Gaussian 16 GINC-DEPAZ04 PAULAPLA Optimization pefurazoate CONF768 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-3048823/Gau-5083.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-3048823/" chk=/home/paulapla/almacen/ADAMA/censo_results/pefurazoate/octanol/CONF768/opt- #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=25,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=25,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=25/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization pefurazoate CONF768 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 1.3179 1.4382 1.3495 1.3466 1.2042 1.2114 1.4576 1.466 1.352 1.4175 1.3773 1.367 1.2975 1.3716 1.5326 1.5281 1.0936 1.5207 1.0917 1.0894 1.4812 1.0883 1.0916 1.0901 1.0919 1.0911 1.3557 1.5136 1.0896 1.0911 1.5305 1.0943 1.0918 1.4271 1.0785 1.4948 1.094 1.0921 1.3567 1.0766 1.0783 1.3525 1.0778 1.0784 1.0786 1.3277 1.0875 1.0829 1.0845 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 11 14 8 8 10 12 12 19 20 5 5 5 9 9 11 8 8 8 13 13 27 5 5 5 14 14 29 1 1 3 4 4 5 9 9 9 31 31 32 2 2 10 1 1 1 16 16 34 15 15 15 18 18 36 14 14 21 16 16 16 24 24 39 6 6 23 6 6 7 17 17 22 2 2 21 7 7 19 18 18 25 24 24 47 1 2 5 5 5 6 6 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 15 22 10 12 12 19 20 20 23 9 11 26 11 26 26 13 27 28 27 28 28 14 29 30 29 30 30 3 8 8 5 6 6 31 32 33 32 33 33 10 17 17 16 34 35 34 35 35 18 36 37 36 37 37 21 38 38 24 39 40 39 40 40 23 41 41 7 42 42 22 43 43 21 44 44 19 45 45 25 46 46 47 48 48 118.9905 107.6445 116.9867 123.9407 116.5738 123.5997 128.8269 106.7824 105.9215 112.5048 110.8678 107.9769 115.3863 105.389 103.9285 112.2287 111.4993 107.578 110.5633 108.7324 105.9585 113.2738 108.1071 110.4925 109.858 108.6076 106.2689 124.6616 111.5462 123.5273 124.8775 118.5297 116.5921 110.1114 111.4202 113.1788 107.2527 106.9289 107.6715 117.7213 109.8076 132.4492 112.3338 104.2817 110.1634 111.0025 110.921 107.8607 114.0433 106.6562 110.1554 109.8212 109.4922 106.3628 106.3343 126.3163 127.3459 112.7033 107.9474 110.1603 109.3067 110.077 106.4247 105.3296 122.5477 132.1039 111.4339 122.394 126.1279 105.7851 127.5903 126.6241 110.4179 116.6835 132.8943 110.5056 121.8489 127.6454 124.9712 116.1005 118.9145 121.6486 121.7937 116.5573 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1.2894 -172.9615 -84.6405 155.0674 39.5604 -179.4953 -0.9845 1.0507 -179.6006 -51.1267 79.761 -167.0025 110.2846 -118.8276 -5.5912 -60.5882 177.4272 61.5235 136.611 14.6264 -101.2773 -154.5111 25.8062 6.9702 -172.7125 37.0186 -143.2776 -131.4095 48.2942 -172.2295 9.1719 -1.6237 179.7777 171.1544 -6.5621 1.2048 -176.5116 -0.2528 177.3599 -0.8275 179.1277 -55.783 68.8831 -175.3469 175.6524 -59.6815 56.0885 61.6385 -173.6954 -57.9254 -159.0532 26.619 -29.6837 155.9885 85.1711 -89.1567 -174.4935 -55.6165 65.896 60.3249 179.202 -59.2856 -55.6063 63.2707 -175.2168 -73.3149 108.5841 47.6866 -130.4144 163.5282 -14.5728 0.5496 -178.803 178.7629 -0.5897 -57.2311 -178.633 66.3396 59.0894 -62.3124 -177.3398 178.989 57.5872 -57.4402 -61.5779 177.6089 61.7895 58.0542 -62.759 -178.5784 174.4936 53.6804 -62.139 0.0887 179.8468 179.4326 -0.8094 112.8749 -65.7529 -127.0921 54.2801 -10.5388 170.8334 1.5364 -178.4156 179.9441 -0.0079 -0.7003 -179.906 179.5385 0.3329 -179.3292 0.9011 -0.7369 179.4933 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2362.4787777213 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= 1.08D-06 NBF= 688 NBsUse= 688 1.00D-06 EigRej= -1.00D+00 NBFU= 688 Berny optimization. local minimum Step number 19 out of a maximum of 258 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00172 0.00286 0.00393 0.00475 0.00562 0.00686 0.00771 0.00988 0.01091 0.01656 0.01749 0.01810 0.01939 0.02005 0.02078 0.02265 0.02322 0.02341 0.02441 0.02477 0.02526 0.02596 0.02712 0.02749 0.03041 0.03050 0.03154 0.03541 0.03832 0.04095 0.04133 0.04239 0.04867 0.04897 0.04956 0.05128 0.05398 0.05465 0.05491 0.05550 0.05682 0.05921 0.06265 0.06933 0.07578 0.07719 0.08300 0.08530 0.09435 0.10144 0.11733 0.12242 0.12337 0.12933 0.13460 0.14567 0.15172 0.15912 0.15974 0.15989 0.16000 0.16000 0.16001 0.16004 0.16006 0.16023 0.16046 0.16145 0.20022 0.21188 0.21756 0.21915 0.22079 0.22103 0.22304 0.23112 0.23288 0.23386 0.23437 0.24254 0.24555 0.24647 0.24953 0.25980 0.26516 0.27256 0.29012 0.29581 0.29899 0.30366 0.30853 0.31900 0.32822 0.33288 0.34333 0.34394 0.34534 0.34561 0.34602 0.34631 0.34692 0.34730 0.34775 0.34823 0.34875 0.34940 0.35007 0.35094 0.35382 0.35487 0.35679 0.35879 0.36174 0.36185 0.36218 0.36259 0.36364 0.36464 0.36904 0.38920 0.39868 0.41887 0.44147 0.46672 0.46997 0.47579 0.49774 0.50396 0.52836 0.54287 0.54849 0.59578 0.60371 0.61621 0.64524 0.72043 0.98401 1.01946 -2.42888253e-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 2.51810 2.76468 2.59110 2.58138 2.29027 2.31119 2.78608 2.80552 2.56640 2.70729 2.62399 2.60576 2.47535 2.62072 2.91000 2.90124 2.06290 2.88945 2.06343 2.06132 2.80597 2.05627 2.06216 2.06590 2.06885 2.06629 2.57222 2.87144 2.05899 2.06080 2.91137 2.07180 2.06445 2.71115 2.03836 2.83833 2.07149 2.06588 2.57605 2.03498 2.03793 2.56654 2.03850 2.03736 2.03918 2.51828 2.06009 2.05187 2.05476 2.06321 1.87117 2.05641 2.15128 2.02788 2.15985 2.24659 1.86451 1.84856 1.96433 1.93947 1.87352 2.01465 1.85211 1.80464 1.95490 1.92780 1.86894 1.93681 1.91400 1.85755 1.98038 1.86621 1.92285 1.91279 1.90339 1.87517 2.17289 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0.00003 0.00001 0.00001 0.00002 -0.00001 0.00003 0.00004 0.00003 0.00004 0.00005 0.00005 0.00008 0.00006 0.00007 0.00005 0.00001 0.00004 -0.00001 0.00001 -0.00001 -0.00003 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00004 -0.00004 -0.00004 -0.00005 -0.00005 -0.00005 -0.00003 -0.00003 -0.00003 -0.00008 -0.00008 -0.00007 -0.00007 -0.00007 -0.00007 -0.00011 -0.00010 -0.00010 -0.00011 -0.00010 -0.00010 -0.00013 -0.00012 -0.00012 0.00005 -0.00007 0.00003 -0.00009 0.00003 -0.00009 -0.00003 -0.00004 0.00008 0.00008 0.00003 0.00002 0.00001 0.00002 0.00001 0.00000 0.00003 0.00002 0.00001 0.00002 0.00001 0.00001 0.00003 0.00001 0.00002 0.00003 0.00002 0.00002 -0.00004 0.00001 -0.00004 0.00002 -0.00020 -0.00019 -0.00020 -0.00018 -0.00019 -0.00018 0.00000 -0.00000 0.00002 0.00002 0.00010 0.00000 0.00005 -0.00005 0.00000 0.00001 -0.00001 0.00000 2.51811 2.76468 2.59108 2.58138 2.29027 2.31119 2.78608 2.80551 2.56639 2.70729 2.62400 2.60576 2.47535 2.62073 2.91001 2.90126 2.06291 2.88944 2.06343 2.06132 2.80598 2.05627 2.06217 2.06591 2.06885 2.06629 2.57223 2.87142 2.05899 2.06080 2.91137 2.07180 2.06445 2.71116 2.03836 2.83833 2.07149 2.06588 2.57605 2.03498 2.03793 2.56654 2.03850 2.03736 2.03917 2.51828 2.06009 2.05187 2.05476 2.06320 1.87118 2.05641 2.15128 2.02788 2.15988 2.24656 1.86452 1.84856 1.96434 1.93948 1.87351 2.01464 1.85213 1.80462 1.95490 1.92780 1.86893 1.93681 1.91401 1.85755 1.98038 1.86620 1.92286 1.91279 1.90339 1.87518 2.17289 1.94376 2.16215 2.18171 2.06961 2.03174 1.92474 1.93622 1.95967 1.88219 1.87804 1.88012 2.04097 1.91387 2.32812 1.94549 1.80458 1.89879 1.95118 1.94772 1.91032 1.98304 1.86741 1.90824 1.92159 1.90940 1.87056 1.86172 2.19652 2.22494 1.97425 1.88355 1.90925 1.90719 1.91949 1.86671 1.84180 2.12166 2.31966 1.94196 2.12537 2.21563 1.85296 2.22473 2.20546 1.92495 2.02519 2.33305 1.92754 2.12271 2.23294 2.18148 2.02236 2.07908 2.12476 2.11899 2.03944 0.02080 -3.02356 -1.47367 2.71076 0.68139 -3.13458 -0.01282 0.01411 -3.13056 -0.89689 1.39321 -2.92842 1.90522 -2.08786 -0.12632 -1.02289 -3.13383 1.11679 2.43423 0.32328 -1.70929 -2.66706 0.49182 0.14015 -2.98416 0.65481 -2.50291 -2.29671 0.82876 -3.01338 0.13868 -0.02642 3.12565 2.99638 -0.12403 0.01966 -3.10076 -0.00433 3.11474 -0.01319 3.12836 -1.00765 1.16086 -3.10657 3.02383 -1.09085 0.92491 1.03663 -3.07805 -1.06229 -2.75516 0.48296 -0.49131 2.74681 1.52318 -1.52189 -3.09075 -1.00660 1.09823 1.02896 3.11311 -1.06525 -1.01830 1.06585 -3.11251 -1.31154 1.85575 0.77299 -2.34291 2.82126 -0.29464 0.00679 -3.13965 3.12406 -0.02238 -0.98373 -3.10824 1.15470 1.02641 -1.09809 -3.11834 -3.11073 1.04795 -0.97230 -1.09163 3.07947 1.05448 1.00244 -1.10964 -3.13463 3.05376 0.94168 -1.08331 0.00182 3.13512 -3.13481 -0.00152 1.99917 -1.11736 -2.18537 0.98128 -0.14126 3.02540 0.02480 -3.11675 -3.12898 0.01266 -0.00986 3.13556 3.13991 0.00215 -3.13018 0.01189 -0.01439 3.12768 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000008 0.000001 0.000537 0.000121 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.015962e-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 1.463 1.3712 1.366 1.212 1.223 1.4743 1.4846 1.3581 1.4326 1.3886 1.3789 1.3099 1.3868 1.5399 1.5353 1.0916 1.529 1.0919 1.0908 1.4849 1.0881 1.0913 1.0932 1.0948 1.0934 1.3612 1.5195 1.0896 1.0905 1.5406 1.0963 1.0925 1.4347 1.0787 1.502 1.0962 1.0932 1.3632 1.0769 1.0784 1.3582 1.0787 1.0781 1.0791 1.3326 1.0902 1.0858 1.0873 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 11 14 8 8 10 12 12 19 20 5 5 5 9 9 11 8 8 8 13 13 27 5 5 5 14 14 29 1 1 3 4 4 5 9 9 9 31 31 32 2 2 10 1 1 1 16 16 34 15 15 15 18 18 36 14 14 21 16 16 16 24 24 39 6 6 23 6 6 7 17 17 22 2 2 21 7 7 19 18 18 25 24 24 47 1 2 5 5 5 6 6 6 7 8 8 8 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109.9792 106.9544 105.5279 121.5619 132.9066 111.2662 121.7752 126.9459 106.1665 127.4682 126.3634 110.2918 116.0345 133.6734 110.4393 121.6223 127.9383 124.9901 115.8722 119.1226 121.7394 121.4089 116.8517 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1.1926 -173.2359 -84.4386 155.3119 39.0371 -179.5981 -0.7394 0.8155 -179.3654 -51.3895 79.8235 -167.7867 109.1603 -119.6267 -7.2369 -58.6085 -179.5577 63.9852 139.4687 18.5194 -97.9377 -152.8159 28.1758 8.0257 -170.9826 37.5169 -143.4082 -131.591 47.4839 -172.6535 7.9475 -1.5138 179.0872 171.6794 -7.1074 1.1269 -177.6599 -0.249 178.4605 -0.7551 179.242 -57.7319 66.5145 -177.9911 173.2556 -62.4979 52.9964 59.3963 -176.3572 -60.8628 -157.8544 27.6765 -28.1459 157.3849 87.2755 -87.1936 -177.0803 -57.6678 62.9298 58.9614 178.3739 -61.0285 -58.3368 61.0757 -178.3267 -75.1482 106.3308 44.2873 -134.2337 161.6441 -16.8768 0.3909 -179.8865 178.9908 -1.2867 -56.3652 -178.0901 66.159 58.8079 -62.917 -178.6678 -178.2333 60.0418 -55.709 -62.5472 176.4403 60.4167 57.4342 -63.5783 -179.6019 174.9658 53.9533 -62.0704 0.107 179.6283 -179.6096 -0.0882 114.556 -64.009 -125.2011 56.234 -8.0823 173.3527 1.4205 -178.5764 -179.2787 0.7245 -0.5707 179.654 179.9011 0.1258 -179.3462 0.6806 -0.8242 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0605316140 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 4.380719 0.000000 2.234231 2.906246 0.000000 5.815888 4.319182 4.687708 0.000000 3.589266 3.089302 2.788363 2.273452 0.000000 4.826858 4.910192 3.830513 2.262120 2.356483 0.000000 5.464076 6.337290 4.483443 4.353798 4.250205 2.201979 0.000000 2.356010 3.773369 2.411963 3.576409 1.457568 2.855003 4.245014 0.000000 2.755834 4.625125 3.686121 4.370318 2.486625 4.013660 5.488297 1.532567 0.000000 4.187811 2.423843 3.441441 2.722680 1.466040 3.688503 5.654496 2.492613 2.954774 0.000000 1.317854 3.400547 1.204162 4.634803 2.458901 3.743744 4.604127 1.528052 2.586830 3.193102 0.000000 4.697020 3.938766 3.659971 1.211423 1.352005 1.417507 3.573019 2.480519 3.492640 2.398035 3.527159 0.000000 4.220276 5.565268 4.923806 4.101751 2.961270 4.021257 5.683708 2.534655 1.520664 3.411151 3.923834 3.494629 0.000000 3.861954 1.349539 3.024774 4.009466 2.461577 4.687467 6.362593 3.026813 3.526974 1.481226 3.005942 3.572109 4.425479 0.000000 1.438239 4.943443 2.713103 7.008808 4.819209 5.921614 6.208408 3.713218 4.177199 5.334737 2.375400 5.889597 