Gaussian 16 GINC-CIBELES2-321 PAULAPLA Optimization pefurazoate CONF68 octanol EM64L-G16RevC.01 12-Jan-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 48 48 92 92 688 (5D, 7F) 6-311+G(d,p) 138 138 C1[X(C18H23N3O4)] C1[X(C18H23N3O4)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 322.2102999999998 0 1 AuxInfo=1/0/N:25,13,24,9,18,16,21,17,23,19,15,22,10,20,14,8,11,12,7,6,5,3,4,2,1/CRV:1.3,3.3,7.3,8.3,9.3,10.3,12.3,14.3,15.3,17.3,18.3,19.2,22.1,23.1/rA:48OOO1O1NNN2CCCC3C3CC3CCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s8;s5;s1s3s8;s4s5s6;s9;s2s10;s1;s15;s14;s16;s6;s6s7;s17;s2s21;s7s19;s18;s24;s8;s9;s9;s10;s10;s13;s13;s13;s15;s15;s16;s16;s17;s18;s18;s19;s20;s21;s22;s23;s24;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-3048837/Gau-15681.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-3048837/" chk=/home/paulapla/almacen/ADAMA/censo_results/pefurazoate/octanol/CONF68/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 CONF68 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 1.3215 1.4353 1.3531 1.3455 1.2027 1.2098 1.4661 1.4627 1.3575 1.4121 1.3794 1.3639 1.2973 1.3718 1.5238 1.5321 1.0913 1.5215 1.0925 1.0908 1.49 1.0877 1.0896 1.0916 1.0901 1.0894 1.3569 1.5107 1.0923 1.0923 1.5312 1.0934 1.0934 1.426 1.078 1.4948 1.0921 1.0942 1.357 1.0769 1.0787 1.3532 1.078 1.0784 1.0786 1.3277 1.0875 1.0829 1.0845 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 11 14 8 8 10 12 12 19 20 5 5 5 9 9 11 8 8 8 13 13 27 5 5 5 14 14 29 1 1 3 4 4 5 9 9 9 31 31 32 2 2 10 1 1 1 16 16 34 15 15 15 18 18 36 14 14 21 16 16 16 24 24 39 6 6 23 6 6 7 17 17 22 2 2 21 7 7 19 18 18 25 24 24 47 1 2 5 5 5 6 6 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 15 22 10 12 12 19 20 20 23 9 11 26 11 26 26 13 27 28 27 28 28 14 29 30 29 30 30 3 8 8 5 6 6 31 32 33 32 33 33 10 17 17 16 34 35 34 35 35 18 36 37 36 37 37 21 38 38 24 39 40 39 40 40 23 41 41 7 42 42 22 43 43 21 44 44 19 45 45 25 46 46 47 48 48 118.4408 107.8333 116.4572 122.1536 116.2085 129.1535 123.9801 106.791 105.8178 112.7697 109.5497 108.3155 113.3167 107.2938 105.1727 112.4709 107.7933 111.2052 108.7856 109.5961 106.7838 114.3179 108.0955 108.1442 110.3903 109.5372 106.0005 124.6105 109.9635 125.3867 124.9427 119.12 115.8759 111.4719 110.0951 112.3963 107.393 107.9151 107.3514 117.0939 109.5642 133.3324 108.0676 109.1302 109.7492 110.6534 111.2176 108.0041 114.4173 109.7278 106.8953 109.6172 109.6703 106.1623 106.378 126.1828 127.4384 112.8332 110.4591 107.8707 109.8411 109.2155 106.3898 105.2135 123.0271 131.6646 111.5983 122.1531 126.2407 105.9712 127.5236 126.5048 110.2504 116.7796 132.9667 110.5661 121.8758 127.5558 124.8447 116.1204 119.0302 121.6515 121.8003 116.5478 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4.2579 -177.9209 -176.06 63.552 -54.6207 -178.4677 0.5636 -0.5022 -179.9268 -52.087 75.1114 -170.6772 154.341 -78.4607 35.7507 -63.4028 173.2375 58.8916 91.7635 -31.5962 -145.9421 144.5777 -38.3091 -9.0554 168.0577 141.1507 -36.1407 -35.2627 147.446 -177.54 -0.7079 -0.6461 176.1859 178.2605 -2.7047 1.1651 -179.8001 -1.1596 179.8536 0.7284 -178.7616 -160.8334 -40.9168 