Gaussian 16 GINC-DEPAZ19 PAULAPLA Optimization pefurazoate CONF11 octanol EM64L-G16RevC.01 11-Jan-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 48 48 92 92 688 (5D, 7F) 6-311+G(d,p) 138 138 C1[X(C18H23N3O4)] C1[X(C18H23N3O4)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 322.2102999999998 0 1 AuxInfo=1/0/N:25,13,24,9,18,16,21,17,23,19,15,22,10,20,14,8,11,12,7,6,5,3,4,2,1/CRV:1.3,3.3,7.3,8.3,9.3,10.3,12.3,14.3,15.3,17.3,18.3,19.2,22.1,23.1/rA:48OOO1O1NNN2CCCC3C3CC3CCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s8;s5;s1s3s8;s4s5s6;s9;s2s10;s1;s15;s14;s16;s6;s6s7;s17;s2s21;s7s19;s18;s24;s8;s9;s9;s10;s10;s13;s13;s13;s15;s15;s16;s16;s17;s18;s18;s19;s20;s21;s22;s23;s24;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-3048786/Gau-28683.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-3048786/" chk=/home/paulapla/almacen/ADAMA/censo_results/pefurazoate/octanol/CONF11/opt-b #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 CONF11 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 1.3217 1.435 1.3536 1.3454 1.2028 1.2095 1.4657 1.4629 1.3578 1.413 1.3786 1.363 1.2979 1.372 1.5218 1.5309 1.0917 1.5203 1.0906 1.0911 1.4899 1.0875 1.0897 1.0899 1.0914 1.0911 1.3568 1.5112 1.0925 1.0925 1.5296 1.0938 1.0935 1.426 1.078 1.4953 1.0958 1.0922 1.3571 1.0766 1.0789 1.3533 1.078 1.0784 1.0786 1.3279 1.0876 1.0831 1.0848 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 11 14 8 8 10 12 12 19 20 5 5 5 9 9 11 8 8 8 13 13 27 5 5 5 14 14 29 1 1 3 4 4 5 9 9 9 31 31 32 2 2 10 1 1 1 16 16 34 15 15 15 18 18 36 14 14 21 16 16 16 24 24 39 6 6 23 6 6 7 17 17 22 2 2 21 7 7 19 18 18 25 24 24 47 1 2 5 5 5 6 6 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 15 22 10 12 12 19 20 20 23 9 11 26 11 26 26 13 27 28 27 28 28 14 29 30 29 30 30 3 8 8 5 6 6 31 32 33 32 33 33 10 17 17 16 34 35 34 35 35 18 36 37 36 37 37 21 38 38 24 39 40 39 40 40 23 41 41 7 42 42 22 43 43 21 44 44 19 45 45 25 46 46 47 48 48 119.07 107.8546 116.4376 121.8377 116.0558 128.8798 124.1705 106.8657 105.852 113.2852 109.8475 108.6108 112.8298 106.7592 105.0452 112.6143 111.6156 106.9795 110.5795 109.0508 105.6659 114.3473 108.0713 108.333 110.3489 109.4518 105.9305 124.759 109.9227 125.2414 125.0623 119.0935 115.7928 110.3301 111.4419 112.7282 107.2407 107.1789 107.6675 117.1346 109.5319 133.3205 108.0044 108.838 110.0689 111.0229 110.8143 108.0768 113.6023 109.8893 106.9213 110.4463 109.5065 106.1483 106.396 126.1255 127.4772 111.924 108.415 110.8019 109.1424 109.7046 106.6923 105.2309 122.8811 131.8086 111.5356 122.309 126.1424 105.9754 127.5397 126.4847 110.2391 116.7646 132.9936 110.503 121.9418 127.5533 125.0848 115.9335 118.9798 121.2907 122.043 116.6662 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 15 15 11 11 11 22 22 14 14 10 10 10 12 12 12 8 8 8 12 12 12 8 8 10 10 19 19 20 20 12 12 20 20 12 12 19 19 23 23 20 20 5 5 5 11 11 11 26 26 26 5 5 9 9 26 26 8 8 8 27 27 27 28 28 28 5 5 29 29 30 30 2 2 10 10 1 1 1 34 34 34 35 35 35 15 15 15 36 36 36 37 37 37 14 14 38 38 16 16 39 39 40 40 6 6 41 41 17 17 43 43 18 18 46 46 1 1 1 1 1 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 19 19 19 19 21 21 21 21 24 24 24 24 11 11 15 15 15 14 14 22 22 8 8 8 8 8 8 10 10 10 10 10 10 12 12 12 12 12 12 12 12 19 19 19 19 20 20 20 20 20 20 23 23 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 17 17 17 17 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 21 21 21 21 24 24 24 24 24 24 23 23 23 23 22 22 22 22 25 25 25 25 3 8 16 34 35 10 17 21 44 9 11 26 9 11 26 14 29 30 14 29 30 4 6 4 6 4 5 4 5 23 41 23 41 7 42 7 42 6 42 19 45 13 27 28 13 27 28 13 27 28 1 3 1 3 1 3 31 32 33 31 32 33 31 32 33 2 17 2 17 2 17 21 38 21 38 18 36 37 18 36 37 18 36 37 24 39 40 24 39 40 24 39 40 22 43 22 43 25 46 25 46 25 46 7 45 7 45 2 44 2 44 47 48 47 48 3.3183 -179.7351 -167.471 71.9023 -46.3716 -178.2818 0.58 -0.5006 -179.9741 -51.5658 75.6212 -170.0009 156.0385 -76.7745 37.6034 -62.038 174.6541 60.3066 91.9741 -31.3338 -145.6813 143.998 -38.6435 -8.496 168.8625 138.7672 -38.7586 -37.4518 145.0224 -177.288 -0.1791 -0.5563 176.5526 178.0292 -3.2092 1.1041 179.8657 -1.1552 -179.8591 0.7845 -178.75 -57.7882 67.2865 -177.5832 176.6056 -58.3198 56.8106 61.7135 -173.2119 -58.0815 55.7763 -127.2952 -176.7824 0.1461 -60.8622 116.0663 -179.0271 -60.0086 61.1912 55.3348 174.3533 -64.4469 -60.4379 58.5806 179.7804 107.908 -70.6176 -130.0209 51.4536 -13.8248 167.6497 -0.4323 179.958 178.1754 -1.4343 67.2837 -57.013 -171.798 -173.4653 62.238 -52.547 -53.3509 -177.6476 67.5674 176.981 56.5458 -60.2191 -59.024 -179.4592 63.7759 57.5252 -62.91 -179.6749 0.1244 179.9341 179.7272 -0.4631 120.2037 -59.2976 -119.7856 60.7131 -3.217 177.2817 -0.1236 179.3781 -176.8659 2.6359 0.2303 179.5876 -179.5821 -0.2247 -179.7159 0.3385 -0.2286 179.8258 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2400.3549038242 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= 1.50D-06 NBF= 688 NBsUse= 688 1.00D-06 EigRej= -1.00D+00 NBFU= 688 Berny optimization. local minimum Step number 19 out of a maximum of 258 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00278 0.00383 0.00428 0.00485 0.00550 0.00706 0.00727 0.00916 0.01028 0.01455 0.01680 0.01734 0.01811 0.02086 0.02111 0.02250 0.02283 0.02356 0.02421 0.02470 0.02519 0.02556 0.02586 0.02641 0.02828 0.03049 0.03067 0.03430 0.03633 0.03980 0.04084 0.04793 0.04923 0.04927 0.05100 0.05367 0.05498 0.05567 0.05624 0.05722 0.05828 0.05973 0.06118 0.06675 0.07172 0.08406 0.08482 0.08558 0.09381 0.10330 0.11391 0.12328 0.12486 0.12891 0.13616 0.13870 0.15108 0.15870 0.15993 0.15998 0.15999 0.16002 0.16016 0.16018 0.16047 0.16094 0.16126 0.16334 0.19160 0.20751 0.21743 0.21974 0.22037 0.22196 0.22874 0.22998 0.23433 0.23692 0.23864 0.24089 0.24616 0.24974 0.25098 0.25641 0.25971 0.28784 0.29407 0.29790 0.30853 0.31095 0.31925 0.32634 0.33015 0.33439 0.34131 0.34393 0.34432 0.34463 0.34561 0.34626 0.34655 0.34701 0.34771 0.34830 0.34888 0.35018 0.35086 0.35245 0.35303 0.35460 0.35677 0.35699 0.36134 0.36166 0.36196 0.36237 0.36251 0.36496 0.36887 0.39719 0.40715 0.44351 0.45342 0.46812 0.47088 0.48150 0.50921 0.51062 0.53180 0.54809 0.55888 0.58516 0.60490 0.62046 0.65338 0.88239 1.00031 1.02717 -6.47995758e-09 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 2.51760 2.75763 2.59802 2.57953 2.29000 2.30888 2.80312 2.80070 2.57424 2.69949 2.63072 2.59767 2.47482 2.62136 2.88924 2.90986 2.05802 2.88755 2.06395 2.06502 2.82000 2.05505 2.05774 2.06589 2.06783 2.06645 2.57324 2.86164 2.06261 2.06502 2.90618 2.06963 2.07036 2.70928 2.03842 2.83768 2.07593 2.06647 2.57674 2.03436 2.03742 2.56833 2.03950 2.03727 2.03943 2.51901 2.06044 2.05204 2.05324 2.05647 1.87283 2.04556 2.13671 2.01905 2.25478 2.15887 1.86460 1.84600 1.98022 1.92171 1.88152 1.95876 1.88742 1.82564 1.97085 1.92385 1.85946 1.93777 1.91761 1.84868 1.99670 1.86809 1.88719 1.92404 1.90517 1.87878 2.17261 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-0.00004 0.00007 0.00008 0.00008 0.00003 0.00002 0.00005 -0.00007 -0.00008 -0.00006 -0.00007 -0.00005 0.00003 0.00005 0.00011 0.00009 0.00012 0.00010 -0.00007 -0.00007 -0.00008 -0.00008 0.00010 0.00003 0.00012 0.00004 -0.00010 -0.00002 0.00004 0.00002 0.00002 0.00003 0.00002 0.00001 0.00003 0.00001 -0.00000 0.00001 -0.00000 0.00006 0.00010 0.00007 0.00012 0.00009 0.00013 -0.00011 -0.00011 -0.00012 -0.00014 -0.00014 -0.00015 -0.00011 -0.00010 -0.00011 -0.00001 -0.00004 -0.00002 -0.00004 -0.00003 -0.00006 -0.00002 -0.00001 0.00001 0.00002 0.00002 0.00005 0.00006 0.00001 0.00004 0.00005 0.00004 0.00007 0.00008 -0.00008 -0.00009 -0.00008 -0.00011 -0.00012 -0.00011 -0.00012 -0.00014 -0.00013 0.00001 0.00001 0.00000 0.00000 -0.00009 -0.00008 -0.00006 -0.00005 -0.00008 -0.00007 0.00003 0.00005 0.00002 0.00005 -0.00000 0.00000 0.00000 0.00001 0.00001 -0.00003 0.00000 -0.00004 2.51759 2.75768 2.59802 2.57951 2.29000 2.30888 2.80313 2.80067 2.57425 2.69947 2.63072 2.59767 2.47482 2.62137 2.88922 2.90989 2.05802 2.88755 2.06395 2.06503 2.82000 2.05505 2.05775 2.06590 2.06783 2.06645 2.57324 2.86164 2.06261 2.06502 2.90617 2.06964 2.07036 2.70928 2.03842 2.83769 2.07593 2.06647 2.57674 2.03436 2.03742 2.56834 2.03950 2.03727 2.03942 2.51900 2.06044 2.05203 2.05324 2.05648 1.87283 2.04559 2.13669 2.01900 2.25476 2.15888 1.86460 1.84599 1.98024 1.92171 1.88149 1.95877 1.88743 1.82565 1.97086 1.92387 1.85947 1.93777 1.91760 1.84866 1.99671 1.86808 1.88720 1.92405 1.90517 1.87876 2.17262 1.92593 2.18370 2.17969 2.07196 2.03095 1.92430 1.94157 1.95324 1.88035 1.88013 1.88147 2.03464 1.91101 2.33704 1.87064 1.88056 1.89405 1.95619 1.95712 1.90257 1.97428 1.90160 1.87676 1.92574 1.91582 1.86590 1.86243 2.19277 2.22786 1.96171 1.88639 1.92109 1.90510 1.92026 1.86646 1.83852 2.12996 2.31402 1.94604 2.12256 2.21423 1.85537 2.22355 2.20427 1.92312 2.02588 2.33418 1.92938 2.12355 2.23020 2.18645 2.01894 2.07777 2.11931 2.12480 2.03903 0.09520 -3.09102 -3.11199 1.06277 -0.99494 -3.10781 0.00481 -0.00373 3.14089 -0.90103 1.31080 -2.99062 2.68297 -1.38839 0.59338 -1.11450 3.03183 1.01223 1.61450 -0.52235 -2.54195 2.56793 -0.61110 -0.13747 2.96668 2.38145 -0.72513 -0.63902 2.53759 -3.04737 0.05925 -0.01100 3.09562 3.06448 -0.10387 0.02088 3.13572 -0.02137 -3.13448 0.01406 -3.11632 -1.02051 1.15801 -3.12711 3.07049 -1.03418 0.96388 1.06570 -3.03897 -1.04091 0.93344 -2.25313 -3.12595 -0.02934 -1.08384 2.01278 -3.13047 -1.04547 1.06041 0.98179 3.06679 -1.11052 -1.05733 1.02767 3.13355 1.84895 -1.25472 -2.32812 0.85139 -0.26791 2.91161 -0.00399 -3.13018 3.10163 -0.02456 1.18352 -0.96505 -2.98141 -3.03986 1.09476 -0.92161 -0.89329 -3.04186 1.22496 -3.12226 1.05740 -0.97526 -0.98711 -3.09063 1.15989 1.06484 -1.03868 -3.07134 0.00166 -3.13961 3.12744 -0.01383 2.17943 -0.95518 -2.01106 1.13752 0.03196 -3.10265 -0.00157 3.12795 -3.10289 0.02663 0.00129 3.13912 -3.14062 -0.00279 -3.14142 0.01020 -0.00702 -3.13859 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000003 0.001237 0.000241 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.821804e-09 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 1.3323 1.4593 1.3748 1.365 1.2118 1.2218 1.4833 1.4821 1.3622 1.4285 1.3921 1.3746 1.3096 1.3872 1.5289 1.5398 1.0891 1.528 1.0922 1.0928 1.4923 1.0875 1.0889 1.0932 1.0942 1.0935 1.3617 1.5143 1.0915 1.0928 1.5379 1.0952 1.0956 1.4337 1.0787 1.5016 1.0985 1.0935 1.3636 1.0765 1.0782 1.3591 1.0793 1.0781 1.0792 1.333 1.0903 1.0859 1.0865 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 11 14 8 8 10 12 12 19 20 5 5 5 9 9 11 8 8 8 13 13 27 5 5 5 14 14 29 1 1 3 4 4 5 9 9 9 31 31 32 2 2 10 1 1 1 16 16 34 15 15 15 18 18 36 14 14 21 16 16 16 24 24 39 6 6 23 6 6 7 17 17 22 2 2 21 7 7 19 18 18 25 24 24 47 1 2 5 5 5 6 6 6 7 8 8 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110.0229 106.9411 105.3399 122.0376 132.5835 111.4993 121.6148 126.8658 106.3052 127.4005 126.2944 110.1865 116.0738 133.7394 110.5445 121.6708 127.7811 125.2744 115.6767 119.0477 121.4272 121.7424 116.828 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5.4529 -177.1068 -178.3127 60.8847 -57.0139 -178.0639 0.2744 -0.2134 179.9604 -51.6224 75.1052 -171.3474 153.7187 -79.5536 33.9937 -63.858 173.7097 57.9937 92.5085 -29.9238 -145.6398 147.1356 -35.0108 -7.8782 169.9755 136.4409 -41.5517 -36.62 145.3874 -174.5972 3.3988 -0.6255 177.3706 175.5755 -5.9531 1.1898 179.6612 -1.2187 -179.5915 0.8033 -178.553 -58.4717 66.3471 -179.1715 175.9253 -59.256 55.2254 61.0604 -174.1208 -59.6394 53.4787 -129.1009 -179.108 -1.6876 -62.1043 115.3161 -179.3561 -59.8945 60.7637 56.2605 175.7221 -63.6197 -60.5744 58.8872 179.5454 105.9378 -71.888 -133.3908 48.7835 -15.3483 166.8259 -0.2275 -179.3454 177.7098 -1.4081 67.8096 -55.2961 -170.8256 -174.1718 62.7225 -52.807 -51.184 -174.2897 70.1808 -178.8881 60.5901 -55.8738 -56.5512 -177.073 66.4631 61.0182 -59.5036 -175.9675 0.0945 -179.8868 179.1891 -0.7922 124.8773 -54.7232 -115.2218 65.1777 1.8361 -177.7644 -0.0914 179.2155 -177.784 1.5228 0.0741 179.858 -179.9444 -0.1605 -179.9906 0.5865 -0.4025 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0619093269 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 