5.650181 4.710737 0.000000 2.452354 4.677847 3.283417 7.591421 5.391372 6.878127 7.400082 4.520499 4.852737 5.519781 3.165642 6.589059 6.373307 4.538125 1.513614 0.000000 3.811326 2.213395 3.578118 5.277556 3.539310 5.829330 7.403745 3.665707 3.767450 2.596655 3.388986 4.780161 4.836851 1.355697 4.472548 3.955571 0.000000 2.985459 5.147048 4.289788 8.010283 5.773876 7.552268 8.358432 4.876304 4.736800 5.654748 3.852355 7.080825 6.194142 4.684116 2.553669 1.530521 3.750027 0.000000 5.970973 6.230819 5.160052 2.847285 3.571613 1.377261 2.241757 3.992259 4.903854 4.823356 5.001693 2.463108 4.547898 5.963594 7.083900 8.140231 7.104791 8.782634 0.000000 4.514644 5.061483 3.348738 3.450675 3.029176 1.367045 1.297513 3.137669 4.508068 4.410698 3.495241 2.511576 4.862736 5.067076 5.355025 6.418346 6.123836 7.323535 2.202934 0.000000 4.328051 2.216657 3.785305 6.192762 4.524146 6.640482 7.985074 4.649644 4.989806 3.696355 3.962055 5.691718 6.172128 2.227747 4.562245 3.690926 1.427123 3.693430 7.981997 6.715789 0.000000 4.613617 1.346640 3.381470 5.661415 4.258403 6.111888 7.353504 4.647513 5.359727 3.566209 3.926665 5.223069 6.478160 2.176329 4.835420 4.179386 2.217239 4.610959 7.463393 6.100759 1.352521 0.000000 6.261161 6.954767 5.438665 4.064943 4.494516 2.173816 1.371552 4.656111 5.683476 5.856662 5.388140 3.538297 5.506223 6.827194 7.194628 8.380870 7.929041 9.185702 1.356706 2.130975 8.679982 8.098219 0.000000 3.603030 6.562193 5.356743 9.037368 6.770719 8.379617 9.022495 5.663402 5.297712 6.797051 4.752926 8.044669 6.669697 5.998566 3.069019 2.518554 5.087172 1.494842 9.507367 8.111888 5.166192 6.097348 9.826183 0.000000 3.795322 7.151679 5.849608 9.062905 6.837313 8.372659 9.066903 5.621801 4.957722 6.935961 5.014366 8.071549 6.161844 6.382577 3.639695 3.531904 5.534475 2.504488 9.380822 8.220472 5.918115 6.884499 9.733469 1.327700 0.000000 2.754448 4.661004 2.852509 3.722243 2.074700 2.365834 3.417523 1.093597 2.105764 3.389736 2.082159 2.553436 2.726492 4.054951 4.026209 5.103767 4.748583 5.589486 3.316058 2.511055 5.669184 5.570009 3.798987 6.208311 6.073591 0.000000 2.943695 4.271717 3.882758 4.764522 2.839425 4.791983 6.380348 2.183322 1.091692 2.756890 2.866764 4.023495 2.161112 3.036080 4.241410 4.573253 2.970669 4.205386 5.777446 5.299374 4.267877 4.848072 6.625462 4.881998 4.616480 3.035392 0.000000 2.458160 5.385113 3.976197 5.321212 3.396086 4.608746 5.728524 2.131672 1.089412 3.980374 2.778176 4.351263 2.136186 4.358559 3.784624 4.617693 4.403857 4.456102 5.421084 4.883993 5.505529 5.966981 6.007471 4.732181 4.230456 2.378550 1.741432 0.000000 5.200294 2.640506 4.152679 2.264966 2.079729 3.824708 5.868021 3.394230 3.936251 1.088256 4.109572 2.432140 4.128547 2.115055 6.299170 6.449962 3.320564 6.642401 4.840171 4.671938 4.244327 3.886244 5.950751 7.838261 8.012338 4.142691 3.786708 4.989226 0.000000 4.454449 3.302434 4.216997 3.227350 2.112186 4.273620 6.310662 2.786437 2.644939 1.091588 3.701818 3.001410 2.848958 2.101772 5.695929 5.858172 2.756861 5.720912 5.255529 5.127092 4.081092 4.265960 6.372482 6.740205 6.710909 3.685572 2.264826 3.703539 1.743975 0.000000 4.788006 6.367837 5.802397 5.084974 3.988826 5.090108 6.679930 3.475401 2.154234 4.233801 4.727098 4.563351 1.090105 5.136398 6.165999 6.817020 5.325002 6.413890 5.523200 5.913033 6.696504 7.175749 6.457378 6.716504 6.032925 3.684253 2.500032 2.441465 4.955389 3.479453 0.000000 4.519448 6.154566 5.148890 4.110451 3.250136 3.606433 5.044917 2.768224 2.171936 4.053935 4.192253 3.449653 1.091856 5.148905 5.925363 6.855442 5.696975 6.841952 3.875368 4.429031 6.965904 7.139740 4.734693 7.237200 6.696399 2.511496 3.075510 2.510750 4.677601 3.688645 1.756842 0.000000 4.854381 5.269924 5.154449 3.414450 2.735682 3.912853 5.851733 2.873448 2.192921 2.910007 4.319423 3.097885 1.091057 4.138939 6.283536 6.876759 4.711185 6.713464 4.420484 4.965335 6.078157 6.292073 5.563366 7.358908 6.956016 3.207128 2.539483 3.069630 3.409796 2.254541 1.752537 1.762328 0.000000 2.007251 5.982624 3.697483 7.765812 5.574469 6.539142 6.677685 4.311004 4.530022 6.157336 3.186538 6.613662 5.933471 5.636732 1.089642 2.158841 5.317991 2.813725 7.590769 5.960526 5.488237 5.876222 7.625058 2.753720 3.112192 4.472328 4.661932 3.888404 7.164453 6.396850 6.315328 6.139758 6.705200 0.000000 2.083472 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6.374870 5.086993 6.721894 7.753752 5.513363 6.355201 4.488886 4.672291 5.946205 7.514257 3.198584 5.367231 4.605625 3.303990 5.183566 8.082407 6.548108 2.242590 1.078125 8.608473 6.673949 7.597572 6.344958 5.884721 6.890346 4.644924 5.282461 8.231698 8.127979 7.322700 6.421419 5.336173 5.095635 3.521138 4.335926 4.940948 5.053572 8.642159 5.662170 2.743672 0.000000 7.216532 8.099504 6.455630 5.014739 5.576432 3.246960 2.158008 5.676306 6.619730 6.945646 6.399622 4.588704 6.312752 7.955743 8.117591 9.348954 9.041352 10.156324 2.198062 3.176520 9.813276 9.251537 1.079085 10.767698 10.657378 4.750262 7.586128 6.891735 6.991235 7.404267 7.218012 5.465562 6.326014 8.477684 7.684350 10.048350 9.178744 9.394194 11.024436 9.643856 2.760481 4.194413 10.775482 9.661348 0.000000 4.397888 7.265061 6.015378 9.992587 7.704678 9.250296 9.744174 6.600002 6.338726 7.757601 5.554125 8.970518 7.735348 6.841858 3.563277 2.901914 5.896916 2.207573 10.387618 8.875431 5.745526 6.637746 10.627334 1.090153 2.092452 7.115613 5.977491 5.717520 8.765115 7.809306 7.807567 8.229105 8.446300 3.158996 4.408962 2.708858 3.863981 5.625256 2.525456 3.089979 11.001775 8.125076 5.315553 7.133175 11.493764 0.000000 4.710542 8.231004 6.835426 10.042103 7.832419 9.277017 9.883451 6.559021 5.823249 7.989945 5.988300 9.034058 6.922555 7.447664 4.481279 4.460630 6.571196 3.504994 10.212489 9.112805 6.925630 7.922669 10.522378 2.115938 1.085800 6.939429 5.576712 4.979217 9.070578 7.764281 6.705407 7.353350 7.797121 3.765220 5.463866 4.684216 5.440690 5.976576 4.142197 3.726930 10.677576 8.604381 6.698149 8.644431 11.297833 2.434573 0.000000 3.513643 6.750453 5.613341 8.337974 6.173987 7.790422 8.695134 4.984057 4.105309 6.245917 4.639730 7.397297 5.215065 5.816740 3.798774 3.845545 5.001703 2.777112 8.752266 7.810073 5.616320 6.619399 9.227898 2.113864 1.087330 5.496170 3.756923 3.387001 7.326509 5.946211 5.024206 5.775344 6.023167 3.417966 4.870057 4.483810 4.615138 4.328549 3.565286 2.454378 9.137240 7.361534 5.587688 7.470355 10.065758 3.072386 1.851427 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3398888 0.1537645 0.1360205 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= 711 711 711 711 711 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 2343.7301193173 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 -0.0595255200 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2355.4267646363 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 -0.0621258630 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 2315.5324728175 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 -0.0568836456 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 2337.9055106013 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 -0.0589346484 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 2344.4414649119 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 -0.0598888923 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 2346.9386991540 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 -0.0601795062 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 2350.5879132746 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 -0.0606923504 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 2348.0772899616 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 -0.0604123581 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 2348.3609429338 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 -0.0604539517 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 2348.0826464565 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 -0.0604096689 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 2347.9313435650 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 -0.0604134485 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 2347.8987212020 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 -0.0604103035 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 2347.8303879828 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 -0.0604173783 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 2347.8043248672 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 -0.0604221197 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 2347.7696697047 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 -0.0604187854 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 2347.7885229291 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 -0.0604200876 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 2347.8178690517 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 -0.0604226320 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 2347.8332992578 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 -0.0604238612 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= 1.14D-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= 711 711 711 711 711 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1164.60565248271 -1164.82543729653 -0.219784813818 -1165.20269648282 -0.377259186294 -1165.26933325546 -0.066636772641 -1165.28517821749 -0.015844962029 -1165.28583320356 -0.000654986071 -1165.28592129449 -0.000088090926 -1165.28592777940 -0.000006484917 -1165.28592827786 -0.000000498454 -1165.28592837651 -0.000000098655 -1165.28592838182 -0.000000005312 -1165.28592838286 -0.000000001035 -1165.28592838281 0.000000000045 -1165.28592838303 -0.000000000212 -1165.28592838284 0.000000000185 -1165.28592838 15 1.161101579046e+03 -7.441639312727e+03 2.752831184267e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4954521600 LenX= 4953476932 LenY= 4952967850 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. -2.93509436e+00 -5.85846715e-01 1.66682051e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.002670298 -0.000727309 0.012531982 0.004637305 0.010515302 -0.013422304 -0.001814420 -0.002245440 -0.014335496 -0.010720519 0.016157562 -0.002811109 -0.000204893 0.001329438 -0.001437450 -0.001715051 -0.000470409 0.001552764 0.012652738 -0.004826094 -0.007936307 0.005821424 -0.001955302 0.003250073 -0.000715060 -0.002540693 0.004682227 -0.008685248 0.002401812 0.001827330 0.000932242 0.007674815 0.002818823 0.002536482 -0.008131860 0.003245241 0.000298567 0.003663808 0.002797526 0.001317567 0.006795406 0.012073148 0.005040797 -0.010836572 -0.004741445 -0.002242536 -0.001224844 -0.004444607 -0.001824643 -0.002957012 0.007812491 -0.003294220 0.000702528 0.001494810 0.001491617 0.009490092 0.004697879 -0.008036159 -0.014137716 -0.004172824 -0.002899934 -0.006022528 0.003485413 -0.006365293 -0.011672218 -0.009608576 0.009234271 0.009593729 0.000835379 -0.001101597 -0.002114481 -0.000100084 0.001750157 0.000998533 0.003973971 -0.001127417 -0.000635543 -0.001013578 -0.000548185 -0.000376850 -0.001448713 0.000898287 -0.001668047 -0.000918249 0.001155829 -0.000230673 -0.001531461 0.000296307 -0.000396875 0.000040621 -0.000320758 -0.000479733 0.002378409 0.001865967 0.000498112 -0.001094625 -0.000852937 0.000601675 -0.001665832 -0.000036093 0.000797283 0.001464421 -0.000614795 0.002618792 -0.000632353 0.000552925 -0.001599790 -0.000263776 0.000264587 0.001637445 -0.000240358 0.000892644 0.000230413 0.000130762 -0.001345519 -0.000965081 -0.000315149 0.000731644 0.001518103 -0.000116398 -0.001438834 -0.000368278 0.000010056 -0.001187382 -0.000083430 0.001154626 -0.000194006 -0.000640619 -0.000101294 0.000564848 0.000599197 -0.000244294 0.000572072 0.000302557 -0.000062522 0.000326104 -0.001609261 -0.000880379 0.001237886 -0.001160907 0.001291264 -0.000457061 0.001950963 -0.000010030 0.016157562 0.004663531 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1165.28967441804 -1165.28967483379 -0.000000415750 -1165.28967483112 0.000000002665 -1165.28967483995 -0.000000008830 -1165.28967484012 -0.000000000166 -1165.28967484009 0.000000000032 -1165.28967484015 -0.000000000062 -1165.28967484016 -0.000000000014 -1165.28967484 8 1.160429133340e+03 -7.411898821356e+03 2.738404435744e+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) PT246846S Wed Jan 12 11:11:57 2022 -3.03612364e+00 -5.88022421e-01 1.66628745e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1165.2896748 2.766E-9 3.047E-6 -2.3535282,5.6958836,-3.3423555,3.7957578,7.4193242,11.2834832 C01 [X(C18H23N3O4)] -0.9574754 -2.1595496 2.5999841 0.000000564 0.000002121 0.000005199 0.000009558 -0.000003852 0.000007986 0.000000647 -0.000002441 -0.000001542 -0.000000250 0.000002993 -0.000001750 0.000003077 -0.000002755 -0.000000211 0.000003347 0.000008490 0.000002662 0.000005856 0.000000279 -0.000000555 -0.000002369 0.000006816 0.000005184 -0.000003272 0.000001055 0.000003456 0.000002681 -0.000000728 -0.000000748 0.000002616 -0.000001239 -0.000002722 -0.000002196 -0.000009304 -0.000000942 -0.000001305 0.000000234 -0.000000636 -0.000007697 0.000003628 -0.000011806 -0.000005010 -0.000003781 -0.000000290 0.000003987 0.000001117 0.000000278 0.000001263 -0.000002465 0.000000327 0.000000725 0.000000565 0.000000319 0.000001733 -0.000000994 0.000002900 -0.000002721 -0.000006791 -0.000000312 0.000008157 -0.000002715 -0.000001356 -0.000005078 0.000003818 -0.000007038 -0.000000596 -0.000000626 0.000003253 -0.000001976 -0.000000456 0.000000314 -0.000001039 0.000001202 -0.000000809 0.000000224 -0.000000865 -0.000002174 -0.000002405 0.000000968 -0.000001342 -0.000000682 -0.000000002 -0.000000088 0.000001846 -0.000001025 -0.000004759 -0.000001104 0.000000201 -0.000002486 -0.000004522 0.000000377 0.000000028 -0.000002194 0.000000193 0.000000263 -0.000002553 0.000000436 -0.000002217 0.000000314 0.000002099 0.000003979 0.000002734 0.000000668 0.000001655 0.000001430 0.000000036 0.000000847 0.000000851 0.000000225 0.000001399 -0.000002803 -0.000000168 -0.000003109 0.000000267 -0.000000800 -0.000001478 -0.000000729 0.000000989 0.000000154 -0.000000287 0.000000878 -0.000000226 0.000001667 0.000000134 0.000002366 0.000001664 -0.000000559 -0.000001618 0.000002344 -0.000001180 -0.000002135 0.000000848 0.000000273 0.000003393 -0.000001851 -0.000000096 0.000002880 -0.000002858 0.000001381 0.000002301 -0.000002906 0.000001670 0.000001206 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-DEPAZ04 PAULAPLA Optimization pefurazoate CONF768 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 CONF768 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/CONF768/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 1.463 1.3712 1.366 1.212 1.223 1.4743 1.4846 1.3581 1.4326 1.3886 1.3789 1.3099 1.3868 1.5399 1.5353 1.0916 1.529 1.0919 1.0908 1.4849 1.0881 1.0913 1.0932 1.0948 1.0934 1.3612 1.5195 1.0896 1.0905 1.5406 1.0963 1.0925 1.4347 1.0787 1.502 1.0962 1.0932 1.3632 1.0769 1.0784 1.3582 1.0787 1.0781 1.0791 1.3326 1.0902 1.0858 1.0873 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 11 14 8 8 10 12 12 19 20 5 5 5 9 9 11 8 8 8 13 13 27 5 5 5 14 14 29 1 1 3 4 4 5 9 9 9 31 31 32 2 2 10 1 1 1 16 16 34 15 15 15 18 18 36 14 14 21 16 16 16 24 24 39 6 6 23 6 6 7 17 17 22 2 2 21 7 7 19 18 18 25 24 24 47 1 2 5 5 5 6 6 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 15 22 10 12 12 19 20 20 23 9 11 26 11 26 26 13 27 28 27 28 28 14 29 30 29 30 30 3 8 8 5 6 6 31 32 33 32 33 33 10 17 17 16 34 35 34 35 35 18 36 37 36 37 37 21 38 38 24 39 40 39 40 40 23 41 41 7 42 42 22 43 43 21 44 44 19 45 45 25 46 46 47 48 48 118.2133 107.2102 117.8236 123.2595 116.1892 123.7503 128.7203 106.8286 105.9148 112.5479 111.1232 107.3447 115.4309 106.1182 103.3985 112.0078 110.4549 107.0824 110.9708 109.6642 106.4296 113.4673 106.9259 110.1711 109.595 109.0564 107.4393 124.4973 111.3706 123.8815 125.0028 118.5791 116.411 110.28 110.9375 112.2811 107.8409 107.6041 107.7228 116.9392 109.6563 133.3914 111.4681 103.3955 108.7928 111.7941 111.5954 109.4537 113.62 106.9949 109.3338 110.0987 109.4013 107.1748 106.669 125.8504 127.4799 113.1157 107.9196 109.3927 109.2737 109.9792 106.9544 105.5279 121.5619 132.9066 111.2662 121.7752 126.9459 106.1665 127.4682 126.3634 110.2918 116.0345 133.6734 110.4393 121.6223 127.9383 124.9901 115.8722 119.1226 121.7394 121.4089 116.8517 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 1.1926 -173.2359 -84.4386 155.3119 39.0371 -179.5981 -0.7394 0.8155 -179.3654 -51.3895 79.8235 -167.7867 109.1603 -119.6267 -7.2369 -58.6085 -179.5577 63.9852 139.4687 18.5194 -97.9377 -152.8159 28.1758 8.0257 -170.9826 37.5169 -143.4082 -131.591 47.4839 -172.6535 7.9475 -1.5138 179.0872 171.6794 -7.1074 1.1269 -177.6599 -0.249 178.4605 -0.7551 179.242 -57.7319 66.5145 -177.9911 173.2556 -62.4979 52.9964 59.3963 -176.3572 -60.8628 -157.8544 27.6765 -28.1459 157.3849 87.2755 -87.1936 -177.0803 -57.6678 62.9298 58.9614 178.3739 -61.0285 -58.3368 61.0757 -178.3267 -75.1482 106.3308 44.2873 -134.2337 161.6441 -16.8768 0.3909 -179.8865 178.9908 -1.2867 -56.3652 -178.0901 66.159 58.8079 -62.917 -178.6678 -178.2333 60.0418 -55.709 -62.5472 176.4403 60.4167 57.4342 -63.5783 -179.6019 174.9658 53.9533 -62.0704 0.107 179.6283 -179.6096 -0.0882 114.556 -64.009 -125.2011 56.234 -8.0823 173.3527 1.4205 -178.5764 -179.2787 0.7245 -0.5707 179.654 179.9011 0.1258 -179.3462 0.6806 -0.8242 179.2026 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00179 0.00193 0.00236 0.00241 0.00352 0.00388 0.00521 0.00611 0.00678 0.00811 0.01032 0.01193 0.01220 0.01471 0.01747 0.01907 0.01951 0.02043 0.02235 0.02298 0.02761 0.03024 0.03121 0.03167 0.03759 0.03860 0.03879 0.03989 0.04198 0.04224 0.04365 0.04456 0.04509 0.04552 0.04565 0.04698 0.05133 0.05144 0.05316 0.05540 0.05917 0.06009 0.06041 0.06265 0.07025 0.07098 0.07410 0.07728 0.07956 0.08879 0.09018 0.09493 0.09928 0.09960 0.10325 0.10538 0.10623 0.10697 0.11194 0.11226 0.11896 0.12082 0.12170 0.13223 0.13317 0.14197 0.14358 0.15752 0.16045 0.16326 0.16808 0.18424 0.19511 0.19877 0.20159 0.20896 0.21117 0.21320 0.21922 0.22371 0.23173 0.23439 0.24037 0.24413 0.24546 0.24857 0.26932 0.27669 0.27956 0.28784 0.29976 0.30647 0.30749 0.31205 0.32174 0.32240 0.32715 0.32827 0.33020 0.33138 0.33260 0.33337 0.33535 0.33774 0.33821 0.33977 0.34129 0.34154 0.34402 0.34442 0.34953 0.35006 0.35106 0.35432 0.35462 0.36321 0.36413 0.37039 0.37053 0.37265 0.37386 0.37649 0.37664 0.38822 0.39611 0.42423 0.42593 0.45662 0.46299 0.46373 0.47067 0.54208 0.57374 0.60184 0.61780 0.77052 0.79012 0.83048 Angle between quadratic step and forces= 73.76 degrees. 1 2 0.00021774 0.00000004 0.00000003 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 2.51810 2.76468 2.59110 2.58138 2.29027 2.31119 2.78608 2.80552 2.56640 2.70729 2.62399 2.60576 2.47535 2.62072 2.91000 2.90124 2.06290 2.88945 2.06343 2.06132 2.80597 2.05627 2.06216 2.06590 2.06885 2.06629 2.57222 2.87144 2.05899 2.06080 2.91137 2.07180 2.06445 2.71115 2.03836 2.83833 2.07149 2.06588 2.57605 2.03498 2.03793 2.56654 2.03850 2.03736 2.03918 2.51828 2.06009 2.05187 2.05476 2.06321 1.87117 2.05641 2.15128 2.02788 2.15985 2.24659 1.86451 1.84856 1.96433 1.93947 1.87352 2.01465 1.85211 1.80464 1.95490 1.92780 1.86894 1.93681 1.91400 1.85755 1.98038 1.86621 1.92285 1.91279 1.90339 1.87517 2.17289 1.94378 2.16214 2.18171 2.06960 2.03175 1.92475 1.93622 1.95967 1.88218 1.87805 1.88012 2.04097 1.91386 2.32812 1.94549 1.80459 1.89879 1.95118 1.94771 1.91033 1.98304 1.86741 1.90824 1.92158 1.90941 1.87055 1.86173 2.19650 2.22494 1.97424 1.88355 1.90926 1.90719 1.91950 1.86671 1.84181 2.12166 2.31966 1.94196 2.12538 2.21562 1.85295 2.22474 2.20546 1.92496 2.02518 2.33304 1.92753 2.12271 2.23295 2.18149 2.02235 2.07908 2.12475 2.11899 2.03945 0.02081 -3.02354 -1.47373 2.71070 0.68133 -3.13458 -0.01290 0.01423 -3.13052 -0.89692 1.39318 -2.92843 1.90521 -2.08788 -0.12631 -1.02291 -3.13387 1.11675 2.43419 0.32322 -1.70933 -2.66714 0.49176 0.14007 -2.98421 0.65479 -2.50295 -2.29670 0.82875 -3.01337 0.13871 -0.02642 3.12566 2.99637 -0.12405 0.01967 -3.10075 -0.00435 3.11472 -0.01318 3.12836 -1.00761 1.16090 -3.10653 3.02388 -1.09079 0.92496 1.03666 -3.07801 -1.06226 -2.75508 0.48305 -0.49124 2.74689 1.52325 -1.52182 -3.09063 -1.00649 1.09833 1.02907 3.11321 -1.06515 -1.01817 1.06597 -3.11239 -1.31158 1.85582 0.77296 -2.34282 2.82122 -0.29456 0.00682 -3.13961 3.12398 -0.02246 -0.98376 -3.10826 1.15469 1.02639 -1.09811 -3.11834 -3.11076 1.04793 -0.97231 -1.09165 3.07946 1.05447 1.00242 -1.10965 -3.13464 3.05373 0.94166 -1.08333 0.00187 3.13511 -3.13478 -0.00154 1.99938 -1.11717 -2.18517 0.98147 -0.14106 3.02558 0.02479 -3.11675 -3.12900 0.01264 -0.00996 3.13555 3.13987 0.00220 -3.13018 0.01188 -0.01439 3.12768 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 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 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0.00003 -0.00001 -0.00001 -0.00002 -0.00003 -0.00003 -0.00003 -0.00004 -0.00003 -0.00001 -0.00002 -0.00002 -0.00009 -0.00009 -0.00008 -0.00009 -0.00007 -0.00007 -0.00015 -0.00014 -0.00014 -0.00013 -0.00012 -0.00013 -0.00015 -0.00014 -0.00014 -0.00005 -0.00023 -0.00009 -0.00027 -0.00007 -0.00025 -0.00002 0.00001 0.00015 0.00018 -0.00004 -0.00006 -0.00008 -0.00006 -0.00008 -0.00009 -0.00004 -0.00006 -0.00007 -0.00008 -0.00009 -0.00010 -0.00006 -0.00007 -0.00008 -0.00006 -0.00007 -0.00007 -0.00003 0.00001 -0.00007 -0.00002 -0.00054 -0.00050 -0.00053 -0.00049 -0.00051 -0.00047 0.00000 0.00000 0.00004 0.00004 0.00007 0.00003 0.00003 -0.00002 0.00005 0.00006 0.00000 0.00002 0.00000 0.00001 -0.00003 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 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 -0.00002 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00002 0.00001 0.00002 -0.00002 -0.00002 0.00005 -0.00005 0.00001 -0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00003 -0.00003 -0.00001 -0.00001 -0.00001 -0.00000 0.00001 0.00001 -0.00001 -0.00002 0.00001 -0.00001 0.00002 0.00001 -0.00000 -0.00002 0.00002 0.00001 0.00000 -0.00002 -0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00000 -0.00002 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00002 0.00001 -0.00001 0.00002 -0.00001 -0.00000 -0.00000 -0.00002 0.00001 -0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00002 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00009 0.00009 0.00010 -0.00008 0.00006 -0.00008 -0.00005 0.00002 0.00002 -0.00001 -0.00002 -0.00001 -0.00005 0.00003 0.00007 0.00006 0.00006 0.00010 0.00009 0.00008 0.00008 0.00005 0.00005 0.00008 0.00008 0.00006 0.00006 -0.00000 -0.00003 0.00000 -0.00003 0.00001 -0.00001 -0.00001 -0.00003 0.00001 0.00003 -0.00001 -0.00001 -0.00002 -0.00003 -0.00003 -0.00003 -0.00004 -0.00003 -0.00001 -0.00002 -0.00002 -0.00009 -0.00009 -0.00008 -0.00009 -0.00007 -0.00007 -0.00015 -0.00014 -0.00014 -0.00013 -0.00012 -0.00013 -0.00015 -0.00014 -0.00014 -0.00005 -0.00023 -0.00009 -0.00027 -0.00007 -0.00025 -0.00002 0.00001 0.00015 0.00018 -0.00004 -0.00006 -0.00008 -0.00006 -0.00008 -0.00009 -0.00004 -0.00006 -0.00007 -0.00008 -0.00009 -0.00010 -0.00006 -0.00007 -0.00008 -0.00006 -0.00007 -0.00007 -0.00003 0.00001 -0.00007 -0.00002 -0.00054 -0.00050 -0.00053 -0.00049 -0.00051 -0.00047 0.00000 0.00000 0.00004 0.00004 0.00007 0.00003 