 7 7 19 18 18 25 24 24 47 1 2 5 5 5 6 6 6 7 8 8 8 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106.9854 105.3002 121.9333 132.7371 111.4707 121.4912 127.0239 106.385 127.395 126.2199 110.1361 116.0424 133.8177 110.529 121.6854 127.7822 125.0485 115.8111 119.1389 121.678 121.5183 116.8036 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -2.749 -179.1623 174.6126 53.6705 -64.0582 -176.5621 0.5328 -0.6145 179.998 -50.3753 79.6281 -168.6013 153.2627 -76.734 35.0367 -71.5254 167.198 51.3424 86.4026 -34.874 -150.7296 152.0187 -30.4505 -4.912 172.6188 128.3213 -49.3694 -44.4491 137.8602 -174.3357 3.9266 -0.5765 177.6858 175.2105 -6.0695 1.1227 179.8427 -1.1636 -179.7965 0.781 -178.5953 -57.2033 67.6582 -177.402 175.8523 -59.2862 55.6536 61.5793 -173.5592 -58.6195 -153.9494 29.5703 -24.9525 158.5672 91.3469 -85.1334 61.592 -178.3309 -58.9883 -62.8518 57.2253 176.5679 -179.7803 -59.7033 59.6393 81.7038 -94.5162 -158.0242 25.7557 -39.985 143.7949 -0.2555 -179.055 176.1577 -2.6418 58.927 -63.6852 -179.0385 177.9702 55.358 -59.9953 -59.2356 178.1522 62.7989 62.4898 -60.7997 -176.8977 -175.0438 61.6667 -54.4313 -57.947 178.7635 62.6654 -0.1195 179.9829 178.6501 -1.2474 -119.3451 60.2089 3.8237 -176.6223 120.7396 -59.7063 -0.1104 179.2182 -178.1025 1.2261 0.4549 179.6921 -179.646 -0.4088 -179.5233 0.3213 0.9363 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0592672168 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 3.312229 0.000000 2.231323 3.097462 0.000000 5.215698 4.355580 3.428017 0.000000 3.576593 3.168693 2.729027 2.277660 0.000000 4.550059 5.184210 3.222900 2.268254 2.347461 0.000000 5.721559 7.086908 4.484876 4.095193 4.490480 2.199613 0.000000 2.373260 3.234509 2.399978 3.537283 1.461369 2.820532 4.579090 0.000000 2.784565 3.449045 3.681143 4.770588 2.497164 4.174136 5.900140 1.526443 0.000000 4.183811 2.424691 3.424730 2.696247 1.465527 3.672177 5.847734 2.503763 2.963452 0.000000 1.313928 2.886927 1.205102 3.906346 2.434671 3.380452 4.790218 1.529461 2.590625 3.197757 0.000000 4.326295 4.066063 2.843744 1.208262 1.355832 1.419025 3.553103 2.450937 3.746079 2.381460 3.040731 0.000000 4.253193 4.603113 4.912766 5.131443 2.993042 4.450935 6.169399 2.532530 1.520909 3.426832 3.927663 4.128266 0.000000 3.992066 1.354556 3.085625 3.197103 2.479068 4.447038 6.470665 3.150257 3.685407 1.485654 3.132174 3.144851 4.555474 0.000000 1.437667 3.944631 2.690282 6.064082 4.773394 5.507630 6.383234 3.721735 4.203360 5.284099 2.360598 5.327638 5.684912 4.761948 0.000000 2.384738 4.985209 4.158611 7.469681 5.957236 6.745393 7.503169 4.729115 4.818429 6.439016 3.617079 6.647210 6.237700 5.980201 1.510349 0.000000 4.863056 2.214325 3.529420 3.339978 3.481376 5.010692 6.874807 4.272124 4.994262 2.605361 3.973691 3.706393 5.872759 1.353808 5.341291 6.653703 0.000000 2.958788 4.822481 4.946201 8.016464 6.273456 7.499855 8.555572 5.072758 4.732482 6.485748 4.216502 7.199136 6.095808 6.009195 2.560407 1.529908 6.790734 0.000000 5.014639 6.041462 4.217961 3.450261 3.010458 1.377543 2.242898 3.162456 4.197624 4.395655 4.051846 2.516771 4.112975 5.410536 6.102853 7.140905 6.164834 7.849775 0.000000 5.065927 5.986649 3.493606 2.899812 3.535334 1.360823 1.299074 3.849496 5.295846 4.786533 3.965828 2.460191 5.717474 5.291709 5.737955 7.011942 5.606924 7.986756 2.200848 0.000000 4.827645 2.214608 3.790966 4.591927 4.490757 6.011592 7.723327 4.922865 5.527415 3.701126 4.248990 4.829147 6.629667 2.227095 4.963994 6.169054 1.427414 6.230465 7.170038 6.480279 0.000000 3.920861 1.348505 3.522929 5.037719 4.292226 6.050285 7.794660 4.363592 4.704463 3.571563 3.638058 4.951063 5.932745 2.182818 4.085081 5.120007 2.220973 4.991708 7.051811 6.640595 1.352153 0.000000 5.692124 7.117865 4.851958 4.339951 4.236813 2.172649 1.370626 4.231656 5.318497 5.649998 4.830611 3.562366 5.308687 6.531211 6.591001 7.580533 7.166013 8.480423 1.358439 2.129548 8.096334 8.019809 0.000000 3.664058 4.498616 5.237954 8.210713 6.648709 8.093393 9.317460 5.680572 5.398054 6.570119 4.714045 7.569525 6.805100 5.801555 3.093951 2.520840 6.387006 1.494622 8.637038 8.580694 5.568982 4.321061 9.355566 0.000000 4.013680 3.823746 5.356420 7.934160 6.376560 8.119874 9.601175 5.612171 5.203375 6.016964 4.829602 7.388881 6.532919 5.177296 3.780015 3.592752 5.759462 2.507087 8.719125 8.747632 4.922650 3.621212 9.591400 1.327925 0.000000 2.788421 4.305196 2.836001 3.836736 2.084387 2.422729 3.836868 1.093389 2.101285 3.399158 2.082618 2.639676 2.721938 4.159975 4.069714 4.983173 5.195276 5.514590 2.396724 3.375331 5.882071 5.375870 3.333444 6.327935 6.429841 0.000000 2.952766 2.749958 3.886285 5.035253 2.848177 4.885889 6.743241 2.180842 1.091119 2.770657 2.872303 4.184422 2.164052 3.217932 4.235608 4.819244 4.546501 4.468688 5.105028 5.997533 4.941341 4.007623 6.269102 4.872570 4.449976 3.033004 0.000000 2.497157 4.062497 3.974465 5.621543 3.400903 4.729211 6.162282 2.121104 1.089779 3.988273 2.778844 4.534568 2.134113 4.530188 3.841364 4.162911 5.792521 4.067062 4.625822 5.707356 6.144135 5.187252 5.566650 4.974517 4.997909 2.368100 1.739543 0.000000 5.221084 3.295177 4.204478 2.430901 2.080838 3.858857 6.031446 3.394778 3.892601 1.087363 4.150593 2.511986 4.049480 2.109626 6.291184 7.495558 2.802951 7.568200 4.594817 4.954773 4.115384 4.280217 5.846626 7.608251 7.000321 4.134175 3.755051 4.952846 0.000000 4.344119 2.615122 4.124945 3.707517 2.082654 4.386435 6.551637 2.704435 2.553099 1.089793 3.608607 3.248298 2.812209 2.128291 5.547410 6.507141 3.375883 6.328700 4.851410 5.601804 4.284999 3.894183 6.165864 6.445109 5.798837 3.616330 2.168471 3.608251 1.738238 0.000000 4.870199 4.552384 5.117192 4.647211 2.741620 4.340738 6.242901 2.848521 2.190953 2.918164 4.305012 3.809614 1.090720 4.234794 6.289934 7.005263 5.495703 6.867554 4.111678 5.684459 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1.076991 3.244386 7.459648 7.235727 2.239768 8.565133 8.429583 2.391314 4.585461 4.144455 4.431521 4.445492 3.103748 4.120741 2.470603 6.524337 7.013975 7.174961 8.385610 6.530576 7.020515 8.573323 0.000000 5.496756 6.057666 3.617792 2.847185 3.903288 2.143011 2.141457 4.361229 5.862485 4.989021 4.315339 2.758396 6.372313 5.281258 6.072236 7.439615 5.351446 8.382105 3.246883 1.078646 6.193661 6.543099 3.205838 8.843298 8.888833 4.013720 6.442902 6.314650 5.073159 5.910895 6.244864 7.458928 6.131601 5.549423 6.280696 7.447218 7.997444 5.143222 8.080716 9.315302 4.221855 0.000000 5.689095 3.275312 4.531102 5.462756 5.506059 6.942519 8.559271 5.971759 6.681820 4.745328 5.156136 5.785432 7.808673 3.288796 5.544182 6.737651 2.259645 6.914315 8.159578 7.298222 1.079329 2.177467 9.032199 6.104792 5.542975 6.851116 6.104721 7.246210 5.064940 5.353872 7.574378 8.447071 8.511031 5.825086 4.591719 7.632938 6.929190 2.749045 7.001506 7.946878 8.408632 6.726706 0.000000 3.990335 2.079623 4.034729 6.186260 5.140259 6.983669 8.688196 4.980920 5.200423 4.492424 4.066119 5.961360 6.526814 3.202726 3.787760 4.593101 3.306643 4.387514 7.897388 7.590728 2.242863 1.077243 8.859687 3.436972 2.802686 5.945726 4.446864 5.488300 5.284529 4.645487 6.607909 6.930010 7.322544 4.502674 2.805029 5.578997 4.877732 4.338770 4.505359 5.377170 7.937497 7.326785 2.743229 0.000000 6.597862 8.177801 6.014092 5.411073 5.212890 3.246501 2.157787 5.075853 5.913643 6.636680 5.839260 4.621859 5.663929 7.618825 7.604921 8.457016 8.321600 9.213530 2.198023 3.175161 9.269792 9.146582 1.079253 10.180752 10.336690 4.075277 6.935442 6.057106 6.806787 7.028986 5.820309 6.541118 4.775877 7.240300 8.284316 7.972307 9.264424 8.334186 8.607740 9.873499 2.757403 4.194329 10.081441 9.793104 0.000000 4.367587 5.045174 5.794006 8.985654 7.382866 8.933643 10.218793 6.472100 6.250337 7.231414 5.403278 8.358344 7.670930 6.378028 3.527684 2.878186 6.854963 2.206987 9.483077 9.457003 5.911866 4.704329 10.238950 1.090237 2.092470 7.135515 5.684902 5.844818 8.250068 7.091686 8.240590 7.766641 8.301536 4.372763 3.131404 3.849997 2.684952 7.901843 3.091064 2.540373 9.463373 9.383239 6.280931 3.755997 10.942377 0.000000 4.821355 3.894072 5.922506 8.337867 6.772534 8.775824 10.472132 6.222928 5.813059 6.156162 5.494189 7.874515 7.062967 5.236724 4.560896 4.494330 5.722171 3.504765 9.398085 9.532945 4.818607 3.571856 10.400706 2.114956 1.085646 7.143760 4.917433 5.771981 7.056148 5.859751 7.379023 7.076494 7.934286 5.554587 3.879141 5.466887 4.723984 6.783732 3.723850 4.116667 9.226636 9.462939 5.269201 2.652477 11.195681 2.433566 0.000000 3.668663 3.186688 5.109797 7.365204 5.486692 7.531715 9.276191 4.788440 4.114840 5.018193 4.371565 6.719517 5.301558 4.487892 3.925823 3.902062 5.369284 2.779701 7.965593 8.432421 4.893666 3.551885 9.018381 2.114340 1.086841 5.681709 3.222286 4.043990 5.999007 4.546104 5.709636 5.256613 6.171627 5.004578 3.581762 4.658595 4.539788 6.429882 2.450632 3.529817 7.673276 8.547329 5.657035 3.030814 9.744139 3.072669 1.850401 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3297732 0.1627659 0.1386441 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 712 712 712 712 712 MxSgAt= 48 MxSgA2= 48. