Gaussian 16 GINC-CIBELES2-300 PAULAPLA Optimization pefurazoate CONF1065 octanol EM64L-G16RevC.01 11-Jan-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 48 48 92 92 688 (5D, 7F) 6-311+G(d,p) 138 138 C1[X(C18H23N3O4)] C1[X(C18H23N3O4)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 322.2102999999998 0 1 AuxInfo=1/0/N:25,13,24,9,18,16,21,17,23,19,15,22,10,20,14,8,11,12,7,6,5,3,4,2,1/CRV:1.3,3.3,7.3,8.3,9.3,10.3,12.3,14.3,15.3,17.3,18.3,19.2,22.1,23.1/rA:48OOO1O1NNN2CCCC3C3CC3CCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s8;s5;s1s3s8;s4s5s6;s9;s2s10;s1;s15;s14;s16;s6;s6s7;s17;s2s21;s7s19;s18;s24;s8;s9;s9;s10;s10;s13;s13;s13;s15;s15;s16;s16;s17;s18;s18;s19;s20;s21;s22;s23;s24;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-3048770/Gau-4621.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-3048770/" chk=/home/paulapla/almacen/ADAMA/censo_results/pefurazoate/octanol/CONF1065/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 CONF1065 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 1.3147 1.4369 1.3508 1.3462 1.2057 1.212 1.4591 1.4658 1.3509 1.4169 1.3797 1.3644 1.297 1.3713 1.5306 1.53 1.0927 1.5206 1.0918 1.0903 1.4816 1.0881 1.0912 1.09 1.0918 1.091 1.3556 1.5107 1.0933 1.091 1.5286 1.092 1.0937 1.4271 1.0785 1.4952 1.0924 1.0958 1.3572 1.0763 1.0787 1.3529 1.0779 1.0785 1.0787 1.3276 1.0875 1.0829 1.0846 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 48 118.3468 107.6352 116.4184 124.431 117.0334 129.6472 123.1283 106.8104 105.7742 112.5294 109.7894 108.0562 115.6127 105.9291 104.2547 112.2458 111.7428 107.3829 110.3939 108.7632 106.0295 112.2979 108.3603 110.4839 110.3 108.8066 106.4283 124.3662 112.83 122.6955 124.7601 118.4186 116.8213 110.1693 111.5592 112.9772 107.2303 106.9226 107.7065 117.5444 109.7911 132.6574 108.2481 109.092 109.8122 111.2737 110.3132 108.0891 114.3453 106.2878 109.5893 109.7029 110.183 106.3681 106.3424 126.2444 127.4126 111.6351 110.5827 108.668 109.699 109.2688 106.8556 105.1173 122.8703 131.9552 111.6068 122.1237 126.2545 105.8004 127.5888 126.6103 110.4221 116.6956 132.8776 110.673 121.9277 127.3974 125.0144 116.0745 118.9077 121.6063 121.8592 116.5343 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 -3.3867 -179.6827 -164.2777 74.4977 -43.7924 178.2339 -0.9198 0.9441 -179.7403 -55.4523 74.8358 -172.0514 107.463 -122.2489 -9.1361 -62.0793 175.8349 59.5983 133.7063 11.6205 -104.6161 -155.6273 24.4303 7.1925 -172.7498 -133.5516 46.3945 38.0524 -142.0014 173.3715 -4.1766 0.7104 -176.8378 -174.5969 6.7252 -1.3417 179.9804 1.3673 179.9788 -0.8939 178.6412 -54.8547 69.788 -174.3402 177.8922 -57.4651 58.4067 63.0077 -172.3497 -56.4778 -141.0052 42.6278 -12.3912 171.2417 103.446 -72.9211 -174.1157 -55.1404 66.3751 60.4998 179.4751 -59.0094 -55.4401 63.5351 -174.9494 -72.2015 106.7156 48.7752 -132.3076 165.1683 -15.9146 0.5479 -179.7101 -178.4317 1.3103 -62.9475 175.8725 61.3147 56.9179 -64.2621 -178.8198 176.88 55.7 -58.8578 -177.3686 60.1992 -56.7891 -58.0929 179.4749 62.4866 58.6863 -63.7459 179.2657 0.0272 179.7941 -179.7109 0.056 -119.8975 59.4237 3.0399 -177.6389 119.875 -60.8038 0.0915 -179.4118 177.3221 -2.1812 -0.5972 -179.7628 179.633 0.4673 179.3244 -0.4709 0.021 -179.7744 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2321.0790757283 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= 2.81D-06 NBF= 688 NBsUse= 687 1.00D-06 EigRej= 7.73D-07 NBFU= 687 Berny optimization. local minimum Step number 14 out of a maximum of 258 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00267 0.00366 0.00381 0.00473 0.00599 0.00629 0.00774 0.00888 0.01200 0.01470 0.01661 0.01748 0.01813 0.01912 0.02074 0.02232 0.02282 0.02301 0.02422 0.02471 0.02492 0.02578 0.02629 0.02654 0.02956 0.03023 0.03047 0.03076 0.03258 0.03580 0.04112 0.04212 0.04504 0.04857 0.04924 0.05012 0.05222 0.05396 0.05496 0.05514 0.05525 0.05679 0.06118 0.06719 0.06913 0.07468 0.08384 0.08547 0.09323 0.10146 0.11267 0.12294 0.12384 0.12818 0.13488 0.13592 0.15270 0.15942 0.15991 0.15999 0.15999 0.16000 0.16000 0.16001 0.16003 0.16021 0.16070 0.16243 0.19551 0.21601 0.21800 0.21944 0.22001 0.22094 0.22269 0.22987 0.23244 0.23459 0.23627 0.24207 0.24496 0.24891 0.25024 0.25634 0.25922 0.27335 0.29147 0.29478 0.30148 0.30391 0.31481 0.32099 0.32973 0.33850 0.34161 0.34388 0.34447 0.34506 0.34541 0.34581 0.34600 0.34650 0.34698 0.34772 0.34802 0.34902 0.34966 0.35027 0.35100 0.35436 0.35647 0.35964 0.36153 0.36174 0.36181 0.36255 0.36296 0.36511 0.36858 0.38309 0.39590 0.42760 0.44510 0.46605 0.47030 0.47655 0.50640 0.51678 0.52950 0.54201 0.55114 0.60157 0.60182 0.61999 0.65429 0.67862 0.98362 1.01451 -1.45917399e-07 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 2.51266 2.76014 2.59291 2.57953 2.29323 2.31191 2.78851 2.80595 2.56543 2.70470 2.63104 2.59824 2.47482 2.62080 2.90637 2.90306 2.06139 2.88928 2.06374 2.06293 2.80652 2.05618 2.06272 2.06584 2.06875 2.06627 2.57263 2.86156 2.06567 2.06186 2.90650 2.07069 2.06974 2.71064 2.03849 2.83721 2.06710 2.07549 2.57680 2.03497 2.03798 2.56759 2.03917 2.03741 2.03938 2.51829 2.05999 2.05172 2.05482 2.04468 1.87149 2.04794 2.15624 2.03205 2.25720 2.15624 1.86489 1.84521 1.96504 1.92364 1.87509 2.01491 1.86246 1.80963 1.95839 1.92788 1.86737 1.93498 1.91478 1.85638 1.96671 1.86949 1.92196 1.91742 1.90762 1.87837 2.16558 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0.00006 0.00017 -0.00017 -0.00021 -0.00020 -0.00008 -0.00011 -0.00011 -0.00022 0.00013 -0.00038 -0.00004 0.00039 0.00007 0.00028 -0.00004 -0.00010 -0.00022 -0.00001 -0.00012 0.00010 0.00009 0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00003 0.00013 0.00020 0.00022 0.00019 0.00025 0.00027 0.00015 0.00021 0.00023 -0.00034 -0.00031 -0.00038 -0.00035 -0.00044 -0.00041 -0.00025 -0.00024 -0.00023 -0.00040 -0.00040 -0.00038 -0.00033 -0.00033 -0.00031 -0.00009 -0.00004 -0.00002 0.00003 0.00000 0.00005 -0.00017 -0.00030 -0.00021 -0.00035 0.00005 0.00003 0.00006 0.00001 -0.00001 0.00002 0.00010 0.00008 0.00012 0.00021 0.00020 0.00021 0.00021 0.00020 0.00022 0.00019 0.00018 0.00020 0.00021 0.00004 0.00035 0.00018 -0.00009 -0.00007 -0.00007 -0.00005 -0.00008 -0.00007 0.00000 0.00004 0.00014 0.00018 -0.00019 -0.00017 -0.00001 0.00000 0.00002 0.00002 0.00001 0.00000 2.51263 2.76025 2.59292 2.57956 2.29322 2.31192 2.78856 2.80596 2.56538 2.70471 2.63108 2.59824 2.47478 2.62081 2.90632 2.90306 2.06139 2.88925 2.06375 2.06295 2.80661 2.05619 2.06269 2.06585 2.06876 2.06629 2.57263 2.86151 2.06566 2.06186 2.90650 2.07070 2.06974 2.71068 2.03850 2.83721 2.06710 2.07549 2.57681 2.03498 2.03798 2.56759 2.03917 2.03741 2.03938 2.51830 2.05999 2.05172 2.05482 2.04464 1.87149 2.04773 2.15636 2.03210 2.25718 2.15623 1.86490 1.84521 1.96504 1.92360 1.87515 2.01490 1.86237 1.80971 1.95839 1.92801 1.86733 1.93495 1.91474 1.85636 1.96666 1.86956 1.92190 1.91744 1.90766 1.87836 2.16565 1.96424 2.15112 2.17910 2.06919 2.03481 1.92442 1.93919 1.95640 1.88187 1.87804 1.88111 2.03926 1.91301 2.33078 1.87521 1.88765 1.88752 1.95789 1.95130 1.90181 1.98122 1.87113 1.90428 1.91729 1.91957 1.86633 1.86217 2.19650 2.22436 1.95862 1.91751 1.89033 1.91933 1.90620 1.86945 1.83732 2.12561 2.31983 1.94621 2.12108 2.21580 1.85273 2.22469 2.20576 1.92528 2.02534 2.33254 1.93089 2.12283 2.22940 2.18504 2.01998 2.07808 2.12345 2.12091 2.03883 -0.03327 -3.10594 -3.03870 1.12750 -0.92964 3.11340 -0.01297 0.01285 -3.13533 -0.95237 1.32479 -2.99781 1.85249 -2.15353 -0.19294 -0.99951 -3.11014 1.13530 2.45464 0.34401 -1.69373 -2.66976 0.48622 0.13787 -2.98934 -2.36010 0.76806 0.66132 -2.49371 3.04809 -0.06591 0.01109 -3.10291 -3.06532 0.09088 -0.02077 3.13542 0.02109 -3.13608 -0.01373 3.11651 -0.98695 1.18183 -3.08779 3.06636 -1.04804 0.96552 1.06605 -3.04835 -1.03479 -2.50141 0.70844 -0.25101 2.95884 1.77933 -1.29400 -3.08452 -0.99907 1.10685 1.03374 3.11919 -1.05808 -1.01138 1.07406 -3.10321 -1.31796 1.80385 0.76510 -2.39629 2.82242 -0.33896 0.00820 3.13231 -3.11465 0.00946 -1.10900 3.05363 1.03839 0.96333 -1.15723 3.11071 3.10583 0.98528 -1.02997 -3.09150 1.05062 -0.98590 -0.99695 -3.13801 1.10865 1.05272 -1.08834 -3.12486 -0.00031 3.13783 -3.12405 0.01409 -2.07526 1.05240 0.06477 -3.09076 2.11152 -1.04400 0.00131 -3.12806 3.11087 -0.01849 -0.00777 -3.14118 3.13723 0.00382 3.13419 -0.01015 0.00696 -3.13739 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000099 0.000012 0.001796 0.000394 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.261514e-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 1.3296 1.4606 1.3721 1.365 1.2135 1.2234 1.4756 1.4848 1.3576 1.4313 1.3923 1.3749 1.3096 1.3869 1.538 1.5362 1.0908 1.5289 1.0921 1.0917 1.4851 1.0881 1.0915 1.0932 1.0947 1.0934 1.3614 1.5143 1.0931 1.0911 1.5381 1.0958 1.0953 1.4344 1.0787 1.5014 1.0939 1.0983 1.3636 1.0769 1.0784 1.3587 1.0791 1.0781 1.0792 1.3326 1.0901 1.0857 1.0874 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 11 14 8 8 10 12 12 19 20 5 5 5 9 9 11 8 8 8 13 13 27 5 5 5 14 14 29 1 1 3 4 4 5 9 9 9 31 31 32 2 2 10 1 1 1 16 16 34 15 15 15 18 18 36 14 14 21 16 16 16 24 24 39 6 6 23 6 6 7 17 17 22 2 2 21 7 7 19 18 18 25 24 24 47 1 2 5 5 5 6 6 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 15 22 10 12 12 19 20 20 23 9 11 26 11 26 26 13 27 28 27 28 28 14 29 30 29 30 30 3 8 8 5 6 6 31 32 33 32 33 33 10 17 17 16 34 35 34 35 35 18 36 37 36 37 37 21 38 38 24 39 40 39 40 40 23 41 41 7 42 42 22 43 43 21 44 44 19 45 45 25 46 46 47 48 48 117.1515 107.2286 117.3383 123.5432 116.4276 129.3278 123.5435 106.8506 105.7227 112.5883 110.2164 107.4347 115.4458 106.7111 103.6841 112.2072 110.4593 106.9924 110.8661 109.709 106.3629 112.6844 107.1138 110.1202 109.86 109.2986 107.6227 124.0786 112.5438 123.2532 124.8556 118.5566 116.5831 110.2617 111.1077 112.0913 107.8225 107.6056 107.7798 116.8437 109.6064 133.5421 107.4439 108.1555 108.1483 112.1777 111.8011 108.9622 113.5151 107.209 109.1066 109.8515 109.9833 106.9342 106.6952 125.8489 127.4475 112.2206 109.8641 108.3083 109.9693 109.2166 107.1125 105.2724 121.7877 132.9153 111.509 121.5262 126.9587 106.1534 127.4653 126.381 110.3108 116.0465 133.6412 110.631 121.6308 127.7346 125.1928 115.7365 119.066 121.6649 121.5184 116.8166 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 15 15 11 11 11 22 22 14 14 10 10 10 12 12 12 8 8 8 12 12 12 8 8 10 10 19 19 20 20 12 12 20 20 12 12 19 19 23 23 20 20 5 5 5 11 11 11 26 26 26 5 5 9 9 26 26 8 8 8 27 27 27 28 28 28 5 5 29 29 30 30 2 2 10 10 1 1 1 34 34 34 35 35 35 15 15 15 36 36 36 37 37 37 14 14 38 38 16 16 39 39 40 40 6 6 41 41 17 17 43 43 18 18 46 1 1 1 1 1 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 19 19 19 19 21 21 21 21 24 24 24 11 11 15 15 15 14 14 22 22 8 8 8 8 8 8 10 10 10 10 10 10 12 12 12 12 12 12 12 12 19 19 19 19 20 20 20 20 20 20 23 23 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 17 17 17 17 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 21 21 21 21 24 24 24 24 24 24 23 23 23 23 22 22 22 22 25 25 25 3 8 16 34 35 10 17 21 44 9 11 26 9 11 26 14 29 30 14 29 30 4 6 4 6 4 5 4 5 23 41 23 41 7 42 7 42 6 42 19 45 13 27 28 13 27 28 13 27 28 1 3 1 3 1 3 31 32 33 31 32 33 31 32 33 2 17 2 17 2 17 21 38 21 38 18 36 37 18 36 37 18 36 37 24 39 40 24 39 40 24 39 40 22 43 22 43 25 46 25 46 25 46 7 45 7 45 2 44 2 44 47 48 47 -1.8739 -177.9272 -174.1259 64.5787 -53.2843 178.3792 -0.7461 0.7313 -179.6457 -54.5794 75.8949 -171.7784 106.1345 -123.3913 -11.0646 -57.258 -178.1863 65.0596 140.6452 19.7168 -97.0373 -152.9535 27.8507 7.9211 -171.2747 -135.2462 44.0025 37.8745 -142.8768 174.6485 -3.7637 0.6359 -177.7763 -175.6352 5.2022 -1.1906 179.6468 1.2086 -179.6847 -0.7867 178.5646 -56.5558 67.7028 -176.9298 175.6785 -60.0629 55.3044 61.0718 -174.6696 -59.3023 -143.3007 40.6083 -14.3599 169.5491 101.9733 -74.1177 -176.7154 -57.2287 63.4307 59.2522 178.7389 -60.6016 -57.929 61.5577 -177.7829 -75.5084 103.3548 43.8382 -137.2986 161.7129 -19.4239 0.4793 179.4854 -178.4439 0.5621 -63.5438 174.9587 59.4916 55.194 -66.3035 178.2294 177.9451 56.4475 -59.0196 -177.1423 60.1848 -56.5004 -57.1335 -179.8064 63.5084 60.3054 -62.3676 -179.0528 -0.03 179.7823 -179.0152 0.7971 -118.8988 60.3023 3.7147 -177.0842 120.9857 -59.8132 0.0747 -179.2269 178.2318 -1.0699 -0.4344 -179.9663 179.7507 0.2187 179.5747 -0.5828 0.398 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0576044469 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 322.2102999999998 AuxInfo=1/0/N:25,13,24,9,18,16,21,17,23,19,15,22,10,20,14,8,11,12,7,6,5,3,4,2,1/CRV:1.3,3.3,7.3,8.3,9.3,10.3,12.3,14.3,15.3,17.3,18.3,19.2,22.1,23.1/rA:48OOO1O1NNN2CCCC3C3CC3CCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s8;s5;s1s3s8;s4s5s6;s9;s2s10;s1;s15;s14;s16;s6;s6s7;s17;s2s21;s7s19;s18;s24;s8;s9;s9;s10;s10;s13;s13;s13;s15;s15;s16;s16;s17;s18;s18;s19;s20;s21;s22;s23;s24;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.091820 0.000000 2.229795 2.966541 0.000000 5.776155 4.253408 4.721807 0.000000 3.515789 3.060875 2.832274 2.271743 0.000000 4.987031 4.844798 3.828807 2.260791 2.357982 0.000000 6.617752 6.957178 5.518310 4.042819 4.518354 2.201682 0.000000 2.372841 3.751990 2.405776 3.583540 1.459075 2.863872 4.696534 0.000000 2.721361 4.686482 3.712839 4.360386 2.486543 3.977148 5.621927 1.530572 0.000000 3.929085 2.422927 3.504090 2.729570 1.465811 3.692725 5.875273 2.486089 2.982388 0.000000 1.314728 3.308529 1.205744 4.633106 2.445696 3.805920 5.555868 1.530005 2.590020 3.117707 0.000000 4.707884 3.879035 3.684672 1.211976 1.350915 1.416944 3.543618 2.486529 3.475365 2.402831 3.540989 0.000000 4.225385 5.619503 4.931114 4.076170 2.952485 3.936152 5.329435 2.533192 1.520595 3.460531 3.927466 3.452961 0.000000 3.496757 1.350795 3.069261 3.986304 2.447768 4.659863 6.844347 3.012642 3.600664 1.481555 2.884231 3.547719 4.515704 0.000000 1.436852 4.516134 2.691899 6.944855 4.723924 6.118547 7.673964 3.723596 4.143048 5.005640 2.363671 5.893048 5.654409 4.218176 0.000000 2.388785 5.528017 4.142036 8.050041 5.785793 7.367060 8.931625 4.725909 4.693217 5.862363 3.607678 7.041773 6.175347 5.035821 1.510735 0.000000 3.273825 2.214084 3.540935 5.265975 3.514301 5.786761 7.928052 3.622163 3.851155 2.598903 3.186024 4.753124 4.966906 1.355560 3.731573 4.199629 0.000000 2.963997 6.718621 4.997634 8.617393 6.361622 7.731448 9.065609 5.088248 4.755874 6.617362 4.259382 7.553922 6.098723 6.063198 2.554004 1.528610 5.318042 0.000000 4.748247 5.019058 3.326133 3.476420 3.043842 1.379702 2.244218 3.130952 4.456767 4.431380 3.576414 2.531021 4.760216 5.049889 5.663323 7.027238 6.066759 7.400262 0.000000 6.158161 6.150367 5.140068 2.833394 3.551787 1.364449 1.297042 3.983671 4.831576 4.807660 5.056825 2.445947 4.413627 5.921539 7.332730 8.537200 7.053366 8.751538 2.203220 0.000000 3.801325 2.216689 3.714504 6.152341 4.482903 6.559452 8.656454 4.589013 5.064177 3.697108 3.749950 5.635321 6.280395 2.227701 3.745453 4.242257 1.427054 5.616027 6.616709 7.892138 0.000000 4.229749 1.346205 3.362734 5.594105 4.216050 6.019019 8.076504 4.599366 5.425116 3.565460 3.775387 5.150840 6.549564 2.176863 4.233471 5.087484 2.217724 6.458059 6.008510 7.358473 1.352926 0.000000 5.848107 6.361569 4.560524 4.329844 4.272281 2.173082 1.371289 4.268633 5.424705 5.684218 4.780323 3.564364 5.510675 6.392185 6.735417 8.073262 7.403046 8.285439 1.357205 2.128327 7.963233 7.344971 0.000000 4.335909 7.832080 6.406133 9.873697 7.628035 9.124243 10.481302 6.400247 5.856923 7.720418 5.649762 8.862253 7.101359 7.113104 3.866894 2.501564 6.182388 1.495247 8.862738 10.125538 6.439204 7.451034 9.748406 0.000000 5.063491 8.492935 7.251423 10.229530 8.054453 9.606937 10.956549 6.844192 6.019048 8.072342 6.350639 9.278697 7.073646 7.609692 4.887355 3.563299 6.659860 2.505242 9.499757 10.526628 7.111395 8.208035 10.362522 1.327584 0.000000 2.918728 4.589578 2.743051 3.747718 2.076343 2.372268 3.839929 1.092694 2.110599 3.392056 2.087634 2.568413 2.744434 4.019091 4.192491 5.266090 4.684105 5.434106 2.445724 3.327697 5.559707 5.459032 3.389603 6.808128 7.271559 0.000000 2.750604 4.399540 3.971470 4.757037 2.849694 4.771301 6.583114 2.184652 1.091785 2.792572 2.858026 4.015095 2.158991 3.161119 4.039846 4.366935 3.124494 4.583472 5.282404 5.712651 4.427944 4.998208 6.356972 5.525207 5.622575 3.039640 0.000000 2.539033 5.439903 3.971982 5.312399 3.394712 4.571073 5.947349 2.128050 1.090323 4.001345 2.796584 4.334610 2.137192 4.421262 3.872539 4.265982 4.471028 4.023190 4.815959 5.350350 5.564925 6.022003 5.655637 5.123101 5.270610 2.372414 1.743048 0.000000 4.970370 2.652127 4.245489 2.266316 2.082639 3.835559 5.968107 3.392081 3.943213 1.088110 4.059768 2.439025 4.141332 2.120748 5.991985 6.892480 3.334663 7.695605 4.718540 4.826555 4.264704 3.904927 5.908900 8.792743 9.135737 4.150518 3.799042 4.995062 0.000000 4.125289 3.306817 4.245101 3.274274 2.111593 4.292644 6.381823 2.763103 2.652153 1.091213 3.590194 3.028785 2.930610 2.104308 5.291289 5.910673 2.766420 6.515017 5.143864 5.259483 4.092001 4.274156 6.322026 7.486705 7.664042 3.699386 2.241497 3.702856 1.745376 0.000000 4.780632 6.457827 5.820449 5.057060 3.983618 4.998516 6.245666 3.473819 2.154838 4.293358 4.732415 4.521079 1.090018 5.258459 6.159053 6.440402 5.506933 6.180891 5.801263 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6.585631 1.076862 3.246119 5.923837 5.309889 2.240243 8.079439 8.824543 2.473983 5.087278 4.745615 4.557662 5.055289 6.106159 4.789792 5.163941 4.514528 4.928385 6.879745 6.649846 6.094956 6.184776 6.398153 0.000000 6.791127 6.733665 5.956406 2.752652 3.934160 2.145732 2.139269 4.494282 5.107312 5.014741 5.739229 2.745043 4.389718 6.317593 8.050386 9.155921 7.432286 9.200260 3.249225 1.078450 8.429514 8.011068 3.205057 10.518104 10.798225 3.946271 5.914360 5.731099 4.930067 5.252007 5.267357 3.752365 4.030360 8.058056 8.316980 10.088285 9.281985 7.671753 8.384774 9.246219 4.223627 0.000000 4.274178 3.275900 4.551323 7.333901 5.517304 7.641144 9.705242 5.426462 5.686878 4.744154 4.508558 6.756310 6.990864 3.290513 3.998171 4.352147 2.259426 5.802105 7.619987 8.982300 1.079084 2.179410 8.947329 6.546192 7.255500 6.395198 4.930596 5.998736 5.332157 5.053460 7.418024 7.786620 7.016596 4.895263 3.126609 4.502888 3.794257 2.746723 5.988951 6.437482 6.799468 9.444860 0.000000 4.987960 2.078019 3.896640 6.390025 5.060465 6.699244 8.675953 5.444354 6.340936 4.488048 4.514354 5.936604 7.513073 3.199062 4.800389 5.833378 3.303978 7.230595 6.530487 8.051837 2.242869 1.078149 7.831209 8.325615 9.212257 6.229658 5.915333 6.858237 4.652379 5.288736 8.255437 8.093022 7.337602 5.270641 3.799502 5.976703 5.700244 4.335824 7.358319 7.541585 5.645706 8.611585 2.744275 0.000000 6.271769 7.165860 4.988132 5.428382 5.213191 3.246654 2.158223 5.054220 6.244516 6.639361 5.307915 4.624126 6.442843 7.246760 6.952425 8.215775 8.179638 8.178843 2.196642 3.174122 8.661373 8.059031 1.079195 9.616480 10.282076 4.136554 7.166868 6.355240 6.856210 7.300880 7.408695 5.732722 6.652668 6.395462 7.308872 8.866738 8.812794 8.643769 7.705776 7.739487 2.758112 4.192837 9.507187 8.327829 0.000000 5.005517 8.538832 6.886204 10.776433 8.508376 9.793268 10.958643 7.216036 6.862968 8.765452 6.298036 9.690303 8.137886 8.028645 4.256009 2.853304 7.138085 2.205416 9.333492 10.769700 7.128332 8.014752 10.105030 1.090098 2.091813 7.500740 6.700184 6.029884 9.815204 8.755271 8.121631 8.479549 8.991612 4.475590 4.932948 2.641912 3.191819 6.759335 3.090677 2.544346 8.687145 11.399964 6.749628 8.539707 10.247007 0.000000 6.103517 9.705344 8.275288 11.379431 9.220735 10.566901 11.692716 7.906725 7.094418 9.401703 7.406936 10.377752 8.062764 8.894707 5.864767 4.465870 7.954789 3.505435 10.360664 11.393218 8.285257 9.346330 11.081209 2.115123 1.085724 8.197455 6.882674 6.195730 10.484711 9.111094 7.723187 8.446657 8.974962 6.270207 6.616515 4.675316 4.358757 7.279398 3.727361 4.125818 9.904584 11.845177 7.962070 10.058692 11.345103 2.432341 0.000000 4.856507 8.573690 7.075790 9.742287 7.666303 8.937144 10.043930 6.333451 5.404761 7.940200 6.073490 8.757763 6.272330 7.645155 5.018349 3.891669 6.868328 2.782603 8.843217 9.694696 7.453506 8.444686 9.544169 2.115014 1.087363 6.580585 5.300256 4.468586 9.025343 7.599392 5.921039 6.623468 7.220819 5.471840 5.878799 4.515634 3.757250 6.162697 2.455342 3.534372 8.499617 10.090406 7.358226 9.258371 9.892655 3.072712 1.851041 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2923248 0.1453338 0.1198465 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= 708 707 707 707 708 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 2291.4662000545 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 -0.0551436283 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 2298.0523930865 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 -0.0577007847 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 2295.9478447961 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 -0.0562986805 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 2310.7641674618 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 -0.0580000848 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 2303.3865207008 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 -0.0570033935 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 2301.8781980914 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 -0.0569059944 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 2302.8029514429 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 -0.0569985218 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 2302.5607188522 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 -0.0570263373 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 2302.4374891336 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 -0.0570242317 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 2302.5130448914 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 -0.0570358820 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 2302.4307707956 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 -0.0570148549 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 2302.3894884633 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 -0.0570123055 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 2302.3482358806 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 -0.0570039566 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= 2.79D-06 NBF= 688 NBsUse= 687 1.00D-06 EigRej= 7.90D-07 NBFU= 687 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 710 707 708 708 710 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1164.60493277810 -1164.82641394923 -0.221481171131 -1165.20181490986 -0.375400960626 -1165.26740162012 -0.065586710263 -1165.28467980268 -0.017278182559 -1165.28539985881 -0.000720056129 -1165.28548110932 -0.000081250513 -1165.28548799517 -0.000006885847 -1165.28548846585 -0.000000470685 -1165.28548856399 -0.000000098135 -1165.28548856899 -0.000000005006 -1165.28548857012 -0.000000001130 -1165.28548857002 0.000000000100 -1165.28548857030 -0.000000000276 -1165.28548857 14 1.161097597297e+03 -7.358459274336e+03 2.711052663238e+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. -4.01569654e+00 7.22380595e-02 5.43714463e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.001219904 -0.002085355 0.012737491 0.003801000 0.011809505 -0.012623226 -0.000654783 -0.001209786 -0.014404032 -0.010200731 0.016494284 -0.001091806 -0.000293652 0.001399575 -0.001045968 -0.002149823 -0.001245739 0.000954886 0.014160521 0.007052713 -0.002554023 0.006366132 -0.002532809 0.002163117 -0.000117446 -0.002349468 0.004424732 -0.008400498 0.002464700 0.002850720 0.002873311 0.007298621 0.002610424 0.002518868 -0.008357776 0.002364559 0.000766188 0.003655308 0.002804027 0.002237133 0.005661870 0.012195687 -0.002421319 -0.010624927 -0.005635989 -0.002003073 -0.000219222 -0.001139970 -0.001645154 -0.003365797 0.007437270 0.002005193 0.000712585 0.000894254 -0.001004441 -0.009674903 -0.005502889 -0.004711551 0.012316086 0.009494098 -0.002610900 -0.006314628 0.003129237 -0.006863504 -0.010655195 -0.010176378 0.007252976 -0.008165354 -0.007701742 0.000961357 -0.001604931 -0.001268323 -0.000853234 0.000152891 0.004590800 -0.001409294 -0.000445620 -0.000870634 -0.000943263 -0.000568022 -0.001686589 0.000486823 -0.001843948 -0.000899305 0.001081988 -0.000078970 -0.001695586 0.000499633 -0.000407347 