Gaussian 16 GINC-CIBELES2-329 PAULAPLA Optimization pefurazoate CONF452 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-3048819/Gau-7548.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-3048819/" chk=/home/paulapla/almacen/ADAMA/censo_results/pefurazoate/octanol/CONF452/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 CONF452 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 1.3202 1.4337 1.3545 1.3456 1.2028 1.2093 1.4656 1.4643 1.3581 1.4138 1.3783 1.3628 1.2974 1.3717 1.5223 1.5307 1.0925 1.5199 1.0907 1.0909 1.4902 1.0877 1.0901 1.0915 1.0911 1.0902 1.3566 1.5125 1.0923 1.093 1.5206 1.0937 1.0938 1.426 1.0777 1.4964 1.0961 1.0958 1.3574 1.0767 1.0786 1.3534 1.078 1.0782 1.0785 1.3279 1.0862 1.0827 1.0834 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 11 14 8 8 10 12 12 19 20 5 5 5 9 9 11 8 8 8 13 13 27 5 5 5 14 14 29 1 1 3 4 4 5 9 9 9 31 31 32 2 2 10 1 1 1 16 16 34 15 15 15 18 18 36 14 14 21 16 16 16 24 24 39 6 6 23 6 6 7 17 17 22 2 2 21 7 7 19 18 18 25 24 24 47 1 2 5 5 5 6 6 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 15 22 10 12 12 19 20 20 23 9 11 26 11 26 26 13 27 28 27 28 28 14 29 30 29 30 30 3 8 8 5 6 6 31 32 33 32 33 33 10 17 17 16 34 35 34 35 35 18 36 37 36 37 37 21 38 38 24 39 40 39 40 40 23 41 41 7 42 42 22 43 43 21 44 44 19 45 45 25 46 46 47 48 48 118.8629 107.8737 116.5753 121.3153 115.7281 128.7125 124.2096 106.8495 105.7994 113.3403 110.133 108.5863 112.6304 106.7077 104.9603 112.7347 111.4666 107.0284 110.5319 109.0684 105.6757 114.4883 107.991 108.2286 110.0927 109.694 105.9806 124.5665 110.284 125.0862 125.0854 119.1299 115.7339 111.4527 112.7809 110.2337 107.7346 107.1972 107.1865 117.2695 109.4724 133.2358 107.4587 109.5615 109.3973 111.0289 111.2795 108.0994 110.9333 109.5504 109.2275 109.7263 110.0387 107.289 106.4542 126.1014 127.4429 115.2641 109.9469 109.8884 108.0975 108.2301 104.8845 105.1994 122.9169 131.8064 111.6001 122.1495 126.2378 105.9724 127.4648 126.5628 110.2246 116.781 132.9925 110.5391 121.857 127.6011 126.8141 114.7203 118.4655 120.8682 123.0879 116.0438 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 15 15 11 11 11 22 22 14 14 10 10 10 12 12 12 8 8 8 12 12 12 8 8 10 10 19 19 20 20 12 12 20 20 12 12 19 19 23 23 20 20 5 5 5 11 11 11 26 26 26 5 5 9 9 26 26 8 8 8 27 27 27 28 28 28 5 5 29 29 30 30 2 2 10 10 1 1 1 34 34 34 35 35 35 15 15 15 36 36 36 37 37 37 14 14 38 38 16 16 39 39 40 40 6 6 41 41 17 17 43 43 18 18 46 46 1 1 1 1 1 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 19 19 19 19 21 21 21 21 24 24 24 24 11 11 15 15 15 14 14 22 22 8 8 8 8 8 8 10 10 10 10 10 10 12 12 12 12 12 12 12 12 19 19 19 19 20 20 20 20 20 20 23 23 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 17 17 17 17 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 21 21 21 21 24 24 24 24 24 24 23 23 23 23 22 22 22 22 25 25 25 25 3 8 16 34 35 10 17 21 44 9 11 26 9 11 26 14 29 30 14 29 30 4 6 4 6 4 5 4 5 23 41 23 41 7 42 7 42 6 42 19 45 13 27 28 13 27 28 13 27 28 1 3 1 3 1 3 31 32 33 31 32 33 31 32 33 2 17 2 17 2 17 21 38 21 38 18 36 37 18 36 37 18 36 37 24 39 40 24 39 40 24 39 40 22 43 22 43 25 46 25 46 25 46 7 45 7 45 2 44 2 44 47 48 47 48 5.8196 -176.9533 170.1641 49.4362 -68.9001 -177.9666 0.5405 -0.4677 179.966 -51.4748 75.7211 -169.863 157.7775 -75.0266 39.3892 -63.649 173.3387 59.0264 88.7438 -34.2686 -148.5808 143.6804 -38.9471 -7.2992 170.0733 135.7924 -41.7463 -37.976 144.4854 -175.1157 2.0295 -0.4976 176.6476 175.9876 -5.2308 1.0649 179.8465 -1.1516 -179.8727 0.8195 -178.6183 -58.4308 66.5565 -178.351 175.6932 -59.3196 55.7729 61.0388 -173.9739 -58.8814 49.6727 -133.1178 177.2625 -5.5279 -67.029 110.1806 -59.3499 61.9826 -178.258 175.155 -63.5125 56.2469 59.387 -179.2805 -59.5211 103.685 -74.3829 -134.444 47.4881 -18.1933 163.7388 -0.4018 -179.977 177.7766 -1.7985 -178.1069 60.6058 -56.6432 -58.3092 -179.5964 63.1546 62.1494 -59.1379 -176.3869 178.9428 56.4844 -58.4695 -59.8734 177.6682 62.7143 57.9564 -64.502 -179.4559 0.1145 -179.9293 179.6822 -0.3617 -0.7842 179.3516 122.6579 -57.2063 -124.2532 55.8826 -0.1821 179.2152 -176.9668 2.4305 0.2163 179.687 -179.7404 -0.2696 -179.8071 0.0365 0.0526 179.8962 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2383.0733599231 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= 1.07D-06 NBF= 688 NBsUse= 688 1.00D-06 EigRej= -1.00D+00 NBFU= 688 Berny optimization. local minimum Step number 28 out of a maximum of 258 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00194 0.00372 0.00439 0.00513 0.00526 0.00613 0.00775 0.00811 0.00989 0.01286 0.01619 0.01659 0.01745 0.01829 0.02082 0.02212 0.02296 0.02316 0.02388 0.02458 0.02572 0.02597 0.02638 0.03032 0.03043 0.03053 0.03226 0.03531 0.03833 0.03871 0.03963 0.04496 0.04901 0.04990 0.05014 0.05353 0.05456 0.05511 0.05560 0.05598 0.05715 0.05960 0.06162 0.06489 0.07208 0.08161 0.08206 0.08416 0.09976 0.10431 0.11344 0.12072 0.12434 0.13212 0.13581 0.13644 0.15030 0.15872 0.15982 0.15996 0.15999 0.16000 0.16003 0.16009 0.16018 0.16039 0.16075 0.16230 0.20122 0.21046 0.21478 0.21898 0.21997 0.22055 0.22230 0.22398 0.22730 0.23143 0.23527 0.23852 0.24042 0.24329 0.25011 0.25287 0.25955 0.27208 0.29912 0.30359 0.30611 0.30836 0.31538 0.32295 0.32968 0.33208 0.34084 0.34160 0.34246 0.34378 0.34399 0.34511 0.34548 0.34654 0.34664 0.34770 0.34796 0.34831 0.34897 0.35152 0.35208 0.35432 0.35619 0.35768 0.36158 0.36194 0.36213 0.36245 0.36276 0.36500 0.36844 0.39492 0.40259 0.42859 0.43043 0.44849 0.46954 0.47024 0.47388 0.50512 0.52673 0.53373 0.54868 0.57645 0.60367 0.60649 0.62971 0.66281 1.00768 1.05805 -2.97864933e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 2.51144 2.75427 2.59910 2.58488 2.29172 2.30758 2.79590 2.80515 2.56779 2.70775 2.62833 2.59414 2.47700 2.61911 2.89452 2.90594 2.06067 2.88785 2.06527 2.06292 2.81396 2.05498 2.05741 2.06809 2.06634 2.06584 2.56907 2.86277 2.06307 2.06546 2.88856 2.06828 2.06639 2.71325 2.03835 2.84267 2.07653 2.07593 2.57828 2.03527 2.03822 2.56616 2.03939 2.03714 2.03938 2.51930 2.05855 2.05152 2.05131 2.06153 1.87163 2.06705 2.14219 2.01186 2.24794 2.16400 1.86599 1.84568 1.98114 1.95608 1.87965 1.96026 1.87105 1.80262 1.96673 1.92480 1.86087 1.93810 1.91721 1.85094 2.00075 1.87453 1.88258 1.90340 1.91757 1.88116 2.17449 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0.00018 0.00022 0.00025 0.00025 0.00028 0.00022 0.00029 0.00030 0.00015 0.00022 0.00024 -0.00017 -0.00019 -0.00011 -0.00013 0.00004 0.00006 0.00025 0.00027 0.00010 0.00016 -0.00008 -0.00002 -0.00009 -0.00014 0.00008 0.00003 -0.00004 0.00001 -0.00001 0.00005 -0.00025 -0.00030 -0.00030 -0.00024 -0.00029 -0.00029 -0.00027 -0.00032 -0.00032 -0.00022 -0.00021 -0.00024 -0.00023 -0.00024 -0.00023 0.00006 0.00006 0.00006 0.00011 0.00011 0.00011 0.00008 0.00008 0.00008 -0.00017 -0.00013 -0.00023 -0.00019 -0.00020 -0.00016 -0.00010 -0.00004 -0.00014 -0.00009 0.00021 0.00023 0.00021 0.00022 0.00025 0.00023 0.00018 0.00020 0.00019 0.00018 0.00016 0.00016 0.00016 0.00014 0.00014 0.00016 0.00014 0.00014 0.00017 0.00008 0.00011 0.00002 0.00013 0.00012 0.00015 0.00014 0.00015 0.00014 0.00006 -0.00001 -0.00001 -0.00007 -0.00018 -0.00005 -0.00009 0.00004 -0.00004 -0.00004 -0.00003 -0.00003 2.51145 2.75424 2.59911 2.58489 2.29170 2.30756 2.79591 2.80519 2.56780 2.70773 2.62832 2.59414 2.47698 2.61910 2.89451 2.90595 2.06066 2.88785 2.06527 2.06291 2.81394 2.05497 2.05740 2.06809 2.06634 2.06583 2.56906 2.86278 2.06307 2.06546 2.88856 2.06828 2.06640 2.71324 2.03835 2.84266 2.07652 2.07594 2.57828 2.03528 2.03821 2.56614 2.03939 2.03714 2.03938 2.51930 2.05855 2.05151 2.05131 2.06152 1.87161 2.06706 2.14216 2.01186 2.24795 2.16398 1.86598 1.84568 1.98112 1.95608 1.87965 1.96027 1.87103 1.80265 1.96668 1.92480 1.86089 1.93810 1.91727 1.85094 2.00072 1.87452 1.88257 1.90337 1.91766 1.88115 2.17446 1.94433 2.16214 2.17816 2.07378 2.03094 1.93819 1.95499 1.92458 1.88145 1.88144 1.88052 2.03310 1.91280 2.33656 1.86274 1.89014 1.88988 1.95437 1.96273 1.90132 1.94136 1.90525 1.89280 1.92446 1.92416 1.87425 1.86213 2.19434 2.22653 2.01583 1.91259 1.91709 1.88661 1.88899 1.83372 1.83811 2.12823 2.31633 1.94569 2.12070 2.21662 1.85615 2.22340 2.20362 1.92206 2.02485 2.33624 1.92907 2.12394 2.23012 2.21448 1.99991 2.06880 2.11039 2.14094 2.03186 0.05005 3.12181 2.99915 0.89206 -1.16717 -3.09945 0.00699 -0.00871 -3.14119 -0.88690 1.35680 -2.95531 2.64386 -1.39562 0.57545 -1.30941 2.85601 0.83266 1.47148 -0.64628 -2.66964 2.66806 -0.50088 -0.09565 3.01861 2.27199 -0.84398 -0.74459 2.42262 -3.04414 0.06704 -0.01082 3.10037 3.06026 -0.10043 0.02041 -3.14028 -0.02082 3.14116 0.01364 -3.11757 -1.00221 1.17435 -3.10686 3.03943 -1.06720 0.93478 1.07116 -3.03547 -1.03349 0.55132 -2.65953 2.80595 -0.40490 -1.46706 1.60528 -1.03089 1.07380 -3.11525 3.08304 -1.09546 0.99867 1.04113 -3.13737 -1.04323 1.40674 -1.68889 -2.77456 0.41299 -0.71626 2.47128 -0.00275 -3.12491 3.09519 -0.02697 -3.09856 1.05715 -0.97975 -1.03304 3.12267 1.08576 1.11472 -1.01275 -3.04966 3.12311 0.98791 -1.01814 -1.04380 3.10418 1.09813 1.02273 -1.11247 -3.11852 -0.00255 -3.13903 3.11914 -0.01734 -0.01695 3.12715 2.13205 -1.00705 -2.17372 0.97037 -0.00145 3.12896 -3.10792 0.02249 0.00697 3.13720 -3.13965 -0.00942 -3.13943 0.00148 -0.00043 3.14049 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000027 0.000004 0.001274 0.000277 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.436174e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 2 2 3 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 13 13 13 14 15 15 15 16 16 16 17 17 18 18 18 19 19 20 21 21 22 23 24 24 25 25 11 15 14 22 11 12 8 10 12 12 19 20 20 23 9 11 26 13 27 28 14 29 30 31 32 33 17 16 34 35 18 36 37 21 38 24 39 40 23 41 42 22 43 44 45 25 46 47 48 1.329 1.4575 1.3754 1.3679 1.2127 1.2211 1.4795 1.4844 1.3588 1.4329 1.3909 1.3728 1.3108 1.386 1.5317 1.5378 1.0905 1.5282 1.0929 1.0917 1.4891 1.0874 1.0887 1.0944 1.0935 1.0932 1.3595 1.5149 1.0917 1.093 1.5286 1.0945 1.0935 1.4358 1.0786 1.5043 1.0989 1.0985 1.3644 1.077 1.0786 1.358 1.0792 1.078 1.0792 1.3332 1.0893 1.0856 1.0855 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 48 118.1172 107.2364 118.4331 122.7382 115.2711 128.7976 123.988 106.9132 105.7498 113.5112 112.0751 107.6959 112.3147 107.2031 103.2827 112.6853 110.2831 106.6202 111.0451 109.8483 106.0508 114.6346 107.4029 107.8638 109.0568 109.8687 107.7824 124.5889 111.4013 123.8807 124.7981 118.8193 116.3647 111.0511 112.0147 110.2684 107.7975 107.7987 107.7457 116.4842 109.5946 133.8798 106.7263 108.2965 108.2805 111.9775 112.4578 108.9385 111.2332 109.1628 108.4479 110.2639 110.2462 107.3864 106.692 125.7269 127.5705 115.4983 109.583 109.8419 108.0943 108.2318 105.0645 105.3157 121.9389 132.7157 111.4795 121.5072 127.003 106.3498 127.3917 126.2578 110.1249 116.017 133.8553 110.5279 121.6933 127.7757 126.8812 114.5863 118.5324 120.9161 122.6677 116.4162 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 15 15 11 11 11 22 22 14 14 10 10 10 12 12 12 8 8 8 12 12 12 8 8 10 10 19 19 20 20 12 12 20 20 12 12 19 19 23 23 20 20 5 5 5 11 11 11 26 26 26 5 5 9 9 26 26 8 8 8 27 27 27 28 28 28 5 5 29 29 30 30 2 2 10 10 1 1 1 34 34 34 35 35 35 15 15 15 36 36 36 37 37 37 14 14 38 38 16 16 39 39 40 40 6 6 41 41 17 17 43 43 18 18 46 1 1 1 1 1 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 19 19 19 19 21 21 21 21 24 24 24 11 11 15 15 15 14 14 22 22 8 8 8 8 8 8 10 10 10 10 10 10 12 12 12 12 12 12 12 12 19 19 19 19 20 20 20 20 20 20 23 23 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 17 17 17 17 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 