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2351.0400609623 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 -0.0583315933 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 2383.3398514685 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 -0.0620247994 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 2376.7883043226 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 -0.0611725159 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 2355.6514165923 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 -0.0589501030 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 2357.8927304425 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 -0.0593111424 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2354.3017039230 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 -0.0589053862 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 2357.4499765796 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 -0.0592859649 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 2355.4844776966 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 -0.0590750103 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 2355.5579865144 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 -0.0590348537 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 2356.0316999429 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 -0.0590687294 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 2356.1446082928 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 -0.0591012795 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 2356.3444526085 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 -0.0591241002 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 2356.4530171417 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 -0.0591392816 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 2356.4551550680 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 -0.0591394021 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 2356.4526064441 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 -0.0591370431 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= 2.42D-06 NBF= 688 NBsUse= 687 1.00D-06 EigRej= 9.04D-07 NBFU= 687 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 712 712 712 712 712 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1164.60445557241 -1164.82397415229 -0.219518579886 -1165.20150841019 -0.377534257900 -1165.26964533478 -0.068136924581 -1165.28516761159 -0.015522276812 -1165.28584835885 -0.000680747262 -1165.28592104733 -0.000072688480 -1165.28592705777 -0.000006010443 -1165.28592751092 -0.000000453150 -1165.28592760796 -0.000000097036 -1165.28592761244 -0.000000004479 -1165.28592761357 -0.000000001131 -1165.28592761362 -0.000000000050 -1165.28592761380 -0.000000000180 -1165.28592761377 0.000000000031 -1165.28592761 15 1.161115603332e+03 -7.467381952452e+03 2.766059050853e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4954521600 LenX= 4953476932 LenY= 4952967850 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. -2.62619773e+00 -9.36095301e-01 2.17500259e+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 0.001575251 -0.001345498 0.012201239 0.007583902 -0.003994931 0.016323324 -0.001926238 -0.001875916 -0.014448220 -0.011722040 0.006007386 -0.013306338 0.000716368 0.003230890 0.000594541 -0.002201546 -0.000800527 0.001223911 0.013078299 -0.000772788 -0.008539838 0.005679825 -0.001196784 0.005231747 -0.000191580 -0.002856239 0.004219391 -0.009140010 0.003091212 0.004628259 0.001151144 0.005846858 0.003671318 0.003635786 -0.001064581 0.007054849 0.000349309 0.003536628 0.002694336 -0.000612623 0.013872658 -0.001809527 0.001417766 -0.010543383 -0.006815067 0.003824938 -0.001850403 -0.000400471 -0.002926572 0.003592319 -0.006727502 0.000341836 -0.000026066 0.002971809 0.001726041 0.005423657 0.010082770 -0.008003595 -0.006909019 -0.012448593 -0.003561747 -0.001559640 -0.006442356 -0.004910245 -0.015541316 -0.002217114 0.009352709 0.005474527 0.007565565 -0.000188406 -0.002199012 0.000751745 -0.003801292 0.001154509 0.000464745 -0.000978422 -0.000531624 -0.001400386 -0.000948679 -0.000463467 -0.001718506 0.000817520 -0.001679829 -0.000801509 0.000950503 0.000104063 -0.002060335 0.000192240 -0.001911870 -0.000479073 -0.001155371 0.000736816 -0.001291236 -0.000583109 -0.000590581 0.002247986 0.001942552 0.000513051 -0.000759773 0.000132925 0.002528587 -0.000287882 -0.001037553 0.002264024 0.000522620 0.000976400 0.001579069 0.000381161 -0.000181739 -0.001630697 -0.000882664 0.000456313 0.000639802 -0.000077350 -0.000265087 0.001824297 -0.000414287 0.000674927 -0.001438475 0.001063211 -0.001073046 -0.000977849 -0.000187353 -0.001214255 -0.000067301 0.000626117 -0.000342220 -0.000494684 -0.000577267 0.000626887 0.000825375 0.000487098 0.000560515 0.000330699 0.000096653 0.000529097 -0.001392529 -0.001009812 -0.001667927 -0.000552448 -0.000750813 0.000340250 0.001691031 0.000748880 0.016323324 0.004647230 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1165.29012793347 -1165.29012882507 -0.000000891601 -1165.29012882636 -0.000000001294 -1165.29012883869 -0.000000012330 -1165.29012883944 -0.000000000744 -1165.29012883958 -0.000000000139 -1165.29012883964 -0.000000000068 -1165.29012884 7 1.160437822901e+03 -7.429793168926e+03 2.747670309119e+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) PT201064.700S Wed Jan 12 00:26:39 2022 -2.83006351e+00 -1.12903733e+00 1.95677373e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1165.2901288 8.618E-9 5.89E-6 -3.1709906,8.4204946,-5.249504,-5.7237963,12.3193434,15.1645787 C01 [X(C18H23N3O4)] -0.6170418 -1.8284676 3.0641335 0.000007808 0.000007318 -0.000000427 -0.000008573 0.000014887 -0.000002367 -0.000001308 -0.000001087 0.000021303 0.000001874 0.000002868 0.000003235 0.000012407 0.000010911 -0.000004288 0.000001166 0.000002440 0.000006860 -0.000007098 -0.000004209 0.000003616 -0.000020057 -0.000003061 0.000000149 0.000006352 0.000001606 -0.000013719 0.000007075 -0.000004001 -0.000002496 0.000002561 0.000000705 -0.000024417 -0.000005218 -0.000009506 0.000009596 -0.000002228 -0.000008190 -0.000003889 0.000012778 -0.000012179 -0.000001037 -0.000008507 -0.000006985 -0.000000835 -0.000007715 0.000007623 -0.000000827 -0.000004800 0.000011583 0.000006566 -0.000001225 -0.000004581 -0.000009309 -0.000002837 -0.000002732 -0.000000997 0.000005300 0.000006603 0.000010742 -0.000004251 -0.000000124 0.000003197 0.000004921 0.000003439 -0.000003356 0.000007952 -0.000000803 -0.000001706 -0.000002443 0.000000953 -0.000004274 -0.000001187 -0.000003661 0.000001202 0.000006285 -0.000002013 0.000007383 -0.000001207 -0.000004122 0.000003634 0.000000641 -0.000005833 0.000004161 0.000001791 0.000004602 0.000006633 0.000000649 0.000004085 0.000001988 0.000002940 -0.000000152 0.000005029 0.000002558 -0.000002363 0.000003437 0.000003309 -0.000002123 0.000002025 0.000000839 -0.000000249 -0.000000474 -0.000001611 0.000001199 -0.000004501 -0.000002459 -0.000005895 -0.000005240 -0.000002504 -0.000005403 -0.000004281 0.000002464 0.000003852 0.000000233 -0.000001171 -0.000002937 -0.000002030 -0.000003548 -0.000001777 -0.000002050 0.000003179 -0.000000785 0.000005071 0.000003271 0.000001795 -0.000000075 -0.000001712 0.000005719 -0.000000715 -0.000000165 0.000003822 -0.000003312 0.000003468 -0.000003458 0.000003687 -0.000003542 0.000001135 -0.000007836 -0.000002972 0.000001109 -0.000002614 -0.000003253 -0.000000023 -0.000002674 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-DEPAZ03 PAULAPLA Optimization pefurazoate CONF612 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 CONF612 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/CONF612/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 1.328 1.461 1.3758 1.3677 1.2126 1.2206 1.477 1.4847 1.3593 1.4343 1.3906 1.3721 1.3112 1.3857 1.5342 1.5393 1.0907 1.5288 1.0925 1.0911 1.4884 1.0872 1.0886 1.0932 1.0933 1.0944 1.3593 1.5157 1.0913 1.0922 1.5406 1.0947 1.0959 1.4351 1.0788 1.502 1.0938 1.0968 1.3645 1.077 1.0786 1.358 1.0793 1.0772 1.0793 1.3324 1.0902 1.0856 1.0868 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 11 14 8 8 10 12 12 19 20 5 5 5 9 9 11 8 8 8 13 13 27 5 5 5 14 14 29 1 1 3 4 4 5 9 9 9 31 31 32 2 2 10 1 1 1 16 16 34 15 15 15 18 18 36 14 14 21 16 16 16 24 24 39 6 6 23 6 6 7 17 17 22 2 2 21 7 7 19 18 18 25 24 24 47 1 2 5 5 5 6 6 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 15 22 10 12 12 19 20 20 23 9 11 26 11 26 26 13 27 28 27 28 28 14 29 30 29 30 30 3 8 8 5 6 6 31 32 33 32 33 33 10 17 17 16 34 35 34 35 35 18 36 37 36 37 37 21 38 38 24 39 40 39 40 40 23 41 41 7 42 42 22 43 43 21 44 44 19 45 45 25 46 46 47 48 48 117.369 107.1717 118.1459 122.2657 115.5443 128.4683 124.2783 106.9451 105.7419 113.377 109.275 107.8943 115.2147 106.9305 103.3994 112.5913 110.3898 106.7877 111.151 109.491 106.1273 114.4203 107.336 107.9034 109.151 110.0676 107.7301 124.5739 112.3631 122.9611 125.0495 118.9178 115.988 112.2066 110.2327 110.9449 107.7374 107.7451 107.8056 116.655 109.6473 133.6121 107.493 108.64 107.5156 111.629 112.4854 108.9197 114.2532 109.0344 107.0839 109.302 109.9745 106.9247 106.6565 125.7205 127.6106 113.398 109.6878 107.7039 109.9074 108.9328 106.9854 105.3002 121.9333 132.7371 111.4707 121.4912 127.0239 106.385 127.395 126.2199 110.1361 116.0424 133.8177 110.529 121.6854 127.7822 125.0485 115.8111 119.1389 121.678 121.5183 116.8036 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 -2.749 -179.1623 174.6126 53.6705 -64.0582 -176.5621 0.5328 -0.6145 179.998 -50.3753 79.6281 -168.6013 153.2627 -76.734 35.0367 -71.5254 167.198 51.3424 86.4026 -34.874 -150.7296 152.0187 -30.4505 -4.912 172.6188 128.3213 -49.3694 -44.4491 137.8602 -174.3357 3.9266 -0.5765 177.6858 175.2105 -6.0695 1.1227 179.8427 -1.1636 -179.7965 0.781 -178.5953 -57.2033 67.6582 -177.402 175.8523 -59.2862 55.6536 61.5793 -173.5592 -58.6195 -153.9494 29.5703 -24.9525 158.5672 91.3469 -85.1334 61.592 -178.3309 -58.9883 -62.8518 57.2253 176.5679 -179.7803 -59.7033 59.6393 81.7038 -94.5162 -158.0242 25.7557 -39.985 143.7949 -0.2555 -179.055 176.1577 -2.6418 58.927 -63.6852 -179.0385 177.9702 55.358 -59.9953 -59.2356 178.1522 62.7989 62.4898 -60.7997 -176.8977 -175.0438 61.6667 -54.4313 -57.947 178.7635 62.6654 -0.1195 179.9829 178.6501 -1.2474 -119.3451 60.2089 3.8237 -176.6223 120.7396 -59.7063 -0.1104 179.2182 -178.1025 1.2261 0.4549 179.6921 -179.646 -0.4088 -179.5233 0.3213 0.9363 -179.2191 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00199 0.00236 0.00254 0.00286 0.00390 0.00418 0.00442 0.00583 0.00662 0.00754 0.00924 0.01174 0.01234 0.01314 0.01486 0.01668 0.01956 0.02036 0.02277 0.02475 0.02523 0.03128 0.03252 0.03443 0.03734 0.03828 0.03892 0.04036 0.04175 0.04265 0.04393 0.04457 0.04558 0.04594 0.04653 0.04792 0.04855 0.05222 0.05296 0.05506 0.05700 0.05757 0.06043 0.06314 0.06685 0.07183 0.07244 0.07830 0.08542 0.08930 0.09056 0.09491 0.09964 0.10186 0.10303 0.10581 0.10663 0.10665 0.11188 0.11253 0.11613 0.12074 0.12248 0.13163 0.13222 0.14481 0.14589 0.15045 0.16179 0.16378 0.16875 0.18050 0.19200 0.19992 0.20429 0.20931 0.21294 0.21712 0.22246 0.22367 0.23205 0.23491 0.24106 0.24236 0.24554 0.26575 0.26903 0.27729 0.28086 0.29543 0.30098 0.30346 0.31050 0.31157 0.32032 0.32452 0.32649 0.32782 0.32867 0.33080 0.33258 0.33435 0.33506 0.33560 0.33701 0.33834 0.34190 0.34381 0.34407 0.34573 0.34729 0.35052 0.35211 0.35429 0.35463 0.36573 0.36903 0.36981 0.37110 0.37308 0.37441 0.37528 0.37619 0.39922 0.41161 0.42631 0.44008 0.44697 0.45640 0.46160 0.46294 0.54264 0.55196 0.57490 0.61811 0.78881 0.80819 0.84345 Angle between quadratic step and forces= 75.25 degrees. 