Gaussian 16 GINC-DEPAZ06 PAULAPLA Optimization pefurazoate CONF915 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-3048812/Gau-30232.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-3048812/" chk=/home/paulapla/almacen/ADAMA/censo_results/pefurazoate/octanol/CONF915/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 CONF915 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 1.3187 1.4357 1.3502 1.3495 1.2033 1.2111 1.4594 1.4632 1.3498 1.4193 1.3791 1.3635 1.2979 1.3706 1.5299 1.5292 1.0914 1.5219 1.0922 1.0912 1.4844 1.0892 1.0892 1.0893 1.0915 1.0902 1.3547 1.5128 1.0929 1.0923 1.5294 1.0939 1.0924 1.4283 1.0784 1.496 1.0939 1.0938 1.3577 1.0759 1.0788 1.3523 1.078 1.0783 1.0787 1.3275 1.0876 1.0829 1.0844 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 11 14 8 8 10 12 12 19 20 5 5 5 9 9 11 8 8 8 13 13 27 5 5 5 14 14 29 1 1 3 4 4 5 9 9 9 31 31 32 2 2 10 1 1 1 16 16 34 15 15 15 18 18 36 14 14 21 16 16 16 24 24 39 6 6 23 6 6 7 17 17 22 2 2 21 7 7 19 18 18 25 24 24 47 1 2 5 5 5 6 6 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 15 22 10 12 12 19 20 20 23 9 11 26 11 26 26 13 27 28 27 28 28 14 29 30 29 30 30 3 8 8 5 6 6 31 32 33 32 33 33 10 17 17 16 34 35 34 35 35 18 36 37 36 37 37 21 38 38 24 39 40 39 40 40 23 41 41 7 42 42 22 43 43 21 44 44 19 45 45 25 46 46 47 48 48 118.3179 107.5932 116.449 125.0544 117.506 129.2815 123.4168 106.8072 105.8004 112.5468 109.9575 108.5067 112.6178 107.0796 105.7841 112.575 107.502 111.2734 108.7795 109.7008 106.7896 112.6521 109.0034 109.5374 110.8912 108.4063 106.1361 124.3739 111.2853 124.3245 124.7664 118.5458 116.6863 112.5223 111.3126 110.1595 107.9019 107.31 107.4151 117.6392 109.9317 132.4236 107.6202 109.5267 109.3878 110.7808 111.4813 108.0282 111.4787 110.0484 109.4682 109.8416 108.8396 107.0527 106.2601 126.2865 127.4528 113.0173 107.9671 109.7912 109.1391 110.1037 106.5945 105.1706 122.9264 131.8622 111.5958 122.0648 126.3228 105.9151 127.5136 126.5695 110.2977 116.7787 132.9207 110.605 121.8812 127.5118 125.0802 115.8703 119.0476 121.5674 121.8625 116.57 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 15 15 11 11 11 22 22 14 14 10 10 10 12 12 12 8 8 8 12 12 12 8 8 10 10 19 19 20 20 12 12 20 20 12 12 19 19 23 23 20 20 5 5 5 11 11 11 26 26 26 5 5 9 9 26 26 8 8 8 27 27 27 28 28 28 5 5 29 29 30 30 2 2 10 10 1 1 1 34 34 34 35 35 35 15 15 15 36 36 36 37 37 37 14 14 38 38 16 16 39 39 40 40 6 6 41 41 17 17 43 43 18 18 46 46 1 1 1 1 1 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 19 19 19 19 21 21 21 21 24 24 24 24 11 11 15 15 15 14 14 22 22 8 8 8 8 8 8 10 10 10 10 10 10 12 12 12 12 12 12 12 12 19 19 19 19 20 20 20 20 20 20 23 23 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 17 17 17 17 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 21 21 21 21 24 24 24 24 24 24 23 23 23 23 22 22 22 22 25 25 25 25 3 8 16 34 35 10 17 21 44 9 11 26 9 11 26 14 29 30 14 29 30 4 6 4 6 4 5 4 5 23 41 23 41 7 42 7 42 6 42 19 45 13 27 28 13 27 28 13 27 28 1 3 1 3 1 3 31 32 33 31 32 33 31 32 33 2 17 2 17 2 17 21 38 21 38 18 36 37 18 36 37 18 36 37 24 39 40 24 39 40 24 39 40 22 43 22 43 25 46 25 46 25 46 7 45 7 45 2 44 2 44 47 48 47 48 1.6607 -179.7593 177.5384 57.0335 -61.1902 -179.5828 -0.3279 0.4807 179.9361 -63.8192 62.6062 177.866 104.4671 -129.1076 -13.8478 -86.8919 149.5763 33.8479 103.9078 -19.6239 -135.3524 -160.5264 19.028 7.6477 -172.7979 -128.5795 51.8371 42.2541 -137.3293 172.8924 -5.0371 0.8767 -177.0529 -174.0854 7.3091 -1.4862 179.9083 1.4273 179.9604 -0.8423 178.6752 -160.2605 -40.4809 76.1218 74.7566 -165.4638 -48.8611 -41.1101 78.6694 -164.7279 56.1365 -125.2826 -177.4781 1.1027 -60.8367 117.7441 -61.3605 59.903 178.9456 179.6025 -59.1339 59.9087 63.1266 -175.6098 -56.5673 -62.2744 118.6747 60.2025 -118.8485 176.3402 -2.7107 0.0617 179.8171 179.1674 -1.0772 -173.5316 64.3364 -53.057 -53.8205 -175.9525 66.6541 66.5154 -55.6166 -173.0101 -63.1278 176.0582 60.2234 59.1234 -61.6905 -177.5253 176.0293 55.2154 -60.6194 0.2252 179.7637 -179.5265 0.012 118.5044 -60.9968 -121.35 59.1488 -4.6739 175.8249 -0.045 -179.5284 177.6213 -1.8621 -0.4351 -179.7713 -179.9793 0.6846 -179.7993 0.159 -0.3127 179.6456 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2343.8240690875 48 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 688 RedAO= T EigKep= 2.03D-06 NBF= 688 NBsUse= 688 1.00D-06 EigRej= -1.00D+00 NBFU= 688 Berny optimization. local minimum Step number 16 out of a maximum of 258 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00230 0.00303 0.00415 0.00469 0.00478 0.00773 0.00787 0.00907 0.01098 0.01304 0.01391 0.01640 0.01746 0.01890 0.02069 0.02194 0.02283 0.02339 0.02419 0.02475 0.02530 0.02588 0.02635 0.02939 0.02995 0.03054 0.03063 0.03262 0.03403 0.03728 0.03914 0.04111 0.04770 0.04913 0.04956 0.05261 0.05331 0.05400 0.05474 0.05513 0.05535 0.05700 0.06193 0.06469 0.07232 0.08079 0.08235 0.08296 0.09516 0.10126 0.11293 0.12125 0.12237 0.12929 0.13484 0.13736 0.15267 0.15928 0.15982 0.15997 0.15999 0.16000 0.16001 0.16001 0.16005 0.16010 0.16028 0.16169 0.19047 0.19714 0.21870 0.21908 0.22016 0.22090 0.22113 0.22227 0.23362 0.23483 0.23870 0.24120 0.24763 0.24973 0.25040 0.25432 0.26316 0.27091 0.27625 0.29755 0.29808 0.30476 0.30527 0.31521 0.32450 0.33021 0.34348 0.34371 0.34374 0.34387 0.34513 0.34603 0.34618 0.34650 0.34724 0.34799 0.34859 0.34910 0.34933 0.34994 0.35070 0.35163 0.35472 0.35650 0.36135 0.36185 0.36194 0.36211 0.36239 0.36536 0.37442 0.38105 0.39881 0.41751 0.44460 0.47052 0.47388 0.47814 0.49982 0.50786 0.52654 0.54288 0.55171 0.60132 0.60342 0.61396 0.63085 0.64784 0.98941 1.02340 -3.42134605e-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 2.51580 2.75583 2.59236 2.58692 2.28964 2.31110 2.78940 2.79896 2.56132 2.71224 2.62992 2.59606 2.47639 2.61866 2.90221 2.90566 2.05677 2.89259 2.06668 2.06411 2.81433 2.05805 2.05731 2.06450 2.06876 2.06604 2.56965 2.86482 2.06313 2.06283 2.90908 2.06970 2.06670 2.71469 2.03895 2.84068 2.07207 2.07033 2.57800 2.03410 2.03847 2.56517 2.03930 2.03715 2.03944 2.51766 2.06013 2.05164 2.05465 2.05260 1.86988 2.04720 2.17886 2.04730 2.25136 2.15721 1.86489 1.84508 1.96475 1.91643 1.88266 1.96643 1.88182 1.84559 1.95740 1.87168 1.92359 1.91423 1.91800 1.87666 1.96442 1.88342 1.90443 1.93301 1.89507 1.88164 2.17110 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0.00011 0.00009 0.00014 0.00013 0.00017 0.00020 0.00019 0.00023 -0.00025 -0.00018 -0.00033 -0.00025 0.00051 0.00044 0.00049 0.00043 -0.00010 -0.00016 -0.00009 -0.00015 0.00009 0.00002 0.00008 0.00000 -0.00003 0.00005 -0.00003 -0.00003 0.00003 -0.00002 -0.00002 -0.00004 -0.00009 -0.00009 0.00002 -0.00003 -0.00003 -0.00022 -0.00025 -0.00013 -0.00016 -0.00022 -0.00025 -0.00003 -0.00001 -0.00003 0.00000 0.00003 0.00001 0.00005 0.00007 0.00005 -0.00027 -0.00021 -0.00025 -0.00019 -0.00026 -0.00020 0.00014 0.00002 0.00008 -0.00004 0.00023 0.00022 0.00024 0.00028 0.00027 0.00030 0.00029 0.00028 0.00031 0.00026 0.00025 0.00025 0.00029 0.00028 0.00028 0.00025 0.00025 0.00025 -0.00016 -0.00006 -0.00004 0.00006 -0.00001 0.00002 0.00001 0.00004 -0.00001 0.00001 0.00007 0.00008 0.00014 0.00015 0.00012 0.00005 0.00002 -0.00005 0.00004 0.00002 0.00001 -0.00001 2.51581 2.75587 2.59239 2.58694 2.28961 2.31110 2.78942 2.79900 2.56130 2.71226 2.62993 2.59601 2.47638 2.61864 2.90218 2.90564 2.05677 2.89259 2.06669 2.06411 2.81432 2.05804 2.05730 2.06450 2.06875 2.06604 2.56964 2.86483 2.06313 2.06282 2.90909 2.06970 2.06670 2.71470 2.03895 2.84068 2.07207 2.07033 2.57801 2.03410 2.03848 2.56516 2.03930 2.03715 2.03944 2.51766 2.06013 2.05164 2.05465 2.05258 1.86988 2.04718 2.17887 2.04731 2.25134 2.15723 1.86489 1.84510 1.96481 1.91643 1.88268 1.96646 1.88174 1.84557 1.95740 1.87167 1.92365 1.91419 1.91801 1.87664 1.96445 1.88343 1.90438 1.93300 1.89510 1.88162 2.17111 1.93723 2.17475 2.17840 2.06685 2.03793 1.94748 1.93779 1.92485 1.88817 1.88115 1.88213 2.04251 1.91607 2.32459 1.86693 1.88836 1.89140 1.94963 1.96560 1.89939 1.95112 1.91193 1.89591 1.92108 1.90627 1.87581 1.86063 2.19570 2.22675 1.97582 1.88109 1.91339 1.90200 1.92066 1.86731 1.83762 2.12587 2.31943 1.94640 2.12184 2.21486 1.85449 2.22411 2.20452 1.92367 2.02458 2.33493 1.93040 2.12360 2.22914 2.18690 2.01689 2.07933 2.12307 2.12114 2.03897 0.06653 -3.08955 3.04416 0.94131 -1.11547 -3.13950 -0.00326 0.00743 -3.13669 -1.13891 1.06710 3.07034 1.84798 -2.22919 -0.22595 -1.53871 2.60624 0.56623 1.74569 -0.39255 -2.43256 -2.82067 0.31909 0.16621 -2.97721 -2.22840 0.91491 0.74350 -2.39639 3.01001 -0.11022 0.01593 -3.10430 -3.03025 0.12509 -0.02625 3.12910 0.02478 -3.13147 -0.01419 3.11799 -2.82823 -0.72580 1.31202 1.27609 -2.90467 -0.86685 -0.75374 1.34868 -2.89668 1.02878 -2.12734 -3.04934 0.07773 -0.99802 2.12906 -1.06126 1.04659 3.13173 -3.13885 -1.03100 1.05414 1.08486 -3.09047 -1.00533 -1.07550 2.07299 1.03458 -2.10012 3.09742 -0.03727 -0.00183 3.12454 3.13323 -0.02359 -3.04120 1.10774 -0.93650 -0.97791 -3.11215 1.12680 1.16588 -0.96836 -3.01259 -1.12834 3.05000 1.02346 1.00065 -1.10419 -3.13073 3.05619 0.95134 -1.07520 0.00624 3.13649 -3.11977 0.01047 2.09180 -1.03804 -2.09845 1.05489 -0.05599 3.09736 -0.00147 -3.13293 3.11534 -0.01611 -0.00844 3.13630 -3.13886 0.00589 -3.13939 0.00391 -0.00993 3.13336 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000004 0.001667 0.000364 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.700621e-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 1.3313 1.4583 1.3718 1.3689 1.2116 1.223 1.4761 1.4811 1.3554 1.4353 1.3917 1.3738 1.3104 1.3857 1.5358 1.5376 1.0884 1.5307 1.0936 1.0923 1.4893 1.0891 1.0887 1.0925 1.0947 1.0933 1.3598 1.516 1.0918 1.0916 1.5394 1.0952 1.0937 1.4366 1.079 1.5032 1.0965 1.0956 1.3642 1.0764 1.0787 1.3574 1.0791 1.078 1.0792 1.3323 1.0902 1.0857 1.0873 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 11 14 8 8 10 12 12 19 20 5 5 5 9 9 11 8 8 8 13 13 27 5 5 5 14 14 29 1 1 3 4 4 5 9 9 9 31 31 32 2 2 10 1 1 1 16 16 34 15 15 15 18 18 36 14 14 21 16 16 16 24 24 39 6 6 23 6 6 7 17 17 22 2 2 21 7 7 19 18 18 25 24 24 47 1 2 5 5 5 6 6 6 7 8 8 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110.0461 106.9899 105.2876 121.8041 132.8936 111.5202 121.5706 126.9037 106.2542 127.4328 126.3095 110.2185 116.0014 133.7799 110.6054 121.6737 127.7183 125.3005 115.5592 119.137 121.643 121.5321 116.8248 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 15 15 11 11 11 22 22 14 14 10 10 10 12 12 12 8 8 8 12 12 12 8 8 10 10 19 19 20 20 12 12 20 20 12 12 19 19 23 23 20 20 5 5 5 11 11 11 26 26 26 5 5 9 9 26 26 8 8 8 27 27 27 28 28 28 5 5 29 29 30 30 2 2 10 10 1 1 1 34 34 34 35 35 35 15 15 15 36 36 36 37 37 37 14 14 38 38 16 16 39 39 40 40 6 6 41 41 17 17 43 43 18 18 46 1 1 1 1 1 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 19 19 19 19 21 21 21 21 24 24 24 11 11 15 15 15 14 14 22 22 8 8 8 8 8 8 10 10 10 10 10 10 12 12 12 12 12 12 12 12 19 19 19 19 20 20 20 20 20 20 23 23 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 17 17 17 17 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 21 21 21 21 24 24 24 24 24 24 23 23 23 23 22 22 22 22 25 25 25 3 8 16 34 35 10 17 21 44 9 11 26 9 11 26 14 29 30 14 29 30 4 6 4 6 4 5 4 5 23 41 23 41 7 42 7 42 6 42 19 45 13 27 28 13 27 28 13 27 28 1 3 1 3 1 3 31 32 33 31 32 33 31 32 33 2 17 2 17 2 17 21 38 21 38 18 36 37 18 36 37 18 36 37 24 39 40 24 39 40 24 39 40 22 43 22 43 25 46 25 46 25 46 7 45 7 45 2 44 2 44 47 48 47 3.8125 -177.016 174.4139 53.9328 -63.9125 -179.8793 -0.183 0.4282 -179.7205 -65.2607 61.1299 175.9083 105.8798 -127.7296 -12.9513 -88.1694 149.3193 32.4328 100.0088 -22.5025 -139.3889 -161.598 18.2929 9.542 -170.5671 -127.7069 52.395 42.5709 -137.3272 172.4665 -6.306 0.9178 -177.8548 -173.6261 7.1661 -1.5084 179.2839 1.4215 -179.4226 -0.8112 178.6493 -162.047 -41.584 75.1746 73.1168 -166.4202 -49.6616 -43.1876 77.2754 -165.966 58.9573 -121.8733 -174.7066 4.4628 -57.1693 122.0001 -60.8038 59.9656 179.4364 -179.843 -59.0737 60.3972 62.1555 -177.0751 -57.6043 -61.6063 118.7856 59.2912 -120.3169 