21 21 21 21 24 24 24 24 24 24 23 23 23 23 22 22 22 22 25 25 25 3 8 16 34 35 10 17 21 44 9 11 26 9 11 26 14 29 30 14 29 30 4 6 4 6 4 5 4 5 23 41 23 41 7 42 7 42 6 42 19 45 13 27 28 13 27 28 13 27 28 1 3 1 3 1 3 31 32 33 31 32 33 31 32 33 2 17 2 17 2 17 21 38 21 38 18 36 37 18 36 37 18 36 37 24 39 40 24 39 40 24 39 40 22 43 22 43 25 46 25 46 25 46 7 45 7 45 2 44 2 44 47 48 47 2.8654 178.8633 171.8352 51.1082 -66.8761 -177.5866 0.4012 -0.5066 -179.9786 -50.8262 77.7284 -169.3395 151.4679 -79.9776 32.9546 -75.0361 163.621 47.6903 84.301 -37.042 -152.9726 152.8778 -28.6875 -5.4741 172.9606 130.1731 -48.3598 -42.6765 138.7906 -174.4225 3.8323 -0.6153 177.6395 175.3454 -5.7461 1.165 -179.9265 -1.1908 179.9745 0.7824 -178.6261 -57.4081 67.3024 -177.9933 174.1603 -61.1293 53.5751 61.3887 -173.9009 -59.1965 31.6008 -152.3677 160.7828 -23.1857 -84.0424 91.9891 -59.0692 61.5206 -178.4943 176.6385 -62.7717 57.2134 59.6474 -179.7627 -59.7776 80.6104 -96.7593 -158.9573 23.6731 -41.0272 141.6031 -0.1519 -179.0416 177.3491 -1.5405 -177.5461 60.5574 -56.148 -59.2018 178.9017 62.1963 63.8585 -58.038 -174.7435 178.9308 56.5941 -58.3445 -59.8146 177.8487 62.9101 58.589 -63.7477 -178.6863 -0.1556 -179.8578 178.7072 -0.995 -0.9784 179.1654 122.1486 -57.7076 -124.5537 55.5901 -0.0863 179.277 -178.0704 1.2928 0.4097 179.7516 -179.8838 -0.5418 -179.8741 0.0875 -0.023 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0605327203 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 322.2102999999998 AuxInfo=1/0/N:25,13,24,9,18,16,21,17,23,19,15,22,10,20,14,8,11,12,7,6,5,3,4,2,1/CRV:1.3,3.3,7.3,8.3,9.3,10.3,12.3,14.3,15.3,17.3,18.3,19.2,22.1,23.1/rA:48OOO1O1NNN2CCCC3C3CC3CCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s8;s5;s1s3s8;s4s5s6;s9;s2s10;s1;s15;s14;s16;s6;s6s7;s17;s2s21;s7s19;s18;s24;s8;s9;s9;s10;s10;s13;s13;s13;s15;s15;s16;s16;s17;s18;s18;s19;s20;s21;s22;s23;s24;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.847942 0.000000 2.234131 3.144319 0.000000 3.383805 4.613712 5.060398 0.000000 2.726871 3.372107 3.485323 2.279252 0.000000 3.150047 5.548991 4.774154 2.264062 2.347532 0.000000 4.439977 7.576388 6.202723 4.071870 4.504516 2.200501 0.000000 2.342477 3.475737 2.430282 3.530958 1.465599 2.860549 4.659847 0.000000 3.689194 3.533479 2.841480 4.769550 2.496667 4.162851 5.919770 1.522322 0.000000 3.524658 2.430077 3.875536 2.712914 1.464316 3.670432 5.859083 2.492474 2.967781 0.000000 1.320199 3.188011 1.202753 3.946520 2.456720 3.584432 5.110353 1.530724 2.540447 3.140349 0.000000 2.802205 4.364014 4.304761 1.209304 1.358123 1.413846 3.546965 2.462023 3.741792 2.390676 3.135473 0.000000 4.874566 4.626985 4.345392 5.150173 3.006458 4.370049 6.061186 2.532960 1.519887 3.482581 3.897969 4.113229 0.000000 3.277607 1.354519 3.422810 3.304886 2.484780 4.525259 6.590340 3.078035 3.602845 1.490247 2.979888 3.225035 4.539243 0.000000 1.433715 4.377871 2.710056 4.340062 4.069444 4.378237 5.325057 3.702045 4.907148 4.621406 2.371882 4.038263 6.208328 3.972858 0.000000 2.375801 5.349393 4.173236 4.160843 4.670498 4.445084 5.064102 4.674162 6.050067 5.235605 3.616693 4.197390 7.198889 4.654730 1.512514 0.000000 3.326372 2.213626 3.912461 3.360279 3.347102 4.908105 6.778944 3.976742 4.771669 2.613587 3.489043 3.635745 5.788744 1.356588 3.588526 3.958604 0.000000 3.734955 6.275056 5.139920 5.538616 6.119995 5.948588 6.372869 6.067823 7.359643 6.540007 4.848859 5.687183 8.597379 5.738371 2.498639 1.520559 4.833421 0.000000 4.078610 6.294274 5.294817 3.479515 2.983535 1.378336 2.242888 3.158896 4.114992 4.360885 4.199766 2.517205 3.942517 5.423556 5.380148 5.621973 6.029982 7.114790 0.000000 3.491275 6.499670 5.437840 2.859183 3.561308 1.362794 1.297397 3.939729 5.338760 4.813932 4.284928 2.454124 5.655287 5.439024 4.399171 4.087796 5.535075 5.480634 2.201352 0.000000 3.940503 2.213906 3.949551 4.751438 4.471389 6.115950 7.901767 4.761016 5.344398 3.708403 3.950599 4.924331 6.537659 2.229284 3.806651 4.368462 1.426004 4.888143 7.192333 6.691798 0.000000 4.190991 1.345576 3.486000 5.307913 4.428288 6.391196 8.286195 4.466535 4.672580 3.576197 3.758313 5.221764 5.892097 2.182679 4.271503 5.184943 2.219759 5.808492 7.275300 7.157077 1.353400 0.000000 4.737034 7.470760 6.126465 4.349817 4.226431 2.173341 1.371678 4.266853 5.273034 5.630459 5.063899 3.559361 5.141193 6.582810 5.857878 5.905824 7.037872 7.308581 1.357405 2.129274 8.174867 8.354933 0.000000 4.922869 7.436698 6.553989 6.032012 7.060868 6.588106 6.746252 7.209770 8.585645 7.473073 6.136581 6.396364 9.723728 6.744738 3.864919 2.548228 5.715774 1.496386 7.805653 5.900249 5.888803 6.968531 7.857189 0.000000 5.210105 7.817454 7.123004 5.601060 6.992551 6.221114 6.218675 7.345672 8.802429 7.459626 6.501261 6.111356 9.785792 6.928259 4.453448 2.957603 5.925560 2.526627 7.457677 5.394552 6.373032 7.511200 7.423178 1.327898 0.000000 2.604253 4.558137 3.011625 3.811222 2.088586 2.438986 3.880591 1.092488 2.113588 3.398932 2.097631 2.628733 2.741195 4.092728 3.968851 4.822060 4.872196 6.249583 2.414049 3.411584 5.702528 5.493737 3.369364 7.329469 7.392663 0.000000 4.003242 2.729334 2.844332 5.025850 2.831075 4.877494 6.780834 2.173111 1.090714 2.746561 2.804548 4.175015 2.159298 3.111708 5.067777 6.260797 4.357231 7.475810 5.017162 6.060277 4.755500 3.901051 6.227630 8.733282 9.022624 3.038986 0.000000 3.936752 4.149098 2.681943 5.615168 3.401906 4.748341 6.233307 2.116620 1.090867 3.977975 2.708319 4.537308 2.140881 4.405448 5.013471 6.286078 5.473721 7.510038 4.586322 5.788653 5.866912 5.120745 5.573315 8.815470 9.140799 2.387978 1.738565 0.000000 4.243876 3.223112 4.905510 2.405583 2.076377 3.822504 5.985050 3.393216 3.926052 1.087745 4.091119 2.487272 4.162191 2.125509 5.292458 5.647942 2.908230 6.940872 4.568503 4.909009 4.158860 4.244588 5.809830 7.695593 7.519195 4.150969 3.751242 4.973448 0.000000 4.269040 2.509312 4.120091 3.702569 2.081145 4.353567 6.531347 2.729403 2.601251 1.090094 3.584030 3.235187 2.890112 2.122275 5.400365 6.179540 3.427002 7.469800 4.766496 5.605745 4.285587 3.822584 6.100014 8.478456 8.517451 3.653552 2.188756 3.649720 1.739078 0.000000 5.041728 5.509717 4.753375 5.333048 3.359599 4.103658 5.485749 2.799333 2.171412 4.177283 4.201141 4.209573 1.091539 5.291374 6.410279 7.323605 6.447969 8.757611 3.369044 5.301506 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1.077019 3.244775 7.478303 7.247107 2.239445 9.002969 8.821153 2.342723 4.544816 4.088269 4.441589 4.477971 2.420485 3.084954 4.078454 6.701973 6.217564 6.222102 6.637858 6.553338 8.630145 8.324332 0.000000 3.561274 6.003710 5.525949 2.817631 3.908146 2.143679 2.140848 4.402453 5.894930 4.979021 4.465597 2.752568 6.380178 5.249632 4.234109 3.843553 5.341857 5.109839 3.247188 1.078577 6.172949 6.498435 3.205745 5.507732 5.072751 4.049272 6.475117 6.360984 5.070945 5.907652 6.139028 6.232153 7.468773 5.240185 4.461401 2.946486 3.972827 5.159048 5.976918 5.357496 4.222393 0.000000 4.668012 3.275288 5.762443 5.413147 5.529267 6.947148 8.559548 6.062346 6.803585 4.748520 5.333450 5.782701 7.899705 3.289755 4.411412 4.038338 2.260104 4.378565 8.173703 7.294252 1.079200 2.177649 9.042489 4.735815 4.828227 6.926883 6.242143 7.388944 5.063586 5.345106 8.594346 7.630429 8.554117 3.929345 5.450249 4.902375 3.142433 2.748880 3.887200 5.395986 8.429781 6.713777 0.000000 4.084127 2.080082 4.001428 6.118699 5.140695 6.958558 8.655333 5.036638 5.334074 4.492091 4.100090 5.930819 6.658361 3.203739 3.871965 4.465615 3.307486 4.915382 7.890716 7.550312 2.243793 1.078009 8.845423 5.943528 6.484525 5.990097 4.609348 5.636523 5.284857 4.640997 7.439381 6.712750 7.095357 2.940554 4.694554 5.454805 4.052218 4.339444 4.218283 5.573344 7.946289 7.272235 2.744681 0.000000 5.893288 8.165662 6.622204 5.415666 5.219365 3.246714 2.158059 5.071390 5.901679 6.644859 5.855764 4.622642 5.652170 7.616286 6.935350 7.320509 8.331656 8.614452 2.197748 3.175098 9.278825 9.143524 1.079196 9.358723 9.157042 4.066186 6.924777 6.044128 6.812142 7.054936 4.763095 5.812849 6.528184 7.832619 6.754126 6.583527 7.625338 8.353890 9.365514 8.553194 2.756816 4.194097 10.094711 9.785159 0.000000 5.889952 7.204312 7.349351 7.453860 8.106384 8.044223 8.330114 8.246272 9.513741 8.298988 7.056695 7.725038 10.756336 7.232213 4.703454 3.529705 6.459792 2.193874 9.275590 7.455177 5.847807 6.377423 9.400641 1.089340 2.085984 8.515898 9.471171 9.725487 8.691772 9.163593 10.989938 10.770068 11.637092 4.885605 4.935111 3.837002 3.836342 6.565117 2.500234 2.489431 10.038471 6.528280 5.367908 6.525225 10.312766 0.000000 6.300400 7.566321 8.239635 6.617749 7.914618 7.582644 7.837290 8.449014 9.835781 8.055720 7.607433 7.221502 10.843958 7.150431 5.561498 4.064598 6.172058 3.515892 8.904673 6.896503 5.988165 6.902669 9.008146 2.107857 1.085616 8.684393 9.849506 10.268982 8.149132 9.061165 11.037420 10.639220 11.814432 5.977474 6.019384 3.973011 3.948091 5.873268 4.115243 4.126325 9.721405 5.839844 5.507060 7.387118 9.961117 2.411393 0.000000 4.646858 6.066842 6.731575 4.810818 6.091223 5.781248 6.255950 6.679612 8.089791 6.307567 5.965833 5.376799 9.037583 5.533749 4.174172 2.677421 4.692444 2.836685 7.125786 5.205518 4.774383 5.636979 7.336512 2.125530 1.085507 6.914331 8.154890 8.576004 6.413054 7.333993 9.219374 8.817020 10.025431 4.731082 4.762510 2.463500 2.418336 4.408195 3.589808 3.611143 7.907436 4.178014 4.584750 6.270607 8.333400 3.074201 1.845383 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2721496 0.1915834 0.1464780 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= 707 707 707 707 707 MxSgAt= 48 MxSgA2= 48. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2351.8597129527 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 -0.0583048839 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 2375.5146223267 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 -0.0620915513 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2357.0126922680 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 -0.0588595267 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 2353.7000495539 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 -0.0585160980 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2357.8910480130 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 -0.0588578719 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2359.5421312342 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 -0.0588676205 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2360.2528927733 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 -0.0589043167 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 2365.3470347508 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 -0.0597813008 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2363.1793730983 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 -0.0589610319 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2360.6151021559 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 -0.0584457519 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 2366.5439329459 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 -0.0596641865 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2362.2842506882 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 -0.0591283708 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2359.9821803672 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 -0.0589459106 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2359.4683727830 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 -0.0586283884 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2361.7074032404 