Gaussian 16 GINC-DEPAZ20 PAULAPLA Optimization pefurazoate CONF58 octanol EM64L-G16RevC.01 12-Jan-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 48 48 92 92 688 (5D, 7F) 6-311+G(d,p) 138 138 C1[X(C18H23N3O4)] C1[X(C18H23N3O4)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 322.2102999999998 0 1 AuxInfo=1/0/N:25,13,24,9,18,16,21,17,23,19,15,22,10,20,14,8,11,12,7,6,5,3,4,2,1/CRV:1.3,3.3,7.3,8.3,9.3,10.3,12.3,14.3,15.3,17.3,18.3,19.2,22.1,23.1/rA:48OOO1O1NNN2CCCC3C3CC3CCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s8;s5;s1s3s8;s4s5s6;s9;s2s10;s1;s15;s14;s16;s6;s6s7;s17;s2s21;s7s19;s18;s24;s8;s9;s9;s10;s10;s13;s13;s13;s15;s15;s16;s16;s17;s18;s18;s19;s20;s21;s22;s23;s24;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-3048800/Gau-8292.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-3048800/" chk=/home/paulapla/almacen/ADAMA/censo_results/pefurazoate/octanol/CONF58/opt-b #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 CONF58 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 1.3216 1.4383 1.3543 1.3459 1.2031 1.2102 1.4647 1.4644 1.3556 1.4147 1.3783 1.3628 1.2974 1.3715 1.5227 1.5316 1.0922 1.5199 1.0905 1.0909 1.4894 1.0874 1.0901 1.0902 1.0914 1.0907 1.356 1.5131 1.0917 1.0923 1.5233 1.0932 1.0931 1.4252 1.0772 1.4979 1.0956 1.0941 1.3575 1.0769 1.0787 1.3531 1.0777 1.0781 1.0784 1.3281 1.0868 1.0827 1.0834 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 48 117.9182 107.7823 116.5023 121.6804 116.2451 128.7287 124.2248 106.8517 105.8017 113.3216 110.215 108.5198 112.4733 106.8396 104.9964 112.8597 111.5163 107.0047 110.4659 108.9571 105.6912 114.08 108.0523 108.3013 110.2893 109.7491 106.0342 124.4278 110.8181 124.6437 125.166 119.0138 115.7766 110.1279 111.5422 112.7984 107.2178 107.1599 107.7377 117.3629 109.5132 133.0794 108.3364 108.9948 109.274 112.0047 110.0472 108.1483 115.4496 107.3003 108.8173 110.029 109.4309 105.3152 106.4861 126.1831 127.3293 116.7022 108.7391 110.4097 107.6582 108.2149 104.3819 105.1906 122.8918 131.844 111.5963 122.2034 126.1854 105.9357 127.3143 126.7496 110.2792 116.7339 132.9856 110.5434 121.8918 127.5639 127.6269 114.3729 117.9914 120.7762 123.314 115.9089 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 15 15 11 11 11 22 22 14 14 10 10 10 12 12 12 8 8 8 12 12 12 8 8 10 10 19 19 20 20 12 12 20 20 12 12 19 19 23 23 20 20 5 5 5 11 11 11 26 26 26 5 5 9 9 26 26 8 8 8 27 27 27 28 28 28 5 5 29 29 30 30 2 2 10 10 1 1 1 34 34 34 35 35 35 15 15 15 36 36 36 37 37 37 14 14 38 38 16 16 39 39 40 40 6 6 41 41 17 17 43 43 18 18 46 46 1 1 1 1 1 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 19 19 19 19 21 21 21 21 24 24 24 24 11 11 15 15 15 14 14 22 22 8 8 8 8 8 8 10 10 10 10 10 10 12 12 12 12 12 12 12 12 19 19 19 19 20 20 20 20 20 20 23 23 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 17 17 17 17 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 21 21 21 21 24 24 24 24 24 24 23 23 23 23 22 22 22 22 25 25 25 25 3 8 16 34 35 10 17 21 44 9 11 26 9 11 26 14 29 30 14 29 30 4 6 4 6 4 5 4 5 23 41 23 41 7 42 7 42 6 42 19 45 13 27 28 13 27 28 13 27 28 1 3 1 3 1 3 31 32 33 31 32 33 31 32 33 2 17 2 17 2 17 21 38 21 38 18 36 37 18 36 37 18 36 37 24 39 40 24 39 40 24 39 40 22 43 22 43 25 46 25 46 25 46 7 45 7 45 2 44 2 44 47 48 47 48 2.5511 178.8769 -177.1537 60.7367 -57.2551 -177.284 0.6073 -0.4132 179.9454 -51.729 75.3083 -170.2259 155.5996 -77.3631 37.1027 -61.6783 175.2877 60.8447 92.499 -30.5351 -144.9781 144.9256 -37.5109 -7.8115 169.7519 135.2133 -42.5092 -39.0313 143.2463 -175.4854 1.7305 -0.4557 176.7603 176.4621 -4.8595 1.1509 179.8292 -1.3262 -179.9406 1.022 -178.6436 -58.0508 66.9847 -177.892 176.1073 -58.8573 56.2661 61.4131 -173.5514 -58.4281 52.9113 -130.7725 -179.5807 -3.2645 -63.7719 112.5443 -178.4854 -59.5637 61.8508 55.9104 174.832 -63.7535 -59.7745 59.1472 -179.4383 105.6043 -71.6741 -132.5863 50.1353 -16.1236 166.598 -0.5566 179.8626 176.8792 -2.7016 -67.8682 169.0727 55.5943 52.3815 -70.6776 175.844 172.7184 49.6594 -63.819 -71.0657 166.9833 53.0242 50.5368 -71.4142 174.6267 165.7957 43.8447 -70.1144 0.2967 -179.4962 179.8712 0.0782 -7.6038 173.5081 114.9107 -63.9774 -132.8068 48.3051 -0.3319 179.3099 -177.1935 2.4483 0.0701 179.6323 179.8646 -0.5733 -178.9519 0.6711 -0.0988 179.5242 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2433.6811520236 48 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 688 RedAO= T EigKep= 1.34D-06 NBF= 688 NBsUse= 688 1.00D-06 EigRej= -1.00D+00 NBFU= 688 Berny optimization. local minimum Step number 26 out of a maximum of 258 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00202 0.00320 0.00503 0.00566 0.00625 0.00687 0.00890 0.01003 0.01169 0.01620 0.01757 0.01802 0.01843 0.01994 0.02125 0.02259 0.02286 0.02346 0.02451 0.02487 0.02547 0.02598 0.02641 0.02798 0.02904 0.03051 0.03083 0.03233 0.03600 0.03798 0.04010 0.04441 0.04783 0.04795 0.04957 0.05309 0.05389 0.05509 0.05542 0.05604 0.05680 0.05869 0.06041 0.06596 0.07863 0.08423 0.08742 0.09569 0.10235 0.10332 0.11393 0.12295 0.12798 0.13563 0.13622 0.14519 0.14950 0.15891 0.15934 0.15976 0.15992 0.16000 0.16001 0.16008 0.16015 0.16030 0.16065 0.16288 0.19904 0.20258 0.21434 0.21905 0.22131 0.22349 0.22477 0.23055 0.23441 0.23541 0.24185 0.24547 0.24670 0.25121 0.25650 0.25816 0.26357 0.27362 0.29344 0.30317 0.30575 0.30855 0.32138 0.32662 0.33747 0.34050 0.34209 0.34354 0.34443 0.34480 0.34513 0.34641 0.34661 0.34722 0.34761 0.34797 0.34898 0.34924 0.35106 0.35168 0.35291 0.35556 0.35663 0.35938 0.36175 0.36225 0.36228 0.36336 0.36415 0.36623 0.37887 0.39863 0.41919 0.42696 0.44547 0.45721 0.46855 0.47196 0.50080 0.50848 0.52659 0.53397 0.54775 0.55116 0.58942 0.60159 0.62329 0.64533 0.98324 1.02136 -2.48099435e-09 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 2.51807 2.75970 2.59888 2.58028 2.29006 2.30837 2.80273 2.80164 2.57255 2.70202 2.62916 2.59583 2.47588 2.62093 2.88822 2.91132 2.05833 2.88795 2.06358 2.06506 2.81918 2.05511 2.05783 2.06589 2.06775 2.06665 2.57208 2.86784 2.06087 2.06310 2.89682 2.06891 2.06797 2.70824 2.03656 2.84562 2.07457 2.07146 2.57727 2.03459 2.03795 2.56829 2.03894 2.03730 2.03936 2.51847 2.05894 2.05140 2.05087 2.05595 1.87155 2.04675 2.13300 2.02281 2.24890 2.16472 1.86583 1.84577 1.97920 1.92246 1.88106 1.96162 1.88659 1.82412 1.96873 1.92443 1.86033 1.93790 1.91750 1.84956 1.99416 1.86736 1.88749 1.92461 1.90627 1.88028 2.17315 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2.59582 2.47588 2.62092 2.88821 2.91131 2.05833 2.88795 2.06358 2.06506 2.81919 2.05510 2.05783 2.06588 2.06775 2.06665 2.57208 2.86784 2.06087 2.06310 2.89682 2.06891 2.06797 2.70823 2.03656 2.84562 2.07457 2.07146 2.57726 2.03459 2.03795 2.56829 2.03894 2.03730 2.03936 2.51847 2.05894 2.05140 2.05087 2.05593 1.87154 2.04680 2.13300 2.02278 2.24891 2.16471 1.86583 1.84577 1.97924 1.92248 1.88102 1.96163 1.88655 1.82412 1.96871 1.92445 1.86034 1.93788 1.91751 1.84956 1.99415 1.86735 1.88751 1.92459 1.90631 1.88027 2.17314 1.92649 2.18228 2.18300 2.07369 2.02603 1.92474 1.93994 1.95331 1.88098 1.87978 1.88238 2.03641 1.91140 2.33433 1.87015 1.87914 1.88962 1.97274 1.94600 1.90305 2.00041 1.87976 1.88665 1.92791 1.90652 1.85677 1.86311 2.19514 2.22471 2.04268 1.89988 1.91288 1.87722 1.88917 1.83009 1.83814 2.12793 2.31654 1.94558 2.12049 2.21683 1.85498 2.22032 2.20786 1.92372 2.02504 2.33442 1.92925 2.12338 2.23048 2.22825 1.99216 2.06275 2.11008 2.14331 2.02979 0.06977 -3.12381 -3.08841 1.06776 -0.98737 -3.09337 0.00598 -0.00369 3.14004 -0.89876 1.31676 -2.98632 2.68092 -1.38675 0.59335 -1.10394 3.04390 1.02276 1.62725 -0.50809 -2.52923 2.57066 -0.60442 -0.13844 2.96966 2.34697 -0.76334 -0.68935 2.48352 -3.05968 0.04994 -0.00923 3.10039 3.07465 -0.09101 0.01868 3.13621 -0.01971 -3.13561 0.01359 -3.11603 -1.03047 1.14704 -3.13626 3.05792 -1.04776 0.95212 1.05394 -3.05174 -1.05186 0.93753 -2.25638 -3.12034 -0.03107 -1.07874 2.01053 -3.12649 -1.04147 1.06449 0.98654 3.07156 -1.10568 -1.05370 1.03132 3.13728 1.83038 -1.25609 -2.34903 0.84768 -0.28598 2.91074 -0.00586 -3.12664 3.08348 -0.03730 -1.13146 2.99873 0.99908 0.93578 -1.21722 3.06631 3.08697 0.93397 -1.06568 -1.28065 2.87061 0.87823 0.84632 -1.28561 3.00519 2.88285 0.75092 -1.24146 0.00351 -3.13032 3.12383 -0.01001 -0.08909 3.06029 2.05454 -1.07926 -2.26000 0.88938 -0.00242 3.12629 -3.10706 0.02164 0.00013 3.13906 3.13403 -0.01022 -3.12964 0.01479 0.00389 -3.13487 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000001 0.000533 0.000129 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.446934e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 2 2 3 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 13 13 13 14 15 15 15 16 16 16 17 17 18 18 18 19 19 20 21 21 22 23 24 24 25 25 11 15 14 22 11 12 8 10 12 12 19 20 20 23 9 11 26 13 27 28 14 29 30 31 32 33 17 16 34 35 18 36 37 21 38 24 39 40 23 41 42 22 43 44 45 25 46 47 48 1.3325 1.4604 1.3753 1.3654 1.2118 1.2215 1.4831 1.4826 1.3613 1.4298 1.3913 1.3737 1.3102 1.3869 1.5284 1.5406 1.0892 1.5282 1.092 1.0928 1.4918 1.0875 1.089 1.0932 1.0942 1.0936 1.3611 1.5176 1.0906 1.0917 1.5329 1.0948 1.0943 1.4331 1.0777 1.5058 1.0978 1.0962 1.3638 1.0767 1.0784 1.3591 1.079 1.0781 1.0792 1.3327 1.0895 1.0856 1.0853 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 11 14 8 8 10 12 12 19 20 5 5 5 9 9 11 8 8 8 13 13 27 5 5 5 14 14 29 1 1 3 4 4 5 9 9 9 31 31 32 2 2 10 1 1 1 16 16 34 15 15 15 18 18 36 14 14 21 16 16 16 24 24 39 6 6 23 6 6 7 17 17 22 2 2 21 7 7 19 18 18 25 24 24 47 1 2 5 5 5 6 6 6 7 8 8 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108.2415 104.8564 105.3177 121.9214 132.7282 111.4729 121.495 127.0156 106.2827 127.2146 126.501 110.2209 116.0269 133.752 110.5377 121.6613 127.7968 127.6695 114.1425 118.1866 120.8988 122.8026 116.2983 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3.997 -178.9805 -176.9583 61.1722 -56.5781 -177.2367 0.3402 -0.2106 179.9127 -51.4978 75.4383 -171.1094 153.6052 -79.4586 33.9937 -63.2517 174.3994 58.5963 93.2311 -29.1178 -144.9209 147.2872 -34.6317 -7.9289 170.1522 134.473 -43.7347 -39.4968 142.2955 -175.3062 2.8605 -0.527 177.6396 176.1652 -5.2146 1.0703 179.6905 -1.1313 -179.6578 0.7819 -178.5346 -59.0505 65.7126 -179.7032 175.2007 -60.0362 54.548 60.3797 -174.8572 -60.2729 53.7255 -129.271 -178.7781 -1.7746 -61.8004 115.203 -179.1331 -59.6704 60.9915 56.5262 175.9888 -63.3492 -60.3714 59.0913 179.7532 104.8693 -71.9685 -134.5907 48.5715 -16.3862 166.7761 -0.3325 -179.1424 176.6698 -2.1401 -64.8301 171.8125 57.2409 53.6138 -69.7436 175.6848 176.8676 53.5101 -61.0614 -73.3796 164.4698 50.3151 48.4864 -73.6642 172.1811 165.1713 43.0206 -71.1341 0.1985 -179.3564 178.9819 -0.5729 -5.1021 175.345 117.7193 -61.8337 -129.486 50.9611 -0.1414 179.1223 -178.0229 1.2408 0.0084 179.8551 179.5675 -0.5859 -179.3143 0.8477 0.2229 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0651647560 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 3.932346 0.000000 2.234236 3.115577 0.000000 3.477924 4.683359 5.087763 0.000000 2.766689 3.382283 3.471738 2.278617 0.000000 3.203326 5.585682 4.801463 2.264180 2.346699 0.000000 4.459164 7.613731 6.232902 4.075495 4.499881 2.200439 0.000000 2.351873 3.479177 2.426562 3.537467 1.464688 2.857497 4.646782 0.000000 3.695361 3.511997 2.829320 4.769785 2.495932 4.145778 5.891333 1.522665 0.000000 3.575225 2.430359 3.843302 2.724034 1.464393 3.673816 5.860704 2.490781 2.967529 0.000000 1.321600 3.206010 1.203061 3.981782 2.457954 3.610287 5.125980 1.531624 2.539159 3.136316 0.000000 2.875893 4.407432 4.322150 1.210181 1.355648 1.414661 3.548009 2.463471 3.734895 2.395410 3.161175 0.000000 4.884896 4.593494 4.336052 5.129124 3.004838 4.336853 6.018933 2.535108 1.519916 3.480013 3.899002 4.090923 0.000000 3.321033 1.354287 3.346775 3.370114 2.478427 4.547582 6.609684 3.050461 3.567341 1.489410 2.946010 3.257135 4.508607 0.000000 1.438260 4.518112 2.690106 4.505129 4.132627 4.455340 5.357632 3.708249 4.902718 4.714987 2.365411 4.151592 6.210594 4.078597 0.000000 2.393212 5.695102 4.165825 4.532378 4.854051 4.551737 5.004087 4.716942 6.086743 5.526228 3.632303 4.438490 7.245271 5.003884 1.513135 0.000000 3.298671 