4.026451 0.000000 2.237429 3.113811 0.000000 3.472561 4.674781 5.043457 0.000000 2.768085 3.400103 3.452377 2.278939 0.000000 3.180338 5.611053 4.813944 2.263083 2.347321 0.000000 4.423522 7.647703 6.263332 4.077136 4.499104 2.200270 0.000000 2.338623 3.515696 2.432114 3.537013 1.465681 2.869486 4.655885 0.000000 3.688480 3.542490 2.846550 4.769468 2.495522 4.155512 5.899024 1.521821 0.000000 3.601673 2.427258 3.803715 2.719906 1.462885 3.669610 5.857001 2.489474 2.963799 0.000000 1.321652 3.255552 1.202790 3.963384 2.452618 3.617047 5.135778 1.530860 2.543088 3.131270 0.000000 2.865540 4.419437 4.301585 1.209525 1.357825 1.413004 3.546640 2.468110 3.738960 2.393472 3.153289 0.000000 4.866981 4.606164 4.354137 5.127035 2.996917 4.336797 6.016336 2.531154 1.520346 3.467647 3.899486 4.089422 0.000000 3.377689 1.353557 3.296363 3.355257 2.481346 4.550431 6.615903 3.057051 3.571116 1.489931 2.950277 3.254618 4.503933 0.000000 1.435007 4.615001 2.718452 4.446888 4.116461 4.406824 5.296751 3.702579 4.915053 4.721500 2.376767 4.106149 6.207935 4.115418 0.000000 2.383981 5.916308 4.165567 4.601720 4.881940 4.464731 4.806041 4.680546 6.056039 5.642311 3.621360 4.447939 7.190557 5.197612 1.511154 0.000000 3.359641 2.213834 3.698092 3.427892 3.319864 4.920743 6.790584 3.907702 4.702913 2.614330 3.380041 3.656633 5.734044 1.356810 3.673752 4.592946 0.000000 2.989934 6.938981 4.731635 5.239656 5.365722 4.425768 4.132232 4.960261 6.307750 6.411348 4.122555 4.866301 7.307405 6.234029 2.544406 1.529550 5.856721 0.000000 4.043503 6.312704 5.301890 3.491661 2.971928 1.378649 2.242369 3.129624 4.064362 4.348718 4.187848 2.518486 3.878315 5.418350 5.339989 5.476263 6.013684 5.152322 0.000000 3.528280 6.591419 5.510204 2.854964 3.563012 1.363009 1.297924 3.956851 5.341650 4.818441 4.336691 2.453122 5.626897 5.481424 4.433583 4.029068 5.565211 3.759867 2.202006 0.000000 4.031105 2.213822 3.761924 4.835186 4.464167 6.161989 7.955917 4.720710 5.285526 3.707794 3.890047 4.970106 6.483567 2.228619 3.975491 5.065446 1.426011 6.412484 7.194513 6.770345 0.000000 4.358235 1.345359 3.404375 5.387548 4.446151 6.460760 8.370056 4.479871 4.652753 3.573964 3.790790 5.283069 5.855424 2.181460 4.523547 5.830331 2.219710 7.021265 7.294736 7.265051 1.353277 0.000000 4.685469 7.503035 6.151564 4.363122 4.214908 2.173792 1.371964 4.239078 5.222990 5.620245 5.055971 3.560519 5.076817 6.584106 5.792643 5.622513 7.025970 4.971336 1.357082 2.130659 8.188569 8.391074 0.000000 4.353051 8.250437 6.211024 5.966446 6.510384 5.197912 4.379218 6.279706 7.678408 7.566417 5.554212 5.777928 8.570980 7.435532 3.863903 2.506655 6.935709 1.495287 5.925073 4.198187 7.546304 8.295756 5.472048 0.000000 5.080517 8.993706 7.066541 6.084960 6.820880 5.106265 3.791691 6.713901 8.128971 7.978599 6.261434 5.918406 8.821331 8.065522 4.887515 3.571019 7.655116 2.506325 5.702040 3.899105 8.437488 9.182539 4.998928 1.327871 0.000000 2.551119 4.600119 3.046027 3.810637 2.088399 2.444209 3.868030 1.091728 2.113278 3.396158 2.098349 2.629216 2.744876 4.074861 3.915046 4.646223 4.803920 4.586326 2.380649 3.420331 5.664628 5.512295 3.334324 5.834232 6.129910 0.000000 4.030120 2.722950 2.808409 5.038345 2.837479 4.879602 6.770538 2.174440 1.090615 2.752064 2.802534 4.182875 2.160224 3.080194 5.110880 6.389011 4.294100 6.859017 4.977143 6.073977 4.690315 3.862902 6.187762 8.262837 8.816566 3.039094 0.000000 3.914782 4.177443 2.731742 5.617853 3.400619 4.741811 6.208520 2.115679 1.091052 3.977065 2.719200 4.536034 2.141195 4.377876 4.995973 6.170801 5.396560 6.268671 4.524542 5.795196 5.804322 5.113838 5.509131 7.682175 8.189668 2.381857 1.738521 0.000000 4.313953 3.201238 4.826881 2.392315 2.076012 3.814606 5.979570 3.392571 3.930200 1.087548 4.075740 2.479202 4.160817 2.128280 5.386123 6.111688 2.931559 6.914240 4.572470 4.897309 4.166268 4.231929 5.812689 7.926796 8.227828 4.152097 3.764224 4.978084 0.000000 4.344860 2.490929 4.072536 3.695891 2.080950 4.338620 6.513726 2.736820 2.609728 1.089718 3.592119 3.226788 2.876297 2.118666 5.503425 6.539717 3.429403 7.226216 4.734622 5.597724 4.280194 3.808006 6.070264 8.446612 8.853043 3.657965 2.213248 3.662701 1.738047 0.000000 5.777838 5.027996 4.929948 6.147255 3.999779 5.424191 7.052000 3.472741 2.156519 4.241044 4.693353 5.148713 1.089851 5.169579 7.055573 8.127459 6.460010 8.249030 4.902907 6.708488 7.065692 6.264922 6.051290 9.551262 9.835218 3.726138 2.471645 2.480639 4.931959 3.451876 0.000000 5.017144 5.504580 4.787153 5.311066 3.355018 4.069398 5.435159 2.802007 2.171577 4.167325 4.209082 4.187696 1.091399 5.264259 6.385403 7.209726 6.396903 7.103729 3.300611 5.268945 7.227725 6.710083 4.351107 8.287924 8.414538 2.569462 3.072640 2.486141 4.785041 3.760606 1.756134 0.000000 5.099238 4.515231 4.861059 4.621600 2.723715 4.157545 6.007034 2.830161 2.187164 2.973046 4.270668 3.731203 1.091073 4.232878 6.477423 7.386229 5.485074 7.617260 3.821624 5.510760 6.374524 5.834411 5.117273 8.808103 8.993588 3.163981 2.564291 3.071298 3.436836 2.329197 1.755174 1.761927 0.000000 2.065234 4.111084 2.890188 4.520995 4.315298 4.979638 6.107729 4.103119 5.213359 4.580952 2.750631 4.386169 6.551874 3.674406 1.092486 2.159078 2.973071 3.488854 6.023261 5.106287 3.055089 3.774588 6.608367 4.657670 5.703627 4.556145 5.188504 5.403311 5.195809 5.387625 7.354227 6.888819 6.725476 0.000000 2.080537 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6.482918 5.353306 7.427751 9.338502 5.225613 5.201459 4.494226 4.465939 6.294981 6.439366 3.202410 5.053013 6.276931 3.305849 7.571459 8.215012 8.250558 2.243983 1.078079 9.322247 8.786457 9.734376 6.242298 4.313648 5.500203 5.212658 4.536219 6.706325 7.327930 6.503610 4.153613 5.369252 6.282839 6.475032 4.338373 7.786755 7.617679 8.069078 8.117905 2.744823 0.000000 5.716482 8.482496 6.986810 5.431134 5.198671 3.247527 2.158925 5.092197 5.899571 6.615772 5.965666 4.621343 5.590551 7.629293 6.858874 6.808806 8.140713 5.966612 2.197063 3.175091 9.276587 9.415784 1.079218 6.413914 5.843294 4.106602 6.915057 6.086716 6.791779 6.975693 6.474456 4.712485 5.693182 7.733537 7.094875 6.725423 7.851506 7.904397 6.410595 4.892377 2.753931 4.193011 10.026312 10.223204 0.000000 4.981996 8.449793 6.855360 6.369990 7.176353 6.115184 5.596798 7.143464 8.590654 8.006974 6.266039 6.427486 9.587759 7.635760 4.248309 2.815545 6.882831 2.205131 7.073119 5.151143 7.343630 8.270379 6.774311 1.090337 2.092153 6.883965 8.997473 8.682890 8.261423 8.969204 10.581154 9.443144 9.710657 4.908013 4.514341 3.087790 2.636121 6.290821 2.576099 3.091015 8.008318 4.379759 7.227543 9.016055 7.503780 0.000000 6.080607 9.669664 8.202774 6.438231 7.613534 5.890001 4.659729 7.784827 9.278463 8.625569 7.348201 6.558950 9.952310 8.639033 5.872926 4.498204 8.055570 3.505174 6.666434 4.597365 8.851580 9.764886 6.007376 2.113182 1.085890 7.300484 9.863709 9.473996 8.680242 9.592421 11.010820 9.613017 9.960219 6.655223 6.253107 4.392842 4.747998 7.311744 4.099977 3.729461 7.723679 3.902137 8.908314 10.635567 6.581030 2.428755 0.000000 4.869268 8.579344 6.972204 5.270832 6.158147 4.256237 2.885480 6.244475 7.697156 7.335353 6.020121 5.140683 8.263267 7.559873 5.038977 3.965141 7.235317 2.788225 4.886966 2.963094 8.155288 8.885293 4.192876 2.116926 1.086527 5.637978 8.384672 7.885248 7.461298 8.218459 9.316466 7.848013 8.311192 5.951809 5.409490 3.890059 4.608638 6.611500 3.484526 2.462625 5.943082 2.549154 8.423680 9.765706 4.786695 3.073813 1.850585 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2930375 0.1964305 0.1484209 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 708 708 708 708 708 MxSgAt= 48 MxSgA2= 48. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2382.1085785946 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 -0.0612830012 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 2340.5584655513 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 -0.0571238040 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 2376.3744954437 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 -0.0604448651 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2375.5853368471 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 -0.0604590537 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 2397.5985166765 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 -0.0629055236 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 2384.1385007107 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 -0.0611823581 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 2378.8509649264 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 -0.0607374961 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 2382.1122643323 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 -0.0612261019 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 2381.6458089472 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 -0.0611213462 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 2383.7109939316 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 -0.0613224260 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 2384.6463456861 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 -0.0613845104 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 2384.3258809076 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 -0.0613707848 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 2384.6015426020 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 -0.0614068907 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 2384.7919657340 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 -0.0614302070 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 2384.7109354734 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 -0.0614280156 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 2384.6705050772 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 -0.0614272285 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 2384.7748633191 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 -0.0614348074 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 2384.7763641028 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 -0.0614358579 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= 1.36D-06 NBF= 688 NBsUse= 688 1.00D-06 EigRej= -1.00D+00 NBFU= 688 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 708 708 708 708 708 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1164.60561563269 -1164.82213847633 -0.216522843637 -1165.19690844149 -0.374769965157 -1165.27103461545 -0.074126173961 -1165.28587902640 -0.014844410955 -1165.28658701698 -0.000707990581 -1165.28665737867 -0.000070361688 -1165.28666344117 -0.000006062495 -1165.28666380780 -0.000000366636 -1165.28666390440 -0.000000096601 -1165.28666390701 -0.000000002602 -1165.28666390761 -0.000000000606 -1165.28666390781 -0.000000000195 -1165.28666390786 -0.000000000056 -1165.28666390786 0.000000000003 -1165.28666391 15 1.161106670639e+03 -7.517613603110e+03 2.790924733290e+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. 