0.00003 -0.00002 0.00005 0.00006 0.00000 0.00002 2.51811 2.76469 2.59107 2.58137 2.29028 2.31119 2.78607 2.80552 2.56639 2.70729 2.62398 2.60576 2.47536 2.62072 2.91001 2.90126 2.06291 2.88944 2.06343 2.06132 2.80597 2.05627 2.06217 2.06591 2.06885 2.06629 2.57223 2.87142 2.05899 2.06080 2.91138 2.07180 2.06445 2.71115 2.03836 2.83833 2.07149 2.06588 2.57605 2.03498 2.03793 2.56654 2.03850 2.03736 2.03918 2.51828 2.06009 2.05187 2.05476 2.06320 1.87118 2.05643 2.15127 2.02787 2.15990 2.24654 1.86452 1.84856 1.96434 1.93947 1.87351 2.01465 1.85214 1.80462 1.95490 1.92779 1.86893 1.93680 1.91401 1.85756 1.98037 1.86619 1.92286 1.91278 1.90341 1.87518 2.17289 1.94376 2.16216 2.18172 2.06960 2.03174 1.92475 1.93622 1.95966 1.88219 1.87805 1.88012 2.04096 1.91387 2.32813 1.94549 1.80457 1.89878 1.95118 1.94772 1.91033 1.98304 1.86742 1.90823 1.92160 1.90939 1.87056 1.86172 2.19652 2.22494 1.97424 1.88355 1.90924 1.90720 1.91950 1.86672 1.84180 2.12166 2.31966 1.94195 2.12537 2.21564 1.85296 2.22473 2.20547 1.92494 2.02519 2.33305 1.92754 2.12271 2.23293 2.18147 2.02237 2.07908 2.12476 2.11898 2.03944 0.02083 -3.02352 -1.47364 2.71080 0.68143 -3.13466 -0.01284 0.01415 -3.13056 -0.89690 1.39320 -2.92844 1.90519 -2.08789 -0.12636 -1.02288 -3.13381 1.11681 2.43425 0.32332 -1.70924 -2.66707 0.49184 0.14012 -2.98416 0.65487 -2.50287 -2.29663 0.82881 -3.01337 0.13868 -0.02642 3.12563 2.99638 -0.12405 0.01966 -3.10078 -0.00434 3.11475 -0.01318 3.12836 -1.00763 1.16086 -3.10656 3.02385 -1.09084 0.92493 1.03665 -3.07804 -1.06227 -2.75517 0.48295 -0.49132 2.74680 1.52318 -1.52189 -3.09078 -1.00663 1.09819 1.02894 3.11309 -1.06527 -1.01832 1.06583 -3.11253 -1.31164 1.85559 0.77286 -2.34309 2.82115 -0.29481 0.00681 -3.13960 3.12413 -0.02227 -0.98380 -3.10832 1.15462 1.02633 -1.09819 -3.11844 -3.11080 1.04787 -0.97238 -1.09173 3.07937 1.05437 1.00236 -1.10973 -3.13472 3.05367 0.94159 -1.08341 0.00183 3.13512 -3.13484 -0.00156 1.99884 -1.11767 -2.18571 0.98097 -0.14157 3.02511 0.02479 -3.11674 -3.12897 0.01268 -0.00989 3.13558 3.13989 0.00218 -3.13013 0.01194 -0.01438 3.12769 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000008 0.000001 0.001689 0.000218 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.941242e-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 1.463 1.3712 1.366 1.212 1.223 1.4743 1.4846 1.3581 1.4326 1.3886 1.3789 1.3099 1.3868 1.5399 1.5353 1.0916 1.529 1.0919 1.0908 1.4849 1.0881 1.0913 1.0932 1.0948 1.0934 1.3612 1.5195 1.0896 1.0905 1.5406 1.0963 1.0925 1.4347 1.0787 1.502 1.0962 1.0932 1.3632 1.0769 1.0784 1.3582 1.0787 1.0781 1.0791 1.3326 1.0902 1.0858 1.0873 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 11 14 8 8 10 12 12 19 20 5 5 5 9 9 11 8 8 8 13 13 27 5 5 5 14 14 29 1 1 3 4 4 5 9 9 9 31 31 32 2 2 10 1 1 1 16 16 34 15 15 15 18 18 36 14 14 21 16 16 16 24 24 39 6 6 23 6 6 7 17 17 22 2 2 21 7 7 19 18 18 25 24 24 47 1 2 5 5 5 6 6 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 15 22 10 12 12 19 20 20 23 9 11 26 11 26 26 13 27 28 27 28 28 14 29 30 29 30 30 3 8 8 5 6 6 31 32 33 32 33 33 10 17 17 16 34 35 34 35 35 18 36 37 36 37 37 21 38 38 24 39 40 39 40 40 23 41 41 7 42 42 22 43 43 21 44 44 19 45 45 25 46 46 47 48 48 118.2133 107.2102 117.8236 123.2595 116.1892 123.7503 128.7203 106.8286 105.9148 112.5479 111.1232 107.3447 115.4309 106.1182 103.3985 112.0078 110.4549 107.0824 110.9708 109.6642 106.4296 113.4673 106.9259 110.1711 109.595 109.0564 107.4393 124.4973 111.3706 123.8815 125.0028 118.5791 116.411 110.28 110.9375 112.2811 107.8409 107.6041 107.7228 116.9392 109.6563 133.3914 111.4681 103.3955 108.7928 111.7941 111.5954 109.4537 113.62 106.9949 109.3338 110.0987 109.4013 107.1748 106.669 125.8504 127.4799 113.1157 107.9196 109.3927 109.2737 109.9792 106.9544 105.5279 121.5619 132.9066 111.2662 121.7752 126.9459 106.1665 127.4682 126.3634 110.2918 116.0345 133.6734 110.4393 121.6223 127.9383 124.9901 115.8722 119.1226 121.7394 121.4089 116.8517 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1.1926 -173.2359 -84.4386 155.3119 39.0371 -179.5981 -0.7394 0.8155 -179.3654 -51.3895 79.8235 -167.7867 109.1603 -119.6267 -7.2369 -58.6085 -179.5577 63.9852 139.4687 18.5194 -97.9377 -152.8159 28.1758 8.0257 -170.9826 37.5169 -143.4082 -131.591 47.4839 -172.6535 7.9475 -1.5138 179.0872 171.6794 -7.1074 1.1269 -177.6599 -0.249 178.4605 -0.7551 179.242 -57.7319 66.5145 -177.9911 173.2556 -62.4979 52.9964 59.3963 -176.3572 -60.8628 -157.8544 27.6765 -28.1459 157.3849 87.2755 -87.1936 -177.0803 -57.6678 62.9298 58.9614 178.3739 -61.0285 -58.3368 61.0757 -178.3267 -75.1482 106.3308 44.2873 -134.2337 161.6441 -16.8768 0.3909 -179.8865 178.9908 -1.2867 -56.3652 -178.0901 66.159 58.8079 -62.917 -178.6678 -178.2333 60.0418 -55.709 -62.5472 176.4403 60.4167 57.4342 -63.5783 -179.6019 174.9658 53.9533 -62.0704 0.107 179.6283 -179.6096 -0.0882 114.556 -64.009 -125.2011 56.234 -8.0823 173.3527 1.4205 -178.5764 -179.2787 0.7245 -0.5707 179.654 179.9011 0.1258 -179.3462 0.6806 -0.8242 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2347.8332992578 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 -0.0604238612 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 4.430360 0.000000 2.252509 2.991023 0.000000 5.863948 4.399339 4.757086 0.000000 3.620225 3.125798 2.823591 2.290348 0.000000 4.860770 4.967276 3.843382 2.285739 2.372274 0.000000 5.502332 6.389288 4.467028 4.397306 4.277693 2.219787 0.000000 2.371421 3.818744 2.429093 3.598240 1.474330 2.870408 4.271875 0.000000 2.761212 4.666276 3.712031 4.381286 2.507209 4.036291 5.528362 1.539906 0.000000 4.237581 2.435083 3.503485 2.739650 1.484618 3.717928 5.692971 2.533970 3.003550 0.000000 1.332523 3.457042 1.211961 4.679355 2.482361 3.758239 4.612679 1.535272 2.599775 3.242192 0.000000 4.733234 3.999240 3.703434 1.223028 1.358079 1.432635 3.605962 2.492836 3.502351 2.414154 3.554550 0.000000 4.225586 5.634326 4.955674 4.109687 2.995912 4.037479 5.713331 2.544388 1.529031 3.487604 3.939645 3.504434 0.000000 3.900152 1.371153 3.105162 4.058214 2.482866 4.728941 6.409020 3.056997 3.549465 1.484857 3.055675 3.608415 4.475761 0.000000 1.463003 4.996169 2.726190 7.078469 4.865052 5.966684 6.245739 3.747243 4.209067 5.397245 2.399845 5.943648 5.680926 4.762750 0.000000 2.465044 4.683362 3.282604 7.634799 5.408039 6.898831 7.414480 4.534889 4.874297 5.548424 3.173979 6.616102 6.403074 4.554064 1.519500 0.000000 3.831232 2.233476 3.648939 5.323120 3.557738 5.865148 7.443607 3.684298 3.776294 2.614286 3.427602 4.811758 4.876071 1.361159 4.509502 3.967038 0.000000 2.976227 5.109262 4.281688 8.015736 5.760770 7.554089 8.369072 4.866687 4.732296 5.647109 3.843780 7.076709 6.202700 4.650154 2.560926 1.540629 3.703454 0.000000 5.997677 6.305237 5.173284 2.880753 3.599063 1.388557 2.258749 4.006935 4.923006 4.868956 5.013989 2.488160 4.554366 6.018433 7.122182 8.161230 7.150784 8.786844 0.000000 4.555526 5.100761 3.335174 3.484344 3.045303 1.378907 1.309897 3.161351 4.544403 4.435237 3.504774 2.534801 4.893087 5.101505 5.398022 6.432138 6.154143 7.327677 2.222187 0.000000 4.348019 2.235475 3.860475 6.262530 4.552532 6.689018 8.031617 4.675008 5.003635 3.717282 4.002719 5.741218 6.216212 2.243071 4.590025 3.684256 1.434681 3.624266 8.042362 6.753093 0.000000 4.653842 1.366005 3.469778 5.757810 4.303526 6.180988 7.416022 4.692986 5.395425 3.591960 3.982188 5.296075 6.544155 2.203269 4.874570 4.168228 2.233368 4.549134 7.548494 6.152261 1.358152 0.000000 6.292912 7.025121 5.438914 4.105581 4.526091 2.190853 1.386825 4.678152 5.713683 5.904012 5.399230 3.570296 5.521693 6.883240 7.231822 8.400780 7.976348 9.196435 1.363187 2.152989 8.738781 8.179220 0.000000 3.617057 6.545376 5.374033 9.068080 6.788144 8.420881 9.083356 5.683977 5.312887 6.813064 4.772487 8.071516 6.691555 5.980062 3.094501 2.538973 5.041937 1.501982 9.548890 8.164397 5.096825 6.047623 9.881014 0.000000 3.829439 7.154389 5.891290 9.108615 6.877499 8.443991 9.168680 5.665806 4.988847 6.970624 5.057276 8.119592 6.194953 6.375826 3.688331 3.567624 5.491785 2.515423 9.451526 8.311102 5.855572 6.851866 9.823849 1.332617 0.000000 2.777124 4.699874 2.847118 3.726773 2.079648 2.365647 3.439655 1.091641 2.120464 3.420181 2.079773 2.550004 2.726265 4.079872 4.064629 5.123266 4.765306 5.593889 3.312135 2.531009 5.692967 5.612546 3.808859 6.252626 6.149116 0.000000 2.965464 4.279520 3.911456 4.739379 2.823966 4.789863 6.402729 2.176888 1.091922 2.762582 2.884344 4.000569 2.173773 3.023106 4.292886 4.613810 2.959396 4.220058 5.776908 5.313221 4.265357 4.857611 6.638841 4.914381 4.660992 3.039195 0.000000 2.422538 5.399850 3.967454 5.343318 3.415085 4.644656 5.782723 2.132601 1.090801 4.018321 2.760034 4.370825 2.156450 4.357230 3.776724 4.601183 4.378561 4.419874 5.457346 4.931305 5.478497 5.966156 6.055433 4.721704 4.246144 2.408820 1.748112 0.000000 5.230115 2.618541 4.173859 2.285127 2.080566 3.829161 5.867837 3.419979 3.992666 1.088132 4.129265 2.434482 4.231618 2.114842 6.334308 6.451936 3.346547 6.621594 4.875221 4.653799 4.261480 3.890706 5.975035 7.844224 8.044505 4.153661 3.806468 5.034563 0.000000 4.532652 3.318811 4.296205 3.192319 2.124197 4.290222 6.349889 2.841728 2.721215 1.091251 3.773795 2.988663 2.943660 2.110381 5.792394 5.928517 2.792337 5.758428 5.281820 5.153890 4.117354 4.299830 6.409462 6.797400 6.782327 3.729191 2.307328 3.775937 1.756870 0.000000 4.803748 6.412157 5.838875 5.072840 4.011561 5.115054 6.733032 3.491338 2.166069 4.280999 4.750698 4.564999 1.093230 5.157766 6.209339 6.855174 5.335516 6.428625 5.542057 5.960116 6.713438 7.215646 6.493867 6.745800 6.072325 3.708099 2.509414 2.485261 5.034969 3.540476 0.000000 4.501820 6.246356 5.171787 4.176648 3.319200 3.661762 5.095205 2.785473 2.175518 4.160052 4.196708 3.509308 1.094789 5.219552 5.926973 6.859864 5.742933 6.826327 3.919714 4.485335 7.015559 7.220752 4.776399 7.232276 6.703907 2.516574 3.083868 2.513258 4.813594 3.802848 1.768357 0.000000 4.852109 5.329783 5.165117 3.359359 2.722364 3.855697 5.810211 2.846227 2.191192 2.970512 4.314731 3.040080 1.093432 4.188351 6.308164 6.906681 4.769400 6.731750 4.355173 4.925139 6.139656 6.361390 5.507259 7.391785 7.001744 3.150688 2.552122 3.081514 3.507036 2.340929 1.764595 1.767191 0.000000 2.016465 6.028194 3.708079 7.826591 5.615000 6.586653 6.730094 4.338205 4.548495 6.212008 3.203853 6.662633 5.946148 5.675483 1.089570 2.173800 5.336034 2.827555 7.628959 6.016496 5.498982 5.905216 7.669078 2.788622 3.167096 4.513142 4.702916 3.872028 7.196982 6.484728 6.344318 6.118452 6.714235 0.000000 2.087477 5.076595 2.473505 7.056969 4.987591 5.744082 5.706387 3.993763 4.779420 5.676992 2.556533 5.904109 6.184458 5.088192 1.090528 2.172071 5.060270 3.510569 6.883329 4.954936 5.014977 5.013815 6.828182 4.092910 4.735946 4.140923 4.997956 4.435464 6.508089 6.234000 6.840301 6.302009 6.751223 1.779850 0.000000 3.383612 5.514149 4.062980 8.608513 6.414909 7.763376 8.059530 5.539289 5.924397 6.587321 4.113883 7.574944 7.449629 5.541805 2.117711 1.096349 4.939940 2.176322 9.010941 7.161794 4.445733 4.852088 9.135712 2.778924 3.960575 6.039842 5.696857 5.576704 7.452245 7.007885 7.890264 7.855955 7.981848 2.488900 2.467623 0.000000 2.760758 3.755978 2.797803 7.100496 4.977442 6.553835 7.186237 4.379957 4.928512 4.984637 2.997086 6.163067 6.433122 3.848799 2.145110 1.092459 3.364667 2.164527 7.884656 6.115207 2.854868 3.147131 8.184193 3.467255 4.481153 5.069049 4.605362 4.893119 5.783280 5.498601 6.988768 6.936493 6.774126 3.065271 2.474481 1.761473 0.000000 3.911141 3.272969 4.287124 5.734907 3.932627 6.276158 7.916971 3.840583 3.488085 3.019984 3.778408 5.219524 4.522306 2.176243 4.688193 