2.213491 3.765545 3.447082 3.318756 4.920180 6.785541 3.906304 4.703441 2.610714 3.385427 3.662189 5.740491 1.355974 3.642601 4.331714 0.000000 3.034191 5.680211 4.968709 3.841510 4.808476 4.514528 5.156812 5.121694 6.547603 5.265006 4.277389 4.157896 7.580337 4.751081 2.567293 1.523304 3.855483 0.000000 4.112502 6.307932 5.314642 3.477617 2.987998 1.378347 2.242885 3.154512 4.087673 4.363262 4.218313 2.518124 3.899408 5.431287 5.419320 5.644869 6.027588 5.803208 0.000000 3.530842 6.549272 5.471814 2.863483 3.555406 1.362807 1.297368 3.930742 5.319122 4.816631 4.307603 2.455033 5.620274 5.467268 4.470663 4.137356 5.552431 4.085878 2.201404 0.000000 3.925141 2.214641 3.795881 4.846436 4.449856 6.137549 7.919488 4.695911 5.268933 3.706137 3.857275 4.960422 6.478019 2.228573 3.869226 4.735504 1.425155 4.480892 7.190315 6.725469 0.000000 4.239278 1.345885 3.400529 5.394985 4.425076 6.426028 8.321324 4.439014 4.621085 3.575023 3.730939 5.266523 5.840525 2.181471 4.389009 5.538188 2.218293 5.528677 7.282686 7.208105 1.353091 0.000000 4.756615 7.489886 6.150852 4.349980 4.227126 2.173289 1.371520 4.257102 5.241507 5.632214 5.079036 3.560410 5.095586 6.592334 5.878036 5.847572 7.035218 6.092715 1.357488 2.129157 8.174757 8.367683 0.000000 3.934576 5.606864 5.456836 4.583657 5.552262 5.720507 6.595060 5.947445 7.239496 5.636119 4.982823 5.078262 8.355215 4.799255 3.251810 2.571956 3.606332 1.497938 7.047649 5.458628 3.917289 5.159011 7.474314 0.000000 4.411725 5.723269 5.492218 5.681010 6.299675 6.722444 7.624708 6.489661 7.647620 6.276637 5.303792 6.048393 8.904794 5.201686 3.406484 3.013328 3.969044 2.537046 7.994651 6.529622 3.788694 4.991997 8.451743 1.328054 0.000000 2.589114 4.562857 3.022275 3.804741 2.086748 2.424751 3.853844 1.092217 2.115423 3.397303 2.098701 2.620323 2.748783 4.068072 3.939150 4.761612 4.801535 5.297603 2.406853 3.386748 5.635667 5.467129 3.352693 6.339266 6.955743 0.000000 4.019775 2.696628 2.812917 5.038685 2.834391 4.869753 6.762240 2.173886 1.090523 2.751105 2.799598 4.177569 2.158351 3.074989 5.083333 6.362505 4.293506 6.731371 4.996946 6.051534 4.679938 3.840487 6.203728 7.206694 7.503869 3.040249 0.000000 3.927149 4.134435 2.686425 5.618711 3.400847 4.730123 6.198327 2.116645 1.090916 3.978934 2.709740 4.532146 2.139519 4.369600 4.976104 6.239152 5.393612 6.930767 4.553637 5.766537 5.777426 5.066017 5.533391 7.665554 7.958643 2.386758 1.738631 0.000000 4.282540 3.215890 4.865804 2.387356 2.076963 3.822611 5.986257 3.393370 3.936722 1.087394 4.078500 2.479083 4.180398 2.126964 5.381857 5.967728 2.919749 5.443148 4.581371 4.903263 4.165732 4.242506 5.820313 5.755663 6.534160 4.152580 3.765841 4.982643 0.000000 4.327390 2.505954 4.110829 3.694043 2.082129 4.340690 6.517224 2.742346 2.618814 1.090086 3.600390 3.224946 2.890365 2.122228 5.494381 6.446890 3.429364 6.302194 4.748342 5.594975 4.287493 3.821719 6.082529 6.657083 7.209993 3.663031 2.218264 3.670804 1.739404 0.000000 5.788771 5.019965 4.902990 6.152837 4.008941 5.424580 7.053068 3.474369 2.153888 4.257368 4.687206 5.152163 1.090245 5.176811 7.044797 8.173530 6.467900 8.556717 4.923629 6.700811 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3.460172 5.087441 5.123402 6.112506 3.039841 4.005378 7.156610 6.868356 5.979728 3.250670 4.788496 4.775035 4.823255 0.000000 3.840669 6.724757 5.938699 4.204660 5.430460 4.662810 4.861342 5.823702 7.318912 6.034932 5.146287 4.571363 8.228885 5.702595 3.477720 2.154718 4.876096 1.097814 5.923067 3.916269 5.599064 6.647824 5.987489 2.114256 3.203999 5.804348 7.595297 7.695895 6.091551 7.083446 9.256711 8.246308 8.125689 3.863771 4.304003 2.585897 2.373170 4.097264 0.000000 2.605069 5.129814 4.678046 2.711562 3.768541 3.479610 4.430536 4.306365 5.769560 4.296285 3.776134 3.027572 6.664026 4.030933 2.750507 2.163057 3.367174 1.096170 4.828511 3.222269 4.320501 5.247343 5.254006 2.121915 3.269115 4.467774 5.980046 6.271939 4.394802 5.346992 7.676559 6.798781 6.501336 3.018802 3.778341 3.070999 2.560628 2.655493 1.738930 0.000000 4.557077 6.168621 5.370306 3.900384 2.933875 2.163096 3.320658 3.019598 3.569816 4.197578 4.359125 2.864959 3.042699 5.419810 5.976736 6.384929 6.241450 6.440211 1.076659 3.245337 7.374246 7.288192 2.238724 7.577837 8.508544 2.378394 4.483253 4.101977 4.441413 4.345227 4.015448 2.402918 2.943817 6.577364 6.345322 7.442112 5.959100 6.244841 6.787056 5.530078 0.000000 3.496921 6.593028 5.666136 2.783153 3.936776 2.144245 2.140298 4.433462 5.916294 5.023405 4.526001 2.751699 6.381643 5.438231 4.187298 3.532249 5.272604 3.081338 3.247914 1.078435 6.421607 7.090273 3.206099 4.418137 5.596628 4.051158 6.502278 6.389610 5.017098 5.936529 7.471710 6.142590 6.216525 4.895544 4.903428 4.487091 3.050127 4.652285 2.905902 2.435921 4.222778 0.000000 4.587722 3.275862 4.575563 5.602335 5.430495 6.945089 8.587233 5.688800 6.347795 4.748862 4.707921 5.816428 7.603464 3.288893 4.168692 4.863588 2.255761 4.588754 8.084201 7.370646 1.078961 2.180779 8.980667 3.720303 3.211235 6.551324 5.767768 6.773842 5.132715 5.362360 8.199597 8.302759 7.505572 3.123845 4.844937 5.089722 5.879462 2.741278 5.594533 4.592659 8.280798 6.884013 0.000000 5.069710 2.078104 3.827018 6.495390 5.337380 7.405650 9.284669 5.191341 5.159285 4.494603 4.431318 6.287520 6.411356 3.202016 5.071667 6.319961 3.305105 6.460987 8.195209 8.203479 2.244080 1.078093 9.283236 6.058677 5.673343 6.206430 4.277497 5.438485 5.221308 4.542957 6.678365 7.292351 6.492985 4.186547 5.388503 6.693304 7.134389 4.335906 7.552242 6.222535 8.063919 8.061182 2.747872 0.000000 5.700553 8.458981 6.965059 5.430401 5.193244 3.246756 2.158590 5.077337 5.878446 6.611227 5.948630 4.620595 5.558376 7.624699 6.826026 6.766971 8.140475 6.972632 2.197435 3.175169 9.258384 9.386186 1.079181 8.377396 9.390489 4.088490 6.893604 6.069239 6.792704 6.963508 6.438372 4.675715 5.661802 7.713375 7.033325 7.690378 5.957338 7.919269 6.943512 6.301669 2.756509 4.194143 10.000956 10.182668 0.000000 4.622918 5.886256 6.243290 4.318460 5.653668 5.785279 6.722483 6.348319 7.656715 5.616119 5.636301 5.051982 8.626438 4.900240 4.221531 3.545763 3.697244 2.190151 7.170105 5.524582 4.246529 5.543023 7.626412 1.089546 2.082066 6.737148 7.587100 8.212068 5.504214 6.666683 9.562378 8.943736 8.347198 3.921831 5.228483 3.830398 4.332032 2.785164 2.512368 2.456349 7.804866 4.601102 4.011053 6.456325 8.678223 0.000000 5.360554 6.041106 6.329215 6.220018 6.923413 7.505993 8.509038 7.275457 8.384018 6.700800 6.168681 6.708339 9.613095 5.541535 4.433652 4.119988 4.219423 3.522382 8.824600 7.354928 3.916225 5.187317 9.340532 2.107235 1.085554 7.807008 8.120967 8.754881 6.851869 7.608071 10.417403 10.057162 9.501546 3.739293 5.168363 3.882059 5.160733 3.814948 4.092062 4.145605 9.369542 6.510659 3.133986 5.794340 10.370635 2.404994 0.000000 4.220772 5.767066 5.149335 6.067767 6.375715 6.812755 7.633119 6.385188 7.518365 6.463489 5.079831 6.242897 8.848931 5.376150 2.990137 2.751837 4.270212 2.854670 8.018385 6.607949 3.963057 5.001953 8.434399 2.126284 1.085272 6.787291 7.392017 7.698593 6.853231 7.333735 9.654205 9.185820 8.928938 2.449530 3.519452 2.302181 3.802639 4.053780 3.563556 3.663791 8.595335 5.862288 3.408358 5.549435 9.399982 3.071992 1.843953 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2856460 0.2217771 0.1597243 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 709 709 709 709 709 MxSgAt= 48 MxSgA2= 48. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2407.4316394380 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 -0.0630473160 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 2461.7100220648 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 -0.0679841391 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 2413.6560437453 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 -0.0662556933 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 2407.6397376728 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 -0.0635074361 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 2422.5967184677 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 -0.0656920151 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 2410.0177319833 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 -0.0635178417 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 2418.7786027810 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 -0.0646298680 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 2415.2672180517 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 -0.0643346663 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 2418.3191305332 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 -0.0647520867 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 2418.5775128216 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 -0.0647700904 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 2418.0628402006 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 -0.0647467518 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 2418.2780957493 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 -0.0647579091 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 2418.3504485187 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 -0.0647736093 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 2418.6550563854 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 -0.0648057171 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 2418.8100106960 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 -0.0648214455 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 2419.0006671701 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 -0.0648259623 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 2418.9910632433 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 -0.0648109044 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 2419.0293393174 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 -0.0648058892 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 2418.9222299910 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 -0.0647895823 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 2418.9620058806 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 -0.0648117152 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 2419.0042702107 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 -0.0647986219 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 2418.9628882613 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 -0.0648114384 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 2418.9666308091 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 -0.0647950931 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 2418.9871115502 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 -0.0648083611 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 2418.9676764119 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 -0.0647947762 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 688 RedAO= T EigKep= 1.57D-06 NBF= 688 NBsUse= 688 1.00D-06 EigRej= -1.00D+00 NBFU= 688 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 710 710 710 710 710 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1164.60468760819 -1164.81850163689 -0.213814028703 -1165.19814553033 -0.379643893443 -1165.26929907670 -0.071153546365 -1165.28640875688 -0.017109680184 -1165.28711658577 -0.000707828889 -1165.28719925854 -0.000082672766 -1165.28720534140 -0.000006082860 -1165.28720575983 -0.000000418430 -1165.28720585552 -0.000000095696 -1165.28720585801 -0.000000002491 -1165.28720585871 -0.000000000696 -1165.28720585880 -0.000000000091 -1165.28720585886 -0.000000000061 -1165.28720585882 0.000000000045 -1165.28720586 15 1.161110472434e+03 -7.584146190026e+03 2.824130577845e+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. -1.75571719e-01 1.33841954e+00 3.23898974e-01 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 0.007500927 0.002349000 -0.007405455 -0.006678192 0.012757068 0.011353130 -0.009617011 -0.006877936 0.010834815 -0.002122140 -0.005722142 -0.017258276 0.001200551 0.003244555 -0.001063961 -0.002579857 -0.000370692 -0.000073060 0.015770805 -0.002777517 0.000778470 0.002590221 0.002417305 0.007367246 -0.002770285 0.000825529 0.003622549 -0.008377311 0.003925606 -0.003953092 0.002560529 0.007677128 -0.000340541 -0.001307524 0.003417014 0.006059545 0.000389778 0.004423659 0.000429237 0.007631536 0.006418673 -0.008248219 -0.000695707 -0.012358436 0.002014949 0.003997349 -0.001340867 0.001752298 0.004335592 -0.003657867 -0.006635025 0.001090923 0.002329996 -0.001987383 -0.002719674 0.010402274 0.005265826 -0.002045823 -0.014242133 -0.009324036 0.000650276 -0.006840348 -0.003560605 -0.009683286 -0.011437626 0.005116651 0.004941339 0.009440880 0.007707169 0.000430980 0.000619333 -0.002821701 -0.002315783 -0.003722536 0.001566677 -0.000809421 -0.001676890 -0.001449006 -0.000214401 -0.001688877 -0.001236632 0.000418008 -0.001623210 0.000921094 0.001887152 -0.001103371 -0.000784138 -0.000617855 -0.001600298 0.000942440 -0.001577297 0.000940034 0.001424197 0.002165183 -0.000002762 0.000123240 0.000003565 -0.000264744 -0.002165240 -0.000316810 0.002141404 0.000046746 -0.000560163 0.002143374 0.001082933 -0.000437971 -0.001447824 0.000156567 0.000218593 0.001840353 0.000490659 0.000823867 0.000318614 0.000244810 0.001458321 -0.000529788 -0.000974654 -0.000585973 0.002027524 0.000880766 -0.001023564 -0.001144504 -0.000263107 -0.001741597 0.000193328 0.000014533 -0.000081447 -0.000767721 0.000025581 -0.000021083 0.000768651 0.000483429 0.000542084 0.000585033 0.000231462 -0.000567174 0.000738579 -0.001687983 -0.001385682 -0.001076412 -0.001115608 0.000245455 0.000329587 0.001410702 0.017258276 0.004649087 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1165.29094937884 -1165.29100755994 -0.000058181099 -1165.29100762635 -0.000000066405 -1165.29100850845 -0.000000882100 -1165.29100855481 -0.000000046366 -1165.29100856302 -0.000000008210 -1165.29100856360 -0.000000000583 -1165.29100856376 -0.000000000155 -1165.29100856375 0.000000000005 -1165.29100856372 0.000000000037 -1165.29100856357 0.000000000151 -1165.29100856 11 1.160442605958e+03 -7.554256780737e+03 2.809618003942e+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) PT366986.500S Wed Jan 12 06:36:43 2022 -2.72036104e-01 1.34319066e+00 3.78395330e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1165.2910086 7.147E-10 3.744E-6 -12.1300094,17.141318,-5.0113086,-3.2426788,6.1230048,7.2070285 C01 [X(C18H23N3O4)] -1.1474175 0.2698622 0.7949561 -0.000001068 0.000002625 0.000002799 -0.000000163 -0.000001947 -0.000004469 0.000001195 -0.000001789 0.000000579 -0.000001085 -0.000000147 0.000003043 -0.000000476 -0.000003987 -0.000003625 -0.000001762 -0.000001222 0.000004808 -0.000002094 0.000006461 0.000000065 -0.000005932 0.000000030 0.000001016 -0.000002744 -0.000003948 0.000000063 -0.000000359 -0.000000005 -0.000003461 0.000000266 -0.000001889 -0.000003351 -0.000005185 0.000004562 -0.000001719 -0.000006309 -0.000000249 -0.000002974 0.000000928 -0.000007572 0.000002239 0.000001257 0.000001012 0.000001165 0.000004966 0.000002038 0.000002505 -0.000001655 -0.000004414 -0.000001536 0.000004820 0.000002502 0.000001291 -0.000002873 0.000005329 -0.000003783 -0.000000977 0.000009717 0.000002248 0.000005395 -0.000002852 -0.000000609 0.000001401 -0.000009153 -0.000004399 -0.000007263 0.000003616 0.000002160 0.000006369 -0.000000073 0.000001640 0.000007538 -0.000001269 0.000001613 -0.000004431 0.000003837 0.000000137 -0.000003597 -0.000001243 0.000000424 -0.000005895 -0.000000060 -0.000001574 -0.000001921 -0.000003354 -0.000001488 -0.000003268 -0.000002974 -0.000003931 -0.000008428 -0.000001676 -0.000003090 -0.000008479 0.000000611 -0.000001081 -0.000007694 -0.000002075 -0.000002512 0.000004311 -0.000000550 0.000000609 0.000002584 0.000003101 0.000001733 0.000006129 0.000003277 0.000002345 0.000003097 0.000004024 0.000001870 0.000004082 -0.000002945 -0.000000898 0.000005327 0.000003132 0.000002980 0.000003078 0.000000796 0.000001249 -0.000006032 0.000003213 -0.000000273 0.000001198 0.000004388 0.000002428 0.000005048 -0.000005740 -0.000000126 0.000002078 -0.000006275 -0.000002113 -0.000005797 0.000006842 0.000001654 0.000007219 -0.000000760 0.000001616 0.000009356 -0.000002224 0.000001348 0.000007845 -0.000000723 0.000001389 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-DEPAZ20 PAULAPLA Optimization pefurazoate CONF58 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 CONF58 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/CONF58/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 1.3325 1.4604 1.3753 1.3654 1.2118 1.2215 1.4831 1.4826 1.3613 1.4298 1.3913 1.3737 1.3102 1.3869 1.5284 1.5406 1.0892 1.5282 1.092 1.0928 1.4918 1.0875 1.089 1.0932 1.0942 1.0936 1.3611 1.5176 1.0906 1.0917 1.5329 1.0948 1.0943 1.4331 1.0777 1.5058 1.0978 1.0962 1.3638 1.0767 1.0784 1.3591 1.079 1.0781 1.0792 1.3327 1.0895 1.0856 1.0853 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 48 117.7974 107.2317 117.2699 122.2118 115.8986 128.8524 124.0292 106.9044 105.755 113.4001 110.1487 107.7766 112.3925 108.0939 104.5145 112.7997 110.2615 106.5889 111.0333 109.8646 105.9723 114.2569 106.992 108.1452 110.272 109.2211 107.732 124.5121 110.3794 125.0355 125.0775 118.814 116.0816 110.2795 111.1505 111.917 107.7719 107.7039 107.8522 116.6769 109.515 133.7484 107.1516 107.6662 108.2678 113.0304 111.4969 109.0368 114.6163 107.7022 108.0961 110.4605 109.2357 106.3854 106.7484 125.7728 127.4667 117.0371 108.8551 109.5998 107.5567 108.2415 104.8564 105.3177 121.9214 132.7282 111.4729 121.495 127.0156 106.2827 127.2146 126.501 110.2209 116.0269 133.752 110.5377 121.6613 127.7968 127.6695 114.1425 118.1866 120.8988 122.8026 116.2983 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3.997 -178.9805 -176.9583 61.1722 -56.5781 -177.2367 0.3402 -0.2106 179.9127 -51.4978 75.4383 -171.1094 153.6052 -79.4586 33.9937 -63.2517 174.3994 58.5963 93.2311 -29.1178 -144.9209 147.2872 -34.6317 -7.9289 170.1522 134.473 -43.7347 -39.4968 142.2955 -175.3062 2.8605 -0.527 177.6396 176.1652 -5.2146 1.0703 179.6905 -1.1313 -179.6578 0.7819 -178.5346 -59.0505 65.7126 -179.7032 175.2007 -60.0362 54.548 60.3797 -174.8572 -60.2729 53.7255 -129.271 -178.7781 -1.7746 -61.8004 115.203 -179.1331 -59.6704 60.9915 56.5262 175.9888 -63.3492 -60.3714 59.0913 179.7532 104.8693 -71.9685 -134.5907 48.5715 -16.3862 166.7761 -0.3325 -179.1424 176.6698 -2.1401 -64.8301 171.8125 57.2409 53.6138 -69.7436 175.6848 176.8676 53.5101 -61.0614 -73.3796 164.4698 50.3151 48.4864 -73.6642 172.1811 165.1713 43.0206 -71.1341 0.1985 -179.3564 178.9819 -0.5729 -5.1021 175.345 117.7193 -61.8337 -129.486 50.9611 -0.1414 179.1223 -178.0229 1.2408 0.0084 179.8551 179.5675 -0.5859 -179.3143 0.8477 0.2229 -179.6152 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00189 0.00228 0.00238 0.00395 0.00445 0.00493 0.00575 0.00661 0.00779 0.00997 0.01110 0.01123 0.01266 0.01413 0.01514 0.01728 0.02011 0.02063 0.02294 0.02488 0.02718 0.02835 0.03053 0.03499 0.03798 0.03834 0.03862 0.03990 0.04099 0.04264 0.04375 0.04466 0.04568 0.04614 0.04635 0.04752 0.04996 0.05110 0.05374 0.05519 0.05923 0.06018 0.06210 0.06533 0.07189 0.07250 0.07353 0.08248 0.08912 0.08984 0.09481 0.09843 0.10001 0.10130 0.10402 0.10638 0.10645 0.11044 0.11281 0.11536 0.11721 0.12184 0.12732 0.13434 0.13506 0.14130 0.14438 0.15962 0.16054 0.16475 0.18246 0.18512 0.19398 0.19973 0.20902 0.21460 0.21629 0.21979 0.22446 0.23157 0.23371 0.23637 0.24206 0.24534 0.24654 0.26276 0.27332 0.27988 0.28639 0.28898 0.30337 0.30871 0.31758 0.31974 0.32141 0.32216 0.32627 0.32891 0.33047 0.33206 0.33351 0.33410 0.33522 0.33843 0.34067 0.34187 0.34272 0.34441 0.34477 0.34955 0.34971 0.35096 0.35410 0.35535 0.36215 0.36915 0.37054 0.37338 0.37416 0.37595 0.37715 0.37760 0.39842 0.40629 0.42507 0.42684 0.43283 0.43910 0.45851 0.46004 0.46460 0.53110 0.55864 0.57558 0.60118 0.61774 0.78727 0.82723 Angle between quadratic step and forces= 72.80 degrees. 1 2 0.00006443 0.00000000 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 2.51807 2.75970 2.59888 2.58028 2.29006 2.30837 2.80273 2.80164 2.57255 2.70202 2.62916 2.59583 2.47588 2.62093 2.88822 2.91132 2.05833 2.88795 2.06358 2.06506 2.81918 2.05511 2.05783 2.06589 2.06775 2.06665 2.57208 2.86784 2.06087 2.06310 2.89682 2.06891 2.06797 2.70824 2.03656 2.84562 2.07457 2.07146 2.57727 2.03459 2.03795 2.56829 2.03894 2.03730 2.03936 2.51847 2.05894 2.05140 2.05087 2.05595 1.87155 2.04675 2.13300 2.02281 2.24890 2.16472 1.86583 1.84577 1.97920 1.92246 1.88106 1.96162 1.88659 1.82412 1.96873 1.92443 1.86033 1.93790 1.91750 1.84956 1.99416 1.86736 1.88749 1.92461 1.90627 1.88028 2.17315 1.92648 2.18228 2.18301 2.07369 2.02601 1.92474 1.93994 1.95332 1.88097 1.87979 1.88238 2.03640 1.91140 2.33435 1.87015 1.87913 1.88963 1.97275 1.94599 1.90305 2.00043 1.87976 1.88663 1.92790 1.90652 1.85678 1.86311 2.19515 2.22471 2.04268 1.89988 1.91288 1.87722 1.88917 1.83009 1.83814 2.12793 2.31654 1.94557 2.12049 2.21684 1.85498 2.22031 2.20786 1.92372 2.02505 2.33441 1.92925 2.12339 2.23048 2.22825 1.99216 2.06274 2.11008 2.14331 2.02979 0.06976 -3.12380 -3.08851 1.06766 -0.98747 -3.09336 0.00594 -0.00368 3.14007 -0.89881 1.31665 -2.98642 2.68092 -1.38681 0.59330 -1.10395 3.04384 1.02270 1.62719 -0.50820 -2.52935 2.57065 -0.60444 -0.13838 2.96972 2.34700 -0.76331 -0.68935 2.48353 -3.05967 0.04992 -0.00920 3.10040 3.07466 -0.09101 0.01868 3.13619 -0.01974 -3.13562 0.01365 -3.11602 -1.03063 1.14690 -3.13641 3.05783 -1.04783 0.95204 1.05383 -3.05183 -1.05196 0.93769 -2.25621 -3.12027 -0.03097 -1.07862 2.01067 -3.12646 -1.04145 1.06450 0.98657 3.07158 -1.10565 -1.05368 1.03134 3.13729 1.83031 -1.25609 -2.34905 0.84773 -0.28599 2.91079 -0.00580 -3.12662 3.08347 -0.03735 -1.13150 2.99869 0.99904 0.93574 -1.21726 3.06628 3.08692 0.93393 -1.06572 -1.28072 2.87054 0.87816 0.84625 -1.28568 3.00513 2.88278 0.75085 -1.24152 0.00346 -3.13036 3.12382 -0.01000 -0.08905 3.06035 2.05459 -1.07920 -2.25996 0.88944 -0.00247 3.12627 -3.10709 0.02166 0.00015 3.13906 3.13404 -0.01023 -3.12962 0.01479 0.00389 -3.13488 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 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-0.00000 0.00002 0.00001 -0.00001 -0.00001 0.00000 -0.00000 -0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00001 -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 -0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00003 0.00007 0.00007 0.00007 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00003 0.00003 -0.00005 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 0.00003 0.00004 0.00005 0.00002 0.00004 -0.00003 -0.00001 -0.00009 -0.00011 0.00008 0.00006 0.00011 0.00013 -0.00004 -0.00001 -0.00011 -0.00012 0.00003 0.00002 -0.00001 0.00001 -0.00002 -0.00001 0.00006 0.00005 0.00006 0.00003 0.00002 0.00003 0.00003 0.00003 0.00003 -0.00007 -0.00009 -0.00004 -0.00006 -0.00006 -0.00008 -0.00004 -0.00004 -0.00004 -0.00005 -0.00005 -0.00004 -0.00004 -0.00004 -0.00004 0.00005 0.00001 0.00003 -0.00000 0.00003 -0.00001 -0.00002 0.00000 0.00001 0.00004 0.00003 0.00003 0.00003 0.00003 0.00003 0.00003 0.00004 0.00004 0.00003 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 0.00004 0.00003 0.00000 -0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00002 0.00001 -0.00001 -0.00001 0.00000 -0.00000 -0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00001 -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 -0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00003 0.00007 0.00007 0.00007 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00003 0.00003 -0.00005 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 0.00003 0.00004 0.00005 0.00002 0.00004 -0.00003 -0.00001 -0.00009 -0.00011 0.00008 0.00006 0.00011 0.00013 -0.00004 -0.00001 -0.00011 -0.00012 0.00003 0.00002 -0.00001 0.00001 -0.00002 -0.00001 0.00006 0.00005 0.00006 0.00003 0.00002 0.00003 0.00003 0.00003 0.00003 -0.00007 -0.00009 -0.00004 -0.00006 -0.00006 -0.00008 -0.00004 -0.00004 -0.00004 -0.00005 -0.00005 -0.00004 -0.00004 -0.00004 -0.00004 0.00005 0.00001 0.00003 -0.00000 0.00003 -0.00001 -0.00002 0.00000 0.00001 0.00004 0.00003 0.00003 0.00003 0.00003 0.00003 0.00003 0.00004 0.00004 0.00003 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 0.00004 0.00003 