1.44836246e+00 5.90711539e-03 -8.28333647e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.008372938 0.002657980 -0.005328786 -0.005068597 0.011136033 0.013635815 -0.011089735 -0.007303132 0.008728959 -0.002681242 -0.001666270 -0.018978890 0.002024029 0.003139237 -0.000871868 -0.003068730 0.000228888 0.000198852 0.014678227 -0.005261157 -0.000147683 0.002721354 0.000443513 0.008246669 -0.002796555 0.000331921 0.003710897 -0.007737870 0.005667178 -0.003298153 0.003175403 0.007258598 0.001006636 -0.000867593 0.002566061 0.008226915 0.000939837 0.004276767 0.000992923 0.009276430 0.006495802 -0.006614591 -0.002471327 -0.011865864 -0.002601430 -0.001089965 -0.001221466 -0.002591150 0.003973808 -0.003058713 -0.006475843 0.001240358 0.001176633 0.002060767 -0.001657616 0.009147046 0.007839451 -0.002158899 -0.010912327 -0.012429403 0.000047015 -0.006061355 -0.004636423 -0.011688141 -0.010468402 0.001999886 0.006016064 0.006529983 0.009128910 -0.000798224 -0.001967539 0.000677107 0.004249243 0.002121192 -0.001357378 -0.000875492 -0.001185384 -0.001987907 -0.000501089 -0.001211670 -0.001736239 0.000168834 -0.001768110 0.000705526 0.001728544 -0.001263825 -0.001063343 -0.000819372 -0.001514961 0.000678914 -0.001638012 0.000793471 0.001778580 0.002114254 -0.000268114 0.000295473 -0.000024049 0.000135667 -0.001844294 -0.000977701 0.002086610 0.000227202 -0.000188886 0.001914378 0.001604301 -0.000052569 0.001728632 -0.000248052 -0.000197729 -0.001843454 -0.000180496 0.000671125 0.000315767 0.000095133 -0.000663770 -0.001179784 0.001322738 -0.000920535 0.001522498 -0.000294499 -0.001104714 -0.000796477 -0.000427462 -0.001586137 0.000209013 0.000501337 -0.000157068 -0.000829336 -0.000177412 0.000235482 0.000645322 0.000513132 0.000620842 0.000394783 0.000193098 -0.000617453 -0.001689804 -0.000588438 0.001621234 -0.000884057 -0.001054334 -0.000375952 0.001298229 0.000564850 0.018978890 0.004644802 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1165.29072853484 -1165.29072943533 -0.000000900492 -1165.29072940898 0.000000026349 -1165.29072945412 -0.000000045143 -1165.29072945435 -0.000000000224 -1165.29072945458 -0.000000000233 -1165.29072945472 -0.000000000146 -1165.29072945466 0.000000000063 -1165.29072945 8 1.160436959386e+03 -7.485969867805e+03 2.775524476892e+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) PT267386S Wed Jan 12 02:21:24 2022 1.57949050e+00 -8.02123446e-02 -7.60946235e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1165.2907295 3.77E-9 4.843E-6 -13.7962802,16.9263212,-3.130041,0.2354666,6.5353237,11.1865473 C01 [X(C18H23N3O4)] -1.5346037 0.130371 0.8415809 -0.000000124 0.000018084 0.000007172 -0.000000170 -0.000007349 -0.000008118 -0.000004946 0.000001936 0.000003648 -0.000005422 -0.000002375 -0.000005887 -0.000010706 0.000006478 -0.000001616 -0.000005095 -0.000012713 0.000003828 0.000005746 -0.000006977 0.000004578 -0.000005574 0.000010540 0.000003331 0.000004083 0.000000368 -0.000010167 0.000010116 -0.000010393 0.000001109 0.000010220 -0.000008664 -0.000007672 0.000008767 0.000000397 0.000000776 -0.000003549 -0.000001070 -0.000000776 0.000001486 0.000000068 0.000002717 -0.000004144 -0.000017142 -0.000005958 0.000003277 -0.000002801 0.000011944 0.000001911 0.000001397 -0.000002432 -0.000009174 -0.000001705 -0.000002962 -0.000004000 0.000005632 -0.000000327 0.000001549 0.000007797 -0.000005981 -0.000002135 -0.000007538 -0.000001526 0.000002678 0.000014887 0.000007380 -0.000001157 0.000001954 -0.000004290 0.000001957 -0.000000161 0.000005205 -0.000001949 -0.000004529 0.000003425 0.000000693 0.000001942 -0.000001885 0.000000574 0.000001633 0.000002381 -0.000001661 0.000002078 0.000001618 0.000001424 0.000000570 -0.000002649 -0.000001374 0.000002352 -0.000004847 -0.000001561 0.000003384 -0.000003671 0.000000713 0.000001783 -0.000002604 0.000001764 0.000002621 -0.000004508 -0.000000126 0.000001059 0.000003516 0.000000466 0.000001340 0.000002779 0.000000671 0.000000168 0.000000136 0.000000134 0.000000579 -0.000000385 -0.000000753 -0.000003992 -0.000000612 0.000001662 0.000001443 0.000004344 -0.000000202 -0.000000040 0.000003500 0.000000835 0.000002100 -0.000002385 -0.000001471 0.000000716 0.000000073 0.000002072 -0.000001071 -0.000000270 0.000000042 -0.000001926 -0.000001414 -0.000001062 -0.000000042 -0.000000102 0.000000944 -0.000001439 0.000004065 0.000001200 -0.000000281 0.000003951 0.000001373 -0.000001097 0.000001570 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-DEPAZ19 PAULAPLA Optimization pefurazoate CONF11 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 CONF11 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/CONF11/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 1.3323 1.4593 1.3748 1.365 1.2118 1.2218 1.4833 1.4821 1.3622 1.4285 1.3921 1.3746 1.3096 1.3872 1.5289 1.5398 1.0891 1.528 1.0922 1.0928 1.4923 1.0875 1.0889 1.0932 1.0942 1.0935 1.3617 1.5143 1.0915 1.0928 1.5379 1.0952 1.0956 1.4337 1.0787 1.5016 1.0985 1.0935 1.3636 1.0765 1.0782 1.3591 1.0793 1.0781 1.0792 1.333 1.0903 1.0859 1.0865 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 11 14 8 8 10 12 12 19 20 5 5 5 9 9 11 8 8 8 13 13 27 5 5 5 14 14 29 1 1 3 4 4 5 9 9 9 31 31 32 2 2 10 1 1 1 16 16 34 15 15 15 18 18 36 14 14 21 16 16 16 24 24 39 6 6 23 6 6 7 17 17 22 2 2 21 7 7 19 18 18 25 24 24 47 1 2 5 5 5 6 6 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 15 22 10 12 12 19 20 20 23 9 11 26 11 26 26 13 27 28 27 28 28 14 29 30 29 30 30 3 8 8 5 6 6 31 32 33 32 33 33 10 17 17 16 34 35 34 35 35 18 36 37 36 37 37 21 38 38 24 39 40 39 40 40 23 41 41 7 42 42 22 43 43 21 44 44 19 45 45 25 46 46 47 48 48 117.8271 107.305 117.202 122.4247 115.683 129.1892 123.6942 106.8337 105.7682 113.4585 110.1061 107.8031 112.2289 108.1413 104.6013 112.9216 110.2284 106.5392 111.0263 109.8708 105.9216 114.4023 107.0339 108.1282 110.2394 109.1583 107.6461 124.4813 110.3472 125.1174 124.8881 118.7129 116.3653 110.254 111.244 111.9123 107.7363 107.7237 107.8008 116.5775 109.493 133.9013 107.1804 107.7491 108.5215 112.0798 112.1345 109.009 113.1186 108.9541 107.5287 110.3378 109.7675 106.9091 106.7097 125.6356 127.6481 112.3969 108.0811 110.0708 109.1543 110.0229 106.9411 105.3399 122.0376 132.5835 111.4993 121.6148 126.8658 106.3052 127.4005 126.2944 110.1865 116.0738 133.7394 110.5445 121.6708 127.7811 125.2744 115.6767 119.0477 121.4272 121.7424 116.828 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 5.4529 -177.1068 -178.3127 60.8847 -57.0139 -178.0639 0.2744 -0.2134 179.9604 -51.6224 75.1052 -171.3474 153.7187 -79.5536 33.9937 -63.858 173.7097 57.9937 92.5085 -29.9238 -145.6398 147.1356 -35.0108 -7.8782 169.9755 136.4409 -41.5517 -36.62 145.3874 -174.5972 3.3988 -0.6255 177.3706 175.5755 -5.9531 1.1898 179.6612 -1.2187 -179.5915 0.8033 -178.553 -58.4717 66.3471 -179.1715 175.9253 -59.256 55.2254 61.0604 -174.1208 -59.6394 53.4787 -129.1009 -179.108 -1.6876 -62.1043 115.3161 -179.3561 -59.8945 60.7637 56.2605 175.7221 -63.6197 -60.5744 58.8872 179.5454 105.9378 -71.888 -133.3908 48.7835 -15.3483 166.8259 -0.2275 -179.3454 177.7098 -1.4081 67.8096 -55.2961 -170.8256 -174.1718 62.7225 -52.807 -51.184 -174.2897 70.1808 -178.8881 60.5901 -55.8738 -56.5512 -177.073 66.4631 61.0182 -59.5036 -175.9675 0.0945 -179.8868 179.1891 -0.7922 124.8773 -54.7232 -115.2218 65.1777 1.8361 -177.7644 -0.0914 179.2155 -177.784 1.5228 0.0741 179.858 -179.9444 -0.1605 -179.9906 0.5865 -0.4025 -179.8254 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00149 0.00209 0.00254 0.00345 0.00399 0.00482 0.00520 0.00632 0.00688 0.00788 0.01022 0.01156 0.01224 0.01267 0.01500 0.01842 0.01953 0.02085 0.02245 0.02417 0.02622 0.03124 0.03236 0.03462 0.03785 0.03851 0.03893 0.04142 0.04348 0.04359 0.04477 0.04543 0.04564 0.04645 0.04786 0.04977 0.05134 0.05216 0.05412 0.05523 0.05840 0.05992 0.06251 0.06412 0.06813 0.07208 0.07220 0.07800 0.08082 0.09002 0.09073 0.09468 0.09957 0.10181 0.10242 0.10405 0.10661 0.10684 0.11245 0.11504 0.11679 0.12209 0.12550 0.13108 0.13501 0.13697 0.14546 0.16025 0.16090 0.16699 0.16882 0.17875 0.18395 0.19681 0.19980 0.20855 0.21567 0.21675 0.21917 0.22304 0.22718 0.23531 0.23988 0.24283 0.24509 0.26798 0.26986 0.28035 0.28833 0.28975 0.30240 0.30801 0.31446 0.32043 0.32258 0.32298 0.32693 0.32746 0.32995 0.33171 0.33211 0.33361 0.33430 0.33629 0.33790 0.33984 0.34231 0.34245 0.34358 0.34522 0.34856 0.34967 0.35287 0.35422 0.35535 0.36046 0.36919 0.36993 0.37268 0.37380 0.37549 0.37631 0.37942 0.39749 0.42523 0.42737 0.44882 0.45661 0.46335 0.46592 0.51814 0.54040 0.57545 0.61351 0.62287 0.78055 0.78857 0.83236 Angle between quadratic step and forces= 72.76 degrees. 1 2 0.00015546 0.00000002 0.00000001 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 2.51760 2.75763 2.59802 2.57953 2.29000 2.30888 2.80312 2.80070 2.57424 2.69949 2.63072 2.59767 2.47482 2.62136 2.88924 2.90986 2.05802 2.88755 2.06395 2.06502 2.82000 2.05505 2.05774 2.06589 2.06783 2.06645 2.57324 2.86164 2.06261 2.06502 2.90618 2.06963 2.07036 2.70928 2.03842 2.83768 2.07593 2.06647 2.57674 2.03436 2.03742 2.56833 2.03950 2.03727 2.03943 2.51901 2.06044 2.05204 2.05324 2.05647 1.87283 2.04556 2.13671 2.01905 2.25478 2.15887 1.86460 1.84600 1.98022 1.92171 1.88152 1.95876 1.88742 1.82564 1.97085 1.92385 1.85946 1.93777 1.91761 1.84868 1.99670 1.86809 1.88719 1.92404 1.90517 1.87878 2.17261 1.92592 2.18371 2.17971 2.07193 2.03096 1.92430 1.94157 1.95324 1.88035 1.88013 1.88148 2.03466 1.91101 2.33702 1.87065 1.88058 1.89406 1.95616 1.95712 1.90257 1.97429 1.90161 1.87673 1.92576 1.91580 1.86591 1.86243 2.19275 2.22788 1.96170 1.88637 1.92110 1.90510 1.92026 1.86647 1.83853 2.12996 2.31402 1.94603 2.12258 2.21423 1.85538 2.22356 2.20425 1.92312 2.02587 2.33419 1.92937 2.12356 2.23020 2.18645 2.01894 2.07778 2.11930 2.12481 2.03903 0.09517 -3.09110 -3.11214 1.06264 -0.99508 -3.10780 0.00479 -0.00372 3.14090 -0.90098 1.31083 -2.99058 2.68290 -1.38847 0.59330 -1.11453 3.03181 1.01218 1.61458 -0.52227 -2.54189 2.56800 -0.61105 -0.13750 2.96663 2.38134 -0.72521 -0.63914 2.53749 -3.04730 0.05932 -0.01092 3.09570 3.06437 -0.10390 0.02077 3.13568 -0.02127 -3.13446 0.01402 -3.11634 -1.02052 1.15797 -3.12713 3.07048 -1.03421 0.96387 1.06571 -3.03898 -1.04090 0.93338 -2.25324 -3.12602 -0.02945 -1.08392 2.01265 -3.13036 -1.04536 1.06053 0.98193 3.06693 -1.11037 -1.05722 1.02778 3.13366 1.84896 -1.25468 -2.32811 0.85143 -0.26788 2.91166 -0.00397 -3.13017 3.10162 -0.02458 1.18350 -0.96510 -2.98147 -3.03987 1.09471 -0.92166 -0.89333 -3.04193 1.22489 -3.12219 1.05750 -0.97518 -0.98700 -3.09051 1.16000 1.06497 -1.03853 -3.07121 0.00165 -3.13962 3.12744 -0.01383 2.17952 -0.95510 -2.01100 1.13757 0.03205 -3.10257 -0.00159 3.12790 -3.10292 0.02658 0.00129 3.13911 -3.14062 -0.00280 -3.14143 0.01024 -0.00702 -3.13855 -0.00000 0.00002 -0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 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 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 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0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00002 0.00001 -0.00000 -0.00000 0.00000 0.00003 0.00001 0.00000 -0.00002 -0.00003 0.00003 -0.00000 0.00001 -0.00000 -0.00001 -0.00003 0.00002 0.00001 -0.00003 -0.00002 0.00003 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00003 -0.00001 0.00004 -0.00002 -0.00003 -0.00002 0.00005 0.00000 0.00001 -0.00001 -0.00000 0.00003 -0.00001 0.00003 -0.00003 -0.00000 0.00003 -0.00003 0.00003 0.00003 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 0.00002 -0.00001 0.00001 -0.00002 0.00001 -0.00001 -0.00002 0.00003 0.00000 0.00003 -0.00003 0.00001 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00002 0.00000 -0.00002 0.00009 0.00012 0.00007 0.00004 0.00005 -0.00002 0.00002 -0.00001 -0.00002 -0.00004 -0.00002 -0.00004 0.00010 0.00013 0.00011 0.00004 0.00003 0.00006 -0.00009 -0.00011 -0.00007 -0.00009 -0.00009 0.00004 0.00004 0.00009 0.00009 0.00022 0.00022 0.00005 0.00004 -0.00006 -0.00008 -0.00002 -0.00006 0.00008 0.00005 -0.00007 -0.00003 0.00003 -0.00001 -0.00001 0.00002 0.00001 -0.00002 0.00000 -0.00001 -0.00002 0.00000 -0.00001 -0.00003 -0.00000 -0.00001 0.00002 -0.00001 0.00002 -0.00015 -0.00014 -0.00016 -0.00019 -0.00018 -0.00020 -0.00015 -0.00014 -0.00016 -0.00012 -0.00017 -0.00010 -0.00015 -0.00015 -0.00020 -0.00002 -0.00001 0.00003 0.00004 0.00004 0.00007 0.00009 0.00002 0.00005 0.00007 0.00008 0.00011 0.00013 -0.00013 -0.00015 -0.00013 -0.00016 -0.00017 -0.00016 -0.00018 -0.00019 -0.00018 0.00001 0.00001 0.00000 0.00001 -0.00017 -0.00018 -0.00013 -0.00014 -0.00017 -0.00018 0.00002 0.00006 0.00004 0.00008 0.00000 0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00003 0.00008 -0.00000 -0.00004 0.00001 0.00001 0.00001 -0.00004 0.00002 -0.00003 0.00001 -0.00000 0.00000 0.00001 -0.00003 0.00003 0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00000 -0.00003 0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00002 0.00002 -0.00003 -0.00004 -0.00002 0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00002 0.00001 -0.00000 -0.00000 0.00000 0.00003 0.00001 0.00000 -0.00002 -0.00003 0.00003 -0.00000 0.00001 -0.00000 -0.00001 -0.00003 0.00002 0.00001 -0.00003 -0.00002 0.00003 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00003 -0.00001 0.00004 -0.00002 -0.00003 -0.00002 0.00005 0.00000 0.00001 -0.00001 -0.00000 0.00003 -0.00001 0.00003 -0.00003 -0.00000 0.00003 -0.00003 0.00003 0.00003 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 0.00002 -0.00001 0.00001 -0.00002 0.00001 -0.00001 -0.00002 0.00003 0.00000 0.00003 -0.00003 0.00001 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00002 0.00000 -0.00002 0.00009 0.00012 0.00007 0.00004 0.00005 -0.00002 0.00002 -0.00001 -0.00002 -0.00004 -0.00002 -0.00004 0.00010 0.00013 0.00011 0.00004 0.00003 0.00006 -0.00009 -0.00011 -0.00007 -0.00009 -0.00009 0.00004 0.00004 0.00009 0.00009 0.00022 0.00022 0.00005 0.00004 -0.00006 -0.00008 -0.00002 -0.00006 0.00008 0.00005 -0.00007 -0.00003 0.00003 -0.00001 -0.00001 0.00002 0.00001 -0.00002 0.00000 -0.00001 -0.00002 0.00000 -0.00001 -0.00003 -0.00000 -0.00001 0.00002 -0.00001 0.00002 -0.00015 -0.00014 -0.00016 -0.00019 -0.00018 -0.00020 -0.00015 -0.00014 -0.00016 -0.00012 -0.00017 -0.00010 -0.00015 -0.00015 -0.00020 -0.00002 -0.00001 0.00003 0.00004 0.00004 0.00007 0.00009 0.00002 0.00005 0.00007 0.00008 0.00011 0.00013 -0.00013 -0.00015 -0.00013 -0.00016 -0.00017 -0.00016 -0.00018 -0.00019 -0.00018 0.00001 0.00001 0.00000 0.00001 -0.00017 -0.00018 -0.00013 -0.00014 -0.00017 -0.00018 0.00002 0.00006 0.00004 0.00008 0.00000 0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 2.51757 2.75771 2.59802 2.57949 2.29001 2.30888 2.80314 2.80066 2.57427 2.69946 2.63073 2.59767 2.47483 2.62137 2.88922 2.90989 2.05802 2.88755 2.06395 2.06503 2.82000 2.05505 2.05775 2.06590 2.06783 2.06645 2.57325 2.86163 2.06260 2.06502 2.90616 2.06964 2.07036 2.70929 2.03842 2.83769 2.07593 2.06647 2.57674 2.03436 2.03742 2.56834 2.03950 2.03727 2.03943 2.51900 2.06044 2.05204 2.05324 2.05647 1.87284 2.04558 2.13668 2.01901 2.25476 2.15888 1.86460 1.84599 1.98024 1.92171 1.88150 1.95877 1.88742 1.82563 1.97086 1.92387 1.85947 1.93778 1.91759 1.84865 1.99673 1.86809 1.88721 1.92404 1.90516 1.87874 2.17263 1.92594 2.18368 2.17969 2.07196 2.03095 1.92431 1.94156 1.95325 1.88036 1.88013 1.88146 2.03464 1.91100 2.33705 1.87063 1.88055 1.89404 1.95621 1.95712 1.90258 1.97428 1.90160 1.87676 1.92575 1.91584 1.86589 1.86243 2.19278 2.22785 1.96173 1.88640 1.92108 1.90508 1.92026 1.86645 1.83852 2.12998 2.31401 1.94604 2.12255 2.21424 1.85537 2.22354 2.20428 1.92312 2.02590 2.33416 1.92938 2.12355 2.23019 2.18645 2.01894 2.07777 2.11932 2.12481 2.03901 0.09527 -3.09098 -3.11208 1.06268 -0.99503 -3.10782 0.00481 -0.00374 3.14088 -0.90102 1.31081 -2.99061 2.68300 -1.38835 0.59341 -1.11449 3.03183 1.01224 1.61448 -0.52238 -2.54197 2.56791 -0.61114 -0.13746 2.96668 2.38143 -0.72513 -0.63892 2.53771 -3.04724 0.05936 -0.01098 3.09562 3.06435 -0.10396 0.02085 3.13572 -0.02134 -3.13449 0.01405 -3.11635 -1.02053 1.15800 -3.12713 3.07045 -1.03421 0.96386 1.06568 -3.03898 -1.04092 0.93335 -2.25324 -3.12603 -0.02943 -1.08393 2.01267 -3.13050 -1.04550 1.06036 0.98174 3.06675 -1.11057 -1.05737 1.02764 3.13350 1.84885 -1.25485 -2.32821 0.85128 -0.26803 2.91146 -0.00399 -3.13018 3.10166 -0.02454 1.18354 -0.96503 -2.98138 -3.03985 1.09476 -0.92159 -0.89325 -3.04182 1.22501 -3.12232 1.05735 -0.97531 -0.98717 -3.09068 1.15984 1.06479 -1.03873 -3.07139 0.00166 -3.13961 3.12744 -0.01382 2.17935 -0.95528 -2.01113 1.13743 0.03188 -3.10275 -0.00157 3.12796 -3.10288 0.02666 0.00130 3.13913 -3.14062 -0.00279 -3.14143 0.01022 -0.00702 -3.13855 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000003 0.000668 0.000155 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.159360e-09 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 1.3323 1.4593 1.3748 1.365 1.2118 1.2218 1.4833 1.4821 1.3622 1.4285 1.3921 1.3746 1.3096 1.3872 1.5289 1.5398 1.0891 1.528 1.0922 1.0928 1.4923 1.0875 1.0889 1.0932 1.0942 1.0935 1.3617 1.5143 1.0915 1.0928 1.5379 1.0952 1.0956 1.4337 1.0787 1.5016 1.0985 1.0935 1.3636 1.0765 1.0782 1.3591 1.0793 1.0781 1.0792 1.333 1.0903 1.0859 1.0865 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 11 14 8 8 10 12 12 19 20 5 5 5 9 9 11 8 8 8 13 13 27 5 5 5 14 14 29 1 1 3 4 4 5 9 9 9 31 31 32 2 2 10 1 1 1 16 16 34 15 15 15 18 18 36 14 14 21 16 16 16 24 24 39 6 6 23 6 6 7 17 17 22 2 2 21 7 7 19 18 18 25 24 24 47 1 2 5 5 5 6 6 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 15 22 10 12 12 19 20 20 23 9 11 26 11 26 26 13 27 28 27 28 28 14 29 30 29 30 30 3 8 8 5 6 6 31 32 33 32 33 33 10 17 17 16 34 35 34 35 35 18 36 37 36 37 37 21 38 38 24 39 40 39 40 40 23 41 41 7 42 42 22 43 43 21 44 44 19 45 45 25 46 46 47 48 48 117.8271 107.305 117.202 122.4247 115.683 129.1892 123.6942 106.8337 105.7682 113.4585 110.1061 107.8031 112.2289 108.1413 104.6013 112.9216 110.2284 106.5392 111.0263 109.8708 105.9216 114.4023 107.0339 108.1282 110.2394 109.1583 107.6461 124.4813 110.3472 125.1174 124.8881 118.7129 116.3653 110.254 111.244 111.9123 107.7363 107.7237 107.8008 116.5775 109.493 133.9013 107.1804 107.7491 108.5215 112.0798 112.1345 109.009 113.1186 108.9541 107.5287 110.3378 109.7675 106.9091 106.7097 125.6356 127.6481 112.3969 108.0811 110.0708 109.1543 110.0229 106.9411 105.3399 122.0376 132.5835 111.4993 121.6148 126.8658 106.3052 127.4005 126.2944 110.1865 116.0738 133.7394 110.5445 121.6708 127.7811 125.2744 115.6767 119.0477 121.4272 121.7424 116.828 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5.4529 -177.1068 -178.3127 60.8847 -57.0139 -178.0639 0.2744 -0.2134 179.9604 -51.6224 75.1052 -171.3474 153.7187 -79.5536 33.9937 -63.858 173.7097 57.9937 92.5085 -29.9238 -145.6398 147.1356 -35.0108 -7.8782 169.9755 136.4409 -41.5517 -36.62 145.3874 -174.5972 3.3988 -0.6255 177.3706 175.5755 -5.9531 1.1898 179.6612 -1.2187 -179.5915 0.8033 -178.553 -58.4717 66.3471 -179.1715 175.9253 -59.256 55.2254 61.0604 -174.1208 -59.6394 53.4787 -129.1009 -179.108 -1.6876 -62.1043 115.3161 -179.3561 -59.8945 60.7637 56.2605 175.7221 -63.6197 -60.5744 58.8872 179.5454 105.9378 -71.888 -133.3908 48.7835 -15.3483 166.8259 -0.2275 -179.3454 177.7098 -1.4081 67.8096 -55.2961 -170.8256 -174.1718 62.7225 -52.807 -51.184 -174.2897 70.1808 -178.8881 60.5901 -55.8738 -56.5512 -177.073 66.4631 61.0182 -59.5036 -175.9675 0.0945 -179.8868 179.1891 -0.7922 124.8773 -54.7232 -115.2218 65.1777 1.8361 -177.7644 -0.0914 179.2155 -177.784 1.5228 0.0741 179.858 -179.9444 -0.1605 -179.9906 0.5865 -0.4025 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2384.7763641028 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 -0.0614358579 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 3.979032 0.000000 2.251977 3.170846 0.000000 3.566497 4.708785 5.164544 0.000000 2.782935 3.411954 3.494234 2.291823 0.000000 3.249106 5.642491 4.866284 2.282642 2.371640 0.000000 4.546105 7.706759 6.360482 4.091617 4.551955 2.219063 0.000000 2.360635 3.546837 2.446716 3.583213 1.483349 2.894115 4.728818 0.000000 3.709809 3.603294 2.847307 4.807163 2.518646 4.181598 5.977412 1.528922 0.000000 3.612200 2.439844 3.875034 2.728509 1.482066 3.708497 5.916056 2.531160 3.013160 0.000000 1.332255 3.267452 1.211816 4.059651 2.478261 3.663869 5.230087 1.539831 2.547542 3.175782 0.000000 2.931259 4.441783 4.377968 1.221805 1.362231 1.428507 3.576609 2.494578 3.761296 2.408767 3.214762 0.000000 4.906200 4.682359 4.363217 5.149333 3.032854 4.364157 6.089058 2.547991 1.528027 3.527915 3.916625 4.107324 0.000000 3.374610 1.374815 3.415191 3.375871 2.500176 4.585726 6.671995 3.117269 3.651801 1.492282 3.018302 3.275747 4.586290 0.000000 1.459276 4.507773 2.717359 4.574507 4.141570 4.521650 5.489398 3.737409 4.936841 4.717118 2.391536 4.201223 6.253612 4.074045 0.000000 2.393346 5.671782 4.187559 4.577572 4.840014 4.584517 5.096483 4.724840 6.102798 5.509266 3.644453 4.459805 7.266909 4.975763 1.514316 0.000000 3.392554 2.234669 3.871792 3.471950 3.355023 4.971321 6.854631 3.992208 4.801142 2.626640 3.493546 3.699585 5.827056 1.361701 3.663736 4.321935 0.000000 2.992161 6.802711 4.857583 5.080460 5.331985 4.440897 4.289723 5.067464 6.472307 6.312084 4.211127 4.794388 7.491249 6.070413 2.546964 1.537886 5.619097 0.000000 4.126502 6.379837 5.351743 3.517104 3.028050 1.392116 2.260767 3.172873 4.108246 4.421938 4.241556 2.547902 3.922473 5.489645 5.467854 5.664331 6.095441 5.298223 0.000000 3.629716 6.623537 5.595993 2.864740 3.593521 1.374627 1.309619 4.008427 5.396262 4.853860 4.414719 2.471630 5.678128 5.511731 4.598442 4.226415 5.606495 3.771546 2.221699 0.000000 4.026892 2.234020 3.924081 4.883701 4.495220 6.206484 8.017795 4.795750 5.386561 3.725723 3.978121 5.010751 6.584338 2.243283 3.896787 4.736114 1.433688 6.162677 7.272976 6.807249 0.000000 4.315626 1.365028 3.504603 5.434632 4.473464 6.501530 8.434457 4.535954 4.743640 3.598804 3.830633 5.319246 5.956972 2.206780 4.393686 5.525317 2.235337 6.834413 7.372797 7.301780 1.359103 0.000000 4.797109 7.577426 6.227145 4.382821 4.276344 2.191253 1.387165 4.305804 5.294193 5.694425 5.135580 3.592425 5.144279 6.658014 5.963497 5.898543 7.108459 5.191901 1.363552 2.150969 8.270074 8.474797 0.000000 4.331174 8.006382 6.318950 5.644897 6.382519 5.139788 4.525449 6.335317 7.798470 7.341443 5.609153 5.593163 8.707080 7.140920 3.879250 2.525832 6.545844 1.501638 6.032088 4.139098 7.159543 7.996391 5.690633 0.000000 5.049957 8.737169 7.154186 5.692134 6.663222 5.002681 3.909328 6.747294 8.230286 7.723503 6.297332 5.683836 8.940194 7.748444 4.910769 3.624972 7.246192 2.518675 5.783471 3.772610 8.043767 8.877654 5.207914 1.333001 0.000000 2.574232 4.624597 3.048627 3.825941 2.091460 2.440860 3.929980 1.089056 2.135539 3.425537 2.098242 2.627959 2.776545 4.116299 3.968544 4.761367 4.865048 4.762557 2.405456 3.452664 5.720854 5.557014 3.393589 5.979252 6.255687 0.000000 4.017763 2.775008 2.808965 5.053660 2.831654 4.889254 6.830930 2.164547 1.092197 2.769742 2.789998 4.183105 2.173788 3.140835 5.085624 6.350766 4.370072 6.949435 5.011670 6.107669 4.778225 3.949082 6.246613 8.293055 8.826894 3.045386 0.000000 3.926105 4.221757 2.689967 5.660497 3.421539 4.770437 6.301154 2.117302 1.092764 4.019820 2.700834 4.561632 2.159656 4.449344 5.006931 6.253892 5.490147 6.506088 4.572134 5.858656 5.898575 5.191002 5.593007 7.904515 8.399633 2.412660 1.744086 0.000000 4.322467 3.231835 4.901470 2.364332 2.079282 3.829514 6.000072 3.419461 3.967381 1.087484 4.117987 2.468313 4.206622 2.128930 5.387706 5.951765 2.931869 6.746163 4.619295 4.899150 4.183380 4.267772 5.851976 7.603570 7.861553 4.160060 3.780101 5.011583 0.000000 4.335670 2.491094 4.100066 3.701750 2.094401 4.379471 6.582344 2.758444 2.642894 1.088910 3.602437 3.238785 2.940348 2.116409 5.472200 6.413590 3.433903 7.170812 4.814905 5.639038 4.289437 3.824413 6.155074 8.277901 8.660907 3.684140 2.210679 3.689213 1.756781 0.000000 5.813675 5.108851 4.931636 6.169084 4.034570 5.455225 7.131767 3.490427 2.164852 4.297332 4.707021 5.167896 1.093224 5.253210 7.091371 8.200330 6.553943 8.456627 4.951235 6.764498 7.171791 6.374374 6.125619 9.717753 9.987979 3.764391 2.492428 2.502257 4.978484 3.511144 0.000000 5.064144 5.574333 4.787102 5.330523 3.392359 4.092779 5.507717 2.816513 2.178059 4.227799 4.223465 4.204069 1.094248 5.341926 6.450142 7.341431 6.486872 7.339039 3.337406 5.319654 7.322923 6.804075 4.416720 8.496535 8.612642 2.602185 3.085269 2.506895 4.827893 3.826402 1.766738 0.000000 5.122522 4.579250 4.872917 4.615601 2.741741 4.169310 6.054219 2.832958 2.185813 3.017192 4.280619 3.726236 1.093517 4.292589 6.506678 7.408317 5.550093 7.716777 3.855851 5.537742 6.450205 5.918875 5.165840 8.833561 8.995453 3.174069 2.563005 3.081453 3.470447 2.391366 1.766006 1.767701 0.000000 2.071701 3.882140 2.735960 4.747309 4.315421 5.135498 6.356868 4.054275 5.102826 4.539484 2.665314 4.525616 6.482209 3.586223 1.091487 2.174191 2.989843 3.501828 6.154684 5.348035 2.935145 3.514715 6.796451 4.692967 5.757398 4.537292 5.016366 5.254371 5.206146 5.276886 7.251918 6.848423 6.665886 0.000000 2.082481 5.042119 2.632928 5.523007 4.805866 5.147953 5.922301 4.085169 5.107652 5.458501 2.651255 4.997583 6.483242 4.839223 1.092764 2.175839 4.566183 2.762348 5.897670 5.215846 4.602506 4.891716 6.307525 4.182672 5.274987 