177.4838 -2.1243 -0.1129 179.0217 179.5161 -1.3492 -174.261 63.4564 -53.6713 -56.046 -178.3285 64.5438 66.7836 -55.499 -172.6267 -64.664 174.7379 58.6254 57.3168 -63.2813 -179.3938 175.0921 54.494 -61.6185 0.3667 179.7108 -178.7477 0.5965 119.8517 -59.4764 -120.2332 60.4388 -3.2072 177.4648 -0.0884 -179.5081 178.4877 -0.932 -0.4909 179.6942 -179.8446 0.3405 -179.8759 0.2229 -0.5698 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0572691119 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 3.314937 0.000000 2.231299 4.495164 0.000000 4.639550 3.551955 5.686156 0.000000 2.791697 2.983759 3.430145 2.270032 0.000000 3.803539 4.436214 5.081798 2.263647 2.357335 0.000000 5.516630 6.522318 6.808412 4.058231 4.508476 2.201456 0.000000 2.354067 3.972493 2.421073 3.597910 1.459441 2.855514 4.670200 0.000000 3.703037 5.090937 2.827352 4.377792 2.486557 3.893658 5.469657 1.529930 0.000000 3.421656 2.426082 3.652658 2.737171 1.463165 3.694463 5.872033 2.484561 3.058965 0.000000 1.318716 3.761644 1.203288 4.650127 2.447860 3.931809 5.712840 1.529220 2.545336 2.997108 0.000000 3.626300 3.421373 4.676115 1.211125 1.349766 1.419305 3.547294 2.492927 3.457936 2.405605 3.590214 0.000000 4.344592 6.399696 3.206534 5.654727 3.808756 4.688299 5.803332 2.538632 1.521918 4.543532 3.197935 4.639474 0.000000 3.104259 1.350160 3.603214 3.645516 2.453013 4.495109 6.684662 3.255550 4.097942 1.484403 3.064708 3.341335 5.452028 0.000000 1.435727 3.839268 2.692980 5.905187 4.141006 5.146838 6.739660 3.709071 4.909332 4.499621 2.365706 4.977926 5.400551 3.775341 0.000000 2.380101 3.977056 4.165490 6.144807 4.835894 5.369850 6.768174 4.704061 6.082747 5.258051 3.621831 5.348739 6.634264 4.402894 1.512819 0.000000 3.477865 2.214773 3.491260 4.996051 3.590477 5.706424 7.871987 4.015385 4.682830 2.598433 3.376239 4.631187 5.893621 1.354706 3.694979 4.470362 0.000000 3.748984 4.977871 5.139556 7.558389 6.255852 6.892729 8.242443 6.100175 7.393455 6.496703 4.861585 6.824190 7.883726 5.438571 2.514334 1.529362 5.194877 0.000000 3.346173 4.721446 4.949285 3.454247 3.066797 1.379126 2.243093 3.145476 4.401416 4.441780 3.791364 2.528833 4.920059 4.917019 4.517854 4.558101 5.972136 6.057253 0.000000 5.114184 5.675955 6.269896 2.862091 3.532204 1.363505 1.297908 3.952804 4.686447 4.800594 5.167399 2.450537 5.297309 5.746536 6.449251 6.617741 6.994993 8.133361 2.201955 0.000000 3.887792 2.217247 4.404133 5.648104 4.527333 6.333331 8.427735 5.031134 5.926213 3.698803 4.218765 5.364583 7.079199 2.226859 3.702655 4.056303 1.428321 4.473644 6.416218 7.650209 0.000000 3.767155 1.349547 4.891498 4.884431 4.193613 5.628244 7.645096 4.956941 6.072258 3.571227 4.370885 4.724065 7.289000 2.178462 3.779523 3.734185 2.219939 4.345375 5.702203 6.900469 1.352305 0.000000 4.586470 6.023287 6.092630 4.321916 4.282718 2.173776 1.370563 4.264490 5.318807 5.690169 4.991436 3.565656 5.591920 6.255960 5.670463 5.599029 7.328189 7.033473 1.357686 2.128786 7.758130 6.997828 0.000000 4.374856 6.250085 5.384208 8.627556 7.108189 7.690931 8.866777 6.664957 7.832442 7.457347 5.322726 7.762194 8.053156 6.512497 3.040556 2.523155 6.172540 1.496035 6.730068 8.885617 5.616901 5.687518 7.585854 0.000000 5.079094 6.942093 5.586116 9.503702 7.808961 8.651111 9.923647 7.258623 8.256644 8.017419 5.801869 8.618741 8.397705 7.028467 3.672598 3.575408 6.455522 2.506653 7.765823 9.880958 5.930985 6.278088 8.669482 1.327533 0.000000 2.582123 4.619271 3.055402 3.792306 2.081449 2.368357 3.826379 1.091441 2.124332 3.396602 2.106601 2.594914 2.604223 4.136982 3.944466 4.762911 4.958229 6.219102 2.397383 3.335711 5.832876 5.608872 3.347440 6.689176 7.392603 0.000000 4.469469 5.375922 3.875228 3.950192 2.571518 3.700360 5.170912 2.130412 1.092202 3.144128 3.451042 3.214966 2.139948 4.446319 5.774878 6.825387 5.220369 8.202094 4.499377 4.255310 6.481202 6.499100 5.296002 8.739412 9.237228 2.548394 0.000000 3.982184 5.023780 2.659883 4.833125 2.893198 4.737677 6.473234 2.177774 1.091163 2.932137 2.730902 4.049296 2.150934 3.841244 5.014350 6.296238 4.182948 7.485861 5.271234 5.614557 5.529231 5.887601 6.292419 7.939438 8.225562 3.035684 1.752725 0.000000 4.388384 2.738995 4.733978 2.297461 2.089252 3.890187 5.992277 3.343490 3.775715 1.089163 4.051864 2.476025 5.290082 2.131380 5.473614 6.077621 3.283752 7.313193 4.860673 4.807190 4.249024 3.952671 6.015429 8.369913 8.979157 4.133038 3.563329 3.681092 0.000000 3.840151 3.315299 3.395466 3.593192 2.095968 4.397479 6.497181 2.582812 2.611505 1.089184 3.062483 3.200290 4.083744 2.100187 4.855280 5.847491 2.742836 7.020010 5.144420 5.426154 4.078269 4.276238 6.352738 7.844235 8.255236 3.622492 2.755130 2.153778 1.741261 0.000000 4.070645 6.505691 2.658394 6.293719 4.245372 5.224695 6.366462 2.833524 2.184714 4.918973 2.940506 5.206916 1.089338 5.565858 4.894228 6.211782 5.804184 7.335364 5.211590 5.972732 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1.076397 3.244326 5.590806 4.933792 2.240240 5.675638 6.735162 2.393330 4.756169 5.146084 4.855547 4.968176 5.026294 4.658422 6.024983 4.305697 3.961989 3.017709 3.312168 5.929761 5.295670 5.565833 0.000000 5.878112 6.000001 6.882898 2.811109 3.887983 2.145362 2.139753 4.463664 4.969398 4.999629 5.813138 2.749834 5.695986 6.063081 7.276511 7.489531 7.366303 9.010645 3.248309 1.078712 8.065869 7.299747 3.204669 9.853516 10.848982 3.994764 4.319339 5.827725 4.789349 5.592201 6.490034 5.178686 6.302176 7.800686 7.812504 7.206898 7.041340 7.907601 9.279452 9.419902 4.222406 0.000000 4.671391 3.277082 5.037071 6.681779 5.580278 7.310000 9.362234 6.002805 6.896711 4.746282 5.033945 6.399256 7.948108 3.289595 4.122021 4.336860 2.261157 4.354557 7.270980 8.647665 1.079149 2.177618 8.596194 5.465370 5.646888 6.760848 7.519931 6.441733 5.305401 5.025972 7.631699 8.573965 8.677362 3.201691 4.949399 5.409804 3.921695 2.750592 4.858398 3.465475 6.438953 9.124267 0.000000 4.477622 2.080869 5.866642 5.244583 4.963429 5.952539 7.791102 5.812120 7.061662 4.496112 5.269359 5.205196 8.239448 3.200134 4.345663 3.848486 3.306294 4.273902 5.900411 7.156116 2.242688 1.078012 7.093374 5.749315 6.491602 6.291808 7.444348 6.971307 4.756932 5.298627 8.148281 8.571925 9.120847 4.019011 5.411205 4.632010 2.872715 4.338709 4.290891 3.882513 5.210600 7.649374 2.743834 0.000000 5.005382 6.708057 6.660495 5.395487 5.253094 3.246810 2.157665 5.080811 6.166149 6.660337 5.586558 4.624510 6.273151 7.055088 5.937211 5.698025 8.028500 7.034947 2.197102 3.174175 8.313382 7.537546 1.079224 7.470105 8.613476 4.105454 6.239731 7.131959 7.043914 7.320091 6.480413 5.517233 7.222813 6.901192 6.133846 4.871484 5.680402 8.641938 7.144596 7.854487 2.757905 4.192799 9.149328 7.638400 0.000000 4.664682 6.847479 5.859993 8.856831 7.432513 7.665591 8.571439 6.920661 8.125508 7.952599 5.681761 7.948166 8.197990 7.128455 3.512216 2.865820 6.900191 2.205049 6.545333 8.762951 6.423965 6.399365 7.219772 1.090175 2.092331 6.768020 9.001747 8.354908 8.857867 8.348570 7.479941 8.237569 9.188592 4.112321 3.141660 2.666114 3.838600 7.284824 2.542774 3.093096 5.534897 9.756630 6.405381 6.391066 6.965929 0.000000 5.885659 8.035352 6.262816 10.415236 8.678873 9.406332 10.536781 8.005276 8.934924 8.941793 6.548559 9.476485 8.883047 8.027695 4.526558 4.491560 7.415265 3.507569 8.432110 10.593538 6.985332 7.403575 9.233453 2.114561 1.085679 8.067137 9.943431 8.921750 9.935700 9.091069 7.976825 9.143121 9.721862 4.666421 3.901492 4.711526 5.464457 7.498853 4.118934 3.732595 7.396069 11.526172 6.669586 7.563897 9.070380 2.432847 0.000000 5.336008 6.837623 5.656794 9.619502 7.935464 8.999646 10.447113 7.479541 8.426362 7.921782 5.976828 8.805420 8.658294 6.824016 3.885190 3.913756 6.031744 2.785782 8.221196 10.291888 5.455566 6.025835 9.226480 2.114780 1.087275 7.761266 9.407096 8.251610 8.867458 8.071323 7.832214 9.073566 9.484677 3.630611 3.622149 4.543547 4.669044 6.121380 3.528673 2.461191 7.151287 11.137348 4.986982 6.219861 9.258358 3.073053 1.851010 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2782540 0.1568261 0.1450127 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 708 708 708 708 708 MxSgAt= 48 MxSgA2= 48. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2327.6713796752 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 -0.0564161198 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2358.1509506872 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 -0.0613142401 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 2294.2005049382 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 -0.0551647469 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 2323.8068313536 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 -0.0562441222 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 2329.4531852022 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 -0.0571226490 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 2328.9040210337 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 -0.0568221500 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 2327.3541030914 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 -0.0567130129 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 2328.4113319080 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 -0.0568209200 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 2329.2303622896 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 -0.0569449865 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 2329.8905297424 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 -0.0570369204 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 2330.5271120336 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 -0.0570981365 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 2330.6479768109 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 -0.0571095224 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 2330.6725514098 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 -0.0571123565 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 2330.6631599404 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 -0.0571128870 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 2330.6642783205 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 -0.0571120486 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 688 RedAO= T EigKep= 2.26D-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 -1164.59955002312 -1164.81151420539 -0.211964182269 -1165.18930016542 -0.377785960033 -1165.26713476821 -0.077834602792 -1165.28375529936 -0.016620531143 -1165.28444830539 -0.000693006029 -1165.28453326097 -0.000084955583 -1165.28454091526 -0.000007654294 -1165.28454136715 -0.000000451888 -1165.28454147339 -0.000000106241 -1165.28454147669 -0.000000003296 -1165.28454147714 -0.000000000449 -1165.28454147730 -0.000000000160 -1165.28454147741 -0.000000000113 -1165.28454147730 0.000000000114 -1165.28454148 15 1.161093821258e+03 -7.403711180226e+03 2.733564154353e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4954521600 LenX= 4953476932 LenY= 4952967850 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. -2.19933506e+00 5.68068541e-01 1.01347648e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.006931792 0.001584273 -0.009518181 0.011288979 0.006872986 -0.012247085 -0.007482001 -0.004154863 0.013078399 -0.007982086 0.007617207 -0.016515251 0.000564132 0.001213486 -0.001290178 -0.001810576 -0.000970560 0.000828622 0.014021868 0.007331796 -0.001703392 0.004972493 0.001420599 0.004933896 -0.002214095 0.003679309 0.001337025 -0.009639278 0.002389566 -0.000686513 0.002553648 0.006663485 -0.001723078 0.000794024 -0.003843732 0.008865812 0.001807881 0.000635273 0.003591390 -0.004592741 0.009522242 0.009343872 -0.001517075 -0.010779409 0.002443745 0.001378025 0.001856803 -0.003160633 -0.004853408 -0.000994990 0.006026129 -0.001143753 -0.002495963 -0.001922446 0.001054560 -0.011126236 0.002589882 -0.007699014 0.013539880 -0.003480907 -0.004191529 -0.005302979 0.002685740 -0.001314039 -0.014352192 -0.007321527 0.009272794 -0.008668971 0.002548968 