Gaussian 16 GINC-DEPAZ14 PAULAPLA Optimization pefurazoate CONF886 octanol EM64L-G16RevC.01 12-Jan-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 48 48 92 92 688 (5D, 7F) 6-311+G(d,p) 138 138 C1[X(C18H23N3O4)] C1[X(C18H23N3O4)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 322.2102999999998 0 1 AuxInfo=1/0/N:25,13,24,9,18,16,21,17,23,19,15,22,10,20,14,8,11,12,7,6,5,3,4,2,1/CRV:1.3,3.3,7.3,8.3,9.3,10.3,12.3,14.3,15.3,17.3,18.3,19.2,22.1,23.1/rA:48OOO1O1NNN2CCCC3C3CC3CCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s8;s5;s1s3s8;s4s5s6;s9;s2s10;s1;s15;s14;s16;s6;s6s7;s17;s2s21;s7s19;s18;s24;s8;s9;s9;s10;s10;s13;s13;s13;s15;s15;s16;s16;s17;s18;s18;s19;s20;s21;s22;s23;s24;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-3048824/Gau-25462.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-3048824/" chk=/home/paulapla/almacen/ADAMA/censo_results/pefurazoate/octanol/CONF886/opt- #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=25,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=25,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=25/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization pefurazoate CONF886 octanol 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 2 2 3 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 13 13 13 14 15 15 15 16 16 16 17 17 18 18 18 19 19 20 21 21 22 23 24 24 25 25 11 15 14 22 11 12 8 10 12 12 19 20 20 23 9 11 26 13 27 28 14 29 30 31 32 33 17 16 34 35 18 36 37 21 38 24 39 40 23 41 42 22 43 44 45 25 46 47 48 1.321 1.4374 1.3489 1.3474 1.2029 1.2123 1.4561 1.4617 1.3491 1.418 1.3788 1.3639 1.2976 1.3709 1.5292 1.5257 1.0938 1.5207 1.092 1.0895 1.4847 1.0882 1.0911 1.0911 1.091 1.0902 1.356 1.5147 1.0903 1.0909 1.5208 1.0941 1.0927 1.4271 1.0786 1.4956 1.0951 1.0967 1.3575 1.0755 1.0787 1.352 1.0776 1.0783 1.0787 1.3283 1.0866 1.0829 1.0833 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 11 14 8 8 10 12 12 19 20 5 5 5 9 9 11 8 8 8 13 13 27 5 5 5 14 14 29 1 1 3 4 4 5 9 9 9 31 31 32 2 2 10 1 1 1 16 16 34 15 15 15 18 18 36 14 14 21 16 16 16 24 24 39 6 6 23 6 6 7 17 17 22 2 2 21 7 7 19 18 18 25 24 24 47 1 2 5 5 5 6 6 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 15 22 10 12 12 19 20 20 23 9 11 26 11 26 26 13 27 28 27 28 28 14 29 30 29 30 30 3 8 8 5 6 6 31 32 33 32 33 33 10 17 17 16 34 35 34 35 35 18 36 37 36 37 37 21 38 38 24 39 40 39 40 40 23 41 41 7 42 42 22 43 43 21 44 44 19 45 45 25 46 46 47 48 48 118.9316 107.7945 117.0325 117.5589 124.9835 129.3509 123.2907 106.7877 105.7697 113.6755 109.1876 106.8637 115.8478 106.2932 104.0944 112.3868 111.6302 107.5539 110.5952 108.5623 105.8007 114.2376 109.7111 108.8329 111.1484 107.272 105.189 124.7519 111.6441 123.3731 124.8405 118.3164 116.8395 111.261 113.1365 110.1465 107.4132 107.5611 107.0711 118.6991 109.6698 131.6306 112.2085 104.5214 110.2151 110.7348 111.0638 107.8227 113.1444 106.3487 109.9902 109.9181 110.5971 106.551 106.4086 126.3491 127.2412 115.5799 110.1966 109.6443 107.8766 108.1128 104.8669 105.1846 123.1218 131.6428 111.6191 122.0455 126.319 105.8111 127.4712 126.713 110.3098 116.6728 133.0147 110.6157 121.9199 127.4624 126.969 114.7006 118.3303 120.8767 122.9805 116.1428 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 -0.7809 -175.4041 -85.4084 154.54 38.9261 179.4901 -0.7276 0.8222 -179.6917 -48.2943 82.7492 -165.2315 124.6012 -104.3553 7.664 -62.6409 171.797 57.1991 125.0499 -0.5122 -115.1101 -10.1301 170.5714 162.1423 -17.1562 129.6631 -50.9909 -40.4904 138.8557 -172.3131 5.3691 -0.9001 176.7821 173.6139 -7.7736 1.5533 -179.8342 -1.5069 179.9528 0.9062 -178.6023 -56.3993 68.5316 -175.8316 175.9265 -59.1426 56.4941 60.8697 -174.1994 -58.5626 -161.317 23.9728 -31.4486 153.8412 84.8503 -89.8599 -57.6814 63.3468 -176.8648 176.8215 -62.1503 57.638 61.1612 -177.8106 -58.0222 -72.7337 107.5404 52.0689 -127.657 166.5548 -13.1711 0.3638 -179.2655 -179.8916 0.4791 -58.9886 -179.7522 65.2479 57.3801 -63.3836 -178.3834 177.1491 56.3855 -58.6144 -176.1103 61.2936 -53.6414 -57.3932 -179.9893 65.0757 59.985 -62.6111 -177.546 0.1332 179.3772 179.7581 -0.9978 -1.357 178.7989 122.4622 -57.382 -124.6363 55.5195 0.0213 179.4957 -177.381 2.0934 -0.5865 -179.9583 -179.838 0.7901 -179.9327 0.0146 -0.0935 179.8538 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2351.7366490763 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= 1.39D-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) 0.00201 0.00382 0.00489 0.00519 0.00571 0.00613 0.00686 0.00948 0.01379 0.01564 0.01725 0.01793 0.01882 0.01951 0.02078 0.02142 0.02288 0.02298 0.02417 0.02439 0.02465 0.02488 0.02586 0.02632 0.02716 0.02922 0.03031 0.03071 0.03300 0.03760 0.03877 0.03929 0.04372 0.04584 0.04911 0.04952 0.05052 0.05311 0.05357 0.05416 0.05501 0.05673 0.06102 0.06775 0.07504 0.08088 0.08447 0.08504 0.10031 0.10269 0.11768 0.12245 0.12327 0.13281 0.14115 0.14560 0.15236 0.15736 0.15979 0.15997 0.16000 0.16000 0.16001 0.16003 0.16010 0.16031 0.16046 0.16138 0.19528 0.20208 0.21674 0.21934 0.21994 0.22127 0.22193 0.22445 0.23162 0.23423 0.24002 0.24212 0.24595 0.24815 0.25660 0.26359 0.26787 0.28713 0.29059 0.30072 0.30240 0.30931 0.32212 0.32703 0.33087 0.33506 0.34075 0.34269 0.34345 0.34378 0.34527 0.34578 0.34690 0.34708 0.34763 0.34787 0.34884 0.34924 0.35113 0.35181 0.35295 0.35636 0.35714 0.35803 0.36155 0.36168 0.36202 0.36243 0.36318 0.36474 0.37478 0.39484 0.40074 0.41579 0.44438 0.46701 0.46746 0.47537 0.49211 0.50996 0.53225 0.54687 0.55348 0.58618 0.59896 0.59993 0.64492 0.79717 0.98766 1.01245 -4.18706480e-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 2.52149 2.76456 2.58951 2.58353 2.29051 2.31323 2.78215 2.80088 2.56235 2.70683 2.63028 2.59807 2.47497 2.62024 2.90246 2.90096 2.06497 2.89030 2.06530 2.06138 2.81021 2.05391 2.06093 2.06759 2.06658 2.06611 2.57206 2.87055 2.06109 2.06056 2.88974 2.07116 2.06550 2.71188 2.03839 2.84123 2.07367 2.07683 2.57685 2.03363 2.03829 2.56540 2.03772 2.03746 2.03939 2.51913 2.05890 2.05158 2.05098 2.06284 1.87170 2.04845 2.04964 2.17262 2.25272 2.15652 1.86436 1.84499 1.98447 1.91328 1.85045 2.02214 1.87278 1.80288 1.95773 1.92828 1.86972 1.93613 1.91234 1.85557 1.99186 1.90056 1.89169 1.93342 1.88018 1.86113 2.17278 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2.06139 2.81022 2.05392 2.06093 2.06759 2.06658 2.06612 2.57208 2.87055 2.06109 2.06057 2.88973 2.07116 2.06550 2.71191 2.03839 2.84124 2.07367 2.07684 2.57686 2.03364 2.03830 2.56541 2.03772 2.03746 2.03939 2.51913 2.05891 2.05158 2.05098 2.06283 1.87170 2.04838 2.04967 2.17263 2.25286 2.15642 1.86434 1.84500 1.98446 1.91332 1.85046 2.02216 1.87271 1.80288 1.95774 1.92831 1.86971 1.93613 1.91231 1.85555 1.99182 1.90060 1.89171 1.93341 1.88022 1.86108 2.17278 1.94780 2.15861 2.18205 2.06457 2.03656 1.93577 1.95821 1.92572 1.87775 1.88478 1.87887 2.05720 1.91369 2.31229 1.95114 1.80735 1.89704 1.94580 1.94834 1.90848 1.96985 1.86137 1.90919 1.92161 1.92952 1.86842 1.86201 2.19693 2.22421 2.02419 1.91045 1.91066 1.88840 1.88739 1.83303 1.83792 2.12923 2.31577 1.94655 2.12137 2.21518 1.85301 2.22214 2.20782 1.92430 2.02427 2.33461 1.93062 2.12344 2.22907 2.21685 1.99967 2.06665 2.11135 2.14041 2.03142 0.02940 -3.01906 -1.50505 2.68126 0.65338 3.12805 -0.00920 0.01215 -3.13210 -0.87245 1.42222 -2.92568 2.10758 -1.88093 0.05435 -1.10006 3.01301 0.99485 2.21560 0.04549 -1.97267 -0.18772 2.95134 2.77968 -0.36444 2.29253 -0.84671 -0.68068 2.46327 -3.01013 0.10939 -0.01497 3.10456 3.03068 -0.12406 0.02541 -3.12933 -0.02443 3.13118 0.01448 -3.11738 -1.00411 1.16597 -3.10313 3.03900 -1.07411 0.93997 1.03621 -3.07690 -1.06282 -2.73891 0.49493 -0.46434 2.76950 1.57783 -1.47152 -1.02645 1.07404 -3.11418 3.09101 -1.09169 1.00327 1.04766 -3.13504 -1.04008 -1.28953 1.84651 0.86292 -2.28422 2.89231 -0.25483 0.00302 3.13734 -3.13336 0.00096 -1.03064 3.14029 1.12531 0.98312 -1.12913 3.13907 3.12331 1.01106 -1.00393 -3.06216 1.07908 -0.92138 -0.98452 -3.12648 1.15625 1.07637 -1.06558 -3.06604 0.00432 3.12463 -3.12985 -0.00955 -0.02219 3.12478 2.13131 -1.00490 -2.17516 0.97180 0.00069 3.13181 -3.11544 0.01569 -0.01017 3.13472 -3.13070 0.01419 -3.13834 -0.00045 -0.00230 3.13558 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000027 0.000005 0.001429 0.000294 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.058488e-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 1.3343 1.4629 1.3703 1.3671 1.2121 1.2241 1.4722 1.4822 1.3559 1.4324 1.3919 1.3748 1.3097 1.3866 1.5359 1.5351 1.0927 1.5295 1.0929 1.0908 1.4871 1.0869 1.0906 1.0941 1.0936 1.0933 1.3611 1.519 1.0907 1.0904 1.5292 1.096 1.093 1.4351 1.0787 1.5035 1.0973 1.099 1.3636 1.0762 1.0786 1.3575 1.0783 1.0782 1.0792 1.3331 1.0895 1.0856 1.0853 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 11 14 8 8 10 12 12 19 20 5 5 5 9 9 11 8 8 8 13 13 27 5 5 5 14 14 29 1 1 3 4 4 5 9 9 9 31 31 32 2 2 10 1 1 1 16 16 34 15 15 15 18 18 36 14 14 21 16 16 16 24 24 39 6 6 23 6 6 7 17 17 22 2 2 21 7 7 19 18 18 25 24 24 47 1 2 5 5 5 6 6 6 7 8 8 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108.1407 105.0253 105.3042 121.993 132.6873 111.528 121.5459 126.9212 106.1693 127.3202 126.4982 110.2544 115.9832 133.7622 110.6171 121.6635 127.7167 127.0146 114.573 118.4117 120.9716 122.6356 116.3925 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 15 15 11 11 11 22 22 14 14 10 10 10 12 12 12 8 8 8 12 12 12 8 8 10 10 19 19 20 20 12 12 20 20 12 12 19 19 23 23 20 20 5 5 5 11 11 11 26 26 26 5 5 9 9 26 26 8 8 8 27 27 27 28 28 28 5 5 29 29 30 30 2 2 10 10 1 1 1 34 34 34 35 35 35 15 15 15 36 36 36 37 37 37 14 14 38 38 16 16 39 39 40 40 6 6 41 41 17 17 43 43 18 18 46 1 1 1 1 1 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 19 19 19 19 21 21 21 21 24 24 24 11 11 15 15 15 14 14 22 22 8 8 8 8 8 8 10 10 10 10 10 10 12 12 12 12 12 12 12 12 19 19 19 19 20 20 20 20 20 20 23 23 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 17 17 17 17 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 21 21 21 21 24 24 24 24 24 24 23 23 23 23 22 22 22 22 25 25 25 3 8 16 34 35 10 17 21 44 9 11 26 9 11 26 14 29 30 14 29 30 4 6 4 6 4 5 4 5 23 41 23 41 7 42 7 42 6 42 19 45 13 27 28 13 27 28 13 27 28 1 3 1 3 1 3 31 32 33 31 32 33 31 32 33 2 17 2 17 2 17 21 38 21 38 18 36 37 18 36 37 18 36 37 24 39 40 24 39 40 24 39 40 22 43 22 43 25 46 25 46 25 46 7 45 7 45 2 44 2 44 47 48 47 1.6973 -172.9685 -86.2478 153.6102 37.4176 179.2332 -0.5227 0.6914 -179.4611 -49.9868 81.4848 -167.633 120.7677 -107.7607 3.1215 -63.0261 172.635 57.0014 126.9354 2.5966 -113.0371 -10.7629 169.1023 159.2693 -20.8656 131.3281 -48.5465 -39.0163 141.1091 -172.4604 6.2803 -0.8565 177.8843 173.6363 -7.114 1.4548 -179.2955 -1.3987 179.4011 0.8295 -178.6123 -57.5486 66.7854 -177.8157 174.1079 -61.558 53.8409 59.355 -176.311 -60.9121 -156.9213 28.3617 -26.6004 158.6826 90.4112 -84.3058 -58.8101 61.5377 -178.4294 177.1061 -62.5461 57.4868 60.0282 -179.6239 -59.5911 -73.893 105.7954 49.4327 -130.8789 165.7103 -14.6014 0.1702 179.7558 -179.5373 0.0483 -59.053 179.9233 64.4721 56.3265 -64.6972 179.8516 178.9547 57.931 -57.5202 -175.4414 61.8352 -52.7823 -56.4013 -179.1247 66.2578 61.6813 -61.042 -175.6595 0.2479 179.029 -179.3292 -0.5481 -1.2964 179.0128 122.0878 -57.603 -124.654 55.6552 0.0392 179.4386 -178.5078 0.8916 -0.5802 179.6097 -179.3744 0.8155 -179.8111 -0.0225 -0.1308 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0600644877 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 322.2102999999998 AuxInfo=1/0/N:25,13,24,9,18,16,21,17,23,19,15,22,10,20,14,8,11,12,7,6,5,3,4,2,1/CRV:1.3,3.3,7.3,8.3,9.3,10.3,12.3,14.3,15.3,17.3,18.3,19.2,22.1,23.1/rA:48OOO1O1NNN2CCCC3C3CC3CCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s8;s5;s1s3s8;s4s5s6;s9;s2s10;s1;s15;s14;s16;s6;s6s7;s17;s2s21;s7s19;s18;s24;s8;s9;s9;s10;s10;s13;s13;s13;s15;s15;s16;s16;s17;s18;s18;s19;s20;s21;s22;s23;s24;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.435371 0.000000 2.236926 2.944402 0.000000 4.729128 4.977680 3.813962 0.000000 3.578477 3.115603 2.735484 2.271249 0.000000 5.712197 3.922388 4.219632 2.260816 2.357569 0.000000 7.905566 5.488102 6.280316 4.045618 4.514333 2.201875 0.000000 2.357883 3.822267 2.407027 2.738741 1.456061 3.685213 5.868845 0.000000 2.774707 4.643722 3.678452 3.862334 2.499398 4.749903 6.822433 1.529248 0.000000 4.207170 2.438702 3.410832 3.603592 1.461730 2.851920 4.683024 2.488260 2.950900 0.000000 1.321047 3.452844 1.202918 3.670248 2.430638 4.435108 6.615614 1.525669 2.588566 3.189356 0.000000 4.522470 3.905638 3.375513 1.212336 1.349092 1.417984 3.545173 2.399547 3.543119 2.493586 3.320576 0.000000 4.235817 5.579873 4.916022 3.854576 2.988796 4.765845 6.587135 2.534274 1.520706 3.401825 3.925122 3.671417 0.000000 3.929224 1.348900 3.049297 4.666688 2.474429 3.884251 5.648002 3.061110 3.538652 1.484689 3.055373 3.586885 4.422400 0.000000 1.437419 4.963658 2.715579 5.860305 4.793419 6.755407 8.900988 3.715128 4.189379 5.331710 2.376674 5.667660 5.664325 4.747579 0.000000 2.450826 4.696162 3.312395 6.829167 5.360823 7.316120 9.395036 4.505963 4.818158 5.508957 3.171933 6.399313 6.338397 4.562975 1.514736 0.000000 3.897471 2.211255 3.623997 5.780227 3.540038 5.216590 6.982063 3.685296 3.754448 2.591904 3.447753 4.786484 4.800461 1.356008 4.535611 4.002105 0.000000 2.976971 5.244621 4.336197 7.471916 5.781215 7.936610 10.032482 4.863222 4.693473 5.708865 3.868193 6.981198 6.144885 4.788231 2.533439 1.520845 3.888331 0.000000 6.124465 3.323513 4.307223 3.456824 3.063945 1.378769 2.243363 4.420791 5.544634 3.118910 4.811724 2.528039 5.786989 3.705581 6.976109 7.314442 5.051088 8.019772 0.000000 6.947315 5.189015 5.537041 2.846903 3.538415 1.363900 1.297643 4.802273 5.724294 3.971727 5.702950 2.448261 5.425107 5.124428 8.036821 8.657395 6.444184 9.247168 2.201705 0.000000 4.413896 2.215408 3.858589 6.649632 4.533193 5.955405 7.608910 4.681503 4.979797 3.698869 4.032462 5.659480 6.143871 2.229073 4.628006 3.752172 1.427124 3.849438 5.507926 7.228738 0.000000 4.683596 1.347444 3.453752 6.182868 4.280498 5.258612 6.770196 4.695464 5.367928 3.578055 3.995207 5.171633 6.477627 2.178543 4.875732 4.219970 2.217184 4.734622 4.589593 6.527119 1.351968 0.000000 7.469096 4.487687 5.640588 4.317278 4.284206 2.173583 1.370856 5.675437 6.730272 4.255352 6.154767 3.563870 6.777435 4.903834 8.324388 8.655081 6.226336 9.354495 1.357545 2.128386 6.649873 5.687430 0.000000 4.395717 5.692572 5.421906 8.679296 6.809443 8.862016 10.853780 6.083585 5.861411 6.467764 5.116730 8.055883 7.250082 5.339379 3.890723 2.552280 4.206024 1.495638 8.775693 10.182983 3.832215 4.886269 10.062950 0.000000 5.158773 5.713985 5.735002 9.243440 7.364968 9.213895 11.100116 6.807815 6.804535 6.951354 5.700379 8.552985 8.220466 5.651496 4.470065 2.967541 4.565992 2.528010 8.934378 10.557387 3.772957 4.669017 10.176509 1.328309 0.000000 2.755824 4.711751 2.854877 2.219202 2.059277 3.818958 5.936875 1.093824 2.115096 3.371855 2.082522 2.406837 2.734186 4.084809 4.043103 5.106712 4.771131 5.572332 4.749776 4.772127 5.710620 5.627316 5.921064 6.896991 7.643367 0.000000 2.970639 4.271683 3.868232 4.656496 2.854887 5.122246 7.143635 2.182226 1.091976 2.764098 2.868790 4.098473 2.161762 3.039452 4.247033 4.524664 2.942916 4.171750 5.711854 6.163526 4.233631 4.830887 6.908018 5.151854 6.095023 3.043802 0.000000 2.477319 5.410332 3.980377 4.456757 3.403853 5.653138 7.763508 2.128509 1.089477 3.978591 2.784804 4.351676 2.134087 4.379271 3.807874 4.585214 4.404977 4.383887 6.463402 6.625933 5.507823 5.984625 7.679787 5.671576 6.722003 2.393667 1.739901 0.000000 5.236621 2.707325 4.166965 3.788362 2.096170 2.397543 3.851539 3.400699 3.916526 1.088234 4.133397 2.603531 4.084196 2.134101 6.322265 6.472913 3.321495 6.722183 2.493074 3.334712 4.273148 3.944624 3.420281 7.393918 7.778759 4.131910 3.773758 4.974759 0.000000 4.428682 3.304123 4.154067 4.122711 2.087289 3.632246 5.347562 2.725181 2.579520 1.091077 3.652788 3.154634 2.784664 2.087266 5.652838 5.800542 2.719850 5.724054 4.071517 4.566268 4.053742 4.256600 5.090548 6.454124 7.088877 3.616148 2.221397 3.641041 1.731150 0.000000 4.524431 6.204809 5.161940 3.467113 3.301838 4.810318 6.572423 2.782082 2.169453 4.065362 4.202069 3.632724 1.091143 5.172144 5.938740 6.826784 5.682701 6.777588 5.985438 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6.485559 4.348113 7.214594 1.076151 3.245704 4.599527 3.577297 2.237720 7.887770 7.970402 4.667341 5.441084 6.268286 2.514595 3.979128 6.248916 5.400796 6.901033 7.332920 6.103384 7.252642 5.623886 5.237193 6.696574 8.089570 0.000000 7.302152 6.017581 6.138764 2.770584 3.916449 2.145993 2.139145 5.020315 5.781831 4.507505 6.123889 2.747807 5.225026 5.802292 8.494589 9.208607 7.080673 9.726574 3.248680 1.078619 7.982464 7.382116 3.204741 10.741473 11.228377 4.814465 6.308296 6.644842 3.971771 4.918120 5.002303 4.485572 6.130064 9.186436 8.350600 10.121112 8.692716 7.483555 8.963420 10.302056 4.224029 0.000000 4.852817 3.275946 4.652890 7.706978 5.556458 7.053582 8.692339 5.565779 5.790354 4.740012 4.766393 6.731087 7.045134 3.289294 4.845875 3.675056 2.257991 3.511563 6.561176 8.338308 1.078316 2.178788 7.680143 3.096492 2.888816 6.568503 4.992673 6.154713 5.332862 5.002410 7.875480 7.030799 7.442773 5.674396 5.328241 4.256160 2.914770 2.744552 3.339888 4.587129 5.633311 9.054541 0.000000 5.434608 2.079207 4.022372 6.850130 5.098428 5.759773 7.054416 5.580201 6.433750 4.500747 4.753795 5.844724 7.568571 3.198712 5.449758 4.709533 3.304103 5.350402 4.863076 6.984381 2.242801 1.078175 5.826849 5.379984 4.943111 6.394515 5.968119 6.992404 4.716263 5.278905 8.190978 7.348676 8.283254 6.508171 5.404500 5.175887 3.619966 4.335910 5.230868 6.423592 3.809293 7.891657 2.746107 0.000000 8.292532 4.822623 6.378042 5.403532 5.234986 3.246707 2.158296 6.629747 7.708076 5.059659 6.981513 4.621920 7.832373 5.480063 9.061994 9.224032 6.748784 9.925890 2.196507 3.174001 6.970439 5.889812 1.079199 10.504678 10.503433 6.901457 7.776913 8.655229 4.183582 5.920852 8.041235 7.052727 8.763613 10.052798 8.771897 9.957357 8.325759 7.583805 9.364791 10.819050 2.754190 4.192720 7.960180 5.894619 0.000000 5.063357 6.349385 6.281859 9.373879 7.379085 9.484341 11.450113 6.679734 6.282302 6.899313 5.857001 8.694026 7.595512 5.819797 4.728865 3.534588 4.548216 2.193179 9.404010 10.784572 4.329407 5.553284 10.665215 1.089522 2.084764 7.537885 5.493691 6.071265 7.807722 6.736199 8.390400 8.024781 7.598857 4.870978 5.643541 3.824202 3.866152 4.114329 2.499677 2.487817 8.584607 11.250326 3.629271 6.164377 11.152043 0.000000 6.242920 6.420221 6.767808 10.314371 8.307221 10.081431 11.866607 7.858817 7.860782 7.745181 6.771983 9.528177 9.258256 6.384337 5.580546 4.077724 5.213370 3.516451 9.677865 11.419125 4.312979 5.248199 10.857633 2.108371 1.085648 8.732016 7.099756 7.801121 8.495558 7.860623 10.033725 9.538148 9.456305 5.966903 6.171483 3.944132 4.009420 5.232968 4.115456 4.126019 8.708925 12.066531 3.308553 5.454581 11.137966 2.410310 0.000000 5.035658 5.395189 5.277073 9.043801 7.224944 8.916075 10.744747 6.752174 7.053279 6.903041 5.470046 8.336840 8.535405 5.556208 4.188952 2.693249 4.637780 2.838024 8.505993 10.282589 3.654291 4.277010 9.724676 2.124977 1.085332 7.524155 6.477743 6.989103 7.673235 7.219155 9.181188 8.836128 8.916227 4.733835 4.574285 2.429288 2.485938 4.919766 3.589664 3.613246 7.506966 10.945389 2.926035 4.381443 10.030318 3.072986 1.845025 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4012144 0.1433224 0.1234524 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 2333.4398248856 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 -0.0592008828 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2350.6746844565 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 -0.0626074404 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2312.5880400946 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 -0.0581331034 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2300.5177211762 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 -0.0564352143 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2326.8608610407 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 -0.0585178985 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2333.7622525340 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 -0.0595775407 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2338.2771167916 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 -0.0602013449 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2336.3219524542 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 -0.0600122387 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2334.7491841689 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 -0.0598797926 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2335.6989109995 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 -0.0599241081 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2336.0565398814 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 -0.0599685473 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2336.0812734827 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 -0.0599940794 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2336.0256583013 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 -0.0599948098 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2335.9368800936 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 -0.0599861359 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2335.9298016770 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 -0.0599926938 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2335.8818676931 