0.000195979 -0.000006483 -0.000585094 0.002421731 0.001733450 0.000415391 -0.001247122 -0.001380776 0.000789775 -0.001704960 0.001505255 0.001606990 -0.000049435 -0.000019254 0.002794715 -0.000070869 -0.000594727 -0.002918201 -0.000506384 -0.000504049 0.001506131 0.000564909 0.000762113 0.000186421 0.000186870 -0.000277531 0.001499223 -0.000116698 0.001237471 -0.000602413 -0.001268381 -0.001407242 -0.000154354 0.001209193 -0.001404408 -0.000520346 0.000068565 -0.000297822 -0.000758124 -0.000068074 0.000495843 0.000670553 -0.000188407 0.000456019 -0.000070532 -0.000450449 -0.000410029 -0.001447810 -0.001048525 -0.000395539 -0.001526633 0.001385023 0.000559348 0.001845965 0.000332193 0.016494284 0.004626711 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1165.28944933824 -1165.28945321183 -0.000003873591 -1165.28945317046 0.000000041371 -1165.28945328666 -0.000000116199 -1165.28945328936 -0.000000002702 -1165.28945328974 -0.000000000376 -1165.28945328990 -0.000000000167 -1165.28945329007 -0.000000000168 -1165.28945329 8 1.160426457627e+03 -7.320591430742e+03 2.692581981121e+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) PT179063.200S Tue Jan 11 22:51:44 2022 -4.01868202e+00 5.04303365e-01 7.01830748e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1165.2894533 3.852E-9 1.52E-5 -1.5043826,-3.7316967,5.2360793,-5.5945178,2.6171686,13.5169495 C01 [X(C18H23N3O4)] -1.4650158 -3.2642918 2.0235665 0.000018947 0.000037341 0.000022685 0.000012568 0.000022697 0.000005874 0.000006780 0.000015182 0.000013584 -0.000011611 -0.000003553 -0.000014955 0.000009235 0.000042953 -0.000053414 -0.000011331 0.000013942 -0.000006804 -0.000017559 0.000017632 0.000016736 -0.000010404 -0.000024607 0.000024471 -0.000007678 0.000020061 -0.000032214 0.000011613 0.000023499 0.000030016 -0.000023417 -0.000030494 -0.000012429 0.000026878 -0.000009140 0.000051452 0.000002532 -0.000021858 -0.000015511 -0.000015853 -0.000049861 -0.000010463 -0.000009386 -0.000039374 -0.000019403 0.000010132 0.000019391 -0.000007270 0.000003651 0.000023444 0.000026409 -0.000002365 -0.000002942 -0.000002094 -0.000013958 -0.000019128 -0.000031789 0.000016569 -0.000005404 -0.000018773 -0.000022610 -0.000000418 -0.000002561 -0.000010623 -0.000024827 0.000005042 -0.000000158 -0.000004811 0.000003601 0.000001533 0.000001440 -0.000010301 0.000000468 -0.000002181 -0.000002559 0.000001031 -0.000006589 0.000019482 -0.000002455 -0.000000597 0.000019308 0.000012722 -0.000006284 -0.000000130 -0.000005305 0.000010788 0.000009687 0.000016819 -0.000001651 -0.000002049 0.000000287 -0.000002247 0.000006432 0.000005233 -0.000003076 -0.000001463 -0.000001113 0.000008471 -0.000001969 -0.000005309 -0.000000664 0.000000325 -0.000008482 0.000004204 0.000005540 -0.000008852 -0.000003356 -0.000005181 -0.000002451 -0.000001544 0.000001301 0.000017358 -0.000010623 0.000004102 0.000004669 0.000000894 0.000000255 -0.000001352 0.000001393 -0.000006213 0.000001598 -0.000002754 -0.000000818 0.000009287 0.000003553 -0.000001078 -0.000005079 0.000004844 0.000004326 0.000002569 0.000009426 0.000000581 -0.000004453 0.000003955 -0.000006203 0.000000318 -0.000002672 -0.000002474 0.000004525 -0.000003048 -0.000002312 0.000004482 -0.000001405 -0.000000780 322.2102999999998 AuxInfo=1/0/N:25,13,24,9,18,16,21,17,23,19,15,22,10,20,14,8,11,12,7,6,5,3,4,2,1/CRV:1.3,3.3,7.3,8.3,9.3,10.3,12.3,14.3,15.3,17.3,18.3,19.2,22.1,23.1/rA:48OOO1O1NNN2CCCC3C3CC3CCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s8;s5;s1s3s8;s4s5s6;s9;s2s10;s1;s15;s14;s16;s6;s6s7;s17;s2s21;s7s19;s18;s24;s8;s9;s9;s10;s10;s13;s13;s13;s15;s15;s16;s16;s17;s18;s18;s19;s20;s21;s22;s23;s24;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-CIBELES2-300 PAULAPLA Optimization pefurazoate CONF1065 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 CONF1065 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/CONF1065/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 1.3296 1.4606 1.3721 1.365 1.2135 1.2234 1.4756 1.4848 1.3576 1.4313 1.3923 1.3749 1.3096 1.3869 1.538 1.5362 1.0908 1.5289 1.0921 1.0917 1.4851 1.0881 1.0915 1.0932 1.0947 1.0934 1.3614 1.5143 1.0931 1.0911 1.5381 1.0958 1.0953 1.4344 1.0787 1.5014 1.0939 1.0983 1.3636 1.0769 1.0784 1.3587 1.0791 1.0781 1.0792 1.3326 1.0901 1.0857 1.0874 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 48 117.1515 107.2286 117.3383 123.5432 116.4276 129.3278 123.5435 106.8506 105.7227 112.5883 110.2164 107.4347 115.4458 106.7111 103.6841 112.2072 110.4593 106.9924 110.8661 109.709 106.3629 112.6844 107.1138 110.1202 109.86 109.2986 107.6227 124.0786 112.5438 123.2532 124.8556 118.5566 116.5831 110.2617 111.1077 112.0913 107.8225 107.6056 107.7798 116.8437 109.6064 133.5421 107.4439 108.1555 108.1483 112.1777 111.8011 108.9622 113.5151 107.209 109.1066 109.8515 109.9833 106.9342 106.6952 125.8489 127.4475 112.2206 109.8641 108.3083 109.9693 109.2166 107.1125 105.2724 121.7877 132.9153 111.509 121.5262 126.9587 106.1534 127.4653 126.381 110.3108 116.0465 133.6412 110.631 121.6308 127.7346 125.1928 115.7365 119.066 121.6649 121.5184 116.8166 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 15 15 11 11 11 22 22 14 14 10 10 10 12 12 12 8 8 8 12 12 12 8 8 10 10 19 19 20 20 12 12 20 20 12 12 19 19 23 23 20 20 5 5 5 11 11 11 26 26 26 5 5 9 9 26 26 8 8 8 27 27 27 28 28 28 5 5 29 29 30 30 2 2 10 10 1 1 1 34 34 34 35 35 35 15 15 15 36 36 36 37 37 37 14 14 38 38 16 16 39 39 40 40 6 6 41 41 17 17 43 43 18 18 46 46 1 1 1 1 1 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 19 19 19 19 21 21 21 21 24 24 24 24 11 11 15 15 15 14 14 22 22 8 8 8 8 8 8 10 10 10 10 10 10 12 12 12 12 12 12 12 12 19 19 19 19 20 20 20 20 20 20 23 23 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 17 17 17 17 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 21 21 21 21 24 24 24 24 24 24 23 23 23 23 22 22 22 22 25 25 25 25 3 8 16 34 35 10 17 21 44 9 11 26 9 11 26 14 29 30 14 29 30 4 6 4 6 4 5 4 5 23 41 23 41 7 42 7 42 6 42 19 45 13 27 28 13 27 28 13 27 28 1 3 1 3 1 3 31 32 33 31 32 33 31 32 33 2 17 2 17 2 17 21 38 21 38 18 36 37 18 36 37 18 36 37 24 39 40 24 39 40 24 39 40 22 43 22 43 25 46 25 46 25 46 7 45 7 45 2 44 2 44 47 48 47 48 -1.8739 -177.9272 -174.1259 64.5787 -53.2843 178.3792 -0.7461 0.7313 -179.6457 -54.5794 75.8949 -171.7784 106.1345 -123.3913 -11.0646 -57.258 -178.1863 65.0596 140.6452 19.7168 -97.0373 -152.9535 27.8507 7.9211 -171.2747 -135.2462 44.0025 37.8745 -142.8768 174.6485 -3.7637 0.6359 -177.7763 -175.6352 5.2022 -1.1906 179.6468 1.2086 -179.6847 -0.7867 178.5646 -56.5558 67.7028 -176.9298 175.6785 -60.0629 55.3044 61.0718 -174.6696 -59.3023 -143.3007 40.6083 -14.3599 169.5491 101.9733 -74.1177 -176.7154 -57.2287 63.4307 59.2522 178.7389 -60.6016 -57.929 61.5577 -177.7829 -75.5084 103.3548 43.8382 -137.2986 161.7129 -19.4239 0.4793 179.4854 -178.4439 0.5621 -63.5438 174.9587 59.4916 55.194 -66.3035 178.2294 177.9451 56.4475 -59.0196 -177.1423 60.1848 -56.5004 -57.1335 -179.8064 63.5084 60.3054 -62.3676 -179.0528 -0.03 179.7823 -179.0152 0.7971 -118.8988 60.3023 3.7147 -177.0842 120.9857 -59.8132 0.0747 -179.2269 178.2318 -1.0699 -0.4344 -179.9663 179.7507 0.2187 179.5747 -0.5828 0.398 -179.7595 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00191 0.00223 0.00276 0.00320 0.00325 0.00350 0.00415 0.00609 0.00723 0.00778 0.01026 0.01068 0.01240 0.01414 0.01513 0.01939 0.02019 0.02059 0.02221 0.02363 0.02576 0.02800 0.03098 0.03393 0.03449 0.03766 0.03863 0.03874 0.04183 0.04308 0.04348 0.04509 0.04556 0.04575 0.04607 0.04661 0.05043 0.05195 0.05356 0.05494 0.05823 0.05978 0.06167 0.06236 0.06626 0.07089 0.07219 0.07709 0.07744 0.08875 0.08949 0.09390 0.09916 0.10121 0.10341 0.10370 0.10618 0.10651 0.11156 0.11372 0.11631 0.12185 0.12404 0.13031 0.13126 0.13506 0.14520 0.16145 0.16240 0.16553 0.16610 0.17806 0.18886 0.19366 0.20399 0.21169 0.21189 0.21357 0.22163 0.22681 0.23141 0.23599 0.24017 0.24133 0.24431 0.24780 0.27253 0.27614 0.27681 0.28989 0.29919 0.30474 0.31168 0.31207 0.32154 0.32217 0.32589 0.32772 0.32840 0.32995 0.33257 0.33300 0.33382 0.33506 0.33741 0.33789 0.34105 0.34156 0.34416 0.34476 0.34912 0.34983 0.35066 0.35451 0.35457 0.36519 0.36919 0.36987 0.37354 0.37372 0.37484 0.37614 0.37849 0.39717 0.39834 0.42433 0.42612 0.45732 0.45970 0.46411 0.47083 0.54163 0.57552 0.59207 0.61805 0.68178 0.78138 0.82149 Angle between quadratic step and forces= 72.29 degrees. 1 2 0.00083360 0.00000053 0.00000019 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 2.51266 2.76014 2.59291 2.57953 2.29323 2.31191 2.78851 2.80595 2.56543 2.70470 2.63104 2.59824 2.47482 2.62080 2.90637 2.90306 2.06139 2.88928 2.06374 2.06293 2.80652 2.05618 2.06272 2.06584 2.06875 2.06627 2.57263 2.86156 2.06567 2.06186 2.90650 2.07069 2.06974 2.71064 2.03849 2.83721 2.06710 2.07549 2.57680 2.03497 2.03798 2.56759 2.03917 2.03741 2.03938 2.51829 2.05999 2.05172 2.05482 2.04468 1.87149 2.04794 2.15624 2.03205 2.25720 2.15624 1.86489 1.84521 1.96504 1.92364 1.87509 2.01491 1.86246 1.80963 1.95839 1.92788 1.86737 1.93498 1.91478 1.85638 1.96671 1.86949 1.92196 1.91742 1.90762 1.87837 2.16558 1.96426 2.15117 2.17914 2.06920 2.03476 1.92443 1.93920 1.95636 1.88186 1.87807 1.88111 2.03931 1.91299 2.33075 1.87525 1.88767 1.88754 1.95787 1.95130 1.90175 1.98121 1.87115 1.90427 1.91727 1.91957 1.86635 1.86218 2.19648 2.22438 1.95862 1.91749 1.89034 1.91933 1.90619 1.86947 1.83735 2.12560 2.31981 1.94620 2.12103 2.21585 1.85273 2.22469 2.20576 1.92529 2.02539 2.33248 1.93087 2.12286 2.22939 2.18503 2.01998 2.07809 2.12345 2.12090 2.03883 -0.03271 -3.10542 -3.03907 1.12711 -0.92999 3.11330 -0.01302 0.01276 -3.13541 -0.95259 1.32462 -2.99810 1.85240 -2.15358 -0.19311 -0.99934 -3.10994 1.13550 2.45472 0.34412 -1.69362 -2.66954 0.48609 0.13825 -2.98931 -2.36049 0.76799 0.66103 -2.49367 3.04819 -0.06569 0.01110 -3.10278 -3.06541 0.09080 -0.02078 3.13543 0.02109 -3.13609 -0.01373 3.11654 -0.98708 1.18164 -3.08801 3.06617 -1.04830 0.96524 1.06590 -3.04856 -1.03502 -2.50107 0.70875 -0.25063 2.95919 1.77977 -1.29360 -3.08427 -0.99883 1.10708 1.03415 3.11958 -1.05770 -1.01105 1.07439 -3.10290 -1.31787 1.80388 0.76512 -2.39631 2.82242 -0.33901 0.00837 3.13261 -3.11443 0.00981 -1.10905 3.05360 1.03832 0.96332 -1.15722 3.11069 3.10573 0.98519 -1.03009 -3.09172 1.05042 -0.98612 -0.99717 -3.13821 1.10843 1.05253 -1.08852 -3.12506 -0.00052 3.13779 -3.12440 0.01391 -2.07518 1.05247 0.06483 -3.09070 2.11160 -1.04394 0.00130 -3.12810 3.11073 -0.01867 -0.00758 -3.14101 3.13724 0.00382 3.13417 -0.01017 0.00695 -3.13740 -0.00001 0.00003 -0.00001 0.00002 -0.00002 0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00002 0.00001 -0.00003 0.00001 -0.00002 -0.00000 -0.00000 -0.00002 0.00001 0.00001 0.00004 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00000 0.00000 -0.00000 0.00001 0.00000 0.00002 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00000 -0.00010 0.00008 0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00001 -0.00000 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00000 0.00002 -0.00000 -0.00001 -0.00003 -0.00002 0.00005 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00002 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00002 -0.00002 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 -0.00000 -0.00001 0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00003 -0.00002 -0.00000 0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00016 -0.00005 0.00008 -0.00002 0.00002 0.00011 -0.00001 -0.00004 -0.00005 0.00006 0.00002 -0.00006 0.00003 -0.00007 0.00000 0.00001 -0.00005 0.00002 0.00004 0.00014 0.00001 -0.00004 0.00002 0.00000 0.00003 -0.00001 -0.00008 -0.00002 0.00000 0.00000 0.00003 0.00001 0.00008 -0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00010 -0.00001 -0.00035 0.00012 0.00007 0.00003 -0.00003 0.00000 -0.00000 0.00002 -0.00008 0.00010 0.00001 -0.00014 0.00011 -0.00000 0.00023 -0.00009 -0.00003 -0.00008 -0.00005 -0.00004 0.00011 -0.00005 0.00003 -0.00000 -0.00004 0.00008 -0.00002 -0.00006 -0.00005 -0.00000 0.00005 -0.00002 -0.00001 0.00007 0.00003 -0.00005 -0.00002 -0.00005 0.00005 0.00000 -0.00006 0.00004 -0.00013 0.00002 0.00003 0.00008 0.00002 -0.00003 0.00005 0.00003 -0.00001 -0.00005 -0.00004 0.00006 -0.00002 -0.00004 0.00002 -0.00001 0.00000 0.00003 -0.00001 -0.00004 0.00005 0.00000 0.00002 0.00005 -0.00007 0.00001 -0.00000 -0.00001 -0.00002 -0.00010 0.00011 0.00003 -0.00004 0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00002 -0.00001 -0.00079 -0.00081 -0.00054 -0.00056 -0.00061 0.00033 0.00004 0.00005 0.00012 0.00030 0.00026 0.00040 -0.00023 -0.00027 -0.00013 -0.00048 -0.00056 -0.00055 -0.00001 -0.00009 -0.00008 0.00011 0.00050 -0.00049 -0.00010 -0.00003 -0.00040 -0.00001 -0.00038 0.00008 -0.00009 0.00006 -0.00011 -0.00007 -0.00004 -0.00005 -0.00001 0.00002 -0.00002 0.00002 -0.00009 0.00012 0.00026 0.00027 0.00021 0.00035 0.00036 0.00016 0.00029 0.00031 -0.00004 -0.00006 -0.00008 -0.00010 -0.00017 -0.00019 -0.00037 -0.00035 -0.00034 -0.00065 -0.00064 -0.00062 -0.00053 -0.00052 -0.00050 0.00012 0.00050 0.00025 0.00063 0.00022 0.00060 -0.00011 -0.00047 -0.00047 -0.00083 -0.00001 -0.00004 0.00002 0.00002 -0.00001 0.00005 0.00017 0.00014 0.00019 0.00045 0.00046 0.00047 0.00045 0.00046 0.00046 0.00039 0.00040 0.00041 0.00014 0.00005 0.00051 0.00042 0.00054 0.00047 0.00054 0.00047 0.00055 0.00048 -0.00005 0.00007 0.00015 0.00027 -0.00012 -0.00020 -0.00003 -0.00012 -0.00004 -0.00007 0.00003 0.00000 -0.00004 0.00016 -0.00005 0.00008 -0.00002 0.00002 0.00011 -0.00001 -0.00004 -0.00005 0.00006 0.00002 -0.00006 0.00003 -0.00007 0.00000 0.00001 -0.00005 0.00002 0.00004 0.00014 0.00001 -0.00004 0.00002 0.00000 0.00003 -0.00001 -0.00008 -0.00002 0.00000 0.00000 0.00003 0.00001 0.00008 -0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00010 -0.00001 -0.00035 0.00012 0.00007 0.00003 -0.00003 0.00000 -0.00000 0.00002 -0.00008 0.00010 0.00001 -0.00014 0.00011 -0.00000 0.00023 -0.00009 -0.00003 -0.00008 -0.00005 -0.00004 0.00011 -0.00005 0.00003 -0.00000 -0.00004 0.00008 -0.00002 -0.00006 -0.00005 -0.00000 0.00005 -0.00002 -0.00001 0.00007 0.00003 -0.00005 -0.00002 -0.00005 0.00005 0.00000 -0.00006 0.00004 -0.00013 0.00002 0.00003 0.00008 0.00002 -0.00003 0.00005 0.00003 -0.00001 -0.00005 -0.00004 0.00006 -0.00002 -0.00004 0.00002 -0.00001 0.00000 0.00003 -0.00001 -0.00004 0.00005 0.00000 0.00002 0.00005 -0.00007 0.00001 -0.00000 -0.00001 -0.00002 -0.00010 0.00011 0.00003 -0.00004 0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00002 -0.00001 -0.00079 -0.00081 -0.00054 -0.00056 -0.00061 0.00033 0.00004 0.00005 0.00012 0.00030 0.00026 0.00040 -0.00023 -0.00027 -0.00013 -0.00048 -0.00056 -0.00055 -0.00001 -0.00009 -0.00008 0.00011 0.00050 -0.00049 -0.00010 -0.00003 -0.00040 -0.00001 -0.00038 0.00008 -0.00009 0.00006 -0.00011 -0.00007 -0.00004 -0.00005 -0.00001 0.00002 -0.00002 0.00002 -0.00009 0.00012 0.00026 0.00027 0.00021 0.00035 0.00036 0.00016 0.00029 0.00031 -0.00004 -0.00006 -0.00008 -0.00010 -0.00017 -0.00019 -0.00037 -0.00035 -0.00034 -0.00065 -0.00064 -0.00062 -0.00053 -0.00052 -0.00050 0.00012 0.00050 0.00025 0.00063 0.00022 0.00060 -0.00011 -0.00047 -0.00047 -0.00083 -0.00001 -0.00004 0.00002 0.00002 -0.00001 0.00005 0.00017 0.00014 0.00019 0.00045 0.00046 0.00047 0.00045 0.00046 0.00046 0.00039 0.00040 0.00041 0.00014 0.00005 0.00051 0.00042 0.00054 0.00047 0.00054 0.00047 0.00055 0.00048 -0.00005 0.00007 0.00015 0.00027 -0.00012 -0.00020 -0.00003 -0.00012 -0.00004 -0.00007 0.00003 0.00000 2.51262 2.76031 2.59286 2.57961 2.29321 2.31193 2.78863 2.80594 2.56539 2.70465 2.63111 2.59826 2.47475 2.62083 2.90629 2.90307 2.06140 2.88923 2.06376 2.06297 2.80666 2.05620 2.06268 2.06586 2.06876 2.06630 2.57262 2.86148 2.06565 2.06187 2.90650 2.07071 2.06974 2.71072 2.03849 2.83720 2.06711 2.07548 2.57681 2.03497 2.03798 2.56758 2.03917 2.03741 2.03938 2.51830 2.05999 2.05172 2.05482 2.04458 1.87148 2.04759 2.15636 2.03212 2.25723 2.15621 1.86490 1.84520 1.96506 1.92356 1.87519 2.01492 1.86232 1.80974 1.95838 1.92811 1.86728 1.93495 1.91471 1.85634 1.96667 1.86960 1.92191 1.91744 1.90762 1.87834 2.16566 1.96424 2.15112 2.17909 2.06920 2.03480 1.92441 1.93919 1.95643 1.88188 1.87802 1.88109 2.03926 1.91305 2.33075 1.87519 1.88771 1.88742 1.95790 1.95132 1.90183 1.98123 1.87112 1.90432 1.91730 1.91956 1.86630 1.86214 2.19653 2.22436 1.95858 1.91751 1.89033 1.91933 1.90622 1.86946 1.83731 2.12564 2.31981 1.94622 2.12109 2.21577 1.85274 2.22468 2.20576 1.92527 2.02530 2.33259 1.93090 2.12282 2.22940 2.18504 2.01999 2.07807 2.12345 2.12091 2.03882 -0.03350 -3.10622 -3.03961 1.12655 -0.93060 3.11363 -0.01298 0.01282 -3.13529 -0.95229 1.32487 -2.99770 1.85216 -2.15386 -0.19325 -0.99982 -3.11050 1.13495 2.45472 0.34404 -1.69370 -2.66943 0.48659 0.13776 -2.98941 -2.36053 0.76758 0.66103 -2.49405 3.04827 -0.06578 0.01115 -3.10290 -3.06548 0.09076 -0.02083 3.13542 0.02111 -3.13611 -0.01371 3.11645 -0.98697 1.18189 -3.08774 3.06638 -1.04795 0.96560 1.06606 -3.04827 -1.03471 -2.50111 0.70869 -0.25071 2.95909 1.77960 -1.29379 -3.08463 -0.99918 1.10674 1.03349 3.11895 -1.05832 -1.01158 1.07387 -3.10340 -1.31775 1.80438 0.76537 -2.39568 2.82265 -0.33841 0.00825 3.13214 -3.11490 0.00898 -1.10906 3.05357 1.03834 0.96334 -1.15722 3.11074 3.10589 0.98533 -1.02989 -3.09126 1.05089 -0.98565 -0.99672 -3.13776 1.10889 1.05292 -1.08812 -3.12465 -0.00038 3.13784 -3.12389 0.01433 -2.07463 1.05295 0.06538 -3.09023 2.11215 -1.04346 0.00126 -3.12803 3.11088 -0.01840 -0.00770 -3.14121 3.13721 0.00370 3.13413 -0.01024 0.00698 -3.13739 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000099 0.000012 0.003543 0.000834 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.117380e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2302.3482358806 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 -0.0570039566 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 4.125801 0.000000 2.246961 3.019648 0.000000 5.836713 4.416097 4.795476 0.000000 3.561616 3.115215 2.857678 2.288694 0.000000 5.001066 4.967894 3.856673 2.284585 2.372867 0.000000 6.595583 7.096590 5.528163 4.093269 4.549130 2.219443 0.000000 2.386256 3.782087 2.424285 3.601247 1.475617 2.877942 4.709673 0.000000 2.731160 4.673693 3.731521 4.361040 2.507245 4.002564 5.653133 1.537983 0.000000 4.029079 2.434892 3.553272 2.741717 1.484845 3.720293 5.923444 2.528769 3.022930 0.000000 1.329642 3.342105 1.213525 4.682808 2.470665 3.817767 5.548443 1.536235 2.599176 3.180981 0.000000 4.747945 4.003331 3.733177 1.223411 1.357566 1.431265 3.578720 2.496854 3.481724 2.417035 3.571120 0.000000 4.235848 5.649016 4.961390 4.068600 2.988442 3.964490 5.366446 2.545696 1.528939 3.516858 3.943328 3.460581 0.000000 3.563990 1.372110 3.142194 4.066118 2.472109 4.724880 6.921277 3.022349 3.560999 1.485146 2.935881 3.607891 4.501393 0.000000 1.460604 4.569037 2.692572 7.030463 4.783803 6.129454 7.629423 3.751113 4.180277 5.132396 2.381980 5.948020 5.691319 4.333661 0.000000 2.398420 5.707294 4.166138 8.190806 5.903594 7.369908 8.826243 4.763645 4.742737 6.109427 3.639251 7.132709 6.217226 5.283964 1.514270 0.000000 3.343363 2.233754 3.634126 5.325259 3.528306 5.834339 7.979368 3.609433 3.760644 2.616230 3.240972 4.794532 4.893372 1.361379 3.889860 4.518354 0.000000 2.960218 6.860309 4.930491 8.660067 6.417767 7.599901 8.778334 5.070716 4.821345 6.843187 4.228189 7.545693 6.133383 6.288394 2.552868 1.538052 5.633537 0.000000 4.733654 5.116915 3.322045 3.515587 3.047270 1.392288 2.261726 3.137147 4.481316 4.448118 3.562394 2.552018 4.792984 5.104047 5.627592 6.957610 6.113170 7.174827 0.000000 6.160027 6.294876 5.167841 2.868646 3.582937 1.374932 1.309616 3.999161 4.859612 4.854590 5.065420 2.472601 4.443448 5.998674 7.327849 8.503625 7.103206 8.564645 2.222324 0.000000 3.825730 2.235389 3.807118 6.267887 4.514960 6.647614 8.750836 4.582018 4.974867 3.718129 3.787668 5.719145 6.218726 2.243407 3.847842 4.500079 1.434410 5.864626 6.698684 7.986901 0.000000 4.241800 1.365029 3.438670 5.769398 4.274661 6.155234 8.227935 4.620298 5.380616 3.591335 3.807557 5.283754 6.546870 2.203515 4.273317 5.258393 2.233397 6.603914 6.127347 7.512412 1.358710 0.000000 5.809489 6.471157 4.546088 4.381016 4.286704 2.190430 1.386866 4.272894 5.450560 5.713847 4.754613 3.594986 5.546898 6.452699 6.663915 7.935468 7.447848 7.962599 1.363582 2.150078 8.045416 7.471860 0.000000 4.339569 8.068752 6.379930 9.973930 7.735459 9.010493 10.172357 6.403056 5.925639 8.032329 5.647484 8.897733 7.137381 7.430711 3.880582 2.523160 6.598177 1.501387 8.643987 9.938746 6.792754 7.694650 9.407230 0.000000 5.059405 8.768401 7.236315 10.346453 8.181620 9.490019 10.624351 6.846750 6.084968 8.427049 6.351300 9.324870 7.103424 7.960308 4.901515 3.583379 7.097130 2.517196 9.275053 10.326232 7.480865 8.482402 10.004103 1.332624 0.000000 2.912073 4.636596 2.759477 3.747446 2.081334 2.371510 3.837487 1.090841 2.126066 3.422302 2.083946 2.562767 2.750841 4.035591 4.190711 5.227848 4.678314 5.299573 2.451730 3.321955 5.568601 5.502193 3.389347 6.672809 7.120025 0.000000 2.794345 4.319531 3.972710 4.724721 2.833376 4.770798 6.597953 2.175368 1.092084 2.790874 2.865273 3.989955 2.172502 3.061471 4.120238 4.529965 2.978266 4.827373 5.280388 5.722408 4.280801 4.886104 6.361974 5.804324 5.930378 3.042241 0.000000 2.486269 5.397980 3.967196 5.324793 3.414912 4.610960 5.994246 2.130361 1.091658 4.034273 2.775101 4.351728 2.157577 4.360907 3.846401 4.194050 4.347034 3.982781 4.853546 5.394285 5.427062 5.934029 5.695500 5.048270 5.169352 2.404095 1.748167 0.000000 5.035137 2.619402 4.220551 2.300511 2.083161 3.838414 6.002416 3.418816 4.011238 1.088084 4.073353 2.446139 4.261240 2.118383 6.069236 7.115892 3.362174 7.896920 4.683405 4.873376 4.278768 3.900439 5.899039 9.103384 9.513387 4.161471 3.832502 5.050276 0.000000 4.309792 3.321716 4.344247 3.183476 2.123982 4.285868 6.395997 2.842021 2.746647 1.091544 3.715024 2.984567 2.993483 2.113917 5.514951 6.272848 2.804773 6.889273 5.154422 5.257718 4.129566 4.307171 6.339110 7.953002 8.178925 3.751759 2.326897 3.799513 1.759130 0.000000 4.795693 6.445816 5.852163 5.030360 4.008062 5.037228 6.308450 3.491305 2.165732 4.320338 4.752423 4.521771 1.093197 5.201929 6.204093 6.488289 5.379850 6.270868 5.852531 5.416758 6.745328 7.243671 6.545573 7.079407 6.843422 3.726875 2.509368 2.483422 5.075460 3.600408 0.000000 4.606368 6.236149 5.145611 4.124395 3.301234 3.563850 4.575344 2.787221 2.177531 4.176566 4.215118 3.451248 1.094738 5.225785 6.043578 6.648817 5.737812 6.409319 4.347738 3.785027 6.988406 7.192522 4.870710 7.472007 7.465349 2.544992 3.084529 2.519848 4.829887 3.844545 1.768082 0.000000 4.809348 5.352535 5.185786 3.317766 2.717119 3.791479 5.362255 2.849766 2.188764 3.002235 4.307935 2.998954 1.093425 4.219295 6.253493 6.892839 4.799327 6.990881 4.851082 4.254707 6.160814 6.379491 5.664669 8.023049 8.025356 3.184542 2.545131 3.080883 3.542094 2.392259 1.764580 1.767786 0.000000 2.079239 5.120893 2.718552 7.303395 5.150183 6.096358 7.349070 4.083498 4.720000 5.734595 2.687376 6.159227 6.161088 5.051042 1.093107 2.176592 4.808954 2.799712 5.367611 7.233916 4.705718 4.897369 6.265387 4.188171 5.306580 4.264257 4.873311 4.311513 6.613979 6.218734 6.747108 6.334761 6.765345 0.000000 2.077648 3.885089 2.592001 6.977071 4.799977 6.315021 7.976876 4.059288 4.636109 4.924447 2.608215 5.986459 6.149079 3.880689 1.091092 2.170417 3.394709 3.505396 5.843465 7.603344 3.016748 3.363868 6.985887 4.687478 5.715316 4.647305 4.418613 4.527603 5.765897 5.416123 6.718722 6.592305 6.549943 1.777772 0.000000 3.335351 6.215851 4.767444 9.059993 6.786747 8.221778 9.650968 5.719628 5.806951 6.942625 4.462214 8.007415 7.295789 5.974140 2.115543 1.095760 5.152205 2.170465 7.704444 9.387272 4.845009 5.563923 8.670599 2.753076 3.963643 6.169596 5.562306 5.283266 7.901662 7.175578 7.579450 7.720066 7.942475 2.517138 2.446184 0.000000 2.624406 5.500315 4.511965 8.107699 5.837322 7.576143 9.200766 4.806314 4.555801 5.801770 3.855027 7.142272 5.999609 4.922015 2.139709 1.095257 3.952483 2.171768 7.351355 8.730586 4.026383 5.011529 8.415475 2.779379 3.543201 5.447746 4.107281 4.119215 6.818048 5.829001 6.165923 6.592158 6.606721 3.068048 2.491434 1.760515 0.000000 3.400955 3.273443 4.263373 5.731294 3.899918 6.235547 8.329029 3.758884 3.460400 3.023014 3.591306 