0.001701337 -0.000789149 -0.001098615 -0.001259515 -0.002071603 0.003626771 -0.001582116 -0.001112512 -0.000630235 0.000147426 0.000743343 -0.001712903 -0.000460423 -0.001773324 -0.000374571 0.001729277 -0.000546625 -0.001462229 0.000526511 -0.000887973 0.000694090 -0.000424446 -0.002544899 0.000075804 0.002129082 0.000466669 -0.001013580 -0.000982427 0.001686430 0.001379918 -0.000488028 0.002253149 0.000055426 -0.000000669 0.001772997 0.000538320 0.001015907 0.000912986 0.000704281 -0.001030900 0.001524788 -0.000245443 0.000468109 0.000435912 0.000560295 0.001026629 -0.000786538 -0.001389646 -0.001375957 0.000060259 0.000454713 -0.001857254 0.000211122 0.000421839 -0.001192386 -0.000540780 -0.000200688 -0.000264242 -0.000775646 -0.000050095 0.000750577 0.000712391 -0.000138290 0.000516221 -0.000343656 -0.000041602 0.001703654 0.000537241 -0.000020928 0.000906649 -0.000795226 0.001649283 -0.001903616 0.000013637 -0.000486204 0.016515251 0.004624885 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1165.28810685984 -1165.28810998261 -0.000003122775 -1165.28810997958 0.000000003036 -1165.28811002337 -0.000000043794 -1165.28811002498 -0.000000001614 -1165.28811002538 -0.000000000393 -1165.28811002532 0.000000000057 -1165.28811002534 -0.000000000021 -1165.28811002535 -0.000000000007 -1165.28811003 9 1.160429711526e+03 -7.377013945834e+03 2.720686848947e+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) PT202586.500S Wed Jan 12 07:21:37 2022 -2.28076653e+00 5.94463307e-01 1.13675301e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1165.28811 2.381E-9 7.788E-6 0.1029257,7.2781554,-7.3810811,-10.5670083,5.0905884,15.1882811 C01 [X(C18H23N3O4)] -1.2454232 -1.8369016 1.3864355 -0.000006073 0.000033307 0.000002585 0.000009711 -0.000012230 -0.000007385 0.000007918 0.000010839 -0.000015156 0.000006513 -0.000009787 -0.000007125 0.000023695 -0.000002597 -0.000014263 0.000004902 0.000011280 -0.000005278 -0.000010387 -0.000010796 0.000003374 -0.000019292 0.000003510 0.000012221 0.000013269 -0.000020763 -0.000004597 -0.000005787 -0.000007483 -0.000007228 0.000002396 -0.000015413 0.000001064 -0.000012330 0.000010192 -0.000000335 -0.000001665 -0.000003645 -0.000008006 -0.000011078 0.000015178 0.000018741 -0.000005060 -0.000025490 0.000001983 -0.000004152 0.000001998 0.000010046 0.000003107 0.000010515 -0.000011751 0.000000521 -0.000001067 0.000004495 0.000004053 -0.000000804 -0.000004366 -0.000005805 -0.000013559 0.000013461 0.000013666 -0.000007182 -0.000003753 -0.000011076 -0.000000275 -0.000002684 0.000013814 -0.000001695 0.000001769 -0.000004450 -0.000002300 0.000002777 -0.000004074 0.000001761 -0.000000625 0.000000272 0.000003864 0.000008875 0.000000220 0.000007140 -0.000002357 -0.000003140 0.000009334 -0.000000448 0.000001019 -0.000000065 -0.000000890 0.000003165 0.000008169 -0.000002834 0.000000365 0.000004490 0.000002233 -0.000001007 0.000001562 0.000000754 -0.000001302 0.000003645 -0.000001164 -0.000002136 0.000001983 0.000000613 -0.000000876 0.000005806 -0.000002478 -0.000000459 -0.000002359 -0.000001131 0.000001817 0.000000557 0.000002750 -0.000001389 -0.000000031 -0.000002218 -0.000001869 -0.000003769 0.000003977 -0.000000961 -0.000002149 -0.000000230 0.000003046 -0.000003066 0.000006573 0.000007172 0.000000438 -0.000002923 -0.000000717 0.000001774 0.000001302 0.000002272 0.000000406 -0.000002071 0.000003530 -0.000003367 -0.000001140 -0.000003537 -0.000000522 0.000004409 -0.000005071 0.000001754 0.000004621 -0.000002754 0.000000911 0.000003814 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-DEPAZ06 PAULAPLA Optimization pefurazoate CONF915 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 CONF915 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/CONF915/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 1.3313 1.4583 1.3718 1.3689 1.2116 1.223 1.4761 1.4811 1.3554 1.4353 1.3917 1.3738 1.3104 1.3857 1.5358 1.5376 1.0884 1.5307 1.0936 1.0923 1.4893 1.0891 1.0887 1.0925 1.0947 1.0933 1.3598 1.516 1.0918 1.0916 1.5394 1.0952 1.0937 1.4366 1.079 1.5032 1.0965 1.0956 1.3642 1.0764 1.0787 1.3574 1.0791 1.078 1.0792 1.3323 1.0902 1.0857 1.0873 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 11 14 8 8 10 12 12 19 20 5 5 5 9 9 11 8 8 8 13 13 27 5 5 5 14 14 29 1 1 3 4 4 5 9 9 9 31 31 32 2 2 10 1 1 1 16 16 34 15 15 15 18 18 36 14 14 21 16 16 16 24 24 39 6 6 23 6 6 7 17 17 22 2 2 21 7 7 19 18 18 25 24 24 47 1 2 5 5 5 6 6 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 15 22 10 12 12 19 20 20 23 9 11 26 11 26 26 13 27 28 27 28 28 14 29 30 29 30 30 3 8 8 5 6 6 31 32 33 32 33 33 10 17 17 16 34 35 34 35 35 18 36 37 36 37 37 21 38 38 24 39 40 39 40 40 23 41 41 7 42 42 22 43 43 21 44 44 19 45 45 25 46 46 47 48 48 117.6054 107.1361 117.2959 124.8397 117.3019 128.9934 123.5989 106.8502 105.7153 112.572 109.8036 107.8688 112.6683 107.8202 105.7444 112.151 107.2395 110.2136 109.6774 109.8935 107.5249 112.5529 107.9122 109.1158 110.7532 108.5795 107.8098 124.3951 110.9949 124.6044 124.8114 118.4222 116.7663 111.5804 111.0268 110.2862 108.1843 107.7834 107.8385 117.0283 109.7836 133.1872 106.9658 108.1941 108.3722 111.7039 112.6224 108.8264 111.7901 109.5443 108.628 110.0706 109.2202 107.4776 106.6054 125.8045 127.5838 113.2066 107.7773 109.6285 108.9765 110.0461 106.9899 105.2876 121.8041 132.8936 111.5202 121.5706 126.9037 106.2542 127.4328 126.3095 110.2185 116.0014 133.7799 110.6054 121.6737 127.7183 125.3005 115.5592 119.137 121.643 121.5321 116.8248 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 15 15 11 11 11 22 22 14 14 10 10 10 12 12 12 8 8 8 12 12 12 8 8 10 10 19 19 20 20 12 12 20 20 12 12 19 19 23 23 20 20 5 5 5 11 11 11 26 26 26 5 5 9 9 26 26 8 8 8 27 27 27 28 28 28 5 5 29 29 30 30 2 2 10 10 1 1 1 34 34 34 35 35 35 15 15 15 36 36 36 37 37 37 14 14 38 38 16 16 39 39 40 40 6 6 41 41 17 17 43 43 18 18 46 46 1 1 1 1 1 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 19 19 19 19 21 21 21 21 24 24 24 24 11 11 15 15 15 14 14 22 22 8 8 8 8 8 8 10 10 10 10 10 10 12 12 12 12 12 12 12 12 19 19 19 19 20 20 20 20 20 20 23 23 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 17 17 17 17 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 21 21 21 21 24 24 24 24 24 24 23 23 23 23 22 22 22 22 25 25 25 25 3 8 16 34 35 10 17 21 44 9 11 26 9 11 26 14 29 30 14 29 30 4 6 4 6 4 5 4 5 23 41 23 41 7 42 7 42 6 42 19 45 13 27 28 13 27 28 13 27 28 1 3 1 3 1 3 31 32 33 31 32 33 31 32 33 2 17 2 17 2 17 21 38 21 38 18 36 37 18 36 37 18 36 37 24 39 40 24 39 40 24 39 40 22 43 22 43 25 46 25 46 25 46 7 45 7 45 2 44 2 44 47 48 47 48 3.8125 -177.016 174.4139 53.9328 -63.9125 -179.8793 -0.183 0.4282 -179.7205 -65.2607 61.1299 175.9083 105.8798 -127.7296 -12.9513 -88.1694 149.3193 32.4328 100.0088 -22.5025 -139.3889 -161.598 18.2929 9.542 -170.5671 -127.7069 52.395 42.5709 -137.3272 172.4665 -6.306 0.9178 -177.8548 -173.6261 7.1661 -1.5084 179.2839 1.4215 -179.4226 -0.8112 178.6493 -162.047 -41.584 75.1746 73.1168 -166.4202 -49.6616 -43.1876 77.2754 -165.966 58.9573 -121.8733 -174.7066 4.4628 -57.1693 122.0001 -60.8038 59.9656 179.4364 -179.843 -59.0737 60.3972 62.1555 -177.0751 -57.6043 -61.6063 118.7856 59.2912 -120.3169 177.4838 -2.1243 -0.1129 179.0217 179.5161 -1.3492 -174.261 63.4564 -53.6713 -56.046 -178.3285 64.5438 66.7836 -55.499 -172.6267 -64.664 174.7379 58.6254 57.3168 -63.2813 -179.3938 175.0921 54.494 -61.6185 0.3667 179.7108 -178.7477 0.5965 119.8517 -59.4764 -120.2332 60.4388 -3.2072 177.4648 -0.0884 -179.5081 178.4877 -0.932 -0.4909 179.6942 -179.8446 0.3405 -179.8759 0.2229 -0.5698 179.5289 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00107 0.00163 0.00224 0.00236 0.00237 0.00340 0.00357 0.00482 0.00534 0.00605 0.00799 0.01083 0.01216 0.01266 0.01409 0.01483 0.01932 0.02025 0.02096 0.02412 0.02507 0.03025 0.03115 0.03174 0.03667 0.03819 0.03833 0.03901 0.03951 0.04197 0.04290 0.04548 0.04566 0.04581 0.04613 0.04791 0.04917 0.05177 0.05237 0.05572 0.05707 0.05996 0.06059 0.06278 0.06723 0.06869 0.07052 0.07836 0.08145 0.08854 0.09001 0.09659 0.09950 0.10171 0.10301 0.10457 0.10609 0.10651 0.11022 0.11148 0.11639 0.11952 0.12130 0.12955 0.13185 0.14109 0.14200 0.14956 0.15541 0.16017 0.16462 0.18252 0.18302 0.19068 0.19416 0.19584 0.20694 0.20877 0.21916 0.22326 0.22485 0.23366 0.23735 0.24111 0.24453 0.24802 0.25285 0.27855 0.27986 0.28371 0.29278 0.30164 0.30616 0.30888 0.31889 0.32260 0.32556 0.32641 0.32783 0.32959 0.33095 0.33136 0.33378 0.33496 0.33581 0.33787 0.33944 0.33977 0.34292 0.34406 0.34673 0.34804 0.35081 0.35181 0.35395 0.35456 0.35585 0.36407 0.36921 0.36979 0.37266 0.37360 0.37562 0.37740 0.39774 0.42288 0.42686 0.45248 0.45936 0.46353 0.47344 0.54318 0.57346 0.58695 0.61888 0.64127 0.78034 0.83068 Angle between quadratic step and forces= 77.47 degrees. 1 2 0.00087189 0.00000047 0.00000015 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 2.51580 2.75583 2.59236 2.58692 2.28964 2.31110 2.78940 2.79896 2.56132 2.71224 2.62992 2.59606 2.47639 2.61866 2.90221 2.90566 2.05677 2.89259 2.06668 2.06411 2.81433 2.05805 2.05731 2.06450 2.06876 2.06604 2.56965 2.86482 2.06313 2.06283 2.90908 2.06970 2.06670 2.71469 2.03895 2.84068 2.07207 2.07033 2.57800 2.03410 2.03847 2.56517 2.03930 2.03715 2.03944 2.51766 2.06013 2.05164 2.05465 2.05260 1.86988 2.04720 2.17886 2.04730 2.25136 2.15721 1.86489 1.84508 1.96475 1.91643 1.88266 1.96643 1.88182 1.84559 1.95740 1.87168 1.92359 1.91423 1.91800 1.87666 1.96442 1.88342 1.90443 1.93301 1.89507 1.88164 2.17110 1.93723 2.17476 2.17837 2.06686 2.03796 1.94744 1.93778 1.92486 1.88817 1.88117 1.88214 2.04253 1.91609 2.32456 1.86690 1.88834 1.89145 1.94960 1.96563 1.89938 1.95111 1.91191 1.89592 1.92109 1.90625 1.87584 1.86061 2.19570 2.22676 1.97583 1.88107 1.91338 1.90200 1.92067 1.86733 1.83761 2.12588 2.31943 1.94639 2.12181 2.21489 1.85449 2.22412 2.20452 1.92368 2.02461 2.33490 1.93043 2.12361 2.22911 2.18691 2.01689 2.07933 2.12307 2.12114 2.03898 0.06654 -3.08951 3.04410 0.94130 -1.11548 -3.13949 -0.00319 0.00747 -3.13671 -1.13901 1.06692 3.07018 1.84795 -2.22930 -0.22604 -1.53885 2.60611 0.56606 1.74548 -0.39274 -2.43280 -2.82042 0.31927 0.16654 -2.97696 -2.22891 0.91447 0.74300 -2.39681 3.01011 -0.11006 0.01602 -3.10415 -3.03035 0.12507 -0.02633 3.12909 0.02481 -3.13152 -0.01416 3.11802 -2.82825 -0.72578 1.31204 1.27613 -2.90458 -0.86676 -0.75377 1.34871 -2.89665 1.02900 -2.12709 -3.04921 0.07789 -0.99779 2.12930 -1.06123 1.04660 3.13176 -3.13885 -1.03103 1.05413 1.08482 -3.09054 -1.00538 -1.07523 2.07320 1.03483 -2.09993 3.09768 -0.03708 -0.00197 3.12452 3.13315 -0.02355 -3.04143 1.10752 -0.93674 -0.97819 -3.11242 1.12650 1.16559 -0.96864 -3.01290 -1.12860 3.04975 1.02321 1.00037 -1.10447 -3.13101 3.05593 0.95110 -1.07545 0.00640 3.13655 -3.11974 0.01041 2.09181 -1.03806 -2.09846 1.05486 -0.05598 3.09734 -0.00154 -3.13301 3.11520 -0.01627 -0.00857 3.13626 -3.13888 0.00594 -3.13943 0.00389 -0.00995 3.13337 -0.00001 0.00002 0.00001 -0.00000 -0.00002 -0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00002 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -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 -0.00001 -0.00000 0.00000 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 0.00001 0.00001 -0.00001 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-0.00000 -0.00006 0.00001 -0.00005 0.00006 0.00001 -0.00005 0.00003 0.00001 0.00002 0.00008 0.00010 -0.00002 0.00004 -0.00012 -0.00010 0.00002 0.00000 0.00011 -0.00007 -0.00001 -0.00005 0.00004 -0.00002 -0.00008 -0.00001 0.00008 -0.00001 0.00002 0.00005 -0.00007 0.00006 0.00001 -0.00006 0.00006 0.00000 -0.00002 -0.00001 -0.00001 -0.00002 -0.00004 -0.00003 0.00008 0.00002 -0.00003 -0.00007 0.00004 -0.00000 0.00003 0.00001 0.00002 0.00001 -0.00002 0.00001 -0.00003 0.00003 0.00002 -0.00004 -0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00000 -0.00000 0.00000 -0.00000 0.00005 -0.00005 -0.00000 -0.00003 0.00004 0.00001 -0.00002 0.00001 -0.00003 0.00001 0.00002 0.00001 0.00000 -0.00001 -0.00000 0.00001 -0.00001 -0.00028 -0.00044 0.00059 0.00054 0.00056 -0.00012 0.00003 -0.00009 -0.00005 0.00040 0.00060 0.00052 0.00062 0.00082 0.00074 0.00050 0.00050 0.00056 0.00029 0.00029 0.00035 -0.00083 -0.00085 -0.00061 -0.00063 0.00108 0.00109 0.00101 0.00102 -0.00010 -0.00028 -0.00004 -0.00023 0.00010 0.00002 0.00004 -0.00004 -0.00003 0.00006 0.00000 -0.00004 0.00053 0.00046 0.00045 0.00030 0.00022 0.00022 0.00048 0.00040 0.00040 -0.00101 -0.00117 -0.00079 -0.00095 -0.00098 -0.00114 -0.00004 -0.00001 -0.00005 -0.00001 0.00002 -0.00002 0.00010 0.00013 0.00009 -0.00061 -0.00080 -0.00061 -0.00081 -0.00058 -0.00078 0.00003 -0.00002 0.00022 0.00017 0.00006 0.00006 0.00008 0.00006 0.00006 0.00008 0.00013 0.00013 0.00015 0.00020 0.00020 0.00021 0.00022 0.00022 0.00023 0.00017 0.00017 0.00018 -0.00008 0.00000 -0.00003 0.00005 -0.00005 -0.00002 -0.00004 -0.00001 -0.00007 -0.00004 0.00003 0.00007 0.00024 0.00029 0.00011 0.00006 0.00002 -0.00002 0.00004 0.00001 0.00001 -0.00002 -0.00004 0.00011 0.00006 -0.00001 -0.00001 -0.00001 0.00000 0.00005 -0.00006 0.00008 -0.00000 -0.00007 0.00001 -0.00004 -0.00003 -0.00002 0.00002 -0.00000 0.00002 0.00001 -0.00004 -0.00001 0.00000 -0.00001 -0.00000 0.00001 -0.00002 -0.00002 -0.00000 -0.00002 0.00002 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00003 0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00006 0.00001 -0.00005 0.00006 0.00001 -0.00005 0.00003 0.00001 0.00002 0.00008 0.00010 -0.00002 0.00004 -0.00012 -0.00010 0.00002 0.00000 0.00011 -0.00007 -0.00001 -0.00005 0.00004 -0.00002 -0.00008 -0.00001 0.00008 -0.00001 0.00002 0.00005 -0.00007 0.00006 0.00001 -0.00006 0.00006 0.00000 -0.00002 -0.00001 -0.00001 -0.00002 -0.00004 -0.00003 0.00008 0.00002 -0.00003 -0.00007 0.00004 -0.00000 0.00003 0.00001 0.00002 0.00001 -0.00002 0.00001 -0.00003 0.00003 0.00002 -0.00004 -0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00000 -0.00000 0.00000 -0.00000 0.00005 -0.00005 -0.00000 -0.00003 0.00004 0.00001 -0.00002 0.00001 -0.00003 0.00001 0.00002 0.00001 0.00000 -0.00001 -0.00000 0.00001 -0.00001 -0.00028 -0.00044 0.00059 0.00054 0.00056 -0.00012 0.00003 -0.00009 -0.00005 0.00040 0.00060 0.00052 0.00062 0.00082 0.00074 0.00050 0.00050 0.00056 0.00029 0.00029 0.00035 -0.00083 -0.00085 -0.00061 -0.00063 0.00108 0.00109 0.00101 0.00102 -0.00010 -0.00028 -0.00004 -0.00023 0.00010 0.00002 0.00004 -0.00004 -0.00003 0.00006 0.00000 -0.00004 0.00053 0.00046 0.00045 0.00030 0.00022 0.00022 0.00048 0.00040 0.00040 -0.00101 -0.00117 -0.00079 -0.00095 -0.00098 -0.00114 -0.00004 -0.00001 -0.00005 -0.00001 0.00002 -0.00002 0.00010 0.00013 0.00009 -0.00061 -0.00080 -0.00061 -0.00081 -0.00058 -0.00078 0.00003 -0.00002 0.00022 0.00017 0.00006 0.00006 0.00008 0.00006 0.00006 0.00008 0.00013 0.00013 0.00015 0.00020 0.00020 0.00021 0.00022 0.00022 0.00023 0.00017 0.00017 0.00018 -0.00008 0.00000 -0.00003 0.00005 -0.00005 -0.00002 -0.00004 -0.00001 -0.00007 -0.00004 0.00003 0.00007 0.00024 0.00029 0.00011 0.00006 0.00002 -0.00002 0.00004 0.00001 0.00001 -0.00002 2.51576 2.75594 2.59243 2.58691 2.28963 2.31110 2.78940 2.79901 2.56126 2.71232 2.62992 2.59598 2.47640 2.61862 2.90218 2.90564 2.05679 2.89259 2.06670 2.06412 2.81430 2.05804 2.05731 2.06449 2.06876 2.06605 2.56963 2.86480 2.06313 2.06281 2.90910 2.06970 2.06670 2.71471 2.03895 2.84068 2.07207 2.07033 2.57802 2.03410 2.03848 2.56516 2.03930 2.03715 2.03944 2.51766 2.06013 2.05164 2.05465 2.05254 1.86989 2.04715 2.17892 2.04732 2.25131 2.15724 1.86490 1.84510 1.96484 1.91653 1.88265 1.96647 1.88169 1.84549 1.95743 1.87169 1.92370 1.91416 1.91799 1.87661 1.96445 1.88341 1.90435 1.93300 1.89515 1.88163 2.17112 1.93727 2.17469 2.17843 2.06686 2.03789 1.94750 1.93779 1.92483 1.88817 1.88117 1.88211 2.04249 1.91605 2.32463 1.86693 1.88831 1.89139 1.94964 1.96563 1.89941 1.95112 1.91193 1.89593 1.92107 1.90626 1.87580 1.86064 2.19572 2.22671 1.97583 1.88108 1.91339 1.90199 1.92067 1.86730 1.83762 2.12588 2.31943 1.94639 2.12186 2.21484 1.85448 2.22409 2.20456 1.92368 2.02459 2.33491 1.93040 2.12361 2.22913 2.18691 2.01689 2.07933 2.12307 2.12115 2.03897 0.06626 -3.08995 3.04468 0.94185 -1.11492 -3.13961 -0.00316 0.00738 -3.13677 -1.13861 1.06751 3.07069 1.84858 -2.22848 -0.22530 -1.53835 2.60661 0.56662 1.74577 -0.39245 -2.43244 -2.82125 0.31842 0.16593 -2.97759 -2.22783 0.91556 0.74401 -2.39579 3.01001 -0.11034 0.01598 -3.10438 -3.03024 0.12510 -0.02628 3.12906 0.02478 -3.13146 -0.01416 3.11798 -2.82772 -0.72532 1.31250 1.27643 -2.90436 -0.86654 -0.75329 1.34911 -2.89626 1.02799 -2.12826 -3.05000 0.07694 -0.99877 2.12817 -1.06127 1.04659 3.13170 -3.13887 -1.03101 1.05411 1.08492 -3.09041 -1.00529 -1.07584 2.07240 1.03422 -2.10073 3.09710 -0.03785 -0.00194 3.12450 3.13336 -0.02338 -3.04137 1.10758 -0.93666 -0.97813 -3.11236 1.12658 1.16572 -0.96851 -3.01276 -1.12840 3.04995 1.02341 1.00059 -1.10424 -3.13078 3.05610 0.95127 -1.07526 0.00632 3.13655 -3.11977 0.01047 2.09175 -1.03808 -2.09851 1.05484 -0.05605 3.09730 -0.00152 -3.13293 3.11544 -0.01598 -0.00846 3.13632 -3.13886 0.00592 -3.13938 0.00390 -0.00993 3.13335 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000004 0.003690 0.000872 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -3.558983e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2330.6642783205 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 -0.0571120486 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 3.410487 0.000000 2.250070 4.557430 0.000000 4.671810 3.475047 5.703992 0.000000 2.831425 2.993502 3.437433 2.285908 0.000000 3.788869 4.377761 5.105601 2.286167 2.376808 0.000000 5.491610 6.461070 6.858666 4.096597 4.547480 2.219302 0.000000 2.367161 4.018969 2.438915 3.629899 1.476087 2.873322 4.705688 0.000000 3.722188 5.160872 2.850199 4.427316 2.505550 3.929066 5.528142 1.535784 0.000000 3.477608 2.440630 3.650371 2.757333 1.481147 3.726995 5.927064 2.525440 3.116940 0.000000 1.331306 3.833538 1.211624 4.675595 2.465962 3.940598 5.734562 1.537609 2.557938 3.024718 0.000000 3.642176 3.367508 4.687473 1.222984 1.355393 1.435255 3.581593 2.510344 3.489558 2.423327 3.602822 0.000000 4.328479 6.464394 3.220917 5.722645 3.837203 4.740384 5.885499 2.544484 1.530694 4.602433 3.189743 4.687129 0.000000 3.178808 1.371819 3.633621 3.622732 2.470587 4.487418 6.690095 3.308456 4.178625 1.489282 3.119106 3.326941 5.525846 0.000000 1.458323 3.909578 2.708411 5.929095 4.175951 5.153504 6.744122 3.738884 4.943334 4.522922 2.387124 4.996284 5.407579 3.803563 0.000000 2.390646 4.005373 4.180536 6.148939 4.861499 5.356741 6.743630 4.726418 6.110789 5.267556 3.638367 5.351789 6.640470 4.398408 1.515998 0.000000 3.536391 2.234660 3.535767 4.981483 3.617765 5.700555 7.877178 4.083540 4.799262 2.615138 3.436878 4.624867 5.998947 1.359801 3.686497 4.414589 0.000000 3.777783 4.999229 5.170402 7.554715 6.283947 6.885375 8.224621 6.136045 7.437405 6.498837 4.894326 6.827029 7.909534 5.423943 2.529954 1.539417 5.120520 0.000000 3.300577 4.659301 4.970403 3.481329 3.093748 1.391692 2.260963 3.165185 4.437556 4.469914 3.791124 2.551560 4.966148 4.899794 4.502767 4.521443 5.943048 6.030371 0.000000 5.103743 5.617117 6.312053 2.892806 3.561316 1.373774 1.310447 3.981740 4.737069 4.850087 5.188341 2.475764 5.372519 5.751815 6.462803 6.606104 7.006723 8.127187 2.220913 0.000000 3.961354 2.236302 4.479064 5.605871 4.553629 6.296479 8.385496 5.098846 6.039939 3.720967 4.295839 5.338606 7.181970 2.242596 3.720131 4.002872 1.436554 4.396722 6.353170 7.621006 0.000000 3.863129 1.368942 4.973920 4.822049 4.219398 5.572602 7.574165 5.019735 6.168364 3.599190 4.456190 4.684806 7.375236 2.205115 3.843266 3.734285 2.235604 4.331155 5.627809 6.842289 1.357431 0.000000 4.537812 5.956394 6.127973 4.356631 4.317200 2.190677 1.385733 4.291941 5.366830 5.730758 4.998102 3.596241 5.655668 6.245633 5.653560 5.554351 7.306915 6.997688 1.364218 2.149708 7.692305 6.913142 0.000000 4.422823 6.306700 5.465813 8.661149 7.174889 7.719251 8.881155 6.740963 7.919362 7.500950 5.393964 7.802625 8.120668 6.542098 3.079975 2.540316 6.152509 1.503223 6.735585 8.915021 5.595031 5.712971 7.579461 0.000000 5.158206 7.039330 5.703820 9.566601 7.905721 8.709096 9.968883 7.368243 8.381771 8.092106 5.906543 8.688519 8.501880 7.095635 3.734634 3.606709 6.479715 2.519779 7.797854 9.942486 5.961576 6.351537 8.690511 1.332289 0.000000 2.562458 4.626060 3.091082 3.807313 2.085511 2.369779 3.851398 1.088397 2.136897 3.423745 2.111176 2.596807 2.631427 4.162487 3.965313 4.772297 4.998462 6.247034 2.409578 3.349434 5.864244 5.629405 3.369534 6.760967 7.498197 0.000000 4.489146 5.436164 3.897048 4.007795 2.589766 3.736095 5.229082 2.133127 1.093639 3.214153 3.464084 3.250042 2.160194 4.528128 5.809455 6.852135 5.339644 8.242872 4.536340 4.306076 6.591279 6.586418 5.344705 8.821572 9.358023 2.548934 0.000000 4.000044 5.094042 2.660050 4.862030 2.888389 4.757639 6.521915 2.170471 1.092282 2.963822 2.731280 4.060201 2.161930 3.914035 5.035985 6.311679 4.305215 7.516133 5.290303 5.654572 5.653527 5.990530 6.326829 8.015661 8.343326 3.038229 1.763105 0.000000 4.442257 2.739031 4.729692 2.308020 2.090961 3.912458 6.036721 3.368640 3.817039 1.089074 4.074175 2.482167 5.340066 2.133891 5.500794 6.091843 3.303350 7.318609 4.882752 4.844677 4.269539 3.972460 6.048818 8.413331 9.053457 4.143934 3.617972 3.701811 0.000000 3.863534 3.335743 3.356892 3.636598 2.105976 4.443109 6.574511 2.612311 2.678626 1.088679 3.059536 3.230815 4.147240 2.106270 4.841897 5.825316 2.767333 6.990417 5.175804 5.500504 4.108632 4.309884 6.404304 7.858357 8.300934 3.649831 2.852674 2.194104 1.759712 0.000000 4.022100 6.544142 2.646871 6.332578 4.248505 5.256656 6.436727 2.820216 2.183274 4.940232 2.901807 5.228683 1.092486 5.603794 4.868902 6.189428 5.869646 7.335270 5.237711 6.032626 6.973552 7.285526 5.984604 7.392481 7.666500 2.934610 3.078693 2.534082 5.819761 4.477686 0.000000 4.538626 6.823575 3.908251 5.702091 4.056630 4.368340 5.140742 2.806288 2.178069 5.092058 3.623918 4.632916 1.094740 6.053756 5.697000 6.773320 6.671870 8.112198 4.502735 4.801660 7.764581 7.795866 4.963642 8.297311 8.796077 2.452058 2.505015 3.076236 5.759237 4.826673 1.771570 0.000000 5.357473 7.287137 4.006047 6.412732 4.644740 5.615960 6.680927 3.490899 2.167666 5.236878 4.151884 5.480980 1.093300 6.248942 6.389502 7.674710 6.664729 8.904921 5.965453 6.122912 7.933551 8.210260 6.591159 9.083802 9.378751 3.661108 2.501610 2.486533 5.882241 4.618965 1.765907 1.768349 0.000000 2.076752 3.653843 2.630830 6.131497 4.338994 5.729572 7.517340 4.034253 5.083126 4.320858 2.619996 5.308121 5.688730 3.384028 1.091760 2.171254 2.915871 2.767402 5.285807 7.084239 2.918887 3.378279 6.522284 3.421662 3.793949 4.515592 5.964010 4.942031 5.302588 4.530690 5.144075 6.158070 6.578226 0.000000 2.078893 4.966942 2.718943 6.745235 4.851258 5.721183 7.119340 4.107714 5.138140 5.305975 2.691295 5.715894 5.294386 4.731493 1.091600 2.182418 4.533109 2.865258 4.956828 6.959642 4.661147 4.909148 5.974480 2.845167 3.315385 4.216268 6.095986 5.257337 6.333681 5.478622 4.581207 5.559677 6.247402 1.775585 0.000000 2.655326 4.667601 4.608490 6.260486 5.086018 5.110538 6.176360 4.849947 6.270517 5.761131 3.938524 5.398795 6.649682 5.104671 2.146791 1.095238 5.312232 2.174067 4.054014 6.240201 5.007109 4.596700 4.892238 2.778539 3.995158 4.645480 6.968463 6.643646 6.556726 6.357648 6.224556 6.608128 7.721916 3.068174 2.490575 0.000000 2.560274 3.148112 4.507447 5.450946 4.470066 4.966985 6.483464 4.672247 6.121051 4.763701 3.806882 4.818421 6.872710 3.810404 2.133896 1.093651 3.990975 2.162025 4.302123 6.226140 3.450820 2.878012 5.406857 3.468045 4.510318 4.793584 6.736296 6.308410 5.456693 5.470349 6.572634 7.013380 7.900158 2.519523 3.063136 1.764965 0.000000 3.957456 3.274068 3.293419 5.654469 4.058033 6.300028 8.469758 4.258516 4.666257 3.017719 3.545507 5.225129 5.766435 2.174830 4.055951 5.037347 1.078966 5.664002 6.567680 7.583774 2.262433 3.283430 7.920331 6.505238 6.643854 5.257046 5.284119 3.969751 3.761104 2.756908 5.570028 6.574967 6.306521 