4.181951 1.078654 3.543649 7.481393 6.662788 2.259444 3.280887 8.356627 4.683503 4.929571 4.917106 2.486478 4.007456 3.857793 2.803528 4.775536 5.485106 4.509636 5.342354 5.418313 5.183209 3.835443 0.000000 3.948455 5.203082 4.907025 8.554750 6.371417 8.294863 9.190618 5.660475 5.546194 6.041995 4.635925 7.703081 6.986458 4.864833 3.479717 2.148115 3.755316 1.096186 9.576140 8.094636 3.360396 4.395048 10.034412 2.131782 3.235940 6.474483 4.893114 5.357392 6.937821 6.160806 7.191278 7.693355 7.409203 3.827728 4.304090 2.505132 2.430222 3.644362 0.000000 2.647622 4.591384 4.007373 7.203270 4.976497 6.916305 7.967112 4.132220 3.822438 4.772196 3.379189 6.319314 5.248339 3.890973 2.810057 2.164979 2.926774 1.093216 8.127887 6.870503 3.230648 4.240021 8.666738 2.138490 2.644679 4.956101 3.194811 3.630298 5.779848 4.766482 5.446767 5.958327 5.732625 3.172279 3.799477 3.073569 2.503367 2.594225 1.759449 0.000000 6.652194 6.749375 5.953358 2.783079 3.948856 2.157096 3.319695 4.488841 5.155571 5.033228 5.691377 2.765532 4.481673 6.339311 7.878865 8.864633 7.473135 9.352060 1.076866 3.245755 8.476614 8.045194 2.239805 10.105308 9.920861 3.901672 5.965075 5.773273 4.940416 5.278183 5.376914 3.852954 4.122928 8.367901 7.741869 9.771861 8.584463 7.721256 10.121840 8.602989 0.000000 3.939682 4.415730 2.409507 3.881283 2.948109 2.151862 2.139388 2.961792 4.469719 4.214797 2.845100 2.852788 5.136212 4.573636 4.609324 5.552419 5.550541 6.560331 3.249430 1.078426 5.978185 5.333169 3.207429 7.472423 7.764948 2.584710 5.102432 4.815564 4.522744 5.046253 6.189766 4.907155 5.218438 5.333147 4.086668 6.233711 5.174340 6.150143 7.277536 6.199370 4.223630 0.000000 4.835420 3.275702 4.627558 7.330151 5.559895 7.693558 8.949492 5.531956 5.726755 4.742783 4.738326 6.784083 6.993705 3.289857 4.834288 3.651818 2.259398 3.381972 9.050111 7.693422 1.078729 2.178426 9.707130 4.794708 5.673892 6.538179 4.924021 6.067350 5.311751 5.039114 7.388714 7.821230 6.997074 5.648655 5.335881 4.239338 2.937955 2.747238 2.809509 3.210310 9.500641 6.874396 0.000000 5.358282 2.078729 3.932278 6.374870 5.086993 6.721894 7.753752 5.513363 6.355201 4.488886 4.672291 5.946205 7.514257 3.198584 5.367231 4.605625 3.303990 5.183566 8.082407 6.548108 2.242590 1.078125 8.608473 6.673949 7.597572 6.344958 5.884721 6.890346 4.644924 5.282461 8.231698 8.127979 7.322700 6.421419 5.336173 5.095635 3.521138 4.335926 4.940948 5.053572 8.642159 5.662170 2.743672 0.000000 7.216532 8.099504 6.455630 5.014739 5.576432 3.246960 2.158008 5.676306 6.619730 6.945646 6.399622 4.588704 6.312752 7.955743 8.117591 9.348954 9.041352 10.156324 2.198062 3.176520 9.813276 9.251537 1.079085 10.767698 10.657378 4.750262 7.586128 6.891735 6.991235 7.404267 7.218012 5.465562 6.326014 8.477684 7.684350 10.048350 9.178744 9.394194 11.024436 9.643856 2.760481 4.194413 10.775482 9.661348 0.000000 4.397888 7.265061 6.015378 9.992587 7.704678 9.250296 9.744174 6.600002 6.338726 7.757601 5.554125 8.970518 7.735348 6.841858 3.563277 2.901914 5.896916 2.207573 10.387618 8.875431 5.745526 6.637746 10.627334 1.090153 2.092452 7.115613 5.977491 5.717520 8.765115 7.809306 7.807567 8.229105 8.446300 3.158996 4.408962 2.708858 3.863981 5.625256 2.525456 3.089979 11.001775 8.125076 5.315553 7.133175 11.493764 0.000000 4.710542 8.231004 6.835426 10.042103 7.832419 9.277017 9.883451 6.559021 5.823249 7.989945 5.988300 9.034058 6.922555 7.447664 4.481279 4.460630 6.571196 3.504994 10.212489 9.112805 6.925630 7.922669 10.522378 2.115938 1.085800 6.939429 5.576712 4.979217 9.070578 7.764281 6.705407 7.353350 7.797121 3.765220 5.463866 4.684216 5.440690 5.976576 4.142197 3.726930 10.677576 8.604381 6.698149 8.644431 11.297833 2.434573 0.000000 3.513643 6.750453 5.613341 8.337974 6.173987 7.790422 8.695134 4.984057 4.105309 6.245917 4.639730 7.397297 5.215065 5.816740 3.798774 3.845545 5.001703 2.777112 8.752266 7.810073 5.616320 6.619399 9.227898 2.113864 1.087330 5.496170 3.756923 3.387001 7.326509 5.946211 5.024206 5.775344 6.023167 3.417966 4.870057 4.483810 4.615138 4.328549 3.565286 2.454378 9.137240 7.361534 5.587688 7.470355 10.065758 3.072386 1.851427 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3398888 0.1537645 0.1360205 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= 1.14D-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= 711 711 711 711 711 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1165.28967484011 -1165.28967484009 0.000000000014 -1165.28967484 2 1.160429133583e+03 -7.411898822104e+03 2.738404436249e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4954521600 LenX= 4953476932 LenY= 4952967850 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 48. Will process 49 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 9.8629, EpsInf= 2.0435) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 14879 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 4954521600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 364. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 800000000 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= 2.21D+02 3.69D+00. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 5.48D-14 1.00D-09 XBig12= 4.35D+01 9.86D-01. 144 vectors produced by pass 2 Test12= 5.48D-14 1.00D-09 XBig12= 4.41D-01 4.89D-02. 144 vectors produced by pass 3 Test12= 5.48D-14 1.00D-09 XBig12= 1.90D-03 3.43D-03. 144 vectors produced by pass 4 Test12= 5.48D-14 1.00D-09 XBig12= 3.69D-06 1.42D-04. 123 vectors produced by pass 5 Test12= 5.48D-14 1.00D-09 XBig12= 5.95D-09 5.28D-06. 41 vectors produced by pass 6 Test12= 5.48D-14 1.00D-09 XBig12= 8.77D-12 1.99D-07. 3 vectors produced by pass 7 Test12= 5.48D-14 1.00D-09 XBig12= 1.11D-14 8.48D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 887 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 322.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 357.605 -11.797 294.709 9.685 -5.471 315.196 373.614 -6.132 321.643 9.209 -8.619 357.439 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT174712.100S Wed Jan 12 12:56:08 2022 -3.03612353e+00 -5.88022405e-01 1.66628728e+00 3.57604842e+02 -1.17972025e+01 2.94709282e+02 9.68512626e+00 -5.47093154e+00 3.15196481e+02 -10.0759 -6.7335 -0.0001 0.0009 0.0011 5.1380 21.7359 33.4493 35.6911 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.6646 33.3040 35.5665 38.7260 48.9233 59.3990 66.4538 72.2126 83.9389 92.7435 100.9608 116.9762 127.0587 140.7957 175.0729 177.9629 203.7579 219.1208 229.6686 243.2515 264.5542 291.7164 327.7378 337.5141 350.0106 372.1471 385.6888 412.7025 440.1884 446.6380 467.4911 518.7043 562.6286 610.7727 617.6789 642.6972 659.4983 662.9044 672.7751 710.4025 746.3885 753.7943 760.0434 769.0259 777.6097 795.3814 834.4774 845.5772 856.9319 865.3814 874.6411 888.2720 890.2912 898.5720 902.6430 919.0426 923.1233 923.7729 944.9921 947.3058 968.2457 979.9689 992.1868 1021.2138 1031.9923 1032.3616 1054.2976 1069.0700 1084.6111 1087.1152 1089.8033 1099.0303 1119.5822 1136.4845 1140.2739 1156.6799 1178.8258 1206.2448 1232.8265 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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/CONF768/o #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction pefurazoate CONF768 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 2347.8332992578 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 -0.0604238612 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 4.430360 0.000000 2.252509 2.991023 0.000000 5.863948 4.399339 4.757086 0.000000 3.620225 3.125798 2.823591 2.290348 0.000000 4.860770 4.967276 3.843382 2.285739 2.372274 0.000000 5.502332 6.389288 4.467028 4.397306 4.277693 2.219787 0.000000 2.371421 3.818744 2.429093 3.598240 1.474330 2.870408 4.271875 0.000000 2.761212 4.666276 3.712031 4.381286 2.507209 4.036291 5.528362 1.539906 0.000000 4.237581 2.435083 3.503485 2.739650 1.484618 3.717928 5.692971 2.533970 3.003550 0.000000 1.332523 3.457042 1.211961 4.679355 2.482361 3.758239 4.612679 1.535272 2.599775 3.242192 0.000000 4.733234 3.999240 3.703434 1.223028 1.358079 1.432635 3.605962 2.492836 3.502351 2.414154 3.554550 0.000000 4.225586 5.634326 4.955674 4.109687 2.995912 4.037479 5.713331 2.544388 1.529031 3.487604 3.939645 3.504434 0.000000 3.900152 1.371153 3.105162 4.058214 2.482866 4.728941 6.409020 3.056997 3.549465 1.484857 3.055675 3.608415 4.475761 0.000000 1.463003 4.996169 2.726190 7.078469 4.865052 5.966684 6.245739 3.747243 4.209067 5.397245 2.399845 5.943648 5.680926 4.762750 0.000000 2.465044 4.683362 3.282604 7.634799 5.408039 6.898831 7.414480 4.534889 4.874297 5.548424 3.173979 6.616102 6.403074 4.554064 1.519500 0.000000 3.831232 2.233476 3.648939 5.323120 3.557738 5.865148 7.443607 3.684298 3.776294 2.614286 3.427602 4.811758 4.876071 1.361159 4.509502 3.967038 0.000000 2.976227 5.109262 4.281688 8.015736 5.760770 7.554089 8.369072 4.866687 4.732296 5.647109 3.843780 7.076709 6.202700 4.650154 2.560926 1.540629 3.703454 0.000000 5.997677 6.305237 5.173284 2.880753 3.599063 1.388557 2.258749 4.006935 4.923006 4.868956 5.013989 2.488160 4.554366 6.018433 7.122182 8.161230 7.150784 8.786844 0.000000 4.555526 5.100761 3.335174 3.484344 3.045303 1.378907 1.309897 3.161351 4.544403 4.435237 3.504774 2.534801 4.893087 5.101505 5.398022 6.432138 6.154143 7.327677 2.222187 0.000000 4.348019 2.235475 3.860475 6.262530 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2.777124 4.699874 2.847118 3.726773 2.079648 2.365647 3.439655 1.091641 2.120464 3.420181 2.079773 2.550004 2.726265 4.079872 4.064629 5.123266 4.765306 5.593889 3.312135 2.531009 5.692967 5.612546 3.808859 6.252626 6.149116 0.000000 2.965464 4.279520 3.911456 4.739379 2.823966 4.789863 6.402729 2.176888 1.091922 2.762582 2.884344 4.000569 2.173773 3.023106 4.292886 4.613810 2.959396 4.220058 5.776908 5.313221 4.265357 4.857611 6.638841 4.914381 4.660992 3.039195 0.000000 2.422538 5.399850 3.967454 5.343318 3.415085 4.644656 5.782723 2.132601 1.090801 4.018321 2.760034 4.370825 2.156450 4.357230 3.776724 4.601183 4.378561 4.419874 5.457346 4.931305 5.478497 5.966156 6.055433 4.721704 4.246144 2.408820 1.748112 0.000000 5.230115 2.618541 4.173859 2.285127 2.080566 3.829161 5.867837 3.419979 3.992666 1.088132 4.129265 2.434482 4.231618 2.114842 6.334308 6.451936 3.346547 6.621594 4.875221 4.653799 4.261480 3.890706 5.975035 7.844224 8.044505 4.153661 3.806468 5.034563 0.000000 4.532652 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7.452245 7.007885 7.890264 7.855955 7.981848 2.488900 2.467623 0.000000 2.760758 3.755978 2.797803 7.100496 4.977442 6.553835 7.186237 4.379957 4.928512 4.984637 2.997086 6.163067 6.433122 3.848799 2.145110 1.092459 3.364667 2.164527 7.884656 6.115207 2.854868 3.147131 8.184193 3.467255 4.481153 5.069049 4.605362 4.893119 5.783280 5.498601 6.988768 6.936493 6.774126 3.065271 2.474481 1.761473 0.000000 3.911141 3.272969 4.287124 5.734907 3.932627 6.276158 7.916971 3.840583 3.488085 3.019984 3.778408 5.219524 4.522306 2.176243 4.688193 4.181951 1.078654 3.543649 7.481393 6.662788 2.259444 3.280887 8.356627 4.683503 4.929571 4.917106 2.486478 4.007456 3.857793 2.803528 4.775536 5.485106 4.509636 5.342354 5.418313 5.183209 3.835443 0.000000 3.948455 5.203082 4.907025 8.554750 6.371417 8.294863 9.190618 5.660475 5.546194 6.041995 4.635925 7.703081 6.986458 4.864833 3.479717 2.148115 3.755316 1.096186 9.576140 8.094636 3.360396 4.395048 10.034412 2.131782 3.235940 6.474483 4.893114 5.357392 6.937821 6.160806 7.191278 7.693355 7.409203 3.827728 4.304090 2.505132 2.430222 3.644362 0.000000 2.647622 4.591384 4.007373 7.203270 4.976497 6.916305 7.967112 4.132220 3.822438 4.772196 3.379189 6.319314 5.248339 3.890973 