5.195878 4.541241 2.176492 4.064077 4.377283 1.078725 5.334231 6.603662 7.420992 2.258947 3.280894 7.887477 6.142919 6.465785 4.831903 2.483759 3.961563 3.877401 2.819809 4.824733 5.485260 4.542301 5.072598 3.787195 5.104356 3.632313 0.000000 2.635704 6.675567 4.744174 7.974401 5.792669 6.933174 8.088726 4.388664 3.947273 6.286628 3.843889 6.876004 5.158703 5.944181 2.808139 2.169210 5.399630 1.093861 6.642389 7.819522 5.892042 6.622662 7.402538 2.138327 2.644582 4.574765 4.054691 3.016567 7.357531 6.235794 5.247553 5.409454 6.072218 3.129900 3.816354 3.073759 2.520401 5.010421 0.000000 3.316491 7.244664 4.952368 8.913679 6.721050 7.605517 8.572228 5.348169 5.326508 7.326497 4.421559 7.743219 6.608586 6.813201 2.757425 2.152475 6.306763 1.098300 7.000822 8.521339 6.452517 7.018740 7.663325 2.132114 3.216556 5.389539 5.508207 4.465116 8.344112 7.488011 6.845852 6.725311 7.487947 2.554700 3.755034 2.505291 3.064089 6.142919 1.763465 0.000000 4.090446 4.439132 2.391194 3.917065 2.954891 2.162794 3.322290 2.930901 4.418115 4.235344 2.893228 2.873791 5.055822 4.583564 4.805309 6.214829 5.513143 6.585631 1.076862 3.246119 5.923837 5.309889 2.240243 8.079439 8.824543 2.473983 5.087278 4.745615 4.557662 5.055289 6.106159 4.789792 5.163941 4.514528 4.928385 6.879745 6.649846 6.094956 6.184776 6.398153 0.000000 6.791127 6.733665 5.956406 2.752652 3.934160 2.145732 2.139269 4.494282 5.107312 5.014741 5.739229 2.745043 4.389718 6.317593 8.050386 9.155921 7.432286 9.200260 3.249225 1.078450 8.429514 8.011068 3.205057 10.518104 10.798225 3.946271 5.914360 5.731099 4.930067 5.252007 5.267357 3.752365 4.030360 8.058056 8.316980 10.088285 9.281985 7.671753 8.384774 9.246219 4.223627 0.000000 4.274178 3.275900 4.551323 7.333901 5.517304 7.641144 9.705242 5.426462 5.686878 4.744154 4.508558 6.756310 6.990864 3.290513 3.998171 4.352147 2.259426 5.802105 7.619987 8.982300 1.079084 2.179410 8.947329 6.546192 7.255500 6.395198 4.930596 5.998736 5.332157 5.053460 7.418024 7.786620 7.016596 4.895263 3.126609 4.502888 3.794257 2.746723 5.988951 6.437482 6.799468 9.444860 0.000000 4.987960 2.078019 3.896640 6.390025 5.060465 6.699244 8.675953 5.444354 6.340936 4.488048 4.514354 5.936604 7.513073 3.199062 4.800389 5.833378 3.303978 7.230595 6.530487 8.051837 2.242869 1.078149 7.831209 8.325615 9.212257 6.229658 5.915333 6.858237 4.652379 5.288736 8.255437 8.093022 7.337602 5.270641 3.799502 5.976703 5.700244 4.335824 7.358319 7.541585 5.645706 8.611585 2.744275 0.000000 6.271769 7.165860 4.988132 5.428382 5.213191 3.246654 2.158223 5.054220 6.244516 6.639361 5.307915 4.624126 6.442843 7.246760 6.952425 8.215775 8.179638 8.178843 2.196642 3.174122 8.661373 8.059031 1.079195 9.616480 10.282076 4.136554 7.166868 6.355240 6.856210 7.300880 7.408695 5.732722 6.652668 6.395462 7.308872 8.866738 8.812794 8.643769 7.705776 7.739487 2.758112 4.192837 9.507187 8.327829 0.000000 5.005517 8.538832 6.886204 10.776433 8.508376 9.793268 10.958643 7.216036 6.862968 8.765452 6.298036 9.690303 8.137886 8.028645 4.256009 2.853304 7.138085 2.205416 9.333492 10.769700 7.128332 8.014752 10.105030 1.090098 2.091813 7.500740 6.700184 6.029884 9.815204 8.755271 8.121631 8.479549 8.991612 4.475590 4.932948 2.641912 3.191819 6.759335 3.090677 2.544346 8.687145 11.399964 6.749628 8.539707 10.247007 0.000000 6.103517 9.705344 8.275288 11.379431 9.220735 10.566901 11.692716 7.906725 7.094418 9.401703 7.406936 10.377752 8.062764 8.894707 5.864767 4.465870 7.954789 3.505435 10.360664 11.393218 8.285257 9.346330 11.081209 2.115123 1.085724 8.197455 6.882674 6.195730 10.484711 9.111094 7.723187 8.446657 8.974962 6.270207 6.616515 4.675316 4.358757 7.279398 3.727361 4.125818 9.904584 11.845177 7.962070 10.058692 11.345103 2.432341 0.000000 4.856507 8.573690 7.075790 9.742287 7.666303 8.937144 10.043930 6.333451 5.404761 7.940200 6.073490 8.757763 6.272330 7.645155 5.018349 3.891669 6.868328 2.782603 8.843217 9.694696 7.453506 8.444686 9.544169 2.115014 1.087363 6.580585 5.300256 4.468586 9.025343 7.599392 5.921039 6.623468 7.220819 5.471840 5.878799 4.515634 3.757250 6.162697 2.455342 3.534372 8.499617 10.090406 7.358226 9.258371 9.892655 3.072712 1.851041 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2923248 0.1453338 0.1198465 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= 2.79D-06 NBF= 688 NBsUse= 687 1.00D-06 EigRej= 7.90D-07 NBFU= 687 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 710 707 708 708 710 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1165.28945329001 -1165.28945329 1 1.160426455927e+03 -7.320591439691e+03 2.692581991770e+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. 14886 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= 770000000 NMat= 144 IRICut= 360 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 5.47D-14 1.00D-09 XBig12= 2.20D+02 4.20D+00. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 5.47D-14 1.00D-09 XBig12= 4.43D+01 9.28D-01. 144 vectors produced by pass 2 Test12= 5.47D-14 1.00D-09 XBig12= 3.51D-01 5.39D-02. 144 vectors produced by pass 3 Test12= 5.47D-14 1.00D-09 XBig12= 1.72D-03 2.71D-03. 144 vectors produced by pass 4 Test12= 5.47D-14 1.00D-09 XBig12= 3.87D-06 1.19D-04. 122 vectors produced by pass 5 Test12= 5.47D-14 1.00D-09 XBig12= 6.83D-09 4.28D-06. 36 vectors produced by pass 6 Test12= 5.47D-14 1.00D-09 XBig12= 9.52D-12 2.93D-07. 3 vectors produced by pass 7 Test12= 5.47D-14 1.00D-09 XBig12= 1.37D-14 1.20D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 881 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 323.09 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 352.743 -25.822 299.284 -0.107 -8.594 317.248 372.586 -21.786 319.697 -2.483 -10.257 357.977 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT177627.100S Wed Jan 12 00:37:39 2022 -4.01868250e+00 5.04304435e-01 7.01829483e-01 3.52743464e+02 -2.58219350e+01 2.99283914e+02 -1.07286053e-01 -8.59370870e+00 3.17247586e+02 -1.9906 -0.0005 0.0003 0.0005 5.4064 9.3607 12.6937 34.0269 36.3883 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/CONF1065/ #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 CONF1065 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 2302.3482358806 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 -0.0570039566 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 4.125801 0.000000 2.246961 3.019648 0.000000 5.836713 4.416097 4.795476 0.000000 3.561616 3.115215 2.857678 2.288694 0.000000 5.001066 4.967894 3.856673 2.284585 2.372867 0.000000 6.595583 7.096590 5.528163 4.093269 4.549130 2.219443 0.000000 2.386256 3.782087 2.424285 3.601247 1.475617 2.877942 4.709673 0.000000 2.731160 4.673693 3.731521 4.361040 2.507245 4.002564 5.653133 1.537983 0.000000 4.029079 2.434892 3.553272 2.741717 1.484845 3.720293 5.923444 2.528769 3.022930 0.000000 1.329642 3.342105 1.213525 4.682808 2.470665 3.817767 5.548443 1.536235 2.599176 3.180981 0.000000 4.747945 4.003331 3.733177 1.223411 1.357566 1.431265 3.578720 2.496854 3.481724 2.417035 3.571120 0.000000 4.235848 5.649016 4.961390 4.068600 2.988442 3.964490 5.366446 2.545696 1.528939 3.516858 3.943328 3.460581 0.000000 3.563990 1.372110 3.142194 4.066118 2.472109 4.724880 6.921277 3.022349 3.560999 1.485146 2.935881 3.607891 4.501393 0.000000 1.460604 4.569037 2.692572 7.030463 4.783803 6.129454 7.629423 3.751113 4.180277 5.132396 2.381980 5.948020 5.691319 4.333661 0.000000 2.398420 5.707294 4.166138 8.190806 5.903594 7.369908 8.826243 4.763645 4.742737 6.109427 3.639251 7.132709 6.217226 5.283964 1.514270 0.000000 3.343363 2.233754 3.634126 5.325259 3.528306 5.834339 7.979368 3.609433 3.760644 2.616230 3.240972 4.794532 4.893372 1.361379 3.889860 4.518354 0.000000 2.960218 6.860309 4.930491 8.660067 6.417767 7.599901 8.778334 5.070716 4.821345 6.843187 4.228189 7.545693 6.133383 6.288394 2.552868 1.538052 5.633537 0.000000 4.733654 5.116915 3.322045 3.515587 3.047270 1.392288 2.261726 3.137147 4.481316 4.448118 3.562394 2.552018 4.792984 5.104047 5.627592 6.957610 6.113170 7.174827 0.000000 6.160027 6.294876 5.167841 2.868646 3.582937 1.374932 1.309616 3.999161 4.859612 4.854590 5.065420 2.472601 4.443448 5.998674 7.327849 8.503625 7.103206 8.564645 2.222324 0.000000 3.825730 2.235389 3.807118 6.267887 4.514960 6.647614 8.750836 4.582018 4.974867 3.718129 3.787668 5.719145 6.218726 2.243407 3.847842 4.500079 1.434410 5.864626 6.698684 7.986901 0.000000 4.241800 1.365029 3.438670 5.769398 4.274661 6.155234 8.227935 4.620298 5.380616 3.591335 3.807557 5.283754 6.546870 2.203515 4.273317 5.258393 2.233397 6.603914 6.127347 7.512412 1.358710 0.000000 5.809489 6.471157 4.546088 4.381016 4.286704 2.190430 1.386866 4.272894 5.450560 5.713847 4.754613 3.594986 5.546898 6.452699 6.663915 7.935468 7.447848 7.962599 1.363582 2.150078 8.045416 7.471860 0.000000 4.339569 8.068752 6.379930 9.973930 7.735459 9.010493 10.172357 6.403056 5.925639 8.032329 5.647484 8.897733 7.137381 7.430711 3.880582 2.523160 6.598177 1.501387 8.643987 9.938746 6.792754 7.694650 9.407230 0.000000 5.059405 8.768401 7.236315 10.346453 8.181620 9.490019 10.624351 6.846750 6.084968 8.427049 6.351300 9.324870 7.103424 7.960308 4.901515 3.583379 7.097130 2.517196 9.275053 10.326232 7.480865 8.482402 10.004103 1.332624 0.000000 2.912073 4.636596 2.759477 3.747446 2.081334 2.371510 3.837487 1.090841 2.126066 3.422302 2.083946 2.562767 2.750841 4.035591 4.190711 5.227848 4.678314 5.299573 2.451730 3.321955 5.568601 5.502193 3.389347 6.672809 7.120025 0.000000 2.794345 4.319531 3.972710 4.724721 2.833376 4.770798 6.597953 2.175368 1.092084 2.790874 2.865273 3.989955 2.172502 3.061471 4.120238 4.529965 2.978266 4.827373 5.280388 5.722408 4.280801 4.886104 6.361974 5.804324 5.930378 3.042241 0.000000 2.486269 5.397980 3.967196 5.324793 3.414912 4.610960 5.994246 2.130361 1.091658 4.034273 2.775101 4.351728 2.157577 4.360907 3.846401 4.194050 4.347034 3.982781 4.853546 5.394285 5.427062 5.934029 5.695500 5.048270 5.169352 2.404095 1.748167 0.000000 5.035137 2.619402 4.220551 2.300511 2.083161 3.838414 6.002416 3.418816 4.011238 1.088084 4.073353 2.446139 4.261240 2.118383 6.069236 7.115892 3.362174 7.896920 4.683405 4.873376 4.278768 3.900439 5.899039 9.103384 9.513387 4.161471 3.832502 5.050276 0.000000 4.309792 3.321716 4.344247 3.183476 2.123982 4.285868 6.395997 2.842021 2.746647 1.091544 3.715024 2.984567 2.993483 2.113917 5.514951 6.272848 2.804773 6.889273 5.154422 5.257718 4.129566 4.307171 6.339110 7.953002 8.178925 3.751759 2.326897 3.799513 1.759130 0.000000 4.795693 6.445816 5.852163 5.030360 4.008062 5.037228 6.308450 3.491305 2.165732 4.320338 4.752423 4.521771 1.093197 5.201929 6.204093 6.488289 5.379850 6.270868 5.852531 5.416758 6.745328 7.243671 6.545573 7.079407 6.843422 3.726875 2.509368 2.483422 5.075460 3.600408 0.000000 4.606368 6.236149 5.145611 4.124395 3.301234 3.563850 4.575344 2.787221 2.177531 4.176566 4.215118 3.451248 1.094738 5.225785 6.043578 6.648817 5.737812 6.409319 4.347738 3.785027 6.988406 7.192522 4.870710 7.472007 7.465349 2.544992 3.084529 2.519848 4.829887 3.844545 1.768082 0.000000 4.809348 5.352535 5.185786 3.317766 2.717119 3.791479 5.362255 2.849766 2.188764 3.002235 4.307935 2.998954 1.093425 4.219295 6.253493 6.892839 4.799327 6.990881 4.851082 4.254707 6.160814 6.379491 5.664669 8.023049 8.025356 3.184542 2.545131 3.080883 3.542094 2.392259 1.764580 1.767786 0.000000 2.079239 5.120893 2.718552 7.303395 5.150183 6.096358 7.349070 4.083498 4.720000 5.734595 2.687376 6.159227 6.161088 5.051042 1.093107 2.176592 4.808954 2.799712 5.367611 7.233916 4.705718 4.897369 6.265387 4.188171 5.306580 4.264257 4.873311 4.311513 6.613979 6.218734 6.747108 6.334761 6.765345 0.000000 2.077648 3.885089 2.592001 6.977071 4.799977 6.315021 7.976876 4.059288 4.636109 4.924447 2.608215 5.986459 6.149079 3.880689 1.091092 2.170417 3.394709 3.505396 5.843465 7.603344 3.016748 3.363868 6.985887 4.687478 5.715316 4.647305 4.418613 4.527603 5.765897 5.416123 6.718722 6.592305 6.549943 1.777772 0.000000 3.335351 6.215851 4.767444 9.059993 6.786747 8.221778 9.650968 5.719628 5.806951 6.942625 4.462214 8.007415 7.295789 5.974140 2.115543 1.095760 5.152205 2.170465 