75.8147 73.9902 -166.0932 -49.3617 -41.6485 78.2681 -165.0004 58.1817 -124.0179 -174.9283 2.8721 -58.0379 119.7625 58.8652 177.9396 -62.4409 -60.4747 58.5997 178.2192 -176.8888 -57.8144 61.805 109.9878 -68.7572 -127.8987 53.3563 -11.5434 169.7116 -0.4055 179.9003 178.4088 -1.2855 63.9951 -59.6812 -174.388 -176.5751 59.7485 -54.9582 -56.5306 179.7931 65.0863 60.3128 -63.0641 -178.9591 -175.9516 60.6715 -55.2235 -59.7689 176.8542 60.9592 0.0972 179.8902 179.7864 -0.4205 -116.8105 62.3907 6.9084 -173.8904 123.232 -57.5668 -0.0319 179.4218 -176.476 2.9776 0.2481 179.5462 -179.5476 -0.2496 179.8064 -0.4298 0.6267 -179.6095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2408.7661083977 48 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 688 RedAO= T EigKep= 2.12D-06 NBF= 688 NBsUse= 688 1.00D-06 EigRej= -1.00D+00 NBFU= 688 Berny optimization. local minimum Step number 20 out of a maximum of 258 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00097 0.00360 0.00401 0.00467 0.00481 0.00732 0.00835 0.00895 0.00925 0.01190 0.01365 0.01685 0.01755 0.01783 0.02080 0.02190 0.02290 0.02316 0.02360 0.02491 0.02501 0.02556 0.02641 0.02918 0.03044 0.03048 0.03419 0.03625 0.03850 0.04131 0.04332 0.04708 0.04834 0.04901 0.04940 0.05042 0.05404 0.05460 0.05533 0.05560 0.05649 0.05705 0.05799 0.06158 0.06855 0.07859 0.08349 0.08571 0.09483 0.10397 0.11318 0.12143 0.12424 0.12893 0.13542 0.13674 0.15390 0.15905 0.15977 0.15994 0.15995 0.15998 0.16000 0.16001 0.16005 0.16010 0.16038 0.16239 0.19707 0.20267 0.21719 0.21890 0.21915 0.22149 0.22239 0.22433 0.22914 0.23317 0.23716 0.24015 0.24563 0.24974 0.25220 0.25748 0.26522 0.29018 0.29120 0.30159 0.30227 0.30374 0.31180 0.32905 0.33102 0.33778 0.33820 0.34263 0.34365 0.34429 0.34446 0.34533 0.34589 0.34632 0.34727 0.34752 0.34850 0.34938 0.34999 0.35095 0.35242 0.35458 0.35525 0.35660 0.36145 0.36159 0.36192 0.36233 0.36247 0.36470 0.37386 0.38675 0.40122 0.43312 0.44437 0.45479 0.46812 0.47456 0.49252 0.50961 0.52893 0.53578 0.54982 0.55255 0.60154 0.60288 0.63243 0.64956 0.99293 1.04166 -1.74994757e-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 2.51898 2.75594 2.59663 2.57983 2.28858 2.30896 2.80127 2.79939 2.57347 2.69978 2.63040 2.59789 2.47476 2.62094 2.89072 2.91310 2.05686 2.89251 2.06699 2.06400 2.82095 2.05577 2.05812 2.06892 2.06592 2.06437 2.57344 2.86347 2.06296 2.06271 2.91356 2.06868 2.07080 2.70904 2.03842 2.83823 2.06551 2.07179 2.57657 2.03465 2.03731 2.56831 2.03954 2.03721 2.03935 2.51823 2.06005 2.05183 2.05481 2.05383 1.87250 2.04574 2.13831 2.02427 2.25541 2.15965 1.86398 1.84566 1.97416 1.91500 1.87909 1.97124 1.89242 1.82333 1.95513 1.87915 1.91970 1.91404 1.91785 1.87591 1.99357 1.86876 1.88647 1.92761 1.90345 1.88034 2.17361 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0.00003 0.00002 -0.00004 -0.00006 -0.00005 -0.00011 -0.00014 -0.00013 -0.00010 -0.00012 -0.00002 -0.00004 0.00010 0.00012 0.00007 0.00009 -0.00005 -0.00002 -0.00002 0.00001 0.00000 0.00003 -0.00002 0.00000 0.00005 0.00002 -0.00007 -0.00002 -0.00001 0.00000 0.00001 -0.00002 -0.00000 0.00000 -0.00000 0.00001 0.00001 