3.189123 4.707912 5.933679 4.798079 0.000000 4.527799 5.337594 6.143958 7.845574 6.852952 7.208960 8.409833 6.854422 8.237584 7.095226 5.741237 7.218493 8.762569 5.993542 3.455100 2.145421 5.797826 1.096493 6.309609 8.383828 4.910662 4.610137 7.178039 2.129307 3.210601 6.892543 8.970713 8.374498 7.816181 7.701710 8.251002 8.889785 9.787046 3.741584 3.859908 2.499074 2.428156 6.459164 0.000000 4.056442 4.763899 5.149690 7.686582 6.380410 7.308831 8.854159 6.321307 7.538789 6.343514 5.020214 7.037678 8.121867 5.115623 2.763278 2.168679 4.580011 1.095572 6.620673 8.611820 3.710918 3.877665 7.703032 2.142192 2.649941 6.611466 8.355052 7.462817 7.148517 6.770799 7.544749 8.458034 9.060905 2.550543 3.215948 3.075641 2.501925 5.074693 1.761991 0.000000 2.397028 4.142681 4.321400 3.866522 3.031364 2.162035 3.321016 2.979786 4.424074 4.268828 3.160151 2.871260 4.962126 4.408329 3.475594 3.454198 5.292222 4.967300 1.076397 3.244326 5.590806 4.933792 2.240240 5.675638 6.735162 2.393330 4.756169 5.146084 4.855547 4.968176 5.026294 4.658422 6.024983 4.305697 3.961989 3.017709 3.312168 5.929761 5.295670 5.565833 0.000000 5.878112 6.000001 6.882898 2.811109 3.887983 2.145362 2.139753 4.463664 4.969398 4.999629 5.813138 2.749834 5.695986 6.063081 7.276511 7.489531 7.366303 9.010645 3.248309 1.078712 8.065869 7.299747 3.204669 9.853516 10.848982 3.994764 4.319339 5.827725 4.789349 5.592201 6.490034 5.178686 6.302176 7.800686 7.812504 7.206898 7.041340 7.907601 9.279452 9.419902 4.222406 0.000000 4.671391 3.277082 5.037071 6.681779 5.580278 7.310000 9.362234 6.002805 6.896711 4.746282 5.033945 6.399256 7.948108 3.289595 4.122021 4.336860 2.261157 4.354557 7.270980 8.647665 1.079149 2.177618 8.596194 5.465370 5.646888 6.760848 7.519931 6.441733 5.305401 5.025972 7.631699 8.573965 8.677362 3.201691 4.949399 5.409804 3.921695 2.750592 4.858398 3.465475 6.438953 9.124267 0.000000 4.477622 2.080869 5.866642 5.244583 4.963429 5.952539 7.791102 5.812120 7.061662 4.496112 5.269359 5.205196 8.239448 3.200134 4.345663 3.848486 3.306294 4.273902 5.900411 7.156116 2.242688 1.078012 7.093374 5.749315 6.491602 6.291808 7.444348 6.971307 4.756932 5.298627 8.148281 8.571925 9.120847 4.019011 5.411205 4.632010 2.872715 4.338709 4.290891 3.882513 5.210600 7.649374 2.743834 0.000000 5.005382 6.708057 6.660495 5.395487 5.253094 3.246810 2.157665 5.080811 6.166149 6.660337 5.586558 4.624510 6.273151 7.055088 5.937211 5.698025 8.028500 7.034947 2.197102 3.174175 8.313382 7.537546 1.079224 7.470105 8.613476 4.105454 6.239731 7.131959 7.043914 7.320091 6.480413 5.517233 7.222813 6.901192 6.133846 4.871484 5.680402 8.641938 7.144596 7.854487 2.757905 4.192799 9.149328 7.638400 0.000000 4.664682 6.847479 5.859993 8.856831 7.432513 7.665591 8.571439 6.920661 8.125508 7.952599 5.681761 7.948166 8.197990 7.128455 3.512216 2.865820 6.900191 2.205049 6.545333 8.762951 6.423965 6.399365 7.219772 1.090175 2.092331 6.768020 9.001747 8.354908 8.857867 8.348570 7.479941 8.237569 9.188592 4.112321 3.141660 2.666114 3.838600 7.284824 2.542774 3.093096 5.534897 9.756630 6.405381 6.391066 6.965929 0.000000 5.885659 8.035352 6.262816 10.415236 8.678873 9.406332 10.536781 8.005276 8.934924 8.941793 6.548559 9.476485 8.883047 8.027695 4.526558 4.491560 7.415265 3.507569 8.432110 10.593538 6.985332 7.403575 9.233453 2.114561 1.085679 8.067137 9.943431 8.921750 9.935700 9.091069 7.976825 9.143121 9.721862 4.666421 3.901492 4.711526 5.464457 7.498853 4.118934 3.732595 7.396069 11.526172 6.669586 7.563897 9.070380 2.432847 0.000000 5.336008 6.837623 5.656794 9.619502 7.935464 8.999646 10.447113 7.479541 8.426362 7.921782 5.976828 8.805420 8.658294 6.824016 3.885190 3.913756 6.031744 2.785782 8.221196 10.291888 5.455566 6.025835 9.226480 2.114780 1.087275 7.761266 9.407096 8.251610 8.867458 8.071323 7.832214 9.073566 9.484677 3.630611 3.622149 4.543547 4.669044 6.121380 3.528673 2.461191 7.151287 11.137348 4.986982 6.219861 9.258358 3.073053 1.851010 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2782540 0.1568261 0.1450127 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 688 RedAO= T EigKep= 2.26D-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 -1165.28811002536 -1165.28811003 1 1.160429710622e+03 -7.377013944867e+03 2.720686848885e+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. 14865 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 4954521600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 364. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 790000000 NMat= 144 IRICut= 360 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 5.48D-14 1.00D-09 XBig12= 2.25D+02 3.66D+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= 3.67D+01 8.86D-01. 144 vectors produced by pass 2 Test12= 5.48D-14 1.00D-09 XBig12= 3.56D-01 5.66D-02. 144 vectors produced by pass 3 Test12= 5.48D-14 1.00D-09 XBig12= 1.73D-03 2.83D-03. 144 vectors produced by pass 4 Test12= 5.48D-14 1.00D-09 XBig12= 3.49D-06 1.11D-04. 121 vectors produced by pass 5 Test12= 5.48D-14 1.00D-09 XBig12= 6.48D-09 4.00D-06. 39 vectors produced by pass 6 Test12= 5.48D-14 1.00D-09 XBig12= 9.72D-12 2.27D-07. 3 vectors produced by pass 7 Test12= 5.48D-14 1.00D-09 XBig12= 1.37D-14 1.07D-08. InvSVY: IOpt=1 It= 1 EMax= 3.38D-14 Solved reduced A of dimension 883 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 321.15 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 352.608 -16.027 304.792 -22.293 16.272 306.054 373.755 -18.223 331.263 -35.550 23.607 342.145 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT165897S Wed Jan 12 09:00:43 2022 -2.28076651e+00 5.94463554e-01 1.13675260e+00 3.52608224e+02 -1.60268121e+01 3.04791860e+02 -2.22929968e+01 1.62715526e+01 3.06053940e+02 -0.0004 0.0006 0.0007 0.6248 2.3417 6.6488 16.9815 21.9857 34.6106 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/CONF915/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 CONF915 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 2330.6642783205 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 -0.0571120486 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 3.410487 0.000000 2.250070 4.557430 0.000000 4.671810 3.475047 5.703992 0.000000 2.831425 2.993502 3.437433 2.285908 0.000000 3.788869 4.377761 5.105601 2.286167 2.376808 0.000000 5.491610 6.461070 6.858666 4.096597 4.547480 2.219302 0.000000 2.367161 4.018969 2.438915 3.629899 1.476087 2.873322 4.705688 0.000000 3.722188 5.160872 2.850199 4.427316 2.505550 3.929066 5.528142 1.535784 0.000000 3.477608 2.440630 3.650371 2.757333 1.481147 3.726995 5.927064 2.525440 3.116940 0.000000 1.331306 3.833538 1.211624 4.675595 2.465962 3.940598 5.734562 1.537609 2.557938 3.024718 0.000000 3.642176 3.367508 4.687473 1.222984 1.355393 1.435255 3.581593 2.510344 3.489558 2.423327 3.602822 0.000000 4.328479 6.464394 3.220917 5.722645 3.837203 4.740384 5.885499 2.544484 1.530694 4.602433 3.189743 4.687129 0.000000 3.178808 1.371819 3.633621 3.622732 2.470587 4.487418 6.690095 3.308456 4.178625 1.489282 3.119106 3.326941 5.525846 0.000000 1.458323 3.909578 2.708411 5.929095 4.175951 5.153504 6.744122 3.738884 4.943334 4.522922 2.387124 4.996284 5.407579 3.803563 0.000000 2.390646 4.005373 4.180536 6.148939 4.861499 5.356741 6.743630 4.726418 6.110789 5.267556 3.638367 5.351789 6.640470 4.398408 1.515998 0.000000 3.536391 2.234660 3.535767 4.981483 3.617765 5.700555 7.877178 4.083540 4.799262 2.615138 3.436878 4.624867 5.998947 1.359801 3.686497 4.414589 0.000000 3.777783 4.999229 5.170402 7.554715 6.283947 6.885375 8.224621 6.136045 7.437405 6.498837 4.894326 6.827029 7.909534 5.423943 2.529954 1.539417 5.120520 0.000000 3.300577 4.659301 4.970403 3.481329 3.093748 1.391692 2.260963 3.165185 4.437556 4.469914 3.791124 2.551560 4.966148 4.899794 4.502767 4.521443 5.943048 6.030371 0.000000 5.103743 5.617117 6.312053 2.892806 3.561316 1.373774 1.310447 3.981740 4.737069 4.850087 5.188341 2.475764 5.372519 5.751815 6.462803 6.606104 7.006723 8.127187 2.220913 0.000000 3.961354 2.236302 4.479064 5.605871 4.553629 6.296479 8.385496 5.098846 6.039939 3.720967 4.295839 5.338606 7.181970 2.242596 3.720131 4.002872 1.436554 4.396722 6.353170 7.621006 0.000000 3.863129 1.368942 4.973920 4.822049 4.219398 5.572602 7.574165 5.019735 6.168364 3.599190 4.456190 4.684806 7.375236 2.205115 3.843266 3.734285 2.235604 4.331155 5.627809 6.842289 1.357431 0.000000 4.537812 5.956394 6.127973 4.356631 4.317200 2.190677 1.385733 4.291941 5.366830 5.730758 4.998102 3.596241 5.655668 6.245633 5.653560 5.554351 7.306915 6.997688 1.364218 2.149708 7.692305 6.913142 0.000000 4.422823 6.306700 5.465813 8.661149 7.174889 7.719251 8.881155 6.740963 7.919362 7.500950 5.393964 7.802625 8.120668 6.542098 3.079975 2.540316 6.152509 1.503223 6.735585 8.915021 5.595031 5.712971 7.579461 0.000000 5.158206 7.039330 5.703820 9.566601 7.905721 8.709096 9.968883 7.368243 8.381771 8.092106 5.906543 8.688519 8.501880 7.095635 3.734634 3.606709 6.479715 2.519779 7.797854 9.942486 5.961576 6.351537 8.690511 1.332289 0.000000 2.562458 4.626060 3.091082 3.807313 2.085511 2.369779 3.851398 1.088397 2.136897 3.423745 2.111176 2.596807 2.631427 4.162487 3.965313 4.772297 4.998462 6.247034 2.409578 3.349434 5.864244 5.629405 3.369534 6.760967 7.498197 0.000000 4.489146 5.436164 3.897048 4.007795 2.589766 3.736095 5.229082 2.133127 1.093639 3.214153 3.464084 3.250042 2.160194 4.528128 5.809455 6.852135 5.339644 8.242872 4.536340 4.306076 6.591279 6.586418 5.344705 8.821572 9.358023 2.548934 0.000000 4.000044 5.094042 2.660050 4.862030 2.888389 4.757639 6.521915 2.170471 1.092282 2.963822 2.731280 4.060201 2.161930 3.914035 5.035985 6.311679 4.305215 7.516133 5.290303 5.654572 5.653527 5.990530 6.326829 8.015661 8.343326 3.038229 1.763105 0.000000 4.442257 2.739031 4.729692 2.308020 2.090961 3.912458 6.036721 3.368640 3.817039 1.089074 4.074175 2.482167 5.340066 2.133891 5.500794 6.091843 3.303350 7.318609 4.882752 4.844677 4.269539 3.972460 6.048818 8.413331 9.053457 4.143934 3.617972 3.701811 0.000000 3.863534 3.335743 3.356892 3.636598 2.105976 4.443109 6.574511 2.612311 2.678626 1.088679 3.059536 3.230815 4.147240 2.106270 4.841897 5.825316 2.767333 6.990417 5.175804 5.500504 4.108632 4.309884 6.404304 7.858357 8.300934 3.649831 2.852674 2.194104 1.759712 0.000000 4.022100 6.544142 2.646871 6.332578 4.248505 5.256656 6.436727 2.820216 2.183274 4.940232 2.901807 5.228683 1.092486 5.603794 4.868902 6.189428 5.869646 7.335270 5.237711 6.032626 6.973552 7.285526 5.984604 7.392481 7.666500 2.934610 3.078693 2.534082 5.819761 4.477686 0.000000 4.538626 6.823575 3.908251 5.702091 4.056630 4.368340 5.140742 2.806288 2.178069 5.092058 3.623918 4.632916 1.094740 6.053756 5.697000 6.773320 6.671870 8.112198 4.502735 4.801660 7.764581 7.795866 4.963642 8.297311 8.796077 2.452058 2.505015 3.076236 5.759237 4.826673 1.771570 0.000000 5.357473 7.287137 4.006047 6.412732 4.644740 5.615960 6.680927 3.490899 2.167666 5.236878 4.151884 5.480980 1.093300 6.248942 6.389502 7.674710 6.664729 8.904921 5.965453 6.122912 7.933551 8.210260 6.591159 9.083802 9.378751 3.661108 2.501610 2.486533 5.882241 4.618965 1.765907 1.768349 0.000000 2.076752 3.653843 2.630830 6.131497 4.338994 5.729572 7.517340 4.034253 5.083126 4.320858 2.619996 5.308121 5.688730 3.384028 1.091760 2.171254 2.915871 2.767402 5.285807 7.084239 2.918887 3.378279 6.522284 3.421662 3.793949 4.515592 5.964010 4.942031 5.302588 4.530690 5.144075 6.158070 6.578226 0.000000 2.078893 4.966942 2.718943 6.745235 4.851258 5.721183 7.119340 4.107714 5.138140 5.305975 2.691295 5.715894 5.294386 4.731493 1.091600 2.182418 4.533109 2.865258 4.956828 6.959642 4.661147 4.909148 5.974480 2.845167 3.315385 4.216268 6.095986 5.257337 6.333681 5.478622 4.581207 5.559677 6.247402 1.775585 0.000000 2.655326 4.667601 4.608490 6.260486 5.086018 5.110538 6.176360 4.849947 6.270517 5.761131 3.938524 5.398795 6.649682 5.104671 2.146791 1.095238 5.312232 2.174067 4.054014 6.240201 5.007109 4.596700 4.892238 2.778539 3.995158 4.645480 6.968463 