Gaussian 16 GINC-BELVIS18 PAULAPLA Optimization pefurazoate CONF886 water EM64L-G16RevC.01 16-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=Water) 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-3057624/Gau-17338.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-3057624/" chk=/home/paulapla/almacen/ADAMA/censo_results/pefurazoate/water/CONF886/opt-b3 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=1/2 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=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 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 CONF886 water 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 1.319 1.4392 1.3526 1.351 1.2052 1.2156 1.456 1.4633 1.3453 1.4169 1.3795 1.363 1.2987 1.3731 1.5286 1.5246 1.0934 1.5217 1.0918 1.0891 1.4836 1.0874 1.0906 1.091 1.0908 1.0896 1.3553 1.5138 1.0896 1.0902 1.5207 1.0938 1.0923 1.4273 1.0782 1.4951 1.0951 1.0957 1.3563 1.0752 1.0781 1.3514 1.0774 1.0778 1.0778 1.3285 1.0861 1.0824 1.083 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 48 119.1313 107.5946 116.7976 117.5981 125.0556 129.6458 123.0626 106.7392 105.5119 113.5805 109.1905 107.0098 116.0473 106.1614 103.9644 112.1055 111.6932 107.5246 110.6979 108.5581 105.9713 114.0867 109.8693 108.7894 111.0734 107.2814 105.3088 124.7991 111.7628 123.2224 124.8862 117.9947 117.1189 111.141 113.0543 110.1119 107.4797 107.6551 107.1655 118.7418 109.7063 131.5483 112.1809 104.4202 110.1816 110.6256 111.1814 107.9693 113.0611 106.1931 110.2083 109.8944 110.6422 106.546 106.4711 126.235 127.2927 115.4719 110.2369 109.6283 107.8789 108.1459 104.932 105.1818 123.3384 131.4136 111.8034 122.1432 126.0264 105.8913 127.4963 126.6051 110.3307 116.5749 133.0921 110.7434 121.9699 127.2845 126.899 114.759 118.3415 120.928 122.8716 116.2002 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 15 15 11 11 11 22 22 14 14 10 10 10 12 12 12 8 8 8 12 12 12 8 8 10 10 19 19 20 20 12 12 20 20 12 12 19 19 23 23 20 20 5 5 5 11 11 11 26 26 26 5 5 9 9 26 26 8 8 8 27 27 27 28 28 28 5 5 29 29 30 30 2 2 10 10 1 1 1 34 34 34 35 35 35 15 15 15 36 36 36 37 37 37 14 14 38 38 16 16 39 39 40 40 6 6 41 41 17 17 43 43 18 18 46 46 1 1 1 1 1 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 19 19 19 19 21 21 21 21 24 24 24 24 11 11 15 15 15 14 14 22 22 8 8 8 8 8 8 10 10 10 10 10 10 12 12 12 12 12 12 12 12 19 19 19 19 20 20 20 20 20 20 23 23 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 17 17 17 17 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 21 21 21 21 24 24 24 24 24 24 23 23 23 23 22 22 22 22 25 25 25 25 3 8 16 34 35 10 17 21 44 9 11 26 9 11 26 14 29 30 14 29 30 4 6 4 6 4 5 4 5 23 41 23 41 7 42 7 42 6 42 19 45 13 27 28 13 27 28 13 27 28 1 3 1 3 1 3 31 32 33 31 32 33 31 32 33 2 17 2 17 2 17 21 38 21 38 18 36 37 18 36 37 18 36 37 24 39 40 24 39 40 24 39 40 22 43 22 43 25 46 25 46 25 46 7 45 7 45 2 44 2 44 47 48 47 48 -1.1661 -175.9606 -85.534 154.6233 38.9084 179.9094 -0.6993 0.8122 -179.6718 -48.319 82.9222 -165.1349 123.6214 -105.1374 6.8055 -62.0919 172.4334 57.6312 126.6385 1.1638 -113.6384 -9.2973 170.8767 161.9089 -17.9171 131.1694 -48.9923 -39.1338 140.7045 -172.2831 5.061 -0.7598 176.5844 173.6377 -8.1457 1.4214 179.638 -1.4381 -179.571 0.9293 -178.5665 -55.9007 68.9987 -175.1423 176.326 -58.7746 57.0844 61.4098 -173.6908 -57.8318 -160.3524 24.7571 -30.4432 154.6663 85.7107 -89.1798 -57.4681 63.5005 -176.6698 177.0848 -61.9466 57.8831 61.1645 -177.8668 -58.0372 -73.4754 107.2904 51.3609 -127.8733 165.956 -13.2782 0.3305 -179.3063 179.6172 -0.0195 -58.2586 -178.8394 66.1431 57.8967 -62.6841 -177.7016 177.855 57.2742 -57.7433 -173.8541 63.5946 -51.4325 -55.4036 -177.9548 67.0181 61.9812 -60.57 -175.5971 0.161 179.2251 179.7927 -1.1432 -3.0222 177.2422 120.7753 -58.9604 -126.2304 54.034 -0.0834 179.379 -177.1246 2.3378 -0.5988 179.9939 -179.6738 0.9189 179.9903 0.1689 -0.2825 179.8962 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 713 A 688 A 1084 713 2353.0636942299 48 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 688 RedAO= T EigKep= 1.37D-06 NBF= 688 NBsUse= 688 1.00D-06 EigRej= -1.00D+00 NBFU= 688 Berny optimization. local minimum Step number 18 out of a maximum of 258 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00235 0.00359 0.00479 0.00546 0.00589 0.00642 0.00827 0.00856 0.01463 0.01502 0.01675 0.01750 0.01853 0.01936 0.02065 0.02261 0.02285 0.02352 0.02420 0.02453 0.02519 0.02554 0.02579 0.02629 0.02782 0.02929 0.03035 0.03054 0.03232 0.03795 0.04025 0.04300 0.04573 0.04900 0.04936 0.05013 0.05292 0.05422 0.05455 0.05486 0.05509 0.05683 0.06209 0.06822 0.07312 0.08310 0.08432 0.09453 0.10027 0.10380 0.11733 0.12231 0.12365 0.13294 0.13862 0.14803 0.15486 0.15899 0.15993 0.15998 0.16000 0.16001 0.16003 0.16006 0.16016 0.16027 0.16045 0.16110 0.19799 0.21245 0.21873 0.21990 0.22156 0.22245 0.22414 0.23092 0.23465 0.23677 0.24244 0.24511 0.24652 0.25026 0.25403 0.26076 0.27864 0.28774 0.29525 0.30259 0.30420 0.31174 0.32551 0.33328 0.33696 0.34094 0.34282 0.34325 0.34517 0.34526 0.34631 0.34736 0.34756 0.34815 0.34839 0.34886 0.34947 0.35078 0.35201 0.35298 0.35689 0.35787 0.35931 0.36175 0.36238 0.36261 0.36288 0.36365 0.36635 0.36961 0.37971 0.39496 0.40309 0.42856 0.44467 0.46733 0.47101 0.47293 0.50751 0.53081 0.53875 0.54655 0.56350 0.60033 0.60652 0.64627 0.67727 0.96861 1.00480 1.47581 -4.10365595e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 2.51666 2.76770 2.59863 2.59214 2.29703 2.32062 2.78462 2.80500 2.55680 2.70566 2.63168 2.59624 2.47760 2.62498 2.90387 2.89663 2.06413 2.89039 2.06511 2.06055 2.80681 2.05248 2.05934 2.06700 2.06607 2.06501 2.57004 2.86952 2.05961 2.05951 2.88972 2.07016 2.06517 2.71281 2.03816 2.84047 2.07292 2.07602 2.57408 2.03293 2.03721 2.56459 2.03738 2.03699 2.03783 2.51979 2.05808 2.05093 2.05059 2.06902 1.86763 2.04279 2.04903 2.16704 2.26413 2.14799 1.86377 1.84098 1.97888 1.92098 1.85303 2.01810 1.87419 1.80161 1.95561 1.92634 1.86963 1.93893 1.91127 1.85812 1.98861 1.90202 1.89185 1.93357 1.88126 1.86175 2.17115 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2.80682 2.05248 2.05934 2.06701 2.06607 2.06502 2.57003 2.86947 2.05962 2.05950 2.88971 2.07018 2.06518 2.71284 2.03816 2.84047 2.07292 2.07602 2.57409 2.03294 2.03721 2.56458 2.03738 2.03698 2.03783 2.51979 2.05809 2.05093 2.05059 2.06902 1.86760 2.04273 2.04903 2.16710 2.26418 2.14796 1.86375 1.84097 1.97888 1.92101 1.85304 2.01808 1.87414 1.80164 1.95564 1.92638 1.86958 1.93899 1.91121 1.85808 1.98854 1.90207 1.89186 1.93361 1.88129 1.86170 2.17118 1.94612 2.16196 2.18303 2.05706 2.04307 1.93374 1.95779 1.92414 1.87918 1.88634 1.88016 2.05697 1.91485 2.31135 1.94559 1.80617 1.89763 1.94550 1.95285 1.91006 1.96721 1.86159 1.91118 1.92383 1.92795 1.86841 1.86285 2.19428 2.22594 2.02327 1.91056 1.91014 1.88708 1.88898 1.83431 1.83836 2.13271 2.31176 1.94918 2.12283 2.21097 1.85537 2.22047 2.20714 1.92404 2.02347 2.33566 1.93225 2.12430 2.22660 2.21547 1.99960 2.06810 2.11160 2.13834 2.03323 0.00093 -3.04864 -1.49554 2.69465 0.66530 3.12857 -0.00752 0.01078 -3.13563 -0.88728 1.40378 -2.94083 2.02914 -1.96299 -0.02441 -1.13614 2.97789 0.95813 2.24737 0.07822 -1.94154 -0.12022 3.01466 2.77865 -0.36966 2.32314 -0.81224 -0.67114 2.47666 -3.02327 0.09309 -0.01051 3.10585 3.04427 -0.11738 0.02086 -3.14079 -0.02175 3.14114 0.01475 -3.11877 -0.97986 1.19096 -3.07621 3.06126 -1.05110 0.96492 1.06136 -3.05100 -1.03498 -2.73553 0.49751 -0.46527 2.76777 1.57574 -1.47440 -1.03474 1.06587 -3.12209 3.08465 -1.09793 0.99730 1.03716 3.13777 -1.05018 -1.27813 1.85644 0.87398 -2.27464 2.90484 -0.24378 0.00168 3.12794 -3.13332 -0.00705 -1.00973 -3.12329 1.14381 0.99892 -1.11465 -3.13073 -3.13897 1.03065 -0.98544 -3.06757 1.07601 -0.92576 -0.98986 -3.12947 1.15194 1.07143 -1.06818 -3.06995 0.00484 3.12546 -3.12105 -0.00044 -0.01107 3.13653 2.14088 -0.99471 -2.16398 0.98362 -0.00232 3.13061 -3.11497 0.01796 -0.00967 3.13793 -3.13049 0.01711 -3.13670 -0.00079 -0.00132 3.13459 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000028 0.000005 0.001557 0.000355 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.994247e-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 1.3318 1.4646 1.3751 1.3717 1.2155 1.228 1.4736 1.4843 1.353 1.4318 1.3926 1.3739 1.3111 1.3891 1.5367 1.5328 1.0923 1.5295 1.0928 1.0904 1.4853 1.0861 1.0898 1.0938 1.0933 1.0928 1.36 1.5185 1.0899 1.0898 1.5292 1.0955 1.0928 1.4356 1.0785 1.5031 1.0969 1.0986 1.3621 1.0758 1.078 1.3571 1.0781 1.0779 1.0784 1.3334 1.0891 1.0853 1.0851 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 11 14 8 8 10 12 12 19 20 5 5 5 9 9 11 8 8 8 13 13 27 5 5 5 14 14 29 1 1 3 4 4 5 9 9 9 31 31 32 2 2 10 1 1 1 16 16 34 15 15 15 18 18 36 14 14 21 16 16 16 24 24 39 6 6 23 6 6 7 17 17 22 2 2 21 7 7 19 18 18 25 24 24 47 1 2 5 5 5 6 6 6 7 8 8 8 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108.2315 105.0987 105.3302 122.1953 132.4542 111.6783 121.6295 126.6808 106.305 127.2233 126.4597 110.2387 115.9391 133.8214 110.7098 121.7141 127.5743 126.9361 114.5689 118.4941 120.9859 122.5172 116.4961 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0.0477 -174.6805 -85.7026 154.3778 38.1028 179.2539 -0.4329 0.6179 -179.6629 -50.8409 80.4275 -168.5033 116.2596 -112.472 -1.4028 -65.0863 170.632 54.907 128.7723 4.4905 -111.2344 -6.8994 172.721 159.1966 -21.183 133.1101 -46.5385 -38.4547 141.8967 -173.2237 5.3267 -0.6007 177.9497 174.4266 -6.7234 1.1943 -179.9558 -1.2462 179.9748 0.8464 -178.6943 -56.1509 68.2211 -176.2668 175.39 -60.2379 55.2742 60.8038 -174.8242 -59.3121 -156.736 28.503 -26.66 158.579 90.2844 -84.4767 -59.2813 61.0752 -178.8788 176.7487 -62.8947 57.1513 59.4337 179.7902 -60.1638 -73.2544 106.3462 50.0505 -130.3489 166.4114 -13.988 0.0995 179.2209 -179.5255 -0.404 -57.86 -178.959 65.526 57.2282 -63.8709 -179.3859 -179.8569 59.044 -56.471 -175.7605 61.6494 -53.0431 -56.7159 -179.3059 66.0016 61.3902 -61.1999 -175.8924 0.2745 179.0729 -178.826 -0.0276 -0.6334 179.7112 122.6628 -56.9926 -123.9862 56.3584 -0.1347 179.3723 -178.472 1.0351 -0.5521 179.7979 -179.3624 0.9876 -179.7187 -0.0455 -0.0753 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0604682666 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 