0.00007 0.00009 0.00008 0.00009 0.00008 0.00010 0.00002 0.00003 0.00003 0.00001 0.00002 0.00002 0.00000 0.00001 0.00001 0.00017 0.00019 0.00019 0.00021 0.00018 0.00020 -0.00000 -0.00001 -0.00002 -0.00003 -0.00011 -0.00011 -0.00012 -0.00010 -0.00011 -0.00011 -0.00010 -0.00010 -0.00011 -0.00012 -0.00011 -0.00011 -0.00011 -0.00010 -0.00010 -0.00010 -0.00009 -0.00010 -0.00001 -0.00001 0.00000 0.00000 -0.00007 -0.00007 -0.00008 -0.00008 -0.00008 -0.00008 0.00005 0.00000 0.00002 -0.00003 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 2.51898 2.75594 2.59664 2.57983 2.28858 2.30896 2.80128 2.79939 2.57348 2.69977 2.63041 2.59789 2.47476 2.62095 2.89073 2.91310 2.05686 2.89252 2.06698 2.06400 2.82096 2.05577 2.05812 2.06892 2.06592 2.06437 2.57344 2.86347 2.06296 2.06271 2.91355 2.06868 2.07080 2.70904 2.03842 2.83823 2.06550 2.07179 2.57656 2.03465 2.03731 2.56831 2.03954 2.03721 2.03935 2.51823 2.06005 2.05183 2.05481 2.05382 1.87250 2.04573 2.13829 2.02426 2.25542 2.15964 1.86397 1.84566 1.97416 1.91501 1.87908 1.97123 1.89244 1.82331 1.95513 1.87916 1.91969 1.91405 1.91785 1.87592 1.99359 1.86876 1.88646 1.92763 1.90343 1.88034 2.17362 1.92011 2.18867 2.17942 2.07339 2.02971 1.93891 1.92517 1.94603 1.88262 1.88771 1.88115 2.03362 1.91182 2.33717 1.87328 1.88532 1.88886 1.95440 1.95733 1.90204 1.98395 1.90572 1.87172 1.90998 1.92103 1.86762 1.86186 2.19343 2.22777 1.97196 1.91208 1.88500 1.91531 1.90918 1.86716 1.83891 2.13189 2.31150 1.94653 2.12007 2.21633 1.85547 2.22360 2.20411 1.92311 2.02592 2.33415 1.92949 2.12347 2.23015 2.17862 2.02456 2.07972 2.12487 2.11860 2.03970 0.04756 -3.13467 -3.04627 1.12650 -0.93037 -3.10475 0.00551 -0.00372 3.14074 -0.93693 1.28141 -3.02742 2.62747 -1.43737 0.53698 -1.13001 3.01329 0.99187 1.61647 -0.52341 -2.54482 2.58445 -0.59666 -0.13914 2.96293 2.39789 -0.70671 -0.63263 2.54596 -3.05584 0.04570 -0.01068 3.09086 3.07155 -0.09287 0.01978 3.13853 -0.01997 -3.13718 0.01287 -3.11598 -2.82201 -0.71622 1.32286 1.27279 -2.90460 -0.86552 -0.73920 1.36659 -2.87751 1.02193 -2.16073 -3.04127 0.05925 -0.98826 2.11227 1.05246 3.13915 -1.05458 -1.03296 1.05373 -3.14000 -3.09137 -1.00468 1.08478 1.92651 -1.17409 -2.24920 0.93339 -0.18600 2.99658 -0.00509 -3.13049 3.09758 -0.02782 1.06129 -1.07666 -3.09448 3.12753 0.98958 -1.02824 -1.01097 3.13427 1.11645 1.06552 -1.07568 -3.10352 -3.08206 1.05992 -0.96792 -1.03430 3.10768 1.07983 0.00274 -3.13788 3.12772 -0.01290 -2.00848 1.10714 0.13092 -3.03664 2.17433 -0.99324 -0.00105 3.12683 -3.09668 0.03119 0.00062 3.13864 3.14126 -0.00390 3.12949 -0.01679 0.01464 -3.13165 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000002 0.001160 0.000186 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.970820e-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 1.333 1.4584 1.3741 1.3652 1.2111 1.2218 1.4824 1.4814 1.3618 1.4287 1.3919 1.3747 1.3096 1.3869 1.5297 1.5415 1.0884 1.5307 1.0938 1.0922 1.4928 1.0879 1.0891 1.0948 1.0932 1.0924 1.3618 1.5153 1.0917 1.0915 1.5418 1.0947 1.0958 1.4336 1.0787 1.5019 1.093 1.0963 1.3635 1.0767 1.0781 1.3591 1.0793 1.078 1.0792 1.3326 1.0901 1.0858 