4.204719 5.304307 4.939532 6.236276 6.083203 7.239945 6.620994 6.902929 1.778332 0.000000 2.582106 5.486617 4.582588 3.781546 4.488785 4.196073 4.866660 4.714665 6.157582 5.054598 3.862769 3.914600 7.206974 4.581339 2.137756 1.095200 3.822551 2.176080 5.435452 3.823680 4.470092 5.408014 5.738021 2.759332 3.601186 4.824589 6.367087 6.492726 5.319519 6.051789 8.186090 7.322562 7.185505 2.517055 3.064412 0.000000 3.329865 6.194154 4.809653 5.481688 5.812164 5.665412 6.100773 5.686800 6.996445 6.334585 4.474960 5.473224 8.234248 5.607769 2.119631 1.095589 4.772741 2.169120 6.759090 5.257089 4.929677 5.812744 6.960391 2.785078 4.036979 5.788844 7.149645 7.100945 6.766686 7.236929 9.129949 8.357803 8.387793 2.433115 2.547271 1.760046 0.000000 3.491009 3.273801 4.529199 2.936909 3.531694 4.683070 6.413527 4.373218 5.406909 3.031549 3.940717 3.461385 6.328865 2.174710 3.716329 3.986052 1.078684 5.251976 5.941635 5.119206 2.260144 3.283336 6.838253 5.974240 6.582882 5.088049 5.139024 6.127882 3.046397 4.007137 7.158293 6.869882 5.973013 3.192460 4.745902 3.258468 4.439879 0.000000 3.420644 7.207451 4.882245 6.022285 5.968297 5.209898 4.978020 5.451671 6.727597 6.961896 4.456394 5.608130 7.823925 6.652121 2.778406 2.149544 6.253887 1.098534 5.899468 4.628606 6.615305 7.170435 5.749846 2.131714 3.185969 5.109536 7.213872 6.583573 7.514106 7.735295 8.720049 7.645808 8.186336 3.750669 2.548841 3.064692 2.473941 6.025328 0.000000 2.649069 6.592137 4.598720 4.537742 4.651837 3.513762 3.303973 4.361873 5.779620 5.802084 3.779956 4.079393 6.663152 5.805798 2.770978 2.171443 5.577048 1.093527 4.253694 2.869888 6.293862 6.841467 4.118401 2.138972 2.646772 3.899134 6.380787 5.839011 6.236597 6.609965 7.653145 6.417375 6.891500 3.803244 3.020411 2.555125 3.073433 5.246048 1.761436 0.000000 4.523283 6.169925 5.328011 3.922846 2.926834 2.164930 3.320157 2.983812 3.538458 4.202229 4.319178 2.873060 3.035336 5.416015 5.946955 6.365688 6.236316 6.128800 1.076535 3.246294 7.373804 7.290553 2.237134 6.985549 6.818909 2.329207 4.464515 4.051214 4.457258 4.354972 4.010760 2.385053 2.965281 6.536677 6.331233 6.161354 7.457184 6.235400 6.662665 5.101891 0.000000 3.590309 6.626657 5.753790 2.750564 3.955401 2.146121 2.138161 4.488438 5.966856 5.026627 4.608147 2.747770 6.416033 5.450008 4.289110 3.633258 5.282813 3.308219 3.248791 1.078158 6.457435 7.135952 3.205293 3.456938 3.132367 4.113589 6.549888 6.452940 5.002064 5.943991 7.507191 6.182605 6.231501 4.975505 5.025192 3.066822 4.578042 4.640628 4.308193 2.654157 4.224896 0.000000 4.613492 3.274588 4.623935 5.590084 5.447120 6.961369 8.625024 5.721321 6.383030 4.752248 4.748453 5.823245 7.625207 3.290352 4.155404 4.812036 2.258293 6.321722 8.097100 7.406206 1.079258 2.179102 9.006092 7.205212 8.173864 6.583774 5.798746 6.824045 5.132234 5.360475 8.220263 8.331768 7.512047 3.103210 4.823335 4.578575 4.765000 2.748109 6.734050 6.628697 8.284851 6.930401 0.000000 5.085944 2.078264 3.871314 6.482918 5.353306 7.427751 9.338502 5.225613 5.201459 4.494226 4.465939 6.294981 6.439366 3.202410 5.053013 6.276931 3.305849 7.571459 8.215012 8.250558 2.243983 1.078079 9.322247 8.786457 9.734376 6.242298 4.313648 5.500203 5.212658 4.536219 6.706325 7.327930 6.503610 4.153613 5.369252 6.282839 6.475032 4.338373 7.786755 7.617679 8.069078 8.117905 2.744823 0.000000 5.716482 8.482496 6.986810 5.431134 5.198671 3.247527 2.158925 5.092197 5.899571 6.615772 5.965666 4.621343 5.590551 7.629293 6.858874 6.808806 8.140713 5.966612 2.197063 3.175091 9.276587 9.415784 1.079218 6.413914 5.843294 4.106602 6.915057 6.086716 6.791779 6.975693 6.474456 4.712485 5.693182 7.733537 7.094875 6.725423 7.851506 7.904397 6.410595 4.892377 2.753931 4.193011 10.026312 10.223204 0.000000 4.981996 8.449793 6.855360 6.369990 7.176353 6.115184 5.596798 7.143464 8.590654 8.006974 6.266039 6.427486 9.587759 7.635760 4.248309 2.815545 6.882831 2.205131 7.073119 5.151143 7.343630 8.270379 6.774311 1.090337 2.092153 6.883965 8.997473 8.682890 8.261423 8.969204 10.581154 9.443144 9.710657 4.908013 4.514341 3.087790 2.636121 6.290821 2.576099 3.091015 8.008318 4.379759 7.227543 9.016055 7.503780 0.000000 6.080607 9.669664 8.202774 6.438231 7.613534 5.890001 4.659729 7.784827 9.278463 8.625569 7.348201 6.558950 9.952310 8.639033 5.872926 4.498204 8.055570 3.505174 6.666434 4.597365 8.851580 9.764886 6.007376 2.113182 1.085890 7.300484 9.863709 9.473996 8.680242 9.592421 11.010820 9.613017 9.960219 6.655223 6.253107 4.392842 4.747998 7.311744 4.099977 3.729461 7.723679 3.902137 8.908314 10.635567 6.581030 2.428755 0.000000 4.869268 8.579344 6.972204 5.270832 6.158147 4.256237 2.885480 6.244475 7.697156 7.335353 6.020121 5.140683 8.263267 7.559873 5.038977 3.965141 7.235317 2.788225 4.886966 2.963094 8.155288 8.885293 4.192876 2.116926 1.086527 5.637978 8.384672 7.885248 7.461298 8.218459 9.316466 7.848013 8.311192 5.951809 5.409490 3.890059 4.608638 6.611500 3.484526 2.462625 5.943082 2.549154 8.423680 9.765706 4.786695 3.073813 1.850585 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2930375 0.1964305 0.1484209 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= 1.36D-06 NBF= 688 NBsUse= 688 1.00D-06 EigRej= -1.00D+00 NBFU= 688 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 708 708 708 708 708 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1165.29072945456 -1165.29072945479 -0.000000000227 -1165.29072945 2 1.160436959788e+03 -7.485969862689e+03 2.775524471373e+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. 14851 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 4954521600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 364. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 800000000 NMat= 144 IRICut= 360 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 5.48D-14 1.00D-09 XBig12= 2.29D+02 4.03D+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= 4.62D+01 1.01D+00. 144 vectors produced by pass 2 Test12= 5.48D-14 1.00D-09 XBig12= 4.10D-01 4.80D-02. 144 vectors produced by pass 3 Test12= 5.48D-14 1.00D-09 XBig12= 2.03D-03 4.04D-03. 144 vectors produced by pass 4 Test12= 5.48D-14 1.00D-09 XBig12= 4.01D-06 1.37D-04. 122 vectors produced by pass 5 Test12= 5.48D-14 1.00D-09 XBig12= 7.67D-09 5.98D-06. 39 vectors produced by pass 6 Test12= 5.48D-14 1.00D-09 XBig12= 1.10D-11 2.35D-07. 3 vectors produced by pass 7 Test12= 5.48D-14 1.00D-09 XBig12= 1.47D-14 1.23D-08. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 884 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 321.44 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 356.378 -19.689 329.812 -30.614 -12.089 278.139 377.262 -16.009 355.005 -38.985 -16.974 319.690 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT173594.900S Wed Jan 12 04:06:28 2022 1.57949049e+00 -8.02123785e-02 -7.60946300e-01 3.56377761e+02 -1.96891823e+01 3.29812140e+02 -3.06139331e+01 -1.20894806e+01 2.78139139e+02 -6.2265 -0.0006 0.0002 0.0011 3.7918 4.7176 21.3382 33.3006 40.6333 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.2994 32.9984 40.5822 44.5825 51.9552 63.7383 68.4707 82.5069 88.0717 100.6409 104.6836 124.3773 131.2536 148.2948 157.4986 181.4273 209.8468 218.1924 223.0868 251.7288 257.3215 266.1292 281.5117 300.9627 347.3527 377.0185 382.4374 433.4702 436.1702 465.4695 488.0152 519.2502 571.7778 596.4272 611.8383 640.3364 645.6564 654.0666 668.3185 720.5912 744.9998 756.3500 764.3559 773.4681 776.0139 799.7105 832.4576 843.4272 854.6463 879.7327 888.2010 889.1987 895.5004 898.7168 902.1795 919.5700 926.1398 937.7172 956.1786 961.3659 962.4782 980.7675 1003.0113 1020.0208 1034.1269 1036.7854 1055.9057 1072.2010 1090.2916 1092.1155 1096.5214 1097.5042 1122.6089 1153.2099 1155.9093 1156.5388 1163.0073 1202.9248 1224.1731 1231.6752 1234.2447 1247.7834 1270.9190 1279.1056 1290.8172 1301.5682 1306.4618 1317.0215 1325.6142 1327.6476 1329.6115 1355.1423 1381.6432 1389.3887 1393.5767 1399.3441 1414.5250 1418.8998 1420.5698 1440.9862 1446.6625 1465.4048 1466.7686 1485.8258 1487.2220 1492.9136 1497.3727 1504.6326 1505.1682 1517.2004 1551.2948 1623.7089 1689.4241 1692.1142 1739.8072 2997.6994 3025.4013 3028.2868 3052.7058 3060.0137 3062.3468 3076.8308 3078.1434 3093.0535 3097.9875 3103.1869 3107.2171 3111.7868 3115.7688 3120.5386 3150.3895 3201.6613 3237.4250 3243.2604 3251.6874 3263.4432 3270.5905 3290.0517 5.1981 5.0523 4.7016 5.3538 5.0949 3.9416 5.3380 5.9042 4.6695 3.9388 4.7241 3.2534 3.5425 2.6287 3.4743 4.6857 1.8438 4.0532 3.9231 5.3748 2.2858 1.9018 2.4115 5.0020 4.6983 4.4157 3.4023 2.0651 2.2654 5.7237 3.2071 3.2931 4.7179 5.1062 2.9134 4.1531 1.5710 4.5725 3.3740 2.9140 2.0700 2.0552 1.2021 1.4993 4.7145 2.4228 2.3404 1.3899 1.4250 2.2072 1.9627 1.3689 1.9724 1.5982 5.8713 6.3717 2.5287 3.3667 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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/CONF11/op #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 CONF11 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 2384.7763641028 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 -0.0614358579 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 3.979032 0.000000 2.251977 3.170846 0.000000 3.566497 4.708785 5.164544 0.000000 2.782935 3.411954 3.494234 2.291823 0.000000 3.249106 5.642491 4.866284 2.282642 2.371640 0.000000 4.546105 7.706759 6.360482 4.091617 4.551955 2.219063 0.000000 2.360635 3.546837 2.446716 3.583213 1.483349 2.894115 4.728818 0.000000 3.709809 3.603294 2.847307 4.807163 2.518646 4.181598 5.977412 1.528922 0.000000 3.612200 2.439844 3.875034 2.728509 1.482066 3.708497 5.916056 2.531160 3.013160 0.000000 1.332255 3.267452 1.211816 4.059651 2.478261 3.663869 5.230087 1.539831 2.547542 3.175782 0.000000 2.931259 4.441783 4.377968 1.221805 1.362231 1.428507 3.576609 2.494578 3.761296 2.408767 3.214762 0.000000 4.906200 4.682359 4.363217 5.149333 3.032854 4.364157 6.089058 2.547991 1.528027 3.527915 3.916625 4.107324 0.000000 3.374610 1.374815 3.415191 3.375871 2.500176 4.585726 6.671995 3.117269 3.651801 1.492282 3.018302 3.275747 4.586290 0.000000 1.459276 4.507773 2.717359 4.574507 4.141570 4.521650 5.489398 3.737409 4.936841 4.717118 2.391536 4.201223 6.253612 4.074045 0.000000 2.393346 5.671782 4.187559 4.577572 4.840014 4.584517 5.096483 4.724840 6.102798 5.509266 3.644453 4.459805 7.266909 4.975763 1.514316 0.000000 3.392554 2.234669 3.871792 3.471950 3.355023 4.971321 6.854631 3.992208 4.801142 2.626640 3.493546 3.699585 5.827056 1.361701 3.663736 4.321935 0.000000 2.992161 6.802711 4.857583 5.080460 5.331985 4.440897 4.289723 5.067464 6.472307 6.312084 4.211127 4.794388 7.491249 6.070413 2.546964 1.537886 5.619097 0.000000 4.126502 6.379837 5.351743 3.517104 3.028050 1.392116 2.260767 3.172873 4.108246 4.421938 4.241556 2.547902 3.922473 5.489645 5.467854 5.664331 6.095441 5.298223 0.000000 3.629716 6.623537 5.595993 2.864740 3.593521 1.374627 1.309619 4.008427 5.396262 4.853860 4.414719 2.471630 5.678128 5.511731 4.598442 4.226415 5.606495 3.771546 2.221699 0.000000 4.026892 2.234020 3.924081 4.883701 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2.574232 4.624597 3.048627 3.825941 2.091460 2.440860 3.929980 1.089056 2.135539 3.425537 2.098242 2.627959 2.776545 4.116299 3.968544 4.761367 4.865048 4.762557 2.405456 3.452664 5.720854 5.557014 3.393589 5.979252 6.255687 0.000000 4.017763 2.775008 2.808965 5.053660 2.831654 4.889254 6.830930 2.164547 1.092197 2.769742 2.789998 4.183105 2.173788 3.140835 5.085624 6.350766 4.370072 6.949435 5.011670 6.107669 4.778225 3.949082 6.246613 8.293055 8.826894 3.045386 0.000000 3.926105 4.221757 2.689967 5.660497 3.421539 4.770437 6.301154 2.117302 1.092764 4.019820 2.700834 4.561632 2.159656 4.449344 5.006931 6.253892 5.490147 6.506088 4.572134 5.858656 5.898575 5.191002 5.593007 7.904515 8.399633 2.412660 1.744086 0.000000 4.322467 3.231835 4.901470 2.364332 2.079282 3.829514 6.000072 3.419461 3.967381 1.087484 4.117987 2.468313 4.206622 2.128930 5.387706 5.951765 2.931869 6.746163 4.619295 4.899150 4.183380 4.267772 5.851976 7.603570 7.861553 4.160060 3.780101 5.011583 0.000000 4.335670 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5.319519 