7.704444 9.387272 4.845009 5.563923 8.670599 2.753076 3.963643 6.169596 5.562306 5.283266 7.901662 7.175578 7.579450 7.720066 7.942475 2.517138 2.446184 0.000000 2.624406 5.500315 4.511965 8.107699 5.837322 7.576143 9.200766 4.806314 4.555801 5.801770 3.855027 7.142272 5.999609 4.922015 2.139709 1.095257 3.952483 2.171768 7.351355 8.730586 4.026383 5.011529 8.415475 2.779379 3.543201 5.447746 4.107281 4.119215 6.818048 5.829001 6.165923 6.592158 6.606721 3.068048 2.491434 1.760515 0.000000 3.400955 3.273443 4.263373 5.731294 3.899918 6.235547 8.329029 3.758884 3.460400 3.023014 3.591306 5.195878 4.541241 2.176492 4.064077 4.377283 1.078725 5.334231 6.603662 7.420992 2.258947 3.280894 7.887477 6.142919 6.465785 4.831903 2.483759 3.961563 3.877401 2.819809 4.824733 5.485260 4.542301 5.072598 3.787195 5.104356 3.632313 0.000000 2.635704 6.675567 4.744174 7.974401 5.792669 6.933174 8.088726 4.388664 3.947273 6.286628 3.843889 6.876004 5.158703 5.944181 2.808139 2.169210 5.399630 1.093861 6.642389 7.819522 5.892042 6.622662 7.402538 2.138327 2.644582 4.574765 4.054691 3.016567 7.357531 6.235794 5.247553 5.409454 6.072218 3.129900 3.816354 3.073759 2.520401 5.010421 0.000000 3.316491 7.244664 4.952368 8.913679 6.721050 7.605517 8.572228 5.348169 5.326508 7.326497 4.421559 7.743219 6.608586 6.813201 2.757425 2.152475 6.306763 1.098300 7.000822 8.521339 6.452517 7.018740 7.663325 2.132114 3.216556 5.389539 5.508207 4.465116 8.344112 7.488011 6.845852 6.725311 7.487947 2.554700 3.755034 2.505291 3.064089 6.142919 1.763465 0.000000 4.090446 4.439132 2.391194 3.917065 2.954891 2.162794 3.322290 2.930901 4.418115 4.235344 2.893228 2.873791 5.055822 4.583564 4.805309 6.214829 5.513143 6.585631 1.076862 3.246119 5.923837 5.309889 2.240243 8.079439 8.824543 2.473983 5.087278 4.745615 4.557662 5.055289 6.106159 4.789792 5.163941 4.514528 4.928385 6.879745 6.649846 6.094956 6.184776 6.398153 0.000000 6.791127 6.733665 5.956406 2.752652 3.934160 2.145732 2.139269 4.494282 5.107312 5.014741 5.739229 2.745043 4.389718 6.317593 8.050386 9.155921 7.432286 9.200260 3.249225 1.078450 8.429514 8.011068 3.205057 10.518104 10.798225 3.946271 5.914360 5.731099 4.930067 5.252007 5.267357 3.752365 4.030360 8.058056 8.316980 10.088285 9.281985 7.671753 8.384774 9.246219 4.223627 0.000000 4.274178 3.275900 4.551323 7.333901 5.517304 7.641144 9.705242 5.426462 5.686878 4.744154 4.508558 6.756310 6.990864 3.290513 3.998171 4.352147 2.259426 5.802105 7.619987 8.982300 1.079084 2.179410 8.947329 6.546192 7.255500 6.395198 4.930596 5.998736 5.332157 5.053460 7.418024 7.786620 7.016596 4.895263 3.126609 4.502888 3.794257 2.746723 5.988951 6.437482 6.799468 9.444860 0.000000 4.987960 2.078019 3.896640 6.390025 5.060465 6.699244 8.675953 5.444354 6.340936 4.488048 4.514354 5.936604 7.513073 3.199062 4.800389 5.833378 3.303978 7.230595 6.530487 8.051837 2.242869 1.078149 7.831209 8.325615 9.212257 6.229658 5.915333 6.858237 4.652379 5.288736 8.255437 8.093022 7.337602 5.270641 3.799502 5.976703 5.700244 4.335824 7.358319 7.541585 5.645706 8.611585 2.744275 0.000000 6.271769 7.165860 4.988132 5.428382 5.213191 3.246654 2.158223 5.054220 6.244516 6.639361 5.307915 4.624126 6.442843 7.246760 6.952425 8.215775 8.179638 8.178843 2.196642 3.174122 8.661373 8.059031 1.079195 9.616480 10.282076 4.136554 7.166868 6.355240 6.856210 7.300880 7.408695 5.732722 6.652668 6.395462 7.308872 8.866738 8.812794 8.643769 7.705776 7.739487 2.758112 4.192837 9.507187 8.327829 0.000000 5.005517 8.538832 6.886204 10.776433 8.508376 9.793268 10.958643 7.216036 6.862968 8.765452 6.298036 9.690303 8.137886 8.028645 4.256009 2.853304 7.138085 2.205416 9.333492 10.769700 7.128332 8.014752 10.105030 1.090098 2.091813 7.500740 6.700184 6.029884 9.815204 8.755271 8.121631 8.479549 8.991612 4.475590 4.932948 2.641912 3.191819 6.759335 3.090677 2.544346 8.687145 11.399964 6.749628 8.539707 10.247007 0.000000 6.103517 9.705344 8.275288 11.379431 9.220735 10.566901 11.692716 7.906725 7.094418 9.401703 7.406936 10.377752 8.062764 8.894707 5.864767 4.465870 7.954789 3.505435 10.360664 11.393218 8.285257 9.346330 11.081209 2.115123 1.085724 8.197455 6.882674 6.195730 10.484711 9.111094 7.723187 8.446657 8.974962 6.270207 6.616515 4.675316 4.358757 7.279398 3.727361 4.125818 9.904584 11.845177 7.962070 10.058692 11.345103 2.432341 0.000000 4.856507 8.573690 7.075790 9.742287 7.666303 8.937144 10.043930 6.333451 5.404761 7.940200 6.073490 8.757763 6.272330 7.645155 5.018349 3.891669 6.868328 2.782603 8.843217 9.694696 7.453506 8.444686 9.544169 2.115014 1.087363 6.580585 5.300256 4.468586 9.025343 7.599392 5.921039 6.623468 7.220819 5.471840 5.878799 4.515634 3.757250 6.162697 2.455342 3.534372 8.499617 10.090406 7.358226 9.258371 9.892655 3.072712 1.851041 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2923248 0.1453338 0.1198465 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= 2.79D-06 NBF= 688 NBsUse= 687 1.00D-06 EigRej= 7.90D-07 NBFU= 687 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 710 707 708 708 710 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1165.28945328994 -1165.28945329 1 1.160426457713e+03 -7.320591433874e+03 2.692581984168e+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. PT1655.600S Wed Jan 12 00:38:44 2022 GINC-CIBELES2-300 PAULAPLA 12-Jan-2022 0 Wavefunction pefurazoate CONF1065 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1165.2894533 RMSD=6.812e-09 Dipole=-1.4650153,-3.2642906,2.0235673 Quadrupole=-1.5043772,-3.7316866,5.2360639,-5.5945104,2.6171543,13.5169443 PG=C01 [X(C18H23N3O4)] 0 0.1118172675 -1.7612527573 0.4858760363 0 -2.6923158525 0.3237174724 -1.70774404 0 0.1016750156 -0.8107626687 -1.5501245846 0 -0.2782226989 3.9137793807 -0.8214486081 0 -0.309400169 1.6987324043 -0.2463708829 0 1.6318749665 2.7082752569 -1.1643980395 0 3.7130361823 3.3747667792 -1.5523184043 0 0.4413625297 0.6002626758 0.3917238848 0 0.2484372675 0.5608820156 1.9170502244 0 -1.7686237509 1.7713093957 0.0185153639 0 0.172918561 -0.7225125857 -0.3419117518 0 0.2743138795 2.8263711377 -0.7266759509 0 0.6356581742 1.8816757063 2.5827959178 0 -2.4832793759 0.5278363456 -0.3671006907 0 -0.0934961384 -3.0782870302 -0.1113106849 0 -0.2742689631 -4.0670602252 1.0212357851 0 -2.98927981 -0.5204120446 0.3389396512 0 0.9673855535 -4.2065570373 1.9181407387 0 2.2270779059 1.7132053544 -1.9351343676 0 2.5771776581 3.6898276256 -0.9816561477 0 -3.5364119275 -1.4368974751 -0.6193049881 0 -3.3240830183 -0.879075158 -1.8398968579 0 3.5004260163 2.1462344108 -2.1596922778 0 0.7810547241 -5.2426759559 2.9886084136 0 0.8235067283 -5.0085476935 4.299817417 0 1.5020402691 0.7830967176 0.2143301349 0 -0.7792776603 0.2869734276 2.1648888302 0 0.8813336077 -0.2428689084 2.2980269953 0 -2.1562246961 2.612603727 -0.5523761841 0 -1.9486239237 1.9779593238 1.0750962866 0 0.5420390164 1.7999142526 3.6689037771 0 1.6725738958 2.1488504878 2.3550358723 0 -0.0014120253 2.7085611376 2.2572512587 0 0.7781119282 -3.3122171362 -0.7281239852 0 -0.976637385 -3.0278803888 -0.7500608751 0 -0.5182477344 -5.0354638629 0.570281658 0 -1.1391934782 -3.7684890746 1.6231897694 0 -2.9600146079 -0.6326549696 1.4114097743 0 1.209087052 -3.2406865697 2.3711373515 0 1.8197370949 -4.4892928243 1.2858276226 0 1.6829527173 0.8397548422 -2.2523788813 0 2.3610665788 4.5826890594 -0.4167236303 0 -4.0182733547 -2.3821776048 -0.4226419201 0 -3.5533639653 -1.1851624322 -2.847937803 0 4.2742720994 1.6550469233 -2.7293935937 0 0.5846231743 -6.2558655545 2.6376456233 0 0.6738186062 -5.8020328943 5.0256078656 0 1.0124811458 -4.012774217 4.6936211409 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/CONF1065/ #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 CONF1065 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 2302.3482358806 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 -0.0570039566 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 4.125801 0.000000 2.246961 3.019648 0.000000 5.836713 4.416097 4.795476 0.000000 3.561616 3.115215 2.857678 2.288694 0.000000 5.001066 4.967894 3.856673 2.284585 2.372867 0.000000 6.595583 7.096590 5.528163 4.093269 4.549130 2.219443 0.000000 2.386256 3.782087 2.424285 3.601247 1.475617 2.877942 4.709673 0.000000 2.731160 4.673693 3.731521 4.361040 2.507245 4.002564 5.653133 1.537983 0.000000 4.029079 2.434892 3.553272 2.741717 1.484845 3.720293 5.923444 2.528769 3.022930 0.000000 1.329642 3.342105 1.213525 4.682808 2.470665 3.817767 5.548443 1.536235 2.599176 3.180981 0.000000 4.747945 4.003331 3.733177 1.223411 1.357566 1.431265 3.578720 2.496854 3.481724 2.417035 3.571120 0.000000 4.235848 5.649016 4.961390 4.068600 2.988442 3.964490 5.366446 2.545696 1.528939 3.516858 3.943328 3.460581 0.000000 3.563990 1.372110 3.142194 4.066118 2.472109 4.724880 6.921277 3.022349 3.560999 1.485146 2.935881 3.607891 4.501393 0.000000 1.460604 4.569037 2.692572 7.030463 4.783803 6.129454 7.629423 3.751113 4.180277 5.132396 2.381980 5.948020 5.691319 4.333661 0.000000 2.398420 5.707294 4.166138 8.190806 5.903594 7.369908 8.826243 4.763645 4.742737 6.109427 3.639251 7.132709 6.217226 5.283964 1.514270 0.000000 3.343363 2.233754 3.634126 5.325259 3.528306 5.834339 7.979368 3.609433 3.760644 2.616230 3.240972 4.794532 4.893372 1.361379 3.889860 4.518354 0.000000 2.960218 6.860309 4.930491 8.660067 6.417767 7.599901 8.778334 5.070716 4.821345 6.843187 4.228189 7.545693 6.133383 6.288394 2.552868 1.538052 5.633537 0.000000 4.733654 5.116915 3.322045 3.515587 3.047270 1.392288 2.261726 3.137147 4.481316 4.448118 3.562394 2.552018 4.792984 5.104047 5.627592 6.957610 6.113170 7.174827 0.000000 6.160027 6.294876 5.167841 2.868646 3.582937 1.374932 1.309616 3.999161 4.859612 4.854590 5.065420 2.472601 4.443448 5.998674 7.327849 8.503625 7.103206 8.564645 2.222324 0.000000 3.825730 2.235389 3.807118 6.267887 4.514960 6.647614 8.750836 4.582018 4.974867 3.718129 3.787668 5.719145 6.218726 2.243407 3.847842 4.500079 1.434410 5.864626 6.698684 7.986901 0.000000 4.241800 1.365029 3.438670 5.769398 4.274661 6.155234 8.227935 4.620298 5.380616 3.591335 3.807557 5.283754 6.546870 2.203515 4.273317 5.258393 2.233397 6.603914 6.127347 7.512412 1.358710 0.000000 5.809489 6.471157 4.546088 4.381016 4.286704 2.190430 1.386866 4.272894 5.450560 5.713847 4.754613 3.594986 5.546898 6.452699 6.663915 7.935468 7.447848 7.962599 1.363582 2.150078 8.045416 7.471860 0.000000 4.339569 8.068752 6.379930 9.973930 7.735459 9.010493 10.172357 6.403056 5.925639 8.032329 5.647484 8.897733 7.137381 7.430711 3.880582 2.523160 6.598177 1.501387 8.643987 9.938746 6.792754 7.694650 9.407230 0.000000 5.059405 8.768401 7.236315 10.346453 8.181620 9.490019 10.624351 6.846750 6.084968 8.427049 6.351300 9.324870 7.103424 7.960308 4.901515 3.583379 7.097130 2.517196 9.275053 10.326232 7.480865 8.482402 10.004103 1.332624 0.000000 2.912073 4.636596 2.759477 3.747446 2.081334 2.371510 3.837487 1.090841 2.126066 3.422302 2.083946 2.562767 2.750841 4.035591 4.190711 5.227848 4.678314 5.299573 2.451730 3.321955 5.568601 5.502193 3.389347 6.672809 7.120025 0.000000 2.794345 4.319531 3.972710 4.724721 2.833376 4.770798 6.597953 2.175368 1.092084 2.790874 2.865273 3.989955 2.172502 3.061471 4.120238 4.529965 2.978266 4.827373 5.280388 5.722408 4.280801 4.886104 6.361974 5.804324 5.930378 3.042241 0.000000 2.486269 5.397980 3.967196 5.324793 3.414912 4.610960 5.994246 2.130361 1.091658 4.034273 2.775101 4.351728 2.157577 4.360907 3.846401 4.194050 4.347034 3.982781 4.853546 5.394285 5.427062 5.934029 5.695500 5.048270 5.169352 2.404095 1.748167 0.000000 5.035137 2.619402 4.220551 2.300511 2.083161 3.838414 6.002416 3.418816 4.011238 1.088084 4.073353 2.446139 4.261240 2.118383 6.069236 7.115892 3.362174 7.896920 4.683405 4.873376 4.278768 3.900439 5.899039 9.103384 9.513387 4.161471 3.832502 5.050276 0.000000 4.309792 3.321716 4.344247 3.183476 2.123982 4.285868 6.395997 2.842021 2.746647 1.091544 3.715024 2.984567 2.993483 2.113917 5.514951 6.272848 2.804773 6.889273 5.154422 5.257718 4.129566 4.307171 6.339110 7.953002 8.178925 3.751759 2.326897 3.799513 1.759130 0.000000 4.795693 6.445816 5.852163 5.030360 4.008062 