1.0874 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 11 14 8 8 10 12 12 19 20 5 5 5 9 9 11 8 8 8 13 13 27 5 5 5 14 14 29 1 1 3 4 4 5 9 9 9 31 31 32 2 2 10 1 1 1 16 16 34 15 15 15 18 18 36 14 14 21 16 16 16 24 24 39 6 6 23 6 6 7 17 17 22 2 2 21 7 7 19 18 18 25 24 24 47 1 2 5 5 5 6 6 6 7 8 8 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109.3879 106.9806 105.3616 122.1481 132.4394 111.5276 121.4716 126.9859 106.3106 127.4033 126.2861 110.1861 116.0766 133.737 110.5512 121.6662 127.7779 124.8258 115.9985 119.1594 121.746 121.3871 116.8664 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2.7265 -179.6029 -174.5412 64.5413 -53.3092 -177.8901 0.3153 -0.2126 179.9513 -53.68 73.422 -173.4548 150.5406 -82.3574 30.7658 -64.7429 172.6525 56.8333 92.6237 -29.9809 -145.8001 148.0837 -34.1795 -7.971 169.7658 137.383 -40.4983 -36.2512 145.8675 -175.0841 2.6194 -0.611 177.0926 175.9869 -5.3231 1.1345 179.8244 -1.1476 -179.7488 0.7414 -178.5314 -161.6886 -41.0365 75.7941 72.9265 -166.4214 -49.5907 -42.3527 78.2995 -164.8699 58.5479 -123.8061 -174.2564 3.3896 -56.6278 121.0182 60.3003 179.8585 -60.4245 -59.1851 60.3731 -179.9099 -177.1225 -57.5642 62.1527 110.3712 -67.281 -128.8807 53.4671 -10.6676 171.6802 -0.2916 -179.3633 177.4793 -1.5924 60.8135 -61.6817 -177.2936 179.2001 56.7049 -58.907 -57.9187 179.5861 63.9742 61.0569 -61.6255 -177.8124 -176.5828 60.7348 -55.452 -59.2553 178.0623 61.8754 0.1574 -179.7872 179.205 -0.7395 -115.0733 63.4386 7.5057 -173.9824 124.5843 -56.9038 -0.0629 179.1541 -177.428 1.789 0.0348 179.8309 179.9802 -0.2237 179.3064 -0.9624 0.8381 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0607533146 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 4.059512 0.000000 2.235707 3.087885 0.000000 3.524289 4.674051 5.038897 0.000000 2.786101 3.414980 3.432256 2.277659 0.000000 3.223999 5.632057 4.842376 2.262815 2.347284 0.000000 4.485193 7.685932 6.341158 4.070458 4.504980 2.201386 0.000000 2.340141 3.554134 2.434800 3.541655 1.466136 2.874798 4.677782 0.000000 3.695074 3.604217 2.863199 4.764055 2.490191 4.144601 5.905298 1.523850 0.000000 3.624865 2.426415 3.758945 2.721360 1.462705 3.669016 5.860214 2.489971 2.959547 0.000000 1.321473 3.275299 1.202735 3.979198 2.449559 3.644643 5.193801 1.532134 2.552998 3.122077 0.000000 2.907535 4.431246 4.302908 1.209836 1.357472 1.412060 3.545447 2.471975 3.731685 2.395006 3.168336 0.000000 4.318100 4.801879 3.241950 6.016774 3.813034 4.965056 6.319481 2.531709 1.521527 4.461451 3.196775 4.893343 0.000000 3.401411 1.353129 3.252644 3.349619 2.480825 4.553079 6.628246 3.069313 3.596622 1.489978 2.948509 3.253998 4.960069 0.000000 1.435257 4.599366 2.703179 4.487976 4.117333 4.463090 5.400770 3.700048 4.917435 4.714283 2.369139 4.139534 5.402283 4.096762 0.000000 2.384799 5.833701 4.171309 4.577848 4.860568 4.534903 4.972789 4.692648 6.077280 5.583999 3.627643 4.450161 6.576204 5.099744 1.510745 0.000000 3.373005 2.213963 3.655350 3.413005 3.307361 4.910154 6.788475 3.907559 4.722298 2.614531 3.371403 3.643716 5.976771 1.356855 3.644729 4.445023 0.000000 2.973157 6.913045 4.840948 5.109766 