1 2 0.00052343 0.00000032 0.00000017 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 2.50957 2.76098 2.59989 2.58462 2.29141 2.30669 2.79111 2.80575 2.56876 2.71034 2.62784 2.59296 2.47774 2.61861 2.89921 2.90877 2.06107 2.88908 2.06447 2.06190 2.81260 2.05456 2.05720 2.06579 2.06601 2.06818 2.56872 2.86427 2.06234 2.06394 2.91128 2.06861 2.07102 2.71202 2.03856 2.83846 2.06691 2.07272 2.57862 2.03522 2.03835 2.56629 2.03964 2.03570 2.03949 2.51780 2.06025 2.05157 2.05383 2.04848 1.87050 2.06204 2.13394 2.01663 2.24219 2.16907 1.86654 1.84555 1.97880 1.90721 1.88311 2.01088 1.86629 1.80466 1.96509 1.92667 1.86380 1.93995 1.91098 1.85227 1.99701 1.87337 1.88327 1.90504 1.92104 1.88025 2.17422 1.96111 2.14608 2.18252 2.07551 2.02437 1.95838 1.92392 1.93635 1.88037 1.88051 1.88156 2.03601 1.91371 2.33197 1.87611 1.89613 1.87650 1.94829 1.96324 1.90101 1.99409 1.90301 1.86897 1.90768 1.91942 1.86619 1.86151 2.19424 2.22723 1.97917 1.91441 1.87979 1.91825 1.90124 1.86725 1.83784 2.12814 2.31670 1.94553 2.12042 2.21699 1.85677 2.22346 2.20295 1.92224 2.02532 2.33556 1.92910 2.12381 2.23022 2.18251 2.02128 2.07937 2.12368 2.12089 2.03861 -0.04798 -3.12697 3.04757 0.93673 -1.11803 -3.08159 0.00930 -0.01073 3.14156 -0.87921 1.38977 -2.94265 2.67494 -1.33926 0.61151 -1.24835 2.91816 0.89609 1.50801 -0.60867 -2.63073 2.65323 -0.53146 -0.08573 3.01277 2.23963 -0.86166 -0.77578 2.40611 -3.04273 0.06853 -0.01006 3.10120 3.05800 -0.10593 0.01959 3.13885 -0.02031 -3.13804 0.01363 -3.11708 -0.99839 1.18086 -3.09625 3.06920 -1.03474 0.97134 1.07476 -3.02918 -1.02310 -2.68692 0.51610 -0.43550 2.76752 1.59430 -1.48586 1.07498 -3.11246 -1.02954 -1.09697 0.99877 3.08169 -3.13776 -1.04202 1.04090 1.42600 -1.64962 -2.75804 0.44952 -0.69787 2.50969 -0.00446 -3.12510 3.07453 -0.04611 1.02847 -1.11152 -3.12481 3.10617 0.96618 -1.04712 -1.03386 3.10934 1.09605 1.09065 -1.06116 -3.08745 -3.05509 1.07629 -0.95001 -1.01137 3.12001 1.09372 -0.00209 3.14129 3.11803 -0.02177 -2.08297 1.05084 0.06674 -3.08264 2.10730 -1.04207 -0.00193 3.12795 -3.10847 0.02140 0.00794 3.13622 -3.13541 -0.00713 -3.13327 0.00561 0.01634 -3.12796 -0.00000 0.00000 -0.00001 -0.00000 -0.00002 0.00000 -0.00000 -0.00001 -0.00002 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00000 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-0.00002 0.00000 -0.00001 0.00003 -0.00001 -0.00000 0.00000 -0.00000 0.00004 0.00004 -0.00003 -0.00008 0.00004 -0.00001 0.00004 0.00002 0.00000 -0.00002 -0.00003 0.00002 0.00001 0.00000 0.00002 0.00001 -0.00006 -0.00001 -0.00005 0.00007 0.00002 0.00001 -0.00003 0.00005 0.00001 -0.00001 -0.00002 -0.00002 -0.00002 -0.00000 0.00001 -0.00000 0.00000 -0.00002 0.00002 -0.00002 0.00002 0.00001 0.00004 0.00001 -0.00000 0.00002 -0.00004 -0.00004 -0.00001 0.00002 -0.00001 0.00005 0.00005 -0.00001 -0.00000 -0.00005 -0.00005 0.00000 0.00001 -0.00001 0.00001 0.00002 -0.00003 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00003 -0.00002 -0.00001 0.00000 0.00002 -0.00002 -0.00039 -0.00048 0.00096 0.00100 0.00099 -0.00006 0.00010 -0.00010 -0.00011 0.00010 0.00009 0.00018 0.00020 0.00020 0.00028 0.00010 0.00006 0.00012 0.00001 -0.00003 0.00003 -0.00009 -0.00011 0.00001 -0.00001 0.00007 0.00009 -0.00012 -0.00010 -0.00016 -0.00016 -0.00000 0.00000 0.00016 0.00014 0.00000 -0.00002 -0.00000 0.00002 0.00000 -0.00002 0.00001 0.00004 0.00004 -0.00002 0.00001 0.00000 -0.00000 0.00003 0.00002 -0.00038 -0.00047 -0.00036 -0.00045 -0.00046 -0.00054 0.00017 0.00019 0.00017 0.00012 0.00014 0.00012 0.00018 0.00019 0.00017 -0.00020 -0.00042 -0.00017 -0.00038 -0.00022 -0.00044 -0.00007 0.00002 0.00014 0.00023 0.00001 -0.00006 -0.00001 -0.00003 -0.00010 -0.00005 -0.00003 -0.00009 -0.00005 -0.00000 -0.00008 -0.00004 0.00006 -0.00001 0.00002 0.00000 -0.00007 -0.00004 0.00001 0.00004 -0.00009 -0.00005 -0.00144 -0.00128 -0.00133 -0.00117 -0.00142 -0.00126 -0.00000 0.00002 -0.00000 0.00002 0.00006 0.00007 0.00002 0.00003 0.00017 0.00019 -0.00000 0.00003 0.00002 0.00001 -0.00005 0.00000 -0.00003 -0.00000 -0.00002 -0.00002 -0.00003 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 0.00002 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00004 -0.00000 0.00001 0.00002 -0.00000 -0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00003 0.00001 -0.00002 0.00000 -0.00001 0.00003 -0.00001 -0.00000 0.00000 -0.00000 0.00004 0.00004 -0.00003 -0.00008 0.00004 -0.00001 0.00004 0.00002 0.00000 -0.00002 -0.00003 0.00002 0.00001 0.00000 0.00002 0.00001 -0.00006 -0.00001 -0.00005 0.00007 0.00002 0.00001 -0.00003 0.00005 0.00001 -0.00001 -0.00002 -0.00002 -0.00002 -0.00000 0.00001 -0.00000 0.00000 -0.00002 0.00002 -0.00002 0.00002 0.00001 0.00004 0.00001 -0.00000 0.00002 -0.00004 -0.00004 -0.00001 0.00002 -0.00001 0.00005 0.00005 -0.00001 -0.00000 -0.00005 -0.00005 0.00000 0.00001 -0.00001 0.00001 0.00002 -0.00003 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00003 -0.00002 -0.00001 0.00000 0.00002 -0.00002 -0.00039 -0.00048 0.00096 0.00100 0.00099 -0.00006 0.00010 -0.00010 -0.00011 0.00010 0.00009 0.00018 0.00020 0.00020 0.00028 0.00010 0.00006 0.00012 0.00001 -0.00003 0.00003 -0.00009 -0.00011 0.00001 -0.00001 0.00007 0.00009 -0.00012 -0.00010 -0.00016 -0.00016 -0.00000 0.00000 0.00016 0.00014 0.00000 -0.00002 -0.00000 0.00002 0.00000 -0.00002 0.00001 0.00004 0.00004 -0.00002 0.00001 0.00000 -0.00000 0.00003 0.00002 -0.00038 -0.00047 -0.00036 -0.00045 -0.00046 -0.00054 0.00017 0.00019 0.00017 0.00012 0.00014 0.00012 0.00018 0.00019 0.00017 -0.00020 -0.00042 -0.00017 -0.00038 -0.00022 -0.00044 -0.00007 0.00002 0.00014 0.00023 0.00001 -0.00006 -0.00001 -0.00003 -0.00010 -0.00005 -0.00003 -0.00009 -0.00005 -0.00000 -0.00008 -0.00004 0.00006 -0.00001 0.00002 0.00000 -0.00007 -0.00004 0.00001 0.00004 -0.00009 -0.00005 -0.00144 -0.00128 -0.00133 -0.00117 -0.00142 -0.00126 -0.00000 0.00002 -0.00000 0.00002 0.00006 0.00007 0.00002 0.00003 0.00017 0.00019 -0.00000 0.00003 2.50959 2.76099 2.59984 2.58462 2.29137 2.30669 2.79109 2.80573 2.56873 2.71034 2.62783 2.59295 2.47772 2.61860 2.89919 2.90876 2.06109 2.88908 2.06448 2.06191 2.81260 2.05456 2.05720 2.06579 2.06602 2.06819 2.56871 2.86426 2.06234 2.06394 2.91123 2.06860 2.07104 2.71204 2.03856 2.83846 2.06691 2.07273 2.57864 2.03522 2.03835 2.56629 2.03964 2.03569 2.03949 2.51780 2.06025 2.05157 2.05383 2.04845 1.87051 2.06201 2.13394 2.01661 2.24223 2.16905 1.86654 1.84555 1.97880 1.90725 1.88315 2.01085 1.86621 1.80470 1.96508 1.92671 1.86382 1.93996 1.91095 1.85224 1.99703 1.87337 1.88327 1.90506 1.92105 1.88019 2.17422 1.96105 2.14614 2.18254 2.07551 2.02435 1.95842 1.92393 1.93635 1.88035 1.88049 1.88155 2.03601 1.91372 2.33197 1.87611 1.89610 1.87652 1.94827 1.96326 1.90101 1.99414 1.90302 1.86896 1.90770 1.91938 1.86614 1.86149 2.19426 2.22722 1.97922 1.91447 1.87977 1.91824 1.90118 1.86720 1.83784 2.12815 2.31669 1.94554 2.12044 2.21696 1.85677 2.22346 2.20296 1.92223 2.02531 2.33557 1.92909 2.12382 2.23022 2.18254 2.02127 2.07935 2.12368 2.12092 2.03858 -0.04837 -3.12746 3.04852 0.93772 -1.11703 -3.08165 0.00940 -0.01083 3.14145 -0.87912 1.38987 -2.94247 2.67514 -1.33906 0.61179 -1.24826 2.91822 0.89621 1.50802 -0.60870 -2.63070 2.65313 -0.53157 -0.08572 3.01276 2.23970 -0.86157 -0.77590 2.40601 -3.04290 0.06837 -0.01006 3.10120 3.05816 -0.10579 0.01960 3.13883 -0.02031 -3.13802 0.01364 -3.11709 -0.99837 1.18090 -3.09621 3.06918 -1.03473 0.97134 1.07476 -3.02915 -1.02308 -2.68730 0.51563 -0.43587 2.76707 1.59385 -1.48640 1.07515 -3.11228 -1.02937 -1.09685 0.99891 3.08181 -3.13758 -1.04183 1.04108 1.42580 -1.65004 -2.75821 0.44914 -0.69809 2.50926 -0.00453 -3.12508 3.07467 -0.04588 1.02848 -1.11157 -3.12482 3.10614 0.96608 -1.04716 -1.03388 3.10925 1.09600 1.09065 -1.06123 -3.08749 -3.05503 1.07627 -0.94999 -1.01137 3.11994 1.09368 -0.00208 3.14134 3.11794 -0.02182 -2.08441 1.04956 0.06540 -3.08381 2.10588 -1.04333 -0.00193 3.12797 -3.10848 0.02142 0.00800 3.13629 -3.13539 -0.00711 -3.13311 0.00580 0.01634 -3.12794 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000003 0.003505 0.000523 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.653786e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2356.4526064441 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 -0.0591370431 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 3.302461 0.000000 2.249776 3.100786 0.000000 5.371271 4.481956 3.653137 0.000000 3.597248 3.202342 2.780099 2.289873 0.000000 4.715463 5.299068 3.441144 2.289145 2.369268 0.000000 5.977777 7.244072 4.745407 4.124130 4.532695 2.217867 0.000000 2.385038 3.293101 2.422924 3.588647 1.476994 2.855440 4.642841 0.000000 2.761090 3.551462 3.705096 4.803045 2.516639 4.164820 5.917717 1.534196 0.000000 4.182182 2.438304 3.467855 2.723719 1.484737 3.713308 5.909358 2.540642 3.017934 0.000000 1.328009 2.901738 1.212561 4.055986 2.460037 3.532518 4.993916 1.539256 2.595214 3.217445 0.000000 4.450120 4.164939 3.031360 1.220646 1.359328 1.434252 3.584719 2.484534 3.754941 2.406820 3.164514 0.000000 4.247455 4.710372 4.951315 5.098805 3.014658 4.370437 6.096686 2.548176 1.528836 3.491717 3.945363 4.083672 0.000000 4.006012 1.375802 3.115676 3.290642 2.499377 4.532374 6.583393 3.199403 3.772481 1.488366 3.159019 3.216832 4.644717 0.000000 1.461047 3.867708 2.704912 6.269535 4.806350 5.747138 6.759913 3.753310 4.198349 5.268594 2.383745 5.496719 5.699052 4.737303 0.000000 2.400699 4.917103 4.176494 7.661419 5.988226 6.971123 7.881564 4.761524 4.804340 6.418914 3.641698 6.803206 6.241280 5.959912 1.515708 0.000000 4.890069 2.235649 3.556744 3.460003 3.499460 5.106360 6.994654 4.315040 5.079853 2.618008 4.002569 3.788954 5.959962 1.359306 5.326938 6.646331 0.000000 2.930956 4.753598 4.952050 8.127838 6.227992 7.618186 8.814103 5.034135 4.634440 6.398153 4.203879 7.267175 5.994623 5.965894 2.566926 1.540581 6.787099 0.000000 5.142720 6.139430 4.403271 3.481269 3.053941 1.390596 2.260170 3.187800 4.147097 4.447271 4.175665 2.544066 3.985426 5.493748 6.310643 7.332646 6.262334 7.908867 0.000000 5.314969 6.140743 3.765591 2.919320 3.562043 1.372137 1.311163 3.910049 5.324470 4.836672 4.170460 2.481256 5.661906 5.397340 6.090881 7.358812 5.718628 8.231134 2.220081 0.000000 4.856559 2.234659 3.796246 4.741011 4.517380 6.135693 7.886738 4.974632 5.630025 3.719295 4.276242 4.935553 6.735304 2.241798 4.927238 6.146752 1.435139 6.256522 7.285772 6.637919 0.000000 3.938688 1.367720 3.519252 5.193006 4.333314 6.189592 7.982431 4.431061 4.824040 3.596738 3.665264 5.070628 6.057480 2.207847 4.012700 5.064701 2.236830 4.991421 7.174678 6.824038 1.358023 0.000000 5.881025 7.242933 5.070542 4.372407 4.283857 2.190247 1.385709 4.275403 5.291774 5.708983 