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 -0.0589968329 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2363.2396391664 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 -0.0591311060 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 2366.3625629738 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 -0.0594977452 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 2364.5261015374 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 -0.0592279860 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 2365.4987032242 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 -0.0592614487 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 2366.9869808260 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 -0.0593842854 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 2367.9360722684 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 -0.0594096178 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 2367.7372290053 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 -0.0593964037 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 2368.0579709191 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 -0.0594267577 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 2367.9962167546 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 -0.0594156149 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 2367.9993277540 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 -0.0594186301 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 2367.9729344406 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 -0.0594168109 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 2367.9858482769 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 -0.0594167232 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= 1.17D-06 NBF= 688 NBsUse= 688 1.00D-06 EigRej= -1.00D+00 NBFU= 688 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 709 709 709 709 709 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1164.60175127627 -1164.81581067916 -0.214059402887 -1165.19485145154 -0.379040772382 -1165.26828091670 -0.073429465157 -1165.28440195898 -0.016121042288 -1165.28509612153 -0.000694162551 -1165.28516907057 -0.000072949033 -1165.28517540737 -0.000006336801 -1165.28517578103 -0.000000373667 -1165.28517587687 -0.000000095833 -1165.28517587936 -0.000000002489 -1165.28517588018 -0.000000000819 -1165.28517588017 0.000000000004 -1165.28517588027 -0.000000000099 -1165.28517588 14 1.161104977101e+03 -7.482813003198e+03 2.773407822051e+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. -8.11498950e-01 -1.45504638e+00 4.39531791e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.007559490 0.002512494 -0.007007068 -0.006620619 0.012437058 0.011973819 -0.009995967 -0.006707573 0.010932832 -0.001633349 -0.006101890 -0.017508658 0.001693172 0.003101259 -0.001386919 -0.002623177 -0.000219601 -0.000183264 0.015463084 -0.003296351 0.001704865 0.001827193 0.002489192 0.007841742 -0.002828035 0.000709329 0.003476345 -0.008446007 0.003845738 -0.004620909 0.002687532 0.007553101 -0.000447306 -0.001729018 0.004207894 0.006821930 0.000547025 0.004650617 0.000325241 0.008172378 0.006450446 -0.008085452 -0.000411265 -0.011813779 0.000555050 0.001153866 0.001798396 -0.001021817 0.004282981 -0.003367355 -0.006179662 -0.000821972 -0.001646974 0.000831652 -0.002649864 0.010387256 0.005131439 -0.001813471 -0.014208795 -0.009216027 0.000943846 -0.006635413 -0.003578677 -0.009853548 -0.011578783 0.004159456 0.004962290 0.009731630 0.007270003 -0.000857293 -0.002727724 0.001126984 0.002790648 0.002109122 -0.003807438 -0.000559101 -0.001513952 -0.001618196 -0.000176121 -0.001504608 -0.000978770 0.000475576 -0.001448833 0.000975697 0.001854457 -0.001171808 -0.000542531 -0.000538353 -0.001630276 0.000623358 0.002216368 0.000022333 0.000138822 0.000071978 -0.000430164 -0.001986781 -0.001713102 0.000927744 0.001347881 -0.000894574 0.002161085 0.000157434 0.000108458 0.001540252 0.001271810 0.000242238 0.001157081 0.000273771 -0.000628250 0.000938223 0.000161523 0.000623831 0.000393915 0.000126111 -0.001876275 -0.000313256 -0.000173238 0.000584940 -0.000595936 0.001737463 -0.001306127 -0.000980827 -0.000198869 -0.001626211 0.000176779 -0.000018052 -0.000124669 -0.000801110 -0.000041387 0.000053292 0.000803324 0.000424548 0.000445915 0.000514432 0.000283686 -0.000014587 -0.002169199 -0.000016840 0.001145707 -0.001130780 -0.001422550 -0.000165305 0.001376286 0.000366946 0.017508658 0.004642471 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1165.29031494314 -1165.29031632792 -0.000001384782 -1165.29031630820 0.000000019722 -1165.29031635019 -0.000000041995 -1165.29031635085 -0.000000000653 -1165.29031635108 -0.000000000237 -1165.29031635119 -0.000000000109 -1165.29031635119 0.000000000003 -1165.29031635 8 1.160430953922e+03 -7.452195478685e+03 2.758545569266e+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) PT385792.700S Wed Jan 12 11:23:49 2022 -1.67217610e-02 -1.92246088e+00 2.37117117e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1165.2903164 3.363E-9 8.2E-6 -13.8989612,21.3933902,-7.494429,-4.5069145,5.2821352,6.7480627 C01 [X(C18H23N3O4)] -1.8694863 0.0494703 0.5049097 0.000003753 -0.000002182 -0.000011789 0.000002503 0.000000887 0.000004176 0.000004937 0.000008432 -0.000026238 0.000005601 0.000001352 0.000020632 0.000015908 0.000000817 -0.000010620 -0.000006289 -0.000013070 0.000013404 -0.000013980 -0.000005174 0.000002491 -0.000003190 -0.000002752 0.000013226 -0.000000329 -0.000002997 -0.000003925 -0.000015137 -0.000004671 -0.000017182 -0.000021197 0.000000178 0.000031682 0.000002802 -0.000001303 -0.000013965 -0.000002250 0.000004871 -0.000007830 0.000005568 -0.000003124 -0.000002311 -0.000001999 -0.000003139 0.000009395 0.000001517 0.000005479 0.000004150 -0.000002017 0.000003276 -0.000003724 -0.000003767 -0.000001426 0.000003018 0.000011478 0.000005355 -0.000007806 0.000012189 0.000019292 0.000009234 0.000015321 -0.000000172 0.000008989 -0.000008957 -0.000008018 -0.000031358 -0.000010872 -0.000002637 0.000008295 0.000005520 -0.000002253 0.000006666 0.000008046 -0.000001288 0.000007794 -0.000011923 0.000005464 -0.000001451 -0.000004099 0.000003440 -0.000006623 -0.000010801 -0.000001398 -0.000009202 0.000005222 -0.000002111 -0.000004102 0.000007200 0.000001025 -0.000013310 -0.000008147 0.000000266 -0.000002501 -0.000003938 -0.000000787 -0.000005863 -0.000003732 0.000003159 -0.000010576 -0.000000796 -0.000000255 -0.000000369 -0.000004757 0.000000307 0.000000288 0.000001216 -0.000002043 0.000006070 0.000002306 -0.000001695 0.000000514 0.000004375 0.000000551 -0.000004022 0.000003371 0.000001146 0.000001578 -0.000000880 0.000001351 0.000008512 -0.000003919 -0.000000509 0.000001851 0.000003546 -0.000001434 0.000009008 0.000007973 -0.000002095 -0.000004107 -0.000001937 0.000003980 -0.000004711 -0.000001470 -0.000000420 0.000005336 0.000001456 0.000000885 0.000008203 0.000008904 -0.000001862 0.000010831 0.000005671 -0.000002696 0.000008244 322.2102999999998 AuxInfo=1/0/N:25,13,24,9,18,16,21,17,23,19,15,22,10,20,14,8,11,12,7,6,5,3,4,2,1/CRV:1.3,3.3,7.3,8.3,9.3,10.3,12.3,14.3,15.3,17.3,18.3,19.2,22.1,23.1/rA:48OOO1O1NNN2CCCC3C3CC3CCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s8;s5;s1s3s8;s4s5s6;s9;s2s10;s1;s15;s14;s16;s6;s6s7;s17;s2s21;s7s19;s18;s24;s8;s9;s9;s10;s10;s13;s13;s13;s15;s15;s16;s16;s17;s18;s18;s19;s20;s21;s22;s23;s24;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-CIBELES2-329 PAULAPLA Optimization pefurazoate CONF452 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 CONF452 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/CONF452/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 1.329 1.4575 1.3754 1.3679 1.2127 1.2211 1.4795 1.4844 1.3588 1.4329 1.3909 1.3728 1.3108 1.386 1.5317 1.5378 1.0905 1.5282 1.0929 1.0917 1.4891 1.0874 1.0887 1.0944 1.0935 1.0932 1.3595 1.5149 1.0917 1.093 1.5286 1.0945 1.0935 1.4358 1.0786 1.5043 1.0989 1.0985 1.3644 1.077 1.0786 1.358 1.0792 1.078 1.0792 1.3332 1.0893 1.0856 1.0855 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 48 118.1172 107.2364 118.4331 122.7382 115.2711 128.7976 123.988 106.9132 105.7498 113.5112 112.0751 107.6959 112.3147 107.2031 103.2827 112.6853 110.2831 106.6202 111.0451 109.8483 106.0508 114.6346 107.4029 107.8638 109.0568 109.8687 107.7824 124.5889 111.4013 123.8807 124.7981 118.8193 116.3647 111.0511 112.0147 110.2684 107.7975 107.7987 107.7457 116.4842 109.5946 133.8798 106.7263 108.2965 108.2805 111.9775 112.4578 108.9385 111.2332 109.1628 108.4479 110.2639 110.2462 107.3864 106.692 125.7269 127.5705 115.4983 109.583 109.8419 108.0943 108.2318 105.0645 105.3157 121.9389 132.7157 111.4795 121.5072 127.003 106.3498 127.3917 126.2578 110.1249 116.017 133.8553 110.5279 121.6933 127.7757 126.8812 114.5863 118.5324 120.9161 122.6677 116.4162 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 15 15 11 11 11 22 22 14 14 10 10 10 12 12 12 8 8 8 12 12 12 8 8 10 10 19 19 20 20 12 12 20 20 12 12 19 19 23 23 20 20 5 5 5 11 11 11 26 26 26 5 5 9 9 26 26 8 8 8 27 27 27 28 28 28 5 5 29 29 30 30 2 2 10 10 1 1 1 34 34 34 35 35 35 15 15 15 36 36 36 37 37 37 14 14 38 38 16 16 39 39 40 40 6 6 41 41 17 17 43 43 18 18 46 46 1 1 1 1 1 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 19 19 19 19 21 21 21 21 24 24 24 24 11 11 15 15 15 14 14 22 22 8 8 8 8 8 8 10 10 10 10 10 10 12 12 12 12 12 12 12 12 19 19 19 19 20 20 20 20 20 20 23 23 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 17 17 17 17 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 21 21 21 21 24 24 24 24 24 24 23 23 23 23 22 22 22 22 25 25 25 25 3 8 16 34 35 10 17 21 44 9 11 26 9 11 26 14 29 30 14 29 30 4 6 4 6 4 5 4 5 23 41 23 41 7 42 7 42 6 42 19 45 13 27 28 13 27 28 13 27 28 1 3 1 3 1 3 31 32 33 31 32 33 31 32 33 2 17 2 17 2 17 21 38 21 38 18 36 37 18 36 37 18 36 37 24 39 40 24 39 40 24 39 40 22 43 22 43 25 46 25 46 25 46 7 45 7 45 2 44 2 44 47 48 47 48 2.8654 178.8633 171.8352 51.1082 -66.8761 -177.5866 0.4012 -0.5066 -179.9786 -50.8262 77.7284 -169.3395 151.4679 -79.9776 32.9546 -75.0361 163.621 47.6903 84.301 -37.042 -152.9726 152.8778 -28.6875 -5.4741 172.9606 130.1731 -48.3598 -42.6765 138.7906 -174.4225 3.8323 -0.6153 177.6395 175.3454 -5.7461 1.165 -179.9265 -1.1908 179.9745 0.7824 -178.6261 -57.4081 67.3024 -177.9933 174.1603 -61.1293 53.5751 61.3887 -173.9009 -59.1965 31.6008 -152.3677 160.7828 -23.1857 -84.0424 91.9891 -59.0692 61.5206 -178.4943 176.6385 -62.7717 57.2134 59.6474 -179.7627 -59.7776 80.6104 -96.7593 -158.9573 23.6731 -41.0272 141.6031 -0.1519 -179.0416 177.3491 -1.5405 -177.5461 60.5574 -56.148 -59.2018 178.9017 62.1963 63.8585 -58.038 -174.7435 178.9308 56.5941 -58.3445 -59.8146 177.8487 62.9101 58.589 -63.7477 -178.6863 -0.1556 -179.8578 178.7072 -0.995 -0.9784 179.1654 122.1486 -57.7076 -124.5537 55.5901 -0.0863 179.277 -178.0704 1.2928 0.4097 179.7516 -179.8838 -0.5418 -179.8741 0.0875 -0.023 179.9386 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00165 0.00209 0.00253 0.00275 0.00335 0.00403 0.00422 0.00575 0.00687 0.00788 0.00974 0.01145 0.01219 0.01279 0.01404 0.01489 0.01959 0.02029 0.02234 0.02271 0.02514 0.02921 0.03025 0.03184 0.03486 0.03805 0.03849 0.03857 0.04088 0.04206 0.04317 0.04435 0.04512 0.04577 0.04595 0.04735 0.04945 0.05199 0.05486 0.05551 0.05664 0.05894 0.06023 0.06259 0.06544 0.06924 0.07206 0.07738 0.08244 0.08966 0.09045 0.09597 0.09914 0.09937 0.10187 0.10392 0.10601 0.10605 0.11222 0.11333 0.11603 0.12216 0.12936 0.13022 0.13356 0.14401 0.14466 0.14847 0.15755 0.16218 0.16683 0.18286 0.18853 0.19187 0.20040 0.20738 0.21566 0.21671 0.22074 0.22327 0.23422 0.23449 0.24003 0.24127 0.24522 0.24716 0.25997 0.27784 0.28470 0.28682 0.29344 0.30127 0.31187 0.31653 0.31901 0.32101 0.32568 0.32734 0.32839 0.32962 0.33125 0.33282 0.33323 0.33594 0.33791 0.34022 0.34242 0.34319 0.34354 0.34518 0.34818 0.35018 0.35352 0.35418 0.35456 0.36569 0.36832 0.36939 0.37010 0.37296 0.37382 0.37552 0.37603 0.38290 0.39882 0.42371 0.42678 0.45142 0.45226 0.45868 0.46327 0.53067 0.54421 0.57512 0.59900 0.61583 0.78867 0.82420 Angle between quadratic step and forces= 76.56 degrees. 