6.051789 8.186090 7.322562 7.185505 2.517055 3.064412 0.000000 3.329865 6.194154 4.809653 5.481688 5.812164 5.665412 6.100773 5.686800 6.996445 6.334585 4.474960 5.473224 8.234248 5.607769 2.119631 1.095589 4.772741 2.169120 6.759090 5.257089 4.929677 5.812744 6.960391 2.785078 4.036979 5.788844 7.149645 7.100945 6.766686 7.236929 9.129949 8.357803 8.387793 2.433115 2.547271 1.760046 0.000000 3.491009 3.273801 4.529199 2.936909 3.531694 4.683070 6.413527 4.373218 5.406909 3.031549 3.940717 3.461385 6.328865 2.174710 3.716329 3.986052 1.078684 5.251976 5.941635 5.119206 2.260144 3.283336 6.838253 5.974240 6.582882 5.088049 5.139024 6.127882 3.046397 4.007137 7.158293 6.869882 5.973013 3.192460 4.745902 3.258468 4.439879 0.000000 3.420644 7.207451 4.882245 6.022285 5.968297 5.209898 4.978020 5.451671 6.727597 6.961896 4.456394 5.608130 7.823925 6.652121 2.778406 2.149544 6.253887 1.098534 5.899468 4.628606 6.615305 7.170435 5.749846 2.131714 3.185969 5.109536 7.213872 6.583573 7.514106 7.735295 8.720049 7.645808 8.186336 3.750669 2.548841 3.064692 2.473941 6.025328 0.000000 2.649069 6.592137 4.598720 4.537742 4.651837 3.513762 3.303973 4.361873 5.779620 5.802084 3.779956 4.079393 6.663152 5.805798 2.770978 2.171443 5.577048 1.093527 4.253694 2.869888 6.293862 6.841467 4.118401 2.138972 2.646772 3.899134 6.380787 5.839011 6.236597 6.609965 7.653145 6.417375 6.891500 3.803244 3.020411 2.555125 3.073433 5.246048 1.761436 0.000000 4.523283 6.169925 5.328011 3.922846 2.926834 2.164930 3.320157 2.983812 3.538458 4.202229 4.319178 2.873060 3.035336 5.416015 5.946955 6.365688 6.236316 6.128800 1.076535 3.246294 7.373804 7.290553 2.237134 6.985549 6.818909 2.329207 4.464515 4.051214 4.457258 4.354972 4.010760 2.385053 2.965281 6.536677 6.331233 6.161354 7.457184 6.235400 6.662665 5.101891 0.000000 3.590309 6.626657 5.753790 2.750564 3.955401 2.146121 2.138161 4.488438 5.966856 5.026627 4.608147 2.747770 6.416033 5.450008 4.289110 3.633258 5.282813 3.308219 3.248791 1.078158 6.457435 7.135952 3.205293 3.456938 3.132367 4.113589 6.549888 6.452940 5.002064 5.943991 7.507191 6.182605 6.231501 4.975505 5.025192 3.066822 4.578042 4.640628 4.308193 2.654157 4.224896 0.000000 4.613492 3.274588 4.623935 5.590084 5.447120 6.961369 8.625024 5.721321 6.383030 4.752248 4.748453 5.823245 7.625207 3.290352 4.155404 4.812036 2.258293 6.321722 8.097100 7.406206 1.079258 2.179102 9.006092 7.205212 8.173864 6.583774 5.798746 6.824045 5.132234 5.360475 8.220263 8.331768 7.512047 3.103210 4.823335 4.578575 4.765000 2.748109 6.734050 6.628697 8.284851 6.930401 0.000000 5.085944 2.078264 3.871314 6.482918 5.353306 7.427751 9.338502 5.225613 5.201459 4.494226 4.465939 6.294981 6.439366 3.202410 5.053013 6.276931 3.305849 7.571459 8.215012 8.250558 2.243983 1.078079 9.322247 8.786457 9.734376 6.242298 4.313648 5.500203 5.212658 4.536219 6.706325 7.327930 6.503610 4.153613 5.369252 6.282839 6.475032 4.338373 7.786755 7.617679 8.069078 8.117905 2.744823 0.000000 5.716482 8.482496 6.986810 5.431134 5.198671 3.247527 2.158925 5.092197 5.899571 6.615772 5.965666 4.621343 5.590551 7.629293 6.858874 6.808806 8.140713 5.966612 2.197063 3.175091 9.276587 9.415784 1.079218 6.413914 5.843294 4.106602 6.915057 6.086716 6.791779 6.975693 6.474456 4.712485 5.693182 7.733537 7.094875 6.725423 7.851506 7.904397 6.410595 4.892377 2.753931 4.193011 10.026312 10.223204 0.000000 4.981996 8.449793 6.855360 6.369990 7.176353 6.115184 5.596798 7.143464 8.590654 8.006974 6.266039 6.427486 9.587759 7.635760 4.248309 2.815545 6.882831 2.205131 7.073119 5.151143 7.343630 8.270379 6.774311 1.090337 2.092153 6.883965 8.997473 8.682890 8.261423 8.969204 10.581154 9.443144 9.710657 4.908013 4.514341 3.087790 2.636121 6.290821 2.576099 3.091015 8.008318 4.379759 7.227543 9.016055 7.503780 0.000000 6.080607 9.669664 8.202774 6.438231 7.613534 5.890001 4.659729 7.784827 9.278463 8.625569 7.348201 6.558950 9.952310 8.639033 5.872926 4.498204 8.055570 3.505174 6.666434 4.597365 8.851580 9.764886 6.007376 2.113182 1.085890 7.300484 9.863709 9.473996 8.680242 9.592421 11.010820 9.613017 9.960219 6.655223 6.253107 4.392842 4.747998 7.311744 4.099977 3.729461 7.723679 3.902137 8.908314 10.635567 6.581030 2.428755 0.000000 4.869268 8.579344 6.972204 5.270832 6.158147 4.256237 2.885480 6.244475 7.697156 7.335353 6.020121 5.140683 8.263267 7.559873 5.038977 3.965141 7.235317 2.788225 4.886966 2.963094 8.155288 8.885293 4.192876 2.116926 1.086527 5.637978 8.384672 7.885248 7.461298 8.218459 9.316466 7.848013 8.311192 5.951809 5.409490 3.890059 4.608638 6.611500 3.484526 2.462625 5.943082 2.549154 8.423680 9.765706 4.786695 3.073813 1.850585 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2930375 0.1964305 0.1484209 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= 1.36D-06 NBF= 688 NBsUse= 688 1.00D-06 EigRej= -1.00D+00 NBFU= 688 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 708 708 708 708 708 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1165.29072945468 -1165.29072945 1 1.160436959501e+03 -7.485969860474e+03 2.775524469446e+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. PT1484.800S Wed Jan 12 04:07:28 2022 GINC-DEPAZ19 PAULAPLA 12-Jan-2022 0 Wavefunction pefurazoate CONF11 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1165.2907295 RMSD=1.292e-09 Dipole=-1.5346036,0.1303708,0.8415807 Quadrupole=-13.7962772,16.9263184,-3.1300412,0.2354675,6.5353238,11.1865467 PG=C01 [X(C18H23N3O4)] 0 -0.0854691654 -1.1233181432 0.5455819401 0 -3.7143592663 0.3686742049 -0.1160930198 0 -1.7832659539 -0.9644191128 2.0165124935 0 0.4805539374 1.2296269388 -2.0741835871 0 -0.5191056074 1.5627582049 -0.038954661 0 1.8362214757 1.3749197245 -0.2434708066 0 3.9762306468 0.8493053386 0.0179280946 0 -0.5566679944 1.0451871026 1.3506616549 0 -1.4661544181 1.8531852205 2.2767151541 0 -1.8193680381 1.7840581787 -0.7148717389 0 -0.9113096851 -0.4532464393 1.3480120033 0 0.5486750323 1.3683321043 -0.8621897962 0 -1.0660394759 3.3250703174 2.3679773817 0 -2.620905756 0.5439707615 -0.9308001755 0 -0.3167568904 -2.5535154206 0.3708618659 0 0.772504991 -3.074408418 -0.5431024845 0 -2.4983282612 -0.5265364871 -1.7633970061 0 2.168666901 -3.0401113563 0.1008302974 0 2.330546718 2.2157170923 0.7498510636 0 2.8837270986 0.5852333471 -0.6542356615 0 -3.5728448719 -1.4209564808 -1.4457693811 0 -4.2761601858 -0.8316154008 -0.4431799034 0 3.6433061781 1.8749272153 0.8905608758 0 3.2395830517 -3.5348644305 -0.8282949705 0 4.3366071527 -2.8582339112 -1.16829464 0 0.4560579934 1.0869221695 1.7490162603 0 -2.5084725807 1.7488742182 1.9675461524 0 -1.3980674878 1.3879164103 3.2631336793 0 -1.6058547189 2.2645233884 -1.6668103686 0 -2.398549403 2.4839022862 -0.11446099 0 -1.7359528484 3.8579050401 3.0480082353 0 -0.0465085582 3.4358720939 2.7496288431 0 -1.1147422831 3.8222744719 1.3952518222 0 -1.3107132558 -2.6793731407 -0.0622136029 0 -0.2934223667 -3.031490546 1.3532709527 0 0.7668444975 -2.4924929904 -1.4708990142 0 0.5134426845 -4.1045439624 -0.8114731699 0 -1.7242920018 -0.6626878037 -2.5022404606 0 2.1467199799 -3.6757243079 0.9965379242 0 2.4027243668 -2.025737859 0.4355906775 0 1.7196458176 2.9696132255 1.2160780481 0 2.7608067709 -0.1629004218 -1.4207931439 0 -3.7896785199 -2.3738590628 -1.9037634438 0 -5.1533187921 -1.1126125149 0.1170764227 0 4.3715618972 2.310178879 1.5575769827 0 3.0783193498 -4.5277559086 -1.2490020392 0 5.0725168632 -3.277421998 -1.8479093789 0 4.5424008591 -1.8672290065 -0.7732018955 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/CONF11/op #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 CONF11 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 2384.7763641028 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 -0.0614358579 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 3.979032 0.000000 2.251977 3.170846 0.000000 3.566497 4.708785 5.164544 0.000000 2.782935 3.411954 3.494234 2.291823 0.000000 3.249106 5.642491 4.866284 2.282642 2.371640 0.000000 4.546105 7.706759 6.360482 4.091617 4.551955 2.219063 0.000000 2.360635 3.546837 2.446716 3.583213 1.483349 2.894115 4.728818 0.000000 3.709809 3.603294 2.847307 4.807163 2.518646 4.181598 5.977412 1.528922 0.000000 3.612200 2.439844 3.875034 2.728509 1.482066 3.708497 5.916056 2.531160 3.013160 0.000000 1.332255 3.267452 1.211816 4.059651 2.478261 3.663869 5.230087 1.539831 2.547542 3.175782 0.000000 2.931259 4.441783 4.377968 1.221805 1.362231 1.428507 3.576609 2.494578 3.761296 2.408767 3.214762 0.000000 4.906200 4.682359 4.363217 5.149333 3.032854 4.364157 6.089058 2.547991 1.528027 3.527915 3.916625 4.107324 0.000000 3.374610 1.374815 3.415191 3.375871 2.500176 4.585726 6.671995 3.117269 3.651801 1.492282 3.018302 3.275747 4.586290 0.000000 1.459276 4.507773 2.717359 4.574507 4.141570 4.521650 5.489398 3.737409 4.936841 4.717118 2.391536 4.201223 6.253612 4.074045 0.000000 2.393346 5.671782 4.187559 4.577572 4.840014 4.584517 5.096483 4.724840 6.102798 5.509266 3.644453 4.459805 7.266909 4.975763 1.514316 0.000000 3.392554 2.234669 3.871792 3.471950 3.355023 4.971321 6.854631 3.992208 4.801142 2.626640 3.493546 3.699585 5.827056 1.361701 3.663736 4.321935 0.000000 2.992161 6.802711 4.857583 5.080460 5.331985 4.440897 4.289723 5.067464 6.472307 6.312084 4.211127 4.794388 7.491249 6.070413 2.546964 1.537886 5.619097 0.000000 4.126502 6.379837 5.351743 3.517104 3.028050 1.392116 2.260767 3.172873 4.108246 4.421938 4.241556 2.547902 3.922473 5.489645 5.467854 5.664331 6.095441 5.298223 0.000000 3.629716 6.623537 5.595993 2.864740 3.593521 1.374627 1.309619 4.008427 5.396262 4.853860 4.414719 2.471630 5.678128 5.511731 4.598442 4.226415 5.606495 3.771546 2.221699 0.000000 4.026892 2.234020 3.924081 4.883701 4.495220 6.206484 8.017795 4.795750 5.386561 3.725723 3.978121 5.010751 6.584338 2.243283 3.896787 4.736114 1.433688 6.162677 7.272976 6.807249 0.000000 4.315626 1.365028 3.504603 5.434632 4.473464 6.501530 8.434457 4.535954 4.743640 3.598804 3.830633 5.319246 5.956972 2.206780 4.393686 5.525317 2.235337 6.834413 7.372797 7.301780 1.359103 0.000000 4.797109 7.577426 6.227145 4.382821 4.276344 2.191253 1.387165 4.305804 5.294193 5.694425 5.135580 3.592425 5.144279 6.658014 5.963497 5.898543 7.108459 5.191901 1.363552 2.150969 8.270074 8.474797 0.000000 4.331174 8.006382 6.318950 5.644897 6.382519 5.139788 4.525449 6.335317 7.798470 7.341443 5.609153 5.593163 8.707080 7.140920 3.879250 2.525832 6.545844 1.501638 6.032088 4.139098 7.159543 7.996391 5.690633 0.000000 5.049957 8.737169 7.154186 5.692134 6.663222 5.002681 3.909328 6.747294 8.230286 7.723503 6.297332 5.683836 8.940194 7.748444 4.910769 3.624972 7.246192 2.518675 5.783471 3.772610 8.043767 8.877654 5.207914 1.333001 0.000000 2.574232 4.624597 3.048627 3.825941 2.091460 2.440860 3.929980 1.089056 2.135539 3.425537 2.098242 2.627959 2.776545 4.116299 3.968544 4.761367 4.865048 4.762557 2.405456 3.452664 5.720854 5.557014 3.393589 5.979252 6.255687 0.000000 4.017763 2.775008 2.808965 5.053660 2.831654 4.889254 6.830930 2.164547 1.092197 2.769742 2.789998 4.183105 2.173788 3.140835 5.085624 6.350766 4.370072 6.949435 5.011670 6.107669 4.778225 3.949082 6.246613 8.293055 8.826894 3.045386 0.000000 3.926105 4.221757 2.689967 5.660497 3.421539 4.770437 6.301154 2.117302 1.092764 4.019820 2.700834 4.561632 2.159656 4.449344 5.006931 6.253892 5.490147 6.506088 4.572134 5.858656 5.898575 5.191002 5.593007 7.904515 8.399633 2.412660 1.744086 0.000000 4.322467 3.231835 4.901470 2.364332 2.079282 3.829514 6.000072 3.419461 3.967381 1.087484 4.117987 2.468313 4.206622 2.128930 5.387706 5.951765 2.931869 6.746163 4.619295 4.899150 4.183380 4.267772 5.851976 7.603570 7.861553 4.160060 3.780101 5.011583 0.000000 4.335670 2.491094 4.100066 3.701750 2.094401 4.379471 6.582344 2.758444 2.642894 1.088910 3.602437 3.238785 2.940348 2.116409 5.472200 6.413590 3.433903 7.170812 4.814905 5.639038 4.289437 3.824413 6.155074 8.277901 8.660907 3.684140 2.210679 3.689213 1.756781 0.000000 5.813675 5.108851 4.931636 6.169084 4.034570 5.455225 7.131767 3.490427 2.164852 4.297332 4.707021 5.167896 1.093224 