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 -0.0599875020 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2335.8683481941 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 -0.0599864354 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 688 RedAO= T EigKep= 1.46D-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= 702 702 702 702 702 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1164.60398489635 -1164.82511437845 -0.221129482105 -1165.20273020652 -0.377615828070 -1165.26883221490 -0.066102008373 -1165.28462710970 -0.015794894802 -1165.28532468571 -0.000697576013 -1165.28541537653 -0.000090690814 -1165.28542285949 -0.000007482963 -1165.28542336979 -0.000000510300 -1165.28542347308 -0.000000103289 -1165.28542347953 -0.000000006456 -1165.28542348066 -0.000000001121 -1165.28542348062 0.000000000031 -1165.28542348065 -0.000000000029 -1165.28542348053 0.000000000127 -1165.28542348 15 1.161108659585e+03 -7.420188373897e+03 2.742115555683e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4954521600 LenX= 4953476932 LenY= 4952967850 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 3.63360129e+00 4.45525855e-01 1.69624330e+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 -0.002192991 0.001458746 0.011750278 0.011343841 0.007934464 -0.012416766 0.003084179 -0.005054941 -0.015157976 0.018205210 0.001276373 0.007791771 0.000993510 0.001918889 -0.000370018 -0.000799309 -0.001740771 0.001459565 0.001562310 0.013210416 -0.008613194 0.002721454 -0.001869271 0.005785455 -0.002645655 -0.001989999 0.004045033 -0.009106935 0.004681592 -0.001688180 0.001103474 0.007213735 0.004620289 -0.009140423 -0.001976016 -0.000885693 -0.000038506 0.004008105 0.002044316 -0.001616900 0.008383793 0.010293071 0.003734950 -0.012009677 -0.001685637 0.000339373 -0.001045175 -0.003002897 -0.004983024 -0.001306778 0.007025980 -0.000475234 0.000863478 0.001929905 -0.004626129 -0.008537960 -0.005893387 0.006585265 0.007732727 0.012492801 -0.005434473 -0.005190559 0.002632138 -0.004163448 -0.011875218 -0.009487360 -0.005087512 -0.002713807 -0.011625321 -0.001293991 0.000322725 0.002433119 -0.001405348 -0.002299215 -0.003690200 -0.000180228 -0.000471934 -0.001722491 -0.000042780 -0.000260417 -0.001542036 0.000984119 -0.001857609 -0.000353364 0.001086368 -0.001212727 -0.000898011 0.000105670 -0.000785699 0.000363412 0.002281460 0.000208563 0.000057667 -0.000351881 0.000629700 -0.001804749 -0.001191215 0.000057930 0.002057046 -0.000271268 0.000830000 0.001606676 0.000121377 0.002528264 -0.000990312 0.000030395 -0.001418989 -0.000201857 0.000430353 0.001223629 -0.000068990 0.000675679 0.000167446 0.000326148 0.000626734 0.001882191 -0.000094507 0.000835365 -0.000528499 0.001385607 -0.000377771 -0.000745974 0.001817212 0.000246420 -0.001051488 0.000741972 -0.000097647 -0.000589251 0.000041010 0.000721691 0.000457916 -0.000143766 -0.000072265 0.000015195 -0.000623123 -0.001437277 0.000222987 0.001415834 -0.001821520 -0.000764249 -0.000318660 0.001034530 0.000067357 -0.000837811 0.018205210 0.004691521 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1165.28927188575 -1165.28927268462 -0.000000798877 -1165.28927268419 0.000000000433 -1165.28927269672 -0.000000012529 -1165.28927269721 -0.000000000488 -1165.28927269762 -0.000000000408 -1165.28927269769 -0.000000000073 -1165.28927269753 0.000000000159 -1165.28927270 8 1.160433013561e+03 -7.388018568865e+03 2.726485479562e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4954521600 LenX= 4953476932 LenY= 4952967850 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT230180.900S Wed Jan 12 11:08:50 2022 3.74183079e+00 4.90367618e-01 1.71116687e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1165.2892727 2.645E-9 7.589E-6 -3.1068553,-5.1764349,8.2832903,-10.6929092,5.203247,11.4016339 C01 [X(C18H23N3O4)] -2.4409097 -2.4098571 2.3247362 0.000016732 -0.000000799 0.000010956 -0.000001697 0.000010828 0.000008702 -0.000000503 0.000005237 0.000013137 0.000011919 0.000001602 0.000001263 0.000013584 0.000003973 -0.000005900 -0.000004316 -0.000027992 -0.000011055 -0.000004271 0.000005548 0.000000398 -0.000017913 -0.000002604 0.000001575 0.000007938 0.000012727 -0.000016389 -0.000000364 -0.000001391 0.000004951 0.000000634 -0.000006703 -0.000021556 -0.000018583 0.000013543 0.000006277 -0.000001698 -0.000008723 -0.000008425 0.000001663 -0.000004661 -0.000010203 -0.000022603 0.000003806 -0.000009798 0.000005549 0.000006621 0.000008067 -0.000003530 -0.000008441 0.000019585 0.000009997 0.000002952 -0.000003578 -0.000013812 -0.000005568 0.000007587 0.000002652 0.000013225 -0.000006506 -0.000011847 -0.000009844 -0.000002390 0.000005362 -0.000004154 -0.000006247 -0.000008470 0.000005513 -0.000017456 0.000006999 -0.000001111 0.000000805 0.000004880 -0.000002185 0.000010741 0.000005219 0.000001358 -0.000002030 0.000000354 -0.000002037 0.000004223 0.000005482 -0.000000778 0.000004673 -0.000008918 0.000001148 -0.000003251 0.000002458 0.000003271 0.000000139 0.000004698 0.000004753 -0.000002154 0.000000333 0.000006914 -0.000002729 -0.000000569 0.000004046 0.000002152 0.000005026 0.000002152 0.000002560 0.000009957 0.000002799 -0.000001601 0.000005455 -0.000002772 0.000001939 -0.000001384 -0.000004829 -0.000001094 -0.000002267 -0.000000202 0.000001273 0.000002330 0.000002164 0.000007530 0.000005280 -0.000003954 0.000005002 -0.000003176 -0.000002579 -0.000006668 -0.000004310 0.000002304 -0.000005967 0.000002438 -0.000003161 0.000008568 -0.000001243 -0.000002853 0.000002802 -0.000009812 -0.000004028 -0.000003083 0.000001007 0.000001511 0.000005826 0.000001436 -0.000004350 0.000006056 0.000001900 -0.000002276 0.000001291 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-DEPAZ14 PAULAPLA Optimization pefurazoate CONF886 octanol EM64L-G16RevC.01 138 C1[X(C18H23N3O4)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 322.2102999999998 AuxInfo=1/0/N:25,13,24,9,18,16,21,17,23,19,15,22,10,20,14,8,11,12,7,6,5,3,4,2,1/CRV:1.3,3.3,7.3,8.3,9.3,10.3,12.3,14.3,15.3,17.3,18.3,19.2,22.1,23.1/rA:48OOO1O1NNN2CCCC3C3CC3CCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s8;s5;s1s3s8;s4s5s6;s9;s2s10;s1;s15;s14;s16;s6;s6s7;s17;s2s21;s7s19;s18;s24;s8;s9;s9;s10;s10;s13;s13;s13;s15;s15;s16;s16;s17;s18;s18;s19;s20;s21;s22;s23;s24;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization pefurazoate CONF886 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/paulapla/almacen/ADAMA/censo_results/pefurazoate/octanol/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 1.3343 1.4629 1.3703 1.3671 1.2121 1.2241 1.4722 1.4822 1.3559 1.4324 1.3919 1.3748 1.3097 1.3866 1.5359 1.5351 1.0927 1.5295 1.0929 1.0908 1.4871 1.0869 1.0906 1.0941 1.0936 1.0933 1.3611 1.519 1.0907 1.0904 1.5292 1.096 1.093 1.4351 1.0787 1.5035 1.0973 1.099 1.3636 1.0762 1.0786 1.3575 1.0783 1.0782 1.0792 1.3331 1.0895 1.0856 1.0853 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 48 118.1919 107.2402 117.3673 117.4359 124.4819 129.0712 123.5593 106.8202 105.7103 113.7016 109.6231 106.0231 115.8602 107.3022 103.2973 112.1695 110.482 107.1269 110.9321 109.5692 106.3162 114.1249 108.8941 108.386 110.7765 107.7265 106.635 124.4913 111.6028 123.6771 125.024 118.2915 116.6844 110.9112 112.1945 110.3361 107.5882 107.9909 107.6529 117.8711 109.6452 132.4831 111.7871 103.5551 108.6925 111.4873 111.6318 109.3505 112.8628 106.6494 109.387 110.1009 110.5538 107.0539 106.6865 125.874 127.438 115.9771 109.4587 109.4731 108.1977 108.1407 105.0253 105.3042 121.993 132.6873 111.528 121.5459 126.9212 106.1693 127.3202 126.4982 110.2544 115.9832 133.7622 110.6171 121.6635 127.7167 127.0146 114.573 118.4117 120.9716 122.6356 116.3925 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 15 15 11 11 11 22 22 14 14 10 10 10 12 12 12 8 8 8 12 12 12 8 8 10 10 19 19 20 20 12 12 20 20 12 12 19 19 23 23 20 20 5 5 5 11 11 11 26 26 26 5 5 9 9 26 26 8 8 8 27 27 27 28 28 28 5 5 29 29 30 30 2 2 10 10 1 1 1 34 34 34 35 35 35 15 15 15 36 36 36 37 37 37 14 14 38 38 16 16 39 39 40 40 6 6 41 41 17 17 43 43 18 18 46 46 1 1 1 1 1 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 19 19 19 19 21 21 21 21 24 24 24 24 11 11 15 15 15 14 14 22 22 8 8 8 8 8 8 10 10 10 10 10 10 12 12 12 12 12 12 12 12 19 19 19 19 20 20 20 20 20 20 23 23 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 17 17 17 17 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 21 21 21 21 24 24 24 24 24 24 23 23 23 23 22 22 22 22 25 25 25 25 3 8 16 34 35 10 17 21 44 9 11 26 9 11 26 14 29 30 14 29 30 4 6 4 6 4 5 4 5 23 41 23 41 7 42 7 42 6 42 19 45 13 27 28 13 27 28 13 27 28 1 3 1 3 1 3 31 32 33 31 32 33 31 32 33 2 17 2 17 2 17 21 38 21 38 18 36 37 18 36 37 18 36 37 24 39 40 24 39 40 24 39 40 22 43 22 43 25 46 25 46 25 46 7 45 7 45 2 44 2 44 47 48 47 48 1.6973 -172.9685 -86.2478 153.6102 37.4176 179.2332 -0.5227 0.6914 -179.4611 -49.9868 81.4848 -167.633 120.7677 -107.7607 3.1215 -63.0261 172.635 57.0014 126.9354 2.5966 -113.0371 -10.7629 169.1023 159.2693 -20.8656 131.3281 -48.5465 -39.0163 141.1091 -172.4604 6.2803 -0.8565 177.8843 173.6363 -7.114 1.4548 -179.2955 -1.3987 179.4011 0.8295 -178.6123 -57.5486 66.7854 -177.8157 174.1079 -61.558 53.8409 59.355 -176.311 -60.9121 -156.9213 28.3617 -26.6004 158.6826 90.4112 -84.3058 -58.8101 61.5377 -178.4294 177.1061 -62.5461 57.4868 60.0282 -179.6239 -59.5911 -73.893 105.7954 49.4327 -130.8789 165.7103 -14.6014 0.1702 179.7558 -179.5373 0.0483 -59.053 179.9233 64.4721 56.3265 -64.6972 179.8516 178.9547 57.931 -57.5202 -175.4414 61.8352 -52.7823 -56.4013 -179.1247 66.2578 61.6813 -61.042 -175.6595 0.2479 179.029 -179.3292 -0.5481 -1.2964 179.0128 122.0878 -57.603 -124.654 55.6552 0.0392 179.4386 -178.5078 0.8916 -0.5802 179.6097 -179.3744 0.8155 -179.8111 -0.0225 -0.1308 179.6578 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 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. 0.00216 0.00244 0.00249 0.00330 0.00395 0.00489 0.00534 0.00586 0.00598 0.00684 0.00975 0.01166 0.01244 0.01457 0.01549 0.01617 0.01966 0.02030 0.02247 0.02428 0.02485 0.02697 0.03029 0.03194 0.03755 0.03778 0.03884 0.04002 0.04045 0.04135 0.04210 0.04232 0.04495 0.04558 0.04638 0.04682 0.05043 0.05139 0.05350 0.05490 0.05579 0.05999 0.06198 0.06383 0.07049 0.07129 0.07310 0.08277 0.08816 0.08950 0.08985 0.09593 0.09967 0.10293 0.10398 0.10617 0.10667 0.10869 0.11284 0.11370 0.11573 0.12170 0.13268 0.13373 0.13762 0.14159 0.14389 0.15052 0.16089 0.16964 0.17872 0.18261 0.19779 0.20167 0.20873 0.20936 0.21270 0.21968 0.22519 0.23139 0.23448 0.23552 0.24108 0.24432 0.24858 0.25392 0.27187 0.28124 0.28367 0.30110 0.30321 0.30666 0.30810 0.31646 0.31764 0.32181 0.32658 0.32820 0.32935 0.33089 0.33247 0.33363 0.33659 0.33838 0.33865 0.33973 0.34141 0.34224 0.34456 0.34521 0.34954 0.35137 0.35387 0.35593 0.35961 0.36351 0.36908 0.37083 0.37225 0.37391 0.37586 0.37733 0.38123 0.38975 0.39745 0.42437 0.42550 0.46076 0.46390 0.46549 0.48559 0.54313 0.57564 0.59756 0.61579 0.77744 0.82301 1.01644 Angle between quadratic step and forces= 75.50 degrees. 