5.037228 6.308450 3.491305 2.165732 4.320338 4.752423 4.521771 1.093197 5.201929 6.204093 6.488289 5.379850 6.270868 5.852531 5.416758 6.745328 7.243671 6.545573 7.079407 6.843422 3.726875 2.509368 2.483422 5.075460 3.600408 0.000000 4.606368 6.236149 5.145611 4.124395 3.301234 3.563850 4.575344 2.787221 2.177531 4.176566 4.215118 3.451248 1.094738 5.225785 6.043578 6.648817 5.737812 6.409319 4.347738 3.785027 6.988406 7.192522 4.870710 7.472007 7.465349 2.544992 3.084529 2.519848 4.829887 3.844545 1.768082 0.000000 4.809348 5.352535 5.185786 3.317766 2.717119 3.791479 5.362255 2.849766 2.188764 3.002235 4.307935 2.998954 1.093425 4.219295 6.253493 6.892839 4.799327 6.990881 4.851082 4.254707 6.160814 6.379491 5.664669 8.023049 8.025356 3.184542 2.545131 3.080883 3.542094 2.392259 1.764580 1.767786 0.000000 2.079239 5.120893 2.718552 7.303395 5.150183 6.096358 7.349070 4.083498 4.720000 5.734595 2.687376 6.159227 6.161088 5.051042 1.093107 2.176592 4.808954 2.799712 5.367611 7.233916 4.705718 4.897369 6.265387 4.188171 5.306580 4.264257 4.873311 4.311513 6.613979 6.218734 6.747108 6.334761 6.765345 0.000000 2.077648 3.885089 2.592001 6.977071 4.799977 6.315021 7.976876 4.059288 4.636109 4.924447 2.608215 5.986459 6.149079 3.880689 1.091092 2.170417 3.394709 3.505396 5.843465 7.603344 3.016748 3.363868 6.985887 4.687478 5.715316 4.647305 4.418613 4.527603 5.765897 5.416123 6.718722 6.592305 6.549943 1.777772 0.000000 3.335351 6.215851 4.767444 9.059993 6.786747 8.221778 9.650968 5.719628 5.806951 6.942625 4.462214 8.007415 7.295789 5.974140 2.115543 1.095760 5.152205 2.170465 7.704444 9.387272 4.845009 5.563923 8.670599 2.753076 3.963643 6.169596 5.562306 5.283266 7.901662 7.175578 7.579450 7.720066 7.942475 2.517138 2.446184 0.000000 2.624406 5.500315 4.511965 8.107699 5.837322 7.576143 9.200766 4.806314 4.555801 5.801770 3.855027 7.142272 5.999609 4.922015 2.139709 1.095257 3.952483 2.171768 7.351355 8.730586 4.026383 5.011529 8.415475 2.779379 3.543201 5.447746 4.107281 4.119215 6.818048 5.829001 6.165923 6.592158 6.606721 3.068048 2.491434 1.760515 0.000000 3.400955 3.273443 4.263373 5.731294 3.899918 6.235547 8.329029 3.758884 3.460400 3.023014 3.591306 5.195878 4.541241 2.176492 4.064077 4.377283 1.078725 5.334231 6.603662 7.420992 2.258947 3.280894 7.887477 6.142919 6.465785 4.831903 2.483759 3.961563 3.877401 2.819809 4.824733 5.485260 4.542301 5.072598 3.787195 5.104356 3.632313 0.000000 2.635704 6.675567 4.744174 7.974401 5.792669 6.933174 8.088726 4.388664 3.947273 6.286628 3.843889 6.876004 5.158703 5.944181 2.808139 2.169210 5.399630 1.093861 6.642389 7.819522 5.892042 6.622662 7.402538 2.138327 2.644582 4.574765 4.054691 3.016567 7.357531 6.235794 5.247553 5.409454 6.072218 3.129900 3.816354 3.073759 2.520401 5.010421 0.000000 3.316491 7.244664 4.952368 8.913679 6.721050 7.605517 8.572228 5.348169 5.326508 7.326497 4.421559 7.743219 6.608586 6.813201 2.757425 2.152475 6.306763 1.098300 7.000822 8.521339 6.452517 7.018740 7.663325 2.132114 3.216556 5.389539 5.508207 4.465116 8.344112 7.488011 6.845852 6.725311 7.487947 2.554700 3.755034 2.505291 3.064089 6.142919 1.763465 0.000000 4.090446 4.439132 2.391194 3.917065 2.954891 2.162794 3.322290 2.930901 4.418115 4.235344 2.893228 2.873791 5.055822 4.583564 4.805309 6.214829 5.513143 6.585631 1.076862 3.246119 5.923837 5.309889 2.240243 8.079439 8.824543 2.473983 5.087278 4.745615 4.557662 5.055289 6.106159 4.789792 5.163941 4.514528 4.928385 6.879745 6.649846 6.094956 6.184776 6.398153 0.000000 6.791127 6.733665 5.956406 2.752652 3.934160 2.145732 2.139269 4.494282 5.107312 5.014741 5.739229 2.745043 4.389718 6.317593 8.050386 9.155921 7.432286 9.200260 3.249225 1.078450 8.429514 8.011068 3.205057 10.518104 10.798225 3.946271 5.914360 5.731099 4.930067 5.252007 5.267357 3.752365 4.030360 8.058056 8.316980 10.088285 9.281985 7.671753 8.384774 9.246219 4.223627 0.000000 4.274178 3.275900 4.551323 7.333901 5.517304 7.641144 9.705242 5.426462 5.686878 4.744154 4.508558 6.756310 6.990864 3.290513 3.998171 4.352147 2.259426 5.802105 7.619987 8.982300 1.079084 2.179410 8.947329 6.546192 7.255500 6.395198 4.930596 5.998736 5.332157 5.053460 7.418024 7.786620 7.016596 4.895263 3.126609 4.502888 3.794257 2.746723 5.988951 6.437482 6.799468 9.444860 0.000000 4.987960 2.078019 3.896640 6.390025 5.060465 6.699244 8.675953 5.444354 6.340936 4.488048 4.514354 5.936604 7.513073 3.199062 4.800389 5.833378 3.303978 7.230595 6.530487 8.051837 2.242869 1.078149 7.831209 8.325615 9.212257 6.229658 5.915333 6.858237 4.652379 5.288736 8.255437 8.093022 7.337602 5.270641 3.799502 5.976703 5.700244 4.335824 7.358319 7.541585 5.645706 8.611585 2.744275 0.000000 6.271769 7.165860 4.988132 5.428382 5.213191 3.246654 2.158223 5.054220 6.244516 6.639361 5.307915 4.624126 6.442843 7.246760 6.952425 8.215775 8.179638 8.178843 2.196642 3.174122 8.661373 8.059031 1.079195 9.616480 10.282076 4.136554 7.166868 6.355240 6.856210 7.300880 7.408695 5.732722 6.652668 6.395462 7.308872 8.866738 8.812794 8.643769 7.705776 7.739487 2.758112 4.192837 9.507187 8.327829 0.000000 5.005517 8.538832 6.886204 10.776433 8.508376 9.793268 10.958643 7.216036 6.862968 8.765452 6.298036 9.690303 8.137886 8.028645 4.256009 2.853304 7.138085 2.205416 9.333492 10.769700 7.128332 8.014752 10.105030 1.090098 2.091813 7.500740 6.700184 6.029884 9.815204 8.755271 8.121631 8.479549 8.991612 4.475590 4.932948 2.641912 3.191819 6.759335 3.090677 2.544346 8.687145 11.399964 6.749628 8.539707 10.247007 0.000000 6.103517 9.705344 8.275288 11.379431 9.220735 10.566901 11.692716 7.906725 7.094418 9.401703 7.406936 10.377752 8.062764 8.894707 5.864767 4.465870 7.954789 3.505435 10.360664 11.393218 8.285257 9.346330 11.081209 2.115123 1.085724 8.197455 6.882674 6.195730 10.484711 9.111094 7.723187 8.446657 8.974962 6.270207 6.616515 4.675316 4.358757 7.279398 3.727361 4.125818 9.904584 11.845177 7.962070 10.058692 11.345103 2.432341 0.000000 4.856507 8.573690 7.075790 9.742287 7.666303 8.937144 10.043930 6.333451 5.404761 7.940200 6.073490 8.757763 6.272330 7.645155 5.018349 3.891669 6.868328 2.782603 8.843217 9.694696 7.453506 8.444686 9.544169 2.115014 1.087363 6.580585 5.300256 4.468586 9.025343 7.599392 5.921039 6.623468 7.220819 5.471840 5.878799 4.515634 3.757250 6.162697 2.455342 3.534372 8.499617 10.090406 7.358226 9.258371 9.892655 3.072712 1.851041 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2923248 0.1453338 0.1198465 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= 2.79D-06 NBF= 688 NBsUse= 687 1.00D-06 EigRej= 7.90D-07 NBFU= 687 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 710 707 708 708 710 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1165.28945328994 -1165.28945329 1 1.160426457713e+03 -7.320591433874e+03 2.692581984168e+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 5.0092 247.51 0.0620 0.000 92 93 0.69665 -1165.10536782 2 Singlet-A 5.1612 240.23 0.1121 0.000 91 93 0.66491 92 94 -0.15927 3 Singlet-A 5.2177 237.62 0.0548 0.000 91 93 0.16131 92 94 0.65540 92 95 0.15084 4 Singlet-A 5.5348 224.01 0.0062 0.000 91 94 0.68227 91 95 0.10902 5 Singlet-A 5.7026 217.42 0.0146 0.000 85 94 0.27460 85 95 0.11513 86 94 0.13720 87 94 0.10833 88 94 0.12076 89 93 0.34336 89 94 0.39114 89 95 0.10761 6 Singlet-A 5.7758 214.66 0.1109 0.000 84 93 0.21866 85 94 -0.10540 87 93 0.23829 87 94 -0.11846 88 93 -0.10829 89 93 0.42884 89 94 -0.22682 92 95 0.19607 92 96 0.10288 7 Singlet-A 5.8227 212.93 0.0831 0.000 84 93 0.15871 87 93 0.45982 89 93 -0.13774 92 95 -0.33614 92 96 -0.14835 92 97 0.17667 92 100 -0.10207 8 Singlet-A 5.8599 211.58 0.0370 0.000 86 93 0.11845 87 93 -0.24648 89 93 0.25059 92 95 -0.18232 92 97 0.49122 92 98 0.11786 92 100 -0.18500 9 Singlet-A 5.9484 208.43 0.0839 0.000 86 93 -0.21852 87 93 0.11986 89 93 -0.15406 89 94 0.11154 90 93 0.12491 92 94 -0.16133 92 95 0.35719 92 96 0.25110 92 97 0.36473 10 Singlet-A 5.9597 208.04 0.0044 0.000 90 93 0.68503 90 94 0.10416 PT71416S Wed Jan 12 01:21:25 2022 GINC-CIBELES2-300 PAULAPLA 12-Jan-2022 0 Electronic spectrum pefurazoate CONF1065 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1165.2894533 RMSD=6.700e-09 PG=C01 [X(C18H23N3O4)] 0 0.1118172675 -1.7612527573 0.4858760363 0 -2.6923158525 0.3237174724 -1.70774404 0 0.1016750156 -0.8107626687 -1.5501245846 0 -0.2782226989 3.9137793807 -0.8214486081 0 -0.309400169 1.6987324043 -0.2463708829 0 1.6318749665 2.7082752569 -1.1643980395 0 3.7130361823 3.3747667792 -1.5523184043 0 0.4413625297 0.6002626758 0.3917238848 0 0.2484372675 0.5608820156 1.9170502244 0 -1.7686237509 1.7713093957 0.0185153639 0 0.172918561 -0.7225125857 -0.3419117518 0 0.2743138795 2.8263711377 -0.7266759509 0 0.6356581742 1.8816757063 2.5827959178 0 -2.4832793759 0.5278363456 -0.3671006907 0 -0.0934961384 -3.0782870302 -0.1113106849 0 -0.2742689631 -4.0670602252 1.0212357851 0 -2.98927981 -0.5204120446 0.3389396512 0 0.9673855535 -4.2065570373 1.9181407387 0 2.2270779059 1.7132053544 -1.9351343676 0 2.5771776581 3.6898276256 -0.9816561477 0 -3.5364119275 -1.4368974751 -0.6193049881 0 -3.3240830183 -0.879075158 -1.8398968579 0 3.5004260163 2.1462344108 -2.1596922778 0 0.7810547241 -5.2426759559 2.9886084136 0 0.8235067283 -5.0085476935 4.299817417 0 1.5020402691 0.7830967176 0.2143301349 0 -0.7792776603 0.2869734276 2.1648888302 0 0.8813336077 -0.2428689084 2.2980269953 0 -2.1562246961 2.612603727 -0.5523761841 0 -1.9486239237 1.9779593238 1.0750962866 0 0.5420390164 1.7999142526 3.6689037771 0 1.6725738958 2.1488504878 2.3550358723 0 -0.0014120253 2.7085611376 2.2572512587 0 0.7781119282 -3.3122171362 -0.7281239852 0 -0.976637385 -3.0278803888 -0.7500608751 0 -0.5182477344 -5.0354638629 0.570281658 0 -1.1391934782 -3.7684890746 1.6231897694 0 -2.9600146079 -0.6326549696 1.4114097743 0 1.209087052 -3.2406865697 2.3711373515 0 1.8197370949 -4.4892928243 1.2858276226 0 1.6829527173 0.8397548422 -2.2523788813 0 2.3610665788 4.5826890594 -0.4167236303 0 -4.0182733547 -2.3821776048 -0.4226419201 0 -3.5533639653 -1.1851624322 -2.847937803 0 4.2742720994 1.6550469233 -2.7293935937 0 0.5846231743 -6.2558655545 2.6376456233 0 0.6738186062 -5.8020328943 5.0256078656 0 1.0124811458 -4.012774217 4.6936211409 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/CONF1065/ #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 CONF1065 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 2302.3482358806 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 -0.0570039566 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 4.125801 0.000000 2.246961 3.019648 0.000000 5.836713 4.416097 4.795476 0.000000 3.561616 3.115215 2.857678 2.288694 0.000000 5.001066 4.967894 3.856673 2.284585 2.372867 0.000000 6.595583 7.096590 5.528163 4.093269 4.549130 2.219443 0.000000 2.386256 3.782087 2.424285 3.601247 1.475617 2.877942 4.709673 0.000000 2.731160 4.673693 3.731521 4.361040 2.507245 4.002564 5.653133 1.537983 0.000000 4.029079 2.434892 3.553272 2.741717 1.484845 3.720293 5.923444 2.528769 3.022930 0.000000 1.329642 3.342105 1.213525 4.682808 2.470665 3.817767 5.548443 1.536235 2.599176 3.180981 0.000000 4.747945 4.003331 3.733177 1.223411 1.357566 1.431265 3.578720 2.496854 3.481724 2.417035 3.571120 0.000000 4.235848 5.649016 4.961390 4.068600 2.988442 3.964490 5.366446 2.545696 1.528939 3.516858 3.943328 3.460581 0.000000 3.563990 1.372110 3.142194 4.066118 2.472109 4.724880 6.921277 3.022349 3.560999 1.485146 2.935881 3.607891 4.501393 0.000000 1.460604 4.569037 2.692572 7.030463 4.783803 6.129454 7.629423 3.751113 4.180277 5.132396 2.381980 5.948020 5.691319 4.333661 0.000000 2.398420 5.707294 4.166138 8.190806 5.903594 7.369908 8.826243 4.763645 4.742737 6.109427 3.639251 7.132709 6.217226 5.283964 1.514270 0.000000 3.343363 2.233754 3.634126 5.325259 3.528306 5.834339 7.979368 3.609433 3.760644 2.616230 3.240972 4.794532 4.893372 1.361379 3.889860 4.518354 0.000000 2.960218 6.860309 4.930491 8.660067 6.417767 7.599901 8.778334 5.070716 4.821345 6.843187 4.228189 7.545693 6.133383 6.288394 2.552868 1.538052 5.633537 0.000000 4.733654 5.116915 3.322045 3.515587 3.047270 1.392288 2.261726 3.137147 4.481316 4.448118 3.562394 