4.412415 0.000000 2.237572 2.959078 0.000000 4.737484 5.000793 3.815123 0.000000 3.574303 3.122446 2.735624 2.271199 0.000000 5.715880 3.959280 4.229252 2.258796 2.356940 0.000000 7.911800 5.543716 6.291340 4.035778 4.520735 2.204372 0.000000 2.356983 3.821487 2.406281 2.737075 1.456003 3.684372 5.871415 0.000000 2.773884 4.636199 3.682795 3.851706 2.497470 4.741212 6.819800 1.528625 0.000000 4.194191 2.441439 3.418527 3.605656 1.463332 2.858131 4.705014 2.486447 2.944985 0.000000 1.319025 3.450031 1.205180 3.674131 2.429739 4.441420 6.624380 1.524582 2.589935 3.188083 0.000000 4.525451 3.927259 3.380281 1.215620 1.345320 1.416864 3.544789 2.396814 3.531867 2.492529 3.324100 0.000000 4.239124 5.566289 4.913380 3.828760 2.976785 4.736180 6.561792 2.530412 1.521707 3.385270 3.923656 3.643193 0.000000 3.899321 1.352598 3.059729 4.671861 2.472767 3.904284 5.688255 3.050042 3.521401 1.483629 3.045803 3.591932 4.399577 0.000000 1.439219 4.936855 2.720732 5.877844 4.792187 6.766860 8.914895 3.717303 4.189642 5.319444 2.378965 5.678141 5.669156 4.717454 0.000000 2.451093 4.652506 3.322068 6.837493 5.351180 7.317524 9.401609 4.503669 4.816695 5.486402 3.174649 6.399636 6.337762 4.522903 1.513767 0.000000 3.857322 2.214219 3.638553 5.778207 3.535257 5.232965 7.021716 3.668224 3.727867 2.589485 3.435623 4.786059 4.770938 1.355333 4.494227 3.954584 0.000000 2.968049 5.172593 4.334176 7.457652 5.748817 7.910392 10.012206 4.842837 4.674072 5.657620 3.857223 6.955993 6.126911 4.716555 2.531334 1.520747 3.802238 0.000000 6.134990 3.364584 4.331959 3.464853 3.059886 1.379544 2.245873 4.423174 5.536071 3.112699 4.827128 2.530790 5.753903 3.725105 6.996707 7.322342 5.071810 7.995514 0.000000 6.947237 5.233589 5.538452 2.830816 3.542479 1.363002 1.298679 4.800309 5.718178 3.991493 5.704294 2.443852 5.399804 5.154906 8.043253 8.656636 6.470810 9.221525 2.200918 0.000000 4.375305 2.218181 3.880364 6.660239 4.533786 5.984494 7.662895 4.670425 4.957976 3.698049 4.025110 5.670532 6.118645 2.229605 4.582704 3.692313 1.427316 3.750647 5.545960 7.266855 0.000000 4.654493 1.351022 3.476889 6.208593 4.288288 5.300451 6.835406 4.693357 5.355828 3.581040 3.993263 5.195821 6.461070 2.181638 4.839248 4.163403 2.218088 4.647262 4.641340 6.577009 1.351428 0.000000 7.477004 4.537883 5.659206 4.316056 4.283218 2.173148 1.373075 5.676571 6.723127 4.261400 6.166681 3.563243 6.745242 4.935288 8.341867 8.662390 6.260032 9.331275 1.356264 2.127366 6.701199 5.750937 0.000000 4.399055 5.653993 5.444975 8.688473 6.808283 8.867108 10.868454 6.089540 5.869259 6.453624 5.129195 8.058666 7.257632 5.309627 3.885793 2.550216 4.169860 1.495086 8.782439 10.190651 3.772143 4.828698 10.073309 0.000000 5.166172 5.697829 5.769391 9.267276 7.380021 9.239433 11.137849 6.825821 6.824346 6.958676 5.722588 8.573055 8.239306 5.648623 4.463765 2.963738 4.565741 2.526886 8.964131 10.585739 3.750219 4.636285 10.211234 1.328473 0.000000 2.760242 4.715411 2.847442 2.218995 2.060764 3.818466 5.934853 1.093350 2.112467 3.372107 2.079489 2.407223 2.731362 4.076289 4.051752 5.110213 4.754211 5.560675 4.755636 4.765549 5.700839 5.629311 5.921921 6.905516 7.661358 0.000000 2.958778 4.261729 3.877070 4.650851 2.857092 5.120734 7.152691 2.182321 1.091797 2.762047 2.869362 4.092248 2.163798 3.022470 4.234472 4.511120 2.914139 4.135241 5.707607 6.168573 4.207443 4.813711 6.908922 5.150008 6.109197 3.041670 0.000000 2.488596 5.407046 3.988240 4.441267 3.401423 5.643067 7.756133 2.127280 1.089061 3.974705 2.790967 4.339092 2.134603 4.366191 3.820384 4.601832 4.382949 4.390675 6.458841 6.613180 5.490690 5.977292 7.673449 5.697967 6.755676 2.385260 1.741382 0.000000 5.222432 2.703521 4.167755 3.796704 2.098898 2.407005 3.881857 3.400979 3.914428 1.087385 4.129408 2.606895 4.073159 2.131599 6.306645 6.442678 3.318826 6.663108 2.473051 3.367656 4.269348 3.942457 3.421740 7.369737 7.775143 4.136610 3.774069 4.973205 0.000000 4.419841 3.305906 4.165709 4.115009 2.087777 3.626834 5.358542 2.724756 2.575187 1.090602 3.655464 3.144020 2.766403 2.086121 5.644432 5.784541 2.717084 5.678919 4.054735 4.575605 4.051196 4.257278 5.085270 6.447476 7.104248 3.614999 2.224419 3.638419 1.731481 0.000000 4.531751 6.189284 5.151031 3.428407 3.282665 4.768662 6.529716 2.773694 2.168697 4.044795 4.196888 3.594607 1.090950 5.146935 5.949404 6.831373 5.652061 6.768837 5.944290 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6.672145 4.378223 7.338144 1.075782 3.245618 4.651706 3.644832 2.234055 8.000282 8.120004 4.717027 5.483610 6.324998 2.457236 3.954106 6.194258 5.300892 6.845704 7.509506 6.314254 7.470192 5.822851 5.256425 6.774114 8.210929 0.000000 7.295293 6.059168 6.230739 2.742434 3.913580 2.145498 2.137700 4.988270 5.679095 4.514152 6.149739 2.737843 5.041457 5.821106 8.532049 9.233435 7.090636 9.659405 3.248099 1.078046 8.008889 7.428589 3.203714 10.663059 11.206367 4.781970 6.229393 6.528827 3.994918 4.903432 4.795841 4.298562 5.919992 9.202866 8.440949 10.179938 8.746838 7.476007 8.848233 10.217540 4.224827 0.000000 4.882367 3.279104 4.585545 7.716224 5.553947 7.085236 8.752638 5.584467 5.862058 4.737311 4.757949 6.739764 7.105117 3.288824 4.818006 3.631969 2.257369 3.571020 6.614622 8.375343 1.078135 2.177876 7.747623 3.153514 2.854305 6.574956 5.080427 6.257044 5.329340 4.998797 7.926692 7.063531 7.525738 5.670177 5.246598 4.167971 2.824797 2.744875 3.466884 4.654629 5.689670 9.079142 0.000000 5.513680 2.082546 4.026216 6.868274 5.096297 5.815643 7.160766 5.605774 6.492776 4.504883 4.794897 5.865003 7.593936 3.203131 5.523937 4.821404 3.305910 5.494957 4.950093 7.057193 2.242663 1.077926 5.941991 5.545029 5.113093 6.400819 6.046475 7.079490 4.723792 5.283035 8.205733 7.342431 8.323496 6.588827 5.436489 5.283409 3.729928 4.337654 5.373969 6.562768 3.890005 7.951744 2.745674 0.000000 8.409729 4.901761 6.566295 5.407368 5.237316 3.245320 2.160396 6.656986 7.682727 5.051377 7.102400 4.623830 7.705788 5.514512 9.241568 9.411472 6.784993 10.029764 2.193118 3.173767 7.044116 5.993202 1.078373 10.606131 10.667707 6.922304 7.771296 8.649822 4.153285 5.888872 7.904656 6.881363 8.616289 10.216991 8.994648 10.192898 8.534710 7.599313 9.408526 10.912812 2.746596 4.191716 8.039738 6.029845 0.000000 5.036676 6.375032 6.254668 9.295146 7.274725 9.425183 11.398561 6.588664 6.154328 6.752962 5.809197 8.609688 7.439056 5.740887 4.725946 3.533388 4.452551 2.192437 9.416599 10.692656 4.378859 5.649309 10.671249 1.089091 2.085600 7.459241 5.326242 5.988583 7.661136 6.508399 8.258955 7.842857 7.424141 4.876778 5.643883 3.829006 3.858815 3.906950 2.493935 2.492600 8.652583 11.111137 3.739543 6.329009 11.192962 0.000000 6.227898 6.451268 6.761486 10.300108 8.238292 10.099182 11.923250 7.798076 7.765271 7.628109 6.745942 9.503901 9.136446 6.303499 5.576600 4.074346 5.072559 3.515566 9.769542 11.423949 4.283035 5.323102 10.963777 2.108545 1.085305 8.685383 6.966489 7.745349 8.389711 7.666355 9.937801 9.389669 9.315398 5.964412 6.172695 3.943648 4.002322 4.989901 4.115369 4.124575 8.839965 12.027504 3.277626 5.623724 11.287072 2.411880 0.000000 5.027862 5.444256 5.287850 9.084114 7.195943 9.001634 10.885468 6.720989 6.990799 6.830558 5.461999 8.368308 8.459224 5.497840 4.182008 2.686757 4.496878 2.834495 8.669241 10.365235 3.587471 4.343667 9.910996 2.123933 1.085125 7.506213 6.378014 6.956873 7.624275 7.075542 9.129574 8.739604 8.823953 4.722378 4.573236 2.420346 2.482329 4.686808 3.590501 3.604634 7.703764 10.985572 2.807995 4.543709 10.261347 3.072548 1.845591 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4076229 0.1424496 0.1223810 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= 706 706 706 706 706 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 2332.6904206323 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 -0.0592340145 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2372.2820527715 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 -0.0643536571 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2314.7318512783 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 -0.0600253945 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2328.7323719980 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 -0.0593924158 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2335.2449519566 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 -0.0605271914 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2332.6488606529 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 -0.0596972529 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2334.3309567237 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 -0.0601609770 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2333.4920977656 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 -0.0599141898 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2334.5898631525 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 -0.0600735113 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2334.6622579663 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 -0.0601154090 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2334.7647714906 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 -0.0601504283 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2334.8662417841 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 -0.0602115396 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2334.9028160298 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 -0.0602380211 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2334.8405072050 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 -0.0602440827 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2334.8421341089 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 -0.0602348328 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2334.8739281863 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 -0.0602366205 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2334.8821188916 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 -0.0602373119 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 688 RedAO= T EigKep= 1.38D-06 NBF= 688 NBsUse= 688 1.00D-06 EigRej= -1.00D+00 NBFU= 688 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 706 706 706 706 706 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1164.60403036926 -1164.83269838843 -0.228668019167 -1165.20472079046 -0.372022402033 -1165.26514323435 -0.060422443889 -1165.27877306145 -0.013629827103 -1165.27940974165 -0.000636680199 -1165.27948481685 -0.000075075201 -1165.27949108096 -0.000006264112 -1165.27949149487 -0.000000413905 -1165.27949158818 -0.000000093313 -1165.27949159182 -0.000000003641 -1165.27949159263 -0.000000000804 -1165.27949159270 -0.000000000069 -1165.27949159266 0.000000000035 -1165.27949159271 -0.000000000053 -1165.27949159 15 1.161111896357e+03 -7.422851213560e+03 2.743441102341e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3773837488 LenY= 3773328406 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. 