1 2 0.00044355 0.00000018 0.00000009 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 2.52149 2.76456 2.58951 2.58353 2.29051 2.31323 2.78215 2.80088 2.56235 2.70683 2.63028 2.59807 2.47497 2.62024 2.90246 2.90096 2.06497 2.89030 2.06530 2.06138 2.81021 2.05391 2.06093 2.06759 2.06658 2.06611 2.57206 2.87055 2.06109 2.06056 2.88974 2.07116 2.06550 2.71188 2.03839 2.84123 2.07367 2.07683 2.57685 2.03363 2.03829 2.56540 2.03772 2.03746 2.03939 2.51913 2.05890 2.05158 2.05098 2.06284 1.87170 2.04845 2.04964 2.17262 2.25272 2.15652 1.86436 1.84499 1.98447 1.91328 1.85045 2.02214 1.87278 1.80288 1.95773 1.92828 1.86972 1.93613 1.91234 1.85557 1.99186 1.90056 1.89169 1.93342 1.88018 1.86113 2.17278 1.94784 2.15857 2.18208 2.06458 2.03653 1.93577 1.95816 1.92573 1.87777 1.88480 1.87890 2.05724 1.91367 2.31227 1.95105 1.80738 1.89704 1.94582 1.94834 1.90853 1.96983 1.86138 1.90916 1.92162 1.92953 1.86844 1.86203 2.19692 2.22421 2.02418 1.91041 1.91067 1.88841 1.88741 1.83304 1.83791 2.12918 2.31583 1.94653 2.12138 2.21519 1.85300 2.22216 2.20781 1.92430 2.02429 2.33459 1.93063 2.12343 2.22908 2.21682 1.99968 2.06667 2.11135 2.14039 2.03143 0.02962 -3.01887 -1.50531 2.68100 0.65306 3.12821 -0.00912 0.01207 -3.13219 -0.87244 1.42218 -2.92575 2.10779 -1.88078 0.05448 -1.10001 3.01305 0.99486 2.21544 0.04532 -1.97287 -0.18785 2.95139 2.77977 -0.36417 2.29211 -0.84730 -0.68096 2.46282 -3.01000 0.10961 -0.01495 3.10467 3.03053 -0.12416 0.02539 -3.12930 -0.02441 3.13114 0.01448 -3.11737 -1.00441 1.16562 -3.10347 3.03876 -1.07439 0.93970 1.03594 -3.07721 -1.06312 -2.73879 0.49500 -0.46426 2.76953 1.57797 -1.47141 -1.02643 1.07404 -3.11418 3.09108 -1.09163 1.00333 1.04769 -3.13503 -1.04006 -1.28968 1.84648 0.86276 -2.28427 2.89219 -0.25484 0.00297 3.13733 -3.13352 0.00084 -1.03067 3.14025 1.12525 0.98308 -1.12918 3.13900 3.12335 1.01109 -1.00392 -3.06203 1.07923 -0.92123 -0.98439 -3.12632 1.15642 1.07654 -1.06538 -3.06584 0.00433 3.12465 -3.12988 -0.00957 -0.02263 3.12436 2.13083 -1.00536 -2.17562 0.97137 0.00068 3.13179 -3.11555 0.01556 -0.01013 3.13478 -3.13067 0.01423 -3.13829 -0.00039 -0.00228 3.13562 0.00000 -0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00001 0.00001 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00003 0.00001 0.00001 0.00001 -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 -0.00002 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 -0.00000 -0.00000 -0.00002 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 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 0.00001 -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 0.00001 -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 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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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 0.00003 -0.00000 -0.00003 0.00001 -0.00002 0.00003 0.00001 0.00002 0.00001 -0.00002 0.00001 0.00007 -0.00002 0.00002 -0.00003 0.00002 0.00002 -0.00001 0.00001 0.00002 0.00002 0.00001 -0.00001 0.00001 0.00001 0.00002 0.00003 -0.00003 0.00001 0.00002 -0.00002 0.00001 0.00000 0.00003 -0.00000 0.00001 0.00000 0.00002 0.00002 -0.00000 -0.00000 0.00002 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00001 0.00001 -0.00003 0.00001 -0.00010 0.00002 0.00005 0.00022 -0.00014 -0.00002 0.00000 -0.00000 0.00003 -0.00001 0.00001 -0.00001 -0.00004 0.00004 0.00003 -0.00000 0.00001 -0.00004 -0.00004 -0.00007 0.00006 -0.00001 -0.00001 0.00006 -0.00003 0.00000 -0.00001 0.00001 -0.00003 -0.00002 0.00005 0.00001 0.00006 -0.00000 -0.00003 -0.00001 -0.00002 -0.00010 0.00001 0.00008 0.00013 -0.00004 -0.00003 -0.00005 0.00003 -0.00004 0.00001 -0.00007 0.00009 -0.00001 0.00000 -0.00003 -0.00002 0.00003 -0.00000 -0.00001 0.00005 -0.00001 0.00003 -0.00005 -0.00001 0.00001 0.00006 -0.00008 0.00001 -0.00001 -0.00000 0.00000 -0.00004 0.00003 -0.00001 -0.00000 0.00001 0.00000 0.00003 -0.00003 0.00003 -0.00001 -0.00002 -0.00001 0.00003 -0.00002 -0.00011 -0.00004 0.00017 0.00018 0.00027 -0.00015 -0.00003 0.00005 0.00007 -0.00001 0.00003 0.00000 -0.00027 -0.00022 -0.00025 -0.00016 -0.00013 -0.00013 0.00012 0.00015 0.00015 0.00005 -0.00004 -0.00024 -0.00033 0.00092 0.00100 0.00045 0.00053 -0.00036 -0.00055 0.00004 -0.00015 0.00037 0.00035 -0.00004 -0.00006 0.00002 0.00004 0.00001 0.00001 0.00028 0.00035 0.00031 0.00022 0.00029 0.00025 0.00026 0.00033 0.00030 0.00002 0.00008 0.00006 0.00012 0.00003 0.00010 -0.00014 -0.00014 -0.00013 -0.00022 -0.00021 -0.00020 -0.00015 -0.00015 -0.00014 0.00022 0.00006 0.00023 0.00008 0.00023 0.00008 -0.00001 0.00007 0.00014 0.00022 -0.00001 0.00004 0.00007 -0.00001 0.00004 0.00007 -0.00008 -0.00003 -0.00000 -0.00018 -0.00025 -0.00027 -0.00026 -0.00034 -0.00035 -0.00031 -0.00038 -0.00039 0.00004 -0.00011 -0.00005 -0.00019 0.00071 0.00064 0.00079 0.00073 0.00077 0.00071 -0.00003 -0.00003 0.00018 0.00018 -0.00005 -0.00007 0.00009 0.00007 -0.00009 -0.00012 -0.00002 -0.00005 0.00003 -0.00000 -0.00003 0.00001 -0.00002 0.00003 0.00001 0.00002 0.00001 -0.00002 0.00001 0.00007 -0.00002 0.00002 -0.00003 0.00002 0.00002 -0.00001 0.00001 0.00002 0.00002 0.00001 -0.00001 0.00001 0.00001 0.00002 0.00003 -0.00003 0.00001 0.00002 -0.00002 0.00001 0.00000 0.00003 -0.00000 0.00001 0.00000 0.00002 0.00002 -0.00000 -0.00000 0.00002 -0.00000 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0.00045 0.00053 -0.00036 -0.00055 0.00004 -0.00015 0.00037 0.00035 -0.00004 -0.00006 0.00002 0.00004 0.00001 0.00001 0.00028 0.00035 0.00031 0.00022 0.00029 0.00025 0.00026 0.00033 0.00030 0.00002 0.00008 0.00006 0.00012 0.00003 0.00010 -0.00014 -0.00014 -0.00013 -0.00022 -0.00021 -0.00020 -0.00015 -0.00015 -0.00014 0.00022 0.00006 0.00023 0.00008 0.00023 0.00008 -0.00001 0.00007 0.00014 0.00022 -0.00001 0.00004 0.00007 -0.00001 0.00004 0.00007 -0.00008 -0.00003 -0.00000 -0.00018 -0.00025 -0.00027 -0.00026 -0.00034 -0.00035 -0.00031 -0.00038 -0.00039 0.00004 -0.00011 -0.00005 -0.00019 0.00071 0.00064 0.00079 0.00073 0.00077 0.00071 -0.00003 -0.00003 0.00018 0.00018 -0.00005 -0.00007 0.00009 0.00007 -0.00009 -0.00012 -0.00002 -0.00005 2.52151 2.76456 2.58948 2.58354 2.29048 2.31325 2.78216 2.80090 2.56236 2.70681 2.63029 2.59814 2.47494 2.62026 2.90242 2.90098 2.06499 2.89029 2.06531 2.06140 2.81023 2.05393 2.06093 2.06760 2.06659 2.06613 2.57208 2.87052 2.06110 2.06058 2.88972 2.07117 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F 713 A 688 A 688 1084 713 92 92 2335.8683481941 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 -0.0599864354 PCM SMD-Coulomb. 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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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4012144 0.1433224 0.1234524 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= 1.46D-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= 702 702 702 702 702 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1165.28927269758 -1165.28927270 1 1.160433014426e+03 -7.388018566279e+03 2.726485476111e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4954521600 LenX= 4953476932 LenY= 4952967850 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 48. Will process 49 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 9.8629, EpsInf= 2.0435) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 14886 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 4954521600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 364. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 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= 2.28D+02 4.82D+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= 4.17D+01 7.85D-01. 144 vectors produced by pass 2 Test12= 5.48D-14 1.00D-09 XBig12= 3.58D-01 4.29D-02. 144 vectors produced by pass 3 Test12= 5.48D-14 1.00D-09 XBig12= 1.86D-03 2.87D-03. 144 vectors produced by pass 4 Test12= 5.48D-14 1.00D-09 XBig12= 4.04D-06 1.32D-04. 122 vectors produced by pass 5 Test12= 5.48D-14 1.00D-09 XBig12= 7.67D-09 5.47D-06. 36 vectors produced by pass 6 Test12= 5.48D-14 1.00D-09 XBig12= 1.20D-11 4.15D-07. 3 vectors produced by pass 7 Test12= 5.48D-14 1.00D-09 XBig12= 1.73D-14 1.63D-08. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 881 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 321.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 365.236 -10.917 335.704 9.446 20.883 263.832 378.872 -8.334 372.018 14.261 29.969 298.614 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT173155.300S Wed Jan 12 12:52:06 2022 3.74183082e+00 4.90368181e-01 1.71116672e+00 3.65235804e+02 -1.09173444e+01 3.35703630e+02 9.44619275e+00 2.08828689e+01 2.63832140e+02 -13.1733 -3.1867 -0.0007 0.0005 0.0009 9.3720 21.5722 33.3232 39.7960 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 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AuxInfo=1/0/N:25,13,24,9,18,16,21,17,23,19,15,22,10,20,14,8,11,12,7,6,5,3,4,2,1/CRV:1.3,3.3,7.3,8.3,9.3,10.3,12.3,14.3,15.3,17.3,18.3,19.2,22.1,23.1/rA:48OOO1O1NNN2CCCC3C3CC3CCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s8;s5;s1s3s8;s4s5s6;s9;s2s10;s1;s15;s14;s16;s6;s6s7;s17;s2s21;s7s19;s18;s24;s8;s9;s9;s10;s10;s13;s13;s13;s15;s15;s16;s16;s17;s18;s18;s19;s20;s21;s22;s23;s24;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 12-Jan-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 138 C1[X(C18H23N3O4)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 322.2102999999998 AuxInfo=1/0/N:25,13,24,9,18,16,21,17,23,19,15,22,10,20,14,8,11,12,7,6,5,3,4,2,1/CRV:1.3,3.3,7.3,8.3,9.3,10.3,12.3,14.3,15.3,17.3,18.3,19.2,22.1,23.1/rA:48OOO1O1NNN2CCCC3C3CC3CCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s8;s5;s1s3s8;s4s5s6;s9;s2s10;s1;s15;s14;s16;s6;s6s7;s17;s2s21;s7s19;s18;s24;s8;s9;s9;s10;s10;s13;s13;s13;s15;s15;s16;s16;s17;s18;s18;s19;s20;s21;s22;s23;s24;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/pefurazoate/octanol/CONF886/o #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction pefurazoate CONF886 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2335.8683481941 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 -0.0599864354 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 4.483682 0.000000 2.254159 3.059018 0.000000 4.840242 5.044801 3.918343 0.000000 3.603050 3.140066 2.788859 2.289587 0.000000 5.775121 3.927285 4.301087 2.283038 2.373760 0.000000 7.982106 5.470517 6.365147 4.083774 4.552763 2.219682 0.000000 2.375978 3.878372 2.426790 2.762038 1.472249 3.714680 5.921369 0.000000 2.766423 4.733446 3.715259 3.837567 2.518823 4.774425 6.876783 1.535914 0.000000 4.209098 2.448364 3.488906 3.631050 1.482164 2.874801 4.721175 2.523992 3.001390 0.000000 