5.325522 4.405630 4.189749 4.997696 6.384864 6.346543 4.178804 4.791887 6.645090 6.151861 2.557244 1.531216 5.710819 0.000000 4.042004 6.322667 5.299544 3.502730 2.965457 1.379381 2.243017 3.104661 4.019328 4.344016 4.178588 2.521160 4.552825 5.412096 5.357861 5.544142 5.994243 5.167045 0.000000 3.615553 6.631479 5.590596 2.842360 3.571391 1.363930 1.297346 3.988112 5.357415 4.823711 4.406949 2.450931 6.029586 5.497434 4.552555 4.175088 5.568174 3.766184 2.202268 0.000000 4.051262 2.214033 3.735909 4.824516 4.462077 6.166089 7.975740 4.738154 5.329159 3.707684 3.898255 4.967169 6.421015 2.228366 3.945661 4.914948 1.425977 6.301990 7.186015 6.794915 0.000000 4.388761 1.345484 3.388591 5.383391 4.456444 6.480286 8.410487 4.515970 4.717708 3.573367 3.813450 5.291578 5.746708 2.180919 4.501914 5.720507 2.219579 6.978675 7.301154 7.307950 1.353223 0.000000 4.701132 7.524763 6.184078 4.367235 4.213338 2.174089 1.371757 4.232683 5.197394 5.618042 5.071860 3.560942 5.491368 6.584481 5.840778 5.741161 7.011588 5.025126 1.357037 2.129557 8.189984 8.411193 0.000000 3.650207 7.520580 4.984370 6.388787 6.202168 5.452569 5.125618 5.546218 6.741264 7.242393 4.593576 5.902094 6.683435 6.980326 3.065533 2.520971 6.627194 1.494767 5.965219 4.936243 7.000813 7.517552 5.759838 0.000000 3.935839 7.738566 4.924650 6.826168 6.267881 5.526427 5.124817 5.375230 6.383281 7.414547 4.589550 6.127007 6.050631 7.304489 3.692277 3.560121 7.184752 2.502971 5.737171 5.162109 7.570307 7.877970 5.484078 1.327683 0.000000 2.532816 4.636323 3.068823 3.802314 2.084734 2.438639 3.881941 1.091310 2.121744 3.394264 2.100865 2.621090 2.603291 4.079269 3.909645 4.681055 4.789259 4.642134 2.346223 3.440023 5.670939 5.544328 3.321675 5.127240 4.804066 0.000000 4.460000 4.108748 3.910105 4.767284 2.581790 4.140272 5.944077 2.129128 1.092512 2.978258 3.460531 3.757592 2.139914 3.977859 5.776847 6.819972 5.202493 7.071737 3.837817 5.452455 5.956766 5.356016 5.091502 7.540663 7.176034 2.547291 0.000000 3.995945 2.805389 2.697472 5.098516 2.892656 4.909677 6.796113 2.171306 1.090839 2.836699 2.743170 4.232666 2.149021 3.152171 5.043762 6.337613 4.342722 6.866630 4.975620 6.115969 4.733548 3.917999 6.188652 7.215086 6.954841 3.032719 1.752650 0.000000 4.353704 3.189944 4.789066 2.400542 2.076259 3.812964 5.975533 3.392326 3.914875 1.087676 4.075149 2.483432 5.421364 2.128935 5.399225 6.060922 2.941550 6.828249 4.573681 4.893218 4.168366 4.224637 5.810935 7.873598 8.135583 4.147879 3.727411 3.851897 0.000000 4.348641 2.487102 4.006111 3.699034 2.078284 4.333713 6.511936 2.723723 2.586414 1.089568 3.563945 3.226775 4.090352 2.119671 5.477447 6.479970 3.432430 7.180479 4.723956 5.598605 4.281040 3.805773 6.062190 7.953394 7.982596 3.650451 2.401597 2.303982 1.738830 0.000000 4.516185 5.660291 3.911092 6.084677 4.029809 4.659452 5.718455 2.793446 2.173166 4.947298 3.622055 4.894266 1.091626 5.617770 5.667866 6.661350 6.579840 6.488777 3.995502 5.637410 7.166903 6.625981 4.771529 6.506585 5.754505 2.421414 2.496475 3.066451 5.812839 4.672599 0.000000 5.348673 5.222378 4.043200 6.868256 4.612213 5.902536 7.286116 3.472021 