1 2 0.00064766 0.00000030 0.00000010 0.00000001 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 2.51144 2.75427 2.59910 2.58488 2.29172 2.30758 2.79590 2.80515 2.56779 2.70775 2.62833 2.59414 2.47700 2.61911 2.89452 2.90594 2.06067 2.88785 2.06527 2.06292 2.81396 2.05498 2.05741 2.06809 2.06634 2.06584 2.56907 2.86277 2.06307 2.06546 2.88856 2.06828 2.06639 2.71325 2.03835 2.84267 2.07653 2.07593 2.57828 2.03527 2.03822 2.56616 2.03939 2.03714 2.03938 2.51930 2.05855 2.05152 2.05131 2.06153 1.87163 2.06705 2.14219 2.01186 2.24794 2.16400 1.86599 1.84568 1.98114 1.95608 1.87965 1.96026 1.87105 1.80262 1.96673 1.92480 1.86087 1.93810 1.91721 1.85094 2.00075 1.87453 1.88258 1.90340 1.91757 1.88116 2.17449 1.94432 2.16213 2.17814 2.07379 2.03095 1.93821 1.95503 1.92455 1.88142 1.88144 1.88052 2.03303 1.91279 2.33664 1.86272 1.89013 1.88985 1.95438 1.96276 1.90134 1.94139 1.90525 1.89277 1.92447 1.92416 1.87425 1.86213 2.19435 2.22653 2.01583 1.91258 1.91710 1.88660 1.88900 1.83372 1.83811 2.12824 2.31633 1.94568 2.12070 2.21662 1.85615 2.22341 2.20361 1.92204 2.02488 2.33622 1.92908 2.12395 2.23011 2.21449 1.99991 2.06878 2.11038 2.14096 2.03185 0.05001 3.12175 2.99909 0.89201 -1.16721 -3.09947 0.00700 -0.00884 -3.14122 -0.88708 1.35662 -2.95553 2.64361 -1.39587 0.57517 -1.30963 2.85572 0.83235 1.47133 -0.64650 -2.66988 2.66822 -0.50069 -0.09554 3.01873 2.27195 -0.84404 -0.74484 2.42235 -3.04425 0.06689 -0.01074 3.10039 3.06036 -0.10029 0.02033 -3.14031 -0.02078 3.14115 0.01366 -3.11761 -1.00196 1.17465 -3.10657 3.03967 -1.06691 0.93506 1.07143 -3.03514 -1.03317 0.55154 -2.65932 2.80619 -0.40467 -1.46682 1.60551 -1.03095 1.07374 -3.11531 3.08292 -1.09557 0.99856 1.04104 -3.13745 -1.04332 1.40692 -1.68877 -2.77433 0.41317 -0.71606 2.47144 -0.00265 -3.12487 3.09533 -0.02689 -3.09876 1.05693 -0.97997 -1.03327 3.12242 1.08553 1.11454 -1.01296 -3.04985 3.12293 0.98775 -1.01830 -1.04396 3.10405 1.09799 1.02257 -1.11261 -3.11866 -0.00272 -3.13911 3.11903 -0.01737 -0.01708 3.12703 2.13190 -1.00719 -2.17387 0.97023 -0.00151 3.12897 -3.10792 0.02256 0.00715 3.13726 -3.13956 -0.00946 -3.13940 0.00153 -0.00040 3.14052 0.00001 0.00000 0.00000 0.00001 -0.00003 -0.00002 0.00001 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00002 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 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 -0.00001 -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 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 0.00000 -0.00000 0.00004 -0.00004 -0.00003 0.00006 0.00005 0.00001 -0.00002 0.00001 -0.00000 -0.00004 0.00001 -0.00003 0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00003 -0.00001 -0.00002 -0.00000 -0.00000 -0.00001 -0.00002 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00003 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00003 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0.00004 -0.00006 0.00001 -0.00001 0.00004 -0.00040 -0.00041 -0.00042 -0.00042 -0.00043 -0.00044 -0.00045 -0.00046 -0.00047 -0.00051 -0.00051 -0.00050 -0.00049 -0.00052 -0.00052 0.00004 0.00004 0.00003 0.00004 0.00004 0.00004 0.00003 0.00003 0.00003 -0.00040 -0.00029 -0.00047 -0.00037 -0.00045 -0.00034 -0.00008 -0.00006 -0.00018 -0.00016 0.00034 0.00035 0.00033 0.00034 0.00035 0.00032 0.00034 0.00035 0.00032 0.00030 0.00030 0.00030 0.00029 0.00029 0.00029 0.00029 0.00029 0.00029 0.00013 0.00007 0.00011 0.00005 0.00014 0.00015 0.00014 0.00015 0.00014 0.00016 0.00008 0.00002 -0.00007 -0.00013 -0.00013 -0.00004 -0.00007 0.00003 -0.00002 -0.00003 -0.00003 -0.00004 0.00004 0.00000 -0.00000 0.00004 -0.00004 -0.00003 0.00006 0.00005 0.00001 -0.00002 0.00001 -0.00000 -0.00004 0.00001 -0.00003 0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00003 -0.00001 -0.00002 -0.00000 -0.00000 -0.00001 -0.00002 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00001 0.00001 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6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2367.9858482769 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 -0.0594167232 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 3.075025 0.000000 2.250959 3.292933 0.000000 3.548131 4.419992 5.358543 0.000000 2.677855 3.193586 3.607136 2.287219 0.000000 3.319729 5.269470 4.731469 2.287173 2.372510 0.000000 4.648323 7.209638 6.006776 4.113789 4.538760 2.218184 0.000000 2.371157 3.326162 2.431998 3.596023 1.479524 2.864836 4.664029 0.000000 3.692230 3.654991 2.865822 4.801182 2.518581 4.164177 5.932150 1.531714 0.000000 3.399118 2.436330 4.184166 2.713019 1.484424 3.712375 5.908465 2.546351 3.030779 0.000000 1.328995 2.912012 1.212727 4.154228 2.502756 3.609620 5.078481 1.537757 2.549413 3.253442 0.000000 2.917335 4.129859 4.454013 1.221118 1.358819 1.432878 3.581940 2.491954 3.752723 2.402515 3.250706 0.000000 4.906575 4.815646 4.353473 5.085676 3.019780 4.359569 6.097767 2.546959 1.528184 3.510372 3.914000 4.071553 0.000000 3.104282 1.375383 4.024566 3.243072 2.502723 4.518247 6.566000 3.241769 3.844505 1.489081 3.243953 3.197182 4.706763 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6.134721 7.881041 5.056077 5.745429 3.722257 4.431308 4.927720 6.825186 2.242992 3.913245 3.813918 1.435789 4.485959 7.295944 6.627224 0.000000 3.574593 1.367859 3.965790 5.129986 4.338452 6.171073 7.957844 4.493603 4.948067 3.597130 3.742303 5.045751 6.170759 2.208539 3.613806 4.034107 2.236789 4.731687 7.172713 6.792279 1.357952 0.000000 4.950389 7.224847 5.905141 4.374340 4.290130 2.190536 1.385973 4.277073 5.285928 5.714674 5.028614 3.594612 5.185621 6.623646 6.027962 6.348629 7.284899 7.689151 1.364369 2.150647 8.241423 8.164617 0.000000 4.949423 6.369917 6.585738 6.366594 7.070370 6.990725 7.369697 7.279901 8.588899 7.292655 6.171796 6.648526 9.780892 6.291033 3.885319 2.564964 5.547174 1.504275 8.246430 6.436761 5.089596 5.660839 8.417375 0.000000 5.232589 6.608006 7.155221 5.844937 6.961644 6.711522 7.075068 7.419679 8.799572 7.152068 6.534937 6.340113 9.847106 6.249826 4.477417 2.978997 5.372217 2.539155 8.029451 6.093746 5.186395 6.000000 8.188134 1.333157 0.000000 2.748167 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4.268830 3.718775 2.092935 4.413114 6.604196 2.704855 2.585222 1.088735 3.556274 3.256518 2.928022 2.122427 5.257552 5.903734 3.380742 7.253535 4.896142 5.639006 4.287965 3.897416 6.218874 8.189633 8.138281 3.647206 2.134600 3.623815 1.758137 0.000000 5.131405 5.611914 4.677247 5.233681 3.359004 4.062144 5.506187 2.804780 2.175891 4.191475 4.201980 4.139485 1.094388 5.428361 6.489118 7.461793 6.681912 8.885021 3.349613 5.291355 7.537154 6.938101 4.442353 10.004767 10.046604 2.576162 3.084955 2.508101 4.671735 3.811360 0.000000 5.075771 4.727615 4.931099 4.539939 2.735564 4.199651 6.116698 2.837848 2.187177 2.981613 4.290171 3.697422 1.093462 4.348735 6.476752 7.289366 5.593906 8.742445 3.943688 5.565944 6.565360 6.087467 5.261890 9.757808 9.690976 3.175646 2.559922 3.081221 3.295926 2.411170 1.767732 0.000000 5.804241 5.367302 4.936188 6.111770 4.029173 5.449389 7.134100 3.490624 2.165148 4.294901 4.706805 5.137712 1.093193 5.413571 7.077518 8.152438 6.755323 9.508604 4.986561 6.746152 7.475737 6.711993 6.159447 10.688134 10.808012 3.746459 2.499238 2.496614 4.844712 3.509637 1.767528 1.766184 0.000000 2.077315 3.167869 2.606101 5.259477 4.473055 5.380645 6.514422 4.055181 4.974018 4.703325 2.609763 4.862891 6.406903 3.800259 1.091730 2.173647 3.973998 2.777369 6.330843 5.572099 3.455368 2.911339 6.933068 4.191206 4.919812 4.586567 4.838191 5.051460 5.563674 5.207268 6.797603 6.657308 7.120375 0.000000 2.078055 4.544982 2.777257 5.380120 4.718027 4.851506 5.422983 4.102529 5.232333 5.440885 2.717396 4.825130 6.562624 4.918444 1.092995 2.180513 5.184679 2.821794 5.665413 4.731718 4.983000 4.580994 5.952022 4.236537 4.959648 4.198062 5.458563 5.139463 6.255364 6.012920 6.667881 6.931938 7.368124 1.777938 0.000000 2.619031 5.014835 4.615100 4.152067 4.655509 4.243921 4.684030 4.797734 6.244433 5.293651 3.914278 4.132176 7.302965 4.749500 2.140419 1.094488 4.508007 2.166396 5.440874 3.726095 4.637318 4.932452 5.627209 2.832821 2.943561 4.875575 6.483858 6.535949 5.727726 6.205542 7.374990 7.325256 8.282781 3.065563 2.497094 0.000000 2.571283 3.781066 4.485826 3.923729 4.340015 4.771239 5.856175 4.699334 5.976587 4.471842 3.796832 4.104113 7.103393 3.531921 2.130511 1.093487 3.003283 2.165422 6.063526 4.686433 2.930769 3.431761 6.594040 2.823072 2.915901 5.154672 5.923452 6.420136 4.900369 5.372531 7.430294 7.002342 8.006357 2.504382 3.061770 1.763197 0.000000 4.211050 3.274145 5.800164 3.089804 3.853868 5.109795 6.918177 4.957704 5.841060 3.028065 4.896205 3.789780 6.519564 2.173534 4.725734 4.296649 1.078650 5.334098 6.335732 5.615418 2.261326 3.284148 7.291954 5.623358 5.191840 5.718786 5.507660 6.706839 2.842338 3.905797 7.107032 5.965376 7.315409 4.766995 5.786941 4.651688 3.258541 0.000000 4.045524 5.042017 5.110811 6.407992 6.420845 6.897209 7.645368 6.337428 7.419368 6.532849 4.998694 6.412968 8.781538 5.391787 2.727009 2.161004 4.903816 1.098854 8.051417 6.677952 4.094230 4.221912 8.430801 2.120635 3.226928 6.768738 7.266646 7.565386 7.147720 7.235362 9.131706 8.897597 9.560133 2.538379 3.136260 3.070896 2.522223 5.380688 0.000000 4.083887 6.019879 5.235728 6.549919 6.641782 6.551512 6.802209 6.418649 7.644273 7.119645 5.097700 6.434439 8.950944 6.253177 2.744645 2.164069 5.937017 1.098535 7.604009 6.052446 5.437116 5.504780 7.711198 2.122176 3.240400 6.569725 7.735098 7.674065 7.735707 7.873435 9.096155 9.158732 9.799895 3.098590 2.607329 2.521181 3.072066 6.312486 1.744059 0.000000 4.677390 6.073436 5.216160 3.873183 2.984770 2.163179 3.320457 3.034145 3.605252 4.260870 4.332033 2.866389 3.114049 5.482460 6.052558 6.634976 6.426025 8.117197 1.077019 3.244775 7.478303 7.247107 2.239445 9.002969 8.821153 2.342723 4.544816 4.088269 4.441589 4.477971 2.420485 3.084954 4.078454 6.701973 6.217564 6.222102 6.637858 6.553338 8.630145 8.324332 0.000000 3.561274 6.003710 5.525949 2.817631 3.908146 2.143679 2.140848 4.402453 5.894930 4.979021 4.465597 2.752568 6.380178 5.249632 4.234109 3.843553 5.341857 5.109839 3.247188 1.078577 6.172949 6.498435 3.205745 5.507732 5.072751 4.049272 6.475117 6.360984 5.070945 5.907652 6.139028 6.232153 7.468773 5.240185 4.461401 2.946486 3.972827 5.159048 5.976918 5.357496 4.222393 0.000000 4.668012 3.275288 5.762443 5.413147 5.529267 6.947148 8.559548 6.062346 6.803585 4.748520 5.333450 5.782701 7.899705 3.289755 4.411412 4.038338 2.260104 4.378565 8.173703 7.294252 1.079200 2.177649 9.042489 4.735815 4.828227 6.926883 6.242143 7.388944 5.063586 5.345106 8.594346 7.630429 8.554117 3.929345 5.450249 4.902375 3.142433 2.748880 3.887200 5.395986 8.429781 6.713777 0.000000 4.084127 2.080082 4.001428 6.118699 5.140695 6.958558 8.655333 5.036638 5.334074 4.492091 4.100090 5.930819 6.658361 3.203739 3.871965 4.465615 3.307486 4.915382 7.890716 7.550312 2.243793 1.078009 8.845423 5.943528 6.484525 5.990097 4.609348 5.636523 5.284857 4.640997 7.439381 6.712750 7.095357 2.940554 4.694554 5.454805 4.052218 4.339444 4.218283 5.573344 7.946289 7.272235 2.744681 0.000000 5.893288 8.165662 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6.902669 9.008146 2.107857 1.085616 8.684393 9.849506 10.268982 8.149132 9.061165 11.037420 10.639220 11.814432 5.977474 6.019384 3.973011 3.948091 5.873268 4.115243 4.126325 9.721405 5.839844 5.507060 7.387118 9.961117 2.411393 0.000000 4.646858 6.066842 6.731575 4.810818 6.091223 5.781248 6.255950 6.679612 8.089791 6.307567 5.965833 5.376799 9.037583 5.533749 4.174172 2.677421 4.692444 2.836685 7.125786 5.205518 4.774383 5.636979 7.336512 2.125530 1.085507 6.914331 8.154890 8.576004 6.413054 7.333993 9.219374 8.817020 10.025431 4.731082 4.762510 2.463500 2.418336 4.408195 3.589808 3.611143 7.907436 4.178014 4.584750 6.270607 8.333400 3.074201 1.845383 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2721496 0.1915834 0.1464780 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= 1.17D-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= 708 708 708 708 708 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1165.29031635109 -1165.29031635 1 1.160430955014e+03 -7.452195478548e+03 2.758545568038e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4954521600 LenX= 4953476932 LenY= 4952967850 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 48. Will process 49 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 9.8629, EpsInf= 2.0435) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 14872 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 4954521600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 364. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 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= 2.00D+02 4.93D+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= 3.55D+01 1.03D+00. 144 vectors produced by pass 2 Test12= 5.48D-14 1.00D-09 XBig12= 3.47D-01 4.32D-02. 144 vectors produced by pass 3 Test12= 5.48D-14 1.00D-09 XBig12= 1.73D-03 3.98D-03. 144 vectors produced by pass 4 Test12= 5.48D-14 1.00D-09 XBig12= 3.60D-06 1.58D-04. 124 vectors produced by pass 5 Test12= 5.48D-14 1.00D-09 XBig12= 7.50D-09 7.66D-06. 36 vectors produced by pass 6 Test12= 5.48D-14 1.00D-09 XBig12= 1.13D-11 3.30D-07. 3 vectors produced by pass 7 Test12= 5.48D-14 1.00D-09 XBig12= 1.63D-14 1.45D-08. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 883 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 318.93 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 336.455 -3.292 316.218 -15.555 -22.071 304.109 353.429 0.903 341.040 -20.590 -31.109 350.369 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT190344.700S Wed Jan 12 13:17:19 2022 -1.67209757e-02 -1.92245992e+00 2.37116140e-01 3.36454627e+02 -3.29161866e+00 3.16218229e+02 -1.55545297e+01 -2.20712460e+01 3.04108620e+02 -9.7528 -0.0008 -0.0006 0.0004 6.3156 8.5809 20.5614 23.4705 32.1768 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 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AuxInfo=1/0/N:25,13,24,9,18,16,21,17,23,19,15,22,10,20,14,8,11,12,7,6,5,3,4,2,1/CRV:1.3,3.3,7.3,8.3,9.3,10.3,12.3,14.3,15.3,17.3,18.3,19.2,22.1,23.1/rA:48OOO1O1NNN2CCCC3C3CC3CCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s8;s5;s1s3s8;s4s5s6;s9;s2s10;s1;s15;s14;s16;s6;s6s7;s17;s2s21;s7s19;s18;s24;s8;s9;s9;s10;s10;s13;s13;s13;s15;s15;s16;s16;s17;s18;s18;s19;s20;s21;s22;s23;s24;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 12-Jan-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 138 C1[X(C18H23N3O4)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 322.2102999999998 AuxInfo=1/0/N:25,13,24,9,18,16,21,17,23,19,15,22,10,20,14,8,11,12,7,6,5,3,4,2,1/CRV:1.3,3.3,7.3,8.3,9.3,10.3,12.3,14.3,15.3,17.3,18.3,19.2,22.1,23.1/rA:48OOO1O1NNN2CCCC3C3CC3CCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s8;s5;s1s3s8;s4s5s6;s9;s2s10;s1;s15;s14;s16;s6;s6s7;s17;s2s21;s7s19;s18;s24;s8;s9;s9;s10;s10;s13;s13;s13;s15;s15;s16;s16;s17;s18;s18;s19;s20;s21;s22;s23;s24;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/pefurazoate/octanol/CONF452/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 CONF452 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 2367.9858482769 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 -0.0594167232 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 3.075025 0.000000 2.250959 3.292933 0.000000 3.548131 4.419992 5.358543 0.000000 2.677855 3.193586 3.607136 2.287219 0.000000 3.319729 5.269470 4.731469 2.287173 2.372510 0.000000 4.648323 7.209638 6.006776 4.113789 4.538760 2.218184 0.000000 2.371157 3.326162 2.431998 3.596023 1.479524 2.864836 4.664029 0.000000 3.692230 3.654991 2.865822 4.801182 2.518581 4.164177 5.932150 1.531714 0.000000 3.399118 2.436330 4.184166 2.713019 1.484424 3.712375 5.908465 2.546351 3.030779 0.000000 1.328995 2.912012 1.212727 4.154228 2.502756 3.609620 5.078481 1.537757 2.549413 3.253442 0.000000 2.917335 4.129859 4.454013 1.221118 1.358819 1.432878 3.581940 2.491954 3.752723 2.402515 3.250706 0.000000 4.906575 4.815646 4.353473 5.085676 3.019780 4.359569 6.097767 2.546959 1.528184 3.510372 3.914000 4.071553 0.000000 3.104282 1.375383 4.024566 3.243072 2.502723 4.518247 6.566000 3.241769 3.844505 1.489081 3.243953 3.197182 4.706763 0.000000 1.457498 3.639803 2.720115 4.658149 4.101197 4.564767 5.505856 3.744796 4.919070 4.616347 2.390871 4.239833 6.249506 3.937129 0.000000 2.385409 4.312938 4.184267 4.452800 4.655499 4.785880 5.551448 4.725383 6.047100 5.060085 3.632489 4.413307 7.243963 4.258676 1.514914 0.000000 3.626774 2.234734 4.944502 3.420085 3.520744 5.110851 6.995074 4.386938 5.165406 2.621448 4.165029 3.788717 6.017602 1.359492 4.107572 3.965938 0.000000 3.760625 5.342146 5.165531 5.908382 6.150572 6.266074 6.795467 6.128819 7.366588 6.453245 4.879924 5.937847 8.647960 5.476445 2.511724 1.528562 5.003641 0.000000 4.270533 6.128119 5.158999 3.490741 3.059188 1.390852 2.260226 3.176211 4.126596 4.455373 4.197461 2.546570 3.964724 5.492444 5.550344 5.983552 6.274188 7.436380 0.000000 3.673433 6.098647 5.340510 2.903044 3.567022 1.372759 1.310773 3.938054 5.343371 4.831815 4.283396 2.477253 5.663117 5.374468 4.593146 4.529489 5.716017 5.874492 2.220327 0.000000 3.901528 2.234563 4.916259 4.689073 4.536465 6.134721 7.881041 5.056077 5.745429 3.722257 4.431308 4.927720 6.825186 2.242992 3.913245 3.813918 1.435789 4.485959 7.295944 6.627224 0.000000 3.574593 1.367859 3.965790 5.129986 4.338452 6.171073 7.957844 4.493603 4.948067 3.597130 3.742303 5.045751 6.170759 2.208539 3.613806 4.034107 2.236789 4.731687 7.172713 6.792279 1.357952 0.000000 4.950389 7.224847 5.905141 4.374340 4.290130 2.190536 1.385973 4.277073 5.285928 5.714674 5.028614 3.594612 5.185621 6.623646 6.027962 6.348629 7.284899 7.689151 1.364369 2.150647 8.241423 8.164617 0.000000 4.949423 6.369917 6.585738 6.366594 7.070370 6.990725 7.369697 7.279901 8.588899 7.292655 6.171796 6.648526 9.780892 6.291033 3.885319 2.564964 5.547174 1.504275 8.246430 6.436761 5.089596 5.660839 8.417375 0.000000 5.232589 6.608006 7.155221 5.844937 6.961644 6.711522 7.075068 7.419679 8.799572 7.152068 6.534937 6.340113 9.847106 6.249826 4.477417 2.978997 5.372217 2.539155 8.029451 6.093746 5.186395 6.000000 8.188134 1.333157 0.000000 2.748167 4.371418 2.878746 3.831376 2.087797 2.404207 3.864053 1.090458 2.126792 3.433326 2.079502 2.621872 2.763625 4.214491 4.072752 5.014961 5.259354 6.417244 2.383650 3.389054 5.965415 5.468998 3.347807 7.548427 7.666242 0.000000 3.904372 2.981643 2.982040 5.068120 2.841161 4.882336 6.788511 2.168222 1.092896 2.805035 2.808681 4.189053 2.174690 3.380946 5.002468 6.117212 4.727226 7.361601 5.041863 6.057761 5.180708 4.279843 6.246161 8.578728 8.823132 3.040767 0.000000 3.980908 4.253676 2.589119 5.664084 3.420037 4.734006 6.218319 2.119995 1.091652 4.044735 2.691689 4.552555 2.158678 4.677867 5.032301 6.323960 5.962260 7.538689 4.560226 5.779731 6.366415 5.432326 5.545343 8.860143 9.205089 2.399351 1.745241 0.000000 4.198475 3.312570 5.230112 2.413837 2.086063 3.866403 6.049484 3.417724 3.916387 1.087449 4.231019 2.502410 4.069009 2.111238 5.397431 5.601392 2.817128 7.000360 4.630942 4.955718 4.136579 4.307503 5.878995 7.660660 7.335042 4.143831 3.755098 4.974781 0.000000 4.047660 2.602903 4.268830 3.718775 2.092935 4.413114 6.604196 2.704855 2.585222 1.088735 3.556274 3.256518 2.928022 2.122427 5.257552 5.903734 3.380742 7.253535 4.896142 5.639006 4.287965 3.897416 6.218874 8.189633 8.138281 3.647206 2.134600 3.623815 1.758137 0.000000 5.131405 5.611914 4.677247 5.233681 3.359004 4.062144 5.506187 2.804780 2.175891 4.191475 4.201980 4.139485 1.094388 5.428361 6.489118 7.461793 6.681912 8.885021 3.349613 5.291355 7.537154 6.938101 4.442353 10.004767 10.046604 2.576162 3.084955 2.508101 4.671735 3.811360 0.000000 5.075771 4.727615 4.931099 4.539939 2.735564 4.199651 6.116698 2.837848 2.187177 2.981613 4.290171 3.697422 1.093462 4.348735 6.476752 7.289366 5.593906 8.742445 3.943688 5.565944 6.565360 6.087467 5.261890 9.757808 9.690976 3.175646 2.559922 3.081221 3.295926 2.411170 1.767732 0.000000 5.804241 5.367302 4.936188 6.111770 4.029173 5.449389 7.134100 3.490624 2.165148 4.294901 4.706805 5.137712 1.093193 5.413571 7.077518 8.152438 6.755323 9.508604 4.986561 6.746152 7.475737 6.711993 6.159447 10.688134 10.808012 3.746459 2.499238 2.496614 4.844712 3.509637 1.767528 1.766184 0.000000 2.077315 3.167869 2.606101 5.259477 4.473055 5.380645 6.514422 4.055181 4.974018 4.703325 2.609763 4.862891 6.406903 3.800259 1.091730 2.173647 3.973998 2.777369 6.330843 5.572099 3.455368 2.911339 6.933068 4.191206 4.919812 4.586567 4.838191 5.051460 5.563674 5.207268 6.797603 6.657308 7.120375 0.000000 2.078055 4.544982 2.777257 5.380120 4.718027 4.851506 5.422983 4.102529 5.232333 5.440885 2.717396 4.825130 6.562624 4.918444 1.092995 2.180513 5.184679 2.821794 5.665413 4.731718 4.983000 4.580994 5.952022 4.236537 4.959648 4.198062 5.458563 5.139463 6.255364 6.012920 6.667881 6.931938 7.368124 1.777938 0.000000 2.619031 5.014835 4.615100 4.152067 4.655509 4.243921 4.684030 4.797734 6.244433 5.293651 3.914278 4.132176 7.302965 4.749500 2.140419 1.094488 4.508007 2.166396 5.440874 3.726095 4.637318 4.932452 5.627209 2.832821 2.943561 4.875575 6.483858 6.535949 5.727726 6.205542 7.374990 7.325256 8.282781 3.065563 2.497094 0.000000 2.571283 3.781066 4.485826 3.923729 4.340015 4.771239 5.856175 4.699334 5.976587 4.471842 3.796832 4.104113 7.103393 3.531921 2.130511 1.093487 3.003283 2.165422 6.063526 4.686433 2.930769 3.431761 6.594040 2.823072 2.915901 5.154672 5.923452 6.420136 4.900369 5.372531 7.430294 7.002342 8.006357 2.504382 3.061770 1.763197 0.000000 4.211050 3.274145 5.800164 3.089804 3.853868 5.109795 6.918177 4.957704 5.841060 3.028065 4.896205 3.789780 6.519564 2.173534 4.725734 4.296649 1.078650 5.334098 6.335732 5.615418 2.261326 3.284148 7.291954 5.623358 5.191840 5.718786 5.507660 6.706839 2.842338 3.905797 7.107032 5.965376 7.315409 4.766995 5.786941 4.651688 3.258541 0.000000 4.045524 5.042017 5.110811 6.407992 6.420845 6.897209 7.645368 6.337428 7.419368 6.532849 4.998694 6.412968 8.781538 5.391787 2.727009 2.161004 4.903816 1.098854 8.051417 6.677952 4.094230 4.221912 8.430801 2.120635 3.226928 6.768738 7.266646 7.565386 7.147720 7.235362 9.131706 8.897597 9.560133 2.538379 3.136260 3.070896 2.522223 5.380688 0.000000 4.083887 6.019879 5.235728 6.549919 6.641782 6.551512 6.802209 6.418649 7.644273 7.119645 5.097700 6.434439 8.950944 6.253177 2.744645 2.164069 5.937017 1.098535 7.604009 6.052446 5.437116 5.504780 7.711198 2.122176 3.240400 6.569725 