3.83067951e+00 4.74055195e-01 1.95991125e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.002027179 0.001533403 0.011190816 0.011343048 0.007683592 -0.012624723 0.003688518 -0.005828930 -0.016243783 0.018786782 0.001450728 0.008030824 0.000555852 0.001787094 -0.000534668 -0.000742263 -0.001526193 0.001165275 0.001754645 0.013202902 -0.008677168 0.003066319 -0.002086263 0.006049766 -0.002839812 -0.001622553 0.004335053 -0.009153457 0.004382170 -0.001803686 -0.000071511 0.008042587 0.006602071 -0.009559136 -0.002095004 -0.001502256 0.000108336 0.003684713 0.001890507 -0.001755898 0.008783968 0.010164609 0.003741243 -0.011973211 -0.001595670 0.000387184 -0.001226017 -0.002810356 -0.005092056 -0.001352393 0.006766290 -0.000600113 0.001096752 0.001791610 -0.004817786 -0.008303503 -0.005936909 0.006834562 0.007627911 0.012987672 -0.005267384 -0.005104109 0.002697033 -0.004115334 -0.011880599 -0.009614726 -0.005355528 -0.002968043 -0.011766509 -0.001537207 0.000436050 0.002489540 -0.001141591 -0.002785197 -0.003727099 -0.000071977 -0.000466460 -0.001737218 0.000156347 -0.000248595 -0.001462593 0.001005500 -0.001832556 -0.000247932 0.001129976 -0.001047078 -0.000872258 0.000220546 -0.000685434 0.000256530 0.002262875 0.000178854 0.000038708 -0.000324606 0.000510992 -0.001686588 -0.001237036 0.000036556 0.002067860 -0.000206329 0.000800141 0.001510852 0.000310435 0.002497828 -0.000964052 0.000062249 -0.001359758 -0.000180599 0.000332093 0.001265815 -0.000165088 0.000844373 0.000121252 0.000467370 0.000601368 0.001928297 -0.000204960 0.000941332 -0.000647384 0.001556662 -0.000447198 -0.000636395 0.002036222 0.000228621 -0.001076587 0.000885443 -0.000122758 -0.000604341 0.000125639 0.000640992 0.000339826 -0.000291666 -0.000135775 0.000075408 -0.000669295 -0.001462751 0.000391722 0.001470735 -0.001978075 -0.000676233 -0.000329026 0.001059567 0.000174274 -0.000928258 0.018786782 0.004788003 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1165.28357989154 -1165.28358126102 -0.000001369477 -1165.28358126206 -0.000000001047 -1165.28358128086 -0.000000018795 -1165.28358128187 -0.000000001009 -1165.28358128202 -0.000000000153 -1165.28358128220 -0.000000000176 -1165.28358128207 0.000000000127 -1165.28358128 8 1.160420157773e+03 -7.386008075916e+03 2.725467019072e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3773837488 LenY= 3773328406 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) PT223577.800S Sun Jan 16 13:43:22 2022 3.93334965e+00 4.25252527e-01 1.88357446e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1165.2835813 2.617E-9 8.985E-6 -3.2832987,-6.6458752,9.9291739,-11.4306984,5.1168798,10.6667379 C01 [X(C18H23N3O4)] -2.6375266 -2.5246286 2.4227331 -0.000000564 0.000023526 0.000015636 0.000013083 0.000021548 0.000002796 -0.000004770 0.000008341 0.000017816 0.000010130 -0.000009892 0.000005696 0.000028902 0.000020218 -0.000009473 -0.000006905 0.000003404 0.000002702 0.000001625 0.000008468 0.000007698 -0.000001231 -0.000008196 0.000000100 0.000003718 0.000004645 -0.000010734 -0.000009885 0.000001099 0.000003620 0.000005767 -0.000009587 -0.000038286 -0.000017774 -0.000014831 0.000009807 0.000001162 -0.000013147 -0.000001659 -0.000005563 -0.000009438 -0.000006080 -0.000009621 -0.000042526 -0.000019788 0.000008742 0.000012079 0.000006133 -0.000000260 0.000008776 0.000013566 0.000002010 -0.000001009 -0.000008370 0.000000654 -0.000002047 -0.000006201 -0.000005280 -0.000002478 -0.000006920 -0.000002737 -0.000005227 -0.000005137 -0.000022556 -0.000006813 0.000004770 -0.000006640 0.000008862 0.000004492 0.000004017 0.000002405 -0.000003286 -0.000001719 0.000003945 0.000000375 0.000006815 0.000000863 0.000002830 0.000005119 -0.000008063 0.000007124 0.000008891 -0.000004673 0.000000502 -0.000006379 0.000003581 0.000009506 0.000002305 0.000002845 0.000003060 0.000009343 -0.000003117 0.000000922 0.000008532 0.000002858 0.000006272 0.000006698 -0.000002868 0.000003849 0.000001758 -0.000002276 -0.000005316 -0.000001133 0.000001922 -0.000005602 -0.000001189 -0.000005305 -0.000006980 -0.000003615 -0.000003858 -0.000005618 0.000000281 -0.000000490 0.000003750 0.000000811 0.000000015 0.000001521 0.000001269 -0.000004382 -0.000001668 -0.000007448 0.000003453 0.000001124 0.000001455 0.000001488 0.000000812 -0.000005902 0.000002888 0.000002617 -0.000001133 0.000006173 0.000001455 -0.000003640 0.000005168 0.000003602 -0.000000027 -0.000000787 0.000001655 -0.000003555 0.000001490 -0.000000209 -0.000003563 0.000000948 -0.000004479 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-BELVIS18 PAULAPLA Optimization pefurazoate CONF886 water 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 CONF886 water 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/water/CONF886/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 1.3318 1.4646 1.3751 1.3717 1.2155 1.228 1.4736 1.4843 1.353 1.4318 1.3926 1.3739 1.3111 1.3891 1.5367 1.5328 1.0923 1.5295 1.0928 1.0904 1.4853 1.0861 1.0898 1.0938 1.0933 1.0928 1.36 1.5185 1.0899 1.0898 1.5292 1.0955 1.0928 1.4356 1.0785 1.5031 1.0969 1.0986 1.3621 1.0758 1.078 1.3571 1.0781 1.0779 1.0784 1.3334 1.0891 1.0853 1.0851 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 11 14 8 8 10 12 12 19 20 5 5 5 9 9 11 8 8 8 13 13 27 5 5 5 14 14 29 1 1 3 4 4 5 9 9 9 31 31 32 2 2 10 1 1 1 16 16 34 15 15 15 18 18 36 14 14 21 16 16 16 24 24 39 6 6 23 6 6 7 17 17 22 2 2 21 7 7 19 18 18 25 24 24 47 1 2 5 5 5 6 6 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 15 22 10 12 12 19 20 20 23 9 11 26 11 26 26 13 27 28 27 28 28 14 29 30 29 30 30 3 8 8 5 6 6 31 32 33 32 33 33 10 17 17 16 34 35 34 35 35 18 36 37 36 37 37 21 38 38 24 39 40 39 40 40 23 41 41 7 42 42 22 43 43 21 44 44 19 45 45 25 46 46 47 48 48 118.5462 107.0075 117.0432 117.4009 124.1624 129.7252 123.0707 106.7864 105.4804 113.3812 110.0639 106.1708 115.6286 107.383 103.2249 112.0483 110.3713 107.1216 111.0925 109.5076 106.4625 113.9392 108.9778 108.395 110.7855 107.7885 106.6702 124.3979 111.5067 123.8711 125.0807 117.8606 117.0576 110.796 112.1686 110.2452 107.6716 108.0799 107.726 117.857 109.7111 132.4309 111.4723 103.4878 108.7283 111.4684 111.8892 109.4382 112.7111 106.6625 109.5007 110.2282 110.4635 107.054 106.7341 125.7227 127.5366 115.9253 109.4662 109.4426 108.1215 108.2315 105.0987 105.3302 122.1953 132.4542 111.6783 121.6295 126.6808 106.305 127.2233 126.4597 110.2387 115.9391 133.8214 110.7098 121.7141 127.5743 126.9361 114.5689 118.4941 120.9859 122.5172 116.4961 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 0.0477 -174.6805 -85.7026 154.3778 38.1028 179.2539 -0.4329 0.6179 -179.6629 -50.8409 80.4275 -168.5033 116.2596 -112.472 -1.4028 -65.0863 170.632 54.907 128.7723 4.4905 -111.2344 -6.8994 172.721 159.1966 -21.183 133.1101 -46.5385 -38.4547 141.8967 -173.2237 5.3267 -0.6007 177.9497 174.4266 -6.7234 1.1943 -179.9558 -1.2462 179.9748 0.8464 -178.6943 -56.1509 68.2211 -176.2668 175.39 -60.2379 55.2742 60.8038 -174.8242 -59.3121 -156.736 28.503 -26.66 158.579 90.2844 -84.4767 -59.2813 61.0752 -178.8788 176.7487 -62.8947 57.1513 59.4337 179.7902 -60.1638 -73.2544 106.3462 50.0505 -130.3489 166.4114 -13.988 0.0995 179.2209 -179.5255 -0.404 -57.86 -178.959 65.526 57.2282 -63.8709 -179.3859 -179.8569 59.044 -56.471 -175.7605 61.6494 -53.0431 -56.7159 -179.3059 66.0016 61.3902 -61.1999 -175.8924 0.2745 179.0729 -178.826 -0.0276 -0.6334 179.7112 122.6628 -56.9926 -123.9862 56.3584 -0.1347 179.3723 -178.472 1.0351 -0.5521 179.7979 -179.3624 0.9876 -179.7187 -0.0455 -0.0753 179.5979 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 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analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00144 0.00220 0.00245 0.00274 0.00393 0.00431 0.00535 0.00574 0.00685 0.00758 0.00971 0.01242 0.01306 0.01456 0.01536 0.01822 0.01975 0.02037 0.02181 0.02343 0.02532 0.02762 0.02979 0.03136 0.03739 0.03761 0.03864 0.04013 0.04033 0.04147 0.04196 0.04254 0.04458 0.04524 0.04613 0.04722 0.04956 0.05157 0.05345 0.05429 0.05710 0.05965 0.06121 0.06419 0.06498 0.07065 0.07107 0.08249 0.08822 0.08905 0.08977 0.09519 0.09925 0.10352 0.10532 0.10560 0.10722 0.10755 0.11195 0.11311 0.11765 0.12116 0.13246 0.13377 0.13827 0.14154 0.14341 0.15964 0.16083 0.17230 0.17898 0.18270 0.19628 0.20143 0.20669 0.20776 0.21300 0.21792 0.22444 0.23055 0.23192 0.23605 0.23900 0.24169 0.24709 0.25583 0.27240 0.27832 0.28016 0.29153 0.29878 0.30335 0.30938 0.31658 0.31851 0.32110 0.32668 0.32853 0.32944 0.33135 0.33254 0.33430 0.33736 0.33926 0.33968 0.33996 0.34192 0.34385 0.34481 0.34528 0.34618 0.34941 0.35378 0.35487 0.35925 0.36396 0.37100 0.37156 0.37249 0.37427 0.37576 0.37670 0.37975 0.39372 0.39894 0.42088 0.42335 0.45543 0.46080 0.46443 0.48917 0.54177 0.57413 0.61443 0.71760 0.75401 0.80111 1.13229 Angle between quadratic step and forces= 75.68 degrees. 