2.154755 5.051093 4.161659 5.772126 1.090060 5.567437 6.396415 7.623450 6.683240 7.725788 5.403912 7.024873 7.036211 6.196968 6.364311 7.718235 7.037570 3.625984 2.463200 2.469720 5.981999 4.469444 1.758204 0.000000 4.056970 4.813350 2.690105 6.364111 4.251880 5.364811 6.602770 2.833801 2.182843 4.883787 2.942665 5.282536 1.089362 5.083458 4.912523 6.161807 5.937211 6.255716 5.106328 6.287887 6.198027 5.539226 5.931712 6.109179 5.453316 2.929767 3.066519 2.528573 5.915937 4.645357 1.763507 1.755910 0.000000 2.068953 4.028567 2.770046 4.598323 4.299785 5.048624 6.232795 4.060584 5.157018 4.551969 2.686232 4.433406 5.806163 3.625932 1.092282 2.153950 2.946833 3.497053 6.041915 5.251437 2.994971 3.683913 6.664316 4.037390 4.724721 4.519520 6.015146 5.061284 5.205909 5.324279 6.238532 6.719219 5.322534 0.000000 2.076651 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6.502110 5.383276 7.473508 9.399111 5.294253 5.328734 4.493471 4.510056 6.326750 6.194112 3.201649 5.145736 6.430159 3.305769 7.675396 8.251535 8.311166 2.243923 1.078046 9.369102 8.102311 8.367926 6.306144 6.012346 4.418673 5.194121 4.524642 7.151759 6.521345 5.874401 4.288727 5.383264 6.462331 6.685854 4.338256 7.693490 8.532786 8.095570 8.186053 2.744646 0.000000 5.709453 8.518351 7.029578 5.437323 5.192512 3.247545 2.158643 5.066528 5.820409 6.610908 5.978079 4.621960 5.891301 7.621101 6.849276 6.750682 8.091250 5.799262 2.196915 3.174610 9.251105 9.436589 1.079179 6.279450 5.785066 4.079808 5.634226 6.868175 6.795328 6.965269 5.016942 6.686036 6.352738 7.714081 7.130070 6.731353 7.768490 7.811763 4.739540 6.111420 2.751866 4.193162 9.984677 10.267741 0.000000 4.382849 8.074185 5.556363 7.306760 7.063244 6.434256 6.125186 6.379733 7.528041 8.024135 5.307366 6.837231 7.396375 7.614345 3.531220 2.897721 7.142557 2.208975 6.990744 5.905938 7.343412 7.904662 6.796521 1.090129 2.092796 6.001975 8.376775 7.917080 8.664673 8.721330 7.279568 8.391219 6.698122 4.375484 3.115978 3.871526 2.717787 6.935173 3.088837 2.532980 7.690228 5.656457 7.335360 8.430210 7.338744 0.000000 4.751089 8.358507 5.375559 7.872101 7.045849 6.427463 6.046601 5.989643 6.802111 8.186157 5.210794 7.063741 6.211918 8.058002 4.465308 4.460965 7.991154 3.503674 6.504102 6.159021 8.259559 8.466412 6.262540 2.115965 1.085784 5.397159 7.625069 7.350901 8.965628 8.643957 5.905481 7.098483 5.496743 5.445196 3.744777 5.439020 4.705478 7.989769 3.719150 4.141124 7.004309 6.337902 8.507024 8.896706 6.530894 2.435240 0.000000 3.566658 7.348939 4.578805 6.277779 5.471682 4.639228 4.320523 4.513397 5.462601 6.746160 4.058754 5.398527 5.064284 6.863495 3.808100 3.849554 6.936136 2.773472 4.655469 4.442795 7.479642 7.693619 4.446807 2.113638 1.087357 3.766071 6.154017 6.165960 7.452079 7.224320 4.630931 6.057473 4.598738 4.879784 3.432454 4.607883 4.502813 6.875193 2.443074 3.556394 5.194728 4.784809 7.901434 8.279016 4.795859 3.072509 1.851582 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2746012 0.1973746 0.1668752 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= 711 711 711 711 711 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 