6.643646 6.556726 6.357648 6.224556 6.608128 7.721916 3.068174 2.490575 0.000000 2.560274 3.148112 4.507447 5.450946 4.470066 4.966985 6.483464 4.672247 6.121051 4.763701 3.806882 4.818421 6.872710 3.810404 2.133896 1.093651 3.990975 2.162025 4.302123 6.226140 3.450820 2.878012 5.406857 3.468045 4.510318 4.793584 6.736296 6.308410 5.456693 5.470349 6.572634 7.013380 7.900158 2.519523 3.063136 1.764965 0.000000 3.957456 3.274068 3.293419 5.654469 4.058033 6.300028 8.469758 4.258516 4.666257 3.017719 3.545507 5.225129 5.766435 2.174830 4.055951 5.037347 1.078966 5.664002 6.567680 7.583774 2.262433 3.283430 7.920331 6.505238 6.643854 5.257046 5.284119 3.969751 3.761104 2.756908 5.570028 6.574967 6.306521 3.189123 4.707912 5.933679 4.798079 0.000000 4.527799 5.337594 6.143958 7.845574 6.852952 7.208960 8.409833 6.854422 8.237584 7.095226 5.741237 7.218493 8.762569 5.993542 3.455100 2.145421 5.797826 1.096493 6.309609 8.383828 4.910662 4.610137 7.178039 2.129307 3.210601 6.892543 8.970713 8.374498 7.816181 7.701710 8.251002 8.889785 9.787046 3.741584 3.859908 2.499074 2.428156 6.459164 0.000000 4.056442 4.763899 5.149690 7.686582 6.380410 7.308831 8.854159 6.321307 7.538789 6.343514 5.020214 7.037678 8.121867 5.115623 2.763278 2.168679 4.580011 1.095572 6.620673 8.611820 3.710918 3.877665 7.703032 2.142192 2.649941 6.611466 8.355052 7.462817 7.148517 6.770799 7.544749 8.458034 9.060905 2.550543 3.215948 3.075641 2.501925 5.074693 1.761991 0.000000 2.397028 4.142681 4.321400 3.866522 3.031364 2.162035 3.321016 2.979786 4.424074 4.268828 3.160151 2.871260 4.962126 4.408329 3.475594 3.454198 5.292222 4.967300 1.076397 3.244326 5.590806 4.933792 2.240240 5.675638 6.735162 2.393330 4.756169 5.146084 4.855547 4.968176 5.026294 4.658422 6.024983 4.305697 3.961989 3.017709 3.312168 5.929761 5.295670 5.565833 0.000000 5.878112 6.000001 6.882898 2.811109 3.887983 2.145362 2.139753 4.463664 4.969398 4.999629 5.813138 2.749834 5.695986 6.063081 7.276511 7.489531 7.366303 9.010645 3.248309 1.078712 8.065869 7.299747 3.204669 9.853516 10.848982 3.994764 4.319339 5.827725 4.789349 5.592201 6.490034 5.178686 6.302176 7.800686 7.812504 7.206898 7.041340 7.907601 9.279452 9.419902 4.222406 0.000000 4.671391 3.277082 5.037071 6.681779 5.580278 7.310000 9.362234 6.002805 6.896711 4.746282 5.033945 6.399256 7.948108 3.289595 4.122021 4.336860 2.261157 4.354557 7.270980 8.647665 1.079149 2.177618 8.596194 5.465370 5.646888 6.760848 7.519931 6.441733 5.305401 5.025972 7.631699 8.573965 8.677362 3.201691 4.949399 5.409804 3.921695 2.750592 4.858398 3.465475 6.438953 9.124267 0.000000 4.477622 2.080869 5.866642 5.244583 4.963429 5.952539 7.791102 5.812120 7.061662 4.496112 5.269359 5.205196 8.239448 3.200134 4.345663 3.848486 3.306294 4.273902 5.900411 7.156116 2.242688 1.078012 7.093374 5.749315 6.491602 6.291808 7.444348 6.971307 4.756932 5.298627 8.148281 8.571925 9.120847 4.019011 5.411205 4.632010 2.872715 4.338709 4.290891 3.882513 5.210600 7.649374 2.743834 0.000000 5.005382 6.708057 6.660495 5.395487 5.253094 3.246810 2.157665 5.080811 6.166149 6.660337 5.586558 4.624510 6.273151 7.055088 5.937211 5.698025 8.028500 7.034947 2.197102 3.174175 8.313382 7.537546 1.079224 7.470105 8.613476 4.105454 6.239731 7.131959 7.043914 7.320091 6.480413 5.517233 7.222813 6.901192 6.133846 4.871484 5.680402 8.641938 7.144596 7.854487 2.757905 4.192799 9.149328 7.638400 0.000000 4.664682 6.847479 5.859993 8.856831 7.432513 7.665591 8.571439 6.920661 8.125508 7.952599 5.681761 7.948166 8.197990 7.128455 3.512216 2.865820 6.900191 2.205049 6.545333 8.762951 6.423965 6.399365 7.219772 1.090175 2.092331 6.768020 9.001747 8.354908 8.857867 8.348570 7.479941 8.237569 9.188592 4.112321 3.141660 2.666114 3.838600 7.284824 2.542774 3.093096 5.534897 9.756630 6.405381 6.391066 6.965929 0.000000 5.885659 8.035352 6.262816 10.415236 8.678873 9.406332 10.536781 8.005276 8.934924 8.941793 6.548559 9.476485 8.883047 8.027695 4.526558 4.491560 7.415265 3.507569 8.432110 10.593538 6.985332 7.403575 9.233453 2.114561 1.085679 8.067137 9.943431 8.921750 9.935700 9.091069 7.976825 9.143121 9.721862 4.666421 3.901492 4.711526 5.464457 7.498853 4.118934 3.732595 7.396069 11.526172 6.669586 7.563897 9.070380 2.432847 0.000000 5.336008 6.837623 5.656794 9.619502 7.935464 8.999646 10.447113 7.479541 8.426362 7.921782 5.976828 8.805420 8.658294 6.824016 3.885190 3.913756 6.031744 2.785782 8.221196 10.291888 5.455566 6.025835 9.226480 2.114780 1.087275 7.761266 9.407096 8.251610 8.867458 8.071323 7.832214 9.073566 9.484677 3.630611 3.622149 4.543547 4.669044 6.121380 3.528673 2.461191 7.151287 11.137348 4.986982 6.219861 9.258358 3.073053 1.851010 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2782540 0.1568261 0.1450127 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 688 RedAO= T EigKep= 2.26D-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 -1165.28811002539 -1165.28811003 1 1.160429711793e+03 -7.377013946296e+03 2.720686849143e+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. PT1420.800S Wed Jan 12 09:01:39 2022 GINC-DEPAZ06 PAULAPLA 12-Jan-2022 0 Wavefunction pefurazoate CONF915 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1165.28811 RMSD=3.257e-09 Dipole=-1.245423,-1.8369016,1.3864361 Quadrupole=0.1029278,7.2781553,-7.3810831,-10.5670094,5.0905882,15.1882829 PG=C01 [X(C18H23N3O4)] 0 0.3106064949 -0.7934238439 0.7362157286 0 -1.7899374372 -0.4230865444 -1.9249842192 0 -0.912869508 -0.2469698711 2.5437853181 0 -0.3122700821 2.6993044877 -2.3033042924 0 -0.5404192552 1.720478092 -0.2502031802 0 1.6017917605 2.2321958331 -1.1436767248 0 3.6732221682 2.98630051 -1.400200874 0 -0.0219324065 1.5191105024 1.1170774973 0 -0.5719223026 2.5499140208 2.1138659108 0 -1.9925481006 1.5201724861 -0.4623271704 0 -0.2765146835 0.0696290042 1.5625355775 0 0.1731043889 2.2361531168 -1.2807623464 0 0.2713266295 2.6266212795 3.3890408303 0 -2.3334071689 0.1060979752 -0.7819653933 0 0.1056389937 -2.2153304655 0.9869660641 0 0.7535776228 -2.964786581 -0.1605273541 0 -3.108488763 -0.8263285131 -0.1664270717 0 0.4803750786 -4.4777105878 -0.0816202204 0 2.4485807333 1.1729461837 -0.8310323371 0 2.4024101709 3.2909051514 -1.4977954661 0 -3.0473026586 -2.010884574 -0.9768411006 0 -2.232837485 -1.7147906358 -2.0216350879 0 3.7116460541 1.6616939722 -0.9949870288 0 1.0956363367 -5.1285619868 1.1256604857 0 0.4241484463 -5.7723901723 2.0793814266 0 1.060068907 1.6321831202 1.0839619381 0 -0.5682547802 3.5210663398 1.6109773851 0 -1.6080577975 2.3145424465 2.3670521166 0 -2.3084743613 2.1843199167 -1.265559392 0 -2.5280582877 1.8106307814 0.4399392414 0 0.2911896671 1.6697257652 3.9158074724 0 1.3031680584 2.9125609621 3.1610093586 0 -0.1405769162 3.3749495344 4.0714234017 0 -0.9690450606 -2.4015357885 1.0351576078 0 0.5495315457 -2.4617763123 1.9533071235 0 1.8326039639 -2.7770571016 -0.1579211006 0 0.3547286988 -2.5755054792 -1.1015117946 0 -3.6454134584 -0.6893724202 0.7593823283 0 0.8939768398 -4.9401914022 -0.9856898864 0 -0.6002071502 -4.6577777096 -0.0955947003 0 2.0678087813 0.2055203432 -0.5522300988 0 1.9848055363 4.2390240552 -1.7982906602 0 -3.5365078902 -2.9555671187 -0.7956924421 0 -1.8836589015 -2.2714238 -2.8762367324 0 4.6452941468 1.1389248455 -0.8544937325 0 2.1793621842 -5.041526456 1.2059337727 0 0.9302539374 -6.2200101725 2.9292005838 0 -0.6575728095 -5.8757091155 2.0423511807 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/CONF915/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 CONF915 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 2330.6642783205 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 -0.0571120486 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 3.410487 0.000000 2.250070 4.557430 0.000000 4.671810 3.475047 5.703992 0.000000 2.831425 2.993502 3.437433 2.285908 0.000000 3.788869 4.377761 5.105601 2.286167 2.376808 0.000000 5.491610 6.461070 6.858666 4.096597 4.547480 2.219302 0.000000 2.367161 4.018969 2.438915 3.629899 1.476087 2.873322 4.705688 0.000000 3.722188 5.160872 2.850199 4.427316 2.505550 3.929066 5.528142 1.535784 0.000000 3.477608 2.440630 3.650371 2.757333 1.481147 3.726995 5.927064 2.525440 3.116940 0.000000 1.331306 3.833538 1.211624 4.675595 2.465962 3.940598 5.734562 1.537609 2.557938 3.024718 0.000000 3.642176 3.367508 4.687473 1.222984 1.355393 1.435255 3.581593 2.510344 3.489558 2.423327 3.602822 0.000000 4.328479 6.464394 3.220917 5.722645 3.837203 4.740384 5.885499 2.544484 1.530694 4.602433 3.189743 4.687129 0.000000 3.178808 1.371819 3.633621 3.622732 2.470587 4.487418 6.690095 3.308456 4.178625 1.489282 3.119106 3.326941 5.525846 0.000000 1.458323 3.909578 2.708411 5.929095 4.175951 5.153504 6.744122 3.738884 4.943334 4.522922 2.387124 4.996284 5.407579 3.803563 0.000000 2.390646 4.005373 4.180536 6.148939 4.861499 5.356741 6.743630 4.726418 6.110789 5.267556 3.638367 5.351789 6.640470 4.398408 1.515998 0.000000 3.536391 2.234660 3.535767 4.981483 3.617765 5.700555 7.877178 4.083540 4.799262 2.615138 3.436878 4.624867 5.998947 1.359801 3.686497 4.414589 0.000000 3.777783 4.999229 5.170402 7.554715 6.283947 6.885375 8.224621 6.136045 7.437405 6.498837 4.894326 6.827029 7.909534 5.423943 2.529954 1.539417 5.120520 0.000000 3.300577 4.659301 4.970403 3.481329 3.093748 1.391692 2.260963 3.165185 4.437556 4.469914 3.791124 2.551560 4.966148 4.899794 4.502767 4.521443 5.943048 6.030371 0.000000 5.103743 5.617117 6.312053 2.892806 3.561316 1.373774 1.310447 3.981740 4.737069 4.850087 5.188341 2.475764 5.372519 5.751815 6.462803 6.606104 7.006723 8.127187 2.220913 0.000000 3.961354 2.236302 4.479064 5.605871 4.553629 6.296479 8.385496 5.098846 6.039939 3.720967 4.295839 5.338606 7.181970 2.242596 3.720131 4.002872 1.436554 4.396722 6.353170 7.621006 0.000000 3.863129 1.368942 4.973920 4.822049 4.219398 5.572602 7.574165 5.019735 6.168364 3.599190 4.456190 4.684806 7.375236 2.205115 3.843266 3.734285 2.235604 4.331155 5.627809 6.842289 1.357431 0.000000 4.537812 5.956394 6.127973 4.356631 4.317200 2.190677 1.385733 4.291941 5.366830 5.730758 4.998102 3.596241 5.655668 6.245633 5.653560 5.554351 7.306915 6.997688 1.364218 2.149708 7.692305 6.913142 0.000000 4.422823 6.306700 5.465813 8.661149 7.174889 7.719251 8.881155 6.740963 7.919362 7.500950 5.393964 7.802625 8.120668 6.542098 3.079975 2.540316 6.152509 1.503223 6.735585 8.915021 5.595031 5.712971 7.579461 0.000000 5.158206 7.039330 5.703820 9.566601 7.905721 8.709096 9.968883 7.368243 8.381771 8.092106 5.906543 8.688519 8.501880 7.095635 3.734634 3.606709 6.479715 2.519779 7.797854 9.942486 5.961576 6.351537 8.690511 1.332289 0.000000 2.562458 4.626060 3.091082 3.807313 2.085511 2.369779 3.851398 1.088397 2.136897 3.423745 2.111176 2.596807 2.631427 4.162487 3.965313 4.772297 4.998462 6.247034 2.409578 3.349434 5.864244 5.629405 3.369534 6.760967 7.498197 0.000000 4.489146 5.436164 3.897048 4.007795 2.589766 3.736095 5.229082 2.133127 1.093639 3.214153 3.464084 3.250042 2.160194 4.528128 5.809455 6.852135 5.339644 8.242872 4.536340 4.306076 6.591279 6.586418 5.344705 8.821572 9.358023 2.548934 0.000000 4.000044 5.094042 2.660050 4.862030 2.888389 4.757639 6.521915 2.170471 1.092282 2.963822 2.731280 4.060201 2.161930 3.914035 5.035985 6.311679 4.305215 7.516133 5.290303 5.654572 5.653527 5.990530 6.326829 8.015661 8.343326 3.038229 1.763105 0.000000 4.442257 2.739031 4.729692 2.308020 2.090961 3.912458 6.036721 3.368640 3.817039 1.089074 4.074175 2.482167 5.340066 2.133891 5.500794 6.091843 3.303350 7.318609 4.882752 4.844677 4.269539 3.972460 6.048818 8.413331 9.053457 4.143934 3.617972 3.701811 0.000000 3.863534 3.335743 3.356892 3.636598 2.105976 4.443109 6.574511 2.612311 2.678626 1.088679 3.059536 3.230815 4.147240 2.106270 4.841897 5.825316 2.767333 6.990417 5.175804 5.500504 4.108632 4.309884 6.404304 7.858357 8.300934 3.649831 2.852674 2.194104 1.759712 0.000000 4.022100 6.544142 2.646871 6.332578 4.248505 5.256656 6.436727 2.820216 2.183274 4.940232 2.901807 5.228683 1.092486 5.603794 4.868902 