2.552018 4.792984 5.104047 5.627592 6.957610 6.113170 7.174827 0.000000 6.160027 6.294876 5.167841 2.868646 3.582937 1.374932 1.309616 3.999161 4.859612 4.854590 5.065420 2.472601 4.443448 5.998674 7.327849 8.503625 7.103206 8.564645 2.222324 0.000000 3.825730 2.235389 3.807118 6.267887 4.514960 6.647614 8.750836 4.582018 4.974867 3.718129 3.787668 5.719145 6.218726 2.243407 3.847842 4.500079 1.434410 5.864626 6.698684 7.986901 0.000000 4.241800 1.365029 3.438670 5.769398 4.274661 6.155234 8.227935 4.620298 5.380616 3.591335 3.807557 5.283754 6.546870 2.203515 4.273317 5.258393 2.233397 6.603914 6.127347 7.512412 1.358710 0.000000 5.809489 6.471157 4.546088 4.381016 4.286704 2.190430 1.386866 4.272894 5.450560 5.713847 4.754613 3.594986 5.546898 6.452699 6.663915 7.935468 7.447848 7.962599 1.363582 2.150078 8.045416 7.471860 0.000000 4.339569 8.068752 6.379930 9.973930 7.735459 9.010493 10.172357 6.403056 5.925639 8.032329 5.647484 8.897733 7.137381 7.430711 3.880582 2.523160 6.598177 1.501387 8.643987 9.938746 6.792754 7.694650 9.407230 0.000000 5.059405 8.768401 7.236315 10.346453 8.181620 9.490019 10.624351 6.846750 6.084968 8.427049 6.351300 9.324870 7.103424 7.960308 4.901515 3.583379 7.097130 2.517196 9.275053 10.326232 7.480865 8.482402 10.004103 1.332624 0.000000 2.912073 4.636596 2.759477 3.747446 2.081334 2.371510 3.837487 1.090841 2.126066 3.422302 2.083946 2.562767 2.750841 4.035591 4.190711 5.227848 4.678314 5.299573 2.451730 3.321955 5.568601 5.502193 3.389347 6.672809 7.120025 0.000000 2.794345 4.319531 3.972710 4.724721 2.833376 4.770798 6.597953 2.175368 1.092084 2.790874 2.865273 3.989955 2.172502 3.061471 4.120238 4.529965 2.978266 4.827373 5.280388 5.722408 4.280801 4.886104 6.361974 5.804324 5.930378 3.042241 0.000000 2.486269 5.397980 3.967196 5.324793 3.414912 4.610960 5.994246 2.130361 1.091658 4.034273 2.775101 4.351728 2.157577 4.360907 3.846401 4.194050 4.347034 3.982781 4.853546 5.394285 5.427062 5.934029 5.695500 5.048270 5.169352 2.404095 1.748167 0.000000 5.035137 2.619402 4.220551 2.300511 2.083161 3.838414 6.002416 3.418816 4.011238 1.088084 4.073353 2.446139 4.261240 2.118383 6.069236 7.115892 3.362174 7.896920 4.683405 4.873376 4.278768 3.900439 5.899039 9.103384 9.513387 4.161471 3.832502 5.050276 0.000000 4.309792 3.321716 4.344247 3.183476 2.123982 4.285868 6.395997 2.842021 2.746647 1.091544 3.715024 2.984567 2.993483 2.113917 5.514951 6.272848 2.804773 6.889273 5.154422 5.257718 4.129566 4.307171 6.339110 7.953002 8.178925 3.751759 2.326897 3.799513 1.759130 0.000000 4.795693 6.445816 5.852163 5.030360 4.008062 5.037228 6.308450 3.491305 2.165732 4.320338 4.752423 4.521771 1.093197 5.201929 6.204093 6.488289 5.379850 6.270868 5.852531 5.416758 6.745328 7.243671 6.545573 7.079407 6.843422 3.726875 2.509368 2.483422 5.075460 3.600408 0.000000 4.606368 6.236149 5.145611 4.124395 3.301234 3.563850 4.575344 2.787221 2.177531 4.176566 4.215118 3.451248 1.094738 5.225785 6.043578 6.648817 5.737812 6.409319 4.347738 3.785027 6.988406 7.192522 4.870710 7.472007 7.465349 2.544992 3.084529 2.519848 4.829887 3.844545 1.768082 0.000000 4.809348 5.352535 5.185786 3.317766 2.717119 3.791479 5.362255 2.849766 2.188764 3.002235 4.307935 2.998954 1.093425 4.219295 6.253493 6.892839 4.799327 6.990881 4.851082 4.254707 6.160814 6.379491 5.664669 8.023049 8.025356 3.184542 2.545131 3.080883 3.542094 2.392259 1.764580 1.767786 0.000000 2.079239 5.120893 2.718552 7.303395 5.150183 6.096358 7.349070 4.083498 4.720000 5.734595 2.687376 6.159227 6.161088 5.051042 1.093107 2.176592 4.808954 2.799712 5.367611 7.233916 4.705718 4.897369 6.265387 4.188171 5.306580 4.264257 4.873311 4.311513 6.613979 6.218734 6.747108 6.334761 6.765345 0.000000 2.077648 3.885089 2.592001 6.977071 4.799977 6.315021 7.976876 4.059288 4.636109 4.924447 2.608215 5.986459 6.149079 3.880689 1.091092 2.170417 3.394709 3.505396 5.843465 7.603344 3.016748 3.363868 6.985887 4.687478 5.715316 4.647305 4.418613 4.527603 5.765897 5.416123 6.718722 6.592305 6.549943 1.777772 0.000000 3.335351 6.215851 4.767444 9.059993 6.786747 8.221778 9.650968 5.719628 5.806951 6.942625 4.462214 8.007415 7.295789 5.974140 2.115543 1.095760 5.152205 2.170465 7.704444 9.387272 4.845009 5.563923 8.670599 2.753076 3.963643 6.169596 5.562306 5.283266 7.901662 7.175578 7.579450 7.720066 7.942475 2.517138 2.446184 0.000000 2.624406 5.500315 4.511965 8.107699 5.837322 7.576143 9.200766 4.806314 4.555801 5.801770 3.855027 7.142272 5.999609 4.922015 2.139709 1.095257 3.952483 2.171768 7.351355 8.730586 4.026383 5.011529 8.415475 2.779379 3.543201 5.447746 4.107281 4.119215 6.818048 5.829001 6.165923 6.592158 6.606721 3.068048 2.491434 1.760515 0.000000 3.400955 3.273443 4.263373 5.731294 3.899918 6.235547 8.329029 3.758884 3.460400 3.023014 3.591306 5.195878 4.541241 2.176492 4.064077 4.377283 1.078725 5.334231 6.603662 7.420992 2.258947 3.280894 7.887477 6.142919 6.465785 4.831903 2.483759 3.961563 3.877401 2.819809 4.824733 5.485260 4.542301 5.072598 3.787195 5.104356 3.632313 0.000000 2.635704 6.675567 4.744174 7.974401 5.792669 6.933174 8.088726 4.388664 3.947273 6.286628 3.843889 6.876004 5.158703 5.944181 2.808139 2.169210 5.399630 1.093861 6.642389 7.819522 5.892042 6.622662 7.402538 2.138327 2.644582 4.574765 4.054691 3.016567 7.357531 6.235794 5.247553 5.409454 6.072218 3.129900 3.816354 3.073759 2.520401 5.010421 0.000000 3.316491 7.244664 4.952368 8.913679 6.721050 7.605517 8.572228 5.348169 5.326508 7.326497 4.421559 7.743219 6.608586 6.813201 2.757425 2.152475 6.306763 1.098300 7.000822 8.521339 6.452517 7.018740 7.663325 2.132114 3.216556 5.389539 5.508207 4.465116 8.344112 7.488011 6.845852 6.725311 7.487947 2.554700 3.755034 2.505291 3.064089 6.142919 1.763465 0.000000 4.090446 4.439132 2.391194 3.917065 2.954891 2.162794 3.322290 2.930901 4.418115 4.235344 2.893228 2.873791 5.055822 4.583564 4.805309 6.214829 5.513143 6.585631 1.076862 3.246119 5.923837 5.309889 2.240243 8.079439 8.824543 2.473983 5.087278 4.745615 4.557662 5.055289 6.106159 4.789792 5.163941 4.514528 4.928385 6.879745 6.649846 6.094956 6.184776 6.398153 0.000000 6.791127 6.733665 5.956406 2.752652 3.934160 2.145732 2.139269 4.494282 5.107312 5.014741 5.739229 2.745043 4.389718 6.317593 8.050386 9.155921 7.432286 9.200260 3.249225 1.078450 8.429514 8.011068 3.205057 10.518104 10.798225 3.946271 5.914360 5.731099 4.930067 5.252007 5.267357 3.752365 4.030360 8.058056 8.316980 10.088285 9.281985 7.671753 8.384774 9.246219 4.223627 0.000000 4.274178 3.275900 4.551323 7.333901 5.517304 7.641144 9.705242 5.426462 5.686878 4.744154 4.508558 6.756310 6.990864 3.290513 3.998171 4.352147 2.259426 5.802105 7.619987 8.982300 1.079084 2.179410 8.947329 6.546192 7.255500 6.395198 4.930596 5.998736 5.332157 5.053460 7.418024 7.786620 7.016596 4.895263 3.126609 4.502888 3.794257 2.746723 5.988951 6.437482 6.799468 9.444860 0.000000 4.987960 2.078019 3.896640 6.390025 5.060465 6.699244 8.675953 5.444354 6.340936 4.488048 4.514354 5.936604 7.513073 3.199062 4.800389 5.833378 3.303978 7.230595 6.530487 8.051837 2.242869 1.078149 7.831209 8.325615 9.212257 6.229658 5.915333 6.858237 4.652379 5.288736 8.255437 8.093022 7.337602 5.270641 3.799502 5.976703 5.700244 4.335824 7.358319 7.541585 5.645706 8.611585 2.744275 0.000000 6.271769 7.165860 4.988132 5.428382 5.213191 3.246654 2.158223 5.054220 6.244516 6.639361 5.307915 4.624126 6.442843 7.246760 6.952425 8.215775 8.179638 8.178843 2.196642 3.174122 8.661373 8.059031 1.079195 9.616480 10.282076 4.136554 7.166868 6.355240 6.856210 7.300880 7.408695 5.732722 6.652668 6.395462 7.308872 8.866738 8.812794 8.643769 7.705776 7.739487 2.758112 4.192837 9.507187 8.327829 0.000000 5.005517 8.538832 6.886204 10.776433 8.508376 9.793268 10.958643 7.216036 6.862968 8.765452 6.298036 9.690303 8.137886 8.028645 4.256009 2.853304 7.138085 2.205416 9.333492 10.769700 7.128332 8.014752 10.105030 1.090098 2.091813 7.500740 6.700184 6.029884 9.815204 8.755271 8.121631 8.479549 8.991612 4.475590 4.932948 2.641912 3.191819 6.759335 3.090677 2.544346 8.687145 11.399964 6.749628 8.539707 10.247007 0.000000 6.103517 9.705344 8.275288 11.379431 9.220735 10.566901 11.692716 7.906725 7.094418 9.401703 7.406936 10.377752 8.062764 8.894707 5.864767 4.465870 7.954789 3.505435 10.360664 11.393218 8.285257 9.346330 11.081209 2.115123 1.085724 8.197455 6.882674 6.195730 10.484711 9.111094 7.723187 8.446657 8.974962 6.270207 6.616515 4.675316 4.358757 7.279398 3.727361 4.125818 9.904584 11.845177 7.962070 10.058692 11.345103 2.432341 0.000000 4.856507 8.573690 7.075790 9.742287 7.666303 8.937144 10.043930 6.333451 5.404761 7.940200 6.073490 8.757763 6.272330 7.645155 5.018349 3.891669 6.868328 2.782603 8.843217 9.694696 7.453506 8.444686 9.544169 2.115014 1.087363 6.580585 5.300256 4.468586 9.025343 7.599392 5.921039 6.623468 7.220819 5.471840 5.878799 4.515634 3.757250 6.162697 2.455342 3.534372 8.499617 10.090406 7.358226 9.258371 9.892655 3.072712 1.851041 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2923248 0.1453338 0.1198465 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= 1.80D-06 NBF= 1182 NBsUse= 1181 1.00D-06 EigRej= 4.08D-07 NBFU= 1181 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1311 1308 1308 1308 1311 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1165.29578009987 -1165.36849038302 -0.072710283150 -1165.36851196628 -0.000021583260 -1165.36881063259 -0.000298666307 -1165.36885467219 -0.000044039604 -1165.36886015534 -0.000005483144 -1165.36886049743 -0.000000342096 -1165.36886053347 -0.000000036036 -1165.36886053594 -0.000000002471 -1165.36886053624 -0.000000000298 -1165.36886053641 -0.000000000172 -1165.36886054 11 1.160076196416e+03 -7.320693660557e+03 2.692955064900e+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. PT53506.300S Wed Jan 12 01:55:33 2022 GINC-CIBELES2-300 PAULAPLA 12-Jan-2022 0 Single Point pefurazoate CONF1065 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1165.3688605 RMSD=3.590e-09 Dipole=-1.4369072,-3.1967105,2.002757 Quadrupole=-1.3999811,-3.7984158,5.1983969,-5.5760247,2.6736409,13.1910087 PG=C01 [X(C18H23N3O4)] 0 0.1118172675 -1.7612527573 0.4858760363 0 -2.6923158525 0.3237174724 -1.70774404 0 0.1016750156 -0.8107626687 -1.5501245846 0 -0.2782226989 3.9137793807 -0.8214486081 0 -0.309400169 1.6987324043 -0.2463708829 0 1.6318749665 2.7082752569 -1.1643980395 0 3.7130361823 3.3747667792 -1.5523184043 0 0.4413625297 0.6002626758 0.3917238848 0 0.2484372675 0.5608820156 1.9170502244 0 -1.7686237509 1.7713093957 0.0185153639 0 0.172918561 -0.7225125857 -0.3419117518 0 0.2743138795 2.8263711377 -0.7266759509 0 0.6356581742 1.8816757063 2.5827959178 0 -2.4832793759 0.5278363456 -0.3671006907 0 -0.0934961384 -3.0782870302 -0.1113106849 0 -0.2742689631 -4.0670602252 1.0212357851 0 -2.98927981 -0.5204120446 0.3389396512 0 0.9673855535 -4.2065570373 1.9181407387 0 2.2270779059 1.7132053544 -1.9351343676 0 2.5771776581 3.6898276256 -0.9816561477 0 -3.5364119275 -1.4368974751 -0.6193049881 0 -3.3240830183 -0.879075158 -1.8398968579 0 3.5004260163 2.1462344108 -2.1596922778 0 0.7810547241 -5.2426759559 2.9886084136 0 0.8235067283 -5.0085476935 4.299817417 0 1.5020402691 0.7830967176 0.2143301349 0 -0.7792776603 0.2869734276 2.1648888302 0 0.8813336077 -0.2428689084 2.2980269953 0 -2.1562246961 2.612603727 -0.5523761841 0 -1.9486239237 1.9779593238 1.0750962866 0 0.5420390164 1.7999142526 3.6689037771 0 1.6725738958 2.1488504878 2.3550358723 0 -0.0014120253 2.7085611376 2.2572512587 0 0.7781119282 -3.3122171362 -0.7281239852 0 -0.976637385 -3.0278803888 -0.7500608751 0 -0.5182477344 -5.0354638629 0.570281658 0 -1.1391934782 -3.7684890746 1.6231897694 0 -2.9600146079 -0.6326549696 1.4114097743 0 1.209087052 -3.2406865697 2.3711373515 0 1.8197370949 -4.4892928243 1.2858276226 0 1.6829527173 0.8397548422 -2.2523788813 0 2.3610665788 4.5826890594 -0.4167236303 0 -4.0182733547 -2.3821776048 -0.4226419201 0 -3.5533639653 -1.1851624322 -2.847937803 0 4.2742720994 1.6550469233 -2.7293935937 0 0.5846231743 -6.2558655545 2.6376456233 0 0.6738186062 -5.8020328943 5.0256078656 0 1.0124811458 -4.012774217 4.6936211409