2.810057 2.164979 2.926774 1.093216 8.127887 6.870503 3.230648 4.240021 8.666738 2.138490 2.644679 4.956101 3.194811 3.630298 5.779848 4.766482 5.446767 5.958327 5.732625 3.172279 3.799477 3.073569 2.503367 2.594225 1.759449 0.000000 6.652194 6.749375 5.953358 2.783079 3.948856 2.157096 3.319695 4.488841 5.155571 5.033228 5.691377 2.765532 4.481673 6.339311 7.878865 8.864633 7.473135 9.352060 1.076866 3.245755 8.476614 8.045194 2.239805 10.105308 9.920861 3.901672 5.965075 5.773273 4.940416 5.278183 5.376914 3.852954 4.122928 8.367901 7.741869 9.771861 8.584463 7.721256 10.121840 8.602989 0.000000 3.939682 4.415730 2.409507 3.881283 2.948109 2.151862 2.139388 2.961792 4.469719 4.214797 2.845100 2.852788 5.136212 4.573636 4.609324 5.552419 5.550541 6.560331 3.249430 1.078426 5.978185 5.333169 3.207429 7.472423 7.764948 2.584710 5.102432 4.815564 4.522744 5.046253 6.189766 4.907155 5.218438 5.333147 4.086668 6.233711 5.174340 6.150143 7.277536 6.199370 4.223630 0.000000 4.835420 3.275702 4.627558 7.330151 5.559895 7.693558 8.949492 5.531956 5.726755 4.742783 4.738326 6.784083 6.993705 3.289857 4.834288 3.651818 2.259398 3.381972 9.050111 7.693422 1.078729 2.178426 9.707130 4.794708 5.673892 6.538179 4.924021 6.067350 5.311751 5.039114 7.388714 7.821230 6.997074 5.648655 5.335881 4.239338 2.937955 2.747238 2.809509 3.210310 9.500641 6.874396 0.000000 5.358282 2.078729 3.932278 6.374870 5.086993 6.721894 7.753752 5.513363 6.355201 4.488886 4.672291 5.946205 7.514257 3.198584 5.367231 4.605625 3.303990 5.183566 8.082407 6.548108 2.242590 1.078125 8.608473 6.673949 7.597572 6.344958 5.884721 6.890346 4.644924 5.282461 8.231698 8.127979 7.322700 6.421419 5.336173 5.095635 3.521138 4.335926 4.940948 5.053572 8.642159 5.662170 2.743672 0.000000 7.216532 8.099504 6.455630 5.014739 5.576432 3.246960 2.158008 5.676306 6.619730 6.945646 6.399622 4.588704 6.312752 7.955743 8.117591 9.348954 9.041352 10.156324 2.198062 3.176520 9.813276 9.251537 1.079085 10.767698 10.657378 4.750262 7.586128 6.891735 6.991235 7.404267 7.218012 5.465562 6.326014 8.477684 7.684350 10.048350 9.178744 9.394194 11.024436 9.643856 2.760481 4.194413 10.775482 9.661348 0.000000 4.397888 7.265061 6.015378 9.992587 7.704678 9.250296 9.744174 6.600002 6.338726 7.757601 5.554125 8.970518 7.735348 6.841858 3.563277 2.901914 5.896916 2.207573 10.387618 8.875431 5.745526 6.637746 10.627334 1.090153 2.092452 7.115613 5.977491 5.717520 8.765115 7.809306 7.807567 8.229105 8.446300 3.158996 4.408962 2.708858 3.863981 5.625256 2.525456 3.089979 11.001775 8.125076 5.315553 7.133175 11.493764 0.000000 4.710542 8.231004 6.835426 10.042103 7.832419 9.277017 9.883451 6.559021 5.823249 7.989945 5.988300 9.034058 6.922555 7.447664 4.481279 4.460630 6.571196 3.504994 10.212489 9.112805 6.925630 7.922669 10.522378 2.115938 1.085800 6.939429 5.576712 4.979217 9.070578 7.764281 6.705407 7.353350 7.797121 3.765220 5.463866 4.684216 5.440690 5.976576 4.142197 3.726930 10.677576 8.604381 6.698149 8.644431 11.297833 2.434573 0.000000 3.513643 6.750453 5.613341 8.337974 6.173987 7.790422 8.695134 4.984057 4.105309 6.245917 4.639730 7.397297 5.215065 5.816740 3.798774 3.845545 5.001703 2.777112 8.752266 7.810073 5.616320 6.619399 9.227898 2.113864 1.087330 5.496170 3.756923 3.387001 7.326509 5.946211 5.024206 5.775344 6.023167 3.417966 4.870057 4.483810 4.615138 4.328549 3.565286 2.454378 9.137240 7.361534 5.587688 7.470355 10.065758 3.072386 1.851427 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3398888 0.1537645 0.1360205 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= 1.14D-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= 711 711 711 711 711 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1165.28967484014 -1165.28967484023 -0.000000000089 -1165.28967484 2 1.160429133557e+03 -7.411898822958e+03 2.738404437129e+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. PT2249.100S Wed Jan 12 12:57:33 2022 GINC-DEPAZ04 PAULAPLA 12-Jan-2022 0 Wavefunction pefurazoate CONF768 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1165.2896748 RMSD=3.329e-10 Dipole=-0.9574753,-2.1595496,2.599984 Quadrupole=-2.3535282,5.6958833,-3.3423551,3.7957578,7.4193249,11.2834838 PG=C01 [X(C18H23N3O4)] 0 0.9027606727 -1.7359160917 0.7117246246 0 -2.4868616114 -0.0423557008 -1.5840104233 0 0.3675463791 -0.8919511413 -1.3069542938 0 -0.4350536068 3.7694986482 -0.8004069754 0 -0.2612420401 1.5903433458 -0.117203503 0 1.5916217874 2.7421373145 -1.0488411276 0 3.4626410355 2.2234664954 -2.1248155447 0 0.5845866978 0.61086083 0.589079182 0 0.306034061 0.5732489796 2.1031154066 0 -1.7270549023 1.5321633554 0.1110454344 0 0.563258641 -0.7510906226 -0.1192235174 0 0.2183338023 2.7480231299 -0.6408099522 0 0.507998742 1.9405709003 2.7570085641 0 -2.3299314241 0.2235886445 -0.2480807062 0 1.0780443031 -3.0786366601 0.1578697809 0 -0.2471179766 -3.814948839 0.0545758037 0 -2.8099167725 -0.8176601033 0.4855191525 0 -1.0013864857 -3.9192187976 1.393883433 0 2.443076406 3.8298540209 -0.9074599328 0 2.2615238498 1.8069479356 -1.8091274307 0 -3.2867104565 -1.7950952807 -0.4502142117 0 -3.0598206838 -1.2782302116 -1.685507195 0 3.5899283523 3.4824464933 -1.5573190523 0 -0.2504809637 -4.7000214994 2.4342857137 0 0.2305285791 -4.1945804846 3.5696394193 0 1.6206779238 0.9367436718 0.479554919 0 -0.698629141 0.1919553073 2.2969187386 0 0.9990243107 -0.1478415869 2.5385921658 0 -2.1734401696 2.3181584063 -0.4947454172 0 -1.9544687871 1.7547568187 1.1548668518 0 0.3536823731 1.8706039473 3.8370279628 0 1.5246223601 2.3093727988 2.5866405222 0 -0.1873606422 2.6912273752 2.3715434053 0 1.7529308459 -3.5578408818 0.8664283668 0 1.5685902061 -2.9970417482 -0.8126751549 0 -0.0277331728 -4.8166726084 -0.3332387893 0 -0.8817441036 -3.3159337066 -0.6814264831 0 -2.8178682895 -0.8812119183 1.5622698107 0 -1.9646060195 -4.4058639064 1.2015076754 0 -1.2203332414 -2.91498869 1.7663164456 0 2.1473450972 4.7099989119 -0.3619977585 0 1.8017872008 0.8751978139 -2.0980677401 0 -3.7297267271 -2.7535548703 -0.2294230525 0 -3.2387733221 -1.6360751308 -2.6866451895 0 4.4982867078 4.0570209047 -1.6531023148 0 -0.0803890701 -5.7528152151 2.2081732636 0 0.7759667357 -4.8067155228 4.2815034042 0 0.0937405418 -3.1468616368 3.8262716766 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/CONF768/o #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=25/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum pefurazoate CONF768 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 2347.8332992578 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 -0.0604238612 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 4.430360 0.000000 2.252509 2.991023 0.000000 5.863948 4.399339 4.757086 0.000000 3.620225 3.125798 2.823591 2.290348 0.000000 4.860770 4.967276 3.843382 2.285739 2.372274 0.000000 5.502332 6.389288 4.467028 4.397306 4.277693 2.219787 0.000000 2.371421 3.818744 2.429093 3.598240 1.474330 2.870408 4.271875 0.000000 2.761212 4.666276 3.712031 4.381286 2.507209 4.036291 5.528362 1.539906 0.000000 4.237581 2.435083 3.503485 2.739650 1.484618 3.717928 5.692971 2.533970 3.003550 0.000000 1.332523 3.457042 1.211961 4.679355 2.482361 3.758239 4.612679 1.535272 2.599775 3.242192 0.000000 4.733234 3.999240 3.703434 1.223028 1.358079 1.432635 3.605962 2.492836 3.502351 2.414154 3.554550 0.000000 4.225586 5.634326 4.955674 4.109687 2.995912 4.037479 5.713331 2.544388 1.529031 3.487604 3.939645 3.504434 0.000000 3.900152 1.371153 3.105162 4.058214 2.482866 4.728941 6.409020 3.056997 3.549465 1.484857 3.055675 3.608415 4.475761 0.000000 1.463003 4.996169 2.726190 7.078469 4.865052 5.966684 6.245739 3.747243 4.209067 5.397245 2.399845 5.943648 5.680926 4.762750 0.000000 2.465044 4.683362 3.282604 7.634799 5.408039 6.898831 7.414480 4.534889 4.874297 5.548424 3.173979 6.616102 6.403074 4.554064 1.519500 0.000000 3.831232 2.233476 3.648939 5.323120 3.557738 5.865148 7.443607 3.684298 3.776294 2.614286 3.427602 4.811758 4.876071 1.361159 4.509502 3.967038 0.000000 2.976227 5.109262 4.281688 8.015736 5.760770 7.554089 8.369072 4.866687 4.732296 5.647109 3.843780 7.076709 6.202700 4.650154 2.560926 1.540629 3.703454 0.000000 5.997677 6.305237 5.173284 2.880753 3.599063 1.388557 2.258749 4.006935 4.923006 4.868956 5.013989 2.488160 4.554366 6.018433 7.122182 8.161230 7.150784 8.786844 0.000000 4.555526 5.100761 3.335174 3.484344 3.045303 1.378907 1.309897 3.161351 4.544403 4.435237 3.504774 2.534801 4.893087 5.101505 5.398022 6.432138 6.154143 7.327677 2.222187 0.000000 4.348019 2.235475 3.860475 6.262530 4.552532 6.689018 8.031617 4.675008 5.003635 3.717282 4.002719 5.741218 6.216212 2.243071 4.590025 3.684256 1.434681 3.624266 8.042362 6.753093 0.000000 4.653842 1.366005 3.469778 5.757810 4.303526 6.180988 7.416022 4.692986 5.395425 3.591960 3.982188 5.296075 6.544155 2.203269 4.874570 4.168228 2.233368 4.549134 7.548494 6.152261 1.358152 0.000000 6.292912 7.025121 5.438914 4.105581 4.526091 2.190853 1.386825 4.678152 5.713683 5.904012 5.399230 3.570296 5.521693 6.883240 7.231822 8.400780 7.976348 9.196435 1.363187 2.152989 8.738781 8.179220 0.000000 3.617057 6.545376 5.374033 9.068080 6.788144 8.420881 9.083356 5.683977 5.312887 6.813064 4.772487 8.071516 6.691555 5.980062 3.094501 2.538973 5.041937 1.501982 9.548890 8.164397 5.096825 6.047623 9.881014 0.000000 3.829439 7.154389 5.891290 9.108615 6.877499 8.443991 9.168680 5.665806 4.988847 6.970624 5.057276 8.119592 6.194953 6.375826 3.688331 3.567624 5.491785 2.515423 9.451526 8.311102 5.855572 6.851866 9.823849 1.332617 0.000000 2.777124 4.699874 2.847118 3.726773 2.079648 2.365647 3.439655 1.091641 2.120464 3.420181 2.079773 2.550004 2.726265 4.079872 4.064629 5.123266 4.765306 5.593889 3.312135 2.531009 5.692967 5.612546 3.808859 6.252626 6.149116 0.000000 2.965464 4.279520 3.911456 4.739379 2.823966 4.789863 6.402729 2.176888 1.091922 2.762582 2.884344 4.000569 2.173773 3.023106 4.292886 4.613810 2.959396 4.220058 5.776908 5.313221 4.265357 4.857611 6.638841 4.914381 4.660992 3.039195 0.000000 2.422538 5.399850 3.967454 5.343318 3.415085 4.644656 5.782723 2.132601 1.090801 4.018321 2.760034 4.370825 2.156450 4.357230 3.776724 4.601183 4.378561 4.419874 5.457346 4.931305 5.478497 5.966156 6.055433 4.721704 4.246144 2.408820 1.748112 0.000000 5.230115 2.618541 4.173859 2.285127 2.080566 3.829161 5.867837 3.419979 3.992666 1.088132 4.129265 2.434482 4.231618 2.114842 6.334308 6.451936 3.346547 6.621594 4.875221 4.653799 4.261480 3.890706 5.975035 7.844224 8.044505 4.153661 3.806468 5.034563 0.000000 4.532652 3.318811 4.296205 3.192319 2.124197 4.290222 6.349889 2.841728 2.721215 1.091251 3.773795 2.988663 2.943660 2.110381 5.792394 5.928517 2.792337 5.758428 5.281820 5.153890 4.117354 4.299830 6.409462 6.797400 6.782327 3.729191 2.307328 3.775937 1.756870 0.000000 4.803748 6.412157 5.838875 5.072840 4.011561 5.115054 6.733032 3.491338 2.166069 4.280999 4.750698 4.564999 1.093230 5.157766 6.209339 6.855174 5.335516 6.428625 5.542057 5.960116 6.713438 7.215646 6.493867 6.745800 6.072325 3.708099 2.509414 2.485261 5.034969 3.540476 0.000000 4.501820 6.246356 5.171787 4.176648 3.319200 3.661762 5.095205 2.785473 2.175518 4.160052 4.196708 3.509308 1.094789 5.219552 5.926973 6.859864 5.742933 6.826327 3.919714 4.485335 7.015559 7.220752 4.776399 7.232276 6.703907 2.516574 3.083868 2.513258 4.813594 3.802848 1.768357 0.000000 4.852109 5.329783 5.165117 3.359359 2.722364 3.855697 5.810211 2.846227 2.191192 2.970512 4.314731 3.040080 1.093432 4.188351 6.308164 6.906681 4.769400 6.731750 4.355173 4.925139 6.139656 6.361390 5.507259 7.391785 7.001744 3.150688 2.552122 3.081514 3.507036 2.340929 