1.334314 3.521811 1.212083 3.756025 2.458076 4.490140 6.682302 1.535124 2.602402 3.222426 0.000000 4.592203 3.943600 3.461856 1.224108 1.355938 1.432392 3.578779 2.417785 3.539161 2.512166 3.380251 0.000000 4.239508 5.678690 4.954920 3.764078 3.015074 4.781127 6.643088 2.543864 1.529482 3.481474 3.943372 3.639665 0.000000 3.919922 1.370311 3.129067 4.714421 2.491998 3.906227 5.672588 3.097856 3.608627 1.487100 3.085912 3.616703 4.517833 0.000000 1.462942 5.045764 2.727535 5.992162 4.841279 6.839755 8.994178 3.750212 4.216474 5.368134 2.401034 5.759747 5.695673 4.775306 0.000000 2.469263 4.748296 3.313812 6.940339 5.400586 7.369630 9.445768 4.554906 4.899864 5.537222 3.196203 6.471146 6.429333 4.579482 1.519028 0.000000 3.830415 2.232565 3.655181 5.823101 3.556612 5.244223 7.018595 3.710622 3.834328 2.607292 3.439188 4.814810 4.922652 1.361074 4.500545 3.967907 0.000000 2.986172 5.247279 4.344170 7.575808 5.812974 7.971897 10.063301 4.924975 4.800351 5.706819 3.895558 7.040719 6.270872 4.760012 2.539852 1.529186 3.806030 0.000000 6.158498 3.292314 4.366272 3.495590 3.069252 1.391884 2.261317 4.437059 5.573302 3.133712 4.842505 2.549964 5.822998 3.709625 7.030296 7.328431 5.058856 8.007998 0.000000 7.033337 5.192510 5.629500 2.870999 3.576095 1.374840 1.309695 4.854577 5.767285 4.008238 5.776650 2.473702 5.457055 5.155183 8.141394 8.727642 6.486060 9.302215 2.221488 0.000000 4.379508 2.235409 3.897937 6.710000 4.555212 5.978865 7.625733 4.718891 5.074005 3.717768 4.043798 5.696962 6.270046 2.243573 4.616205 3.725195 1.435066 3.766601 5.502738 7.260084 0.000000 4.713705 1.367144 3.541896 6.264237 4.313625 5.280836 6.768571 4.753272 5.470817 3.601404 4.050750 5.222688 6.597283 2.203931 4.934010 4.246818 2.233248 4.705063 4.575384 6.548850 1.357550 0.000000 7.513298 4.444146 5.702064 4.360812 4.303957 2.190594 1.386571 5.706223 6.773580 4.278860 6.194522 3.593541 6.832090 4.909292 8.384853 8.668664 6.239356 9.342207 1.363611 2.149726 6.640074 5.657649 0.000000 4.415979 5.690098 5.443229 8.784855 6.851661 8.894149 10.871648 6.162433 6.003228 6.477285 5.157866 8.118444 7.418904 5.322855 3.908268 2.571590 4.151963 1.503513 8.755963 10.230708 3.757983 4.847082 10.036042 0.000000 5.192621 5.739427 5.766635 9.358582 7.423049 9.257991 11.123324 6.896307 6.960996 6.990830 5.753001 8.628759 8.403207 5.673582 4.496573 2.992101 4.565432 2.539851 8.927037 10.612327 3.748848 4.659702 10.156815 1.333065 0.000000 2.806577 4.738187 2.824895 2.225053 2.061484 3.824947 5.970142 1.092736 2.133407 3.400665 2.079023 2.404293 2.744508 4.106315 4.085168 5.154228 4.788094 5.656288 4.735170 4.810033 5.729437 5.657026 5.924668 6.990264 7.729238 0.000000 2.947010 4.354517 3.918918 4.618162 2.842224 5.117557 7.163911 2.174449 1.092910 2.771930 2.882126 4.070207 2.174432 3.093646 4.280786 4.622829 3.029557 4.282629 5.716612 6.171302 4.342988 4.939422 6.923059 5.307683 6.276719 3.049760 0.000000 2.445999 5.481556 3.977403 4.454170 3.421984 5.682931 7.824174 2.129729 1.090835 4.017536 2.771290 4.359906 2.155665 4.425872 3.802045 4.645309 4.451371 4.492204 6.485502 6.681155 5.570675 6.062448 7.719209 5.813080 6.865581 2.424762 1.747637 0.000000 5.237554 2.686135 4.235368 3.796167 2.102720 2.402637 3.878089 3.426130 3.961425 1.086883 4.158900 2.603767 4.162362 2.130602 6.354793 6.490665 3.342142 6.708988 2.498268 3.354574 4.286772 3.948066 3.436889 7.387892 7.800878 4.146855 3.780424 5.012098 0.000000 4.405767 3.322021 4.216647 4.122583 2.099030 3.650423 5.392729 2.751615 2.625922 1.090598 3.670491 3.154927 2.882850 2.094870 5.669063 5.826290 2.750885 5.724369 4.090541 4.602489 4.087859 4.290107 5.123616 6.476813 7.146368 3.650585 2.213981 3.678610 1.746250 0.000000 4.530213 6.298572 5.177610 3.384770 3.346728 4.850852 6.660799 2.794612 2.175081 4.161362 4.210049 3.623798 1.094119 5.266208 5.954574 6.896287 5.790894 6.892873 6.037361 5.393822 7.073287 7.280946 6.993773 8.148644 9.124151 2.545879 3.083618 2.504860 4.764008 3.754560 0.000000 4.851658 5.349693 5.149415 3.564759 2.733087 4.134025 5.822297 2.834946 2.190643 2.959134 4.304697 3.235750 1.093586 4.212706 6.307744 6.919728 4.802152 6.800123 5.172734 4.695381 6.173466 6.389414 6.066150 7.837809 8.729472 3.147429 2.560721 3.080550 3.413339 2.316198 1.765257 0.000000 4.820454 6.450454 5.840811 4.837048 4.026341 5.793424 7.570223 3.490655 2.167258 4.266097 4.756349 4.712254 1.093340 5.193780 6.229532 6.882906 5.381017 6.495192 6.805137 6.409704 6.767174 7.265747 7.782813 7.574517 8.657102 3.733954 2.501517 2.493095 4.942616 3.470575 1.769590 1.765358 0.000000 2.019342 6.082741 3.704362 6.587577 5.596651 7.671382 9.856936 4.340861 4.557590 6.187698 3.202933 6.491332 5.966880 5.697518 1.090680 2.170431 5.341143 2.782647 7.978058 8.928623 5.537275 5.970852 9.331583 4.181866 4.913739 4.537931 4.691250 3.897389 7.212243 6.362261 6.150130 6.721593 6.374162 0.000000 2.086062 5.111330 2.458472 5.813042 4.950952 6.680904 8.764471 3.988389 4.777824 5.639436 2.547058 5.666835 6.190690 5.085248 1.090400 2.172007 5.035375 3.492080 6.810263 7.963065 5.021510 5.055895 8.129363 4.731496 5.094556 4.147048 4.980922 4.449029 6.534898 6.110989 6.322629 6.740119 6.853033 1.779516 0.000000 3.383256 5.554312 4.064678 7.805278 6.388599 8.253910 10.289655 5.545907 5.947540 6.563320 4.117390 7.387450 7.474746 5.550916 2.112511 1.096008 4.933621 2.166019 8.139504 9.614430 4.472749 4.907047 9.458974 2.814743 2.914622 6.054511 5.708075 5.621899 7.482007 6.901076 7.888704 7.990560 7.923897 2.491182 2.448492 0.000000 2.753372 3.803529 2.840228 6.615838 4.954749 6.737537 8.718825 4.388612 4.933788 4.953677 3.014674 6.006698 6.435480 3.842870 2.145790 1.093018 3.320068 2.169500 6.534017 8.111275 2.854422 3.208161 7.843922 2.859096 2.975415 5.087098 4.592612 4.917702 5.814759 5.382235 6.953921 6.761487 6.987114 3.064375 2.486736 1.760277 0.000000 3.872055 3.272149 4.265130 6.178553 3.924593 5.829789 7.650469 3.842410 3.527927 3.005783 3.757255 5.252960 4.563131 2.176403 4.641490 4.140261 1.078668 3.599911 5.837351 7.012225 2.259415 3.280549 7.006475 3.948954 4.622901 4.925761 2.536773 4.059751 3.826609 2.745013 5.524016 4.545471 4.818643 5.311322 5.360949 5.146016 3.747670 0.000000 2.666111 4.754678 4.096885 6.934330 5.058803 7.287372 9.376217 4.212636 3.901943 4.856120 3.454310 6.348055 5.323735 4.029681 2.799528 2.158834 3.056072 1.097340 7.410099 8.579943 3.388276 4.412703 8.731192 2.120189 3.227141 5.041187 3.266328 3.706210 5.878194 4.748697 6.033361 5.813206 5.510074 3.135558 3.799287 3.069004 2.506803 2.665821 0.000000 3.249903 6.234620 4.989016 8.017938 6.420102 8.665967 10.814307 5.346696 5.054513 6.452323 4.398423 7.616224 6.470665 5.660480 2.730795 2.160265 4.748969 1.099013 8.827972 9.967565 4.843030 5.775483 10.177827 2.120690 3.240536 5.949067 4.647067 4.520400 7.497543 6.376621 7.014349 7.141712 6.585280 2.520732 3.741452 2.537168 3.070999 4.403159 1.742780 0.000000 5.599482 2.364664 3.690080 3.896374 2.991427 2.163941 3.320610 4.222210 5.412829 2.917510 4.314010 2.873910 5.934984 3.061299 6.328527 6.485559 4.348113 7.214594 1.076151 3.245704 4.599527 3.577297 2.237720 7.887770 7.970402 4.667341 5.441084 6.268286 2.514595 3.979128 6.248916 5.400796 6.901033 7.332920 6.103384 7.252642 5.623886 5.237193 6.696574 8.089570 0.000000 7.302152 6.017581 6.138764 2.770584 3.916449 2.145993 2.139145 5.020315 5.781831 4.507505 6.123889 2.747807 5.225026 5.802292 8.494589 9.208607 7.080673 9.726574 3.248680 1.078619 7.982464 7.382116 3.204741 10.741473 11.228377 4.814465 6.308296 6.644842 3.971771 4.918120 5.002303 4.485572 6.130064 9.186436 8.350600 10.121112 8.692716 7.483555 8.963420 10.302056 4.224029 0.000000 4.852817 3.275946 4.652890 7.706978 5.556458 7.053582 8.692339 5.565779 5.790354 4.740012 4.766393 6.731087 7.045134 3.289294 4.845875 3.675056 2.257991 3.511563 6.561176 8.338308 1.078316 2.178788 7.680143 3.096492 2.888816 6.568503 4.992673 6.154713 5.332862 5.002410 7.875480 7.030799 7.442773 5.674396 5.328241 4.256160 2.914770 2.744552 3.339888 4.587129 5.633311 9.054541 0.000000 5.434608 2.079207 4.022372 6.850130 5.098428 5.759773 7.054416 5.580201 6.433750 4.500747 4.753795 5.844724 7.568571 3.198712 5.449758 4.709533 3.304103 5.350402 4.863076 6.984381 2.242801 1.078175 5.826849 5.379984 4.943111 6.394515 5.968119 6.992404 4.716263 5.278905 8.190978 7.348676 8.283254 6.508171 5.404500 5.175887 3.619966 4.335910 5.230868 6.423592 3.809293 7.891657 2.746107 0.000000 8.292532 4.822623 6.378042 5.403532 5.234986 3.246707 2.158296 6.629747 7.708076 5.059659 6.981513 4.621920 7.832373 5.480063 9.061994 9.224032 6.748784 9.925890 2.196507 3.174001 6.970439 5.889812 1.079199 10.504678 10.503433 6.901457 7.776913 8.655229 4.183582 5.920852 8.041235 7.052727 8.763613 10.052798 8.771897 9.957357 8.325759 7.583805 9.364791 10.819050 2.754190 4.192720 7.960180 5.894619 0.000000 5.063357 6.349385 6.281859 9.373879 7.379085 9.484341 11.450113 6.679734 6.282302 6.899313 5.857001 8.694026 7.595512 5.819797 4.728865 3.534588 4.548216 2.193179 9.404010 10.784572 4.329407 5.553284 10.665215 1.089522 2.084764 7.537885 5.493691 6.071265 7.807722 6.736199 8.390400 8.024781 7.598857 4.870978 5.643541 3.824202 3.866152 4.114329 2.499677 2.487817 8.584607 11.250326 3.629271 6.164377 11.152043 0.000000 6.242920 6.420221 6.767808 10.314371 8.307221 10.081431 11.866607 7.858817 7.860782 7.745181 6.771983 9.528177 9.258256 6.384337 5.580546 4.077724 5.213370 3.516451 9.677865 11.419125 4.312979 5.248199 10.857633 2.108371 1.085648 8.732016 7.099756 7.801121 8.495558 7.860623 10.033725 9.538148 9.456305 5.966903 6.171483 3.944132 4.009420 5.232968 4.115456 4.126019 8.708925 12.066531 3.308553 5.454581 11.137966 2.410310 0.000000 5.035658 5.395189 5.277073 9.043801 7.224944 8.916075 10.744747 6.752174 7.053279 6.903041 5.470046 8.336840 8.535405 5.556208 4.188952 2.693249 4.637780 2.838024 8.505993 10.282589 3.654291 4.277010 9.724676 2.124977 1.085332 7.524155 6.477743 6.989103 7.673235 7.219155 9.181188 8.836128 8.916227 4.733835 4.574285 2.429288 2.485938 4.919766 3.589664 3.613246 7.506966 10.945389 2.926035 4.381443 10.030318 3.072986 1.845025 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4012144 0.1433224 0.1234524 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= 1.46D-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= 702 702 702 702 702 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1165.28927269751 -1165.28927269743 0.000000000082 -1165.28927270 2 1.160433013821e+03 -7.388018564482e+03 2.726485474919e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4954521600 LenX= 4953476932 LenY= 4952967850 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT2217S Wed Jan 12 12:53:30 2022 GINC-DEPAZ14 PAULAPLA 12-Jan-2022 0 Wavefunction pefurazoate CONF886 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1165.2892727 