7.735098 7.674065 7.735707 7.873435 9.096155 9.158732 9.799895 3.098590 2.607329 2.521181 3.072066 6.312486 1.744059 0.000000 4.677390 6.073436 5.216160 3.873183 2.984770 2.163179 3.320457 3.034145 3.605252 4.260870 4.332033 2.866389 3.114049 5.482460 6.052558 6.634976 6.426025 8.117197 1.077019 3.244775 7.478303 7.247107 2.239445 9.002969 8.821153 2.342723 4.544816 4.088269 4.441589 4.477971 2.420485 3.084954 4.078454 6.701973 6.217564 6.222102 6.637858 6.553338 8.630145 8.324332 0.000000 3.561274 6.003710 5.525949 2.817631 3.908146 2.143679 2.140848 4.402453 5.894930 4.979021 4.465597 2.752568 6.380178 5.249632 4.234109 3.843553 5.341857 5.109839 3.247188 1.078577 6.172949 6.498435 3.205745 5.507732 5.072751 4.049272 6.475117 6.360984 5.070945 5.907652 6.139028 6.232153 7.468773 5.240185 4.461401 2.946486 3.972827 5.159048 5.976918 5.357496 4.222393 0.000000 4.668012 3.275288 5.762443 5.413147 5.529267 6.947148 8.559548 6.062346 6.803585 4.748520 5.333450 5.782701 7.899705 3.289755 4.411412 4.038338 2.260104 4.378565 8.173703 7.294252 1.079200 2.177649 9.042489 4.735815 4.828227 6.926883 6.242143 7.388944 5.063586 5.345106 8.594346 7.630429 8.554117 3.929345 5.450249 4.902375 3.142433 2.748880 3.887200 5.395986 8.429781 6.713777 0.000000 4.084127 2.080082 4.001428 6.118699 5.140695 6.958558 8.655333 5.036638 5.334074 4.492091 4.100090 5.930819 6.658361 3.203739 3.871965 4.465615 3.307486 4.915382 7.890716 7.550312 2.243793 1.078009 8.845423 5.943528 6.484525 5.990097 4.609348 5.636523 5.284857 4.640997 7.439381 6.712750 7.095357 2.940554 4.694554 5.454805 4.052218 4.339444 4.218283 5.573344 7.946289 7.272235 2.744681 0.000000 5.893288 8.165662 6.622204 5.415666 5.219365 3.246714 2.158059 5.071390 5.901679 6.644859 5.855764 4.622642 5.652170 7.616286 6.935350 7.320509 8.331656 8.614452 2.197748 3.175098 9.278825 9.143524 1.079196 9.358723 9.157042 4.066186 6.924777 6.044128 6.812142 7.054936 4.763095 5.812849 6.528184 7.832619 6.754126 6.583527 7.625338 8.353890 9.365514 8.553194 2.756816 4.194097 10.094711 9.785159 0.000000 5.889952 7.204312 7.349351 7.453860 8.106384 8.044223 8.330114 8.246272 9.513741 8.298988 7.056695 7.725038 10.756336 7.232213 4.703454 3.529705 6.459792 2.193874 9.275590 7.455177 5.847807 6.377423 9.400641 1.089340 2.085984 8.515898 9.471171 9.725487 8.691772 9.163593 10.989938 10.770068 11.637092 4.885605 4.935111 3.837002 3.836342 6.565117 2.500234 2.489431 10.038471 6.528280 5.367908 6.525225 10.312766 0.000000 6.300400 7.566321 8.239635 6.617749 7.914618 7.582644 7.837290 8.449014 9.835781 8.055720 7.607433 7.221502 10.843958 7.150431 5.561498 4.064598 6.172058 3.515892 8.904673 6.896503 5.988165 6.902669 9.008146 2.107857 1.085616 8.684393 9.849506 10.268982 8.149132 9.061165 11.037420 10.639220 11.814432 5.977474 6.019384 3.973011 3.948091 5.873268 4.115243 4.126325 9.721405 5.839844 5.507060 7.387118 9.961117 2.411393 0.000000 4.646858 6.066842 6.731575 4.810818 6.091223 5.781248 6.255950 6.679612 8.089791 6.307567 5.965833 5.376799 9.037583 5.533749 4.174172 2.677421 4.692444 2.836685 7.125786 5.205518 4.774383 5.636979 7.336512 2.125530 1.085507 6.914331 8.154890 8.576004 6.413054 7.333993 9.219374 8.817020 10.025431 4.731082 4.762510 2.463500 2.418336 4.408195 3.589808 3.611143 7.907436 4.178014 4.584750 6.270607 8.333400 3.074201 1.845383 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2721496 0.1915834 0.1464780 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= 1.17D-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= 708 708 708 708 708 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1165.29031635110 -1165.29031635 1 1.160430952943e+03 -7.452195478283e+03 2.758545569843e+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. PT1500.600S Wed Jan 12 13:18:17 2022 GINC-CIBELES2-329 PAULAPLA 12-Jan-2022 0 Wavefunction pefurazoate CONF452 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1165.2903164 RMSD=4.373e-09 Dipole=-1.8694873,0.0494709,0.5049112 Quadrupole=-13.8989651,21.3933941,-7.494429,-4.5069189,5.2821311,6.7480605 PG=C01 [X(C18H23N3O4)] 0 0.1892827219 -0.7205238212 0.8268419424 0 -2.7903535864 -0.4373880109 0.1215878048 0 -0.8633132545 -0.4065529517 2.7916011847 0 0.6432683007 1.2852409697 -2.064531511 0 -0.4396315067 1.7133760049 -0.0959276387 0 1.9199085266 1.8928421619 -0.2667078481 0 4.0931738112 1.7063717534 0.1363907304 0 -0.4007382258 1.5110954321 1.3691871072 0 -1.4622355357 2.3156784598 2.1255049032 0 -1.7393565293 1.5597250083 -0.7963710552 0 -0.4183494396 0.0207022481 1.7474910907 0 0.6613137396 1.5952057356 -0.8835463815 0 -1.3601078504 3.8179155331 1.8643544908 0 -2.1897098435 0.1506756025 -0.9670287073 0 0.2793687777 -2.1577262861 1.0518616345 0 0.8236543551 -2.7656016233 -0.224541854 0 -2.1045066294 -0.7494460581 -1.982282681 0 0.9038606785 -4.2886140571 -0.1220570234 0 2.2726205886 2.9936054974 0.5068445999 0 3.0649461046 1.1629479906 -0.4682282298 0 -2.6822337591 -1.9718793501 -1.499189438 0 -3.0753534276 -1.7303478199 -0.2220233164 0 3.6100040657 2.8568240466 0.7396538479 0 1.4098721733 -4.9945397327 -1.3502528972 0 1.7710412175 -4.4329877962 -2.5041695423 0 0.573465114 1.8482991482 1.7246022187 0 -2.4614944661 1.9428918038 1.8868961152 0 -1.3099972688 2.1128600315 3.1872921224 0 -1.6374975372 2.0210230526 -1.7758471469 0 -2.4871507478 2.1223846439 -0.2399890303 0 -0.3787061688 4.2023018209 2.1589429844 0 -1.511596282 4.0617507435 0.8092459507 0 -2.1166508736 4.3550825525 2.4424244674 0 -0.7189237291 -2.5307827276 1.2887503801 0 0.9351374151 -2.3300823874 1.9091243792 0 1.8140986872 -2.346689013 -0.428102101 0 0.1700115223 -2.4759142593 -1.0519149168 0 -1.6655945966 -0.5670509765 -2.9505666679 0 -0.088225175 -4.694198005 0.1203229979 0 1.5430243903 -4.5721706323 0.7251998396 0 1.5576082621 3.7519803285 0.7781296586 0 3.0583606712 0.2518593203 -1.0454657026 0 -2.784469642 -2.904243314 -2.0329658309 0 -3.5545412286 -2.3267935268 0.5374068979 0 4.2554391109 3.5194720631 1.2955092377 0 1.4745136235 -6.077873606 -1.2560705086 0 2.1225903804 -5.0389997161 -3.3334615222 0 1.7325404473 -3.3611541509 -2.6715456166 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/CONF452/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 CONF452 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 2367.9858482769 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 -0.0594167232 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 3.075025 0.000000 2.250959 3.292933 0.000000 3.548131 4.419992 5.358543 0.000000 2.677855 3.193586 3.607136 2.287219 0.000000 3.319729 5.269470 4.731469 2.287173 2.372510 0.000000 4.648323 7.209638 6.006776 4.113789 4.538760 2.218184 0.000000 2.371157 3.326162 2.431998 3.596023 1.479524 2.864836 4.664029 0.000000 3.692230 3.654991 2.865822 4.801182 2.518581 4.164177 5.932150 1.531714 0.000000 3.399118 2.436330 4.184166 2.713019 1.484424 3.712375 5.908465 2.546351 3.030779 0.000000 1.328995 2.912012 1.212727 4.154228 2.502756 3.609620 5.078481 1.537757 2.549413 3.253442 0.000000 2.917335 4.129859 4.454013 1.221118 1.358819 1.432878 3.581940 2.491954 3.752723 2.402515 3.250706 0.000000 4.906575 4.815646 4.353473 5.085676 3.019780 4.359569 6.097767 2.546959 1.528184 3.510372 3.914000 4.071553 0.000000 3.104282 1.375383 4.024566 3.243072 2.502723 4.518247 6.566000 3.241769 3.844505 1.489081 3.243953 3.197182 4.706763 0.000000 1.457498 3.639803 2.720115 4.658149 4.101197 4.564767 5.505856 3.744796 4.919070 4.616347 2.390871 4.239833 6.249506 3.937129 0.000000 2.385409 4.312938 4.184267 4.452800 4.655499 4.785880 5.551448 4.725383 6.047100 5.060085 3.632489 4.413307 7.243963 4.258676 1.514914 0.000000 3.626774 2.234734 4.944502 3.420085 3.520744 5.110851 6.995074 4.386938 5.165406 2.621448 4.165029 3.788717 6.017602 1.359492 4.107572 3.965938 0.000000 3.760625 5.342146 5.165531 5.908382 6.150572 6.266074 6.795467 6.128819 7.366588 6.453245 4.879924 5.937847 8.647960 5.476445 2.511724 1.528562 5.003641 0.000000 4.270533 6.128119 5.158999 3.490741 3.059188 1.390852 2.260226 3.176211 4.126596 4.455373 4.197461 2.546570 3.964724 5.492444 5.550344 5.983552 6.274188 7.436380 0.000000 3.673433 6.098647 5.340510 2.903044 3.567022 1.372759 1.310773 3.938054 5.343371 4.831815 4.283396 2.477253 5.663117 5.374468 4.593146 4.529489 5.716017 5.874492 2.220327 0.000000 3.901528 2.234563 4.916259 4.689073 4.536465 6.134721 7.881041 5.056077 5.745429 3.722257 4.431308 4.927720 6.825186 2.242992 3.913245 3.813918 1.435789 4.485959 7.295944 6.627224 0.000000 3.574593 1.367859 3.965790 5.129986 4.338452 6.171073 7.957844 4.493603 4.948067 3.597130 3.742303 5.045751 6.170759 2.208539 3.613806 4.034107 2.236789 4.731687 7.172713 6.792279 1.357952 0.000000 4.950389 7.224847 5.905141 4.374340 4.290130 2.190536 1.385973 4.277073 5.285928 5.714674 5.028614 3.594612 5.185621 6.623646 6.027962 6.348629 7.284899 7.689151 1.364369 2.150647 8.241423 8.164617 0.000000 4.949423 6.369917 6.585738 6.366594 7.070370 6.990725 7.369697 7.279901 8.588899 7.292655 6.171796 6.648526 9.780892 6.291033 3.885319 2.564964 5.547174 1.504275 8.246430 6.436761 5.089596 5.660839 8.417375 0.000000 5.232589 6.608006 7.155221 5.844937 6.961644 6.711522 7.075068 7.419679 8.799572 7.152068 6.534937 6.340113 9.847106 6.249826 4.477417 2.978997 5.372217 2.539155 8.029451 6.093746 5.186395 6.000000 8.188134 1.333157 0.000000 2.748167 4.371418 2.878746 3.831376 2.087797 2.404207 3.864053 1.090458 2.126792 3.433326 2.079502 2.621872 2.763625 4.214491 4.072752 5.014961 5.259354 6.417244 2.383650 3.389054 5.965415 5.468998 3.347807 7.548427 7.666242 0.000000 3.904372 2.981643 2.982040 5.068120 2.841161 4.882336 6.788511 2.168222 1.092896 2.805035 2.808681 4.189053 2.174690 3.380946 5.002468 6.117212 4.727226 7.361601 5.041863 6.057761 5.180708 4.279843 6.246161 8.578728 8.823132 3.040767 0.000000 3.980908 4.253676 2.589119 5.664084 3.420037 4.734006 6.218319 2.119995 1.091652 4.044735 2.691689 4.552555 2.158678 4.677867 5.032301 6.323960 5.962260 7.538689 4.560226 5.779731 6.366415 5.432326 5.545343 8.860143 9.205089 2.399351 1.745241 0.000000 4.198475 3.312570 5.230112 2.413837 2.086063 3.866403 6.049484 3.417724 3.916387 1.087449 4.231019 2.502410 4.069009 2.111238 5.397431 5.601392 2.817128 7.000360 4.630942 4.955718 4.136579 4.307503 5.878995 7.660660 7.335042 4.143831 3.755098 4.974781 0.000000 4.047660 2.602903 4.268830 3.718775 2.092935 4.413114 6.604196 2.704855 2.585222 1.088735 3.556274 3.256518 2.928022 2.122427 5.257552 5.903734 3.380742 7.253535 4.896142 5.639006 4.287965 3.897416 6.218874 8.189633 8.138281 3.647206 2.134600 3.623815 1.758137 0.000000 5.131405 5.611914 4.677247 5.233681 3.359004 4.062144 5.506187 2.804780 2.175891 4.191475 4.201980 4.139485 1.094388 5.428361 6.489118 7.461793 6.681912 8.885021 3.349613 5.291355 7.537154 6.938101 4.442353 10.004767 10.046604 2.576162 3.084955 2.508101 4.671735 3.811360 0.000000 5.075771 4.727615 4.931099 4.539939 2.735564 4.199651 6.116698 2.837848 2.187177 2.981613 4.290171 3.697422 1.093462 4.348735 6.476752 7.289366 5.593906 8.742445 3.943688 5.565944 6.565360 6.087467 5.261890 9.757808 9.690976 3.175646 2.559922 3.081221 3.295926 2.411170 1.767732 0.000000 5.804241 5.367302 4.936188 6.111770 4.029173 5.449389 7.134100 3.490624 2.165148 4.294901 4.706805 5.137712 1.093193 5.413571 7.077518 8.152438 6.755323 9.508604 4.986561 6.746152 7.475737 6.711993 6.159447 10.688134 10.808012 3.746459 2.499238 2.496614 4.844712 3.509637 1.767528 1.766184 0.000000 2.077315 3.167869 2.606101 5.259477 4.473055 5.380645 6.514422 4.055181 4.974018 4.703325 2.609763 4.862891 