1.764595 1.767191 0.000000 2.016465 6.028194 3.708079 7.826591 5.615000 6.586653 6.730094 4.338205 4.548495 6.212008 3.203853 6.662633 5.946148 5.675483 1.089570 2.173800 5.336034 2.827555 7.628959 6.016496 5.498982 5.905216 7.669078 2.788622 3.167096 4.513142 4.702916 3.872028 7.196982 6.484728 6.344318 6.118452 6.714235 0.000000 2.087477 5.076595 2.473505 7.056969 4.987591 5.744082 5.706387 3.993763 4.779420 5.676992 2.556533 5.904109 6.184458 5.088192 1.090528 2.172071 5.060270 3.510569 6.883329 4.954936 5.014977 5.013815 6.828182 4.092910 4.735946 4.140923 4.997956 4.435464 6.508089 6.234000 6.840301 6.302009 6.751223 1.779850 0.000000 3.383612 5.514149 4.062980 8.608513 6.414909 7.763376 8.059530 5.539289 5.924397 6.587321 4.113883 7.574944 7.449629 5.541805 2.117711 1.096349 4.939940 2.176322 9.010941 7.161794 4.445733 4.852088 9.135712 2.778924 3.960575 6.039842 5.696857 5.576704 7.452245 7.007885 7.890264 7.855955 7.981848 2.488900 2.467623 0.000000 2.760758 3.755978 2.797803 7.100496 4.977442 6.553835 7.186237 4.379957 4.928512 4.984637 2.997086 6.163067 6.433122 3.848799 2.145110 1.092459 3.364667 2.164527 7.884656 6.115207 2.854868 3.147131 8.184193 3.467255 4.481153 5.069049 4.605362 4.893119 5.783280 5.498601 6.988768 6.936493 6.774126 3.065271 2.474481 1.761473 0.000000 3.911141 3.272969 4.287124 5.734907 3.932627 6.276158 7.916971 3.840583 3.488085 3.019984 3.778408 5.219524 4.522306 2.176243 4.688193 4.181951 1.078654 3.543649 7.481393 6.662788 2.259444 3.280887 8.356627 4.683503 4.929571 4.917106 2.486478 4.007456 3.857793 2.803528 4.775536 5.485106 4.509636 5.342354 5.418313 5.183209 3.835443 0.000000 3.948455 5.203082 4.907025 8.554750 6.371417 8.294863 9.190618 5.660475 5.546194 6.041995 4.635925 7.703081 6.986458 4.864833 3.479717 2.148115 3.755316 1.096186 9.576140 8.094636 3.360396 4.395048 10.034412 2.131782 3.235940 6.474483 4.893114 5.357392 6.937821 6.160806 7.191278 7.693355 7.409203 3.827728 4.304090 2.505132 2.430222 3.644362 0.000000 2.647622 4.591384 4.007373 7.203270 4.976497 6.916305 7.967112 4.132220 3.822438 4.772196 3.379189 6.319314 5.248339 3.890973 2.810057 2.164979 2.926774 1.093216 8.127887 6.870503 3.230648 4.240021 8.666738 2.138490 2.644679 4.956101 3.194811 3.630298 5.779848 4.766482 5.446767 5.958327 5.732625 3.172279 3.799477 3.073569 2.503367 2.594225 1.759449 0.000000 6.652194 6.749375 5.953358 2.783079 3.948856 2.157096 3.319695 4.488841 5.155571 5.033228 5.691377 2.765532 4.481673 6.339311 7.878865 8.864633 7.473135 9.352060 1.076866 3.245755 8.476614 8.045194 2.239805 10.105308 9.920861 3.901672 5.965075 5.773273 4.940416 5.278183 5.376914 3.852954 4.122928 8.367901 7.741869 9.771861 8.584463 7.721256 10.121840 8.602989 0.000000 3.939682 4.415730 2.409507 3.881283 2.948109 2.151862 2.139388 2.961792 4.469719 4.214797 2.845100 2.852788 5.136212 4.573636 4.609324 5.552419 5.550541 6.560331 3.249430 1.078426 5.978185 5.333169 3.207429 7.472423 7.764948 2.584710 5.102432 4.815564 4.522744 5.046253 6.189766 4.907155 5.218438 5.333147 4.086668 6.233711 5.174340 6.150143 7.277536 6.199370 4.223630 0.000000 4.835420 3.275702 4.627558 7.330151 5.559895 7.693558 8.949492 5.531956 5.726755 4.742783 4.738326 6.784083 6.993705 3.289857 4.834288 3.651818 2.259398 3.381972 9.050111 7.693422 1.078729 2.178426 9.707130 4.794708 5.673892 6.538179 4.924021 6.067350 5.311751 5.039114 7.388714 7.821230 6.997074 5.648655 5.335881 4.239338 2.937955 2.747238 2.809509 3.210310 9.500641 6.874396 0.000000 5.358282 2.078729 3.932278 6.374870 5.086993 6.721894 7.753752 5.513363 6.355201 4.488886 4.672291 5.946205 7.514257 3.198584 5.367231 4.605625 3.303990 5.183566 8.082407 6.548108 2.242590 1.078125 8.608473 6.673949 7.597572 6.344958 5.884721 6.890346 4.644924 5.282461 8.231698 8.127979 7.322700 6.421419 5.336173 5.095635 3.521138 4.335926 4.940948 5.053572 8.642159 5.662170 2.743672 0.000000 7.216532 8.099504 6.455630 5.014739 5.576432 3.246960 2.158008 5.676306 6.619730 6.945646 6.399622 4.588704 6.312752 7.955743 8.117591 9.348954 9.041352 10.156324 2.198062 3.176520 9.813276 9.251537 1.079085 10.767698 10.657378 4.750262 7.586128 6.891735 6.991235 7.404267 7.218012 5.465562 6.326014 8.477684 7.684350 10.048350 9.178744 9.394194 11.024436 9.643856 2.760481 4.194413 10.775482 9.661348 0.000000 4.397888 7.265061 6.015378 9.992587 7.704678 9.250296 9.744174 6.600002 6.338726 7.757601 5.554125 8.970518 7.735348 6.841858 3.563277 2.901914 5.896916 2.207573 10.387618 8.875431 5.745526 6.637746 10.627334 1.090153 2.092452 7.115613 5.977491 5.717520 8.765115 7.809306 7.807567 8.229105 8.446300 3.158996 4.408962 2.708858 3.863981 5.625256 2.525456 3.089979 11.001775 8.125076 5.315553 7.133175 11.493764 0.000000 4.710542 8.231004 6.835426 10.042103 7.832419 9.277017 9.883451 6.559021 5.823249 7.989945 5.988300 9.034058 6.922555 7.447664 4.481279 4.460630 6.571196 3.504994 10.212489 9.112805 6.925630 7.922669 10.522378 2.115938 1.085800 6.939429 5.576712 4.979217 9.070578 7.764281 6.705407 7.353350 7.797121 3.765220 5.463866 4.684216 5.440690 5.976576 4.142197 3.726930 10.677576 8.604381 6.698149 8.644431 11.297833 2.434573 0.000000 3.513643 6.750453 5.613341 8.337974 6.173987 7.790422 8.695134 4.984057 4.105309 6.245917 4.639730 7.397297 5.215065 5.816740 3.798774 3.845545 5.001703 2.777112 8.752266 7.810073 5.616320 6.619399 9.227898 2.113864 1.087330 5.496170 3.756923 3.387001 7.326509 5.946211 5.024206 5.775344 6.023167 3.417966 4.870057 4.483810 4.615138 4.328549 3.565286 2.454378 9.137240 7.361534 5.587688 7.470355 10.065758 3.072386 1.851427 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3398888 0.1537645 0.1360205 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= 1.14D-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= 711 711 711 711 711 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1165.28967484014 -1165.28967484 1 1.160429133564e+03 -7.411898823379e+03 2.738404437543e+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 4.9755 249.19 0.0473 0.000 92 93 0.69559 -1165.10683026 2 Singlet-A 5.1973 238.56 0.0412 0.000 91 93 0.68992 3 Singlet-A 5.3018 233.85 0.0766 0.000 92 94 0.65982 92 95 0.19367 92 96 0.12517 4 Singlet-A 5.6234 220.48 0.0059 0.000 83 93 0.14048 87 93 0.15948 88 93 0.58501 89 93 -0.25493 5 Singlet-A 5.6661 218.82 0.0032 0.000 91 94 0.67779 91 95 0.11621 6 Singlet-A 5.7786 214.56 0.1425 0.000 89 93 -0.16143 92 94 -0.14328 92 95 0.58190 92 96 -0.20258 92 97 0.21946 7 Singlet-A 5.8031 213.65 0.0416 0.000 85 94 0.18155 86 94 0.26338 86 95 0.12679 88 93 0.11872 89 93 0.26983 89 94 0.29938 92 95 -0.10793 92 96 -0.25732 92 97 0.18999 8 Singlet-A 5.8184 213.09 0.1267 0.000 85 94 0.14974 86 94 0.20442 86 95 0.10351 89 94 0.21038 92 94 -0.13731 92 95 0.18629 92 96 0.43049 92 97 -0.22814 92 101 -0.11409 9 Singlet-A 5.9241 209.29 0.0017 0.000 90 93 0.69617 10 Singlet-A 5.9438 208.60 0.0015 0.000 92 95 -0.11117 92 96 0.39241 92 97 0.54412 PT65432.500S Wed Jan 12 13:36:39 2022 GINC-DEPAZ04 PAULAPLA 12-Jan-2022 0 Electronic spectrum pefurazoate CONF768 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1165.2896748 RMSD=3.166e-09 PG=C01 [X(C18H23N3O4)] 0 0.9027606727 -1.7359160917 0.7117246246 0 -2.4868616114 -0.0423557008 -1.5840104233 0 0.3675463791 -0.8919511413 -1.3069542938 0 -0.4350536068 3.7694986482 -0.8004069754 0 -0.2612420401 1.5903433458 -0.117203503 0 1.5916217874 2.7421373145 -1.0488411276 0 3.4626410355 2.2234664954 -2.1248155447 0 0.5845866978 0.61086083 0.589079182 0 0.306034061 0.5732489796 2.1031154066 0 -1.7270549023 1.5321633554 0.1110454344 0 0.563258641 -0.7510906226 -0.1192235174 0 0.2183338023 2.7480231299 -0.6408099522 0 0.507998742 1.9405709003 2.7570085641 0 -2.3299314241 0.2235886445 -0.2480807062 0 1.0780443031 -3.0786366601 0.1578697809 0 -0.2471179766 -3.814948839 0.0545758037 0 -2.8099167725 -0.8176601033 0.4855191525 0 -1.0013864857 -3.9192187976 1.393883433 0 2.443076406 3.8298540209 -0.9074599328 0 2.2615238498 1.8069479356 -1.8091274307 0 -3.2867104565 -1.7950952807 -0.4502142117 0 -3.0598206838 -1.2782302116 -1.685507195 0 3.5899283523 3.4824464933 -1.5573190523 0 -0.2504809637 -4.7000214994 2.4342857137 0 0.2305285791 -4.1945804846 3.5696394193 0 1.6206779238 0.9367436718 0.479554919 0 -0.698629141 0.1919553073 2.2969187386 0 0.9990243107 -0.1478415869 2.5385921658 0 -2.1734401696 2.3181584063 -0.4947454172 0 -1.9544687871 1.7547568187 1.1548668518 0 0.3536823731 1.8706039473 3.8370279628 0 1.5246223601 2.3093727988 2.5866405222 0 -0.1873606422 2.6912273752 2.3715434053 0 1.7529308459 -3.5578408818 0.8664283668 0 1.5685902061 -2.9970417482 -0.8126751549 0 -0.0277331728 -4.8166726084 -0.3332387893 0 -0.8817441036 -3.3159337066 -0.6814264831 0 -2.8178682895 -0.8812119183 1.5622698107 0 -1.9646060195 -4.4058639064 1.2015076754 0 -1.2203332414 -2.91498869 1.7663164456 0 2.1473450972 4.7099989119 -0.3619977585 0 1.8017872008 0.8751978139 -2.0980677401 0 -3.7297267271 -2.7535548703 -0.2294230525 0 -3.2387733221 -1.6360751308 -2.6866451895 0 4.4982867078 4.0570209047 -1.6531023148 0 -0.0803890701 -5.7528152151 2.2081732636 0 0.7759667357 -4.8067155228 4.2815034042 0 0.0937405418 -3.1468616368 3.8262716766 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/CONF768/o #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-O 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point pefurazoate CONF768 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 2347.8332992578 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 -0.0604238612 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 4.430360 0.000000 2.252509 2.991023 0.000000 5.863948 4.399339 4.757086 0.000000 3.620225 3.125798 2.823591 2.290348 0.000000 4.860770 4.967276 3.843382 2.285739 2.372274 0.000000 5.502332 6.389288 4.467028 4.397306 4.277693 2.219787 0.000000 2.371421 3.818744 2.429093 3.598240 1.474330 2.870408 4.271875 0.000000 2.761212 4.666276 3.712031 4.381286 2.507209 4.036291 5.528362 1.539906 0.000000 4.237581 2.435083 3.503485 2.739650 1.484618 3.717928 5.692971 2.533970 3.003550 0.000000 1.332523 3.457042 1.211961 4.679355 2.482361 3.758239 4.612679 1.535272 2.599775 3.242192 0.000000 4.733234 3.999240 3.703434 1.223028 1.358079 1.432635 3.605962 2.492836 3.502351 2.414154 3.554550 0.000000 4.225586 5.634326 4.955674 4.109687 2.995912 4.037479 5.713331 2.544388 1.529031 3.487604 3.939645 3.504434 0.000000 3.900152 1.371153 3.105162 4.058214 2.482866 4.728941 6.409020 3.056997 3.549465 1.484857 3.055675 3.608415 4.475761 0.000000 1.463003 4.996169 2.726190 7.078469 4.865052 5.966684 6.245739 3.747243 4.209067 5.397245 2.399845 5.943648 5.680926 4.762750 0.000000 2.465044 4.683362 3.282604 7.634799 5.408039 6.898831 7.414480 4.534889 4.874297 5.548424 3.173979 6.616102 6.403074 4.554064 1.519500 0.000000 3.831232 2.233476 3.648939 5.323120 3.557738 5.865148 7.443607 3.684298 3.776294 2.614286 3.427602 4.811758 4.876071 1.361159 4.509502 3.967038 0.000000 2.976227 5.109262 4.281688 8.015736 5.760770 7.554089 8.369072 4.866687 4.732296 5.647109 3.843780 7.076709 6.202700 4.650154 2.560926 1.540629 3.703454 0.000000 5.997677 6.305237 5.173284 2.880753 3.599063 1.388557 2.258749 4.006935 4.923006 4.868956 5.013989 2.488160 4.554366 6.018433 7.122182 8.161230 7.150784 8.786844 0.000000 4.555526 5.100761 3.335174 3.484344 3.045303 1.378907 1.309897 3.161351 4.544403 4.435237 3.504774 2.534801 4.893087 5.101505 5.398022 6.432138 6.154143 7.327677 2.222187 0.000000 4.348019 2.235475 3.860475 6.262530 4.552532 6.689018 8.031617 4.675008 5.003635 3.717282 4.002719 5.741218 6.216212 2.243071 4.590025 3.684256 1.434681 3.624266 8.042362 6.753093 0.000000 4.653842 1.366005 3.469778 