0.00000 -0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 2.51806 2.75970 2.59887 2.58029 2.29006 2.30837 2.80274 2.80164 2.57254 2.70202 2.62916 2.59583 2.47588 2.62093 2.88821 2.91132 2.05833 2.88795 2.06358 2.06506 2.81919 2.05510 2.05783 2.06589 2.06775 2.06665 2.57208 2.86784 2.06087 2.06310 2.89682 2.06891 2.06797 2.70824 2.03656 2.84562 2.07457 2.07146 2.57726 2.03459 2.03795 2.56829 2.03894 2.03730 2.03936 2.51847 2.05894 2.05140 2.05087 2.05595 1.87154 2.04677 2.13301 2.02280 2.24889 2.16472 1.86583 1.84577 1.97922 1.92246 1.88104 1.96162 1.88657 1.82413 1.96871 1.92445 1.86033 1.93789 1.91750 1.84956 1.99415 1.86736 1.88750 1.92461 1.90628 1.88027 2.17314 1.92649 2.18227 2.18301 2.07369 2.02601 1.92474 1.93994 1.95331 1.88097 1.87979 1.88238 2.03640 1.91140 2.33434 1.87015 1.87913 1.88962 1.97275 1.94599 1.90305 2.00043 1.87976 1.88664 1.92790 1.90652 1.85678 1.86311 2.19514 2.22472 2.04268 1.89988 1.91288 1.87722 1.88917 1.83009 1.83814 2.12793 2.31654 1.94558 2.12049 2.21683 1.85499 2.22032 2.20785 1.92372 2.02505 2.33442 1.92925 2.12339 2.23048 2.22826 1.99216 2.06275 2.11008 2.14331 2.02979 0.06975 -3.12383 -3.08844 1.06773 -0.98740 -3.09338 0.00595 -0.00367 3.14006 -0.89881 1.31667 -2.98639 2.68087 -1.38684 0.59328 -1.10397 3.04384 1.02269 1.62722 -0.50816 -2.52930 2.57067 -0.60439 -0.13842 2.96970 2.34691 -0.76342 -0.68927 2.48359 -3.05956 0.05006 -0.00924 3.10039 3.07456 -0.09113 0.01871 3.13621 -0.01975 -3.13561 0.01363 -3.11603 -1.03057 1.14695 -3.13636 3.05786 -1.04780 0.95207 1.05386 -3.05180 -1.05193 0.93762 -2.25629 -3.12030 -0.03103 -1.07868 2.01059 -3.12650 -1.04148 1.06447 0.98652 3.07154 -1.10570 -1.05372 1.03130 3.13725 1.83036 -1.25608 -2.34902 0.84773 -0.28596 2.91079 -0.00583 -3.12662 3.08348 -0.03731 -1.13147 2.99872 0.99907 0.93577 -1.21723 3.06630 3.08696 0.93397 -1.06569 -1.28071 2.87054 0.87817 0.84626 -1.28568 3.00513 2.88279 0.75086 -1.24152 0.00349 -3.13034 3.12382 -0.01001 -0.08905 3.06034 2.05458 -1.07921 -2.25996 0.88943 -0.00243 3.12630 -3.10708 0.02165 0.00013 3.13907 3.13403 -0.01022 -3.12963 0.01479 0.00389 -3.13488 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000001 0.000303 0.000064 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.517672e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 2 2 3 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 13 13 13 14 15 15 15 16 16 16 17 17 18 18 18 19 19 20 21 21 22 23 24 24 25 25 11 15 14 22 11 12 8 10 12 12 19 20 20 23 9 11 26 13 27 28 14 29 30 31 32 33 17 16 34 35 18 36 37 21 38 24 39 40 23 41 42 22 43 44 45 25 46 47 48 1.3325 1.4604 1.3753 1.3654 1.2118 1.2215 1.4831 1.4826 1.3613 1.4298 1.3913 1.3737 1.3102 1.3869 1.5284 1.5406 1.0892 1.5282 1.092 1.0928 1.4918 1.0875 1.089 1.0932 1.0942 1.0936 1.3611 1.5176 1.0906 1.0917 1.5329 1.0948 1.0943 1.4331 1.0777 1.5058 1.0978 1.0962 1.3638 1.0767 1.0784 1.3591 1.079 1.0781 1.0792 1.3327 1.0895 1.0856 1.0853 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 11 14 8 8 10 12 12 19 20 5 5 5 9 9 11 8 8 8 13 13 27 5 5 5 14 14 29 1 1 3 4 4 5 9 9 9 31 31 32 2 2 10 1 1 1 16 16 34 15 15 15 18 18 36 14 14 21 16 16 16 24 24 39 6 6 23 6 6 7 17 17 22 2 2 21 7 7 19 18 18 25 24 24 47 1 2 5 5 5 6 6 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 15 22 10 12 12 19 20 20 23 9 11 26 11 26 26 13 27 28 27 28 28 14 29 30 29 30 30 3 8 8 5 6 6 31 32 33 32 33 33 10 17 17 16 34 35 34 35 35 18 36 37 36 37 37 21 38 38 24 39 40 39 40 40 23 41 41 7 42 42 22 43 43 21 44 44 19 45 45 25 46 46 47 48 48 117.7974 107.2317 117.2699 122.2118 115.8986 128.8524 124.0292 106.9044 105.755 113.4001 110.1487 107.7766 112.3925 108.0939 104.5145 112.7997 110.2615 106.5889 111.0333 109.8646 105.9723 114.2569 106.992 108.1452 110.272 109.2211 107.732 124.5121 110.3794 125.0355 125.0775 118.814 116.0816 110.2795 111.1505 111.917 107.7719 107.7039 107.8522 116.6769 109.515 133.7484 107.1516 107.6662 108.2678 113.0304 111.4969 109.0368 114.6163 107.7022 108.0961 110.4605 109.2357 106.3854 106.7484 125.7728 127.4667 117.0371 108.8551 109.5998 107.5567 108.2415 104.8564 105.3177 121.9214 132.7282 111.4729 121.495 127.0156 106.2827 127.2146 126.501 110.2209 116.0269 133.752 110.5377 121.6613 127.7968 127.6695 114.1425 118.1866 120.8988 122.8026 116.2983 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3.997 -178.9805 -176.9583 61.1722 -56.5781 -177.2367 0.3402 -0.2106 179.9127 -51.4978 75.4383 -171.1094 153.6052 -79.4586 33.9937 -63.2517 174.3994 58.5963 93.2311 -29.1178 -144.9209 147.2872 -34.6317 -7.9289 170.1522 134.473 -43.7347 -39.4968 142.2955 -175.3062 2.8605 -0.527 177.6396 176.1652 -5.2146 1.0703 179.6905 -1.1313 -179.6578 0.7819 -178.5346 -59.0505 65.7126 -179.7032 175.2007 -60.0362 54.548 60.3797 -174.8572 -60.2729 53.7255 -129.271 -178.7781 -1.7746 -61.8004 115.203 -179.1331 -59.6704 60.9915 56.5262 175.9888 -63.3492 -60.3714 59.0913 179.7532 104.8693 -71.9685 -134.5907 48.5715 -16.3862 166.7761 -0.3325 -179.1424 176.6698 -2.1401 -64.8301 171.8125 57.2409 53.6138 -69.7436 175.6848 176.8676 53.5101 -61.0614 -73.3796 164.4698 50.3151 48.4864 -73.6642 172.1811 165.1713 43.0206 -71.1341 0.1985 -179.3564 178.9819 -0.5729 -5.1021 175.345 117.7193 -61.8337 -129.486 50.9611 -0.1414 179.1223 -178.0229 1.2408 0.0084 179.8551 179.5675 -0.5859 -179.3143 0.8477 0.2229 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2418.9676764119 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 -0.0647947762 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 3.981921 0.000000 2.252544 3.156417 0.000000 3.568379 4.722972 5.166254 0.000000 2.787242 3.402816 3.495623 2.292746 0.000000 3.234629 5.631719 4.850728 2.284783 2.368386 0.000000 4.487544 7.675355 6.295907 4.107931 4.539162 2.218363 0.000000 2.361946 3.526692 2.446555 3.581880 1.483143 2.881566 4.686542 0.000000 3.711946 3.574920 2.850026 4.806191 2.517176 4.168744 5.933642 1.528380 0.000000 3.623569 2.441151 3.882344 2.736045 1.482565 3.709383 5.912820 2.532325 3.012028 0.000000 1.332504 3.254381 1.211846 4.059205 2.479376 3.648887 5.172679 1.540605 2.550175 3.181638 0.000000 2.930642 4.440703 4.375494 1.221536 1.361334 1.429848 3.579740 2.491075 3.757290 2.411287 3.211494 0.000000 4.904946 4.666072 4.364688 5.149806 3.034332 4.349634 6.050228 2.545918 1.528238 3.533787 3.917114 4.103954 0.000000 3.387869 1.375269 3.413421 3.393839 2.498182 4.587960 6.663643 3.110393 3.638656 1.491847 3.017372 3.282352 4.582076 0.000000 1.460372 4.545902 2.717188 4.597822 4.158719 4.508492 5.414215 3.740042 4.940457 4.752983 2.392327 4.213800 6.253772 4.122190 0.000000 2.396441 5.727181 4.189857 4.614381 4.863950 4.573552 5.017281 4.729015 6.107273 5.556927 3.647389 4.480800 7.266238 5.042295 1.517595 0.000000 3.397259 2.234843 3.856520 3.492963 3.350434 4.975292 6.850099 3.980211 4.784064 2.624186 3.481310 3.706435 5.820021 1.361086 3.711110 4.398824 0.000000 2.987755 5.687328 4.969102 3.805793 4.720104 4.399068 5.027509 5.052456 6.497245 5.218842 4.245345 4.076232 7.515050 4.738833 2.567301 1.532933 3.892838 0.000000 4.133752 6.369566 5.358423 3.507754 3.028386 1.391293 2.260715 3.177887 4.108152 4.419350 4.249126 2.544808 3.908646 5.491111 5.469270 5.660159 6.099482 5.690779 0.000000 3.565008 6.596307 5.532229 2.886202 3.580115 1.373656 1.310181 3.965327 5.355802 4.852253 4.354764 2.475823 5.646705 5.504903 4.527436 4.157091 5.602241 3.952962 2.221275 0.000000 4.014773 2.234796 3.887820 4.900278 4.483321 6.196940 7.989222 4.770117 5.356414 3.724172 3.948353 5.009389 6.566991 2.242915 3.927591 4.799218 1.433139 4.550420 7.265864 6.780717 0.000000 4.304773 1.365423 3.467917 5.448777 4.459898 6.485633 8.393302 4.506784 4.707908 3.598735 3.801074 5.314909 5.935021 2.206424 4.421685 5.577956 2.234548 5.569014 7.359102 7.265090 1.359082 0.000000 4.775668 7.554813 6.200270 4.384531 4.269840 2.190493 1.386937 4.286578 5.270427 5.690645 5.112906 3.592285 5.113469 6.653818 5.928862 5.858160 7.108185 5.971063 1.363832 2.151038 8.251892 8.445944 0.000000 3.919541 5.612482 5.506690 4.467372 5.444220 5.585157 6.451510 5.895804 7.215718 5.552915 4.985902 4.956482 8.306583 4.754283 3.280851 2.591531 3.588510 1.505838 6.927809 5.302742 3.974090 5.205248 7.346614 0.000000 4.416228 5.701066 5.567439 5.571681 6.205660 6.627207 7.536431 6.467021 7.655166 6.182206 5.329857 5.947815 8.890589 5.126846 3.441216 3.034908 3.888909 2.548823 7.920925 6.422224 3.775372 4.994803 8.378416 1.332720 0.000000 2.571938 4.605315 3.046978 3.821350 2.091063 2.424064 3.877193 1.089222 2.134573 3.426093 2.097855 2.622961 2.767844 4.111646 3.958445 4.748219 4.856460 5.183925 2.412739 3.400085 5.696723 5.528160 3.368907 6.248499 6.910487 0.000000 4.026821 2.744868 2.823810 5.050295 2.825424 4.875416 6.790519 2.164341 1.092001 2.761860 2.799655 4.175944 2.173914 3.122670 5.105324 6.372680 4.349658 6.682282 5.007397 6.069984 4.749665 3.916201 6.223210 7.183413 7.502974 3.045235 0.000000 3.924809 4.183229 2.684477 5.659739 3.420911 4.759318 6.249310 2.117500 1.092784 4.017055 2.699426 4.559109 2.159778 4.431121 4.998031 6.244896 5.466176 6.873707 4.581548 5.810278 5.855671 5.140075 5.570985 7.648463 7.981463 2.416604 1.744529 0.000000 4.325817 3.239084 4.904557 2.366110 2.079194 3.832692 6.010751 3.420343 3.970409 1.087515 4.118685 2.468184 4.220738 2.128978 5.416909 5.994826 2.928340 5.390662 4.614614 4.911213 4.185389 4.274193 5.854373 5.647904 6.409494 4.160215 3.775575 5.012831 0.000000 4.352355 2.496570 4.118943 3.704673 2.095086 4.375733 6.572463 2.764653 2.648169 1.088955 3.617123 3.237759 2.949286 2.116857 5.511948 6.461170 3.432936 6.247458 4.806465 5.632237 4.291933 3.829689 6.144288 6.577181 7.119795 3.687046 2.210065 3.693330 1.757805 0.000000 5.814090 5.092711 4.935448 6.170439 4.035907 5.440569 7.090426 3.488998 2.165357 4.303193 4.709245 5.164768 1.093221 5.248586 7.093466 8.201319 6.546566 8.502651 4.936278 6.732081 7.154826 6.352807 6.092389 9.231238 9.734432 3.756653 2.494637 2.501446 4.993614 3.520486 0.000000 5.053488 5.554606 4.779314 5.328332 3.393322 4.075441 5.462025 2.810914 2.177045 4.233379 4.216099 4.199284 1.094206 5.336434 6.433692 7.321046 6.477674 7.638008 3.323059 5.282624 7.300223 6.776184 4.380939 8.593563 9.255762 2.588463 3.084569 2.506862 4.842384 3.834666 1.767102 0.000000 5.125617 4.574827 4.879302 4.618403 2.744921 4.157257 6.029516 2.832400 2.186141 3.027206 4.284731 3.724271 1.093625 4.295867 6.517801 7.420712 5.552110 7.444410 3.833912 5.520726 6.446409 5.911940 5.138189 8.163383 8.837330 3.165262 2.561617 3.081717 3.490142 2.401180 1.765868 1.768333 0.000000 2.070906 3.941284 2.729546 4.789178 4.347958 5.137251 6.299824 4.066631 5.117193 4.595270 2.666328 4.553961 6.499689 3.654747 1.090565 2.188011 3.055971 2.821473 6.168453 5.296625 2.982274 3.560612 6.775796 3.011841 2.886344 4.536637 5.047532 5.250016 5.256912 5.337804 7.271368 6.849077 6.698345 0.000000 2.079451 5.073870 2.631553 5.533132 4.807049 5.114510 5.816092 4.071296 5.094274 5.481727 2.644578 4.994036 6.460872 4.878742 1.091744 2.170090 4.609163 3.512148 5.878122 5.120275 4.635644 4.919253 6.245262 4.230964 4.200737 4.174519 5.313176 4.913118 6.253751 6.110485 7.219827 6.578272 6.891979 1.777059 0.000000 3.334645 6.409073 4.802922 5.649858 5.905388 5.653801 5.933295 5.693939 7.000844 6.515928 4.476821 5.567345 8.231972 5.849093 2.124182 1.094821 5.080088 2.172981 6.709328 5.160430 5.234686 6.057360 6.828722 2.790727 2.840750 5.727244 7.211776 7.048054 6.969916 7.403033 9.127765 8.299717 8.434703 2.560406 2.434057 0.000000 2.587293 6.363386 4.508333 4.725096 4.957641 4.196575 4.220492 4.727562 6.143571 5.898345 3.841446 4.450606 7.182257 5.632425 2.128927 1.094323 5.172443 2.157027 5.141241 3.573278 5.712223 6.387090 5.123647 3.491682 4.078263 4.494890 6.586995 6.218647 6.329907 6.769818 8.149323 7.072979 7.386722 3.064102 2.487560 1.752749 0.000000 3.497849 3.273587 4.516964 2.963345 3.532362 4.698432 6.428989 4.368008 5.396676 3.029726 3.932458 3.475172 6.328055 2.174613 3.762694 4.069197 1.077700 3.226620 5.955276 5.133911 2.257068 3.280966 6.853133 2.873958 3.460172 5.087441 5.123402 6.112506 3.039841 4.005378 7.156610 6.868356 5.979728 3.250670 4.788496 4.775035 4.823255 0.000000 