RMSD=2.053e-09 Dipole=-2.4409095,-2.4098571,2.3247364 Quadrupole=-3.1068543,-5.1764352,8.2832894,-10.6929079,5.2032474,11.4016354 PG=C01 [X(C18H23N3O4)] 0 0.8551630157 -1.8423645499 1.8308739395 0 -1.1448360633 -0.1222012128 -1.7946536447 0 1.2765820214 -1.2478171586 -0.3022343277 0 2.735732671 2.3410258513 0.2847012582 0 0.6462561452 1.4049180335 0.2837860302 0 1.3309926783 2.9038529322 -1.4247415009 0 1.4564481019 4.5630558616 -2.893854994 0 1.005617385 0.4846820966 1.3753637248 0 0.2035206799 0.7135310736 2.6650541618 0 -0.7929169302 1.5487737045 -0.0400933016 0 1.0284714749 -0.9568137182 0.8479412995 0 1.6283117788 2.1950459232 -0.2160475754 0 0.354586704 2.1410212588 3.1930385397 0 -1.4352998372 0.2975115851 -0.522952649 0 1.0078450178 -3.2628835208 1.516209129 0 -0.2847982494 -3.8670325249 0.9951291436 0 -2.2981478567 -0.5776903584 0.0618878212 0 -1.4404434776 -3.7456115251 1.9891866055 0 0.7747510387 2.4260003659 -2.6077853331 0 1.7400974116 4.1933226291 -1.6698688014 0 -2.5579063261 -1.6074012983 -0.9033241001 0 -1.8298176068 -1.2868171849 -2.0033485739 0 0.8632295378 3.4611809022 -3.4909660375 0 -2.7261268573 -4.4146946437 1.5893135234 0 -2.9683550093 -5.0762871121 0.4576408195 0 2.0549488951 0.6848005555 1.6054261018 0 -0.8491531757 0.4638941835 2.5100973298 0 0.5798414549 0.0078493887 3.4068877884 0 -0.9119755878 2.3484315174 -0.7665137403 0 -1.3184695469 1.8652748919 0.8615864587 0 1.4042803168 2.3731218066 3.3964323313 0 -0.0169367184 2.885462472 2.4833152382 0 -0.2048166076 2.2628134063 4.1245035198 0 1.3002248478 -3.7057964209 2.469060387 0 1.8220928524 -3.3765999009 0.7999401404 0 -0.0764589354 -4.92270536 0.7868410156 0 -0.5465970018 -3.3980751789 0.0431685769 0 -2.6949106573 -0.5012277002 1.0620167065 0 -1.650274901 -2.6852098866 2.1780636772 0 -1.1311175218 -4.152535283 2.962100246 0 0.4037676151 1.419830963 -2.6977589455 0 2.2192113631 4.7878203272 -0.9080017035 0 -3.1859319099 -2.4752955686 -0.7804061339 0 -1.693604375 -1.7485556975 -2.9680791074 0 0.544743689 3.4784701584 -4.521955428 0 -3.5285399283 -4.3283776863 2.32125728 0 -3.9401717913 -5.521433378 0.2677790816 0 -2.2212285624 -5.1990833717 -0.3199638001 Gaussian 16 12-Jan-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 138 C1[X(C18H23N3O4)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 322.2102999999998 AuxInfo=1/0/N:25,13,24,9,18,16,21,17,23,19,15,22,10,20,14,8,11,12,7,6,5,3,4,2,1/CRV:1.3,3.3,7.3,8.3,9.3,10.3,12.3,14.3,15.3,17.3,18.3,19.2,22.1,23.1/rA:48OOO1O1NNN2CCCC3C3CC3CCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s8;s5;s1s3s8;s4s5s6;s9;s2s10;s1;s15;s14;s16;s6;s6s7;s17;s2s21;s7s19;s18;s24;s8;s9;s9;s10;s10;s13;s13;s13;s15;s15;s16;s16;s17;s18;s18;s19;s20;s21;s22;s23;s24;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/pefurazoate/octanol/CONF886/o #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=25/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum pefurazoate CONF886 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2335.8683481941 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 -0.0599864354 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 4.483682 0.000000 2.254159 3.059018 0.000000 4.840242 5.044801 3.918343 0.000000 3.603050 3.140066 2.788859 2.289587 0.000000 5.775121 3.927285 4.301087 2.283038 2.373760 0.000000 7.982106 5.470517 6.365147 4.083774 4.552763 2.219682 0.000000 2.375978 3.878372 2.426790 2.762038 1.472249 3.714680 5.921369 0.000000 2.766423 4.733446 3.715259 3.837567 2.518823 4.774425 6.876783 1.535914 0.000000 4.209098 2.448364 3.488906 3.631050 1.482164 2.874801 4.721175 2.523992 3.001390 0.000000 1.334314 3.521811 1.212083 3.756025 2.458076 4.490140 6.682302 1.535124 2.602402 3.222426 0.000000 4.592203 3.943600 3.461856 1.224108 1.355938 1.432392 3.578779 2.417785 3.539161 2.512166 3.380251 0.000000 4.239508 5.678690 4.954920 3.764078 3.015074 4.781127 6.643088 2.543864 1.529482 3.481474 3.943372 3.639665 0.000000 3.919922 1.370311 3.129067 4.714421 2.491998 3.906227 5.672588 3.097856 3.608627 1.487100 3.085912 3.616703 4.517833 0.000000 1.462942 5.045764 2.727535 5.992162 4.841279 6.839755 8.994178 3.750212 4.216474 5.368134 2.401034 5.759747 5.695673 4.775306 0.000000 2.469263 4.748296 3.313812 6.940339 5.400586 7.369630 9.445768 4.554906 4.899864 5.537222 3.196203 6.471146 6.429333 4.579482 1.519028 0.000000 3.830415 2.232565 3.655181 5.823101 3.556612 5.244223 7.018595 3.710622 3.834328 2.607292 3.439188 4.814810 4.922652 1.361074 4.500545 3.967907 0.000000 2.986172 5.247279 4.344170 7.575808 5.812974 7.971897 10.063301 4.924975 4.800351 5.706819 3.895558 7.040719 6.270872 4.760012 2.539852 1.529186 3.806030 0.000000 6.158498 3.292314 4.366272 3.495590 3.069252 1.391884 2.261317 4.437059 5.573302 3.133712 4.842505 2.549964 5.822998 3.709625 7.030296 7.328431 5.058856 8.007998 0.000000 7.033337 5.192510 5.629500 2.870999 3.576095 1.374840 1.309695 4.854577 5.767285 4.008238 5.776650 2.473702 5.457055 5.155183 8.141394 8.727642 6.486060 9.302215 2.221488 0.000000 4.379508 2.235409 3.897937 6.710000 4.555212 5.978865 7.625733 4.718891 5.074005 3.717768 4.043798 5.696962 6.270046 2.243573 4.616205 3.725195 1.435066 3.766601 5.502738 7.260084 0.000000 4.713705 1.367144 3.541896 6.264237 4.313625 5.280836 6.768571 4.753272 5.470817 3.601404 4.050750 5.222688 6.597283 2.203931 4.934010 4.246818 2.233248 4.705063 4.575384 6.548850 1.357550 0.000000 7.513298 4.444146 5.702064 4.360812 4.303957 2.190594 1.386571 5.706223 6.773580 4.278860 6.194522 3.593541 6.832090 4.909292 8.384853 8.668664 6.239356 9.342207 1.363611 2.149726 6.640074 5.657649 0.000000 4.415979 5.690098 5.443229 8.784855 6.851661 8.894149 10.871648 6.162433 6.003228 6.477285 5.157866 8.118444 7.418904 5.322855 3.908268 2.571590 4.151963 1.503513 8.755963 10.230708 3.757983 4.847082 10.036042 0.000000 5.192621 5.739427 5.766635 9.358582 7.423049 9.257991 11.123324 6.896307 6.960996 6.990830 5.753001 8.628759 8.403207 5.673582 4.496573 2.992101 4.565432 2.539851 8.927037 10.612327 3.748848 4.659702 10.156815 1.333065 0.000000 2.806577 4.738187 2.824895 2.225053 2.061484 3.824947 5.970142 1.092736 2.133407 3.400665 2.079023 2.404293 2.744508 4.106315 4.085168 5.154228 4.788094 5.656288 4.735170 4.810033 5.729437 5.657026 5.924668 6.990264 7.729238 0.000000 2.947010 4.354517 3.918918 4.618162 2.842224 5.117557 7.163911 2.174449 1.092910 2.771930 2.882126 4.070207 2.174432 3.093646 4.280786 4.622829 3.029557 4.282629 5.716612 6.171302 4.342988 4.939422 6.923059 5.307683 6.276719 3.049760 0.000000 2.445999 5.481556 3.977403 4.454170 3.421984 5.682931 7.824174 2.129729 1.090835 4.017536 2.771290 4.359906 2.155665 4.425872 3.802045 4.645309 4.451371 4.492204 6.485502 6.681155 5.570675 6.062448 7.719209 5.813080 6.865581 2.424762 1.747637 0.000000 5.237554 2.686135 4.235368 3.796167 2.102720 2.402637 3.878089 3.426130 3.961425 1.086883 4.158900 2.603767 4.162362 2.130602 6.354793 6.490665 3.342142 6.708988 2.498268 3.354574 4.286772 3.948066 3.436889 7.387892 7.800878 4.146855 3.780424 5.012098 0.000000 4.405767 3.322021 4.216647 4.122583 2.099030 3.650423 5.392729 2.751615 2.625922 1.090598 3.670491 3.154927 2.882850 2.094870 5.669063 5.826290 2.750885 5.724369 4.090541 4.602489 4.087859 4.290107 5.123616 6.476813 7.146368 3.650585 2.213981 3.678610 1.746250 0.000000 4.530213 6.298572 5.177610 3.384770 3.346728 4.850852 6.660799 2.794612 2.175081 4.161362 4.210049 3.623798 1.094119 5.266208 5.954574 6.896287 5.790894 6.892873 6.037361 5.393822 7.073287 7.280946 6.993773 8.148644 9.124151 2.545879 3.083618 2.504860 4.764008 3.754560 0.000000 4.851658 5.349693 5.149415 3.564759 2.733087 4.134025 5.822297 2.834946 2.190643 2.959134 4.304697 3.235750 1.093586 4.212706 6.307744 6.919728 4.802152 6.800123 5.172734 4.695381 6.173466 6.389414 6.066150 7.837809 8.729472 3.147429 2.560721 3.080550 3.413339 2.316198 1.765257 0.000000 4.820454 6.450454 5.840811 4.837048 4.026341 5.793424 7.570223 3.490655 2.167258 4.266097 4.756349 4.712254 1.093340 5.193780 6.229532 6.882906 5.381017 6.495192 6.805137 6.409704 6.767174 7.265747 7.782813 7.574517 8.657102 3.733954 2.501517 2.493095 4.942616 3.470575 1.769590 1.765358 0.000000 2.019342 6.082741 3.704362 6.587577 5.596651 7.671382 9.856936 4.340861 4.557590 6.187698 3.202933 6.491332 5.966880 5.697518 1.090680 2.170431 5.341143 2.782647 7.978058 8.928623 5.537275 5.970852 9.331583 4.181866 4.913739 4.537931 4.691250 3.897389 7.212243 6.362261 6.150130 6.721593 6.374162 0.000000 2.086062 5.111330 2.458472 5.813042 4.950952 6.680904 8.764471 3.988389 4.777824 5.639436 2.547058 5.666835 6.190690 5.085248 1.090400 2.172007 5.035375 3.492080 6.810263 7.963065 5.021510 5.055895 8.129363 4.731496 5.094556 4.147048 4.980922 4.449029 6.534898 6.110989 6.322629 6.740119 6.853033 1.779516 0.000000 3.383256 5.554312 4.064678 7.805278 6.388599 8.253910 10.289655 5.545907 5.947540 6.563320 4.117390 7.387450 7.474746 5.550916 2.112511 1.096008 4.933621 2.166019 8.139504 9.614430 4.472749 4.907047 9.458974 2.814743 2.914622 6.054511 5.708075 5.621899 7.482007 6.901076 7.888704 7.990560 7.923897 2.491182 2.448492 0.000000 2.753372 3.803529 2.840228 6.615838 4.954749 6.737537 8.718825 4.388612 4.933788 4.953677 3.014674 6.006698 6.435480 3.842870 2.145790 1.093018 3.320068 2.169500 6.534017 8.111275 2.854422 3.208161 7.843922 2.859096 2.975415 5.087098 4.592612 4.917702 5.814759 5.382235 6.953921 6.761487 6.987114 3.064375 2.486736 1.760277 0.000000 3.872055 3.272149 4.265130 6.178553 3.924593 5.829789 7.650469 3.842410 3.527927 3.005783 3.757255 5.252960 4.563131 2.176403 4.641490 4.140261 1.078668 3.599911 5.837351 7.012225 2.259415 3.280549 7.006475 3.948954 4.622901 4.925761 2.536773 4.059751 3.826609 2.745013 5.524016 4.545471 4.818643 5.311322 5.360949 5.146016 3.747670 0.000000 2.666111 4.754678 4.096885 6.934330 5.058803 7.287372 9.376217 4.212636 3.901943 4.856120 3.454310 6.348055 5.323735 4.029681 2.799528 2.158834 3.056072 1.097340 7.410099 8.579943 3.388276 4.412703 8.731192 2.120189 3.227141 5.041187 3.266328 3.706210 5.878194 4.748697 6.033361 5.813206 5.510074 3.135558 3.799287 3.069004 2.506803 2.665821 0.000000 3.249903 6.234620 4.989016 8.017938 6.420102 8.665967 10.814307 5.346696 5.054513 6.452323 4.398423 7.616224 6.470665 5.660480 2.730795 2.160265 4.748969 1.099013 8.827972 9.967565 4.843030 5.775483 10.177827 2.120690 3.240536 5.949067 4.647067 4.520400 7.497543 6.376621 7.014349 7.141712 6.585280 2.520732 3.741452 2.537168 3.070999 4.403159 1.742780 0.000000 5.599482 2.364664 3.690080 3.896374 2.991427 2.163941 3.320610 4.222210 5.412829 2.917510 4.314010 2.873910 5.934984 3.061299 6.328527 6.485559 4.348113 7.214594 1.076151 3.245704 4.599527 3.577297 2.237720 7.887770 7.970402 4.667341 5.441084 6.268286 