1 2 0.00064974 0.00000031 0.00000011 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 2.51666 2.76770 2.59863 2.59214 2.29703 2.32062 2.78462 2.80500 2.55680 2.70566 2.63168 2.59624 2.47760 2.62498 2.90387 2.89663 2.06413 2.89039 2.06511 2.06055 2.80681 2.05248 2.05934 2.06700 2.06607 2.06501 2.57004 2.86952 2.05961 2.05951 2.88972 2.07016 2.06517 2.71281 2.03816 2.84047 2.07292 2.07602 2.57408 2.03293 2.03721 2.56459 2.03738 2.03699 2.03783 2.51979 2.05808 2.05093 2.05059 2.06902 1.86763 2.04279 2.04903 2.16704 2.26413 2.14799 1.86377 1.84098 1.97888 1.92098 1.85303 2.01810 1.87419 1.80161 1.95561 1.92634 1.86963 1.93893 1.91127 1.85812 1.98861 1.90202 1.89185 1.93357 1.88126 1.86175 2.17115 1.94616 2.16196 2.18307 2.05706 2.04304 1.93376 1.95771 1.92414 1.87922 1.88635 1.88017 2.05699 1.91482 2.31136 1.94556 1.80620 1.89767 1.94549 1.95283 1.91006 1.96718 1.86161 1.91115 1.92385 1.92795 1.86844 1.86286 2.19427 2.22593 2.02328 1.91055 1.91013 1.88708 1.88900 1.83432 1.83836 2.13271 2.31176 1.94915 2.12284 2.21100 1.85537 2.22047 2.20714 1.92403 2.02352 2.33562 1.93225 2.12431 2.22659 2.21545 1.99961 2.06811 2.11160 2.13833 2.03324 0.00083 -3.04875 -1.49579 2.69440 0.66502 3.12857 -0.00756 0.01078 -3.13571 -0.88734 1.40372 -2.94094 2.02911 -1.96301 -0.02448 -1.13597 2.97809 0.95831 2.24750 0.07837 -1.94141 -0.12042 3.01455 2.77850 -0.36971 2.32321 -0.81225 -0.67116 2.47656 -3.02332 0.09297 -0.01048 3.10581 3.04432 -0.11735 0.02084 -3.14082 -0.02175 3.14115 0.01477 -3.11880 -0.98002 1.19068 -3.07644 3.06113 -1.05135 0.96472 1.06123 -3.05126 -1.03519 -2.73556 0.49747 -0.46530 2.76773 1.57576 -1.47440 -1.03465 1.06596 -3.12202 3.08485 -1.09772 0.99748 1.03731 3.13793 -1.05006 -1.27853 1.85609 0.87355 -2.27502 2.90443 -0.24414 0.00174 3.12799 -3.13331 -0.00705 -1.00985 -3.12342 1.14364 0.99882 -1.11476 -3.13087 -3.13910 1.03051 -0.98560 -3.06760 1.07599 -0.92578 -0.98988 -3.12948 1.15194 1.07146 -1.06814 -3.06990 0.00479 3.12541 -3.12110 -0.00048 -0.01106 3.13655 2.14087 -0.99471 -2.16397 0.98364 -0.00235 3.13064 -3.11492 0.01807 -0.00964 3.13806 -3.13046 0.01724 -3.13668 -0.00079 -0.00131 3.13457 0.00001 0.00003 -0.00000 0.00002 -0.00002 0.00001 0.00000 0.00002 -0.00002 0.00001 0.00001 0.00000 -0.00001 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 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 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 -0.00001 -0.00001 -0.00001 -0.00000 0.00002 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -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 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00015 -0.00003 0.00006 -0.00003 0.00003 0.00004 0.00000 -0.00009 0.00007 0.00003 -0.00000 -0.00001 -0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00003 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00007 -0.00000 -0.00001 -0.00001 0.00002 0.00001 0.00004 -0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00000 0.00000 -0.00002 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00005 -0.00002 -0.00004 -0.00001 0.00015 0.00007 -0.00008 -0.00002 -0.00002 -0.00002 0.00003 -0.00001 0.00001 -0.00006 0.00005 0.00002 0.00007 -0.00007 0.00007 -0.00007 -0.00004 -0.00006 0.00003 0.00001 0.00007 0.00001 -0.00006 0.00003 -0.00001 -0.00003 -0.00005 -0.00001 0.00006 -0.00002 0.00009 0.00001 -0.00005 -0.00001 -0.00002 -0.00001 0.00003 -0.00003 0.00003 -0.00006 -0.00007 0.00002 0.00005 0.00002 0.00003 -0.00003 0.00006 -0.00002 0.00000 -0.00004 -0.00001 0.00002 -0.00001 -0.00001 0.00003 0.00000 0.00001 -0.00003 -0.00001 -0.00000 0.00001 0.00000 0.00003 0.00000 -0.00003 -0.00000 -0.00001 0.00001 0.00000 -0.00005 0.00005 0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 -0.00000 0.00002 -0.00001 0.00007 0.00006 0.00019 0.00018 0.00022 0.00003 0.00003 -0.00002 0.00014 0.00001 0.00004 0.00011 0.00051 0.00053 0.00060 -0.00035 -0.00042 -0.00037 -0.00085 -0.00092 -0.00087 0.00036 0.00047 0.00086 0.00097 -0.00044 -0.00054 -0.00013 -0.00023 0.00022 0.00032 -0.00005 0.00005 -0.00019 -0.00018 0.00004 0.00006 -0.00002 -0.00004 -0.00002 0.00004 0.00018 0.00035 0.00030 0.00015 0.00031 0.00026 0.00012 0.00028 0.00023 0.00035 0.00033 0.00035 0.00034 0.00032 0.00031 -0.00006 -0.00008 -0.00004 -0.00023 -0.00024 -0.00020 -0.00018 -0.00019 -0.00015 0.00063 0.00064 0.00068 0.00069 0.00065 0.00066 -0.00003 -0.00001 -0.00003 -0.00002 0.00007 0.00010 0.00013 0.00003 0.00005 0.00009 0.00010 0.00013 0.00016 -0.00002 -0.00005 -0.00006 -0.00005 -0.00008 -0.00010 -0.00012 -0.00015 -0.00016 0.00001 0.00001 -0.00000 -0.00001 0.00008 0.00006 0.00012 0.00010 0.00011 0.00008 0.00004 -0.00002 -0.00008 -0.00014 0.00000 -0.00020 0.00001 -0.00019 -0.00002 -0.00004 0.00000 -0.00001 0.00003 0.00015 -0.00003 0.00006 -0.00003 0.00003 0.00004 0.00000 -0.00009 0.00007 0.00003 -0.00000 -0.00001 -0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00003 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00007 -0.00000 -0.00001 -0.00001 0.00002 0.00001 0.00004 -0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00000 0.00000 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0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2334.8821188916 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 -0.0602373119 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 4.534669 0.000000 2.253920 3.065808 0.000000 4.861050 5.052887 3.997198 0.000000 3.603580 3.133993 2.802640 2.290959 0.000000 5.825793 3.965574 4.422934 2.280645 2.375498 0.000000 8.042743 5.542128 6.517643 4.074258 4.557029 2.221990 0.000000 2.370635 3.895393 2.429801 2.757143 1.473558 3.720495 5.923164 0.000000 2.756736 4.773679 3.715759 3.792708 2.515932 4.732682 6.812772 1.536663 0.000000 4.197385 2.450693 3.486408 3.632006 1.484342 2.875243 4.727152 2.522612 2.998360 0.000000 1.331759 3.551788 1.215538 3.795332 2.463883 4.558568 6.763670 1.532829 2.597793 3.215527 0.000000 4.617097 3.953154 3.541752 1.228021 1.353002 1.431772 3.577785 2.416003 3.500611 2.507865 3.422490 0.000000 4.235311 5.685386 4.954700 3.677800 2.994894 4.666757 6.482338 2.542713 1.529527 3.459709 3.939513 3.554081 0.000000 3.932011 1.375135 3.104977 4.719352 2.489694 3.925911 5.708658 3.108916 3.643987 1.485302 3.084855 3.619943 4.531718 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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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4076229 0.1424496 0.1223810 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 688 RedAO= T EigKep= 1.38D-06 NBF= 688 NBsUse= 688 1.00D-06 EigRej= -1.00D+00 NBFU= 688 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 706 706 706 706 706 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1165.28358128232 -1165.28358128 1 1.160420157421e+03 -7.386008075135e+03 2.725467018642e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3773837488 LenY= 3773328406 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= 78.3553, EpsInf= 1.7778) 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= 3774873600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 790000000 NMat= 144 IRICut= 360 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 5.48D-14 1.00D-09 XBig12= 2.30D+02 4.76D+00. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 5.48D-14 1.00D-09 XBig12= 4.08D+01 8.50D-01. 144 vectors produced by pass 2 Test12= 5.48D-14 1.00D-09 XBig12= 3.46D-01 4.77D-02. 144 vectors produced by pass 3 Test12= 5.48D-14 1.00D-09 XBig12= 1.82D-03 2.79D-03. 144 vectors produced by pass 4 Test12= 5.48D-14 1.00D-09 XBig12= 3.95D-06 1.58D-04. 122 vectors produced by pass 5 Test12= 5.48D-14 1.00D-09 XBig12= 7.85D-09 5.69D-06. 36 vectors produced by pass 6 Test12= 5.48D-14 1.00D-09 XBig12= 1.26D-11 3.70D-07. 3 vectors produced by pass 7 Test12= 5.48D-14 1.00D-09 XBig12= 1.88D-14 1.64D-08. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 881 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 342.57 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 381.523 -12.329 358.473 8.283 23.964 287.710 380.756 -9.636 370.305 11.253 29.403 297.601 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT160017.300S Sun Jan 16 16:30:14 2022 3.93334962e+00 4.25253134e-01 1.88357411e+00 3.81522986e+02 -1.23294700e+01 3.58473044e+02 8.28337773e+00 2.39639977e+01 2.87710072e+02 -12.9489 -5.6762 -0.0005 0.0007 0.0010 3.5084 17.9698 29.6842 39.8207 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 16-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=Water) 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/water/CONF886/opt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction pefurazoate CONF886 water 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 2334.8821188916 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 -0.0602373119 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 4.534669 0.000000 2.253920 3.065808 0.000000 4.861050 5.052887 3.997198 0.000000 3.603580 3.133993 2.802640 2.290959 0.000000 5.825793 3.965574 4.422934 2.280645 2.375498 0.000000 8.042743 5.542128 6.517643 4.074258 4.557029 2.221990 0.000000 2.370635 3.895393 2.429801 2.757143 1.473558 3.720495 5.923164 0.000000 2.756736 4.773679 3.715759 3.792708 2.515932 4.732682 6.812772 1.536663 0.000000 4.197385 2.450693 3.486408 3.632006 1.484342 2.875243 4.727152 2.522612 2.998360 0.000000 1.331759 3.551788 1.215538 3.795332 2.463883 4.558568 6.763670 1.532829 2.597793 3.215527 0.000000 4.617097 3.953154 3.541752 1.228021 1.353002 1.431772 3.577785 2.416003 3.500611 2.507865 3.422490 0.000000 4.235311 5.685386 4.954700 3.677800 2.994894 4.666757 6.482338 2.542713 1.529527 3.459709 3.939513 3.554081 0.000000 3.932011 1.375135 3.104977 4.719352 2.489694 3.925911 5.708658 3.108916 3.643987 1.485302 3.084855 3.619943 4.531718 0.000000 1.464606 5.087851 2.733099 6.050031 4.846839 6.928613 9.109481 3.750930 4.203968 5.347781 2.404748 5.812958 5.692033 4.763466 0.000000 2.465572 4.794623 3.319229 6.980858 5.383399 7.446957 9.557633 4.534329 4.857881 5.486338 3.190066 6.505771 6.386805 4.544279 1.518485 0.000000 3.828120 2.236553 3.592926 5.827768 3.556106 5.260939 7.049597 3.723422 3.891053 2.604143 3.416779 4.817275 4.969465 1.360007 4.448780 3.875512 0.000000 2.966119 5.291749 4.329126 7.548027 5.751251 7.974084 10.083234 4.865053 4.712658 5.612911 3.863138 7.009877 6.174731 4.714187 2.537158 1.529175 3.731573 0.000000 6.263510 3.349494 4.536417 3.507189 3.074270 1.392628 2.263455 4.469754 5.562961 3.124624 4.955153 2.556960 5.728807 3.735708 7.180960 7.475720 5.086001 8.081477 0.000000 7.061594 5.242687 5.747981 2.852794 3.575374 1.373873 1.311089 4.841270 5.690688 4.013093 5.830041 2.466630 5.295690 5.179587 8.215866 8.792556 6.504020 9.279338 2.220827 0.000000 4.411737 2.238591 3.841881 6.718970 4.552678 6.010174 7.684517 4.737480 5.139412 3.716088 4.041427 5.705507 6.318252 2.243824 4.601968 3.698634 1.435559 3.803311 5.553549 7.297454 0.000000 