4.991406 3.594414 5.195318 6.629900 6.884762 7.868269 7.276777 8.631226 1.364549 2.150628 8.235815 8.173092 0.000000 3.623906 4.336438 5.245149 8.289626 6.538234 8.188499 9.578376 5.593721 5.237490 6.389660 4.682130 7.599044 6.624567 5.678289 3.109016 2.543109 6.330944 1.502046 8.664523 8.825524 5.563604 4.263489 9.490555 0.000000 3.928407 3.624612 5.320611 7.909918 6.168728 8.097308 9.729771 5.441439 4.962665 5.741195 4.740623 7.312116 6.253704 4.995291 3.771013 3.604017 5.674780 2.515925 8.619083 8.871436 4.941955 3.600890 9.591447 1.332364 0.000000 2.823603 4.350679 2.826402 3.833223 2.088305 2.402185 3.845496 1.090670 2.125533 3.430420 2.082538 2.623962 2.761973 4.187296 4.132005 5.061312 5.204218 5.518094 2.405405 3.365378 5.899969 5.420824 3.351089 6.287265 6.298045 0.000000 2.891774 2.846664 3.891129 5.070120 2.843502 4.882779 6.774596 2.171442 1.092473 2.796340 2.852894 4.191206 2.176271 3.295203 4.178812 4.750538 4.630662 4.325918 5.059711 6.039464 5.048176 4.129776 6.251183 4.649066 4.150262 3.040480 0.000000 2.462108 4.153115 3.973349 5.663353 3.419048 4.730689 6.194898 2.123971 1.091109 4.035480 2.768474 4.552201 2.154305 4.606608 3.829538 4.148201 5.866751 3.977856 4.582759 5.751006 6.235743 5.297342 5.549481 4.840389 4.802298 2.395927 1.745345 0.000000 5.223537 3.312338 4.256264 2.400248 2.085307 3.863116 6.048050 3.418535 3.931597 1.087224 4.171724 2.495615 4.095216 2.111637 6.285398 7.482119 2.818834 7.482242 4.624154 4.955199 4.137364 4.307737 5.874362 7.430351 6.724369 4.149134 3.773613 4.988400 0.000000 4.288675 2.603218 4.131776 3.716597 2.093630 4.403463 6.592413 2.722970 2.594596 1.088621 3.590329 3.252769 2.895018 2.124206 5.472108 6.421824 3.387551 6.161944 4.872578 5.634128 4.295345 3.902387 6.197390 6.162459 5.411127 3.652477 2.168296 3.641595 1.757279 0.000000 4.847984 4.637872 5.141791 4.561910 2.733762 4.217313 6.126525 2.841564 2.189902 2.964573 4.304081 3.717330 1.093169 4.301782 6.283131 6.989266 5.562592 6.749344 3.958533 5.579103 6.505901 6.000006 5.271788 7.207063 6.685263 3.177960 2.564988 3.079318 3.330497 2.357332 0.000000 4.816588 5.239166 5.831429 6.126414 4.025407 5.460387 7.131921 3.492153 2.165343 4.277134 4.750722 5.150394 1.093288 5.342518 6.216726 6.540384 6.691062 6.062055 5.008181 6.743926 7.370344 6.573880 6.169667 6.687161 6.265871 3.743495 2.500801 2.490602 4.876260 3.480381 1.765930 0.000000 4.567949 5.523006 5.189955 5.246385 3.350649 4.073181 5.504896 2.802951 2.175172 4.172677 4.228189 4.151036 1.094434 5.375452 6.015183 6.544042 6.630416 6.478855 3.372654 5.290237 7.456038 6.838067 4.452788 7.283005 7.065834 2.571191 3.085080 2.501429 4.693932 3.774474 1.766944 1.767720 0.000000 2.084456 4.543949 2.592362 6.223156 5.045918 5.542042 6.239490 4.059308 4.791603 5.701385 2.621723 5.484759 6.226862 5.199894 1.091342 2.169752 5.641698 3.515232 6.150852 5.643729 5.302534 4.613984 6.530603 4.109109 4.824582 4.224561 4.946121 4.441858 6.644741 6.062833 6.788173 6.856462 6.392185 0.000000 2.070766 3.286779 2.745432 6.191434 4.889244 6.072532 7.265737 4.091053 4.557097 5.072546 2.676248 5.588217 6.081706 4.259194 1.092192 2.180940 4.675142 2.850755 6.808135 6.436371 4.055678 3.128896 7.475411 2.823371 3.284903 4.675949 4.308380 4.389507 6.056953 5.323106 6.526337 6.597550 6.542103 1.776760 0.000000 2.660637 5.638308 4.515447 7.909398 6.185070 6.904386 7.598199 4.831684 4.844832 6.819990 3.884892 6.947630 6.162696 6.566410 2.139601 1.094660 7.339533 2.164844 7.086191 7.251354 6.991245 5.949564 7.501225 3.471307 4.508293 4.906996 5.008291 4.026218 7.873376 6.802645 7.013978 6.448360 6.298020 2.466180 3.069651 0.000000 3.338018 5.573595 4.782106 8.381414 6.872774 7.768972 8.554166 5.720920 5.863870 7.259935 4.467299 7.602798 7.319907 6.643537 2.115286 1.095939 7.164827 2.174392 8.213075 8.025556 6.491381 5.472580 8.667386 2.785951 4.000293 6.013664 5.764661 5.240048 8.303297 7.330544 8.039469 7.628408 7.620629 2.465967 2.497204 1.760071 0.000000 5.733084 3.275062 4.127509 3.106884 3.823586 5.088920 6.900584 4.881452 5.769657 3.022830 4.704437 3.771370 6.485596 2.173395 6.200632 7.581874 1.078758 7.807411 6.313997 5.597423 2.261197 3.284413 7.272060 7.395000 6.753420 5.657542 5.430384 6.622353 2.844520 3.912788 5.961009 7.281194 7.075923 6.392780 5.597570 8.224234 8.090901 0.000000 2.607114 4.409557 4.768915 7.632154 5.576069 7.064808 8.378876 4.348402 3.712853 5.759346 3.820759 6.706873 4.991704 5.544141 2.826839 2.169115 6.535119 1.093762 7.242509 7.817658 6.212240 4.937277 8.052117 2.138052 2.641292 4.846357 3.419646 3.023039 6.840616 5.403817 5.781293 4.993129 5.504499 3.814067 3.204939 2.504993 3.075146 7.537218 0.000000 3.888476 5.821255 5.968897 9.163028 7.213610 8.526897 9.611120 5.954263 5.436728 7.421251 5.197728 8.259630 6.690179 7.042085 3.481221 2.145727 7.878294 1.096835 8.712567 9.121570 7.321186 6.044088 9.375222 2.127975 3.209902 6.344335 5.178552 4.655724 8.506518 7.121309 7.522775 6.636012 7.116369 4.301829 3.846080 2.429575 2.494010 8.902269 1.760761 0.000000 5.206774 6.069471 4.815577 3.854230 2.980351 2.162865 3.320419 3.068772 3.653003 4.246453 4.350567 2.860956 3.155314 5.473463 6.515910 7.424648 6.408304 7.803138 1.076991 3.244386 7.459648 7.235727 2.239768 8.565133 8.429583 2.391314 4.585461 4.144455 4.431521 4.445492 3.103748 4.120741 2.470603 6.524337 7.013975 7.174961 8.385610 6.530576 7.020515 8.573323 0.000000 5.496756 6.057666 3.617792 2.847185 3.903288 2.143011 2.141457 4.361229 5.862485 4.989021 4.315339 2.758396 6.372313 5.281258 6.072236 7.439615 5.351446 8.382105 3.246883 1.078646 6.193661 6.543099 3.205838 8.843298 8.888833 4.013720 6.442902 6.314650 5.073159 5.910895 6.244864 7.458928 6.131601 5.549423 6.280696 7.447218 7.997444 5.143222 8.080716 9.315302 4.221855 0.000000 5.689095 3.275312 4.531102 5.462756 5.506059 6.942519 8.559271 5.971759 6.681820 4.745328 5.156136 5.785432 7.808673 3.288796 5.544182 6.737651 2.259645 6.914315 8.159578 7.298222 1.079329 2.177467 9.032199 6.104792 5.542975 6.851116 6.104721 7.246210 5.064940 5.353872 7.574378 8.447071 8.511031 5.825086 4.591719 7.632938 6.929190 2.749045 7.001506 7.946878 8.408632 6.726706 0.000000 3.990335 2.079623 4.034729 6.186260 5.140259 6.983669 8.688196 4.980920 5.200423 4.492424 4.066119 5.961360 6.526814 3.202726 3.787760 4.593101 3.306643 4.387514 7.897388 7.590728 2.242863 1.077243 8.859687 3.436972 2.802686 5.945726 4.446864 5.488300 5.284529 4.645487 6.607909 6.930010 7.322544 4.502674 2.805029 5.578997 4.877732 4.338770 4.505359 5.377170 7.937497 7.326785 2.743229 0.000000 6.597862 8.177801 6.014092 5.411073 5.212890 3.246501 2.157787 5.075853 5.913643 6.636680 5.839260 4.621859 5.663929 7.618825 7.604921 8.457016 8.321600 9.213530 2.198023 3.175161 9.269792 9.146582 1.079253 10.180752 10.336690 4.075277 6.935442 6.057106 6.806787 7.028986 5.820309 6.541118 4.775877 7.240300 8.284316 7.972307 9.264424 8.334186 8.607740 9.873499 2.757403 4.194329 10.081441 9.793104 0.000000 4.367587 5.045174 5.794006 8.985654 7.382866 8.933643 10.218793 6.472100 6.250337 7.231414 5.403278 8.358344 7.670930 6.378028 3.527684 2.878186 6.854963 2.206987 9.483077 9.457003 5.911866 4.704329 10.238950 1.090237 2.092470 7.135515 5.684902 5.844818 8.250068 7.091686 8.240590 7.766641 8.301536 4.372763 3.131404 3.849997 2.684952 7.901843 3.091064 2.540373 9.463373 9.383239 6.280931 3.755997 10.942377 0.000000 4.821355 3.894072 5.922506 8.337867 6.772534 8.775824 10.472132 6.222928 5.813059 6.156162 5.494189 7.874515 7.062967 5.236724 4.560896 4.494330 5.722171 3.504765 9.398085 9.532945 4.818607 3.571856 10.400706 2.114956 1.085646 7.143760 4.917433 5.771981 7.056148 5.859751 7.379023 7.076494 7.934286 5.554587 3.879141 5.466887 4.723984 6.783732 3.723850 4.116667 9.226636 9.462939 5.269201 2.652477 11.195681 2.433566 0.000000 3.668663 3.186688 5.109797 7.365204 5.486692 7.531715 9.276191 4.788440 4.114840 5.018193 4.371565 6.719517 5.301558 4.487892 3.925823 3.902062 5.369284 2.779701 7.965593 8.432421 4.893666 3.551885 9.018381 2.114340 1.086841 5.681709 3.222286 4.043990 5.999007 4.546104 5.709636 5.256613 6.171627 5.004578 3.581762 4.658595 4.539788 6.429882 2.450632 3.529817 7.673276 8.547329 5.657035 3.030814 9.744139 3.072669 1.850401 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3297732 0.1627659 0.1386441 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= 2.42D-06 NBF= 688 NBsUse= 687 1.00D-06 EigRej= 9.04D-07 NBFU= 687 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 712 712 712 712 712 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1165.29012883960 -1165.29012884 1 1.160437824264e+03 -7.429793195231e+03 2.747670334060e+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. 14872 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= 5.47D-14 1.00D-09 XBig12= 2.07D+02 5.25D+00. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 5.47D-14 1.00D-09 XBig12= 4.07D+01 1.23D+00. 144 vectors produced by pass 2 Test12= 5.47D-14 1.00D-09 XBig12= 3.64D-01 4.79D-02. 144 vectors produced by pass 3 Test12= 5.47D-14 1.00D-09 XBig12= 1.42D-03 3.00D-03. 144 vectors produced by pass 4 Test12= 5.47D-14 1.00D-09 XBig12= 3.24D-06 1.27D-04. 122 vectors produced by pass 5 Test12= 5.47D-14 1.00D-09 XBig12= 6.12D-09 6.82D-06. 41 vectors produced by pass 6 Test12= 5.47D-14 1.00D-09 XBig12= 1.03D-11 2.76D-07. 3 vectors produced by pass 7 Test12= 5.47D-14 1.00D-09 XBig12= 1.58D-14 1.56D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 886 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 320.