5.253210 7.091371 8.200330 6.553943 8.456627 4.951235 6.764498 7.171791 6.374374 6.125619 9.717753 9.987979 3.764391 2.492428 2.502257 4.978484 3.511144 0.000000 5.064144 5.574333 4.787102 5.330523 3.392359 4.092779 5.507717 2.816513 2.178059 4.227799 4.223465 4.204069 1.094248 5.341926 6.450142 7.341431 6.486872 7.339039 3.337406 5.319654 7.322923 6.804075 4.416720 8.496535 8.612642 2.602185 3.085269 2.506895 4.827893 3.826402 1.766738 0.000000 5.122522 4.579250 4.872917 4.615601 2.741741 4.169310 6.054219 2.832958 2.185813 3.017192 4.280619 3.726236 1.093517 4.292589 6.506678 7.408317 5.550093 7.716777 3.855851 5.537742 6.450205 5.918875 5.165840 8.833561 8.995453 3.174069 2.563005 3.081453 3.470447 2.391366 1.766006 1.767701 0.000000 2.071701 3.882140 2.735960 4.747309 4.315421 5.135498 6.356868 4.054275 5.102826 4.539484 2.665314 4.525616 6.482209 3.586223 1.091487 2.174191 2.989843 3.501828 6.154684 5.348035 2.935145 3.514715 6.796451 4.692967 5.757398 4.537292 5.016366 5.254371 5.206146 5.276886 7.251918 6.848423 6.665886 0.000000 2.082481 5.042119 2.632928 5.523007 4.805866 5.147953 5.922301 4.085169 5.107652 5.458501 2.651255 4.997583 6.483242 4.839223 1.092764 2.175839 4.566183 2.762348 5.897670 5.215846 4.602506 4.891716 6.307525 4.182672 5.274987 4.204719 5.304307 4.939532 6.236276 6.083203 7.239945 6.620994 6.902929 1.778332 0.000000 2.582106 5.486617 4.582588 3.781546 4.488785 4.196073 4.866660 4.714665 6.157582 5.054598 3.862769 3.914600 7.206974 4.581339 2.137756 1.095200 3.822551 2.176080 5.435452 3.823680 4.470092 5.408014 5.738021 2.759332 3.601186 4.824589 6.367087 6.492726 5.319519 6.051789 8.186090 7.322562 7.185505 2.517055 3.064412 0.000000 3.329865 6.194154 4.809653 5.481688 5.812164 5.665412 6.100773 5.686800 6.996445 6.334585 4.474960 5.473224 8.234248 5.607769 2.119631 1.095589 4.772741 2.169120 6.759090 5.257089 4.929677 5.812744 6.960391 2.785078 4.036979 5.788844 7.149645 7.100945 6.766686 7.236929 9.129949 8.357803 8.387793 2.433115 2.547271 1.760046 0.000000 3.491009 3.273801 4.529199 2.936909 3.531694 4.683070 6.413527 4.373218 5.406909 3.031549 3.940717 3.461385 6.328865 2.174710 3.716329 3.986052 1.078684 5.251976 5.941635 5.119206 2.260144 3.283336 6.838253 5.974240 6.582882 5.088049 5.139024 6.127882 3.046397 4.007137 7.158293 6.869882 5.973013 3.192460 4.745902 3.258468 4.439879 0.000000 3.420644 7.207451 4.882245 6.022285 5.968297 5.209898 4.978020 5.451671 6.727597 6.961896 4.456394 5.608130 7.823925 6.652121 2.778406 2.149544 6.253887 1.098534 5.899468 4.628606 6.615305 7.170435 5.749846 2.131714 3.185969 5.109536 7.213872 6.583573 7.514106 7.735295 8.720049 7.645808 8.186336 3.750669 2.548841 3.064692 2.473941 6.025328 0.000000 2.649069 6.592137 4.598720 4.537742 4.651837 3.513762 3.303973 4.361873 5.779620 5.802084 3.779956 4.079393 6.663152 5.805798 2.770978 2.171443 5.577048 1.093527 4.253694 2.869888 6.293862 6.841467 4.118401 2.138972 2.646772 3.899134 6.380787 5.839011 6.236597 6.609965 7.653145 6.417375 6.891500 3.803244 3.020411 2.555125 3.073433 5.246048 1.761436 0.000000 4.523283 6.169925 5.328011 3.922846 2.926834 2.164930 3.320157 2.983812 3.538458 4.202229 4.319178 2.873060 3.035336 5.416015 5.946955 6.365688 6.236316 6.128800 1.076535 3.246294 7.373804 7.290553 2.237134 6.985549 6.818909 2.329207 4.464515 4.051214 4.457258 4.354972 4.010760 2.385053 2.965281 6.536677 6.331233 6.161354 7.457184 6.235400 6.662665 5.101891 0.000000 3.590309 6.626657 5.753790 2.750564 3.955401 2.146121 2.138161 4.488438 5.966856 5.026627 4.608147 2.747770 6.416033 5.450008 4.289110 3.633258 5.282813 3.308219 3.248791 1.078158 6.457435 7.135952 3.205293 3.456938 3.132367 4.113589 6.549888 6.452940 5.002064 5.943991 7.507191 6.182605 6.231501 4.975505 5.025192 3.066822 4.578042 4.640628 4.308193 2.654157 4.224896 0.000000 4.613492 3.274588 4.623935 5.590084 5.447120 6.961369 8.625024 5.721321 6.383030 4.752248 4.748453 5.823245 7.625207 3.290352 4.155404 4.812036 2.258293 6.321722 8.097100 7.406206 1.079258 2.179102 9.006092 7.205212 8.173864 6.583774 5.798746 6.824045 5.132234 5.360475 8.220263 8.331768 7.512047 3.103210 4.823335 4.578575 4.765000 2.748109 6.734050 6.628697 8.284851 6.930401 0.000000 5.085944 2.078264 3.871314 6.482918 5.353306 7.427751 9.338502 5.225613 5.201459 4.494226 4.465939 6.294981 6.439366 3.202410 5.053013 6.276931 3.305849 7.571459 8.215012 8.250558 2.243983 1.078079 9.322247 8.786457 9.734376 6.242298 4.313648 5.500203 5.212658 4.536219 6.706325 7.327930 6.503610 4.153613 5.369252 6.282839 6.475032 4.338373 7.786755 7.617679 8.069078 8.117905 2.744823 0.000000 5.716482 8.482496 6.986810 5.431134 5.198671 3.247527 2.158925 5.092197 5.899571 6.615772 5.965666 4.621343 5.590551 7.629293 6.858874 6.808806 8.140713 5.966612 2.197063 3.175091 9.276587 9.415784 1.079218 6.413914 5.843294 4.106602 6.915057 6.086716 6.791779 6.975693 6.474456 4.712485 5.693182 7.733537 7.094875 6.725423 7.851506 7.904397 6.410595 4.892377 2.753931 4.193011 10.026312 10.223204 0.000000 4.981996 8.449793 6.855360 6.369990 7.176353 6.115184 5.596798 7.143464 8.590654 8.006974 6.266039 6.427486 9.587759 7.635760 4.248309 2.815545 6.882831 2.205131 7.073119 5.151143 7.343630 8.270379 6.774311 1.090337 2.092153 6.883965 8.997473 8.682890 8.261423 8.969204 10.581154 9.443144 9.710657 4.908013 4.514341 3.087790 2.636121 6.290821 2.576099 3.091015 8.008318 4.379759 7.227543 9.016055 7.503780 0.000000 6.080607 9.669664 8.202774 6.438231 7.613534 5.890001 4.659729 7.784827 9.278463 8.625569 7.348201 6.558950 9.952310 8.639033 5.872926 4.498204 8.055570 3.505174 6.666434 4.597365 8.851580 9.764886 6.007376 2.113182 1.085890 7.300484 9.863709 9.473996 8.680242 9.592421 11.010820 9.613017 9.960219 6.655223 6.253107 4.392842 4.747998 7.311744 4.099977 3.729461 7.723679 3.902137 8.908314 10.635567 6.581030 2.428755 0.000000 4.869268 8.579344 6.972204 5.270832 6.158147 4.256237 2.885480 6.244475 7.697156 7.335353 6.020121 5.140683 8.263267 7.559873 5.038977 3.965141 7.235317 2.788225 4.886966 2.963094 8.155288 8.885293 4.192876 2.116926 1.086527 5.637978 8.384672 7.885248 7.461298 8.218459 9.316466 7.848013 8.311192 5.951809 5.409490 3.890059 4.608638 6.611500 3.484526 2.462625 5.943082 2.549154 8.423680 9.765706 4.786695 3.073813 1.850585 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2930375 0.1964305 0.1484209 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= 1.36D-06 NBF= 688 NBsUse= 688 1.00D-06 EigRej= -1.00D+00 NBFU= 688 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 708 708 708 708 708 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1165.29072945468 -1165.29072945 1 1.160436959501e+03 -7.485969860474e+03 2.775524469446e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4954521600 LenX= 4953476932 LenY= 4952967850 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 4.6284 267.87 0.0434 0.000 92 93 0.69991 -1165.12063747 2 Singlet-A 4.9473 250.61 0.0404 0.000 91 93 0.69077 3 Singlet-A 5.2326 236.94 0.0799 0.000 89 93 0.53370 89 94 0.18308 89 95 -0.12730 92 94 0.32499 4 Singlet-A 5.3473 231.86 0.0395 0.000 89 93 -0.29795 89 94 -0.10207 92 94 0.56707 92 95 -0.22190 5 Singlet-A 5.4536 227.34 0.0008 0.000 90 93 0.70088 6 Singlet-A 5.6022 221.31 0.0071 0.000 83 93 -0.13092 84 93 0.12985 85 93 -0.21142 86 93 -0.16276 87 93 0.49996 89 93 -0.11863 89 94 0.16350 91 94 0.21084 7 Singlet-A 5.7447 215.82 0.2579 0.000 87 93 0.14999 88 93 -0.10123 89 94 -0.16587 89 95 0.13918 92 94 0.20263 92 95 0.53597 92 97 0.13445 8 Singlet-A 5.7587 215.30 0.0324 0.000 87 93 -0.24427 91 94 0.63050 9 Singlet-A 5.8400 212.30 0.0067 0.000 86 93 -0.27680 87 93 -0.20489 89 93 -0.15818 89 94 0.27102 91 94 -0.11838 92 95 0.13763 92 97 0.36934 92 98 -0.15128 92 100 0.13832 10 Singlet-A 5.8772 210.96 0.0351 0.000 86 93 0.32041 87 93 0.10691 89 94 -0.13043 92 94 -0.11052 92 95 -0.25598 92 96 -0.12762 92 97 0.44378 92 98 -0.16260 92 100 0.11837 PT60784.100S Wed Jan 12 04:43:51 2022 GINC-DEPAZ19 PAULAPLA 12-Jan-2022 0 Electronic spectrum pefurazoate CONF11 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1165.2907295 RMSD=1.728e-09 PG=C01 [X(C18H23N3O4)] 0 -0.0854691654 -1.1233181432 0.5455819401 0 -3.7143592663 0.3686742049 -0.1160930198 0 -1.7832659539 -0.9644191128 2.0165124935 0 0.4805539374 1.2296269388 -2.0741835871 0 -0.5191056074 1.5627582049 -0.038954661 0 1.8362214757 1.3749197245 -0.2434708066 0 3.9762306468 0.8493053386 0.0179280946 0 -0.5566679944 1.0451871026 1.3506616549 0 -1.4661544181 1.8531852205 2.2767151541 0 -1.8193680381 1.7840581787 -0.7148717389 0 -0.9113096851 -0.4532464393 1.3480120033 0 0.5486750323 1.3683321043 -0.8621897962 0 -1.0660394759 3.3250703174 2.3679773817 0 -2.620905756 0.5439707615 -0.9308001755 0 -0.3167568904 -2.5535154206 0.3708618659 0 0.772504991 -3.074408418 -0.5431024845 0 -2.4983282612 -0.5265364871 -1.7633970061 0 2.168666901 -3.0401113563 0.1008302974 0 2.330546718 2.2157170923 0.7498510636 0 2.8837270986 0.5852333471 -0.6542356615 0 -3.5728448719 -1.4209564808 -1.4457693811 0 -4.2761601858 -0.8316154008 -0.4431799034 0 3.6433061781 1.8749272153 0.8905608758 0 3.2395830517 -3.5348644305 -0.8282949705 0 4.3366071527 -2.8582339112 -1.16829464 0 0.4560579934 1.0869221695 1.7490162603 0 -2.5084725807 1.7488742182 1.9675461524 0 -1.3980674878 1.3879164103 3.2631336793 0 -1.6058547189 2.2645233884 -1.6668103686 0 -2.398549403 2.4839022862 -0.11446099 0 -1.7359528484 3.8579050401 3.0480082353 0 -0.0465085582 3.4358720939 2.7496288431 0 -1.1147422831 3.8222744719 1.3952518222 0 -1.3107132558 -2.6793731407 -0.0622136029 0 -0.2934223667 -3.031490546 1.3532709527 0 0.7668444975 -2.4924929904 -1.4708990142 0 0.5134426845 -4.1045439624 -0.8114731699 0 -1.7242920018 -0.6626878037 -2.5022404606 0 2.1467199799 -3.6757243079 0.9965379242 0 2.4027243668 -2.025737859 0.4355906775 0 1.7196458176 2.9696132255 1.2160780481 0 2.7608067709 -0.1629004218 -1.4207931439 0 -3.7896785199 -2.3738590628 -1.9037634438 0 -5.1533187921 -1.1126125149 0.1170764227 0 4.3715618972 2.310178879 1.5575769827 0 3.0783193498 -4.5277559086 -1.2490020392 0 5.0725168632 -3.277421998 -1.8479093789 0 4.5424008591 -1.8672290065 -0.7732018955 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/CONF11/op #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 CONF11 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 2384.7763641028 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 -0.0614358579 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 3.979032 0.000000 2.251977 3.170846 0.000000 3.566497 4.708785 5.164544 0.000000 2.782935 3.411954 3.494234 2.291823 0.000000 3.249106 5.642491 4.866284 2.282642 2.371640 0.000000 4.546105 7.706759 6.360482 4.091617 4.551955 2.219063 0.000000 2.360635 3.546837 2.446716 3.583213 1.483349 2.894115 4.728818 0.000000 3.709809 3.603294 2.847307 4.807163 2.518646 4.181598 5.977412 1.528922 0.000000 3.612200 2.439844 3.875034 2.728509 1.482066 3.708497 5.916056 2.531160 3.013160 0.000000 1.332255 3.267452 1.211816 4.059651 2.478261 3.663869 5.230087 1.539831 2.547542 3.175782 0.000000 2.931259 4.441783 4.377968 1.221805 1.362231 1.428507 3.576609 2.494578 3.761296 2.408767 3.214762 0.000000 4.906200 4.682359 4.363217 5.149333 3.032854 4.364157 6.089058 2.547991 1.528027 3.527915 3.916625 4.107324 0.000000 3.374610 1.374815 3.415191 3.375871 2.500176 4.585726 6.671995 3.117269 3.651801 1.492282 3.018302 3.275747 4.586290 0.000000 1.459276 4.507773 2.717359 4.574507 4.141570 4.521650 5.489398 3.737409 4.936841 4.717118 2.391536 4.201223 6.253612 4.074045 0.000000 2.393346 5.671782 4.187559 4.577572 4.840014 4.584517 5.096483 4.724840 6.102798 5.509266 3.644453 4.459805 7.266909 4.975763 1.514316 0.000000 3.392554 2.234669 3.871792 3.471950 3.355023 4.971321 6.854631 3.992208 4.801142 2.626640 3.493546 3.699585 5.827056 1.361701 3.663736 4.321935 0.000000 2.992161 6.802711 4.857583 5.080460 5.331985 4.440897 4.289723 5.067464 6.472307 6.312084 4.211127 4.794388 7.491249 6.070413 2.546964 1.537886 5.619097 0.000000 4.126502 6.379837 5.351743 3.517104 3.028050 1.392116 2.260767 3.172873 4.108246 4.421938 4.241556 2.547902 