3.840669 6.724757 5.938699 4.204660 5.430460 4.662810 4.861342 5.823702 7.318912 6.034932 5.146287 4.571363 8.228885 5.702595 3.477720 2.154718 4.876096 1.097814 5.923067 3.916269 5.599064 6.647824 5.987489 2.114256 3.203999 5.804348 7.595297 7.695895 6.091551 7.083446 9.256711 8.246308 8.125689 3.863771 4.304003 2.585897 2.373170 4.097264 0.000000 2.605069 5.129814 4.678046 2.711562 3.768541 3.479610 4.430536 4.306365 5.769560 4.296285 3.776134 3.027572 6.664026 4.030933 2.750507 2.163057 3.367174 1.096170 4.828511 3.222269 4.320501 5.247343 5.254006 2.121915 3.269115 4.467774 5.980046 6.271939 4.394802 5.346992 7.676559 6.798781 6.501336 3.018802 3.778341 3.070999 2.560628 2.655493 1.738930 0.000000 4.557077 6.168621 5.370306 3.900384 2.933875 2.163096 3.320658 3.019598 3.569816 4.197578 4.359125 2.864959 3.042699 5.419810 5.976736 6.384929 6.241450 6.440211 1.076659 3.245337 7.374246 7.288192 2.238724 7.577837 8.508544 2.378394 4.483253 4.101977 4.441413 4.345227 4.015448 2.402918 2.943817 6.577364 6.345322 7.442112 5.959100 6.244841 6.787056 5.530078 0.000000 3.496921 6.593028 5.666136 2.783153 3.936776 2.144245 2.140298 4.433462 5.916294 5.023405 4.526001 2.751699 6.381643 5.438231 4.187298 3.532249 5.272604 3.081338 3.247914 1.078435 6.421607 7.090273 3.206099 4.418137 5.596628 4.051158 6.502278 6.389610 5.017098 5.936529 7.471710 6.142590 6.216525 4.895544 4.903428 4.487091 3.050127 4.652285 2.905902 2.435921 4.222778 0.000000 4.587722 3.275862 4.575563 5.602335 5.430495 6.945089 8.587233 5.688800 6.347795 4.748862 4.707921 5.816428 7.603464 3.288893 4.168692 4.863588 2.255761 4.588754 8.084201 7.370646 1.078961 2.180779 8.980667 3.720303 3.211235 6.551324 5.767768 6.773842 5.132715 5.362360 8.199597 8.302759 7.505572 3.123845 4.844937 5.089722 5.879462 2.741278 5.594533 4.592659 8.280798 6.884013 0.000000 5.069710 2.078104 3.827018 6.495390 5.337380 7.405650 9.284669 5.191341 5.159285 4.494603 4.431318 6.287520 6.411356 3.202016 5.071667 6.319961 3.305105 6.460987 8.195209 8.203479 2.244080 1.078093 9.283236 6.058677 5.673343 6.206430 4.277497 5.438485 5.221308 4.542957 6.678365 7.292351 6.492985 4.186547 5.388503 6.693304 7.134389 4.335906 7.552242 6.222535 8.063919 8.061182 2.747872 0.000000 5.700553 8.458981 6.965059 5.430401 5.193244 3.246756 2.158590 5.077337 5.878446 6.611227 5.948630 4.620595 5.558376 7.624699 6.826026 6.766971 8.140475 6.972632 2.197435 3.175169 9.258384 9.386186 1.079181 8.377396 9.390489 4.088490 6.893604 6.069239 6.792704 6.963508 6.438372 4.675715 5.661802 7.713375 7.033325 7.690378 5.957338 7.919269 6.943512 6.301669 2.756509 4.194143 10.000956 10.182668 0.000000 4.622918 5.886256 6.243290 4.318460 5.653668 5.785279 6.722483 6.348319 7.656715 5.616119 5.636301 5.051982 8.626438 4.900240 4.221531 3.545763 3.697244 2.190151 7.170105 5.524582 4.246529 5.543023 7.626412 1.089546 2.082066 6.737148 7.587100 8.212068 5.504214 6.666683 9.562378 8.943736 8.347198 3.921831 5.228483 3.830398 4.332032 2.785164 2.512368 2.456349 7.804866 4.601102 4.011053 6.456325 8.678223 0.000000 5.360554 6.041106 6.329215 6.220018 6.923413 7.505993 8.509038 7.275457 8.384018 6.700800 6.168681 6.708339 9.613095 5.541535 4.433652 4.119988 4.219423 3.522382 8.824600 7.354928 3.916225 5.187317 9.340532 2.107235 1.085554 7.807008 8.120967 8.754881 6.851869 7.608071 10.417403 10.057162 9.501546 3.739293 5.168363 3.882059 5.160733 3.814948 4.092062 4.145605 9.369542 6.510659 3.133986 5.794340 10.370635 2.404994 0.000000 4.220772 5.767066 5.149335 6.067767 6.375715 6.812755 7.633119 6.385188 7.518365 6.463489 5.079831 6.242897 8.848931 5.376150 2.990137 2.751837 4.270212 2.854670 8.018385 6.607949 3.963057 5.001953 8.434399 2.126284 1.085272 6.787291 7.392017 7.698593 6.853231 7.333735 9.654205 9.185820 8.928938 2.449530 3.519452 2.302181 3.802639 4.053780 3.563556 3.663791 8.595335 5.862288 3.408358 5.549435 9.399982 3.071992 1.843953 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2856460 0.2217771 0.1597243 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 688 RedAO= T EigKep= 1.57D-06 NBF= 688 NBsUse= 688 1.00D-06 EigRej= -1.00D+00 NBFU= 688 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 710 710 710 710 710 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1165.29100856355 -1165.29100856 1 1.160442606243e+03 -7.554256781706e+03 2.809618004625e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4954521600 LenX= 4953476932 LenY= 4952967850 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 48. Will process 49 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 9.8629, EpsInf= 2.0435) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 14851 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 4954521600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 364. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 820000000 NMat= 144 IRICut= 360 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 5.48D-14 1.00D-09 XBig12= 2.24D+02 4.40D+00. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 5.48D-14 1.00D-09 XBig12= 5.01D+01 9.65D-01. 144 vectors produced by pass 2 Test12= 5.48D-14 1.00D-09 XBig12= 4.22D-01 4.55D-02. 144 vectors produced by pass 3 Test12= 5.48D-14 1.00D-09 XBig12= 2.11D-03 3.66D-03. 144 vectors produced by pass 4 Test12= 5.48D-14 1.00D-09 XBig12= 4.18D-06 1.33D-04. 121 vectors produced by pass 5 Test12= 5.48D-14 1.00D-09 XBig12= 7.91D-09 6.56D-06. 42 vectors produced by pass 6 Test12= 5.48D-14 1.00D-09 XBig12= 1.27D-11 3.13D-07. 3 vectors produced by pass 7 Test12= 5.48D-14 1.00D-09 XBig12= 1.85D-14 1.44D-08. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 886 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 320.01 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 354.595 -10.914 333.051 -0.898 18.204 272.384 374.368 -9.027 367.224 -3.649 27.035 309.050 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT176363.200S Wed Jan 12 08:21:58 2022 -2.72035936e-01 1.34319064e+00 3.78395270e-01 3.54595344e+02 -1.09143717e+01 3.33051361e+02 -8.98296604e-01 1.82038182e+01 2.72384487e+02 -13.3672 -1.9352 -0.0008 -0.0007 -0.0002 11.6259 32.0389 36.2727 37.7559 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/CONF58/op #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 CONF58 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 2418.9676764119 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 -0.0647947762 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 3.981921 0.000000 2.252544 3.156417 0.000000 3.568379 4.722972 5.166254 0.000000 2.787242 3.402816 3.495623 2.292746 0.000000 3.234629 5.631719 4.850728 2.284783 2.368386 0.000000 4.487544 7.675355 6.295907 4.107931 4.539162 2.218363 0.000000 2.361946 3.526692 2.446555 3.581880 1.483143 2.881566 4.686542 0.000000 3.711946 3.574920 2.850026 4.806191 2.517176 4.168744 5.933642 1.528380 0.000000 3.623569 2.441151 3.882344 2.736045 1.482565 3.709383 5.912820 2.532325 3.012028 0.000000 1.332504 3.254381 1.211846 4.059205 2.479376 3.648887 5.172679 1.540605 2.550175 3.181638 0.000000 2.930642 4.440703 4.375494 1.221536 1.361334 1.429848 3.579740 2.491075 3.757290 2.411287 3.211494 0.000000 4.904946 4.666072 4.364688 5.149806 3.034332 4.349634 6.050228 2.545918 1.528238 3.533787 3.917114 4.103954 0.000000 3.387869 1.375269 3.413421 3.393839 2.498182 4.587960 6.663643 3.110393 3.638656 1.491847 3.017372 3.282352 4.582076 0.000000 1.460372 4.545902 2.717188 4.597822 4.158719 4.508492 5.414215 3.740042 4.940457 4.752983 2.392327 4.213800 6.253772 4.122190 0.000000 2.396441 5.727181 4.189857 4.614381 4.863950 4.573552 5.017281 4.729015 6.107273 5.556927 3.647389 4.480800 7.266238 5.042295 1.517595 0.000000 3.397259 2.234843 3.856520 3.492963 3.350434 4.975292 6.850099 3.980211 4.784064 2.624186 3.481310 3.706435 5.820021 1.361086 3.711110 4.398824 0.000000 2.987755 5.687328 4.969102 3.805793 4.720104 4.399068 5.027509 5.052456 6.497245 5.218842 4.245345 4.076232 7.515050 4.738833 2.567301 1.532933 3.892838 0.000000 4.133752 6.369566 5.358423 3.507754 3.028386 1.391293 2.260715 3.177887 4.108152 4.419350 4.249126 2.544808 3.908646 5.491111 5.469270 5.660159 6.099482 5.690779 0.000000 3.565008 6.596307 5.532229 2.886202 3.580115 1.373656 1.310181 3.965327 5.355802 4.852253 4.354764 2.475823 5.646705 5.504903 4.527436 4.157091 5.602241 3.952962 2.221275 0.000000 4.014773 2.234796 3.887820 4.900278 4.483321 6.196940 7.989222 4.770117 5.356414 3.724172 3.948353 5.009389 6.566991 2.242915 3.927591 4.799218 1.433139 4.550420 7.265864 6.780717 0.000000 4.304773 1.365423 3.467917 5.448777 4.459898 6.485633 8.393302 4.506784 4.707908 3.598735 3.801074 5.314909 5.935021 2.206424 4.421685 5.577956 2.234548 5.569014 7.359102 7.265090 1.359082 0.000000 4.775668 7.554813 6.200270 4.384531 4.269840 2.190493 1.386937 4.286578 5.270427 5.690645 5.112906 3.592285 5.113469 6.653818 5.928862 5.858160 7.108185 5.971063 1.363832 2.151038 8.251892 8.445944 0.000000 3.919541 5.612482 5.506690 4.467372 5.444220 5.585157 6.451510 5.895804 7.215718 5.552915 4.985902 4.956482 8.306583 4.754283 3.280851 2.591531 3.588510 1.505838 6.927809 5.302742 3.974090 5.205248 7.346614 0.000000 4.416228 5.701066 5.567439 5.571681 6.205660 6.627207 7.536431 6.467021 7.655166 6.182206 5.329857 5.947815 8.890589 5.126846 3.441216 3.034908 3.888909 2.548823 7.920925 6.422224 3.775372 4.994803 8.378416 1.332720 0.000000 2.571938 4.605315 3.046978 3.821350 2.091063 2.424064 3.877193 1.089222 2.134573 3.426093 2.097855 2.622961 2.767844 4.111646 3.958445 4.748219 4.856460 5.183925 2.412739 3.400085 5.696723 5.528160 3.368907 6.248499 6.910487 0.000000 4.026821 2.744868 2.823810 5.050295 2.825424 4.875416 6.790519 2.164341 1.092001 2.761860 2.799655 4.175944 2.173914 3.122670 5.105324 6.372680 4.349658 6.682282 5.007397 6.069984 4.749665 3.916201 6.223210 7.183413 7.502974 3.045235 0.000000 3.924809 4.183229 2.684477 5.659739 3.420911 4.759318 6.249310 2.117500 1.092784 4.017055 2.699426 4.559109 2.159778 4.431121 4.998031 6.244896 5.466176 6.873707 4.581548 5.810278 5.855671 5.140075 5.570985 7.648463 7.981463 2.416604 1.744529 0.000000 4.325817 3.239084 4.904557 2.366110 2.079194 3.832692 6.010751 3.420343 3.970409 1.087515 4.118685 2.468184 4.220738 2.128978 5.416909 5.994826 2.928340 5.390662 4.614614 4.911213 4.185389 4.274193 5.854373 5.647904 6.409494 4.160215 3.775575 5.012831 0.000000 4.352355 2.496570 4.118943 3.704673 2.095086 4.375733 6.572463 2.764653 2.648169 1.088955 3.617123 3.237759 2.949286 2.116857 5.511948 6.461170 3.432936 6.247458 4.806465 5.632237 4.291933 3.829689 6.144288 6.577181 7.119795 3.687046 2.210065 3.693330 1.757805 0.000000 5.814090 5.092711 4.935448 6.170439 4.035907 5.440569 7.090426 3.488998 2.165357 4.303193 4.709245 5.164768 1.093221 5.248586 7.093466 8.201319 6.546566 8.502651 4.936278 6.732081 7.154826 6.352807 6.092389 9.231238 9.734432 3.756653 2.494637 2.501446 4.993614 3.520486 0.000000 5.053488 5.554606 4.779314 5.328332 3.393322 4.075441 5.462025 2.810914 2.177045 4.233379 4.216099 4.199284 1.094206 5.336434 6.433692 7.321046 6.477674 7.638008 3.323059 5.282624 7.300223 6.776184 4.380939 8.593563 9.255762 2.588463 3.084569 2.506862 4.842384 3.834666 1.767102 0.000000 5.125617 4.574827 4.879302 4.618403 2.744921 4.157257 6.029516 2.832400 2.186141 3.027206 4.284731 3.724271 1.093625 4.295867 6.517801 7.420712 5.552110 7.444410 3.833912 5.520726 6.446409 5.911940 5.138189 8.163383 8.837330 3.165262 2.561617 3.081717 3.490142 2.401180 1.765868 1.768333 0.000000 2.070906 3.941284 2.729546 4.789178 4.347958 5.137251 6.299824 4.066631 5.117193 4.595270 2.666328 4.553961 6.499689 3.654747 1.090565 2.188011 3.055971 2.821473 6.168453 5.296625 2.982274 3.560612 6.775796 3.011841 2.886344 4.536637 5.047532 5.250016 5.256912 5.337804 7.271368 6.849077 6.698345 0.000000 2.079451 5.073870 2.631553 5.533132 4.807049 5.114510 5.816092 4.071296 5.094274 5.481727 2.644578 4.994036 6.460872 4.878742 1.091744 2.170090 4.609163 3.512148 5.878122 5.120275 4.635644 4.919253 6.245262 4.230964 4.200737 4.174519 5.313176 4.913118 6.253751 6.110485 7.219827 6.578272 6.891979 1.777059 0.000000 3.334645 6.409073 4.802922 