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 332.384 -9.308 326.052 -3.802 -10.487 303.019 342.085 -1.512 360.713 -8.689 -19.415 344.343 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT169738.100S Wed Jan 12 02:10:32 2022 -2.83006430e+00 -1.12903938e+00 1.95677627e+00 3.32384414e+02 -9.30792671e+00 3.26051931e+02 -3.80207032e+00 -1.04865283e+01 3.03019003e+02 -5.2755 0.0005 0.0006 0.0007 4.5938 10.3762 20.7881 29.6149 34.1899 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/CONF612/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 CONF612 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 2356.4526064441 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 -0.0591370431 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 3.302461 0.000000 2.249776 3.100786 0.000000 5.371271 4.481956 3.653137 0.000000 3.597248 3.202342 2.780099 2.289873 0.000000 4.715463 5.299068 3.441144 2.289145 2.369268 0.000000 5.977777 7.244072 4.745407 4.124130 4.532695 2.217867 0.000000 2.385038 3.293101 2.422924 3.588647 1.476994 2.855440 4.642841 0.000000 2.761090 3.551462 3.705096 4.803045 2.516639 4.164820 5.917717 1.534196 0.000000 4.182182 2.438304 3.467855 2.723719 1.484737 3.713308 5.909358 2.540642 3.017934 0.000000 1.328009 2.901738 1.212561 4.055986 2.460037 3.532518 4.993916 1.539256 2.595214 3.217445 0.000000 4.450120 4.164939 3.031360 1.220646 1.359328 1.434252 3.584719 2.484534 3.754941 2.406820 3.164514 0.000000 4.247455 4.710372 4.951315 5.098805 3.014658 4.370437 6.096686 2.548176 1.528836 3.491717 3.945363 4.083672 0.000000 4.006012 1.375802 3.115676 3.290642 2.499377 4.532374 6.583393 3.199403 3.772481 1.488366 3.159019 3.216832 4.644717 0.000000 1.461047 3.867708 2.704912 6.269535 4.806350 5.747138 6.759913 3.753310 4.198349 5.268594 2.383745 5.496719 5.699052 4.737303 0.000000 2.400699 4.917103 4.176494 7.661419 5.988226 6.971123 7.881564 4.761524 4.804340 6.418914 3.641698 6.803206 6.241280 5.959912 1.515708 0.000000 4.890069 2.235649 3.556744 3.460003 3.499460 5.106360 6.994654 4.315040 5.079853 2.618008 4.002569 3.788954 5.959962 1.359306 5.326938 6.646331 0.000000 2.930956 4.753598 4.952050 8.127838 6.227992 7.618186 8.814103 5.034135 4.634440 6.398153 4.203879 7.267175 5.994623 5.965894 2.566926 1.540581 6.787099 0.000000 5.142720 6.139430 4.403271 3.481269 3.053941 1.390596 2.260170 3.187800 4.147097 4.447271 4.175665 2.544066 3.985426 5.493748 6.310643 7.332646 6.262334 7.908867 0.000000 5.314969 6.140743 3.765591 2.919320 3.562043 1.372137 1.311163 3.910049 5.324470 4.836672 4.170460 2.481256 5.661906 5.397340 6.090881 7.358812 5.718628 8.231134 2.220081 0.000000 4.856559 2.234659 3.796246 4.741011 4.517380 6.135693 7.886738 4.974632 5.630025 3.719295 4.276242 4.935553 6.735304 2.241798 4.927238 6.146752 1.435139 6.256522 7.285772 6.637919 0.000000 3.938688 1.367720 3.519252 5.193006 4.333314 6.189592 7.982431 4.431061 4.824040 3.596738 3.665264 5.070628 6.057480 2.207847 4.012700 5.064701 2.236830 4.991421 7.174678 6.824038 1.358023 0.000000 5.881025 7.242933 5.070542 4.372407 4.283857 2.190247 1.385709 4.275403 5.291774 5.708983 4.991406 3.594414 5.195318 6.629900 6.884762 7.868269 7.276777 8.631226 1.364549 2.150628 8.235815 8.173092 0.000000 3.623906 4.336438 5.245149 8.289626 6.538234 8.188499 9.578376 5.593721 5.237490 6.389660 4.682130 7.599044 6.624567 5.678289 3.109016 2.543109 6.330944 1.502046 8.664523 8.825524 5.563604 4.263489 9.490555 0.000000 3.928407 3.624612 5.320611 7.909918 6.168728 8.097308 9.729771 5.441439 4.962665 5.741195 4.740623 7.312116 6.253704 4.995291 3.771013 3.604017 5.674780 2.515925 8.619083 8.871436 4.941955 3.600890 9.591447 1.332364 0.000000 2.823603 4.350679 2.826402 3.833223 2.088305 2.402185 3.845496 1.090670 2.125533 3.430420 2.082538 2.623962 2.761973 4.187296 4.132005 5.061312 5.204218 5.518094 2.405405 3.365378 5.899969 5.420824 3.351089 6.287265 6.298045 0.000000 2.891774 2.846664 3.891129 5.070120 2.843502 4.882779 6.774596 2.171442 1.092473 2.796340 2.852894 4.191206 2.176271 3.295203 4.178812 4.750538 4.630662 4.325918 5.059711 6.039464 5.048176 4.129776 6.251183 4.649066 4.150262 3.040480 0.000000 2.462108 4.153115 3.973349 5.663353 3.419048 4.730689 6.194898 2.123971 1.091109 4.035480 2.768474 4.552201 2.154305 4.606608 3.829538 4.148201 5.866751 3.977856 4.582759 5.751006 6.235743 5.297342 5.549481 4.840389 4.802298 2.395927 1.745345 0.000000 5.223537 3.312338 4.256264 2.400248 2.085307 3.863116 6.048050 3.418535 3.931597 1.087224 4.171724 2.495615 4.095216 2.111637 6.285398 7.482119 2.818834 7.482242 4.624154 4.955199 4.137364 4.307737 5.874362 7.430351 6.724369 4.149134 3.773613 4.988400 0.000000 4.288675 2.603218 4.131776 3.716597 2.093630 4.403463 6.592413 2.722970 2.594596 1.088621 3.590329 3.252769 2.895018 2.124206 5.472108 6.421824 3.387551 6.161944 4.872578 5.634128 4.295345 3.902387 6.197390 6.162459 5.411127 3.652477 2.168296 3.641595 1.757279 0.000000 4.847984 4.637872 5.141791 4.561910 2.733762 4.217313 6.126525 2.841564 2.189902 2.964573 4.304081 3.717330 1.093169 4.301782 6.283131 6.989266 5.562592 6.749344 3.958533 5.579103 6.505901 6.000006 5.271788 7.207063 6.685263 3.177960 2.564988 3.079318 3.330497 2.357332 0.000000 4.816588 5.239166 5.831429 6.126414 4.025407 5.460387 7.131921 3.492153 2.165343 4.277134 4.750722 5.150394 1.093288 5.342518 6.216726 6.540384 6.691062 6.062055 5.008181 6.743926 7.370344 6.573880 6.169667 6.687161 6.265871 3.743495 2.500801 2.490602 4.876260 3.480381 1.765930 0.000000 4.567949 5.523006 5.189955 5.246385 3.350649 4.073181 5.504896 2.802951 2.175172 4.172677 4.228189 4.151036 1.094434 5.375452 6.015183 6.544042 6.630416 6.478855 3.372654 5.290237 7.456038 6.838067 4.452788 7.283005 7.065834 2.571191 3.085080 2.501429 4.693932 3.774474 1.766944 1.767720 0.000000 2.084456 4.543949 2.592362 6.223156 5.045918 5.542042 6.239490 4.059308 4.791603 5.701385 2.621723 5.484759 6.226862 5.199894 1.091342 2.169752 5.641698 3.515232 6.150852 5.643729 5.302534 4.613984 6.530603 4.109109 4.824582 4.224561 4.946121 4.441858 6.644741 6.062833 6.788173 6.856462 6.392185 0.000000 2.070766 3.286779 2.745432 6.191434 4.889244 6.072532 7.265737 4.091053 4.557097 5.072546 2.676248 5.588217 6.081706 4.259194 1.092192 2.180940 4.675142 2.850755 6.808135 6.436371 4.055678 3.128896 7.475411 2.823371 3.284903 4.675949 4.308380 4.389507 6.056953 5.323106 6.526337 6.597550 6.542103 1.776760 0.000000 2.660637 5.638308 4.515447 7.909398 6.185070 6.904386 7.598199 4.831684 4.844832 6.819990 3.884892 6.947630 6.162696 6.566410 2.139601 1.094660 7.339533 2.164844 7.086191 7.251354 6.991245 5.949564 7.501225 3.471307 4.508293 4.906996 5.008291 4.026218 7.873376 6.802645 7.013978 6.448360 6.298020 2.466180 3.069651 0.000000 3.338018 5.573595 4.782106 8.381414 6.872774 7.768972 8.554166 5.720920 5.863870 7.259935 4.467299 7.602798 7.319907 6.643537 2.115286 1.095939 7.164827 2.174392 8.213075 8.025556 6.491381 5.472580 8.667386 2.785951 4.000293 6.013664 5.764661 5.240048 8.303297 7.330544 8.039469 7.628408 7.620629 2.465967 2.497204 1.760071 0.000000 5.733084 3.275062 4.127509 3.106884 3.823586 5.088920 6.900584 4.881452 5.769657 3.022830 4.704437 3.771370 6.485596 2.173395 6.200632 7.581874 1.078758 7.807411 6.313997 5.597423 2.261197 3.284413 7.272060 7.395000 6.753420 5.657542 5.430384 6.622353 2.844520 3.912788 5.961009 7.281194 7.075923 6.392780 5.597570 8.224234 8.090901 0.000000 2.607114 4.409557 4.768915 7.632154 5.576069 7.064808 8.378876 4.348402 3.712853 5.759346 3.820759 6.706873 4.991704 5.544141 2.826839 2.169115 6.535119 1.093762 7.242509 7.817658 6.212240 4.937277 8.052117 2.138052 2.641292 4.846357 3.419646 3.023039 6.840616 5.403817 5.781293 4.993129 5.504499 3.814067 3.204939 2.504993 3.075146 7.537218 0.000000 3.888476 5.821255 5.968897 9.163028 7.213610 8.526897 9.611120 5.954263 5.436728 7.421251 5.197728 8.259630 6.690179 7.042085 3.481221 2.145727 7.878294 1.096835 8.712567 9.121570 7.321186 6.044088 9.375222 2.127975 3.209902 6.344335 5.178552 4.655724 8.506518 7.121309 7.522775 6.636012 7.116369 4.301829 3.846080 2.429575 2.494010 8.902269 1.760761 0.000000 5.206774 6.069471 4.815577 3.854230 2.980351 2.162865 3.320419 3.068772 3.653003 4.246453 4.350567 2.860956 3.155314 5.473463 6.515910 7.424648 6.408304 7.803138 1.076991 3.244386 7.459648 7.235727 2.239768 8.565133 8.429583 2.391314 4.585461 4.144455 4.431521 4.445492 3.103748 4.120741 2.470603 6.524337 7.013975 7.174961 8.385610 6.530576 7.020515 8.573323 0.000000 5.496756 6.057666 3.617792 2.847185 3.903288 2.143011 2.141457 4.361229 5.862485 4.989021 4.315339 2.758396 6.372313 5.281258 6.072236 7.439615 5.351446 8.382105 3.246883 1.078646 6.193661 6.543099 3.205838 8.843298 8.888833 4.013720 6.442902 6.314650 5.073159 5.910895 6.244864 7.458928 6.131601 5.549423 6.280696 7.447218 7.997444 5.143222 8.080716 9.315302 4.221855 0.000000 5.689095 3.275312 4.531102 5.462756 5.506059 6.942519 8.559271 5.971759 6.681820 4.745328 5.156136 5.785432 7.808673 3.288796 5.544182 6.737651 2.259645 6.914315 8.159578 7.298222 1.079329 2.177467 9.032199 6.104792 5.542975 6.851116 6.104721 7.246210 5.064940 5.353872 7.574378 8.447071 8.511031 5.825086 4.591719 7.632938 6.929190 2.749045 7.001506 7.946878 8.408632 6.726706 0.000000 3.990335 2.079623 4.034729 6.186260 5.140259 6.983669 8.688196 4.980920 5.200423 4.492424 4.066119 5.961360 6.526814 3.202726 3.787760 4.593101 3.306643 4.387514 7.897388 7.590728 2.242863 1.077243 8.859687 3.436972 2.802686 5.945726 4.446864 5.488300 5.284529 4.645487 6.607909 6.930010 7.322544 4.502674 2.805029 5.578997 4.877732 4.338770 4.505359 5.377170 7.937497 7.326785 2.743229 0.000000 6.597862 8.177801 6.014092 5.411073 5.212890 3.246501 2.157787 5.075853 5.913643 6.636680 5.839260 4.621859 5.663929 7.618825 7.604921 8.457016 8.321600 9.213530 2.198023 3.175161 9.269792 9.146582 1.079253 10.180752 10.336690 4.075277 6.935442 6.057106 6.806787 7.028986 5.820309 6.541118 4.775877 7.240300 8.284316 7.972307 9.264424 8.334186 8.607740 9.873499 2.757403 4.194329 10.081441 9.793104 0.000000 4.367587 5.045174 5.794006 8.985654 7.382866 8.933643 10.218793 6.472100 6.250337 7.231414 5.403278 8.358344 7.670930 6.378028 3.527684 2.878186 6.854963 2.206987 9.483077 9.457003 5.911866 4.704329 10.238950 1.090237 2.092470 7.135515 5.684902 5.844818 8.250068 7.091686 8.240590 7.766641 8.301536 4.372763 3.131404 3.849997 2.684952 7.901843 3.091064 2.540373 9.463373 9.383239 6.280931 3.755997 10.942377 0.000000 4.821355 3.894072 5.922506 8.337867 6.772534 8.775824 10.472132 6.222928 5.813059 6.156162 5.494189 7.874515 7.062967 5.236724 4.560896 4.494330 5.722171 3.504765 9.398085 9.532945 4.818607 3.571856 10.400706 2.114956 1.085646 7.143760 4.917433 5.771981 7.056148 5.859751 7.379023 7.076494 7.934286 5.554587 3.879141 5.466887 4.723984 6.783732 3.723850 4.116667 9.226636 9.462939 5.269201 2.652477 11.195681 2.433566 0.000000 3.668663 3.186688 5.109797 7.365204 5.486692 7.531715 9.276191 4.788440 4.114840 5.018193 4.371565 6.719517 5.301558 4.487892 3.925823 3.902062 5.369284 2.779701 7.965593 8.432421 4.893666 3.551885 9.018381 2.114340 1.086841 5.681709 3.222286 4.043990 5.999007 4.546104 5.709636 5.256613 6.171627 5.004578 3.581762 4.658595 4.539788 6.429882 2.450632 3.529817 7.673276 8.547329 5.657035 3.030814 9.744139 3.072669 1.850401 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3297732 0.1627659 0.1386441 