3.922473 5.489645 5.467854 5.664331 6.095441 5.298223 0.000000 3.629716 6.623537 5.595993 2.864740 3.593521 1.374627 1.309619 4.008427 5.396262 4.853860 4.414719 2.471630 5.678128 5.511731 4.598442 4.226415 5.606495 3.771546 2.221699 0.000000 4.026892 2.234020 3.924081 4.883701 4.495220 6.206484 8.017795 4.795750 5.386561 3.725723 3.978121 5.010751 6.584338 2.243283 3.896787 4.736114 1.433688 6.162677 7.272976 6.807249 0.000000 4.315626 1.365028 3.504603 5.434632 4.473464 6.501530 8.434457 4.535954 4.743640 3.598804 3.830633 5.319246 5.956972 2.206780 4.393686 5.525317 2.235337 6.834413 7.372797 7.301780 1.359103 0.000000 4.797109 7.577426 6.227145 4.382821 4.276344 2.191253 1.387165 4.305804 5.294193 5.694425 5.135580 3.592425 5.144279 6.658014 5.963497 5.898543 7.108459 5.191901 1.363552 2.150969 8.270074 8.474797 0.000000 4.331174 8.006382 6.318950 5.644897 6.382519 5.139788 4.525449 6.335317 7.798470 7.341443 5.609153 5.593163 8.707080 7.140920 3.879250 2.525832 6.545844 1.501638 6.032088 4.139098 7.159543 7.996391 5.690633 0.000000 5.049957 8.737169 7.154186 5.692134 6.663222 5.002681 3.909328 6.747294 8.230286 7.723503 6.297332 5.683836 8.940194 7.748444 4.910769 3.624972 7.246192 2.518675 5.783471 3.772610 8.043767 8.877654 5.207914 1.333001 0.000000 2.574232 4.624597 3.048627 3.825941 2.091460 2.440860 3.929980 1.089056 2.135539 3.425537 2.098242 2.627959 2.776545 4.116299 3.968544 4.761367 4.865048 4.762557 2.405456 3.452664 5.720854 5.557014 3.393589 5.979252 6.255687 0.000000 4.017763 2.775008 2.808965 5.053660 2.831654 4.889254 6.830930 2.164547 1.092197 2.769742 2.789998 4.183105 2.173788 3.140835 5.085624 6.350766 4.370072 6.949435 5.011670 6.107669 4.778225 3.949082 6.246613 8.293055 8.826894 3.045386 0.000000 3.926105 4.221757 2.689967 5.660497 3.421539 4.770437 6.301154 2.117302 1.092764 4.019820 2.700834 4.561632 2.159656 4.449344 5.006931 6.253892 5.490147 6.506088 4.572134 5.858656 5.898575 5.191002 5.593007 7.904515 8.399633 2.412660 1.744086 0.000000 4.322467 3.231835 4.901470 2.364332 2.079282 3.829514 6.000072 3.419461 3.967381 1.087484 4.117987 2.468313 4.206622 2.128930 5.387706 5.951765 2.931869 6.746163 4.619295 4.899150 4.183380 4.267772 5.851976 7.603570 7.861553 4.160060 3.780101 5.011583 0.000000 4.335670 2.491094 4.100066 3.701750 2.094401 4.379471 6.582344 2.758444 2.642894 1.088910 3.602437 3.238785 2.940348 2.116409 5.472200 6.413590 3.433903 7.170812 4.814905 5.639038 4.289437 3.824413 6.155074 8.277901 8.660907 3.684140 2.210679 3.689213 1.756781 0.000000 5.813675 5.108851 4.931636 6.169084 4.034570 5.455225 7.131767 3.490427 2.164852 4.297332 4.707021 5.167896 1.093224 5.253210 7.091371 8.200330 6.553943 8.456627 4.951235 6.764498 7.171791 6.374374 6.125619 9.717753 9.987979 3.764391 2.492428 2.502257 4.978484 3.511144 0.000000 5.064144 5.574333 4.787102 5.330523 3.392359 4.092779 5.507717 2.816513 2.178059 4.227799 4.223465 4.204069 1.094248 5.341926 6.450142 7.341431 6.486872 7.339039 3.337406 5.319654 7.322923 6.804075 4.416720 8.496535 8.612642 2.602185 3.085269 2.506895 4.827893 3.826402 1.766738 0.000000 5.122522 4.579250 4.872917 4.615601 2.741741 4.169310 6.054219 2.832958 2.185813 3.017192 4.280619 3.726236 1.093517 4.292589 6.506678 7.408317 5.550093 7.716777 3.855851 5.537742 6.450205 5.918875 5.165840 8.833561 8.995453 3.174069 2.563005 3.081453 3.470447 2.391366 1.766006 1.767701 0.000000 2.071701 3.882140 2.735960 4.747309 4.315421 5.135498 6.356868 4.054275 5.102826 4.539484 2.665314 4.525616 6.482209 3.586223 1.091487 2.174191 2.989843 3.501828 6.154684 5.348035 2.935145 3.514715 6.796451 4.692967 5.757398 4.537292 5.016366 5.254371 5.206146 5.276886 7.251918 6.848423 6.665886 0.000000 2.082481 5.042119 2.632928 5.523007 4.805866 5.147953 5.922301 4.085169 5.107652 5.458501 2.651255 4.997583 6.483242 4.839223 1.092764 2.175839 4.566183 2.762348 5.897670 5.215846 4.602506 4.891716 6.307525 4.182672 5.274987 4.204719 5.304307 4.939532 6.236276 6.083203 7.239945 6.620994 6.902929 1.778332 0.000000 2.582106 5.486617 4.582588 3.781546 4.488785 4.196073 4.866660 4.714665 6.157582 5.054598 3.862769 3.914600 7.206974 4.581339 2.137756 1.095200 3.822551 2.176080 5.435452 3.823680 4.470092 5.408014 5.738021 2.759332 3.601186 4.824589 6.367087 6.492726 5.319519 6.051789 8.186090 7.322562 7.185505 2.517055 3.064412 0.000000 3.329865 6.194154 4.809653 5.481688 5.812164 5.665412 6.100773 5.686800 6.996445 6.334585 4.474960 5.473224 8.234248 5.607769 2.119631 1.095589 4.772741 2.169120 6.759090 5.257089 4.929677 5.812744 6.960391 2.785078 4.036979 5.788844 7.149645 7.100945 6.766686 7.236929 9.129949 8.357803 8.387793 2.433115 2.547271 1.760046 0.000000 3.491009 3.273801 4.529199 2.936909 3.531694 4.683070 6.413527 4.373218 5.406909 3.031549 3.940717 3.461385 6.328865 2.174710 3.716329 3.986052 1.078684 5.251976 5.941635 5.119206 2.260144 3.283336 6.838253 5.974240 6.582882 5.088049 5.139024 6.127882 3.046397 4.007137 7.158293 6.869882 5.973013 3.192460 4.745902 3.258468 4.439879 0.000000 3.420644 7.207451 4.882245 6.022285 5.968297 5.209898 4.978020 5.451671 6.727597 6.961896 4.456394 5.608130 7.823925 6.652121 2.778406 2.149544 6.253887 1.098534 5.899468 4.628606 6.615305 7.170435 5.749846 2.131714 3.185969 5.109536 7.213872 6.583573 7.514106 7.735295 8.720049 7.645808 8.186336 3.750669 2.548841 3.064692 2.473941 6.025328 0.000000 2.649069 6.592137 4.598720 4.537742 4.651837 3.513762 3.303973 4.361873 5.779620 5.802084 3.779956 4.079393 6.663152 5.805798 2.770978 2.171443 5.577048 1.093527 4.253694 2.869888 6.293862 6.841467 4.118401 2.138972 2.646772 3.899134 6.380787 5.839011 6.236597 6.609965 7.653145 6.417375 6.891500 3.803244 3.020411 2.555125 3.073433 5.246048 1.761436 0.000000 4.523283 6.169925 5.328011 3.922846 2.926834 2.164930 3.320157 2.983812 3.538458 4.202229 4.319178 2.873060 3.035336 5.416015 5.946955 6.365688 6.236316 6.128800 1.076535 3.246294 7.373804 7.290553 2.237134 6.985549 6.818909 2.329207 4.464515 4.051214 4.457258 4.354972 4.010760 2.385053 2.965281 6.536677 6.331233 6.161354 7.457184 6.235400 6.662665 5.101891 0.000000 3.590309 6.626657 5.753790 2.750564 3.955401 2.146121 2.138161 4.488438 5.966856 5.026627 4.608147 2.747770 6.416033 5.450008 4.289110 3.633258 5.282813 3.308219 3.248791 1.078158 6.457435 7.135952 3.205293 3.456938 3.132367 4.113589 6.549888 6.452940 5.002064 5.943991 7.507191 6.182605 6.231501 4.975505 5.025192 3.066822 4.578042 4.640628 4.308193 2.654157 4.224896 0.000000 4.613492 3.274588 4.623935 5.590084 5.447120 6.961369 8.625024 5.721321 6.383030 4.752248 4.748453 5.823245 7.625207 3.290352 4.155404 4.812036 2.258293 6.321722 8.097100 7.406206 1.079258 2.179102 9.006092 7.205212 8.173864 6.583774 5.798746 6.824045 5.132234 5.360475 8.220263 8.331768 7.512047 3.103210 4.823335 4.578575 4.765000 2.748109 6.734050 6.628697 8.284851 6.930401 0.000000 5.085944 2.078264 3.871314 6.482918 5.353306 7.427751 9.338502 5.225613 5.201459 4.494226 4.465939 6.294981 6.439366 3.202410 5.053013 6.276931 3.305849 7.571459 8.215012 8.250558 2.243983 1.078079 9.322247 8.786457 9.734376 6.242298 4.313648 5.500203 5.212658 4.536219 6.706325 7.327930 6.503610 4.153613 5.369252 6.282839 6.475032 4.338373 7.786755 7.617679 8.069078 8.117905 2.744823 0.000000 5.716482 8.482496 6.986810 5.431134 5.198671 3.247527 2.158925 5.092197 5.899571 6.615772 5.965666 4.621343 5.590551 7.629293 6.858874 6.808806 8.140713 5.966612 2.197063 3.175091 9.276587 9.415784 1.079218 6.413914 5.843294 4.106602 6.915057 6.086716 6.791779 6.975693 6.474456 4.712485 5.693182 7.733537 7.094875 6.725423 7.851506 7.904397 6.410595 4.892377 2.753931 4.193011 10.026312 10.223204 0.000000 4.981996 8.449793 6.855360 6.369990 7.176353 6.115184 5.596798 7.143464 8.590654 8.006974 6.266039 6.427486 9.587759 7.635760 4.248309 2.815545 6.882831 2.205131 7.073119 5.151143 7.343630 8.270379 6.774311 1.090337 2.092153 6.883965 8.997473 8.682890 8.261423 8.969204 10.581154 9.443144 9.710657 4.908013 4.514341 3.087790 2.636121 6.290821 2.576099 3.091015 8.008318 4.379759 7.227543 9.016055 7.503780 0.000000 6.080607 9.669664 8.202774 6.438231 7.613534 5.890001 4.659729 7.784827 9.278463 8.625569 7.348201 6.558950 9.952310 8.639033 5.872926 4.498204 8.055570 3.505174 6.666434 4.597365 8.851580 9.764886 6.007376 2.113182 1.085890 7.300484 9.863709 9.473996 8.680242 9.592421 11.010820 9.613017 9.960219 6.655223 6.253107 4.392842 4.747998 7.311744 4.099977 3.729461 7.723679 3.902137 8.908314 10.635567 6.581030 2.428755 0.000000 4.869268 8.579344 6.972204 5.270832 6.158147 4.256237 2.885480 6.244475 7.697156 7.335353 6.020121 5.140683 8.263267 7.559873 5.038977 3.965141 7.235317 2.788225 4.886966 2.963094 8.155288 8.885293 4.192876 2.116926 1.086527 5.637978 8.384672 7.885248 7.461298 8.218459 9.316466 7.848013 8.311192 5.951809 5.409490 3.890059 4.608638 6.611500 3.484526 2.462625 5.943082 2.549154 8.423680 9.765706 4.786695 3.073813 1.850585 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2930375 0.1964305 0.1484209 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= 1.67D-06 NBF= 1182 NBsUse= 1181 1.00D-06 EigRej= 7.92D-07 NBFU= 1181 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1318 1318 1318 1318 1318 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1165.29708540226 -1165.36967275385 -0.072587351592 -1165.36968810544 -0.000015351585 -1165.36998467010 -0.000296564660 -1165.37002978990 -0.000045119808 -1165.37003545745 -0.000005667550 -1165.37003580987 -0.000000352413 -1165.37003584834 -0.000000038476 -1165.37003585029 -0.000000001951 -1165.37003585040 -0.000000000105 -1165.37003585044 -0.000000000043 -1165.37003585 11 1.160092660146e+03 -7.486062062505e+03 2.775881664436e+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. PT56999.900S Wed Jan 12 05:17:52 2022 GINC-DEPAZ19 PAULAPLA 12-Jan-2022 0 Single Point pefurazoate CONF11octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1165.3700359 RMSD=3.637e-09 Dipole=-1.5017843,0.1552827,0.8335242 Quadrupole=-13.5051123,16.6405759,-3.1354636,0.0280466,6.4482867,10.9642849 PG=C01 [X(C18H23N3O4)] 0 -0.0854691654 -1.1233181432 0.5455819401 0 -3.7143592663 0.3686742049 -0.1160930198 0 -1.7832659539 -0.9644191128 2.0165124935 0 0.4805539374 1.2296269388 -2.0741835871 0 -0.5191056074 1.5627582049 -0.038954661 0 1.8362214757 1.3749197245 -0.2434708066 0 3.9762306468 0.8493053386 0.0179280946 0 -0.5566679944 1.0451871026 1.3506616549 0 -1.4661544181 1.8531852205 2.2767151541 0 -1.8193680381 1.7840581787 -0.7148717389 0 -0.9113096851 -0.4532464393 1.3480120033 0 0.5486750323 1.3683321043 -0.8621897962 0 -1.0660394759 3.3250703174 2.3679773817 0 -2.620905756 0.5439707615 -0.9308001755 0 -0.3167568904 -2.5535154206 0.3708618659 0 0.772504991 -3.074408418 -0.5431024845 0 -2.4983282612 -0.5265364871 -1.7633970061 0 2.168666901 -3.0401113563 0.1008302974 0 2.330546718 2.2157170923 0.7498510636 0 2.8837270986 0.5852333471 -0.6542356615 0 -3.5728448719 -1.4209564808 -1.4457693811 0 -4.2761601858 -0.8316154008 -0.4431799034 0 3.6433061781 1.8749272153 0.8905608758 0 3.2395830517 -3.5348644305 -0.8282949705 0 4.3366071527 -2.8582339112 -1.16829464 0 0.4560579934 1.0869221695 1.7490162603 0 -2.5084725807 1.7488742182 1.9675461524 0 -1.3980674878 1.3879164103 3.2631336793 0 -1.6058547189 2.2645233884 -1.6668103686 0 -2.398549403 2.4839022862 -0.11446099 0 -1.7359528484 3.8579050401 3.0480082353 0 -0.0465085582 3.4358720939 2.7496288431 0 -1.1147422831 3.8222744719 1.3952518222 0 -1.3107132558 -2.6793731407 -0.0622136029 0 -0.2934223667 -3.031490546 1.3532709527 0 0.7668444975 -2.4924929904 -1.4708990142 0 0.5134426845 -4.1045439624 -0.8114731699 0 -1.7242920018 -0.6626878037 -2.5022404606 0 2.1467199799 -3.6757243079 0.9965379242 0 2.4027243668 -2.025737859 0.4355906775 0 1.7196458176 2.9696132255 1.2160780481 0 2.7608067709 -0.1629004218 -1.4207931439 0 -3.7896785199 -2.3738590628 -1.9037634438 0 -5.1533187921 -1.1126125149 0.1170764227 0 4.3715618972 2.310178879 1.5575769827 0 3.0783193498 -4.5277559086 -1.2490020392 0 5.0725168632 -3.277421998 -1.8479093789 0 4.5424008591 -1.8672290065 -0.7732018955