2.514595 3.979128 6.248916 5.400796 6.901033 7.332920 6.103384 7.252642 5.623886 5.237193 6.696574 8.089570 0.000000 7.302152 6.017581 6.138764 2.770584 3.916449 2.145993 2.139145 5.020315 5.781831 4.507505 6.123889 2.747807 5.225026 5.802292 8.494589 9.208607 7.080673 9.726574 3.248680 1.078619 7.982464 7.382116 3.204741 10.741473 11.228377 4.814465 6.308296 6.644842 3.971771 4.918120 5.002303 4.485572 6.130064 9.186436 8.350600 10.121112 8.692716 7.483555 8.963420 10.302056 4.224029 0.000000 4.852817 3.275946 4.652890 7.706978 5.556458 7.053582 8.692339 5.565779 5.790354 4.740012 4.766393 6.731087 7.045134 3.289294 4.845875 3.675056 2.257991 3.511563 6.561176 8.338308 1.078316 2.178788 7.680143 3.096492 2.888816 6.568503 4.992673 6.154713 5.332862 5.002410 7.875480 7.030799 7.442773 5.674396 5.328241 4.256160 2.914770 2.744552 3.339888 4.587129 5.633311 9.054541 0.000000 5.434608 2.079207 4.022372 6.850130 5.098428 5.759773 7.054416 5.580201 6.433750 4.500747 4.753795 5.844724 7.568571 3.198712 5.449758 4.709533 3.304103 5.350402 4.863076 6.984381 2.242801 1.078175 5.826849 5.379984 4.943111 6.394515 5.968119 6.992404 4.716263 5.278905 8.190978 7.348676 8.283254 6.508171 5.404500 5.175887 3.619966 4.335910 5.230868 6.423592 3.809293 7.891657 2.746107 0.000000 8.292532 4.822623 6.378042 5.403532 5.234986 3.246707 2.158296 6.629747 7.708076 5.059659 6.981513 4.621920 7.832373 5.480063 9.061994 9.224032 6.748784 9.925890 2.196507 3.174001 6.970439 5.889812 1.079199 10.504678 10.503433 6.901457 7.776913 8.655229 4.183582 5.920852 8.041235 7.052727 8.763613 10.052798 8.771897 9.957357 8.325759 7.583805 9.364791 10.819050 2.754190 4.192720 7.960180 5.894619 0.000000 5.063357 6.349385 6.281859 9.373879 7.379085 9.484341 11.450113 6.679734 6.282302 6.899313 5.857001 8.694026 7.595512 5.819797 4.728865 3.534588 4.548216 2.193179 9.404010 10.784572 4.329407 5.553284 10.665215 1.089522 2.084764 7.537885 5.493691 6.071265 7.807722 6.736199 8.390400 8.024781 7.598857 4.870978 5.643541 3.824202 3.866152 4.114329 2.499677 2.487817 8.584607 11.250326 3.629271 6.164377 11.152043 0.000000 6.242920 6.420221 6.767808 10.314371 8.307221 10.081431 11.866607 7.858817 7.860782 7.745181 6.771983 9.528177 9.258256 6.384337 5.580546 4.077724 5.213370 3.516451 9.677865 11.419125 4.312979 5.248199 10.857633 2.108371 1.085648 8.732016 7.099756 7.801121 8.495558 7.860623 10.033725 9.538148 9.456305 5.966903 6.171483 3.944132 4.009420 5.232968 4.115456 4.126019 8.708925 12.066531 3.308553 5.454581 11.137966 2.410310 0.000000 5.035658 5.395189 5.277073 9.043801 7.224944 8.916075 10.744747 6.752174 7.053279 6.903041 5.470046 8.336840 8.535405 5.556208 4.188952 2.693249 4.637780 2.838024 8.505993 10.282589 3.654291 4.277010 9.724676 2.124977 1.085332 7.524155 6.477743 6.989103 7.673235 7.219155 9.181188 8.836128 8.916227 4.733835 4.574285 2.429288 2.485938 4.919766 3.589664 3.613246 7.506966 10.945389 2.926035 4.381443 10.030318 3.072986 1.845025 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4012144 0.1433224 0.1234524 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= 1.46D-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= 702 702 702 702 702 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1165.28927269751 -1165.28927270 1 1.160433013362e+03 -7.388018567551e+03 2.726485478448e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4954521600 LenX= 4953476932 LenY= 4952967850 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 5.0346 246.26 0.0056 0.000 92 93 0.69573 -1165.10425287 2 Singlet-A 5.2029 238.30 0.0948 0.000 91 93 0.67954 3 Singlet-A 5.4174 228.86 0.0823 0.000 92 94 0.61771 92 95 -0.31496 4 Singlet-A 5.6935 217.76 0.0201 0.000 91 94 0.67829 92 95 0.12293 5 Singlet-A 5.7699 214.88 0.1660 0.000 87 93 0.14131 88 93 0.10188 89 93 -0.26253 91 94 -0.10761 92 94 0.22277 92 95 0.53425 92 97 0.11160 6 Singlet-A 5.8170 213.14 0.0649 0.000 83 93 -0.14421 84 93 -0.12997 86 94 0.12898 86 95 -0.11519 87 93 0.33202 88 93 0.34439 89 93 -0.16276 89 94 -0.12289 89 95 0.10739 92 94 -0.16550 92 95 -0.22444 7 Singlet-A 5.8507 211.91 0.0037 0.000 83 93 0.10879 85 93 0.10963 85 94 0.13515 85 95 -0.13152 86 93 0.16239 86 94 0.17059 86 95 -0.16253 87 93 -0.22144 88 93 -0.13901 88 94 0.15599 88 95 -0.12956 89 93 -0.10167 89 94 -0.21154 89 95 0.16234 91 94 0.10057 92 96 0.15197 92 97 0.26996 8 Singlet-A 5.8570 211.68 0.0114 0.000 89 93 0.13039 89 94 0.13022 92 96 0.30945 92 97 0.50005 92 100 -0.12026 9 Singlet-A 5.9305 209.06 0.0126 0.000 92 96 0.59860 92 97 -0.33272 10 Singlet-A 5.9702 207.67 0.0003 0.000 90 93 0.68491 90 94 0.16496 PT71801.500S Wed Jan 12 13:36:24 2022 GINC-DEPAZ14 PAULAPLA 12-Jan-2022 0 Electronic spectrum pefurazoate CONF886 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1165.2892727 RMSD=3.849e-09 PG=C01 [X(C18H23N3O4)] 0 0.8551630157 -1.8423645499 1.8308739395 0 -1.1448360633 -0.1222012128 -1.7946536447 0 1.2765820214 -1.2478171586 -0.3022343277 0 2.735732671 2.3410258513 0.2847012582 0 0.6462561452 1.4049180335 0.2837860302 0 1.3309926783 2.9038529322 -1.4247415009 0 1.4564481019 4.5630558616 -2.893854994 0 1.005617385 0.4846820966 1.3753637248 0 0.2035206799 0.7135310736 2.6650541618 0 -0.7929169302 1.5487737045 -0.0400933016 0 1.0284714749 -0.9568137182 0.8479412995 0 1.6283117788 2.1950459232 -0.2160475754 0 0.354586704 2.1410212588 3.1930385397 0 -1.4352998372 0.2975115851 -0.522952649 0 1.0078450178 -3.2628835208 1.516209129 0 -0.2847982494 -3.8670325249 0.9951291436 0 -2.2981478567 -0.5776903584 0.0618878212 0 -1.4404434776 -3.7456115251 1.9891866055 0 0.7747510387 2.4260003659 -2.6077853331 0 1.7400974116 4.1933226291 -1.6698688014 0 -2.5579063261 -1.6074012983 -0.9033241001 0 -1.8298176068 -1.2868171849 -2.0033485739 0 0.8632295378 3.4611809022 -3.4909660375 0 -2.7261268573 -4.4146946437 1.5893135234 0 -2.9683550093 -5.0762871121 0.4576408195 0 2.0549488951 0.6848005555 1.6054261018 0 -0.8491531757 0.4638941835 2.5100973298 0 0.5798414549 0.0078493887 3.4068877884 0 -0.9119755878 2.3484315174 -0.7665137403 0 -1.3184695469 1.8652748919 0.8615864587 0 1.4042803168 2.3731218066 3.3964323313 0 -0.0169367184 2.885462472 2.4833152382 0 -0.2048166076 2.2628134063 4.1245035198 0 1.3002248478 -3.7057964209 2.469060387 0 1.8220928524 -3.3765999009 0.7999401404 0 -0.0764589354 -4.92270536 0.7868410156 0 -0.5465970018 -3.3980751789 0.0431685769 0 -2.6949106573 -0.5012277002 1.0620167065 0 -1.650274901 -2.6852098866 2.1780636772 0 -1.1311175218 -4.152535283 2.962100246 0 0.4037676151 1.419830963 -2.6977589455 0 2.2192113631 4.7878203272 -0.9080017035 0 -3.1859319099 -2.4752955686 -0.7804061339 0 -1.693604375 -1.7485556975 -2.9680791074 0 0.544743689 3.4784701584 -4.521955428 0 -3.5285399283 -4.3283776863 2.32125728 0 -3.9401717913 -5.521433378 0.2677790816 0 -2.2212285624 -5.1990833717 -0.3199638001 Gaussian 16 12-Jan-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 138 C1[X(C18H23N3O4)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 322.2102999999998 AuxInfo=1/0/N:25,13,24,9,18,16,21,17,23,19,15,22,10,20,14,8,11,12,7,6,5,3,4,2,1/CRV:1.3,3.3,7.3,8.3,9.3,10.3,12.3,14.3,15.3,17.3,18.3,19.2,22.1,23.1/rA:48OOO1O1NNN2CCCC3C3CC3CCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s8;s5;s1s3s8;s4s5s6;s9;s2s10;s1;s15;s14;s16;s6;s6s7;s17;s2s21;s7s19;s18;s24;s8;s9;s9;s10;s10;s13;s13;s13;s15;s15;s16;s16;s17;s18;s18;s19;s20;s21;s22;s23;s24;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/pefurazoate/octanol/CONF886/o #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-O 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point pefurazoate CONF886 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1332 A 1182 A 1182 1703 1332 92 92 2335.8683481941 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 -0.0599864354 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 4.483682 0.000000 2.254159 3.059018 0.000000 4.840242 5.044801 3.918343 0.000000 3.603050 3.140066 2.788859 2.289587 0.000000 5.775121 3.927285 4.301087 2.283038 2.373760 0.000000 7.982106 5.470517 6.365147 4.083774 4.552763 2.219682 0.000000 2.375978 3.878372 2.426790 2.762038 1.472249 3.714680 5.921369 0.000000 2.766423 4.733446 3.715259 3.837567 2.518823 4.774425 6.876783 1.535914 0.000000 4.209098 2.448364 3.488906 3.631050 1.482164 2.874801 4.721175 2.523992 3.001390 0.000000 1.334314 3.521811 1.212083 3.756025 2.458076 4.490140 6.682302 1.535124 2.602402 3.222426 0.000000 4.592203 3.943600 3.461856 1.224108 1.355938 1.432392 3.578779 2.417785 3.539161 2.512166 3.380251 0.000000 4.239508 5.678690 4.954920 3.764078 3.015074 4.781127 6.643088 2.543864 1.529482 3.481474 3.943372 3.639665 0.000000 3.919922 1.370311 3.129067 4.714421 2.491998 3.906227 5.672588 3.097856 3.608627 1.487100 3.085912 3.616703 4.517833 0.000000 1.462942 5.045764 2.727535 5.992162 4.841279 6.839755 8.994178 3.750212 4.216474 5.368134 2.401034 5.759747 5.695673 4.775306 0.000000 2.469263 4.748296 3.313812 6.940339 5.400586 7.369630 9.445768 4.554906 4.899864 5.537222 3.196203 6.471146 6.429333 4.579482 1.519028 0.000000 3.830415 2.232565 3.655181 5.823101 3.556612 5.244223 7.018595 3.710622 3.834328 2.607292 3.439188 4.814810 4.922652 1.361074 4.500545 3.967907 0.000000 2.986172 5.247279 4.344170 7.575808 5.812974 7.971897 10.063301 4.924975 4.800351 5.706819 3.895558 7.040719 6.270872 4.760012 2.539852 1.529186 3.806030 0.000000 6.158498 3.292314 4.366272 3.495590 3.069252 1.391884 2.261317 4.437059 5.573302 3.133712 4.842505 2.549964 5.822998 3.709625 7.030296 7.328431 5.058856 8.007998 0.000000 7.033337 5.192510 5.629500 2.870999 3.576095 1.374840 1.309695 4.854577 5.767285 4.008238 5.776650 2.473702 5.457055 5.155183 8.141394 8.727642 6.486060 9.302215 2.221488 0.000000 4.379508 2.235409 3.897937 6.710000 4.555212 5.978865 7.625733 4.718891 5.074005 3.717768 4.043798 5.696962 6.270046 2.243573 4.616205 3.725195 1.435066 3.766601 5.502738 7.260084 0.000000 4.713705 1.367144 3.541896 6.264237 4.313625 5.280836 6.768571 4.753272 5.470817 3.601404 4.050750 5.222688 6.597283 2.203931 4.934010 4.246818 2.233248 4.705063 4.575384 6.548850 1.357550 0.000000 7.513298 4.444146 5.702064 4.360812 4.303957 2.190594 1.386571 5.706223 6.773580 4.278860 6.194522 3.593541 6.832090 4.909292 8.384853 8.668664 6.239356 9.342207 1.363611 2.149726 6.640074 5.657649 0.000000 4.415979 5.690098 5.443229 8.784855 6.851661 8.894149 10.871648 6.162433 6.003228 6.477285 5.157866 8.118444 7.418904 5.322855 3.908268 2.571590 4.151963 1.503513 8.755963 10.230708 3.757983 4.847082 10.036042 0.000000 5.192621 5.739427 5.766635 9.358582 7.423049 9.257991 11.123324 6.896307 6.960996 6.990830 5.753001 8.628759 8.403207 5.673582 4.496573 2.992101 4.565432 2.539851 8.927037 10.612327 3.748848 4.659702 10.156815 1.333065 0.000000 2.806577 4.738187 2.824895 2.225053 2.061484 3.824947 