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= 2.42D-06 NBF= 688 NBsUse= 687 1.00D-06 EigRej= 9.04D-07 NBFU= 687 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 712 712 712 712 712 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1165.29012883967 -1165.29012884 1 1.160437823562e+03 -7.429793189749e+03 2.747670329280e+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. PT1976S Wed Jan 12 02:11:57 2022 GINC-DEPAZ03 PAULAPLA 12-Jan-2022 0 Wavefunction pefurazoate CONF612 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1165.2901288 RMSD=8.204e-09 Dipole=-0.6170426,-1.828467,3.0641296 Quadrupole=-3.1709876,8.4204903,-5.2495027,-5.7237941,12.3193564,15.1645673 PG=C01 [X(C18H23N3O4)] 0 0.8537142202 -1.6862618306 0.6968594484 0 -2.2894460904 -0.7973705484 0.2103777244 0 0.4306635174 -0.6874197564 -1.2741384568 0 -0.6103522689 2.7464558661 -1.9598443249 0 -0.2559897255 1.6699097947 0.029877481 0 1.5476112168 2.5669138295 -1.2174541551 0 3.5042029264 2.7978560162 -2.2359577686 0 0.6071942992 0.6859389733 0.7141479485 0 0.3117887392 0.5560897019 2.2140257786 0 -1.7237675941 1.574307736 0.2321916622 0 0.5938607444 -0.6363441623 -0.0736962261 0 0.1393976554 2.324527688 -1.0939182479 0 0.439482326 1.8871625127 2.9551604024 0 -2.3634029106 0.4116999731 -0.4419329615 0 0.8870716241 -2.9984696515 0.0552551934 0 1.3302829372 -4.0046317409 1.0986016173 0 -2.9814778896 0.2468705216 -1.641318711 0 0.4172374089 -4.0755067461 2.3374377369 0 2.4165834549 3.114817315 -0.2802001613 0 2.2591812993 2.4129228346 -2.3805163007 0 -3.3078156903 -1.1466065018 -1.7478512291 0 -2.862798779 -1.7326231274 -0.6064616385 0 3.6092443132 3.2481037314 -0.9296531749 0 -0.9838918222 -4.5149470913 2.0214118869 0 -2.080810056 -3.7916362618 2.2422862849 0 1.6398244315 1.024671233 0.6219694254 0 -0.6733162259 0.1105593387 2.3707677792 0 1.0339364912 -0.15570128 2.6169844061 0 -2.1636744145 2.4931631926 -0.1476013198 0 -1.9120246992 1.5347914062 1.3036826973 0 -0.2691142523 2.6341751461 2.5878995232 0 0.2504549568 1.7452285293 4.0225882122 0 1.446823808 2.3007857215 2.8457735621 0 1.5818502372 -2.9581540314 -0.7853899117 0 -0.116197997 -3.2045017137 -0.3240658005 0 2.3507412731 -3.7654480572 1.4144118398 0 1.3697387093 -4.9829043246 0.6061510851 0 -3.1629072584 1.0229766151 -2.3682718335 0 0.3986595594 -3.1029901138 2.8376187511 0 0.8639170906 -4.788992955 3.0406176991 0 2.0936123442 3.3706963674 0.7148503732 0 1.8058822436 1.9999707168 -3.2679097913 0 -3.8057330601 -1.6424486516 -2.5671003817 0 -2.8811988424 -2.7417789593 -0.2300052982 0 4.5327302249 3.6489939436 -0.5407468128 0 -1.081297255 -5.502996229 1.5709802216 0 -3.069939139 -4.1671844237 1.9989475813 0 -2.0275467302 -2.7971976912 2.6775784644 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/CONF612/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 CONF612 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 2356.4526064441 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 -0.0591370431 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 3.302461 0.000000 2.249776 3.100786 0.000000 5.371271 4.481956 3.653137 0.000000 3.597248 3.202342 2.780099 2.289873 0.000000 4.715463 5.299068 3.441144 2.289145 2.369268 0.000000 5.977777 7.244072 4.745407 4.124130 4.532695 2.217867 0.000000 2.385038 3.293101 2.422924 3.588647 1.476994 2.855440 4.642841 0.000000 2.761090 3.551462 3.705096 4.803045 2.516639 4.164820 5.917717 1.534196 0.000000 4.182182 2.438304 3.467855 2.723719 1.484737 3.713308 5.909358 2.540642 3.017934 0.000000 1.328009 2.901738 1.212561 4.055986 2.460037 3.532518 4.993916 1.539256 2.595214 3.217445 0.000000 4.450120 4.164939 3.031360 1.220646 1.359328 1.434252 3.584719 2.484534 3.754941 2.406820 3.164514 0.000000 4.247455 4.710372 4.951315 5.098805 3.014658 4.370437 6.096686 2.548176 1.528836 3.491717 3.945363 4.083672 0.000000 4.006012 1.375802 3.115676 3.290642 2.499377 4.532374 6.583393 3.199403 3.772481 1.488366 3.159019 3.216832 4.644717 0.000000 1.461047 3.867708 2.704912 6.269535 4.806350 5.747138 6.759913 3.753310 4.198349 5.268594 2.383745 5.496719 5.699052 4.737303 0.000000 2.400699 4.917103 4.176494 7.661419 5.988226 6.971123 7.881564 4.761524 4.804340 6.418914 3.641698 6.803206 6.241280 5.959912 1.515708 0.000000 4.890069 2.235649 3.556744 3.460003 3.499460 5.106360 6.994654 4.315040 5.079853 2.618008 4.002569 3.788954 5.959962 1.359306 5.326938 6.646331 0.000000 2.930956 4.753598 4.952050 8.127838 6.227992 7.618186 8.814103 5.034135 4.634440 6.398153 4.203879 7.267175 5.994623 5.965894 2.566926 1.540581 6.787099 0.000000 5.142720 6.139430 4.403271 3.481269 3.053941 1.390596 2.260170 3.187800 4.147097 4.447271 4.175665 2.544066 3.985426 5.493748 6.310643 7.332646 6.262334 7.908867 0.000000 5.314969 6.140743 3.765591 2.919320 3.562043 1.372137 1.311163 3.910049 5.324470 4.836672 4.170460 2.481256 5.661906 5.397340 6.090881 7.358812 5.718628 8.231134 2.220081 0.000000 4.856559 2.234659 3.796246 4.741011 4.517380 6.135693 7.886738 4.974632 5.630025 3.719295 4.276242 4.935553 6.735304 2.241798 4.927238 6.146752 1.435139 6.256522 7.285772 6.637919 0.000000 3.938688 1.367720 3.519252 5.193006 4.333314 6.189592 7.982431 4.431061 4.824040 3.596738 3.665264 5.070628 6.057480 2.207847 4.012700 5.064701 2.236830 4.991421 7.174678 6.824038 1.358023 0.000000 5.881025 7.242933 5.070542 4.372407 4.283857 2.190247 1.385709 4.275403 5.291774 5.708983 4.991406 3.594414 5.195318 6.629900 6.884762 7.868269 7.276777 8.631226 1.364549 2.150628 8.235815 8.173092 0.000000 3.623906 4.336438 5.245149 8.289626 6.538234 8.188499 9.578376 5.593721 5.237490 6.389660 4.682130 7.599044 6.624567 5.678289 3.109016 2.543109 6.330944 1.502046 8.664523 8.825524 5.563604 4.263489 9.490555 0.000000 3.928407 3.624612 5.320611 7.909918 6.168728 8.097308 9.729771 5.441439 4.962665 5.741195 4.740623 7.312116 6.253704 4.995291 3.771013 3.604017 5.674780 2.515925 8.619083 8.871436 4.941955 3.600890 9.591447 1.332364 0.000000 2.823603 4.350679 2.826402 3.833223 2.088305 2.402185 3.845496 1.090670 2.125533 3.430420 2.082538 2.623962 2.761973 4.187296 4.132005 5.061312 5.204218 5.518094 2.405405 3.365378 5.899969 5.420824 3.351089 6.287265 6.298045 0.000000 2.891774 2.846664 3.891129 5.070120 2.843502 4.882779 6.774596 2.171442 1.092473 2.796340 2.852894 4.191206 2.176271 3.295203 4.178812 4.750538 4.630662 4.325918 5.059711 6.039464 5.048176 4.129776 6.251183 4.649066 4.150262 3.040480 0.000000 2.462108 4.153115 3.973349 5.663353 3.419048 4.730689 6.194898 2.123971 1.091109 4.035480 2.768474 4.552201 2.154305 4.606608 3.829538 4.148201 5.866751 3.977856 4.582759 5.751006 6.235743 5.297342 5.549481 4.840389 4.802298 2.395927 1.745345 0.000000 5.223537 3.312338 4.256264 2.400248 2.085307 3.863116 6.048050 3.418535 3.931597 1.087224 4.171724 2.495615 4.095216 2.111637 6.285398 7.482119 2.818834 7.482242 4.624154 4.955199 4.137364 4.307737 5.874362 7.430351 6.724369 4.149134 3.773613 4.988400 0.000000 4.288675 2.603218 4.131776 3.716597 2.093630 4.403463 6.592413 2.722970 2.594596 1.088621 3.590329 3.252769 2.895018 2.124206 5.472108 6.421824 3.387551 6.161944 4.872578 5.634128 4.295345 3.902387 6.197390 6.162459 5.411127 3.652477 2.168296 3.641595 1.757279 0.000000 4.847984 4.637872 5.141791 4.561910 2.733762 4.217313 6.126525 2.841564 2.189902 2.964573 4.304081 3.717330 1.093169 4.301782 6.283131 6.989266 5.562592 6.749344 3.958533 5.579103 6.505901 6.000006 5.271788 7.207063 6.685263 3.177960 2.564988 3.079318 3.330497 2.357332 0.000000 4.816588 5.239166 5.831429 6.126414 4.025407 5.460387 7.131921 3.492153 2.165343 4.277134 4.750722 5.150394 1.093288 5.342518 6.216726 6.540384 6.691062 6.062055 5.008181 6.743926 7.370344 6.573880 6.169667 6.687161 6.265871 3.743495 2.500801 2.490602 4.876260 3.480381 1.765930 0.000000 4.567949 5.523006 5.189955 5.246385 3.350649 4.073181 5.504896 2.802951 2.175172 4.172677 4.228189 4.151036 1.094434 5.375452 6.015183 6.544042 6.630416 6.478855 3.372654 5.290237 7.456038 6.838067 4.452788 7.283005 7.065834 2.571191 3.085080 2.501429 4.693932 3.774474 1.766944 1.767720 0.000000 2.084456 4.543949 2.592362 6.223156 5.045918 5.542042 6.239490 4.059308 4.791603 5.701385 2.621723 5.484759 6.226862 5.199894 1.091342 2.169752 5.641698 3.515232 6.150852 5.643729 5.302534 4.613984 6.530603 4.109109 4.824582 4.224561 4.946121 4.441858 6.644741 6.062833 6.788173 6.856462 6.392185 0.000000 2.070766 3.286779 2.745432 6.191434 4.889244 6.072532 7.265737 4.091053 4.557097 5.072546 2.676248 5.588217 6.081706 4.259194 1.092192 2.180940 4.675142 2.850755 6.808135 6.436371 4.055678 3.128896 7.475411 2.823371 3.284903 4.675949 4.308380 4.389507 6.056953 5.323106 6.526337 6.597550 6.542103 1.776760 0.000000 2.660637 5.638308 4.515447 7.909398 6.185070 6.904386 7.598199 4.831684 4.844832 6.819990 3.884892 6.947630 6.162696 6.566410 2.139601 1.094660 7.339533 2.164844 7.086191 7.251354 6.991245 5.949564 7.501225 3.471307 4.508293 4.906996 5.008291 4.026218 7.873376 6.802645 7.013978 6.448360 6.298020 2.466180 3.069651 0.000000 3.338018 5.573595 4.782106 8.381414 6.872774 7.768972 8.554166 5.720920 5.863870 7.259935 4.467299 7.602798 7.319907 6.643537 2.115286 1.095939 7.164827 2.174392 8.213075 8.025556 6.491381 5.472580 8.667386 2.785951 4.000293 6.013664 5.764661 5.240048 8.303297 7.330544 8.039469 7.628408 7.620629 2.465967 2.497204 1.760071 0.000000 5.733084 3.275062 4.127509 3.106884 3.823586 5.088920 6.900584 4.881452 5.769657 3.022830 4.704437 3.771370 6.485596 2.173395 6.200632 7.581874 1.078758 7.807411 6.313997 5.597423 2.261197 3.284413 7.272060 7.395000 6.753420 5.657542 5.430384 6.622353 2.844520 3.912788 5.961009 7.281194 7.075923 6.392780 5.597570 8.224234 8.090901 0.000000 2.607114 4.409557 4.768915 7.632154 5.576069 7.064808 8.378876 4.348402 3.712853 5.759346 3.820759 6.706873 4.991704 5.544141 2.826839 2.169115 6.535119 1.093762 7.242509 7.817658 6.212240 4.937277 8.052117 2.138052 2.641292 4.846357 3.419646 3.023039 6.840616 5.403817 5.781293 4.993129 5.504499 3.814067 3.204939 2.504993 3.075146 7.537218 0.000000 3.888476 5.821255 5.968897 9.163028 7.213610 8.526897 9.611120 5.954263 5.436728 7.421251 5.197728 8.259630 6.690179 7.042085 3.481221 2.145727 7.878294 1.096835 8.712567 9.121570 7.321186 6.044088 9.375222 2.127975 3.209902 6.344335 5.178552 4.655724 8.506518 7.121309 7.522775 6.636012 7.116369 4.301829 3.846080 2.429575 2.494010 8.902269 1.760761 0.000000 5.206774 6.069471 4.815577 3.854230 2.980351 