4.773726 1.371699 3.525215 6.278343 4.311460 5.326640 6.853120 4.775853 5.528929 3.604519 4.076899 5.238207 6.626523 2.208169 4.974436 4.303835 2.235295 4.795477 4.646083 6.606666 1.357122 0.000000 7.611379 4.517516 5.876817 4.362894 4.307440 2.190410 1.389080 5.727625 6.740891 4.274726 6.302542 3.595641 6.703561 4.943091 8.538651 8.823746 6.272278 9.413526 1.362145 2.149578 6.704123 5.748250 0.000000 4.396166 5.727101 5.428105 8.747308 6.774701 8.884436 10.883579 6.092814 5.900267 6.358850 5.123248 8.074632 7.296081 5.254324 3.905599 2.570514 4.043315 1.503112 8.819301 10.197469 3.781167 4.940146 10.100947 0.000000 5.179674 5.779738 5.764276 9.357480 7.366167 9.292163 11.196953 6.844001 6.875745 6.888767 5.731444 8.619004 8.297967 5.603612 4.492770 2.989042 4.430421 2.538932 9.036203 10.633982 3.721970 4.740433 10.279534 1.333416 0.000000 2.799314 4.739702 2.827557 2.222233 2.064217 3.828355 5.967777 1.092289 2.134794 3.403232 2.075748 2.405405 2.755794 4.110198 4.093636 5.144609 4.794721 5.607037 4.762284 4.794544 5.735435 5.662751 5.940578 6.933474 7.690513 0.000000 2.918360 4.414748 3.908059 4.587778 2.847800 5.094156 7.122371 2.173635 1.092809 2.778082 2.865428 4.045857 2.176404 3.145804 4.236871 4.545072 3.104953 4.156935 5.722589 6.117133 4.426866 5.016986 6.910078 5.164827 6.152994 3.048946 0.000000 2.451750 5.540223 3.985973 4.402651 3.419627 5.647339 7.763562 2.129995 1.090397 4.018767 2.776501 4.323642 2.154594 4.473541 3.807331 4.629678 4.525242 4.439505 6.493708 6.602132 5.662268 6.145626 7.701706 5.750334 6.817181 2.415292 1.748875 0.000000 5.235628 2.690804 4.259815 3.799289 2.105115 2.399538 3.883815 3.424198 3.942472 1.086125 4.167021 2.600321 4.109450 2.128559 6.352514 6.460410 3.336679 6.625715 2.461978 3.367366 4.284569 3.953319 3.415535 7.278151 7.713820 4.149696 3.772131 4.998296 0.000000 4.352495 3.326078 4.185500 4.113703 2.100414 3.633664 5.373016 2.733560 2.601155 1.089757 3.630751 3.139905 2.862912 2.093486 5.599897 5.714552 2.747300 5.560066 4.063936 4.585152 4.086059 4.293484 5.096135 6.281003 6.968892 3.646287 2.187931 3.653478 1.745367 0.000000 4.535199 6.295890 5.185227 3.282710 3.324950 4.726752 6.484487 2.794619 2.173442 4.140386 4.213340 3.531771 1.093809 5.274018 5.969415 6.875030 5.829851 6.818234 5.936467 5.215727 7.112453 7.300357 6.854891 8.050342 9.044048 2.559835 3.083568 2.498111 4.713260 3.740297 0.000000 4.838105 5.330331 5.138876 3.477541 2.704424 3.991196 5.633244 2.829083 2.190157 2.926616 4.291666 3.135051 1.093316 4.207812 6.291860 6.861238 4.830022 6.686424 5.035516 4.513992 6.195666 6.390125 5.896816 7.692068 8.600616 3.158254 2.564730 3.079176 3.343397 2.305064 1.765730 0.000000 4.815568 6.466147 5.838950 4.745886 4.006293 5.668747 7.383032 3.488900 2.165713 4.241980 4.751407 4.623930 1.092757 5.214007 6.221086 6.831894 5.441817 6.389124 6.700069 6.227000 6.833700 7.309299 7.634966 7.436278 8.535009 3.743333 2.500198 2.493987 4.882366 3.443836 1.769865 1.765493 0.000000 2.019301 6.127996 3.708152 6.636393 5.602029 7.746901 9.952574 4.342522 4.546073 6.168582 3.205427 6.536015 5.968778 5.693324 1.089901 2.169124 5.306964 2.785418 8.115878 8.984501 5.541642 6.020147 9.469309 4.183905 4.910091 4.547549 4.646643 3.901864 7.206783 6.294352 6.171955 6.712298 6.371589 0.000000 2.087544 5.134139 2.466450 5.910052 4.971597 6.808181 8.930547 4.002523 4.779493 5.630768 2.557473 5.753051 6.205255 5.063696 1.089844 2.174281 4.962719 3.491654 6.996214 8.086263 4.963742 5.056934 8.326759 4.732735 5.095875 4.172467 4.950766 4.463452 6.550645 6.059650 6.358007 6.742866 6.862275 1.779392 0.000000 3.380860 5.599835 4.082587 7.873656 6.383501 8.361566 10.443597 5.535049 5.908510 6.518498 4.120375 7.445930 7.437456 5.512389 2.111831 1.095484 4.825587 2.167231 8.321670 9.715039 4.417476 4.950721 9.656766 2.817570 2.913129 6.058216 5.628370 5.606025 7.461663 6.791795 7.877228 7.937965 7.873864 2.484380 2.458647 0.000000 2.758458 3.850189 2.850177 6.669684 4.945294 6.833737 8.857442 4.376373 4.904619 4.910070 3.016054 6.055037 6.400921 3.802556 2.146630 1.092842 3.205258 2.168221 6.698579 8.202044 2.793657 3.256386 8.021118 2.854286 2.970582 5.084037 4.532989 4.914883 5.795886 5.282182 6.937957 6.709231 6.945293 3.063981 2.485017 1.759715 0.000000 3.827956 3.275564 4.181628 6.175987 3.922707 5.833638 7.660698 3.844570 3.579886 3.000001 3.705788 5.247625 4.623379 2.173879 4.536126 3.971292 1.078550 3.426999 5.849544 7.012784 2.260704 3.282495 7.019869 3.727884 4.383986 4.928082 2.604648 4.124788 3.818204 2.737904 5.576085 4.593709 4.896535 5.225139 5.245608 4.960402 3.565662 0.000000 2.640566 4.797286 4.065757 6.865262 4.974585 7.244799 9.340442 4.132473 3.798958 4.748172 3.406303 6.279354 5.209728 3.989249 2.794851 2.158624 3.019501 1.096942 7.434232 8.507227 3.473349 4.516211 8.746460 2.118563 3.228198 4.968969 3.129819 3.644528 5.775710 4.572398 5.936513 5.681551 5.391854 3.139706 3.791192 3.069391 2.506292 2.531378 0.000000 3.227264 6.279574 4.975427 7.984978 6.360423 8.660572 10.819651 5.287801 4.963909 6.362684 4.366964 7.581577 6.374896 5.623353 2.728802 2.159544 4.695072 1.098583 8.895508 9.930884 4.887340 5.864131 10.238922 2.121195 3.237347 5.900196 4.518141 4.459631 7.414606 6.216455 6.940916 7.031564 6.477392 2.524998 3.744525 2.536332 3.069488 4.263015 1.742977 0.000000 5.743645 2.414108 3.880270 3.921081 3.001909 2.166376 3.321761 4.280569 5.442156 2.902638 4.455539 2.888680 5.884609 3.083744 6.514880 6.672145 4.378223 7.338144 1.075782 3.245618 4.651706 3.644832 2.234055 8.000282 8.120004 4.717027 5.483610 6.324998 2.457236 3.954106 6.194258 5.300892 6.845704 7.509506 6.314254 7.470192 5.822851 5.256425 6.774114 8.210929 0.000000 7.295293 6.059168 6.230739 2.742434 3.913580 2.145498 2.137700 4.988270 5.679095 4.514152 6.149739 2.737843 5.041457 5.821106 8.532049 9.233435 7.090636 9.659405 3.248099 1.078046 8.008889 7.428589 3.203714 10.663059 11.206367 4.781970 6.229393 6.528827 3.994918 4.903432 4.795841 4.298562 5.919992 9.202866 8.440949 10.179938 8.746838 7.476007 8.848233 10.217540 4.224827 0.000000 4.882367 3.279104 4.585545 7.716224 5.553947 7.085236 8.752638 5.584467 5.862058 4.737311 4.757949 6.739764 7.105117 3.288824 4.818006 3.631969 2.257369 3.571020 6.614622 8.375343 1.078135 2.177876 7.747623 3.153514 2.854305 6.574956 5.080427 6.257044 5.329340 4.998797 7.926692 7.063531 7.525738 5.670177 5.246598 4.167971 2.824797 2.744875 3.466884 4.654629 5.689670 9.079142 0.000000 5.513680 2.082546 4.026216 6.868274 5.096297 5.815643 7.160766 5.605774 6.492776 4.504883 4.794897 5.865003 7.593936 3.203131 5.523937 4.821404 3.305910 5.494957 4.950093 7.057193 2.242663 1.077926 5.941991 5.545029 5.113093 6.400819 6.046475 7.079490 4.723792 5.283035 8.205733 7.342431 8.323496 6.588827 5.436489 5.283409 3.729928 4.337654 5.373969 6.562768 3.890005 7.951744 2.745674 0.000000 8.409729 4.901761 6.566295 5.407368 5.237316 3.245320 2.160396 6.656986 7.682727 5.051377 7.102400 4.623830 7.705788 5.514512 9.241568 9.411472 6.784993 10.029764 2.193118 3.173767 7.044116 5.993202 1.078373 10.606131 10.667707 6.922304 7.771296 8.649822 4.153285 5.888872 7.904656 6.881363 8.616289 10.216991 8.994648 10.192898 8.534710 7.599313 9.408526 10.912812 2.746596 4.191716 8.039738 6.029845 0.000000 5.036676 6.375032 6.254668 9.295146 7.274725 9.425183 11.398561 6.588664 6.154328 6.752962 5.809197 8.609688 7.439056 5.740887 4.725946 3.533388 4.452551 2.192437 9.416599 10.692656 4.378859 5.649309 10.671249 1.089091 2.085600 7.459241 5.326242 5.988583 7.661136 6.508399 8.258955 7.842857 7.424141 4.876778 5.643883 3.829006 3.858815 3.906950 2.493935 2.492600 8.652583 11.111137 3.739543 6.329009 11.192962 0.000000 6.227898 6.451268 6.761486 10.300108 8.238292 10.099182 11.923250 7.798076 7.765271 7.628109 6.745942 9.503901 9.136446 6.303499 5.576600 4.074346 5.072559 3.515566 9.769542 11.423949 4.283035 5.323102 10.963777 2.108545 1.085305 8.685383 6.966489 7.745349 8.389711 7.666355 9.937801 9.389669 9.315398 5.964412 6.172695 3.943648 4.002322 4.989901 4.115369 4.124575 8.839965 12.027504 3.277626 5.623724 11.287072 2.411880 0.000000 5.027862 5.444256 5.287850 9.084114 7.195943 9.001634 10.885468 6.720989 6.990799 6.830558 5.461999 8.368308 8.459224 5.497840 4.182008 2.686757 4.496878 2.834495 8.669241 10.365235 3.587471 4.343667 9.910996 2.123933 1.085125 7.506213 6.378014 6.956873 7.624275 7.075542 9.129574 8.739604 8.823953 4.722378 4.573236 2.420346 2.482329 4.686808 3.590501 3.604634 7.703764 10.985572 2.807995 4.543709 10.261347 3.072548 1.845591 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4076229 0.1424496 0.1223810 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 688 RedAO= T EigKep= 1.38D-06 NBF= 688 NBsUse= 688 1.00D-06 EigRej= -1.00D+00 NBFU= 688 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 706 706 706 706 706 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1165.28358128214 -1165.28358128218 -0.000000000040 -1165.28358128229 -0.000000000114 -1165.28358128 3 1.160420157674e+03 -7.386008075988e+03 2.725467019243e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3773837488 LenY= 3773328406 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. PT2647.400S Sun Jan 16 16:33:05 2022 GINC-BELVIS18 PAULAPLA 16-Jan-2022 0 Wavefunction pefurazoate CONF886 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1165.2835813 RMSD=3.085e-10 Dipole=-2.6375264,-2.5246286,2.4227332 Quadrupole=-3.2832988,-6.6458761,9.9291749,-11.430697,5.1168807,10.6667378 PG=C01 [X(C18H23N3O4)] 0 0.8850472343 -1.8735478108 1.8360076369 0 -1.0657240559 -0.1792695498 -1.8905366858 0 1.2974380813 -1.3294702008 -0.3120302965 0 2.7184207664 2.3568505818 0.2957860518 0 0.6636230193 1.3457915324 0.2320699204 0 1.3039506075 2.96050716 -1.388320719 0 1.3896703693 4.7143739392 -2.7498799973 0 1.0316000017 0.4385498135 1.3333773196 0 0.2309721742 0.6867465117 2.6212934319 0 -0.7800356747 1.4617958084 -0.0929877247 0 1.0537982282 -1.0109858985 0.8354624075 0 1.6144570119 2.1968037075 -0.2177160514 0 0.3558562949 2.1322488652 3.1054221331 0 -1.3841500444 0.2071791274 -0.6098107828 0 0.9983207791 -3.3058612727 1.551899677 0 -0.3191100613 -3.8814874601 1.0632002602 0 -2.2305877855 -0.7005935714 -0.0538328802 0 -1.4593843713 -3.6765332991 2.061271289 0 0.7420407382 2.5510866079 -2.5949872091 0 1.6878545866 4.2693033721 -1.5532382152 0 -2.4543657496 -1.7168671298 -1.0427417815 0 -1.7234128895 -1.3591958603 -2.1288170429 0 0.807867122 3.639975588 -3.4107247471 0 -2.7744944819 -4.3054370144 1.694784502 0 -3.0483580246 -5.0064189672 0.594047719 0 2.0811656063 0.6419581037 1.5572803028 0 -0.8161981295 0.4091747259 2.4776976547 0 0.6279313752 0.0127382703 3.380965326 0 -0.9189070649 2.2756669454 -0.7986766474 0 -1.3155714583 1.7400136722 0.814407364 0 1.4012078791 2.3868578218 3.3024841016 0 -0.0274318217 2.847336745 2.3725644006 0 -0.2073373055 2.2708411006 4.0315559536 0 1.2888163874 -3.7331744935 2.5115350879 0 1.8005259316 -3.4570103347 0.8298332679 0 -0.1512681527 -4.9507645043 0.8941997243 0 -0.5737146276 -3.4402828292 0.0963395966 0 -2.6333302505 -0.6563143943 0.9457207767 0 -1.6249029151 -2.6026394617 2.2117252027 0 -1.1573436616 -4.0601591223 3.0453882873 0 0.3852458751 1.5481103878 -2.7500488435 0 2.1559470573 4.825751961 -0.757349697 0 -3.0627986984 -2.6012986711 -0.9429121584 0 -1.5681187326 -1.7975050677 -3.1012847659 0 0.4792017741 3.7150805099 -4.4350419487 0 -3.5693062155 -4.1500195807 2.4229597881 0 -4.0391279905 -5.4156163833 0.4242860917 0 -2.3080714078 -5.1951281446 -0.1765759897 Gaussian 16 16-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=Water) 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/water/CONF886/opt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 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 CONF886 water 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 2334.8821188916 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 -0.0602373119 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 4.534669 0.000000 2.253920 3.065808 0.000000 4.861050 5.052887 3.997198 0.000000 3.603580 3.133993 2.802640 2.290959 0.000000 5.825793 3.965574 4.422934 2.280645 2.375498 0.000000 8.042743 5.542128 6.517643 4.074258 4.557029 2.221990 0.000000 2.370635 3.895393 2.429801 2.757143 1.473558 3.720495 5.923164 0.000000 2.756736 4.773679 3.715759 3.792708 2.515932 4.732682 6.812772 1.536663 0.000000 4.197385 2.450693 3.486408 3.632006 1.484342 2.875243 4.727152 2.522612 2.998360 0.000000 1.331759 3.551788 1.215538 3.795332 2.463883 4.558568 6.763670 1.532829 2.597793 3.215527 0.000000 4.617097 3.953154 3.541752 1.228021 1.353002 1.431772 3.577785 2.416003 3.500611 2.507865 3.422490 0.000000 4.235311 5.685386 4.954700 3.677800 2.994894 4.666757 6.482338 2.542713 1.529527 3.459709 3.939513 3.554081 0.000000 3.932011 1.375135 3.104977 4.719352 2.489694 3.925911 5.708658 3.108916 3.643987 1.485302 3.084855 3.619943 4.531718 0.000000 1.464606 5.087851 2.733099 6.050031 4.846839 6.928613 9.109481 3.750930 4.203968 5.347781 2.404748 5.812958 5.692033 4.763466 0.000000 2.465572 4.794623 3.319229 6.980858 5.383399 7.446957 9.557633 4.534329 4.857881 5.486338 3.190066 6.505771 6.386805 4.544279 1.518485 0.000000 3.828120 2.236553 3.592926 5.827768 3.556106 5.260939 7.049597 3.723422 3.891053 2.604143 3.416779 4.817275 4.969465 1.360007 4.448780 3.875512 0.000000 2.966119 5.291749 4.329126 7.548027 5.751251 7.974084 10.083234 4.865053 4.712658 5.612911 3.863138 7.009877 6.174731 4.714187 2.537158 1.529175 3.731573 0.000000 6.263510 3.349494 4.536417 3.507189 3.074270 1.392628 2.263455 4.469754 5.562961 3.124624 4.955153 2.556960 5.728807 3.735708 7.180960 7.475720 5.086001 8.081477 0.000000 7.061594 5.242687 5.747981 2.852794 3.575374 1.373873 1.311089 4.841270 5.690688 4.013093 5.830041 2.466630 5.295690 5.179587 8.215866 8.792556 6.504020 9.279338 2.220827 0.000000 4.411737 2.238591 3.841881 6.718970 4.552678 6.010174 7.684517 4.737480 5.139412 3.716088 4.041427 5.705507 6.318252 2.243824 4.601968 3.698634 1.435559 3.803311 5.553549 7.297454 0.000000 4.773726 1.371699 3.525215 6.278343 4.311460 5.326640 6.853120 4.775853 5.528929 3.604519 4.076899 5.238207 6.626523 2.208169 4.974436 4.303835 2.235295 4.795477 4.646083 6.606666 1.357122 0.000000 7.611379 4.517516 5.876817 4.362894 4.307440 2.190410 1.389080 5.727625 6.740891 4.274726 6.302542 3.595641 6.703561 4.943091 8.538651 8.823746 6.272278 9.413526 1.362145 2.149578 6.704123 5.748250 0.000000 4.396166 5.727101 5.428105 8.747308 6.774701 8.884436 10.883579 6.092814 5.900267 6.358850 5.123248 8.074632 7.296081 5.254324 3.905599 2.570514 4.043315 1.503112 8.819301 10.197469 3.781167 4.940146 10.100947 0.000000 5.179674 5.779738 5.764276 9.357480 7.366167 9.292163 11.196953 6.844001 6.875745 6.888767 5.731444 8.619004 8.297967 5.603612 4.492770 2.989042 4.430421 2.538932 9.036203 10.633982 3.721970 4.740433 10.279534 1.333416 0.000000 2.799314 4.739702 2.827557 2.222233 2.064217 3.828355 5.967777 1.092289 2.134794 3.403232 2.075748 2.405405 2.755794 4.110198 4.093636 5.144609 4.794721 5.607037 4.762284 4.794544 5.735435 5.662751 5.940578 6.933474 7.690513 0.000000 2.918360 4.414748 3.908059 4.587778 2.847800 5.094156 7.122371 2.173635 1.092809 2.778082 2.865428 4.045857 2.176404 3.145804 4.236871 4.545072 3.104953 4.156935 5.722589 6.117133 4.426866 5.016986 6.910078 5.164827 6.152994 3.048946 0.000000 2.451750 5.540223 3.985973 4.402651 3.419627 5.647339 7.763562 2.129995 1.090397 4.018767 2.776501 4.323642 2.154594 4.473541 3.807331 4.629678 4.525242 4.439505 6.493708 6.602132 5.662268 6.145626 7.701706 5.750334 6.817181 2.415292 1.748875 0.000000 5.235628 2.690804 4.259815 3.799289 2.105115 2.399538 3.883815 3.424198 3.942472 1.086125 4.167021 2.600321 4.109450 2.128559 6.352514 6.460410 3.336679 6.625715 2.461978 3.367366 4.284569 3.953319 3.415535 7.278151 7.713820 4.149696 3.772131 4.998296 0.000000 4.352495 3.326078 4.185500 4.113703 2.100414 3.633664 5.373016 2.733560 2.601155 1.089757 3.630751 3.139905 2.862912 2.093486 5.599897 5.714552 2.747300 5.560066 4.063936 4.585152 4.086059 4.293484 5.096135 6.281003 6.968892 3.646287 2.187931 3.653478 1.745367 0.000000 4.535199 6.295890 5.185227 3.282710 3.324950 4.726752 6.484487 2.794619 2.173442 4.140386 4.213340 3.531771 1.093809 5.274018 5.969415 6.875030 5.829851 6.818234 5.936467 5.215727 7.112453 7.300357 6.854891 8.050342 9.044048 2.559835 3.083568 2.498111 4.713260 3.740297 0.000000 4.838105 5.330331 5.138876 3.477541 2.704424 3.991196 5.633244 2.829083 2.190157 2.926616 4.291666 3.135051 1.093316 4.207812 6.291860 6.861238 4.830022 6.686424 5.035516 4.513992 6.195666 6.390125 5.896816 7.692068 8.600616 3.158254 2.564730 3.079176 3.343397 2.305064 1.765730 0.000000 4.815568 6.466147 5.838950 4.745886 4.006293 5.668747 7.383032 3.488900 2.165713 4.241980 4.751407 4.623930 1.092757 5.214007 6.221086 6.831894 5.441817 6.389124 6.700069 6.227000 6.833700 7.309299 7.634966 7.436278 8.535009 3.743333 2.500198 2.493987 4.882366 3.443836 1.769865 1.765493 0.000000 2.019301 6.127996 3.708152 6.636393 5.602029 7.746901 9.952574 4.342522 4.546073 6.168582 3.205427 6.536015 5.968778 5.693324 1.089901 2.169124 5.306964 2.785418 8.115878 8.984501 5.541642 6.020147 9.469309 4.183905 4.910091 4.547549 4.646643 3.901864 7.206783 6.294352 6.171955 6.712298 6.371589 0.000000 2.087544 5.134139 2.466450 5.910052 4.971597 6.808181 8.930547 4.002523 4.779493 5.630768 2.557473 5.753051 6.205255 5.063696 1.089844 2.174281 4.962719 3.491654 6.996214 8.086263 4.963742 5.056934 8.326759 4.732735 5.095875 4.172467 4.950766 4.463452 6.550645 6.059650 6.358007 6.742866 6.862275 1.779392 0.000000 3.380860 5.599835 4.082587 7.873656 6.383501 8.361566 10.443597 5.535049 5.908510 6.518498 4.120375 7.445930 7.437456 5.512389 2.111831 1.095484 4.825587 2.167231 8.321670 9.715039 4.417476 4.950721 9.656766 2.817570 2.913129 6.058216 5.628370 5.606025 7.461663 6.791795 7.877228 7.937965 7.873864 2.484380 2.458647 0.000000 2.758458 3.850189 2.850177 6.669684 4.945294 6.833737 8.857442 4.376373 4.904619 4.910070 3.016054 6.055037 6.400921 3.802556 2.146630 1.092842 3.205258 2.168221 6.698579 8.202044 2.793657 3.256386 8.021118 2.854286 2.970582 5.084037 4.532989 4.914883 5.795886 5.282182 6.937957 6.709231 6.945293 3.063981 2.485017 1.759715 0.000000 3.827956 3.275564 4.181628 6.175987 3.922707 5.833638 7.660698 3.844570 3.579886 3.000001 3.705788 5.247625 4.623379 2.173879 4.536126 3.971292 1.078550 3.426999 5.849544 7.012784 2.260704 3.282495 7.019869 3.727884 4.383986 4.928082 2.604648 4.124788 3.818204 2.737904 5.576085 4.593709 4.896535 5.225139 5.245608 4.960402 3.565662 0.000000 2.640566 4.797286 4.065757 6.865262 4.974585 7.244799 9.340442 4.132473 3.798958 4.748172 3.406303 6.279354 5.209728 3.989249 2.794851 2.158624 3.019501 1.096942 7.434232 8.507227 3.473349 4.516211 8.746460 2.118563 3.228198 4.968969 3.129819 3.644528 5.775710 4.572398 5.936513 5.681551 5.391854 3.139706 3.791192 3.069391 2.506292 2.531378 0.000000 3.227264 6.279574 4.975427 7.984978 6.360423 8.660572 10.819651 5.287801 4.963909 6.362684 4.366964 7.581577 6.374896 5.623353 2.728802 2.159544 4.695072 1.098583 8.895508 9.930884 4.887340 5.864131 10.238922 2.121195 3.237347 5.900196 4.518141 4.459631 7.414606 6.216455 6.940916 7.031564 6.477392 2.524998 3.744525 2.536332 3.069488 4.263015 1.742977 0.000000 5.743645 2.414108 3.880270 3.921081 3.001909 2.166376 3.321761 4.280569 5.442156 2.902638 4.455539 2.888680 5.884609 3.083744 6.514880 6.672145 4.378223 7.338144 1.075782 3.245618 4.651706 3.644832 2.234055 8.000282 8.120004 4.717027 5.483610 6.324998 2.457236 3.954106 6.194258 5.300892 6.845704 7.509506 6.314254 7.470192 5.822851 5.256425 6.774114 8.210929 0.000000 7.295293 6.059168 6.230739 2.742434 3.913580 2.145498 2.137700 4.988270 5.679095 4.514152 6.149739 2.737843 5.041457 5.821106 8.532049 9.233435 7.090636 9.659405 3.248099 1.078046 8.008889 7.428589 3.203714 10.663059 11.206367 4.781970 6.229393 6.528827 3.994918 4.903432 4.795841 4.298562 5.919992 9.202866 8.440949 10.179938 8.746838 7.476007 8.848233 10.217540 4.224827 0.000000 4.882367 3.279104 4.585545 7.716224 5.553947 7.085236 8.752638 5.584467 5.862058 4.737311 4.757949 6.739764 7.105117 3.288824 4.818006 3.631969 2.257369 3.571020 6.614622 8.375343 1.078135 2.177876 7.747623 3.153514 2.854305 6.574956 5.080427 6.257044 5.329340 4.998797 7.926692 7.063531 7.525738 5.670177 5.246598 4.167971 