6.189428 5.869646 7.335270 5.237711 6.032626 6.973552 7.285526 5.984604 7.392481 7.666500 2.934610 3.078693 2.534082 5.819761 4.477686 0.000000 4.538626 6.823575 3.908251 5.702091 4.056630 4.368340 5.140742 2.806288 2.178069 5.092058 3.623918 4.632916 1.094740 6.053756 5.697000 6.773320 6.671870 8.112198 4.502735 4.801660 7.764581 7.795866 4.963642 8.297311 8.796077 2.452058 2.505015 3.076236 5.759237 4.826673 1.771570 0.000000 5.357473 7.287137 4.006047 6.412732 4.644740 5.615960 6.680927 3.490899 2.167666 5.236878 4.151884 5.480980 1.093300 6.248942 6.389502 7.674710 6.664729 8.904921 5.965453 6.122912 7.933551 8.210260 6.591159 9.083802 9.378751 3.661108 2.501610 2.486533 5.882241 4.618965 1.765907 1.768349 0.000000 2.076752 3.653843 2.630830 6.131497 4.338994 5.729572 7.517340 4.034253 5.083126 4.320858 2.619996 5.308121 5.688730 3.384028 1.091760 2.171254 2.915871 2.767402 5.285807 7.084239 2.918887 3.378279 6.522284 3.421662 3.793949 4.515592 5.964010 4.942031 5.302588 4.530690 5.144075 6.158070 6.578226 0.000000 2.078893 4.966942 2.718943 6.745235 4.851258 5.721183 7.119340 4.107714 5.138140 5.305975 2.691295 5.715894 5.294386 4.731493 1.091600 2.182418 4.533109 2.865258 4.956828 6.959642 4.661147 4.909148 5.974480 2.845167 3.315385 4.216268 6.095986 5.257337 6.333681 5.478622 4.581207 5.559677 6.247402 1.775585 0.000000 2.655326 4.667601 4.608490 6.260486 5.086018 5.110538 6.176360 4.849947 6.270517 5.761131 3.938524 5.398795 6.649682 5.104671 2.146791 1.095238 5.312232 2.174067 4.054014 6.240201 5.007109 4.596700 4.892238 2.778539 3.995158 4.645480 6.968463 6.643646 6.556726 6.357648 6.224556 6.608128 7.721916 3.068174 2.490575 0.000000 2.560274 3.148112 4.507447 5.450946 4.470066 4.966985 6.483464 4.672247 6.121051 4.763701 3.806882 4.818421 6.872710 3.810404 2.133896 1.093651 3.990975 2.162025 4.302123 6.226140 3.450820 2.878012 5.406857 3.468045 4.510318 4.793584 6.736296 6.308410 5.456693 5.470349 6.572634 7.013380 7.900158 2.519523 3.063136 1.764965 0.000000 3.957456 3.274068 3.293419 5.654469 4.058033 6.300028 8.469758 4.258516 4.666257 3.017719 3.545507 5.225129 5.766435 2.174830 4.055951 5.037347 1.078966 5.664002 6.567680 7.583774 2.262433 3.283430 7.920331 6.505238 6.643854 5.257046 5.284119 3.969751 3.761104 2.756908 5.570028 6.574967 6.306521 3.189123 4.707912 5.933679 4.798079 0.000000 4.527799 5.337594 6.143958 7.845574 6.852952 7.208960 8.409833 6.854422 8.237584 7.095226 5.741237 7.218493 8.762569 5.993542 3.455100 2.145421 5.797826 1.096493 6.309609 8.383828 4.910662 4.610137 7.178039 2.129307 3.210601 6.892543 8.970713 8.374498 7.816181 7.701710 8.251002 8.889785 9.787046 3.741584 3.859908 2.499074 2.428156 6.459164 0.000000 4.056442 4.763899 5.149690 7.686582 6.380410 7.308831 8.854159 6.321307 7.538789 6.343514 5.020214 7.037678 8.121867 5.115623 2.763278 2.168679 4.580011 1.095572 6.620673 8.611820 3.710918 3.877665 7.703032 2.142192 2.649941 6.611466 8.355052 7.462817 7.148517 6.770799 7.544749 8.458034 9.060905 2.550543 3.215948 3.075641 2.501925 5.074693 1.761991 0.000000 2.397028 4.142681 4.321400 3.866522 3.031364 2.162035 3.321016 2.979786 4.424074 4.268828 3.160151 2.871260 4.962126 4.408329 3.475594 3.454198 5.292222 4.967300 1.076397 3.244326 5.590806 4.933792 2.240240 5.675638 6.735162 2.393330 4.756169 5.146084 4.855547 4.968176 5.026294 4.658422 6.024983 4.305697 3.961989 3.017709 3.312168 5.929761 5.295670 5.565833 0.000000 5.878112 6.000001 6.882898 2.811109 3.887983 2.145362 2.139753 4.463664 4.969398 4.999629 5.813138 2.749834 5.695986 6.063081 7.276511 7.489531 7.366303 9.010645 3.248309 1.078712 8.065869 7.299747 3.204669 9.853516 10.848982 3.994764 4.319339 5.827725 4.789349 5.592201 6.490034 5.178686 6.302176 7.800686 7.812504 7.206898 7.041340 7.907601 9.279452 9.419902 4.222406 0.000000 4.671391 3.277082 5.037071 6.681779 5.580278 7.310000 9.362234 6.002805 6.896711 4.746282 5.033945 6.399256 7.948108 3.289595 4.122021 4.336860 2.261157 4.354557 7.270980 8.647665 1.079149 2.177618 8.596194 5.465370 5.646888 6.760848 7.519931 6.441733 5.305401 5.025972 7.631699 8.573965 8.677362 3.201691 4.949399 5.409804 3.921695 2.750592 4.858398 3.465475 6.438953 9.124267 0.000000 4.477622 2.080869 5.866642 5.244583 4.963429 5.952539 7.791102 5.812120 7.061662 4.496112 5.269359 5.205196 8.239448 3.200134 4.345663 3.848486 3.306294 4.273902 5.900411 7.156116 2.242688 1.078012 7.093374 5.749315 6.491602 6.291808 7.444348 6.971307 4.756932 5.298627 8.148281 8.571925 9.120847 4.019011 5.411205 4.632010 2.872715 4.338709 4.290891 3.882513 5.210600 7.649374 2.743834 0.000000 5.005382 6.708057 6.660495 5.395487 5.253094 3.246810 2.157665 5.080811 6.166149 6.660337 5.586558 4.624510 6.273151 7.055088 5.937211 5.698025 8.028500 7.034947 2.197102 3.174175 8.313382 7.537546 1.079224 7.470105 8.613476 4.105454 6.239731 7.131959 7.043914 7.320091 6.480413 5.517233 7.222813 6.901192 6.133846 4.871484 5.680402 8.641938 7.144596 7.854487 2.757905 4.192799 9.149328 7.638400 0.000000 4.664682 6.847479 5.859993 8.856831 7.432513 7.665591 8.571439 6.920661 8.125508 7.952599 5.681761 7.948166 8.197990 7.128455 3.512216 2.865820 6.900191 2.205049 6.545333 8.762951 6.423965 6.399365 7.219772 1.090175 2.092331 6.768020 9.001747 8.354908 8.857867 8.348570 7.479941 8.237569 9.188592 4.112321 3.141660 2.666114 3.838600 7.284824 2.542774 3.093096 5.534897 9.756630 6.405381 6.391066 6.965929 0.000000 5.885659 8.035352 6.262816 10.415236 8.678873 9.406332 10.536781 8.005276 8.934924 8.941793 6.548559 9.476485 8.883047 8.027695 4.526558 4.491560 7.415265 3.507569 8.432110 10.593538 6.985332 7.403575 9.233453 2.114561 1.085679 8.067137 9.943431 8.921750 9.935700 9.091069 7.976825 9.143121 9.721862 4.666421 3.901492 4.711526 5.464457 7.498853 4.118934 3.732595 7.396069 11.526172 6.669586 7.563897 9.070380 2.432847 0.000000 5.336008 6.837623 5.656794 9.619502 7.935464 8.999646 10.447113 7.479541 8.426362 7.921782 5.976828 8.805420 8.658294 6.824016 3.885190 3.913756 6.031744 2.785782 8.221196 10.291888 5.455566 6.025835 9.226480 2.114780 1.087275 7.761266 9.407096 8.251610 8.867458 8.071323 7.832214 9.073566 9.484677 3.630611 3.622149 4.543547 4.669044 6.121380 3.528673 2.461191 7.151287 11.137348 4.986982 6.219861 9.258358 3.073053 1.851010 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2782540 0.1568261 0.1450127 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 688 RedAO= T EigKep= 2.26D-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 -1165.28811002539 -1165.28811003 1 1.160429711793e+03 -7.377013946296e+03 2.720686849143e+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 4.9278 251.60 0.0718 0.000 92 93 0.69438 -1165.10701516 2 Singlet-A 5.1486 240.81 0.0330 0.000 91 93 0.43986 92 94 0.52383 3 Singlet-A 5.1689 239.87 0.0331 0.000 91 93 0.52238 92 94 -0.44681 4 Singlet-A 5.4715 226.60 0.0055 0.000 85 93 -0.12201 85 94 -0.19577 89 93 0.34719 89 94 0.36293 90 93 0.17203 90 94 0.16255 91 94 -0.28724 5 Singlet-A 5.5476 223.49 0.0479 0.000 89 93 0.14400 89 94 0.16888 91 94 0.62802 6 Singlet-A 5.7343 216.22 0.1098 0.000 87 93 -0.15558 88 93 0.22533 89 93 -0.22692 89 94 0.14639 92 95 0.54944 7 Singlet-A 5.7932 214.02 0.0186 0.000 84 93 0.10176 87 93 0.15882 88 93 -0.27063 89 93 0.13104 92 95 0.26971 92 96 0.34722 92 97 0.31854 92 99 -0.16537 8 Singlet-A 5.8172 213.13 0.0518 0.000 84 93 -0.18095 87 93 -0.18383 88 93 0.35672 88 94 -0.12593 90 93 0.12933 92 95 -0.19989 92 96 0.21687 92 97 0.29892 92 99 -0.17072 9 Singlet-A 5.8657 211.37 0.0166 0.000 89 94 -0.19798 90 93 0.60807 92 95 0.14948 92 97 -0.18023 10 Singlet-A 5.9181 209.50 0.0393 0.000 89 93 0.37067 90 93 -0.19984 90 94 -0.17538 92 95 0.11036 92 96 0.28347 92 97 -0.34720 92 99 0.10724 PT64828.400S Wed Jan 12 09:40:23 2022 GINC-DEPAZ06 PAULAPLA 12-Jan-2022 0 Electronic spectrum pefurazoate CONF915 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1165.28811 RMSD=3.036e-09 PG=C01[X(C18H23N3O4)] 0 0.3106064949 -0.7934238439 0.7362157286 0 -1.7899374372 -0.4230865444 -1.9249842192 0 -0.912869508 -0.2469698711 2.5437853181 0 -0.3122700821 2.6993044877 -2.3033042924 0 -0.5404192552 1.720478092 -0.2502031802 0 1.6017917605 2.2321958331 -1.1436767248 0 3.6732221682 2.98630051 -1.400200874 0 -0.0219324065 1.5191105024 1.1170774973 0 -0.5719223026 2.5499140208 2.1138659108 0 -1.9925481006 1.5201724861 -0.4623271704 0 -0.2765146835 0.0696290042 1.5625355775 0 0.1731043889 2.2361531168 -1.2807623464 0 0.2713266295 2.6266212795 3.3890408303 0 -2.3334071689 0.1060979752 -0.7819653933 0 0.1056389937 -2.2153304655 0.9869660641 0 0.7535776228 -2.964786581 -0.1605273541 0 -3.108488763 -0.8263285131 -0.1664270717 0 0.4803750786 -4.4777105878 -0.0816202204 0 2.4485807333 1.1729461837 -0.8310323371 0 2.4024101709 3.2909051514 -1.4977954661 0 -3.0473026586 -2.010884574 -0.9768411006 0 -2.232837485 -1.7147906358 -2.0216350879 0 3.7116460541 1.6616939722 -0.9949870288 0 1.0956363367 -5.1285619868 1.1256604857 0 0.4241484463 -5.7723901723 2.0793814266 0 1.060068907 1.6321831202 1.0839619381 0 -0.5682547802 3.5210663398 1.6109773851 0 -1.6080577975 2.3145424465 2.3670521166 0 -2.3084743613 2.1843199167 -1.265559392 0 -2.5280582877 1.8106307814 0.4399392414 0 0.2911896671 1.6697257652 3.9158074724 0 1.3031680584 2.9125609621 3.1610093586 0 -0.1405769162 3.3749495344 4.0714234017 0 -0.9690450606 -2.4015357885 1.0351576078 0 0.5495315457 -2.4617763123 1.9533071235 0 1.8326039639 -2.7770571016 -0.1579211006 0 0.3547286988 -2.5755054792 -1.1015117946 0 -3.6454134584 -0.6893724202 0.7593823283 0 0.8939768398 -4.9401914022 -0.9856898864 0 -0.6002071502 -4.6577777096 -0.0955947003 0 2.0678087813 0.2055203432 -0.5522300988 0 1.9848055363 4.2390240552 -1.7982906602 0 -3.5365078902 -2.9555671187 -0.7956924421 0 -1.8836589015 -2.2714238 -2.8762367324 0 4.6452941468 1.1389248455 -0.8544937325 0 2.1793621842 -5.041526456 1.2059337727 0 0.9302539374 -6.2200101725 2.9292005838 0 -0.6575728095 -5.8757091155 2.0423511807 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/CONF915/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 CONF915 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 2330.6642783205 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 -0.0571120486 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 3.410487 0.000000 2.250070 4.557430 0.000000 4.671810 3.475047 5.703992 0.000000 2.831425 2.993502 3.437433 2.285908 0.000000 3.788869 4.377761 5.105601 2.286167 2.376808 0.000000 5.491610 6.461070 6.858666 4.096597 4.547480 2.219302 0.000000 2.367161 4.018969 2.438915 3.629899 1.476087 2.873322 4.705688 0.000000 3.722188 5.160872 2.850199 4.427316 2.505550 3.929066 5.528142 1.535784 0.000000 3.477608 2.440630 3.650371 2.757333 1.481147 3.726995 5.927064 2.525440 3.116940 0.000000 1.331306 3.833538 1.211624 4.675595 2.465962 3.940598 5.734562 1.537609 2.557938 3.024718 0.000000 3.642176 3.367508 4.687473 1.222984 1.355393 1.435255 3.581593 2.510344 3.489558 2.423327 3.602822 0.000000 4.328479 6.464394 3.220917 5.722645 3.837203 4.740384 5.885499 2.544484 1.530694 4.602433 3.189743 4.687129 0.000000 3.178808 1.371819 3.633621 3.622732 2.470587 4.487418 6.690095 3.308456 4.178625 1.489282 3.119106 3.326941 5.525846 0.000000 1.458323 3.909578 2.708411 5.929095 4.175951 5.153504 6.744122 3.738884 4.943334 4.522922 2.387124 4.996284 5.407579 3.803563 0.000000 2.390646 4.005373 4.180536 6.148939 4.861499 5.356741 6.743630 4.726418 6.110789 5.267556 3.638367 5.351789 6.640470 4.398408 1.515998 0.000000 3.536391 2.234660 3.535767 4.981483 3.617765 5.700555 7.877178 4.083540 4.799262 2.615138 3.436878 4.624867 5.998947 1.359801 3.686497 4.414589 0.000000 3.777783 4.999229 5.170402 7.554715 6.283947 6.885375 8.224621 6.136045 7.437405 6.498837 4.894326 6.827029 7.909534 5.423943 2.529954 1.539417 5.120520 0.000000 3.300577 4.659301 4.970403 3.481329 3.093748 1.391692 2.260963 3.165185 4.437556 4.469914 3.791124 2.551560 4.966148 4.899794 4.502767 4.521443 5.943048 6.030371 0.000000 5.103743 5.617117 6.312053 2.892806 