5.970142 1.092736 2.133407 3.400665 2.079023 2.404293 2.744508 4.106315 4.085168 5.154228 4.788094 5.656288 4.735170 4.810033 5.729437 5.657026 5.924668 6.990264 7.729238 0.000000 2.947010 4.354517 3.918918 4.618162 2.842224 5.117557 7.163911 2.174449 1.092910 2.771930 2.882126 4.070207 2.174432 3.093646 4.280786 4.622829 3.029557 4.282629 5.716612 6.171302 4.342988 4.939422 6.923059 5.307683 6.276719 3.049760 0.000000 2.445999 5.481556 3.977403 4.454170 3.421984 5.682931 7.824174 2.129729 1.090835 4.017536 2.771290 4.359906 2.155665 4.425872 3.802045 4.645309 4.451371 4.492204 6.485502 6.681155 5.570675 6.062448 7.719209 5.813080 6.865581 2.424762 1.747637 0.000000 5.237554 2.686135 4.235368 3.796167 2.102720 2.402637 3.878089 3.426130 3.961425 1.086883 4.158900 2.603767 4.162362 2.130602 6.354793 6.490665 3.342142 6.708988 2.498268 3.354574 4.286772 3.948066 3.436889 7.387892 7.800878 4.146855 3.780424 5.012098 0.000000 4.405767 3.322021 4.216647 4.122583 2.099030 3.650423 5.392729 2.751615 2.625922 1.090598 3.670491 3.154927 2.882850 2.094870 5.669063 5.826290 2.750885 5.724369 4.090541 4.602489 4.087859 4.290107 5.123616 6.476813 7.146368 3.650585 2.213981 3.678610 1.746250 0.000000 4.530213 6.298572 5.177610 3.384770 3.346728 4.850852 6.660799 2.794612 2.175081 4.161362 4.210049 3.623798 1.094119 5.266208 5.954574 6.896287 5.790894 6.892873 6.037361 5.393822 7.073287 7.280946 6.993773 8.148644 9.124151 2.545879 3.083618 2.504860 4.764008 3.754560 0.000000 4.851658 5.349693 5.149415 3.564759 2.733087 4.134025 5.822297 2.834946 2.190643 2.959134 4.304697 3.235750 1.093586 4.212706 6.307744 6.919728 4.802152 6.800123 5.172734 4.695381 6.173466 6.389414 6.066150 7.837809 8.729472 3.147429 2.560721 3.080550 3.413339 2.316198 1.765257 0.000000 4.820454 6.450454 5.840811 4.837048 4.026341 5.793424 7.570223 3.490655 2.167258 4.266097 4.756349 4.712254 1.093340 5.193780 6.229532 6.882906 5.381017 6.495192 6.805137 6.409704 6.767174 7.265747 7.782813 7.574517 8.657102 3.733954 2.501517 2.493095 4.942616 3.470575 1.769590 1.765358 0.000000 2.019342 6.082741 3.704362 6.587577 5.596651 7.671382 9.856936 4.340861 4.557590 6.187698 3.202933 6.491332 5.966880 5.697518 1.090680 2.170431 5.341143 2.782647 7.978058 8.928623 5.537275 5.970852 9.331583 4.181866 4.913739 4.537931 4.691250 3.897389 7.212243 6.362261 6.150130 6.721593 6.374162 0.000000 2.086062 5.111330 2.458472 5.813042 4.950952 6.680904 8.764471 3.988389 4.777824 5.639436 2.547058 5.666835 6.190690 5.085248 1.090400 2.172007 5.035375 3.492080 6.810263 7.963065 5.021510 5.055895 8.129363 4.731496 5.094556 4.147048 4.980922 4.449029 6.534898 6.110989 6.322629 6.740119 6.853033 1.779516 0.000000 3.383256 5.554312 4.064678 7.805278 6.388599 8.253910 10.289655 5.545907 5.947540 6.563320 4.117390 7.387450 7.474746 5.550916 2.112511 1.096008 4.933621 2.166019 8.139504 9.614430 4.472749 4.907047 9.458974 2.814743 2.914622 6.054511 5.708075 5.621899 7.482007 6.901076 7.888704 7.990560 7.923897 2.491182 2.448492 0.000000 2.753372 3.803529 2.840228 6.615838 4.954749 6.737537 8.718825 4.388612 4.933788 4.953677 3.014674 6.006698 6.435480 3.842870 2.145790 1.093018 3.320068 2.169500 6.534017 8.111275 2.854422 3.208161 7.843922 2.859096 2.975415 5.087098 4.592612 4.917702 5.814759 5.382235 6.953921 6.761487 6.987114 3.064375 2.486736 1.760277 0.000000 3.872055 3.272149 4.265130 6.178553 3.924593 5.829789 7.650469 3.842410 3.527927 3.005783 3.757255 5.252960 4.563131 2.176403 4.641490 4.140261 1.078668 3.599911 5.837351 7.012225 2.259415 3.280549 7.006475 3.948954 4.622901 4.925761 2.536773 4.059751 3.826609 2.745013 5.524016 4.545471 4.818643 5.311322 5.360949 5.146016 3.747670 0.000000 2.666111 4.754678 4.096885 6.934330 5.058803 7.287372 9.376217 4.212636 3.901943 4.856120 3.454310 6.348055 5.323735 4.029681 2.799528 2.158834 3.056072 1.097340 7.410099 8.579943 3.388276 4.412703 8.731192 2.120189 3.227141 5.041187 3.266328 3.706210 5.878194 4.748697 6.033361 5.813206 5.510074 3.135558 3.799287 3.069004 2.506803 2.665821 0.000000 3.249903 6.234620 4.989016 8.017938 6.420102 8.665967 10.814307 5.346696 5.054513 6.452323 4.398423 7.616224 6.470665 5.660480 2.730795 2.160265 4.748969 1.099013 8.827972 9.967565 4.843030 5.775483 10.177827 2.120690 3.240536 5.949067 4.647067 4.520400 7.497543 6.376621 7.014349 7.141712 6.585280 2.520732 3.741452 2.537168 3.070999 4.403159 1.742780 0.000000 5.599482 2.364664 3.690080 3.896374 2.991427 2.163941 3.320610 4.222210 5.412829 2.917510 4.314010 2.873910 5.934984 3.061299 6.328527 6.485559 4.348113 7.214594 1.076151 3.245704 4.599527 3.577297 2.237720 7.887770 7.970402 4.667341 5.441084 6.268286 2.514595 3.979128 6.248916 5.400796 6.901033 7.332920 6.103384 7.252642 5.623886 5.237193 6.696574 8.089570 0.000000 7.302152 6.017581 6.138764 2.770584 3.916449 2.145993 2.139145 5.020315 5.781831 4.507505 6.123889 2.747807 5.225026 5.802292 8.494589 9.208607 7.080673 9.726574 3.248680 1.078619 7.982464 7.382116 3.204741 10.741473 11.228377 4.814465 6.308296 6.644842 3.971771 4.918120 5.002303 4.485572 6.130064 9.186436 8.350600 10.121112 8.692716 7.483555 8.963420 10.302056 4.224029 0.000000 4.852817 3.275946 4.652890 7.706978 5.556458 7.053582 8.692339 5.565779 5.790354 4.740012 4.766393 6.731087 7.045134 3.289294 4.845875 3.675056 2.257991 3.511563 6.561176 8.338308 1.078316 2.178788 7.680143 3.096492 2.888816 6.568503 4.992673 6.154713 5.332862 5.002410 7.875480 7.030799 7.442773 5.674396 5.328241 4.256160 2.914770 2.744552 3.339888 4.587129 5.633311 9.054541 0.000000 5.434608 2.079207 4.022372 6.850130 5.098428 5.759773 7.054416 5.580201 6.433750 4.500747 4.753795 5.844724 7.568571 3.198712 5.449758 4.709533 3.304103 5.350402 4.863076 6.984381 2.242801 1.078175 5.826849 5.379984 4.943111 6.394515 5.968119 6.992404 4.716263 5.278905 8.190978 7.348676 8.283254 6.508171 5.404500 5.175887 3.619966 4.335910 5.230868 6.423592 3.809293 7.891657 2.746107 0.000000 8.292532 4.822623 6.378042 5.403532 5.234986 3.246707 2.158296 6.629747 7.708076 5.059659 6.981513 4.621920 7.832373 5.480063 9.061994 9.224032 6.748784 9.925890 2.196507 3.174001 6.970439 5.889812 1.079199 10.504678 10.503433 6.901457 7.776913 8.655229 4.183582 5.920852 8.041235 7.052727 8.763613 10.052798 8.771897 9.957357 8.325759 7.583805 9.364791 10.819050 2.754190 4.192720 7.960180 5.894619 0.000000 5.063357 6.349385 6.281859 9.373879 7.379085 9.484341 11.450113 6.679734 6.282302 6.899313 5.857001 8.694026 7.595512 5.819797 4.728865 3.534588 4.548216 2.193179 9.404010 10.784572 4.329407 5.553284 10.665215 1.089522 2.084764 7.537885 5.493691 6.071265 7.807722 6.736199 8.390400 8.024781 7.598857 4.870978 5.643541 3.824202 3.866152 4.114329 2.499677 2.487817 8.584607 11.250326 3.629271 6.164377 11.152043 0.000000 6.242920 6.420221 6.767808 10.314371 8.307221 10.081431 11.866607 7.858817 7.860782 7.745181 6.771983 9.528177 9.258256 6.384337 5.580546 4.077724 5.213370 3.516451 9.677865 11.419125 4.312979 5.248199 10.857633 2.108371 1.085648 8.732016 7.099756 7.801121 8.495558 7.860623 10.033725 9.538148 9.456305 5.966903 6.171483 3.944132 4.009420 5.232968 4.115456 4.126019 8.708925 12.066531 3.308553 5.454581 11.137966 2.410310 0.000000 5.035658 5.395189 5.277073 9.043801 7.224944 8.916075 10.744747 6.752174 7.053279 6.903041 5.470046 8.336840 8.535405 5.556208 4.188952 2.693249 4.637780 2.838024 8.505993 10.282589 3.654291 4.277010 9.724676 2.124977 1.085332 7.524155 6.477743 6.989103 7.673235 7.219155 9.181188 8.836128 8.916227 4.733835 4.574285 2.429288 2.485938 4.919766 3.589664 3.613246 7.506966 10.945389 2.926035 4.381443 10.030318 3.072986 1.845025 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4012144 0.1433224 0.1234524 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= 1.48D-06 NBF= 1182 NBsUse= 1180 1.00D-06 EigRej= 9.75D-07 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 -1165.29559782651 -1165.36817839985 -0.072580573330 -1165.36820780510 -0.000029405259 -1165.36849829917 -0.000290494070 -1165.36853929202 -0.000040992841 -1165.36854485052 -0.000005558506 -1165.36854517553 -0.000000325011 -1165.36854521169 -0.000000036158 -1165.36854521443 -0.000000002735 -1165.36854521498 -0.000000000553 -1165.36854521486 0.000000000114 -1165.36854521 11 1.160084511239e+03 -7.388118625420e+03 2.726854765921e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4954521600 LenX= 4950923584 LenY= 4949148028 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT54894.600S Wed Jan 12 14:09:10 2022 GINC-DEPAZ14 PAULAPLA 12-Jan-2022 0 Single Point pefurazoate CONF886 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1165.3685452 RMSD=3.027e-09 Dipole=-2.4003752,-2.3473936,2.3048496 Quadrupole=-3.229616,-5.1237952,8.3534112,-10.6134258,5.1614055,11.0757902 PG=C01 [X(C18H23N3O4)] 0 0.8551630157 -1.8423645499 1.8308739395 0 -1.1448360633 -0.1222012128 -1.7946536447 0 1.2765820214 -1.2478171586 -0.3022343277 0 2.735732671 2.3410258513 0.2847012582 0 0.6462561452 1.4049180335 0.2837860302 0 1.3309926783 2.9038529322 -1.4247415009 0 1.4564481019 4.5630558616 -2.893854994 0 1.005617385 0.4846820966 1.3753637248 0 0.2035206799 0.7135310736 2.6650541618 0 -0.7929169302 1.5487737045 -0.0400933016 0 1.0284714749 -0.9568137182 0.8479412995 0 1.6283117788 2.1950459232 -0.2160475754 0 0.354586704 2.1410212588 3.1930385397 0 -1.4352998372 0.2975115851 -0.522952649 0 1.0078450178 -3.2628835208 1.516209129 0 -0.2847982494 -3.8670325249 0.9951291436 0 -2.2981478567 -0.5776903584 0.0618878212 0 -1.4404434776 -3.7456115251 1.9891866055 0 0.7747510387 2.4260003659 -2.6077853331 0 1.7400974116 4.1933226291 -1.6698688014 0 -2.5579063261 -1.6074012983 -0.9033241001 0 -1.8298176068 -1.2868171849 -2.0033485739 0 0.8632295378 3.4611809022 -3.4909660375 0 -2.7261268573 -4.4146946437 1.5893135234 0 -2.9683550093 -5.0762871121 0.4576408195 0 2.0549488951 0.6848005555 1.6054261018 0 -0.8491531757 0.4638941835 2.5100973298 0 0.5798414549 0.0078493887 3.4068877884 0 -0.9119755878 2.3484315174 -0.7665137403 0 -1.3184695469 1.8652748919 0.8615864587 0 1.4042803168 2.3731218066 3.3964323313 0 -0.0169367184 2.885462472 2.4833152382 0 -0.2048166076 2.2628134063 4.1245035198 0 1.3002248478 -3.7057964209 2.469060387 0 1.8220928524 -3.3765999009 0.7999401404 0 -0.0764589354 -4.92270536 0.7868410156 0 -0.5465970018 -3.3980751789 0.0431685769 0 -2.6949106573 -0.5012277002 1.0620167065 0 -1.650274901 -2.6852098866 2.1780636772 0 -1.1311175218 -4.152535283 2.962100246 0 0.4037676151 1.419830963 -2.6977589455 0 2.2192113631 4.7878203272 -0.9080017035 0 -3.1859319099 -2.4752955686 -0.7804061339 0 -1.693604375 -1.7485556975 -2.9680791074 0 0.544743689 3.4784701584 -4.521955428 0 -3.5285399283 -4.3283776863 2.32125728 0 -3.9401717913 -5.521433378 0.2677790816 0 -2.2212285624 -5.1990833717 -0.3199638001