2.824797 2.744875 3.466884 4.654629 5.689670 9.079142 0.000000 5.513680 2.082546 4.026216 6.868274 5.096297 5.815643 7.160766 5.605774 6.492776 4.504883 4.794897 5.865003 7.593936 3.203131 5.523937 4.821404 3.305910 5.494957 4.950093 7.057193 2.242663 1.077926 5.941991 5.545029 5.113093 6.400819 6.046475 7.079490 4.723792 5.283035 8.205733 7.342431 8.323496 6.588827 5.436489 5.283409 3.729928 4.337654 5.373969 6.562768 3.890005 7.951744 2.745674 0.000000 8.409729 4.901761 6.566295 5.407368 5.237316 3.245320 2.160396 6.656986 7.682727 5.051377 7.102400 4.623830 7.705788 5.514512 9.241568 9.411472 6.784993 10.029764 2.193118 3.173767 7.044116 5.993202 1.078373 10.606131 10.667707 6.922304 7.771296 8.649822 4.153285 5.888872 7.904656 6.881363 8.616289 10.216991 8.994648 10.192898 8.534710 7.599313 9.408526 10.912812 2.746596 4.191716 8.039738 6.029845 0.000000 5.036676 6.375032 6.254668 9.295146 7.274725 9.425183 11.398561 6.588664 6.154328 6.752962 5.809197 8.609688 7.439056 5.740887 4.725946 3.533388 4.452551 2.192437 9.416599 10.692656 4.378859 5.649309 10.671249 1.089091 2.085600 7.459241 5.326242 5.988583 7.661136 6.508399 8.258955 7.842857 7.424141 4.876778 5.643883 3.829006 3.858815 3.906950 2.493935 2.492600 8.652583 11.111137 3.739543 6.329009 11.192962 0.000000 6.227898 6.451268 6.761486 10.300108 8.238292 10.099182 11.923250 7.798076 7.765271 7.628109 6.745942 9.503901 9.136446 6.303499 5.576600 4.074346 5.072559 3.515566 9.769542 11.423949 4.283035 5.323102 10.963777 2.108545 1.085305 8.685383 6.966489 7.745349 8.389711 7.666355 9.937801 9.389669 9.315398 5.964412 6.172695 3.943648 4.002322 4.989901 4.115369 4.124575 8.839965 12.027504 3.277626 5.623724 11.287072 2.411880 0.000000 5.027862 5.444256 5.287850 9.084114 7.195943 9.001634 10.885468 6.720989 6.990799 6.830558 5.461999 8.368308 8.459224 5.497840 4.182008 2.686757 4.496878 2.834495 8.669241 10.365235 3.587471 4.343667 9.910996 2.123933 1.085125 7.506213 6.378014 6.956873 7.624275 7.075542 9.129574 8.739604 8.823953 4.722378 4.573236 2.420346 2.482329 4.686808 3.590501 3.604634 7.703764 10.985572 2.807995 4.543709 10.261347 3.072548 1.845591 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4076229 0.1424496 0.1223810 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 688 RedAO= T EigKep= 1.38D-06 NBF= 688 NBsUse= 688 1.00D-06 EigRej= -1.00D+00 NBFU= 688 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 706 706 706 706 706 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1165.28358128214 -1165.28358128220 -0.000000000059 -1165.28358128209 0.000000000109 -1165.28358128 3 1.160420157674e+03 -7.386008075988e+03 2.725467019243e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3773837488 LenY= 3773328406 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 4.9570 250.12 0.0043 0.000 92 93 0.70062 -1165.10141588 2 Singlet-A 5.2015 238.36 0.0888 0.000 91 93 0.68338 3 Singlet-A 5.3507 231.71 0.0634 0.000 92 94 0.62367 92 95 0.31250 4 Singlet-A 5.7428 215.90 0.0644 0.000 91 94 0.61521 92 94 0.15876 92 95 -0.27565 5 Singlet-A 5.7782 214.57 0.1751 0.000 89 93 0.24827 91 94 0.29001 92 94 -0.22289 92 95 0.51406 6 Singlet-A 5.8489 211.98 0.0404 0.000 83 93 0.21086 86 93 0.13343 86 94 -0.11848 87 93 0.51405 89 93 0.16525 89 94 0.11043 92 94 0.10708 92 95 -0.13618 7 Singlet-A 5.8645 211.41 0.0010 0.000 90 93 0.68261 90 94 0.10134 8 Singlet-A 5.8837 210.73 0.0057 0.000 87 93 0.16094 89 94 -0.10038 92 96 0.32374 92 97 0.48955 92 100 0.12799 9 Singlet-A 5.8909 210.47 0.0018 0.000 83 93 -0.11208 85 94 0.15750 85 95 0.12645 86 93 -0.14683 86 94 -0.22296 86 95 -0.17688 87 93 -0.16189 87 94 0.16094 87 95 0.11118 89 93 0.17004 89 94 0.25087 89 95 0.15758 92 96 0.18235 92 97 0.24627 10 Singlet-A 5.9670 207.78 0.0031 0.000 92 96 0.58464 92 97 -0.36216 PT68653.500S Sun Jan 16 17:44:47 2022 GINC-BELVIS18 PAULAPLA 16-Jan-2022 0 Electronic spectrum pefurazoate CONF886 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1165.2835813 RMSD=3.049e-10 PG=C01 [X(C18H23N3O4)] 0 0.8850472343 -1.8735478108 1.8360076369 0 -1.0657240559 -0.1792695498 -1.8905366858 0 1.2974380813 -1.3294702008 -0.3120302965 0 2.7184207664 2.3568505818 0.2957860518 0 0.6636230193 1.3457915324 0.2320699204 0 1.3039506075 2.96050716 -1.388320719 0 1.3896703693 4.7143739392 -2.7498799973 0 1.0316000017 0.4385498135 1.3333773196 0 0.2309721742 0.6867465117 2.6212934319 0 -0.7800356747 1.4617958084 -0.0929877247 0 1.0537982282 -1.0109858985 0.8354624075 0 1.6144570119 2.1968037075 -0.2177160514 0 0.3558562949 2.1322488652 3.1054221331 0 -1.3841500444 0.2071791274 -0.6098107828 0 0.9983207791 -3.3058612727 1.551899677 0 -0.3191100613 -3.8814874601 1.0632002602 0 -2.2305877855 -0.7005935714 -0.0538328802 0 -1.4593843713 -3.6765332991 2.061271289 0 0.7420407382 2.5510866079 -2.5949872091 0 1.6878545866 4.2693033721 -1.5532382152 0 -2.4543657496 -1.7168671298 -1.0427417815 0 -1.7234128895 -1.3591958603 -2.1288170429 0 0.807867122 3.639975588 -3.4107247471 0 -2.7744944819 -4.3054370144 1.694784502 0 -3.0483580246 -5.0064189672 0.594047719 0 2.0811656063 0.6419581037 1.5572803028 0 -0.8161981295 0.4091747259 2.4776976547 0 0.6279313752 0.0127382703 3.380965326 0 -0.9189070649 2.2756669454 -0.7986766474 0 -1.3155714583 1.7400136722 0.814407364 0 1.4012078791 2.3868578218 3.3024841016 0 -0.0274318217 2.847336745 2.3725644006 0 -0.2073373055 2.2708411006 4.0315559536 0 1.2888163874 -3.7331744935 2.5115350879 0 1.8005259316 -3.4570103347 0.8298332679 0 -0.1512681527 -4.9507645043 0.8941997243 0 -0.5737146276 -3.4402828292 0.0963395966 0 -2.6333302505 -0.6563143943 0.9457207767 0 -1.6249029151 -2.6026394617 2.2117252027 0 -1.1573436616 -4.0601591223 3.0453882873 0 0.3852458751 1.5481103878 -2.7500488435 0 2.1559470573 4.825751961 -0.757349697 0 -3.0627986984 -2.6012986711 -0.9429121584 0 -1.5681187326 -1.7975050677 -3.1012847659 0 0.4792017741 3.7150805099 -4.4350419487 0 -3.5693062155 -4.1500195807 2.4229597881 0 -4.0391279905 -5.4156163833 0.4242860917 0 -2.3080714078 -5.1951281446 -0.1765759897 Gaussian 16 16-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=Water) 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/water/CONF886/opt #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 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=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point pefurazoate CONF886 water 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 2334.8821188916 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 -0.0602373119 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 4.534669 0.000000 2.253920 3.065808 0.000000 4.861050 5.052887 3.997198 0.000000 3.603580 3.133993 2.802640 2.290959 0.000000 5.825793 3.965574 4.422934 2.280645 2.375498 0.000000 8.042743 5.542128 6.517643 4.074258 4.557029 2.221990 0.000000 2.370635 3.895393 2.429801 2.757143 1.473558 3.720495 5.923164 0.000000 2.756736 4.773679 3.715759 3.792708 2.515932 4.732682 6.812772 1.536663 0.000000 4.197385 2.450693 3.486408 3.632006 1.484342 2.875243 4.727152 2.522612 2.998360 0.000000 1.331759 3.551788 1.215538 3.795332 2.463883 4.558568 6.763670 1.532829 2.597793 3.215527 0.000000 4.617097 3.953154 3.541752 1.228021 1.353002 1.431772 3.577785 2.416003 3.500611 2.507865 3.422490 0.000000 4.235311 5.685386 4.954700 3.677800 2.994894 4.666757 6.482338 2.542713 1.529527 3.459709 3.939513 3.554081 0.000000 3.932011 1.375135 3.104977 4.719352 2.489694 3.925911 5.708658 3.108916 3.643987 1.485302 3.084855 3.619943 4.531718 0.000000 1.464606 5.087851 2.733099 6.050031 4.846839 6.928613 9.109481 3.750930 4.203968 5.347781 2.404748 5.812958 5.692033 4.763466 0.000000 2.465572 4.794623 3.319229 6.980858 5.383399 7.446957 9.557633 4.534329 4.857881 5.486338 3.190066 6.505771 6.386805 4.544279 1.518485 0.000000 3.828120 2.236553 3.592926 5.827768 3.556106 5.260939 7.049597 3.723422 3.891053 2.604143 3.416779 4.817275 4.969465 1.360007 4.448780 3.875512 0.000000 2.966119 5.291749 4.329126 7.548027 5.751251 7.974084 10.083234 4.865053 4.712658 5.612911 3.863138 7.009877 6.174731 4.714187 2.537158 1.529175 3.731573 0.000000 6.263510 3.349494 4.536417 3.507189 3.074270 1.392628 2.263455 4.469754 5.562961 3.124624 4.955153 2.556960 5.728807 3.735708 7.180960 7.475720 5.086001 8.081477 0.000000 7.061594 5.242687 5.747981 2.852794 3.575374 1.373873 1.311089 4.841270 5.690688 4.013093 5.830041 2.466630 5.295690 5.179587 8.215866 8.792556 6.504020 9.279338 2.220827 0.000000 4.411737 2.238591 3.841881 6.718970 4.552678 6.010174 7.684517 4.737480 5.139412 3.716088 4.041427 5.705507 6.318252 2.243824 4.601968 3.698634 1.435559 3.803311 5.553549 7.297454 0.000000 4.773726 1.371699 3.525215 6.278343 4.311460 5.326640 6.853120 4.775853 5.528929 3.604519 4.076899 5.238207 6.626523 2.208169 4.974436 4.303835 2.235295 4.795477 4.646083 6.606666 1.357122 0.000000 7.611379 4.517516 5.876817 4.362894 4.307440 2.190410 1.389080 5.727625 6.740891 4.274726 6.302542 3.595641 6.703561 4.943091 8.538651 8.823746 6.272278 9.413526 1.362145 2.149578 6.704123 5.748250 0.000000 4.396166 5.727101 5.428105 8.747308 6.774701 8.884436 10.883579 6.092814 5.900267 6.358850 5.123248 8.074632 7.296081 5.254324 3.905599 2.570514 4.043315 1.503112 8.819301 10.197469 3.781167 4.940146 10.100947 0.000000 5.179674 5.779738 5.764276 9.357480 7.366167 9.292163 11.196953 6.844001 6.875745 6.888767 5.731444 8.619004 8.297967 5.603612 4.492770 2.989042 4.430421 2.538932 9.036203 10.633982 3.721970 4.740433 10.279534 1.333416 0.000000 2.799314 4.739702 2.827557 2.222233 2.064217 3.828355 5.967777 1.092289 2.134794 3.403232 2.075748 2.405405 2.755794 4.110198 4.093636 5.144609 4.794721 5.607037 4.762284 4.794544 5.735435 5.662751 5.940578 6.933474 7.690513 0.000000 2.918360 4.414748 3.908059 4.587778 2.847800 5.094156 7.122371 2.173635 1.092809 2.778082 2.865428 4.045857 2.176404 3.145804 4.236871 4.545072 3.104953 4.156935 5.722589 6.117133 4.426866 5.016986 6.910078 5.164827 6.152994 3.048946 0.000000 2.451750 5.540223 3.985973 4.402651 3.419627 5.647339 7.763562 2.129995 1.090397 4.018767 2.776501 4.323642 2.154594 4.473541 3.807331 4.629678 4.525242 4.439505 6.493708 6.602132 5.662268 6.145626 7.701706 5.750334 6.817181 2.415292 1.748875 0.000000 5.235628 