5.649858 5.905388 5.653801 5.933295 5.693939 7.000844 6.515928 4.476821 5.567345 8.231972 5.849093 2.124182 1.094821 5.080088 2.172981 6.709328 5.160430 5.234686 6.057360 6.828722 2.790727 2.840750 5.727244 7.211776 7.048054 6.969916 7.403033 9.127765 8.299717 8.434703 2.560406 2.434057 0.000000 2.587293 6.363386 4.508333 4.725096 4.957641 4.196575 4.220492 4.727562 6.143571 5.898345 3.841446 4.450606 7.182257 5.632425 2.128927 1.094323 5.172443 2.157027 5.141241 3.573278 5.712223 6.387090 5.123647 3.491682 4.078263 4.494890 6.586995 6.218647 6.329907 6.769818 8.149323 7.072979 7.386722 3.064102 2.487560 1.752749 0.000000 3.497849 3.273587 4.516964 2.963345 3.532362 4.698432 6.428989 4.368008 5.396676 3.029726 3.932458 3.475172 6.328055 2.174613 3.762694 4.069197 1.077700 3.226620 5.955276 5.133911 2.257068 3.280966 6.853133 2.873958 3.460172 5.087441 5.123402 6.112506 3.039841 4.005378 7.156610 6.868356 5.979728 3.250670 4.788496 4.775035 4.823255 0.000000 3.840669 6.724757 5.938699 4.204660 5.430460 4.662810 4.861342 5.823702 7.318912 6.034932 5.146287 4.571363 8.228885 5.702595 3.477720 2.154718 4.876096 1.097814 5.923067 3.916269 5.599064 6.647824 5.987489 2.114256 3.203999 5.804348 7.595297 7.695895 6.091551 7.083446 9.256711 8.246308 8.125689 3.863771 4.304003 2.585897 2.373170 4.097264 0.000000 2.605069 5.129814 4.678046 2.711562 3.768541 3.479610 4.430536 4.306365 5.769560 4.296285 3.776134 3.027572 6.664026 4.030933 2.750507 2.163057 3.367174 1.096170 4.828511 3.222269 4.320501 5.247343 5.254006 2.121915 3.269115 4.467774 5.980046 6.271939 4.394802 5.346992 7.676559 6.798781 6.501336 3.018802 3.778341 3.070999 2.560628 2.655493 1.738930 0.000000 4.557077 6.168621 5.370306 3.900384 2.933875 2.163096 3.320658 3.019598 3.569816 4.197578 4.359125 2.864959 3.042699 5.419810 5.976736 6.384929 6.241450 6.440211 1.076659 3.245337 7.374246 7.288192 2.238724 7.577837 8.508544 2.378394 4.483253 4.101977 4.441413 4.345227 4.015448 2.402918 2.943817 6.577364 6.345322 7.442112 5.959100 6.244841 6.787056 5.530078 0.000000 3.496921 6.593028 5.666136 2.783153 3.936776 2.144245 2.140298 4.433462 5.916294 5.023405 4.526001 2.751699 6.381643 5.438231 4.187298 3.532249 5.272604 3.081338 3.247914 1.078435 6.421607 7.090273 3.206099 4.418137 5.596628 4.051158 6.502278 6.389610 5.017098 5.936529 7.471710 6.142590 6.216525 4.895544 4.903428 4.487091 3.050127 4.652285 2.905902 2.435921 4.222778 0.000000 4.587722 3.275862 4.575563 5.602335 5.430495 6.945089 8.587233 5.688800 6.347795 4.748862 4.707921 5.816428 7.603464 3.288893 4.168692 4.863588 2.255761 4.588754 8.084201 7.370646 1.078961 2.180779 8.980667 3.720303 3.211235 6.551324 5.767768 6.773842 5.132715 5.362360 8.199597 8.302759 7.505572 3.123845 4.844937 5.089722 5.879462 2.741278 5.594533 4.592659 8.280798 6.884013 0.000000 5.069710 2.078104 3.827018 6.495390 5.337380 7.405650 9.284669 5.191341 5.159285 4.494603 4.431318 6.287520 6.411356 3.202016 5.071667 6.319961 3.305105 6.460987 8.195209 8.203479 2.244080 1.078093 9.283236 6.058677 5.673343 6.206430 4.277497 5.438485 5.221308 4.542957 6.678365 7.292351 6.492985 4.186547 5.388503 6.693304 7.134389 4.335906 7.552242 6.222535 8.063919 8.061182 2.747872 0.000000 5.700553 8.458981 6.965059 5.430401 5.193244 3.246756 2.158590 5.077337 5.878446 6.611227 5.948630 4.620595 5.558376 7.624699 6.826026 6.766971 8.140475 6.972632 2.197435 3.175169 9.258384 9.386186 1.079181 8.377396 9.390489 4.088490 6.893604 6.069239 6.792704 6.963508 6.438372 4.675715 5.661802 7.713375 7.033325 7.690378 5.957338 7.919269 6.943512 6.301669 2.756509 4.194143 10.000956 10.182668 0.000000 4.622918 5.886256 6.243290 4.318460 5.653668 5.785279 6.722483 6.348319 7.656715 5.616119 5.636301 5.051982 8.626438 4.900240 4.221531 3.545763 3.697244 2.190151 7.170105 5.524582 4.246529 5.543023 7.626412 1.089546 2.082066 6.737148 7.587100 8.212068 5.504214 6.666683 9.562378 8.943736 8.347198 3.921831 5.228483 3.830398 4.332032 2.785164 2.512368 2.456349 7.804866 4.601102 4.011053 6.456325 8.678223 0.000000 5.360554 6.041106 6.329215 6.220018 6.923413 7.505993 8.509038 7.275457 8.384018 6.700800 6.168681 6.708339 9.613095 5.541535 4.433652 4.119988 4.219423 3.522382 8.824600 7.354928 3.916225 5.187317 9.340532 2.107235 1.085554 7.807008 8.120967 8.754881 6.851869 7.608071 10.417403 10.057162 9.501546 3.739293 5.168363 3.882059 5.160733 3.814948 4.092062 4.145605 9.369542 6.510659 3.133986 5.794340 10.370635 2.404994 0.000000 4.220772 5.767066 5.149335 6.067767 6.375715 6.812755 7.633119 6.385188 7.518365 6.463489 5.079831 6.242897 8.848931 5.376150 2.990137 2.751837 4.270212 2.854670 8.018385 6.607949 3.963057 5.001953 8.434399 2.126284 1.085272 6.787291 7.392017 7.698593 6.853231 7.333735 9.654205 9.185820 8.928938 2.449530 3.519452 2.302181 3.802639 4.053780 3.563556 3.663791 8.595335 5.862288 3.408358 5.549435 9.399982 3.071992 1.843953 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2856460 0.2217771 0.1597243 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 688 RedAO= T EigKep= 1.57D-06 NBF= 688 NBsUse= 688 1.00D-06 EigRej= -1.00D+00 NBFU= 688 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 710 709 709 709 710 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1165.29100856367 -1165.29100856379 -0.000000000122 -1165.29100856 2 1.160442606056e+03 -7.554256782338e+03 2.809618005444e+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. PT2357.100S Wed Jan 12 08:23:31 2022 GINC-DEPAZ20 PAULAPLA 12-Jan-2022 0 Wavefunction pefurazoate CONF58 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1165.2910086 RMSD=8.341e-10 Dipole=-1.1474175,0.2698622,0.7949561 Quadrupole=-12.1300094,17.1413181,-5.0113087,-3.2426791,6.123005,7.2070287 PG=C01 [X(C18H23N3O4)] 0 0.5167511901 -0.8998893424 0.8364233155 0 -3.3388290095 -0.0219943583 0.3679160403 0 -1.0563335116 -0.7083061042 2.437253257 0 0.502609391 1.0063788735 -2.1800766453 0 -0.3676214487 1.5594276759 -0.1322682514 0 1.9634042787 1.6432875848 -0.5428054985 0 4.163585681 1.4234317792 -0.363921187 0 -0.2086754147 1.2955856238 1.3185368846 0 -1.1439430719 2.1299044364 2.1932544101 0 -1.7399178503 1.4898299899 -0.6890075821 0 -0.3328655888 -0.2139678098 1.6001187045 0 0.6451135096 1.363604676 -1.0206662534 0 -0.9457696767 3.6335841905 2.0056720834 0 -2.3714669172 0.1414700088 -0.5958548549 0 0.5178948096 -2.3553068013 0.9566095899 0 1.6147592882 -2.8785671231 0.0476643858 0 -2.16790797 -1.0397594343 -1.2406923896 0 1.3826218836 -2.6227439843 -1.4458387517 0 2.4066109041 2.7234650336 0.2138186941 0 3.073363655 0.9040225202 -0.8720596499 0 -3.0519093135 -1.9952593785 -0.6411510943 0 -3.7360688246 -1.3276490802 0.3249373849 0 3.758198695 2.5671712521 0.3077298363 0 0.3311330056 -3.4573970326 -2.1279492108 0 -0.368524196 -4.4673359033 -1.6115727847 0 0.8171644238 1.5405507632 1.5906573204 0 -2.183023115 1.8461156335 2.0136925209 0 -0.9314787471 1.8537189786 3.2289944439 0 -1.6778937291 1.8059146932 -1.7277240238 0 -2.3580924351 2.2126580982 -0.1587216755 0 -1.6225395529 4.1894954487 2.6599474791 0 0.0776608368 3.9308942166 2.253629366 0 -1.1459184115 3.946521579 0.9770675326 0 -0.4741995114 -2.7112843655 0.6766793588 0 0.706961618 -2.6123205422 2.0006894812 0 1.7231340989 -3.9509083233 0.2399480863 0 2.5579514473 -2.4137236939 0.3507343393 0 -1.458352007 -1.2105122255 -2.0336681387 0 2.3275052507 -2.7764984925 -1.9831942198 0 1.1379575531 -1.5660304854 -1.6042208854 0 1.7326539787 3.4838825413 0.5698260484 0 2.9960854999 0.0023683466 -1.4586340232 0 -3.1538997946 -3.0389565078 -0.8950221344 0 -4.4986863922 -1.6135917712 1.0312910195 0 4.4653966786 3.2115144954 0.8070541295 0 0.1488522904 -3.1830023211 -3.1665023748 0 -1.0974738258 -5.0042304215 -2.2105753108 0 -0.2517523539 -4.7991452692 -0.5848878421 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/CONF58/op #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 CONF58 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 2418.9676764119 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 -0.0647947762 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 3.981921 0.000000 2.252544 3.156417 0.000000 3.568379 4.722972 5.166254 0.000000 2.787242 3.402816 3.495623 2.292746 0.000000 3.234629 5.631719 4.850728 2.284783 2.368386 0.000000 4.487544 7.675355 6.295907 4.107931 4.539162 2.218363 0.000000 2.361946 3.526692 2.446555 3.581880 1.483143 2.881566 4.686542 0.000000 3.711946 3.574920 2.850026 4.806191 2.517176 4.168744 5.933642 1.528380 0.000000 3.623569 2.441151 3.882344 2.736045 1.482565 3.709383 5.912820 2.532325 3.012028 0.000000 1.332504 3.254381 1.211846 4.059205 2.479376 3.648887 5.172679 1.540605 2.550175 3.181638 0.000000 2.930642 4.440703 4.375494 1.221536 1.361334 1.429848 3.579740 2.491075 3.757290 2.411287 3.211494 0.000000 4.904946 4.666072 4.364688 5.149806 3.034332 4.349634 6.050228 2.545918 1.528238 3.533787 3.917114 4.103954 0.000000 3.387869 1.375269 3.413421 3.393839 2.498182 4.587960 6.663643 3.110393 3.638656 1.491847 3.017372 3.282352 4.582076 0.000000 1.460372 4.545902 2.717188 4.597822 4.158719 4.508492 5.414215 3.740042 4.940457 4.752983 2.392327 4.213800 6.253772 4.122190 0.000000 2.396441 5.727181 4.189857 4.614381 4.863950 4.573552 5.017281 4.729015 6.107273 5.556927 3.647389 4.480800 7.266238 5.042295 1.517595 0.000000 3.397259 2.234843 3.856520 3.492963 3.350434 4.975292 6.850099 3.980211 4.784064 2.624186 3.481310 3.706435 5.820021 1.361086 3.711110 4.398824 0.000000 2.987755 5.687328 4.969102 3.805793 4.720104 4.399068 5.027509 5.052456 6.497245 5.218842 4.245345 4.076232 7.515050 4.738833 2.567301 1.532933 3.892838 0.000000 4.133752 6.369566 5.358423 3.507754 3.028386 1.391293 2.260715 3.177887 4.108152 4.419350 4.249126 2.544808 3.908646 5.491111 5.469270 5.660159 6.099482 5.690779 0.000000 3.565008 6.596307 5.532229 2.886202 3.580115 1.373656 1.310181 3.965327 5.355802 4.852253 4.354764 2.475823 5.646705 5.504903 4.527436 4.157091 5.602241 3.952962 2.221275 0.000000 4.014773 2.234796 3.887820 4.900278 4.483321 6.196940 7.989222 4.770117 5.356414 3.724172 3.948353 5.009389 6.566991 2.242915 3.927591 4.799218 1.433139 4.550420 7.265864 6.780717 0.000000 4.304773 1.365423 3.467917 5.448777 4.459898 6.485633 8.393302 4.506784 4.707908 3.598735 3.801074 5.314909 5.935021 2.206424 4.421685 5.577956 2.234548 5.569014 7.359102 7.265090 1.359082 0.000000 4.775668 7.554813 6.200270 4.384531 4.269840 2.190493 1.386937 4.286578 5.270427 5.690645 5.112906 3.592285 5.113469 6.653818 5.928862 5.858160 7.108185 5.971063 1.363832 2.151038 8.251892 8.445944 0.000000 3.919541 5.612482 5.506690 4.467372 5.444220 5.585157 6.451510 5.895804 7.215718 5.552915 4.985902 4.956482 8.306583 4.754283 3.280851 2.591531 3.588510 1.505838 6.927809 5.302742 3.974090 5.205248 7.346614 0.000000 4.416228 5.701066 5.567439 5.571681 6.205660 6.627207 7.536431 6.467021 7.655166 6.182206 5.329857 5.947815 8.890589 5.126846 3.441216 3.034908 3.888909 2.548823 7.920925 6.422224 3.775372 4.994803 8.378416 1.332720 0.000000 2.571938 4.605315 3.046978 3.821350 2.091063 2.424064 3.877193 1.089222 2.134573 3.426093 2.097855 2.622961 2.767844 4.111646 3.958445 4.748219 4.856460 5.183925 2.412739 3.400085 5.696723 5.528160 3.368907 6.248499 6.910487 0.000000 4.026821 2.744868 2.823810 5.050295 2.825424 4.875416 6.790519 2.164341 1.092001 2.761860 2.799655 4.175944 2.173914 3.122670 5.105324 6.372680 4.349658 6.682282 5.007397 6.069984 4.749665 3.916201 6.223210 7.183413 7.502974 3.045235 0.000000 3.924809 4.183229 2.684477 5.659739 3.420911 4.759318 6.249310 2.117500 1.092784 4.017055 2.699426 4.559109 2.159778 4.431121 4.998031 6.244896 5.466176 6.873707 4.581548 5.810278 5.855671 5.140075 5.570985 7.648463 7.981463 2.416604 1.744529 0.000000 4.325817 3.239084 4.904557 2.366110 2.079194 3.832692 6.010751 3.420343 3.970409 1.087515 4.118685 2.468184 4.220738 2.128978 5.416909 5.994826 2.928340 5.390662 4.614614 4.911213 4.185389 4.274193 5.854373 5.647904 6.409494 4.160215 3.775575 5.012831 0.000000 4.352355 2.496570 4.118943 3.704673 2.095086 4.375733 6.572463 2.764653 2.648169 1.088955 3.617123 3.237759 2.949286 2.116857 5.511948 6.461170 3.432936 