6.406903 3.800259 1.091730 2.173647 3.973998 2.777369 6.330843 5.572099 3.455368 2.911339 6.933068 4.191206 4.919812 4.586567 4.838191 5.051460 5.563674 5.207268 6.797603 6.657308 7.120375 0.000000 2.078055 4.544982 2.777257 5.380120 4.718027 4.851506 5.422983 4.102529 5.232333 5.440885 2.717396 4.825130 6.562624 4.918444 1.092995 2.180513 5.184679 2.821794 5.665413 4.731718 4.983000 4.580994 5.952022 4.236537 4.959648 4.198062 5.458563 5.139463 6.255364 6.012920 6.667881 6.931938 7.368124 1.777938 0.000000 2.619031 5.014835 4.615100 4.152067 4.655509 4.243921 4.684030 4.797734 6.244433 5.293651 3.914278 4.132176 7.302965 4.749500 2.140419 1.094488 4.508007 2.166396 5.440874 3.726095 4.637318 4.932452 5.627209 2.832821 2.943561 4.875575 6.483858 6.535949 5.727726 6.205542 7.374990 7.325256 8.282781 3.065563 2.497094 0.000000 2.571283 3.781066 4.485826 3.923729 4.340015 4.771239 5.856175 4.699334 5.976587 4.471842 3.796832 4.104113 7.103393 3.531921 2.130511 1.093487 3.003283 2.165422 6.063526 4.686433 2.930769 3.431761 6.594040 2.823072 2.915901 5.154672 5.923452 6.420136 4.900369 5.372531 7.430294 7.002342 8.006357 2.504382 3.061770 1.763197 0.000000 4.211050 3.274145 5.800164 3.089804 3.853868 5.109795 6.918177 4.957704 5.841060 3.028065 4.896205 3.789780 6.519564 2.173534 4.725734 4.296649 1.078650 5.334098 6.335732 5.615418 2.261326 3.284148 7.291954 5.623358 5.191840 5.718786 5.507660 6.706839 2.842338 3.905797 7.107032 5.965376 7.315409 4.766995 5.786941 4.651688 3.258541 0.000000 4.045524 5.042017 5.110811 6.407992 6.420845 6.897209 7.645368 6.337428 7.419368 6.532849 4.998694 6.412968 8.781538 5.391787 2.727009 2.161004 4.903816 1.098854 8.051417 6.677952 4.094230 4.221912 8.430801 2.120635 3.226928 6.768738 7.266646 7.565386 7.147720 7.235362 9.131706 8.897597 9.560133 2.538379 3.136260 3.070896 2.522223 5.380688 0.000000 4.083887 6.019879 5.235728 6.549919 6.641782 6.551512 6.802209 6.418649 7.644273 7.119645 5.097700 6.434439 8.950944 6.253177 2.744645 2.164069 5.937017 1.098535 7.604009 6.052446 5.437116 5.504780 7.711198 2.122176 3.240400 6.569725 7.735098 7.674065 7.735707 7.873435 9.096155 9.158732 9.799895 3.098590 2.607329 2.521181 3.072066 6.312486 1.744059 0.000000 4.677390 6.073436 5.216160 3.873183 2.984770 2.163179 3.320457 3.034145 3.605252 4.260870 4.332033 2.866389 3.114049 5.482460 6.052558 6.634976 6.426025 8.117197 1.077019 3.244775 7.478303 7.247107 2.239445 9.002969 8.821153 2.342723 4.544816 4.088269 4.441589 4.477971 2.420485 3.084954 4.078454 6.701973 6.217564 6.222102 6.637858 6.553338 8.630145 8.324332 0.000000 3.561274 6.003710 5.525949 2.817631 3.908146 2.143679 2.140848 4.402453 5.894930 4.979021 4.465597 2.752568 6.380178 5.249632 4.234109 3.843553 5.341857 5.109839 3.247188 1.078577 6.172949 6.498435 3.205745 5.507732 5.072751 4.049272 6.475117 6.360984 5.070945 5.907652 6.139028 6.232153 7.468773 5.240185 4.461401 2.946486 3.972827 5.159048 5.976918 5.357496 4.222393 0.000000 4.668012 3.275288 5.762443 5.413147 5.529267 6.947148 8.559548 6.062346 6.803585 4.748520 5.333450 5.782701 7.899705 3.289755 4.411412 4.038338 2.260104 4.378565 8.173703 7.294252 1.079200 2.177649 9.042489 4.735815 4.828227 6.926883 6.242143 7.388944 5.063586 5.345106 8.594346 7.630429 8.554117 3.929345 5.450249 4.902375 3.142433 2.748880 3.887200 5.395986 8.429781 6.713777 0.000000 4.084127 2.080082 4.001428 6.118699 5.140695 6.958558 8.655333 5.036638 5.334074 4.492091 4.100090 5.930819 6.658361 3.203739 3.871965 4.465615 3.307486 4.915382 7.890716 7.550312 2.243793 1.078009 8.845423 5.943528 6.484525 5.990097 4.609348 5.636523 5.284857 4.640997 7.439381 6.712750 7.095357 2.940554 4.694554 5.454805 4.052218 4.339444 4.218283 5.573344 7.946289 7.272235 2.744681 0.000000 5.893288 8.165662 6.622204 5.415666 5.219365 3.246714 2.158059 5.071390 5.901679 6.644859 5.855764 4.622642 5.652170 7.616286 6.935350 7.320509 8.331656 8.614452 2.197748 3.175098 9.278825 9.143524 1.079196 9.358723 9.157042 4.066186 6.924777 6.044128 6.812142 7.054936 4.763095 5.812849 6.528184 7.832619 6.754126 6.583527 7.625338 8.353890 9.365514 8.553194 2.756816 4.194097 10.094711 9.785159 0.000000 5.889952 7.204312 7.349351 7.453860 8.106384 8.044223 8.330114 8.246272 9.513741 8.298988 7.056695 7.725038 10.756336 7.232213 4.703454 3.529705 6.459792 2.193874 9.275590 7.455177 5.847807 6.377423 9.400641 1.089340 2.085984 8.515898 9.471171 9.725487 8.691772 9.163593 10.989938 10.770068 11.637092 4.885605 4.935111 3.837002 3.836342 6.565117 2.500234 2.489431 10.038471 6.528280 5.367908 6.525225 10.312766 0.000000 6.300400 7.566321 8.239635 6.617749 7.914618 7.582644 7.837290 8.449014 9.835781 8.055720 7.607433 7.221502 10.843958 7.150431 5.561498 4.064598 6.172058 3.515892 8.904673 6.896503 5.988165 6.902669 9.008146 2.107857 1.085616 8.684393 9.849506 10.268982 8.149132 9.061165 11.037420 10.639220 11.814432 5.977474 6.019384 3.973011 3.948091 5.873268 4.115243 4.126325 9.721405 5.839844 5.507060 7.387118 9.961117 2.411393 0.000000 4.646858 6.066842 6.731575 4.810818 6.091223 5.781248 6.255950 6.679612 8.089791 6.307567 5.965833 5.376799 9.037583 5.533749 4.174172 2.677421 4.692444 2.836685 7.125786 5.205518 4.774383 5.636979 7.336512 2.125530 1.085507 6.914331 8.154890 8.576004 6.413054 7.333993 9.219374 8.817020 10.025431 4.731082 4.762510 2.463500 2.418336 4.408195 3.589808 3.611143 7.907436 4.178014 4.584750 6.270607 8.333400 3.074201 1.845383 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2721496 0.1915834 0.1464780 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= 1.17D-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= 708 708 708 708 708 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1165.29031635111 -1165.29031635 1 1.160430952943e+03 -7.452195478283e+03 2.758545569843e+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 4.7943 258.61 0.0114 0.000 92 93 0.70002 -1165.11412908 2 Singlet-A 5.1078 242.74 0.0456 0.000 91 93 0.68840 3 Singlet-A 5.4241 228.58 0.0382 0.000 85 95 -0.10706 89 93 0.44573 89 95 -0.24773 92 94 0.10072 92 95 -0.43359 4 Singlet-A 5.4851 226.04 0.0374 0.000 89 93 0.37413 89 95 -0.18174 92 95 0.54441 5 Singlet-A 5.6713 218.62 0.2553 0.000 89 95 0.18912 92 94 0.64362 6 Singlet-A 5.7209 216.72 0.0181 0.000 83 93 -0.17567 85 93 0.16208 86 93 0.11809 87 93 0.41750 88 93 -0.34302 89 93 -0.11629 89 95 -0.12554 91 95 -0.16454 92 94 0.11792 7 Singlet-A 5.7504 215.61 0.0004 0.000 90 93 0.70452 8 Singlet-A 5.8339 212.52 0.0063 0.000 92 94 -0.11245 92 97 0.62652 92 100 -0.20933 92 101 0.10100 9 Singlet-A 5.9189 209.47 0.0367 0.000 86 93 -0.17667 87 93 0.24465 88 93 -0.14400 89 93 0.23544 89 95 0.23804 91 95 0.47881 10 Singlet-A 5.9339 208.94 0.0273 0.000 85 93 0.11945 85 95 -0.10023 86 93 0.12199 87 93 -0.10744 89 93 -0.21023 89 95 -0.37890 91 95 0.45948 92 94 0.11989 PT73343.400S Wed Jan 12 14:02:05 2022 GINC-CIBELES2-329 PAULAPLA 12-Jan-2022 0 Electronic spectrum pefurazoate CONF452 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1165.2903164 RMSD=4.443e-09 PG=C01 [X(C18H23N3O4)] 0 0.1892827219 -0.7205238212 0.8268419424 0 -2.7903535864 -0.4373880109 0.1215878048 0 -0.8633132545 -0.4065529517 2.7916011847 0 0.6432683007 1.2852409697 -2.064531511 0 -0.4396315067 1.7133760049 -0.0959276387 0 1.9199085266 1.8928421619 -0.2667078481 0 4.0931738112 1.7063717534 0.1363907304 0 -0.4007382258 1.5110954321 1.3691871072 0 -1.4622355357 2.3156784598 2.1255049032 0 -1.7393565293 1.5597250083 -0.7963710552 0 -0.4183494396 0.0207022481 1.7474910907 0 0.6613137396 1.5952057356 -0.8835463815 0 -1.3601078504 3.8179155331 1.8643544908 0 -2.1897098435 0.1506756025 -0.9670287073 0 0.2793687777 -2.1577262861 1.0518616345 0 0.8236543551 -2.7656016233 -0.224541854 0 -2.1045066294 -0.7494460581 -1.982282681 0 0.9038606785 -4.2886140571 -0.1220570234 0 2.2726205886 2.9936054974 0.5068445999 0 3.0649461046 1.1629479906 -0.4682282298 0 -2.6822337591 -1.9718793501 -1.499189438 0 -3.0753534276 -1.7303478199 -0.2220233164 0 3.6100040657 2.8568240466 0.7396538479 0 1.4098721733 -4.9945397327 -1.3502528972 0 1.7710412175 -4.4329877962 -2.5041695423 0 0.573465114 1.8482991482 1.7246022187 0 -2.4614944661 1.9428918038 1.8868961152 0 -1.3099972688 2.1128600315 3.1872921224 0 -1.6374975372 2.0210230526 -1.7758471469 0 -2.4871507478 2.1223846439 -0.2399890303 0 -0.3787061688 4.2023018209 2.1589429844 0 -1.511596282 4.0617507435 0.8092459507 0 -2.1166508736 4.3550825525 2.4424244674 0 -0.7189237291 -2.5307827276 1.2887503801 0 0.9351374151 -2.3300823874 1.9091243792 0 1.8140986872 -2.346689013 -0.428102101 0 0.1700115223 -2.4759142593 -1.0519149168 0 -1.6655945966 -0.5670509765 -2.9505666679 0 -0.088225175 -4.694198005 0.1203229979 0 1.5430243903 -4.5721706323 0.7251998396 0 1.5576082621 3.7519803285 0.7781296586 0 3.0583606712 0.2518593203 -1.0454657026 0 -2.784469642 -2.904243314 -2.0329658309 0 -3.5545412286 -2.3267935268 0.5374068979 0 4.2554391109 3.5194720631 1.2955092377 0 1.4745136235 -6.077873606 -1.2560705086 0 2.1225903804 -5.0389997161 -3.3334615222 0 1.7325404473 -3.3611541509 -2.6715456166 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/CONF452/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 CONF452 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 2367.9858482769 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 -0.0594167232 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 3.075025 0.000000 2.250959 3.292933 0.000000 3.548131 4.419992 5.358543 0.000000 2.677855 3.193586 3.607136 2.287219 0.000000 3.319729 5.269470 4.731469 2.287173 2.372510 0.000000 4.648323 7.209638 6.006776 4.113789 4.538760 2.218184 0.000000 2.371157 3.326162 2.431998 3.596023 1.479524 2.864836 4.664029 0.000000 3.692230 3.654991 2.865822 4.801182 2.518581 4.164177 5.932150 1.531714 0.000000 3.399118 2.436330 4.184166 2.713019 1.484424 3.712375 5.908465 2.546351 3.030779 0.000000 1.328995 2.912012 1.212727 4.154228 2.502756 3.609620 5.078481 1.537757 2.549413 3.253442 0.000000 2.917335 4.129859 4.454013 1.221118 1.358819 1.432878 3.581940 2.491954 3.752723 2.402515 3.250706 0.000000 4.906575 4.815646 4.353473 5.085676 3.019780 4.359569 6.097767 2.546959 1.528184 3.510372 3.914000 4.071553 0.000000 3.104282 1.375383 4.024566 3.243072 2.502723 4.518247 6.566000 3.241769 3.844505 1.489081 3.243953 3.197182 4.706763 0.000000 1.457498 3.639803 2.720115 4.658149 4.101197 4.564767 5.505856 3.744796 4.919070 4.616347 2.390871 4.239833 6.249506 3.937129 0.000000 2.385409 4.312938 4.184267 4.452800 4.655499 4.785880 5.551448 4.725383 6.047100 5.060085 3.632489 4.413307 7.243963 4.258676 1.514914 0.000000 3.626774 2.234734 4.944502 3.420085 3.520744 5.110851 6.995074 4.386938 5.165406 2.621448 4.165029 3.788717 6.017602 1.359492 4.107572 3.965938 0.000000 3.760625 5.342146 5.165531 5.908382 6.150572 6.266074 6.795467 6.128819 7.366588 6.453245 4.879924 5.937847 8.647960 5.476445 2.511724 1.528562 5.003641 0.000000 4.270533 6.128119 5.158999 3.490741 3.059188 1.390852 2.260226 3.176211 4.126596 4.455373 4.197461 2.546570 3.964724 5.492444 5.550344 5.983552 6.274188 7.436380 0.000000 3.673433 6.098647 5.340510 2.903044 3.567022 1.372759 1.310773 3.938054 5.343371 4.831815 4.283396 2.477253 5.663117 5.374468 4.593146 4.529489 5.716017 5.874492 2.220327 0.000000 3.901528 2.234563 4.916259 4.689073 4.536465 6.134721 7.881041 5.056077 5.745429 3.722257 4.431308 4.927720 6.825186 2.242992 3.913245 3.813918 1.435789 4.485959 7.295944 6.627224 0.000000 3.574593 1.367859 3.965790 5.129986 4.338452 6.171073 7.957844 4.493603 4.948067 3.597130 3.742303 5.045751 6.170759 