2.690804 4.259815 3.799289 2.105115 2.399538 3.883815 3.424198 3.942472 1.086125 4.167021 2.600321 4.109450 2.128559 6.352514 6.460410 3.336679 6.625715 2.461978 3.367366 4.284569 3.953319 3.415535 7.278151 7.713820 4.149696 3.772131 4.998296 0.000000 4.352495 3.326078 4.185500 4.113703 2.100414 3.633664 5.373016 2.733560 2.601155 1.089757 3.630751 3.139905 2.862912 2.093486 5.599897 5.714552 2.747300 5.560066 4.063936 4.585152 4.086059 4.293484 5.096135 6.281003 6.968892 3.646287 2.187931 3.653478 1.745367 0.000000 4.535199 6.295890 5.185227 3.282710 3.324950 4.726752 6.484487 2.794619 2.173442 4.140386 4.213340 3.531771 1.093809 5.274018 5.969415 6.875030 5.829851 6.818234 5.936467 5.215727 7.112453 7.300357 6.854891 8.050342 9.044048 2.559835 3.083568 2.498111 4.713260 3.740297 0.000000 4.838105 5.330331 5.138876 3.477541 2.704424 3.991196 5.633244 2.829083 2.190157 2.926616 4.291666 3.135051 1.093316 4.207812 6.291860 6.861238 4.830022 6.686424 5.035516 4.513992 6.195666 6.390125 5.896816 7.692068 8.600616 3.158254 2.564730 3.079176 3.343397 2.305064 1.765730 0.000000 4.815568 6.466147 5.838950 4.745886 4.006293 5.668747 7.383032 3.488900 2.165713 4.241980 4.751407 4.623930 1.092757 5.214007 6.221086 6.831894 5.441817 6.389124 6.700069 6.227000 6.833700 7.309299 7.634966 7.436278 8.535009 3.743333 2.500198 2.493987 4.882366 3.443836 1.769865 1.765493 0.000000 2.019301 6.127996 3.708152 6.636393 5.602029 7.746901 9.952574 4.342522 4.546073 6.168582 3.205427 6.536015 5.968778 5.693324 1.089901 2.169124 5.306964 2.785418 8.115878 8.984501 5.541642 6.020147 9.469309 4.183905 4.910091 4.547549 4.646643 3.901864 7.206783 6.294352 6.171955 6.712298 6.371589 0.000000 2.087544 5.134139 2.466450 5.910052 4.971597 6.808181 8.930547 4.002523 4.779493 5.630768 2.557473 5.753051 6.205255 5.063696 1.089844 2.174281 4.962719 3.491654 6.996214 8.086263 4.963742 5.056934 8.326759 4.732735 5.095875 4.172467 4.950766 4.463452 6.550645 6.059650 6.358007 6.742866 6.862275 1.779392 0.000000 3.380860 5.599835 4.082587 7.873656 6.383501 8.361566 10.443597 5.535049 5.908510 6.518498 4.120375 7.445930 7.437456 5.512389 2.111831 1.095484 4.825587 2.167231 8.321670 9.715039 4.417476 4.950721 9.656766 2.817570 2.913129 6.058216 5.628370 5.606025 7.461663 6.791795 7.877228 7.937965 7.873864 2.484380 2.458647 0.000000 2.758458 3.850189 2.850177 6.669684 4.945294 6.833737 8.857442 4.376373 4.904619 4.910070 3.016054 6.055037 6.400921 3.802556 2.146630 1.092842 3.205258 2.168221 6.698579 8.202044 2.793657 3.256386 8.021118 2.854286 2.970582 5.084037 4.532989 4.914883 5.795886 5.282182 6.937957 6.709231 6.945293 3.063981 2.485017 1.759715 0.000000 3.827956 3.275564 4.181628 6.175987 3.922707 5.833638 7.660698 3.844570 3.579886 3.000001 3.705788 5.247625 4.623379 2.173879 4.536126 3.971292 1.078550 3.426999 5.849544 7.012784 2.260704 3.282495 7.019869 3.727884 4.383986 4.928082 2.604648 4.124788 3.818204 2.737904 5.576085 4.593709 4.896535 5.225139 5.245608 4.960402 3.565662 0.000000 2.640566 4.797286 4.065757 6.865262 4.974585 7.244799 9.340442 4.132473 3.798958 4.748172 3.406303 6.279354 5.209728 3.989249 2.794851 2.158624 3.019501 1.096942 7.434232 8.507227 3.473349 4.516211 8.746460 2.118563 3.228198 4.968969 3.129819 3.644528 5.775710 4.572398 5.936513 5.681551 5.391854 3.139706 3.791192 3.069391 2.506292 2.531378 0.000000 3.227264 6.279574 4.975427 7.984978 6.360423 8.660572 10.819651 5.287801 4.963909 6.362684 4.366964 7.581577 6.374896 5.623353 2.728802 2.159544 4.695072 1.098583 8.895508 9.930884 4.887340 5.864131 10.238922 2.121195 3.237347 5.900196 4.518141 4.459631 7.414606 6.216455 6.940916 7.031564 6.477392 2.524998 3.744525 2.536332 3.069488 4.263015 1.742977 0.000000 5.743645 2.414108 3.880270 3.921081 3.001909 2.166376 3.321761 4.280569 5.442156 2.902638 4.455539 2.888680 5.884609 3.083744 6.514880 6.672145 4.378223 7.338144 1.075782 3.245618 4.651706 3.644832 2.234055 8.000282 8.120004 4.717027 5.483610 6.324998 2.457236 3.954106 6.194258 5.300892 6.845704 7.509506 6.314254 7.470192 5.822851 5.256425 6.774114 8.210929 0.000000 7.295293 6.059168 6.230739 2.742434 3.913580 2.145498 2.137700 4.988270 5.679095 4.514152 6.149739 2.737843 5.041457 5.821106 8.532049 9.233435 7.090636 9.659405 3.248099 1.078046 8.008889 7.428589 3.203714 10.663059 11.206367 4.781970 6.229393 6.528827 3.994918 4.903432 4.795841 4.298562 5.919992 9.202866 8.440949 10.179938 8.746838 7.476007 8.848233 10.217540 4.224827 0.000000 4.882367 3.279104 4.585545 7.716224 5.553947 7.085236 8.752638 5.584467 5.862058 4.737311 4.757949 6.739764 7.105117 3.288824 4.818006 3.631969 2.257369 3.571020 6.614622 8.375343 1.078135 2.177876 7.747623 3.153514 2.854305 6.574956 5.080427 6.257044 5.329340 4.998797 7.926692 7.063531 7.525738 5.670177 5.246598 4.167971 2.824797 2.744875 3.466884 4.654629 5.689670 9.079142 0.000000 5.513680 2.082546 4.026216 6.868274 5.096297 5.815643 7.160766 5.605774 6.492776 4.504883 4.794897 5.865003 7.593936 3.203131 5.523937 4.821404 3.305910 5.494957 4.950093 7.057193 2.242663 1.077926 5.941991 5.545029 5.113093 6.400819 6.046475 7.079490 4.723792 5.283035 8.205733 7.342431 8.323496 6.588827 5.436489 5.283409 3.729928 4.337654 5.373969 6.562768 3.890005 7.951744 2.745674 0.000000 8.409729 4.901761 6.566295 5.407368 5.237316 3.245320 2.160396 6.656986 7.682727 5.051377 7.102400 4.623830 7.705788 5.514512 9.241568 9.411472 6.784993 10.029764 2.193118 3.173767 7.044116 5.993202 1.078373 10.606131 10.667707 6.922304 7.771296 8.649822 4.153285 5.888872 7.904656 6.881363 8.616289 10.216991 8.994648 10.192898 8.534710 7.599313 9.408526 10.912812 2.746596 4.191716 8.039738 6.029845 0.000000 5.036676 6.375032 6.254668 9.295146 7.274725 9.425183 11.398561 6.588664 6.154328 6.752962 5.809197 8.609688 7.439056 5.740887 4.725946 3.533388 4.452551 2.192437 9.416599 10.692656 4.378859 5.649309 10.671249 1.089091 2.085600 7.459241 5.326242 5.988583 7.661136 6.508399 8.258955 7.842857 7.424141 4.876778 5.643883 3.829006 3.858815 3.906950 2.493935 2.492600 8.652583 11.111137 3.739543 6.329009 11.192962 0.000000 6.227898 6.451268 6.761486 10.300108 8.238292 10.099182 11.923250 7.798076 7.765271 7.628109 6.745942 9.503901 9.136446 6.303499 5.576600 4.074346 5.072559 3.515566 9.769542 11.423949 4.283035 5.323102 10.963777 2.108545 1.085305 8.685383 6.966489 7.745349 8.389711 7.666355 9.937801 9.389669 9.315398 5.964412 6.172695 3.943648 4.002322 4.989901 4.115369 4.124575 8.839965 12.027504 3.277626 5.623724 11.287072 2.411880 0.000000 5.027862 5.444256 5.287850 9.084114 7.195943 9.001634 10.885468 6.720989 6.990799 6.830558 5.461999 8.368308 8.459224 5.497840 4.182008 2.686757 4.496878 2.834495 8.669241 10.365235 3.587471 4.343667 9.910996 2.123933 1.085125 7.506213 6.378014 6.956873 7.624275 7.075542 9.129574 8.739604 8.823953 4.722378 4.573236 2.420346 2.482329 4.686808 3.590501 3.604634 7.703764 10.985572 2.807995 4.543709 10.261347 3.072548 1.845591 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4076229 0.1424496 0.1223810 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 1182 RedAO= T EigKep= 1.40D-06 NBF= 1182 NBsUse= 1180 1.00D-06 EigRej= 1.00D-06 NBFU= 1180 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= 1303 1303 1303 1303 1303 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1165.28992975326 -1165.36212236906 -0.072192615795 -1165.36216954889 -0.000047179833 -1165.36244159369 -0.000272044797 -1165.36247650753 -0.000034913838 -1165.36248161660 -0.000005109077 -1165.36248189492 -0.000000278320 -1165.36248192812 -0.000000033192 -1165.36248193045 -0.000000002331 -1165.36248193062 -0.000000000174 -1165.36248193072 -0.000000000094 -1165.36248193 11 1.160073121693e+03 -7.386111313722e+03 2.725838392309e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3771291568 LenY= 3769516012 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. PT52759.200S Sun Jan 16 18:39:54 2022 GINC-BELVIS18 PAULAPLA 16-Jan-2022 0 Single Point pefurazoate CONF886 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1165.3624819 RMSD=3.271e-09 Dipole=-2.5985007,-2.4612869,2.4064572 Quadrupole=-3.4201979,-6.5889835,10.0091814,-11.3715257,5.0973778,10.3464356 PG=C01 [X(C18H23N3O4)] 0 0.8850472343 -1.8735478108 1.8360076369 0 -1.0657240559 -0.1792695498 -1.8905366858 0 1.2974380813 -1.3294702008 -0.3120302965 0 2.7184207664 2.3568505818 0.2957860518 0 0.6636230193 1.3457915324 0.2320699204 0 1.3039506075 2.96050716 -1.388320719 0 1.3896703693 4.7143739392 -2.7498799973 0 1.0316000017 0.4385498135 1.3333773196 0 0.2309721742 0.6867465117 2.6212934319 0 -0.7800356747 1.4617958084 -0.0929877247 0 1.0537982282 -1.0109858985 0.8354624075 0 1.6144570119 2.1968037075 -0.2177160514 0 0.3558562949 2.1322488652 3.1054221331 0 -1.3841500444 0.2071791274 -0.6098107828 0 0.9983207791 -3.3058612727 1.551899677 0 -0.3191100613 -3.8814874601 1.0632002602 0 -2.2305877855 -0.7005935714 -0.0538328802 0 -1.4593843713 -3.6765332991 2.061271289 0 0.7420407382 2.5510866079 -2.5949872091 0 1.6878545866 4.2693033721 -1.5532382152 0 -2.4543657496 -1.7168671298 -1.0427417815 0 -1.7234128895 -1.3591958603 -2.1288170429 0 0.807867122 3.639975588 -3.4107247471 0 -2.7744944819 -4.3054370144 1.694784502 0 -3.0483580246 -5.0064189672 0.594047719 0 2.0811656063 0.6419581037 1.5572803028 0 -0.8161981295 0.4091747259 2.4776976547 0 0.6279313752 0.0127382703 3.380965326 0 -0.9189070649 2.2756669454 -0.7986766474 0 -1.3155714583 1.7400136722 0.814407364 0 1.4012078791 2.3868578218 3.3024841016 0 -0.0274318217 2.847336745 2.3725644006 0 -0.2073373055 2.2708411006 4.0315559536 0 1.2888163874 -3.7331744935 2.5115350879 0 1.8005259316 -3.4570103347 0.8298332679 0 -0.1512681527 -4.9507645043 0.8941997243 0 -0.5737146276 -3.4402828292 0.0963395966 0 -2.6333302505 -0.6563143943 0.9457207767 0 -1.6249029151 -2.6026394617 2.2117252027 0 -1.1573436616 -4.0601591223 3.0453882873 0 0.3852458751 1.5481103878 -2.7500488435 0 2.1559470573 4.825751961 -0.757349697 0 -3.0627986984 -2.6012986711 -0.9429121584 0 -1.5681187326 -1.7975050677 -3.1012847659 0 0.4792017741 3.7150805099 -4.4350419487 0 -3.5693062155 -4.1500195807 2.4229597881 0 -4.0391279905 -5.4156163833 0.4242860917 0 -2.3080714078 -5.1951281446 -0.1765759897