6.247458 4.806465 5.632237 4.291933 3.829689 6.144288 6.577181 7.119795 3.687046 2.210065 3.693330 1.757805 0.000000 5.814090 5.092711 4.935448 6.170439 4.035907 5.440569 7.090426 3.488998 2.165357 4.303193 4.709245 5.164768 1.093221 5.248586 7.093466 8.201319 6.546566 8.502651 4.936278 6.732081 7.154826 6.352807 6.092389 9.231238 9.734432 3.756653 2.494637 2.501446 4.993614 3.520486 0.000000 5.053488 5.554606 4.779314 5.328332 3.393322 4.075441 5.462025 2.810914 2.177045 4.233379 4.216099 4.199284 1.094206 5.336434 6.433692 7.321046 6.477674 7.638008 3.323059 5.282624 7.300223 6.776184 4.380939 8.593563 9.255762 2.588463 3.084569 2.506862 4.842384 3.834666 1.767102 0.000000 5.125617 4.574827 4.879302 4.618403 2.744921 4.157257 6.029516 2.832400 2.186141 3.027206 4.284731 3.724271 1.093625 4.295867 6.517801 7.420712 5.552110 7.444410 3.833912 5.520726 6.446409 5.911940 5.138189 8.163383 8.837330 3.165262 2.561617 3.081717 3.490142 2.401180 1.765868 1.768333 0.000000 2.070906 3.941284 2.729546 4.789178 4.347958 5.137251 6.299824 4.066631 5.117193 4.595270 2.666328 4.553961 6.499689 3.654747 1.090565 2.188011 3.055971 2.821473 6.168453 5.296625 2.982274 3.560612 6.775796 3.011841 2.886344 4.536637 5.047532 5.250016 5.256912 5.337804 7.271368 6.849077 6.698345 0.000000 2.079451 5.073870 2.631553 5.533132 4.807049 5.114510 5.816092 4.071296 5.094274 5.481727 2.644578 4.994036 6.460872 4.878742 1.091744 2.170090 4.609163 3.512148 5.878122 5.120275 4.635644 4.919253 6.245262 4.230964 4.200737 4.174519 5.313176 4.913118 6.253751 6.110485 7.219827 6.578272 6.891979 1.777059 0.000000 3.334645 6.409073 4.802922 5.649858 5.905388 5.653801 5.933295 5.693939 7.000844 6.515928 4.476821 5.567345 8.231972 5.849093 2.124182 1.094821 5.080088 2.172981 6.709328 5.160430 5.234686 6.057360 6.828722 2.790727 2.840750 5.727244 7.211776 7.048054 6.969916 7.403033 9.127765 8.299717 8.434703 2.560406 2.434057 0.000000 2.587293 6.363386 4.508333 4.725096 4.957641 4.196575 4.220492 4.727562 6.143571 5.898345 3.841446 4.450606 7.182257 5.632425 2.128927 1.094323 5.172443 2.157027 5.141241 3.573278 5.712223 6.387090 5.123647 3.491682 4.078263 4.494890 6.586995 6.218647 6.329907 6.769818 8.149323 7.072979 7.386722 3.064102 2.487560 1.752749 0.000000 3.497849 3.273587 4.516964 2.963345 3.532362 4.698432 6.428989 4.368008 5.396676 3.029726 3.932458 3.475172 6.328055 2.174613 3.762694 4.069197 1.077700 3.226620 5.955276 5.133911 2.257068 3.280966 6.853133 2.873958 3.460172 5.087441 5.123402 6.112506 3.039841 4.005378 7.156610 6.868356 5.979728 3.250670 4.788496 4.775035 4.823255 0.000000 3.840669 6.724757 5.938699 4.204660 5.430460 4.662810 4.861342 5.823702 7.318912 6.034932 5.146287 4.571363 8.228885 5.702595 3.477720 2.154718 4.876096 1.097814 5.923067 3.916269 5.599064 6.647824 5.987489 2.114256 3.203999 5.804348 7.595297 7.695895 6.091551 7.083446 9.256711 8.246308 8.125689 3.863771 4.304003 2.585897 2.373170 4.097264 0.000000 2.605069 5.129814 4.678046 2.711562 3.768541 3.479610 4.430536 4.306365 5.769560 4.296285 3.776134 3.027572 6.664026 4.030933 2.750507 2.163057 3.367174 1.096170 4.828511 3.222269 4.320501 5.247343 5.254006 2.121915 3.269115 4.467774 5.980046 6.271939 4.394802 5.346992 7.676559 6.798781 6.501336 3.018802 3.778341 3.070999 2.560628 2.655493 1.738930 0.000000 4.557077 6.168621 5.370306 3.900384 2.933875 2.163096 3.320658 3.019598 3.569816 4.197578 4.359125 2.864959 3.042699 5.419810 5.976736 6.384929 6.241450 6.440211 1.076659 3.245337 7.374246 7.288192 2.238724 7.577837 8.508544 2.378394 4.483253 4.101977 4.441413 4.345227 4.015448 2.402918 2.943817 6.577364 6.345322 7.442112 5.959100 6.244841 6.787056 5.530078 0.000000 3.496921 6.593028 5.666136 2.783153 3.936776 2.144245 2.140298 4.433462 5.916294 5.023405 4.526001 2.751699 6.381643 5.438231 4.187298 3.532249 5.272604 3.081338 3.247914 1.078435 6.421607 7.090273 3.206099 4.418137 5.596628 4.051158 6.502278 6.389610 5.017098 5.936529 7.471710 6.142590 6.216525 4.895544 4.903428 4.487091 3.050127 4.652285 2.905902 2.435921 4.222778 0.000000 4.587722 3.275862 4.575563 5.602335 5.430495 6.945089 8.587233 5.688800 6.347795 4.748862 4.707921 5.816428 7.603464 3.288893 4.168692 4.863588 2.255761 4.588754 8.084201 7.370646 1.078961 2.180779 8.980667 3.720303 3.211235 6.551324 5.767768 6.773842 5.132715 5.362360 8.199597 8.302759 7.505572 3.123845 4.844937 5.089722 5.879462 2.741278 5.594533 4.592659 8.280798 6.884013 0.000000 5.069710 2.078104 3.827018 6.495390 5.337380 7.405650 9.284669 5.191341 5.159285 4.494603 4.431318 6.287520 6.411356 3.202016 5.071667 6.319961 3.305105 6.460987 8.195209 8.203479 2.244080 1.078093 9.283236 6.058677 5.673343 6.206430 4.277497 5.438485 5.221308 4.542957 6.678365 7.292351 6.492985 4.186547 5.388503 6.693304 7.134389 4.335906 7.552242 6.222535 8.063919 8.061182 2.747872 0.000000 5.700553 8.458981 6.965059 5.430401 5.193244 3.246756 2.158590 5.077337 5.878446 6.611227 5.948630 4.620595 5.558376 7.624699 6.826026 6.766971 8.140475 6.972632 2.197435 3.175169 9.258384 9.386186 1.079181 8.377396 9.390489 4.088490 6.893604 6.069239 6.792704 6.963508 6.438372 4.675715 5.661802 7.713375 7.033325 7.690378 5.957338 7.919269 6.943512 6.301669 2.756509 4.194143 10.000956 10.182668 0.000000 4.622918 5.886256 6.243290 4.318460 5.653668 5.785279 6.722483 6.348319 7.656715 5.616119 5.636301 5.051982 8.626438 4.900240 4.221531 3.545763 3.697244 2.190151 7.170105 5.524582 4.246529 5.543023 7.626412 1.089546 2.082066 6.737148 7.587100 8.212068 5.504214 6.666683 9.562378 8.943736 8.347198 3.921831 5.228483 3.830398 4.332032 2.785164 2.512368 2.456349 7.804866 4.601102 4.011053 6.456325 8.678223 0.000000 5.360554 6.041106 6.329215 6.220018 6.923413 7.505993 8.509038 7.275457 8.384018 6.700800 6.168681 6.708339 9.613095 5.541535 4.433652 4.119988 4.219423 3.522382 8.824600 7.354928 3.916225 5.187317 9.340532 2.107235 1.085554 7.807008 8.120967 8.754881 6.851869 7.608071 10.417403 10.057162 9.501546 3.739293 5.168363 3.882059 5.160733 3.814948 4.092062 4.145605 9.369542 6.510659 3.133986 5.794340 10.370635 2.404994 0.000000 4.220772 5.767066 5.149335 6.067767 6.375715 6.812755 7.633119 6.385188 7.518365 6.463489 5.079831 6.242897 8.848931 5.376150 2.990137 2.751837 4.270212 2.854670 8.018385 6.607949 3.963057 5.001953 8.434399 2.126284 1.085272 6.787291 7.392017 7.698593 6.853231 7.333735 9.654205 9.185820 8.928938 2.449530 3.519452 2.302181 3.802639 4.053780 3.563556 3.663791 8.595335 5.862288 3.408358 5.549435 9.399982 3.071992 1.843953 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2856460 0.2217771 0.1597243 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 688 RedAO= T EigKep= 1.57D-06 NBF= 688 NBsUse= 688 1.00D-06 EigRej= -1.00D+00 NBFU= 688 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 710 709 709 709 710 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1165.29100856367 -1165.29100856 1 1.160442605899e+03 -7.554256781429e+03 2.809618004693e+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 4.6097 268.96 0.0416 0.000 92 93 0.70032 -1165.12160546 2 Singlet-A 4.9580 250.07 0.0358 0.000 91 93 0.69112 3 Singlet-A 5.2217 237.44 0.0622 0.000 89 93 0.49949 89 94 0.16680 89 95 -0.11861 90 93 0.28300 92 94 0.26622 4 Singlet-A 5.3466 231.89 0.0424 0.000 89 93 -0.16993 90 93 -0.22159 92 94 0.58975 92 95 -0.22372 5 Singlet-A 5.4273 228.45 0.0076 0.000 89 93 -0.32230 90 93 0.60464 6 Singlet-A 5.6106 220.98 0.0064 0.000 83 93 -0.14975 84 93 0.16257 85 93 -0.17614 86 93 -0.13306 87 93 0.53039 89 93 -0.11336 89 94 0.14267 91 94 0.15882 7 Singlet-A 5.7566 215.38 0.2757 0.000 87 93 0.15235 88 93 -0.10193 89 94 -0.14532 89 95 0.12936 92 94 0.21109 92 95 0.54473 92 97 0.11894 8 Singlet-A 5.7949 213.96 0.0263 0.000 87 93 -0.20281 91 94 0.64152 91 95 -0.10535 9 Singlet-A 5.8069 213.51 0.0105 0.000 89 94 -0.10212 92 96 0.49801 92 97 -0.42305 92 99 -0.11789 10 Singlet-A 5.8698 211.22 0.0067 0.000 86 93 -0.18125 87 93 -0.10583 89 94 0.14927 92 96 0.46384 92 97 0.33427 92 100 0.17562 PT67450.500S Wed Jan 12 09:03:50 2022 GINC-DEPAZ20 PAULAPLA 12-Jan-2022 0 Electronic spectrum pefurazoate CONF58 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1165.2910086 RMSD=1.722e-09 PG=C01 [X(C18H23N3O4)] 0 0.5167511901 -0.8998893424 0.8364233155 0 -3.3388290095 -0.0219943583 0.3679160403 0 -1.0563335116 -0.7083061042 2.437253257 0 0.502609391 1.0063788735 -2.1800766453 0 -0.3676214487 1.5594276759 -0.1322682514 0 1.9634042787 1.6432875848 -0.5428054985 0 4.163585681 1.4234317792 -0.363921187 0 -0.2086754147 1.2955856238 1.3185368846 0 -1.1439430719 2.1299044364 2.1932544101 0 -1.7399178503 1.4898299899 -0.6890075821 0 -0.3328655888 -0.2139678098 1.6001187045 0 0.6451135096 1.363604676 -1.0206662534 0 -0.9457696767 3.6335841905 2.0056720834 0 -2.3714669172 0.1414700088 -0.5958548549 0 0.5178948096 -2.3553068013 0.9566095899 0 1.6147592882 -2.8785671231 0.0476643858 0 -2.16790797 -1.0397594343 -1.2406923896 0 1.3826218836 -2.6227439843 -1.4458387517 0 2.4066109041 2.7234650336 0.2138186941 0 3.073363655 0.9040225202 -0.8720596499 0 -3.0519093135 -1.9952593785 -0.6411510943 0 -3.7360688246 -1.3276490802 0.3249373849 0 3.758198695 2.5671712521 0.3077298363 0 0.3311330056 -3.4573970326 -2.1279492108 0 -0.368524196 -4.4673359033 -1.6115727847 0 0.8171644238 1.5405507632 1.5906573204 0 -2.183023115 1.8461156335 2.0136925209 0 -0.9314787471 1.8537189786 3.2289944439 0 -1.6778937291 1.8059146932 -1.7277240238 0 -2.3580924351 2.2126580982 -0.1587216755 0 -1.6225395529 4.1894954487 2.6599474791 0 0.0776608368 3.9308942166 2.253629366 0 -1.1459184115 3.946521579 0.9770675326 0 -0.4741995114 -2.7112843655 0.6766793588 0 0.706961618 -2.6123205422 2.0006894812 0 1.7231340989 -3.9509083233 0.2399480863 0 2.5579514473 -2.4137236939 0.3507343393 0 -1.458352007 -1.2105122255 -2.0336681387 0 2.3275052507 -2.7764984925 -1.9831942198 0 1.1379575531 -1.5660304854 -1.6042208854 0 1.7326539787 3.4838825413 0.5698260484 0 2.9960854999 0.0023683466 -1.4586340232 0 -3.1538997946 -3.0389565078 -0.8950221344 0 -4.4986863922 -1.6135917712 1.0312910195 0 4.4653966786 3.2115144954 0.8070541295 0 0.1488522904 -3.1830023211 -3.1665023748 0 -1.0974738258 -5.0042304215 -2.2105753108 0 -0.2517523539 -4.7991452692 -0.5848878421 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/CONF58/op #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 CONF58 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 2418.9676764119 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 -0.0647947762 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 3.981921 0.000000 2.252544 3.156417 0.000000 3.568379 4.722972 5.166254 0.000000 2.787242 3.402816 3.495623 2.292746 0.000000 3.234629 5.631719 4.850728 2.284783 2.368386 0.000000 4.487544 7.675355 6.295907 4.107931 4.539162 2.218363 0.000000 2.361946 3.526692 2.446555 3.581880 1.483143 2.881566 4.686542 0.000000 3.711946 3.574920 2.850026 4.806191 2.517176 4.168744 5.933642 1.528380 0.000000 3.623569 2.441151 3.882344 2.736045 1.482565 3.709383 5.912820 2.532325 3.012028 0.000000 1.332504 3.254381 1.211846 4.059205 2.479376 3.648887 5.172679 1.540605 2.550175 3.181638 0.000000 2.930642 4.440703 4.375494 1.221536 1.361334 1.429848 3.579740 2.491075 3.757290 2.411287 3.211494 0.000000 4.904946 4.666072 4.364688 5.149806 3.034332 4.349634 6.050228 2.545918 1.528238 3.533787 3.917114 4.103954 0.000000 3.387869 1.375269 3.413421 3.393839 2.498182 4.587960 6.663643 3.110393 3.638656 1.491847 3.017372 3.282352 4.582076 0.000000 1.460372 4.545902 2.717188 4.597822 4.158719 4.508492 5.414215 3.740042 4.940457 4.752983 2.392327 4.213800 6.253772 4.122190 0.000000 2.396441 5.727181 4.189857 4.614381 4.863950 4.573552 5.017281 4.729015 6.107273 5.556927 3.647389 4.480800 7.266238 5.042295 1.517595 0.000000 3.397259 2.234843 3.856520 3.492963 3.350434 4.975292 6.850099 3.980211 4.784064 2.624186 3.481310 3.706435 5.820021 1.361086 3.711110 4.398824 0.000000 2.987755 5.687328 4.969102 3.805793 4.720104 4.399068 5.027509 5.052456 6.497245 5.218842 4.245345 4.076232 7.515050 4.738833 2.567301 1.532933 3.892838 0.000000 4.133752 6.369566 5.358423 3.507754 3.028386 1.391293 