3.561316 1.373774 1.310447 3.981740 4.737069 4.850087 5.188341 2.475764 5.372519 5.751815 6.462803 6.606104 7.006723 8.127187 2.220913 0.000000 3.961354 2.236302 4.479064 5.605871 4.553629 6.296479 8.385496 5.098846 6.039939 3.720967 4.295839 5.338606 7.181970 2.242596 3.720131 4.002872 1.436554 4.396722 6.353170 7.621006 0.000000 3.863129 1.368942 4.973920 4.822049 4.219398 5.572602 7.574165 5.019735 6.168364 3.599190 4.456190 4.684806 7.375236 2.205115 3.843266 3.734285 2.235604 4.331155 5.627809 6.842289 1.357431 0.000000 4.537812 5.956394 6.127973 4.356631 4.317200 2.190677 1.385733 4.291941 5.366830 5.730758 4.998102 3.596241 5.655668 6.245633 5.653560 5.554351 7.306915 6.997688 1.364218 2.149708 7.692305 6.913142 0.000000 4.422823 6.306700 5.465813 8.661149 7.174889 7.719251 8.881155 6.740963 7.919362 7.500950 5.393964 7.802625 8.120668 6.542098 3.079975 2.540316 6.152509 1.503223 6.735585 8.915021 5.595031 5.712971 7.579461 0.000000 5.158206 7.039330 5.703820 9.566601 7.905721 8.709096 9.968883 7.368243 8.381771 8.092106 5.906543 8.688519 8.501880 7.095635 3.734634 3.606709 6.479715 2.519779 7.797854 9.942486 5.961576 6.351537 8.690511 1.332289 0.000000 2.562458 4.626060 3.091082 3.807313 2.085511 2.369779 3.851398 1.088397 2.136897 3.423745 2.111176 2.596807 2.631427 4.162487 3.965313 4.772297 4.998462 6.247034 2.409578 3.349434 5.864244 5.629405 3.369534 6.760967 7.498197 0.000000 4.489146 5.436164 3.897048 4.007795 2.589766 3.736095 5.229082 2.133127 1.093639 3.214153 3.464084 3.250042 2.160194 4.528128 5.809455 6.852135 5.339644 8.242872 4.536340 4.306076 6.591279 6.586418 5.344705 8.821572 9.358023 2.548934 0.000000 4.000044 5.094042 2.660050 4.862030 2.888389 4.757639 6.521915 2.170471 1.092282 2.963822 2.731280 4.060201 2.161930 3.914035 5.035985 6.311679 4.305215 7.516133 5.290303 5.654572 5.653527 5.990530 6.326829 8.015661 8.343326 3.038229 1.763105 0.000000 4.442257 2.739031 4.729692 2.308020 2.090961 3.912458 6.036721 3.368640 3.817039 1.089074 4.074175 2.482167 5.340066 2.133891 5.500794 6.091843 3.303350 7.318609 4.882752 4.844677 4.269539 3.972460 6.048818 8.413331 9.053457 4.143934 3.617972 3.701811 0.000000 3.863534 3.335743 3.356892 3.636598 2.105976 4.443109 6.574511 2.612311 2.678626 1.088679 3.059536 3.230815 4.147240 2.106270 4.841897 5.825316 2.767333 6.990417 5.175804 5.500504 4.108632 4.309884 6.404304 7.858357 8.300934 3.649831 2.852674 2.194104 1.759712 0.000000 4.022100 6.544142 2.646871 6.332578 4.248505 5.256656 6.436727 2.820216 2.183274 4.940232 2.901807 5.228683 1.092486 5.603794 4.868902 6.189428 5.869646 7.335270 5.237711 6.032626 6.973552 7.285526 5.984604 7.392481 7.666500 2.934610 3.078693 2.534082 5.819761 4.477686 0.000000 4.538626 6.823575 3.908251 5.702091 4.056630 4.368340 5.140742 2.806288 2.178069 5.092058 3.623918 4.632916 1.094740 6.053756 5.697000 6.773320 6.671870 8.112198 4.502735 4.801660 7.764581 7.795866 4.963642 8.297311 8.796077 2.452058 2.505015 3.076236 5.759237 4.826673 1.771570 0.000000 5.357473 7.287137 4.006047 6.412732 4.644740 5.615960 6.680927 3.490899 2.167666 5.236878 4.151884 5.480980 1.093300 6.248942 6.389502 7.674710 6.664729 8.904921 5.965453 6.122912 7.933551 8.210260 6.591159 9.083802 9.378751 3.661108 2.501610 2.486533 5.882241 4.618965 1.765907 1.768349 0.000000 2.076752 3.653843 2.630830 6.131497 4.338994 5.729572 7.517340 4.034253 5.083126 4.320858 2.619996 5.308121 5.688730 3.384028 1.091760 2.171254 2.915871 2.767402 5.285807 7.084239 2.918887 3.378279 6.522284 3.421662 3.793949 4.515592 5.964010 4.942031 5.302588 4.530690 5.144075 6.158070 6.578226 0.000000 2.078893 4.966942 2.718943 6.745235 4.851258 5.721183 7.119340 4.107714 5.138140 5.305975 2.691295 5.715894 5.294386 4.731493 1.091600 2.182418 4.533109 2.865258 4.956828 6.959642 4.661147 4.909148 5.974480 2.845167 3.315385 4.216268 6.095986 5.257337 6.333681 5.478622 4.581207 5.559677 6.247402 1.775585 0.000000 2.655326 4.667601 4.608490 6.260486 5.086018 5.110538 6.176360 4.849947 6.270517 5.761131 3.938524 5.398795 6.649682 5.104671 2.146791 1.095238 5.312232 2.174067 4.054014 6.240201 5.007109 4.596700 4.892238 2.778539 3.995158 4.645480 6.968463 6.643646 6.556726 6.357648 6.224556 6.608128 7.721916 3.068174 2.490575 0.000000 2.560274 3.148112 4.507447 5.450946 4.470066 4.966985 6.483464 4.672247 6.121051 4.763701 3.806882 4.818421 6.872710 3.810404 2.133896 1.093651 3.990975 2.162025 4.302123 6.226140 3.450820 2.878012 5.406857 3.468045 4.510318 4.793584 6.736296 6.308410 5.456693 5.470349 6.572634 7.013380 7.900158 2.519523 3.063136 1.764965 0.000000 3.957456 3.274068 3.293419 5.654469 4.058033 6.300028 8.469758 4.258516 4.666257 3.017719 3.545507 5.225129 5.766435 2.174830 4.055951 5.037347 1.078966 5.664002 6.567680 7.583774 2.262433 3.283430 7.920331 6.505238 6.643854 5.257046 5.284119 3.969751 3.761104 2.756908 5.570028 6.574967 6.306521 3.189123 4.707912 5.933679 4.798079 0.000000 4.527799 5.337594 6.143958 7.845574 6.852952 7.208960 8.409833 6.854422 8.237584 7.095226 5.741237 7.218493 8.762569 5.993542 3.455100 2.145421 5.797826 1.096493 6.309609 8.383828 4.910662 4.610137 7.178039 2.129307 3.210601 6.892543 8.970713 8.374498 7.816181 7.701710 8.251002 8.889785 9.787046 3.741584 3.859908 2.499074 2.428156 6.459164 0.000000 4.056442 4.763899 5.149690 7.686582 6.380410 7.308831 8.854159 6.321307 7.538789 6.343514 5.020214 7.037678 8.121867 5.115623 2.763278 2.168679 4.580011 1.095572 6.620673 8.611820 3.710918 3.877665 7.703032 2.142192 2.649941 6.611466 8.355052 7.462817 7.148517 6.770799 7.544749 8.458034 9.060905 2.550543 3.215948 3.075641 2.501925 5.074693 1.761991 0.000000 2.397028 4.142681 4.321400 3.866522 3.031364 2.162035 3.321016 2.979786 4.424074 4.268828 3.160151 2.871260 4.962126 4.408329 3.475594 3.454198 5.292222 4.967300 1.076397 3.244326 5.590806 4.933792 2.240240 5.675638 6.735162 2.393330 4.756169 5.146084 4.855547 4.968176 5.026294 4.658422 6.024983 4.305697 3.961989 3.017709 3.312168 5.929761 5.295670 5.565833 0.000000 5.878112 6.000001 6.882898 2.811109 3.887983 2.145362 2.139753 4.463664 4.969398 4.999629 5.813138 2.749834 5.695986 6.063081 7.276511 7.489531 7.366303 9.010645 3.248309 1.078712 8.065869 7.299747 3.204669 9.853516 10.848982 3.994764 4.319339 5.827725 4.789349 5.592201 6.490034 5.178686 6.302176 7.800686 7.812504 7.206898 7.041340 7.907601 9.279452 9.419902 4.222406 0.000000 4.671391 3.277082 5.037071 6.681779 5.580278 7.310000 9.362234 6.002805 6.896711 4.746282 5.033945 6.399256 7.948108 3.289595 4.122021 4.336860 2.261157 4.354557 7.270980 8.647665 1.079149 2.177618 8.596194 5.465370 5.646888 6.760848 7.519931 6.441733 5.305401 5.025972 7.631699 8.573965 8.677362 3.201691 4.949399 5.409804 3.921695 2.750592 4.858398 3.465475 6.438953 9.124267 0.000000 4.477622 2.080869 5.866642 5.244583 4.963429 5.952539 7.791102 5.812120 7.061662 4.496112 5.269359 5.205196 8.239448 3.200134 4.345663 3.848486 3.306294 4.273902 5.900411 7.156116 2.242688 1.078012 7.093374 5.749315 6.491602 6.291808 7.444348 6.971307 4.756932 5.298627 8.148281 8.571925 9.120847 4.019011 5.411205 4.632010 2.872715 4.338709 4.290891 3.882513 5.210600 7.649374 2.743834 0.000000 5.005382 6.708057 6.660495 5.395487 5.253094 3.246810 2.157665 5.080811 6.166149 6.660337 5.586558 4.624510 6.273151 7.055088 5.937211 5.698025 8.028500 7.034947 2.197102 3.174175 8.313382 7.537546 1.079224 7.470105 8.613476 4.105454 6.239731 7.131959 7.043914 7.320091 6.480413 5.517233 7.222813 6.901192 6.133846 4.871484 5.680402 8.641938 7.144596 7.854487 2.757905 4.192799 9.149328 7.638400 0.000000 4.664682 6.847479 5.859993 8.856831 7.432513 7.665591 8.571439 6.920661 8.125508 7.952599 5.681761 7.948166 8.197990 7.128455 3.512216 2.865820 6.900191 2.205049 6.545333 8.762951 6.423965 6.399365 7.219772 1.090175 2.092331 6.768020 9.001747 8.354908 8.857867 8.348570 7.479941 8.237569 9.188592 4.112321 3.141660 2.666114 3.838600 7.284824 2.542774 3.093096 5.534897 9.756630 6.405381 6.391066 6.965929 0.000000 5.885659 8.035352 6.262816 10.415236 8.678873 9.406332 10.536781 8.005276 8.934924 8.941793 6.548559 9.476485 8.883047 8.027695 4.526558 4.491560 7.415265 3.507569 8.432110 10.593538 6.985332 7.403575 9.233453 2.114561 1.085679 8.067137 9.943431 8.921750 9.935700 9.091069 7.976825 9.143121 9.721862 4.666421 3.901492 4.711526 5.464457 7.498853 4.118934 3.732595 7.396069 11.526172 6.669586 7.563897 9.070380 2.432847 0.000000 5.336008 6.837623 5.656794 9.619502 7.935464 8.999646 10.447113 7.479541 8.426362 7.921782 5.976828 8.805420 8.658294 6.824016 3.885190 3.913756 6.031744 2.785782 8.221196 10.291888 5.455566 6.025835 9.226480 2.114780 1.087275 7.761266 9.407096 8.251610 8.867458 8.071323 7.832214 9.073566 9.484677 3.630611 3.622149 4.543547 4.669044 6.121380 3.528673 2.461191 7.151287 11.137348 4.986982 6.219861 9.258358 3.073053 1.851010 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2782540 0.1568261 0.1450127 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= 1.02D-06 NBF= 1182 NBsUse= 1182 1.00D-06 EigRej= -1.00D+00 NBFU= 1182 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1314 1314 1314 1314 1314 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1165.29443709129 -1165.36712423534 -0.072687144052 -1165.36714704427 -0.000022808927 -1165.36743905603 -0.000292011768 -1165.36748310247 -0.000044046436 -1165.36748870404 -0.000005601571 -1165.36748909952 -0.000000395480 -1165.36748913447 -0.000000034949 -1165.36748913684 -0.000000002372 -1165.36748913732 -0.000000000477 -1165.36748913726 0.000000000057 -1165.36748914 11 1.160079901343e+03 -7.377110051022e+03 2.721053385207e+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. PT53956.300S Wed Jan 12 10:12:39 2022 GINC-DEPAZ06 PAULAPLA 12-Jan-2022 0 Single Point pefurazoate CONF915 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1165.3674891 RMSD=4.229e-09 Dipole=-1.2057695,-1.7858825,1.3234885 Quadrupole=0.1389867,7.1388415,-7.2778282,-10.4106194,4.9866852,15.045631 PG=C01 [X(C18H23N3O4)] 0 0.3106064949 -0.7934238439 0.7362157286 0 -1.7899374372 -0.4230865444 -1.9249842192 0 -0.912869508 -0.2469698711 2.5437853181 0 -0.3122700821 2.6993044877 -2.3033042924 0 -0.5404192552 1.720478092 -0.2502031802 0 1.6017917605 2.2321958331 -1.1436767248 0 3.6732221682 2.98630051 -1.400200874 0 -0.0219324065 1.5191105024 1.1170774973 0 -0.5719223026 2.5499140208 2.1138659108 0 -1.9925481006 1.5201724861 -0.4623271704 0 -0.2765146835 0.0696290042 1.5625355775 0 0.1731043889 2.2361531168 -1.2807623464 0 0.2713266295 2.6266212795 3.3890408303 0 -2.3334071689 0.1060979752 -0.7819653933 0 0.1056389937 -2.2153304655 0.9869660641 0 0.7535776228 -2.964786581 -0.1605273541 0 -3.108488763 -0.8263285131 -0.1664270717 0 0.4803750786 -4.4777105878 -0.0816202204 0 2.4485807333 1.1729461837 -0.8310323371 0 2.4024101709 3.2909051514 -1.4977954661 0 -3.0473026586 -2.010884574 -0.9768411006 0 -2.232837485 -1.7147906358 -2.0216350879 0 3.7116460541 1.6616939722 -0.9949870288 0 1.0956363367 -5.1285619868 1.1256604857 0 0.4241484463 -5.7723901723 2.0793814266 0 1.060068907 1.6321831202 1.0839619381 0 -0.5682547802 3.5210663398 1.6109773851 0 -1.6080577975 2.3145424465 2.3670521166 0 -2.3084743613 2.1843199167 -1.265559392 0 -2.5280582877 1.8106307814 0.4399392414 0 0.2911896671 1.6697257652 3.9158074724 0 1.3031680584 2.9125609621 3.1610093586 0 -0.1405769162 3.3749495344 4.0714234017 0 -0.9690450606 -2.4015357885 1.0351576078 0 0.5495315457 -2.4617763123 1.9533071235 0 1.8326039639 -2.7770571016 -0.1579211006 0 0.3547286988 -2.5755054792 -1.1015117946 0 -3.6454134584 -0.6893724202 0.7593823283 0 0.8939768398 -4.9401914022 -0.9856898864 0 -0.6002071502 -4.6577777096 -0.0955947003 0 2.0678087813 0.2055203432 -0.5522300988 0 1.9848055363 4.2390240552 -1.7982906602 0 -3.5365078902 -2.9555671187 -0.7956924421 0 -1.8836589015 -2.2714238 -2.8762367324 0 4.6452941468 1.1389248455 -0.8544937325 0 2.1793621842 -5.041526456 1.2059337727 0 0.9302539374 -6.2200101725 2.9292005838 0 -0.6575728095 -5.8757091155 2.0423511807