2.162865 3.320419 3.068772 3.653003 4.246453 4.350567 2.860956 3.155314 5.473463 6.515910 7.424648 6.408304 7.803138 1.076991 3.244386 7.459648 7.235727 2.239768 8.565133 8.429583 2.391314 4.585461 4.144455 4.431521 4.445492 3.103748 4.120741 2.470603 6.524337 7.013975 7.174961 8.385610 6.530576 7.020515 8.573323 0.000000 5.496756 6.057666 3.617792 2.847185 3.903288 2.143011 2.141457 4.361229 5.862485 4.989021 4.315339 2.758396 6.372313 5.281258 6.072236 7.439615 5.351446 8.382105 3.246883 1.078646 6.193661 6.543099 3.205838 8.843298 8.888833 4.013720 6.442902 6.314650 5.073159 5.910895 6.244864 7.458928 6.131601 5.549423 6.280696 7.447218 7.997444 5.143222 8.080716 9.315302 4.221855 0.000000 5.689095 3.275312 4.531102 5.462756 5.506059 6.942519 8.559271 5.971759 6.681820 4.745328 5.156136 5.785432 7.808673 3.288796 5.544182 6.737651 2.259645 6.914315 8.159578 7.298222 1.079329 2.177467 9.032199 6.104792 5.542975 6.851116 6.104721 7.246210 5.064940 5.353872 7.574378 8.447071 8.511031 5.825086 4.591719 7.632938 6.929190 2.749045 7.001506 7.946878 8.408632 6.726706 0.000000 3.990335 2.079623 4.034729 6.186260 5.140259 6.983669 8.688196 4.980920 5.200423 4.492424 4.066119 5.961360 6.526814 3.202726 3.787760 4.593101 3.306643 4.387514 7.897388 7.590728 2.242863 1.077243 8.859687 3.436972 2.802686 5.945726 4.446864 5.488300 5.284529 4.645487 6.607909 6.930010 7.322544 4.502674 2.805029 5.578997 4.877732 4.338770 4.505359 5.377170 7.937497 7.326785 2.743229 0.000000 6.597862 8.177801 6.014092 5.411073 5.212890 3.246501 2.157787 5.075853 5.913643 6.636680 5.839260 4.621859 5.663929 7.618825 7.604921 8.457016 8.321600 9.213530 2.198023 3.175161 9.269792 9.146582 1.079253 10.180752 10.336690 4.075277 6.935442 6.057106 6.806787 7.028986 5.820309 6.541118 4.775877 7.240300 8.284316 7.972307 9.264424 8.334186 8.607740 9.873499 2.757403 4.194329 10.081441 9.793104 0.000000 4.367587 5.045174 5.794006 8.985654 7.382866 8.933643 10.218793 6.472100 6.250337 7.231414 5.403278 8.358344 7.670930 6.378028 3.527684 2.878186 6.854963 2.206987 9.483077 9.457003 5.911866 4.704329 10.238950 1.090237 2.092470 7.135515 5.684902 5.844818 8.250068 7.091686 8.240590 7.766641 8.301536 4.372763 3.131404 3.849997 2.684952 7.901843 3.091064 2.540373 9.463373 9.383239 6.280931 3.755997 10.942377 0.000000 4.821355 3.894072 5.922506 8.337867 6.772534 8.775824 10.472132 6.222928 5.813059 6.156162 5.494189 7.874515 7.062967 5.236724 4.560896 4.494330 5.722171 3.504765 9.398085 9.532945 4.818607 3.571856 10.400706 2.114956 1.085646 7.143760 4.917433 5.771981 7.056148 5.859751 7.379023 7.076494 7.934286 5.554587 3.879141 5.466887 4.723984 6.783732 3.723850 4.116667 9.226636 9.462939 5.269201 2.652477 11.195681 2.433566 0.000000 3.668663 3.186688 5.109797 7.365204 5.486692 7.531715 9.276191 4.788440 4.114840 5.018193 4.371565 6.719517 5.301558 4.487892 3.925823 3.902062 5.369284 2.779701 7.965593 8.432421 4.893666 3.551885 9.018381 2.114340 1.086841 5.681709 3.222286 4.043990 5.999007 4.546104 5.709636 5.256613 6.171627 5.004578 3.581762 4.658595 4.539788 6.429882 2.450632 3.529817 7.673276 8.547329 5.657035 3.030814 9.744139 3.072669 1.850401 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3297732 0.1627659 0.1386441 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= 2.42D-06 NBF= 688 NBsUse= 687 1.00D-06 EigRej= 9.04D-07 NBFU= 687 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 712 712 712 712 712 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1165.29012883967 -1165.29012884 1 1.160437823562e+03 -7.429793189749e+03 2.747670329280e+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 4.7827 259.23 0.0155 0.000 92 93 0.69827 -1165.11436787 2 Singlet-A 5.1199 242.16 0.0536 0.000 91 93 0.68909 3 Singlet-A 5.3938 229.87 0.0004 0.000 92 95 0.64245 92 96 0.19271 4 Singlet-A 5.6109 220.97 0.2696 0.000 89 93 -0.23761 92 94 0.59825 92 96 -0.17550 92 97 -0.13983 5 Singlet-A 5.6847 218.10 0.0196 0.000 83 93 0.18677 87 93 -0.22034 88 93 -0.19906 89 93 0.44543 92 94 0.16670 92 95 0.17765 92 96 -0.19494 6 Singlet-A 5.7461 215.77 0.0511 0.000 83 93 0.11730 86 93 0.11068 87 93 -0.25848 88 93 -0.26214 91 95 -0.10633 92 94 0.10923 92 95 -0.16486 92 96 0.47545 7 Singlet-A 5.7766 214.63 0.0151 0.000 85 93 -0.14151 85 95 0.14369 86 93 -0.14647 86 95 0.10225 87 93 0.18127 88 93 0.21059 89 93 0.23703 89 95 -0.17061 90 93 0.17372 92 94 0.19183 92 96 0.39298 8 Singlet-A 5.8192 213.06 0.0182 0.000 92 94 0.15964 92 97 0.60361 92 99 0.24014 92 101 -0.13310 9 Singlet-A 5.8524 211.85 0.0000 0.000 89 93 -0.14156 90 93 0.66622 10 Singlet-A 5.9003 210.13 0.0140 0.000 91 95 0.63163 91 96 0.15374 PT62979.300S Wed Jan 12 02:50:00 2022 GINC-DEPAZ03 PAULAPLA 12-Jan-2022 0 Electronic spectrum pefurazoate CONF612 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1165.2901288 RMSD=8.217e-09 PG=C01 [X(C18H23N3O4)] 0 0.8537142202 -1.6862618306 0.6968594484 0 -2.2894460904 -0.7973705484 0.2103777244 0 0.4306635174 -0.6874197564 -1.2741384568 0 -0.6103522689 2.7464558661 -1.9598443249 0 -0.2559897255 1.6699097947 0.029877481 0 1.5476112168 2.5669138295 -1.2174541551 0 3.5042029264 2.7978560162 -2.2359577686 0 0.6071942992 0.6859389733 0.7141479485 0 0.3117887392 0.5560897019 2.2140257786 0 -1.7237675941 1.574307736 0.2321916622 0 0.5938607444 -0.6363441623 -0.0736962261 0 0.1393976554 2.324527688 -1.0939182479 0 0.439482326 1.8871625127 2.9551604024 0 -2.3634029106 0.4116999731 -0.4419329615 0 0.8870716241 -2.9984696515 0.0552551934 0 1.3302829372 -4.0046317409 1.0986016173 0 -2.9814778896 0.2468705216 -1.641318711 0 0.4172374089 -4.0755067461 2.3374377369 0 2.4165834549 3.114817315 -0.2802001613 0 2.2591812993 2.4129228346 -2.3805163007 0 -3.3078156903 -1.1466065018 -1.7478512291 0 -2.862798779 -1.7326231274 -0.6064616385 0 3.6092443132 3.2481037314 -0.9296531749 0 -0.9838918222 -4.5149470913 2.0214118869 0 -2.080810056 -3.7916362618 2.2422862849 0 1.6398244315 1.024671233 0.6219694254 0 -0.6733162259 0.1105593387 2.3707677792 0 1.0339364912 -0.15570128 2.6169844061 0 -2.1636744145 2.4931631926 -0.1476013198 0 -1.9120246992 1.5347914062 1.3036826973 0 -0.2691142523 2.6341751461 2.5878995232 0 0.2504549568 1.7452285293 4.0225882122 0 1.446823808 2.3007857215 2.8457735621 0 1.5818502372 -2.9581540314 -0.7853899117 0 -0.116197997 -3.2045017137 -0.3240658005 0 2.3507412731 -3.7654480572 1.4144118398 0 1.3697387093 -4.9829043246 0.6061510851 0 -3.1629072584 1.0229766151 -2.3682718335 0 0.3986595594 -3.1029901138 2.8376187511 0 0.8639170906 -4.788992955 3.0406176991 0 2.0936123442 3.3706963674 0.7148503732 0 1.8058822436 1.9999707168 -3.2679097913 0 -3.8057330601 -1.6424486516 -2.5671003817 0 -2.8811988424 -2.7417789593 -0.2300052982 0 4.5327302249 3.6489939436 -0.5407468128 0 -1.081297255 -5.502996229 1.5709802216 0 -3.069939139 -4.1671844237 1.9989475813 0 -2.0275467302 -2.7971976912 2.6775784644 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/CONF612/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 CONF612 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 2356.4526064441 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 -0.0591370431 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 3.302461 0.000000 2.249776 3.100786 0.000000 5.371271 4.481956 3.653137 0.000000 3.597248 3.202342 2.780099 2.289873 0.000000 4.715463 5.299068 3.441144 2.289145 2.369268 0.000000 5.977777 7.244072 4.745407 4.124130 4.532695 2.217867 0.000000 2.385038 3.293101 2.422924 3.588647 1.476994 2.855440 4.642841 0.000000 2.761090 3.551462 3.705096 4.803045 2.516639 4.164820 5.917717 1.534196 0.000000 4.182182 2.438304 3.467855 2.723719 1.484737 3.713308 5.909358 2.540642 3.017934 0.000000 1.328009 2.901738 1.212561 4.055986 2.460037 3.532518 4.993916 1.539256 2.595214 3.217445 0.000000 4.450120 4.164939 3.031360 1.220646 1.359328 1.434252 3.584719 2.484534 3.754941 2.406820 3.164514 0.000000 4.247455 4.710372 4.951315 5.098805 3.014658 4.370437 6.096686 2.548176 1.528836 3.491717 3.945363 4.083672 0.000000 4.006012 1.375802 3.115676 3.290642 2.499377 4.532374 6.583393 3.199403 3.772481 1.488366 3.159019 3.216832 4.644717 0.000000 1.461047 3.867708 2.704912 6.269535 4.806350 5.747138 6.759913 3.753310 4.198349 5.268594 2.383745 5.496719 5.699052 4.737303 0.000000 2.400699 4.917103 4.176494 7.661419 5.988226 6.971123 7.881564 4.761524 4.804340 6.418914 3.641698 6.803206 6.241280 5.959912 1.515708 0.000000 4.890069 2.235649 3.556744 3.460003 3.499460 5.106360 6.994654 4.315040 5.079853 2.618008 4.002569 3.788954 5.959962 1.359306 5.326938 6.646331 0.000000 2.930956 4.753598 4.952050 8.127838 6.227992 7.618186 8.814103 5.034135 4.634440 6.398153 4.203879 7.267175 5.994623 5.965894 2.566926 1.540581 6.787099 0.000000 5.142720 6.139430 4.403271 3.481269 3.053941 1.390596 2.260170 3.187800 4.147097 4.447271 4.175665 2.544066 3.985426 5.493748 6.310643 7.332646 6.262334 7.908867 0.000000 5.314969 6.140743 3.765591 2.919320 3.562043 1.372137 1.311163 3.910049 5.324470 4.836672 4.170460 2.481256 5.661906 5.397340 6.090881 7.358812 5.718628 8.231134 2.220081 0.000000 4.856559 2.234659 3.796246 4.741011 4.517380 6.135693 7.886738 4.974632 5.630025 3.719295 4.276242 4.935553 6.735304 2.241798 4.927238 6.146752 1.435139 6.256522 7.285772 6.637919 0.000000 3.938688 1.367720 3.519252 5.193006 4.333314 6.189592 7.982431 4.431061 4.824040 3.596738 3.665264 5.070628 6.057480 2.207847 4.012700 5.064701 2.236830 4.991421 7.174678 6.824038 1.358023 0.000000 5.881025 7.242933 5.070542 4.372407 4.283857 2.190247 1.385709 4.275403 5.291774 5.708983 4.991406 3.594414 5.195318 6.629900 6.884762 7.868269 7.276777 8.631226 1.364549 2.150628 8.235815 8.173092 0.000000 3.623906 4.336438 5.245149 8.289626 6.538234 8.188499 9.578376 5.593721 5.237490 6.389660 4.682130 7.599044 6.624567 5.678289 3.109016 2.543109 6.330944 1.502046 8.664523 8.825524 5.563604 4.263489 9.490555 0.000000 3.928407 3.624612 5.320611 7.909918 6.168728 8.097308 9.729771 5.441439 4.962665 5.741195 4.740623 7.312116 6.253704 4.995291 3.771013 3.604017 5.674780 2.515925 8.619083 8.871436 4.941955 3.600890 9.591447 1.332364 0.000000 2.823603 4.350679 2.826402 3.833223 2.088305 2.402185 3.845496 1.090670 2.125533 3.430420 2.082538 2.623962 2.761973 4.187296 4.132005 5.061312 5.204218 5.518094 2.405405 3.365378 5.899969 5.420824 3.351089 6.287265 6.298045 0.000000 2.891774 2.846664 3.891129 5.070120 2.843502 4.882779 6.774596 2.171442 1.092473 2.796340 2.852894 4.191206 2.176271 3.295203 