2.260715 3.177887 4.108152 4.419350 4.249126 2.544808 3.908646 5.491111 5.469270 5.660159 6.099482 5.690779 0.000000 3.565008 6.596307 5.532229 2.886202 3.580115 1.373656 1.310181 3.965327 5.355802 4.852253 4.354764 2.475823 5.646705 5.504903 4.527436 4.157091 5.602241 3.952962 2.221275 0.000000 4.014773 2.234796 3.887820 4.900278 4.483321 6.196940 7.989222 4.770117 5.356414 3.724172 3.948353 5.009389 6.566991 2.242915 3.927591 4.799218 1.433139 4.550420 7.265864 6.780717 0.000000 4.304773 1.365423 3.467917 5.448777 4.459898 6.485633 8.393302 4.506784 4.707908 3.598735 3.801074 5.314909 5.935021 2.206424 4.421685 5.577956 2.234548 5.569014 7.359102 7.265090 1.359082 0.000000 4.775668 7.554813 6.200270 4.384531 4.269840 2.190493 1.386937 4.286578 5.270427 5.690645 5.112906 3.592285 5.113469 6.653818 5.928862 5.858160 7.108185 5.971063 1.363832 2.151038 8.251892 8.445944 0.000000 3.919541 5.612482 5.506690 4.467372 5.444220 5.585157 6.451510 5.895804 7.215718 5.552915 4.985902 4.956482 8.306583 4.754283 3.280851 2.591531 3.588510 1.505838 6.927809 5.302742 3.974090 5.205248 7.346614 0.000000 4.416228 5.701066 5.567439 5.571681 6.205660 6.627207 7.536431 6.467021 7.655166 6.182206 5.329857 5.947815 8.890589 5.126846 3.441216 3.034908 3.888909 2.548823 7.920925 6.422224 3.775372 4.994803 8.378416 1.332720 0.000000 2.571938 4.605315 3.046978 3.821350 2.091063 2.424064 3.877193 1.089222 2.134573 3.426093 2.097855 2.622961 2.767844 4.111646 3.958445 4.748219 4.856460 5.183925 2.412739 3.400085 5.696723 5.528160 3.368907 6.248499 6.910487 0.000000 4.026821 2.744868 2.823810 5.050295 2.825424 4.875416 6.790519 2.164341 1.092001 2.761860 2.799655 4.175944 2.173914 3.122670 5.105324 6.372680 4.349658 6.682282 5.007397 6.069984 4.749665 3.916201 6.223210 7.183413 7.502974 3.045235 0.000000 3.924809 4.183229 2.684477 5.659739 3.420911 4.759318 6.249310 2.117500 1.092784 4.017055 2.699426 4.559109 2.159778 4.431121 4.998031 6.244896 5.466176 6.873707 4.581548 5.810278 5.855671 5.140075 5.570985 7.648463 7.981463 2.416604 1.744529 0.000000 4.325817 3.239084 4.904557 2.366110 2.079194 3.832692 6.010751 3.420343 3.970409 1.087515 4.118685 2.468184 4.220738 2.128978 5.416909 5.994826 2.928340 5.390662 4.614614 4.911213 4.185389 4.274193 5.854373 5.647904 6.409494 4.160215 3.775575 5.012831 0.000000 4.352355 2.496570 4.118943 3.704673 2.095086 4.375733 6.572463 2.764653 2.648169 1.088955 3.617123 3.237759 2.949286 2.116857 5.511948 6.461170 3.432936 6.247458 4.806465 5.632237 4.291933 3.829689 6.144288 6.577181 7.119795 3.687046 2.210065 3.693330 1.757805 0.000000 5.814090 5.092711 4.935448 6.170439 4.035907 5.440569 7.090426 3.488998 2.165357 4.303193 4.709245 5.164768 1.093221 5.248586 7.093466 8.201319 6.546566 8.502651 4.936278 6.732081 7.154826 6.352807 6.092389 9.231238 9.734432 3.756653 2.494637 2.501446 4.993614 3.520486 0.000000 5.053488 5.554606 4.779314 5.328332 3.393322 4.075441 5.462025 2.810914 2.177045 4.233379 4.216099 4.199284 1.094206 5.336434 6.433692 7.321046 6.477674 7.638008 3.323059 5.282624 7.300223 6.776184 4.380939 8.593563 9.255762 2.588463 3.084569 2.506862 4.842384 3.834666 1.767102 0.000000 5.125617 4.574827 4.879302 4.618403 2.744921 4.157257 6.029516 2.832400 2.186141 3.027206 4.284731 3.724271 1.093625 4.295867 6.517801 7.420712 5.552110 7.444410 3.833912 5.520726 6.446409 5.911940 5.138189 8.163383 8.837330 3.165262 2.561617 3.081717 3.490142 2.401180 1.765868 1.768333 0.000000 2.070906 3.941284 2.729546 4.789178 4.347958 5.137251 6.299824 4.066631 5.117193 4.595270 2.666328 4.553961 6.499689 3.654747 1.090565 2.188011 3.055971 2.821473 6.168453 5.296625 2.982274 3.560612 6.775796 3.011841 2.886344 4.536637 5.047532 5.250016 5.256912 5.337804 7.271368 6.849077 6.698345 0.000000 2.079451 5.073870 2.631553 5.533132 4.807049 5.114510 5.816092 4.071296 5.094274 5.481727 2.644578 4.994036 6.460872 4.878742 1.091744 2.170090 4.609163 3.512148 5.878122 5.120275 4.635644 4.919253 6.245262 4.230964 4.200737 4.174519 5.313176 4.913118 6.253751 6.110485 7.219827 6.578272 6.891979 1.777059 0.000000 3.334645 6.409073 4.802922 5.649858 5.905388 5.653801 5.933295 5.693939 7.000844 6.515928 4.476821 5.567345 8.231972 5.849093 2.124182 1.094821 5.080088 2.172981 6.709328 5.160430 5.234686 6.057360 6.828722 2.790727 2.840750 5.727244 7.211776 7.048054 6.969916 7.403033 9.127765 8.299717 8.434703 2.560406 2.434057 0.000000 2.587293 6.363386 4.508333 4.725096 4.957641 4.196575 4.220492 4.727562 6.143571 5.898345 3.841446 4.450606 7.182257 5.632425 2.128927 1.094323 5.172443 2.157027 5.141241 3.573278 5.712223 6.387090 5.123647 3.491682 4.078263 4.494890 6.586995 6.218647 6.329907 6.769818 8.149323 7.072979 7.386722 3.064102 2.487560 1.752749 0.000000 3.497849 3.273587 4.516964 2.963345 3.532362 4.698432 6.428989 4.368008 5.396676 3.029726 3.932458 3.475172 6.328055 2.174613 3.762694 4.069197 1.077700 3.226620 5.955276 5.133911 2.257068 3.280966 6.853133 2.873958 3.460172 5.087441 5.123402 6.112506 3.039841 4.005378 7.156610 6.868356 5.979728 3.250670 4.788496 4.775035 4.823255 0.000000 3.840669 6.724757 5.938699 4.204660 5.430460 4.662810 4.861342 5.823702 7.318912 6.034932 5.146287 4.571363 8.228885 5.702595 3.477720 2.154718 4.876096 1.097814 5.923067 3.916269 5.599064 6.647824 5.987489 2.114256 3.203999 5.804348 7.595297 7.695895 6.091551 7.083446 9.256711 8.246308 8.125689 3.863771 4.304003 2.585897 2.373170 4.097264 0.000000 2.605069 5.129814 4.678046 2.711562 3.768541 3.479610 4.430536 4.306365 5.769560 4.296285 3.776134 3.027572 6.664026 4.030933 2.750507 2.163057 3.367174 1.096170 4.828511 3.222269 4.320501 5.247343 5.254006 2.121915 3.269115 4.467774 5.980046 6.271939 4.394802 5.346992 7.676559 6.798781 6.501336 3.018802 3.778341 3.070999 2.560628 2.655493 1.738930 0.000000 4.557077 6.168621 5.370306 3.900384 2.933875 2.163096 3.320658 3.019598 3.569816 4.197578 4.359125 2.864959 3.042699 5.419810 5.976736 6.384929 6.241450 6.440211 1.076659 3.245337 7.374246 7.288192 2.238724 7.577837 8.508544 2.378394 4.483253 4.101977 4.441413 4.345227 4.015448 2.402918 2.943817 6.577364 6.345322 7.442112 5.959100 6.244841 6.787056 5.530078 0.000000 3.496921 6.593028 5.666136 2.783153 3.936776 2.144245 2.140298 4.433462 5.916294 5.023405 4.526001 2.751699 6.381643 5.438231 4.187298 3.532249 5.272604 3.081338 3.247914 1.078435 6.421607 7.090273 3.206099 4.418137 5.596628 4.051158 6.502278 6.389610 5.017098 5.936529 7.471710 6.142590 6.216525 4.895544 4.903428 4.487091 3.050127 4.652285 2.905902 2.435921 4.222778 0.000000 4.587722 3.275862 4.575563 5.602335 5.430495 6.945089 8.587233 5.688800 6.347795 4.748862 4.707921 5.816428 7.603464 3.288893 4.168692 4.863588 2.255761 4.588754 8.084201 7.370646 1.078961 2.180779 8.980667 3.720303 3.211235 6.551324 5.767768 6.773842 5.132715 5.362360 8.199597 8.302759 7.505572 3.123845 4.844937 5.089722 5.879462 2.741278 5.594533 4.592659 8.280798 6.884013 0.000000 5.069710 2.078104 3.827018 6.495390 5.337380 7.405650 9.284669 5.191341 5.159285 4.494603 4.431318 6.287520 6.411356 3.202016 5.071667 6.319961 3.305105 6.460987 8.195209 8.203479 2.244080 1.078093 9.283236 6.058677 5.673343 6.206430 4.277497 5.438485 5.221308 4.542957 6.678365 7.292351 6.492985 4.186547 5.388503 6.693304 7.134389 4.335906 7.552242 6.222535 8.063919 8.061182 2.747872 0.000000 5.700553 8.458981 6.965059 5.430401 5.193244 3.246756 2.158590 5.077337 5.878446 6.611227 5.948630 4.620595 5.558376 7.624699 6.826026 6.766971 8.140475 6.972632 2.197435 3.175169 9.258384 9.386186 1.079181 8.377396 9.390489 4.088490 6.893604 6.069239 6.792704 6.963508 6.438372 4.675715 5.661802 7.713375 7.033325 7.690378 5.957338 7.919269 6.943512 6.301669 2.756509 4.194143 10.000956 10.182668 0.000000 4.622918 5.886256 6.243290 4.318460 5.653668 5.785279 6.722483 6.348319 7.656715 5.616119 5.636301 5.051982 8.626438 4.900240 4.221531 3.545763 3.697244 2.190151 7.170105 5.524582 4.246529 5.543023 7.626412 1.089546 2.082066 6.737148 7.587100 8.212068 5.504214 6.666683 9.562378 8.943736 8.347198 3.921831 5.228483 3.830398 4.332032 2.785164 2.512368 2.456349 7.804866 4.601102 4.011053 6.456325 8.678223 0.000000 5.360554 6.041106 6.329215 6.220018 6.923413 7.505993 8.509038 7.275457 8.384018 6.700800 6.168681 6.708339 9.613095 5.541535 4.433652 4.119988 4.219423 3.522382 8.824600 7.354928 3.916225 5.187317 9.340532 2.107235 1.085554 7.807008 8.120967 8.754881 6.851869 7.608071 10.417403 10.057162 9.501546 3.739293 5.168363 3.882059 5.160733 3.814948 4.092062 4.145605 9.369542 6.510659 3.133986 5.794340 10.370635 2.404994 0.000000 4.220772 5.767066 5.149335 6.067767 6.375715 6.812755 7.633119 6.385188 7.518365 6.463489 5.079831 6.242897 8.848931 5.376150 2.990137 2.751837 4.270212 2.854670 8.018385 6.607949 3.963057 5.001953 8.434399 2.126284 1.085272 6.787291 7.392017 7.698593 6.853231 7.333735 9.654205 9.185820 8.928938 2.449530 3.519452 2.302181 3.802639 4.053780 3.563556 3.663791 8.595335 5.862288 3.408358 5.549435 9.399982 3.071992 1.843953 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2856460 0.2217771 0.1597243 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= 1.16D-06 NBF= 1182 NBsUse= 1181 1.00D-06 EigRej= 8.10D-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= 1318 1318 1318 1318 1318 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1165.29731127589 -1165.36990385941 -0.072592583517 -1165.36991445176 -0.000010592355 -1165.37021406661 -0.000299614843 -1165.37025976770 -0.000045701090 -1165.37026553706 -0.000005769368 -1165.37026588490 -0.000000347834 -1165.37026592444 -0.000000039538 -1165.37026592680 -0.000000002369 -1165.37026592697 -0.000000000161 -1165.37026592672 0.000000000244 -1165.37026593 11 1.160101201203e+03 -7.554358993850e+03 2.809982364446e+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. PT59612.200S Wed Jan 12 09:39:49 2022 GINC-DEPAZ20 PAULAPLA 12-Jan-2022 0 Single Point pefurazoate CONF58octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1165.3702659 RMSD=4.251e-09 Dipole=-1.1184673,0.2928464,0.776524 Quadrupole=-11.7573,16.7808892,-5.0235892,-3.4202366,5.9642515,7.1055118 PG=C01 [X(C18H23N3O4)] 0 0.5167511901 -0.8998893424 0.8364233155 0 -3.3388290095 -0.0219943583 0.3679160403 0 -1.0563335116 -0.7083061042 2.437253257 0 0.502609391 1.0063788735 -2.1800766453 0 -0.3676214487 1.5594276759 -0.1322682514 0 1.9634042787 1.6432875848 -0.5428054985 0 4.163585681 1.4234317792 -0.363921187 0 -0.2086754147 1.2955856238 1.3185368846 0 -1.1439430719 2.1299044364 2.1932544101 0 -1.7399178503 1.4898299899 -0.6890075821 0 -0.3328655888 -0.2139678098 1.6001187045 0 0.6451135096 1.363604676 -1.0206662534 0 -0.9457696767 3.6335841905 2.0056720834 0 -2.3714669172 0.1414700088 -0.5958548549 0 0.5178948096 -2.3553068013 0.9566095899 0 1.6147592882 -2.8785671231 0.0476643858 0 -2.16790797 -1.0397594343 -1.2406923896 0 1.3826218836 -2.6227439843 -1.4458387517 0 2.4066109041 2.7234650336 0.2138186941 0 3.073363655 0.9040225202 -0.8720596499 0 -3.0519093135 -1.9952593785 -0.6411510943 0 -3.7360688246 -1.3276490802 0.3249373849 0 3.758198695 2.5671712521 0.3077298363 0 0.3311330056 -3.4573970326 -2.1279492108 0 -0.368524196 -4.4673359033 -1.6115727847 0 0.8171644238 1.5405507632 1.5906573204 0 -2.183023115 1.8461156335 2.0136925209 0 -0.9314787471 1.8537189786 3.2289944439 0 -1.6778937291 1.8059146932 -1.7277240238 0 -2.3580924351 2.2126580982 -0.1587216755 0 -1.6225395529 4.1894954487 2.6599474791 0 0.0776608368 3.9308942166 2.253629366 0 -1.1459184115 3.946521579 0.9770675326 0 -0.4741995114 -2.7112843655 0.6766793588 0 0.706961618 -2.6123205422 2.0006894812 0 1.7231340989 -3.9509083233 0.2399480863 0 2.5579514473 -2.4137236939 0.3507343393 0 -1.458352007 -1.2105122255 -2.0336681387 0 2.3275052507 -2.7764984925 -1.9831942198 0 1.1379575531 -1.5660304854 -1.6042208854 0 1.7326539787 3.4838825413 0.5698260484 0 2.9960854999 0.0023683466 -1.4586340232 0 -3.1538997946 -3.0389565078 -0.8950221344 0 -4.4986863922 -1.6135917712 1.0312910195 0 4.4653966786 3.2115144954 0.8070541295 0 0.1488522904 -3.1830023211 -3.1665023748 0 -1.0974738258 -5.0042304215 -2.2105753108 0 -0.2517523539 -4.7991452692 -0.5848878421