5.757810 4.303526 6.180988 7.416022 4.692986 5.395425 3.591960 3.982188 5.296075 6.544155 2.203269 4.874570 4.168228 2.233368 4.549134 7.548494 6.152261 1.358152 0.000000 6.292912 7.025121 5.438914 4.105581 4.526091 2.190853 1.386825 4.678152 5.713683 5.904012 5.399230 3.570296 5.521693 6.883240 7.231822 8.400780 7.976348 9.196435 1.363187 2.152989 8.738781 8.179220 0.000000 3.617057 6.545376 5.374033 9.068080 6.788144 8.420881 9.083356 5.683977 5.312887 6.813064 4.772487 8.071516 6.691555 5.980062 3.094501 2.538973 5.041937 1.501982 9.548890 8.164397 5.096825 6.047623 9.881014 0.000000 3.829439 7.154389 5.891290 9.108615 6.877499 8.443991 9.168680 5.665806 4.988847 6.970624 5.057276 8.119592 6.194953 6.375826 3.688331 3.567624 5.491785 2.515423 9.451526 8.311102 5.855572 6.851866 9.823849 1.332617 0.000000 2.777124 4.699874 2.847118 3.726773 2.079648 2.365647 3.439655 1.091641 2.120464 3.420181 2.079773 2.550004 2.726265 4.079872 4.064629 5.123266 4.765306 5.593889 3.312135 2.531009 5.692967 5.612546 3.808859 6.252626 6.149116 0.000000 2.965464 4.279520 3.911456 4.739379 2.823966 4.789863 6.402729 2.176888 1.091922 2.762582 2.884344 4.000569 2.173773 3.023106 4.292886 4.613810 2.959396 4.220058 5.776908 5.313221 4.265357 4.857611 6.638841 4.914381 4.660992 3.039195 0.000000 2.422538 5.399850 3.967454 5.343318 3.415085 4.644656 5.782723 2.132601 1.090801 4.018321 2.760034 4.370825 2.156450 4.357230 3.776724 4.601183 4.378561 4.419874 5.457346 4.931305 5.478497 5.966156 6.055433 4.721704 4.246144 2.408820 1.748112 0.000000 5.230115 2.618541 4.173859 2.285127 2.080566 3.829161 5.867837 3.419979 3.992666 1.088132 4.129265 2.434482 4.231618 2.114842 6.334308 6.451936 3.346547 6.621594 4.875221 4.653799 4.261480 3.890706 5.975035 7.844224 8.044505 4.153661 3.806468 5.034563 0.000000 4.532652 3.318811 4.296205 3.192319 2.124197 4.290222 6.349889 2.841728 2.721215 1.091251 3.773795 2.988663 2.943660 2.110381 5.792394 5.928517 2.792337 5.758428 5.281820 5.153890 4.117354 4.299830 6.409462 6.797400 6.782327 3.729191 2.307328 3.775937 1.756870 0.000000 4.803748 6.412157 5.838875 5.072840 4.011561 5.115054 6.733032 3.491338 2.166069 4.280999 4.750698 4.564999 1.093230 5.157766 6.209339 6.855174 5.335516 6.428625 5.542057 5.960116 6.713438 7.215646 6.493867 6.745800 6.072325 3.708099 2.509414 2.485261 5.034969 3.540476 0.000000 4.501820 6.246356 5.171787 4.176648 3.319200 3.661762 5.095205 2.785473 2.175518 4.160052 4.196708 3.509308 1.094789 5.219552 5.926973 6.859864 5.742933 6.826327 3.919714 4.485335 7.015559 7.220752 4.776399 7.232276 6.703907 2.516574 3.083868 2.513258 4.813594 3.802848 1.768357 0.000000 4.852109 5.329783 5.165117 3.359359 2.722364 3.855697 5.810211 2.846227 2.191192 2.970512 4.314731 3.040080 1.093432 4.188351 6.308164 6.906681 4.769400 6.731750 4.355173 4.925139 6.139656 6.361390 5.507259 7.391785 7.001744 3.150688 2.552122 3.081514 3.507036 2.340929 1.764595 1.767191 0.000000 2.016465 6.028194 3.708079 7.826591 5.615000 6.586653 6.730094 4.338205 4.548495 6.212008 3.203853 6.662633 5.946148 5.675483 1.089570 2.173800 5.336034 2.827555 7.628959 6.016496 5.498982 5.905216 7.669078 2.788622 3.167096 4.513142 4.702916 3.872028 7.196982 6.484728 6.344318 6.118452 6.714235 0.000000 2.087477 5.076595 2.473505 7.056969 4.987591 5.744082 5.706387 3.993763 4.779420 5.676992 2.556533 5.904109 6.184458 5.088192 1.090528 2.172071 5.060270 3.510569 6.883329 4.954936 5.014977 5.013815 6.828182 4.092910 4.735946 4.140923 4.997956 4.435464 6.508089 6.234000 6.840301 6.302009 6.751223 1.779850 0.000000 3.383612 5.514149 4.062980 8.608513 6.414909 7.763376 8.059530 5.539289 5.924397 6.587321 4.113883 7.574944 7.449629 5.541805 2.117711 1.096349 4.939940 2.176322 9.010941 7.161794 4.445733 4.852088 9.135712 2.778924 3.960575 6.039842 5.696857 5.576704 7.452245 7.007885 7.890264 7.855955 7.981848 2.488900 2.467623 0.000000 2.760758 3.755978 2.797803 7.100496 4.977442 6.553835 7.186237 4.379957 4.928512 4.984637 2.997086 6.163067 6.433122 3.848799 2.145110 1.092459 3.364667 2.164527 7.884656 6.115207 2.854868 3.147131 8.184193 3.467255 4.481153 5.069049 4.605362 4.893119 5.783280 5.498601 6.988768 6.936493 6.774126 3.065271 2.474481 1.761473 0.000000 3.911141 3.272969 4.287124 5.734907 3.932627 6.276158 7.916971 3.840583 3.488085 3.019984 3.778408 5.219524 4.522306 2.176243 4.688193 4.181951 1.078654 3.543649 7.481393 6.662788 2.259444 3.280887 8.356627 4.683503 4.929571 4.917106 2.486478 4.007456 3.857793 2.803528 4.775536 5.485106 4.509636 5.342354 5.418313 5.183209 3.835443 0.000000 3.948455 5.203082 4.907025 8.554750 6.371417 8.294863 9.190618 5.660475 5.546194 6.041995 4.635925 7.703081 6.986458 4.864833 3.479717 2.148115 3.755316 1.096186 9.576140 8.094636 3.360396 4.395048 10.034412 2.131782 3.235940 6.474483 4.893114 5.357392 6.937821 6.160806 7.191278 7.693355 7.409203 3.827728 4.304090 2.505132 2.430222 3.644362 0.000000 2.647622 4.591384 4.007373 7.203270 4.976497 6.916305 7.967112 4.132220 3.822438 4.772196 3.379189 6.319314 5.248339 3.890973 2.810057 2.164979 2.926774 1.093216 8.127887 6.870503 3.230648 4.240021 8.666738 2.138490 2.644679 4.956101 3.194811 3.630298 5.779848 4.766482 5.446767 5.958327 5.732625 3.172279 3.799477 3.073569 2.503367 2.594225 1.759449 0.000000 6.652194 6.749375 5.953358 2.783079 3.948856 2.157096 3.319695 4.488841 5.155571 5.033228 5.691377 2.765532 4.481673 6.339311 7.878865 8.864633 7.473135 9.352060 1.076866 3.245755 8.476614 8.045194 2.239805 10.105308 9.920861 3.901672 5.965075 5.773273 4.940416 5.278183 5.376914 3.852954 4.122928 8.367901 7.741869 9.771861 8.584463 7.721256 10.121840 8.602989 0.000000 3.939682 4.415730 2.409507 3.881283 2.948109 2.151862 2.139388 2.961792 4.469719 4.214797 2.845100 2.852788 5.136212 4.573636 4.609324 5.552419 5.550541 6.560331 3.249430 1.078426 5.978185 5.333169 3.207429 7.472423 7.764948 2.584710 5.102432 4.815564 4.522744 5.046253 6.189766 4.907155 5.218438 5.333147 4.086668 6.233711 5.174340 6.150143 7.277536 6.199370 4.223630 0.000000 4.835420 3.275702 4.627558 7.330151 5.559895 7.693558 8.949492 5.531956 5.726755 4.742783 4.738326 6.784083 6.993705 3.289857 4.834288 3.651818 2.259398 3.381972 9.050111 7.693422 1.078729 2.178426 9.707130 4.794708 5.673892 6.538179 4.924021 6.067350 5.311751 5.039114 7.388714 7.821230 6.997074 5.648655 5.335881 4.239338 2.937955 2.747238 2.809509 3.210310 9.500641 6.874396 0.000000 5.358282 2.078729 3.932278 6.374870 5.086993 6.721894 7.753752 5.513363 6.355201 4.488886 4.672291 5.946205 7.514257 3.198584 5.367231 4.605625 3.303990 5.183566 8.082407 6.548108 2.242590 1.078125 8.608473 6.673949 7.597572 6.344958 5.884721 6.890346 4.644924 5.282461 8.231698 8.127979 7.322700 6.421419 5.336173 5.095635 3.521138 4.335926 4.940948 5.053572 8.642159 5.662170 2.743672 0.000000 7.216532 8.099504 6.455630 5.014739 5.576432 3.246960 2.158008 5.676306 6.619730 6.945646 6.399622 4.588704 6.312752 7.955743 8.117591 9.348954 9.041352 10.156324 2.198062 3.176520 9.813276 9.251537 1.079085 10.767698 10.657378 4.750262 7.586128 6.891735 6.991235 7.404267 7.218012 5.465562 6.326014 8.477684 7.684350 10.048350 9.178744 9.394194 11.024436 9.643856 2.760481 4.194413 10.775482 9.661348 0.000000 4.397888 7.265061 6.015378 9.992587 7.704678 9.250296 9.744174 6.600002 6.338726 7.757601 5.554125 8.970518 7.735348 6.841858 3.563277 2.901914 5.896916 2.207573 10.387618 8.875431 5.745526 6.637746 10.627334 1.090153 2.092452 7.115613 5.977491 5.717520 8.765115 7.809306 7.807567 8.229105 8.446300 3.158996 4.408962 2.708858 3.863981 5.625256 2.525456 3.089979 11.001775 8.125076 5.315553 7.133175 11.493764 0.000000 4.710542 8.231004 6.835426 10.042103 7.832419 9.277017 9.883451 6.559021 5.823249 7.989945 5.988300 9.034058 6.922555 7.447664 4.481279 4.460630 6.571196 3.504994 10.212489 9.112805 6.925630 7.922669 10.522378 2.115938 1.085800 6.939429 5.576712 4.979217 9.070578 7.764281 6.705407 7.353350 7.797121 3.765220 5.463866 4.684216 5.440690 5.976576 4.142197 3.726930 10.677576 8.604381 6.698149 8.644431 11.297833 2.434573 0.000000 3.513643 6.750453 5.613341 8.337974 6.173987 7.790422 8.695134 4.984057 4.105309 6.245917 4.639730 7.397297 5.215065 5.816740 3.798774 3.845545 5.001703 2.777112 8.752266 7.810073 5.616320 6.619399 9.227898 2.113864 1.087330 5.496170 3.756923 3.387001 7.326509 5.946211 5.024206 5.775344 6.023167 3.417966 4.870057 4.483810 4.615138 4.328549 3.565286 2.454378 9.137240 7.361534 5.587688 7.470355 10.065758 3.072386 1.851427 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3398888 0.1537645 0.1360205 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= 1.40D-06 NBF= 1182 NBsUse= 1181 1.00D-06 EigRej= 5.93D-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= 1309 1309 1309 1309 1309 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1165.29596634947 -1165.36867349422 -0.072707144749 -1165.36869442923 -0.000020935006 -1165.36899471415 -0.000300284927 -1165.36903833893 -0.000043624781 -1165.36904378458 -0.000005445646 -1165.36904410299 -0.000000318406 -1165.36904413921 -0.000000036228 -1165.36904414224 -0.000000003028 -1165.36904414212 0.000000000121 -1165.36904414241 -0.000000000288 -1165.36904414 11 1.160082422600e+03 -7.411993871581e+03 2.738766827407e+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. PT55735.400S Wed Jan 12 14:09:55 2022 GINC-DEPAZ04 PAULAPLA 12-Jan-2022 0 Single Point pefurazoate CONF768 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1165.3690441 RMSD=3.585e-09 Dipole=-0.9444365,-2.1266749,2.5601783 Quadrupole=-2.2637004,5.3644382,-3.1007378,3.6433691,7.3883997,11.0210536 PG=C01 [X(C18H23N3O4)] 0 0.9027606727 -1.7359160917 0.7117246246 0 -2.4868616114 -0.0423557008 -1.5840104233 0 0.3675463791 -0.8919511413 -1.3069542938 0 -0.4350536068 3.7694986482 -0.8004069754 0 -0.2612420401 1.5903433458 -0.117203503 0 1.5916217874 2.7421373145 -1.0488411276 0 3.4626410355 2.2234664954 -2.1248155447 0 0.5845866978 0.61086083 0.589079182 0 0.306034061 0.5732489796 2.1031154066 0 -1.7270549023 1.5321633554 0.1110454344 0 0.563258641 -0.7510906226 -0.1192235174 0 0.2183338023 2.7480231299 -0.6408099522 0 0.507998742 1.9405709003 2.7570085641 0 -2.3299314241 0.2235886445 -0.2480807062 0 1.0780443031 -3.0786366601 0.1578697809 0 -0.2471179766 -3.814948839 0.0545758037 0 -2.8099167725 -0.8176601033 0.4855191525 0 -1.0013864857 -3.9192187976 1.393883433 0 2.443076406 3.8298540209 -0.9074599328 0 2.2615238498 1.8069479356 -1.8091274307 0 -3.2867104565 -1.7950952807 -0.4502142117 0 -3.0598206838 -1.2782302116 -1.685507195 0 3.5899283523 3.4824464933 -1.5573190523 0 -0.2504809637 -4.7000214994 2.4342857137 0 0.2305285791 -4.1945804846 3.5696394193 0 1.6206779238 0.9367436718 0.479554919 0 -0.698629141 0.1919553073 2.2969187386 0 0.9990243107 -0.1478415869 2.5385921658 0 -2.1734401696 2.3181584063 -0.4947454172 0 -1.9544687871 1.7547568187 1.1548668518 0 0.3536823731 1.8706039473 3.8370279628 0 1.5246223601 2.3093727988 2.5866405222 0 -0.1873606422 2.6912273752 2.3715434053 0 1.7529308459 -3.5578408818 0.8664283668 0 1.5685902061 -2.9970417482 -0.8126751549 0 -0.0277331728 -4.8166726084 -0.3332387893 0 -0.8817441036 -3.3159337066 -0.6814264831 0 -2.8178682895 -0.8812119183 1.5622698107 0 -1.9646060195 -4.4058639064 1.2015076754 0 -1.2203332414 -2.91498869 1.7663164456 0 2.1473450972 4.7099989119 -0.3619977585 0 1.8017872008 0.8751978139 -2.0980677401 0 -3.7297267271 -2.7535548703 -0.2294230525 0 -3.2387733221 -1.6360751308 -2.6866451895 0 4.4982867078 4.0570209047 -1.6531023148 0 -0.0803890701 -5.7528152151 2.2081732636 0 0.7759667357 -4.8067155228 4.2815034042 0 0.0937405418 -3.1468616368 3.8262716766