4.178812 4.750538 4.630662 4.325918 5.059711 6.039464 5.048176 4.129776 6.251183 4.649066 4.150262 3.040480 0.000000 2.462108 4.153115 3.973349 5.663353 3.419048 4.730689 6.194898 2.123971 1.091109 4.035480 2.768474 4.552201 2.154305 4.606608 3.829538 4.148201 5.866751 3.977856 4.582759 5.751006 6.235743 5.297342 5.549481 4.840389 4.802298 2.395927 1.745345 0.000000 5.223537 3.312338 4.256264 2.400248 2.085307 3.863116 6.048050 3.418535 3.931597 1.087224 4.171724 2.495615 4.095216 2.111637 6.285398 7.482119 2.818834 7.482242 4.624154 4.955199 4.137364 4.307737 5.874362 7.430351 6.724369 4.149134 3.773613 4.988400 0.000000 4.288675 2.603218 4.131776 3.716597 2.093630 4.403463 6.592413 2.722970 2.594596 1.088621 3.590329 3.252769 2.895018 2.124206 5.472108 6.421824 3.387551 6.161944 4.872578 5.634128 4.295345 3.902387 6.197390 6.162459 5.411127 3.652477 2.168296 3.641595 1.757279 0.000000 4.847984 4.637872 5.141791 4.561910 2.733762 4.217313 6.126525 2.841564 2.189902 2.964573 4.304081 3.717330 1.093169 4.301782 6.283131 6.989266 5.562592 6.749344 3.958533 5.579103 6.505901 6.000006 5.271788 7.207063 6.685263 3.177960 2.564988 3.079318 3.330497 2.357332 0.000000 4.816588 5.239166 5.831429 6.126414 4.025407 5.460387 7.131921 3.492153 2.165343 4.277134 4.750722 5.150394 1.093288 5.342518 6.216726 6.540384 6.691062 6.062055 5.008181 6.743926 7.370344 6.573880 6.169667 6.687161 6.265871 3.743495 2.500801 2.490602 4.876260 3.480381 1.765930 0.000000 4.567949 5.523006 5.189955 5.246385 3.350649 4.073181 5.504896 2.802951 2.175172 4.172677 4.228189 4.151036 1.094434 5.375452 6.015183 6.544042 6.630416 6.478855 3.372654 5.290237 7.456038 6.838067 4.452788 7.283005 7.065834 2.571191 3.085080 2.501429 4.693932 3.774474 1.766944 1.767720 0.000000 2.084456 4.543949 2.592362 6.223156 5.045918 5.542042 6.239490 4.059308 4.791603 5.701385 2.621723 5.484759 6.226862 5.199894 1.091342 2.169752 5.641698 3.515232 6.150852 5.643729 5.302534 4.613984 6.530603 4.109109 4.824582 4.224561 4.946121 4.441858 6.644741 6.062833 6.788173 6.856462 6.392185 0.000000 2.070766 3.286779 2.745432 6.191434 4.889244 6.072532 7.265737 4.091053 4.557097 5.072546 2.676248 5.588217 6.081706 4.259194 1.092192 2.180940 4.675142 2.850755 6.808135 6.436371 4.055678 3.128896 7.475411 2.823371 3.284903 4.675949 4.308380 4.389507 6.056953 5.323106 6.526337 6.597550 6.542103 1.776760 0.000000 2.660637 5.638308 4.515447 7.909398 6.185070 6.904386 7.598199 4.831684 4.844832 6.819990 3.884892 6.947630 6.162696 6.566410 2.139601 1.094660 7.339533 2.164844 7.086191 7.251354 6.991245 5.949564 7.501225 3.471307 4.508293 4.906996 5.008291 4.026218 7.873376 6.802645 7.013978 6.448360 6.298020 2.466180 3.069651 0.000000 3.338018 5.573595 4.782106 8.381414 6.872774 7.768972 8.554166 5.720920 5.863870 7.259935 4.467299 7.602798 7.319907 6.643537 2.115286 1.095939 7.164827 2.174392 8.213075 8.025556 6.491381 5.472580 8.667386 2.785951 4.000293 6.013664 5.764661 5.240048 8.303297 7.330544 8.039469 7.628408 7.620629 2.465967 2.497204 1.760071 0.000000 5.733084 3.275062 4.127509 3.106884 3.823586 5.088920 6.900584 4.881452 5.769657 3.022830 4.704437 3.771370 6.485596 2.173395 6.200632 7.581874 1.078758 7.807411 6.313997 5.597423 2.261197 3.284413 7.272060 7.395000 6.753420 5.657542 5.430384 6.622353 2.844520 3.912788 5.961009 7.281194 7.075923 6.392780 5.597570 8.224234 8.090901 0.000000 2.607114 4.409557 4.768915 7.632154 5.576069 7.064808 8.378876 4.348402 3.712853 5.759346 3.820759 6.706873 4.991704 5.544141 2.826839 2.169115 6.535119 1.093762 7.242509 7.817658 6.212240 4.937277 8.052117 2.138052 2.641292 4.846357 3.419646 3.023039 6.840616 5.403817 5.781293 4.993129 5.504499 3.814067 3.204939 2.504993 3.075146 7.537218 0.000000 3.888476 5.821255 5.968897 9.163028 7.213610 8.526897 9.611120 5.954263 5.436728 7.421251 5.197728 8.259630 6.690179 7.042085 3.481221 2.145727 7.878294 1.096835 8.712567 9.121570 7.321186 6.044088 9.375222 2.127975 3.209902 6.344335 5.178552 4.655724 8.506518 7.121309 7.522775 6.636012 7.116369 4.301829 3.846080 2.429575 2.494010 8.902269 1.760761 0.000000 5.206774 6.069471 4.815577 3.854230 2.980351 2.162865 3.320419 3.068772 3.653003 4.246453 4.350567 2.860956 3.155314 5.473463 6.515910 7.424648 6.408304 7.803138 1.076991 3.244386 7.459648 7.235727 2.239768 8.565133 8.429583 2.391314 4.585461 4.144455 4.431521 4.445492 3.103748 4.120741 2.470603 6.524337 7.013975 7.174961 8.385610 6.530576 7.020515 8.573323 0.000000 5.496756 6.057666 3.617792 2.847185 3.903288 2.143011 2.141457 4.361229 5.862485 4.989021 4.315339 2.758396 6.372313 5.281258 6.072236 7.439615 5.351446 8.382105 3.246883 1.078646 6.193661 6.543099 3.205838 8.843298 8.888833 4.013720 6.442902 6.314650 5.073159 5.910895 6.244864 7.458928 6.131601 5.549423 6.280696 7.447218 7.997444 5.143222 8.080716 9.315302 4.221855 0.000000 5.689095 3.275312 4.531102 5.462756 5.506059 6.942519 8.559271 5.971759 6.681820 4.745328 5.156136 5.785432 7.808673 3.288796 5.544182 6.737651 2.259645 6.914315 8.159578 7.298222 1.079329 2.177467 9.032199 6.104792 5.542975 6.851116 6.104721 7.246210 5.064940 5.353872 7.574378 8.447071 8.511031 5.825086 4.591719 7.632938 6.929190 2.749045 7.001506 7.946878 8.408632 6.726706 0.000000 3.990335 2.079623 4.034729 6.186260 5.140259 6.983669 8.688196 4.980920 5.200423 4.492424 4.066119 5.961360 6.526814 3.202726 3.787760 4.593101 3.306643 4.387514 7.897388 7.590728 2.242863 1.077243 8.859687 3.436972 2.802686 5.945726 4.446864 5.488300 5.284529 4.645487 6.607909 6.930010 7.322544 4.502674 2.805029 5.578997 4.877732 4.338770 4.505359 5.377170 7.937497 7.326785 2.743229 0.000000 6.597862 8.177801 6.014092 5.411073 5.212890 3.246501 2.157787 5.075853 5.913643 6.636680 5.839260 4.621859 5.663929 7.618825 7.604921 8.457016 8.321600 9.213530 2.198023 3.175161 9.269792 9.146582 1.079253 10.180752 10.336690 4.075277 6.935442 6.057106 6.806787 7.028986 5.820309 6.541118 4.775877 7.240300 8.284316 7.972307 9.264424 8.334186 8.607740 9.873499 2.757403 4.194329 10.081441 9.793104 0.000000 4.367587 5.045174 5.794006 8.985654 7.382866 8.933643 10.218793 6.472100 6.250337 7.231414 5.403278 8.358344 7.670930 6.378028 3.527684 2.878186 6.854963 2.206987 9.483077 9.457003 5.911866 4.704329 10.238950 1.090237 2.092470 7.135515 5.684902 5.844818 8.250068 7.091686 8.240590 7.766641 8.301536 4.372763 3.131404 3.849997 2.684952 7.901843 3.091064 2.540373 9.463373 9.383239 6.280931 3.755997 10.942377 0.000000 4.821355 3.894072 5.922506 8.337867 6.772534 8.775824 10.472132 6.222928 5.813059 6.156162 5.494189 7.874515 7.062967 5.236724 4.560896 4.494330 5.722171 3.504765 9.398085 9.532945 4.818607 3.571856 10.400706 2.114956 1.085646 7.143760 4.917433 5.771981 7.056148 5.859751 7.379023 7.076494 7.934286 5.554587 3.879141 5.466887 4.723984 6.783732 3.723850 4.116667 9.226636 9.462939 5.269201 2.652477 11.195681 2.433566 0.000000 3.668663 3.186688 5.109797 7.365204 5.486692 7.531715 9.276191 4.788440 4.114840 5.018193 4.371565 6.719517 5.301558 4.487892 3.925823 3.902062 5.369284 2.779701 7.965593 8.432421 4.893666 3.551885 9.018381 2.114340 1.086841 5.681709 3.222286 4.043990 5.999007 4.546104 5.709636 5.256613 6.171627 5.004578 3.581762 4.658595 4.539788 6.429882 2.450632 3.529817 7.673276 8.547329 5.657035 3.030814 9.744139 3.072669 1.850401 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3297732 0.1627659 0.1386441 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= 1.55D-06 NBF= 1182 NBsUse= 1181 1.00D-06 EigRej= 4.59D-07 NBFU= 1181 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1321 1321 1321 1321 1321 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1165.29644084095 -1165.36921011790 -0.072769276951 -1165.36922048646 -0.000010368558 -1165.36952432195 -0.000303835487 -1165.36956983549 -0.000045513542 -1165.36957535246 -0.000005516972 -1165.36957569699 -0.000000344525 -1165.36957573403 -0.000000037041 -1165.36957573648 -0.000000002453 -1165.36957573676 -0.000000000276 -1165.36957573672 0.000000000032 -1165.36957574 11 1.160091561806e+03 -7.429874512114e+03 2.748018466504e+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. PT56086.500S Wed Jan 12 03:25:40 2022 GINC-DEPAZ03 PAULAPLA 12-Jan-2022 0 Single Point pefurazoate CONF612 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1165.3695757 RMSD=3.538e-09 Dipole=-0.5889936,-1.8122008,3.0722359 Quadrupole=-3.1876459,8.2856136,-5.0979676,-5.7617697,12.0253699,14.7455102 PG=C01 [X(C18H23N3O4)] 0 0.8537142202 -1.6862618306 0.6968594484 0 -2.2894460904 -0.7973705484 0.2103777244 0 0.4306635174 -0.6874197564 -1.2741384568 0 -0.6103522689 2.7464558661 -1.9598443249 0 -0.2559897255 1.6699097947 0.029877481 0 1.5476112168 2.5669138295 -1.2174541551 0 3.5042029264 2.7978560162 -2.2359577686 0 0.6071942992 0.6859389733 0.7141479485 0 0.3117887392 0.5560897019 2.2140257786 0 -1.7237675941 1.574307736 0.2321916622 0 0.5938607444 -0.6363441623 -0.0736962261 0 0.1393976554 2.324527688 -1.0939182479 0 0.439482326 1.8871625127 2.9551604024 0 -2.3634029106 0.4116999731 -0.4419329615 0 0.8870716241 -2.9984696515 0.0552551934 0 1.3302829372 -4.0046317409 1.0986016173 0 -2.9814778896 0.2468705216 -1.641318711 0 0.4172374089 -4.0755067461 2.3374377369 0 2.4165834549 3.114817315 -0.2802001613 0 2.2591812993 2.4129228346 -2.3805163007 0 -3.3078156903 -1.1466065018 -1.7478512291 0 -2.862798779 -1.7326231274 -0.6064616385 0 3.6092443132 3.2481037314 -0.9296531749 0 -0.9838918222 -4.5149470913 2.0214118869 0 -2.080810056 -3.7916362618 2.2422862849 0 1.6398244315 1.024671233 0.6219694254 0 -0.6733162259 0.1105593387 2.3707677792 0 1.0339364912 -0.15570128 2.6169844061 0 -2.1636744145 2.4931631926 -0.1476013198 0 -1.9120246992 1.5347914062 1.3036826973 0 -0.2691142523 2.6341751461 2.5878995232 0 0.2504549568 1.7452285293 4.0225882122 0 1.446823808 2.3007857215 2.8457735621 0 1.5818502372 -2.9581540314 -0.7853899117 0 -0.116197997 -3.2045017137 -0.3240658005 0 2.3507412731 -3.7654480572 1.4144118398 0 1.3697387093 -4.9829043246 0.6061510851 0 -3.1629072584 1.0229766151 -2.3682718335 0 0.3986595594 -3.1029901138 2.8376187511 0 0.8639170906 -4.788992955 3.0406176991 0 2.0936123442 3.3706963674 0.7148503732 0 1.8058822436 1.9999707168 -3.2679097913 0 -3.8057330601 -1.6424486516 -2.5671003817 0 -2.8811988424 -2.7417789593 -0.2300052982 0 4.5327302249 3.6489939436 -0.5407468128 0 -1.081297255 -5.502996229 1.5709802216 0 -3.069939139 -4.1671844237 1.9989475813 0 -2.0275467302 -2.7971976912 2.6775784644