2.208539 3.613806 4.034107 2.236789 4.731687 7.172713 6.792279 1.357952 0.000000 4.950389 7.224847 5.905141 4.374340 4.290130 2.190536 1.385973 4.277073 5.285928 5.714674 5.028614 3.594612 5.185621 6.623646 6.027962 6.348629 7.284899 7.689151 1.364369 2.150647 8.241423 8.164617 0.000000 4.949423 6.369917 6.585738 6.366594 7.070370 6.990725 7.369697 7.279901 8.588899 7.292655 6.171796 6.648526 9.780892 6.291033 3.885319 2.564964 5.547174 1.504275 8.246430 6.436761 5.089596 5.660839 8.417375 0.000000 5.232589 6.608006 7.155221 5.844937 6.961644 6.711522 7.075068 7.419679 8.799572 7.152068 6.534937 6.340113 9.847106 6.249826 4.477417 2.978997 5.372217 2.539155 8.029451 6.093746 5.186395 6.000000 8.188134 1.333157 0.000000 2.748167 4.371418 2.878746 3.831376 2.087797 2.404207 3.864053 1.090458 2.126792 3.433326 2.079502 2.621872 2.763625 4.214491 4.072752 5.014961 5.259354 6.417244 2.383650 3.389054 5.965415 5.468998 3.347807 7.548427 7.666242 0.000000 3.904372 2.981643 2.982040 5.068120 2.841161 4.882336 6.788511 2.168222 1.092896 2.805035 2.808681 4.189053 2.174690 3.380946 5.002468 6.117212 4.727226 7.361601 5.041863 6.057761 5.180708 4.279843 6.246161 8.578728 8.823132 3.040767 0.000000 3.980908 4.253676 2.589119 5.664084 3.420037 4.734006 6.218319 2.119995 1.091652 4.044735 2.691689 4.552555 2.158678 4.677867 5.032301 6.323960 5.962260 7.538689 4.560226 5.779731 6.366415 5.432326 5.545343 8.860143 9.205089 2.399351 1.745241 0.000000 4.198475 3.312570 5.230112 2.413837 2.086063 3.866403 6.049484 3.417724 3.916387 1.087449 4.231019 2.502410 4.069009 2.111238 5.397431 5.601392 2.817128 7.000360 4.630942 4.955718 4.136579 4.307503 5.878995 7.660660 7.335042 4.143831 3.755098 4.974781 0.000000 4.047660 2.602903 4.268830 3.718775 2.092935 4.413114 6.604196 2.704855 2.585222 1.088735 3.556274 3.256518 2.928022 2.122427 5.257552 5.903734 3.380742 7.253535 4.896142 5.639006 4.287965 3.897416 6.218874 8.189633 8.138281 3.647206 2.134600 3.623815 1.758137 0.000000 5.131405 5.611914 4.677247 5.233681 3.359004 4.062144 5.506187 2.804780 2.175891 4.191475 4.201980 4.139485 1.094388 5.428361 6.489118 7.461793 6.681912 8.885021 3.349613 5.291355 7.537154 6.938101 4.442353 10.004767 10.046604 2.576162 3.084955 2.508101 4.671735 3.811360 0.000000 5.075771 4.727615 4.931099 4.539939 2.735564 4.199651 6.116698 2.837848 2.187177 2.981613 4.290171 3.697422 1.093462 4.348735 6.476752 7.289366 5.593906 8.742445 3.943688 5.565944 6.565360 6.087467 5.261890 9.757808 9.690976 3.175646 2.559922 3.081221 3.295926 2.411170 1.767732 0.000000 5.804241 5.367302 4.936188 6.111770 4.029173 5.449389 7.134100 3.490624 2.165148 4.294901 4.706805 5.137712 1.093193 5.413571 7.077518 8.152438 6.755323 9.508604 4.986561 6.746152 7.475737 6.711993 6.159447 10.688134 10.808012 3.746459 2.499238 2.496614 4.844712 3.509637 1.767528 1.766184 0.000000 2.077315 3.167869 2.606101 5.259477 4.473055 5.380645 6.514422 4.055181 4.974018 4.703325 2.609763 4.862891 6.406903 3.800259 1.091730 2.173647 3.973998 2.777369 6.330843 5.572099 3.455368 2.911339 6.933068 4.191206 4.919812 4.586567 4.838191 5.051460 5.563674 5.207268 6.797603 6.657308 7.120375 0.000000 2.078055 4.544982 2.777257 5.380120 4.718027 4.851506 5.422983 4.102529 5.232333 5.440885 2.717396 4.825130 6.562624 4.918444 1.092995 2.180513 5.184679 2.821794 5.665413 4.731718 4.983000 4.580994 5.952022 4.236537 4.959648 4.198062 5.458563 5.139463 6.255364 6.012920 6.667881 6.931938 7.368124 1.777938 0.000000 2.619031 5.014835 4.615100 4.152067 4.655509 4.243921 4.684030 4.797734 6.244433 5.293651 3.914278 4.132176 7.302965 4.749500 2.140419 1.094488 4.508007 2.166396 5.440874 3.726095 4.637318 4.932452 5.627209 2.832821 2.943561 4.875575 6.483858 6.535949 5.727726 6.205542 7.374990 7.325256 8.282781 3.065563 2.497094 0.000000 2.571283 3.781066 4.485826 3.923729 4.340015 4.771239 5.856175 4.699334 5.976587 4.471842 3.796832 4.104113 7.103393 3.531921 2.130511 1.093487 3.003283 2.165422 6.063526 4.686433 2.930769 3.431761 6.594040 2.823072 2.915901 5.154672 5.923452 6.420136 4.900369 5.372531 7.430294 7.002342 8.006357 2.504382 3.061770 1.763197 0.000000 4.211050 3.274145 5.800164 3.089804 3.853868 5.109795 6.918177 4.957704 5.841060 3.028065 4.896205 3.789780 6.519564 2.173534 4.725734 4.296649 1.078650 5.334098 6.335732 5.615418 2.261326 3.284148 7.291954 5.623358 5.191840 5.718786 5.507660 6.706839 2.842338 3.905797 7.107032 5.965376 7.315409 4.766995 5.786941 4.651688 3.258541 0.000000 4.045524 5.042017 5.110811 6.407992 6.420845 6.897209 7.645368 6.337428 7.419368 6.532849 4.998694 6.412968 8.781538 5.391787 2.727009 2.161004 4.903816 1.098854 8.051417 6.677952 4.094230 4.221912 8.430801 2.120635 3.226928 6.768738 7.266646 7.565386 7.147720 7.235362 9.131706 8.897597 9.560133 2.538379 3.136260 3.070896 2.522223 5.380688 0.000000 4.083887 6.019879 5.235728 6.549919 6.641782 6.551512 6.802209 6.418649 7.644273 7.119645 5.097700 6.434439 8.950944 6.253177 2.744645 2.164069 5.937017 1.098535 7.604009 6.052446 5.437116 5.504780 7.711198 2.122176 3.240400 6.569725 7.735098 7.674065 7.735707 7.873435 9.096155 9.158732 9.799895 3.098590 2.607329 2.521181 3.072066 6.312486 1.744059 0.000000 4.677390 6.073436 5.216160 3.873183 2.984770 2.163179 3.320457 3.034145 3.605252 4.260870 4.332033 2.866389 3.114049 5.482460 6.052558 6.634976 6.426025 8.117197 1.077019 3.244775 7.478303 7.247107 2.239445 9.002969 8.821153 2.342723 4.544816 4.088269 4.441589 4.477971 2.420485 3.084954 4.078454 6.701973 6.217564 6.222102 6.637858 6.553338 8.630145 8.324332 0.000000 3.561274 6.003710 5.525949 2.817631 3.908146 2.143679 2.140848 4.402453 5.894930 4.979021 4.465597 2.752568 6.380178 5.249632 4.234109 3.843553 5.341857 5.109839 3.247188 1.078577 6.172949 6.498435 3.205745 5.507732 5.072751 4.049272 6.475117 6.360984 5.070945 5.907652 6.139028 6.232153 7.468773 5.240185 4.461401 2.946486 3.972827 5.159048 5.976918 5.357496 4.222393 0.000000 4.668012 3.275288 5.762443 5.413147 5.529267 6.947148 8.559548 6.062346 6.803585 4.748520 5.333450 5.782701 7.899705 3.289755 4.411412 4.038338 2.260104 4.378565 8.173703 7.294252 1.079200 2.177649 9.042489 4.735815 4.828227 6.926883 6.242143 7.388944 5.063586 5.345106 8.594346 7.630429 8.554117 3.929345 5.450249 4.902375 3.142433 2.748880 3.887200 5.395986 8.429781 6.713777 0.000000 4.084127 2.080082 4.001428 6.118699 5.140695 6.958558 8.655333 5.036638 5.334074 4.492091 4.100090 5.930819 6.658361 3.203739 3.871965 4.465615 3.307486 4.915382 7.890716 7.550312 2.243793 1.078009 8.845423 5.943528 6.484525 5.990097 4.609348 5.636523 5.284857 4.640997 7.439381 6.712750 7.095357 2.940554 4.694554 5.454805 4.052218 4.339444 4.218283 5.573344 7.946289 7.272235 2.744681 0.000000 5.893288 8.165662 6.622204 5.415666 5.219365 3.246714 2.158059 5.071390 5.901679 6.644859 5.855764 4.622642 5.652170 7.616286 6.935350 7.320509 8.331656 8.614452 2.197748 3.175098 9.278825 9.143524 1.079196 9.358723 9.157042 4.066186 6.924777 6.044128 6.812142 7.054936 4.763095 5.812849 6.528184 7.832619 6.754126 6.583527 7.625338 8.353890 9.365514 8.553194 2.756816 4.194097 10.094711 9.785159 0.000000 5.889952 7.204312 7.349351 7.453860 8.106384 8.044223 8.330114 8.246272 9.513741 8.298988 7.056695 7.725038 10.756336 7.232213 4.703454 3.529705 6.459792 2.193874 9.275590 7.455177 5.847807 6.377423 9.400641 1.089340 2.085984 8.515898 9.471171 9.725487 8.691772 9.163593 10.989938 10.770068 11.637092 4.885605 4.935111 3.837002 3.836342 6.565117 2.500234 2.489431 10.038471 6.528280 5.367908 6.525225 10.312766 0.000000 6.300400 7.566321 8.239635 6.617749 7.914618 7.582644 7.837290 8.449014 9.835781 8.055720 7.607433 7.221502 10.843958 7.150431 5.561498 4.064598 6.172058 3.515892 8.904673 6.896503 5.988165 6.902669 9.008146 2.107857 1.085616 8.684393 9.849506 10.268982 8.149132 9.061165 11.037420 10.639220 11.814432 5.977474 6.019384 3.973011 3.948091 5.873268 4.115243 4.126325 9.721405 5.839844 5.507060 7.387118 9.961117 2.411393 0.000000 4.646858 6.066842 6.731575 4.810818 6.091223 5.781248 6.255950 6.679612 8.089791 6.307567 5.965833 5.376799 9.037583 5.533749 4.174172 2.677421 4.692444 2.836685 7.125786 5.205518 4.774383 5.636979 7.336512 2.125530 1.085507 6.914331 8.154890 8.576004 6.413054 7.333993 9.219374 8.817020 10.025431 4.731082 4.762510 2.463500 2.418336 4.408195 3.589808 3.611143 7.907436 4.178014 4.584750 6.270607 8.333400 3.074201 1.845383 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2721496 0.1915834 0.1464780 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= 1.64D-06 NBF= 1182 NBsUse= 1181 1.00D-06 EigRej= 6.67D-07 NBFU= 1181 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1318 1318 1318 1318 1318 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1165.29670165033 -1165.36937347433 -0.072671824006 -1165.36938627254 -0.000012798210 -1165.36968135892 -0.000295086373 -1165.36972838354 -0.000047024621 -1165.36973401981 -0.000005636270 -1165.36973438089 -0.000000361085 -1165.36973441875 -0.000000037861 -1165.36973442089 -0.000000002131 -1165.36973442128 -0.000000000391 -1165.36973442136 -0.000000000081 -1165.36973442 11 1.160085399561e+03 -7.452274345972e+03 2.758890572844e+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. PT59044.100S Wed Jan 12 14:37:19 2022 GINC-CIBELES2-329 PAULAPLA 12-Jan-2022 0 Single Point pefurazoate CONF452 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1165.3697344 RMSD=3.350e-09 Dipole=-1.8405052,0.068151,0.495585 Quadrupole=-13.4327476,20.9313525,-7.4986049,-4.5299926,5.1711816,6.5569655 PG=C01 [X(C18H23N3O4)] 0 0.1892827219 -0.7205238212 0.8268419424 0 -2.7903535864 -0.4373880109 0.1215878048 0 -0.8633132545 -0.4065529517 2.7916011847 0 0.6432683007 1.2852409697 -2.064531511 0 -0.4396315067 1.7133760049 -0.0959276387 0 1.9199085266 1.8928421619 -0.2667078481 0 4.0931738112 1.7063717534 0.1363907304 0 -0.4007382258 1.5110954321 1.3691871072 0 -1.4622355357 2.3156784598 2.1255049032 0 -1.7393565293 1.5597250083 -0.7963710552 0 -0.4183494396 0.0207022481 1.7474910907 0 0.6613137396 1.5952057356 -0.8835463815 0 -1.3601078504 3.8179155331 1.8643544908 0 -2.1897098435 0.1506756025 -0.9670287073 0 0.2793687777 -2.1577262861 1.0518616345 0 0.8236543551 -2.7656016233 -0.224541854 0 -2.1045066294 -0.7494460581 -1.982282681 0 0.9038606785 -4.2886140571 -0.1220570234 0 2.2726205886 2.9936054974 0.5068445999 0 3.0649461046 1.1629479906 -0.4682282298 0 -2.6822337591 -1.9718793501 -1.499189438 0 -3.0753534276 -1.7303478199 -0.2220233164 0 3.6100040657 2.8568240466 0.7396538479 0 1.4098721733 -4.9945397327 -1.3502528972 0 1.7710412175 -4.4329877962 -2.5041695423 0 0.573465114 1.8482991482 1.7246022187 0 -2.4614944661 1.9428918038 1.8868961152 0 -1.3099972688 2.1128600315 3.1872921224 0 -1.6374975372 2.0210230526 -1.7758471469 0 -2.4871507478 2.1223846439 -0.2399890303 0 -0.3787061688 4.2023018209 2.1589429844 0 -1.511596282 4.0617507435 0.8092459507 0 -2.1166508736 4.3550825525 2.4424244674 0 -0.7189237291 -2.5307827276 1.2887503801 0 0.9351374151 -2.3300823874 1.9091243792 0 1.8140986872 -2.346689013 -0.428102101 0 0.1700115223 -2.4759142593 -1.0519149168 0 -1.6655945966 -0.5670509765 -2.9505666679 0 -0.088225175 -4.694198005 0.1203229979 0 1.5430243903 -4.5721706323 0.7251998396 0 1.5576082621 3.7519803285 0.7781296586 0 3.0583606712 0.2518593203 -1.0454657026 0 -2.784469642 -2.904243314 -2.0329658309 0 -3.5545412286 -2.3267935268 0.5374068979 0 4.2554391109 3.5194720631 1.2955092377 0 1.4745136235 -6.077873606 -1.2560705086 0 2.1225903804 -5.0389997161 -3.3334615222 0 1.7325404473 -3.3611541509 -2.6715456166