2383.2752985134 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 -0.0593150084 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 2408.0758751117 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 -0.0622649830 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 2401.0157362708 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 -0.0610188567 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 2385.7209837572 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 -0.0593658100 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 2383.4973018488 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 -0.0592387800 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 2384.7355873999 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 -0.0594730254 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 2387.9769023081 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 -0.0597943334 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 2392.1346509436 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 -0.0602214433 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 2393.4506253557 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 -0.0603417499 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 2392.9738445077 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 -0.0602782143 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 2393.1543141953 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 -0.0602814500 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 2392.8384282009 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 -0.0602413335 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 2393.0083054208 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 -0.0602697266 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 2392.8791367541 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 -0.0602535435 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 2392.8988808957 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 -0.0602526397 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 2392.9211184079 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 -0.0602511433 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 2392.9310513726 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 -0.0602507312 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 2392.9459910754 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 -0.0602508235 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 2392.9532169719 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 -0.0602509160 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 688 RedAO= T EigKep= 2.27D-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= 709 708 708 708 709 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1164.60320866503 -1164.81845217392 -0.215243508887 -1165.19571132542 -0.377259151498 -1165.26897653756 -0.073265212144 -1165.28490473683 -0.015928199271 -1165.28556036208 -0.000655625248 -1165.28563832044 -0.000077958362 -1165.28564417790 -0.000005857455 -1165.28564454536 -0.000000367465 -1165.28564464575 -0.000000100385 -1165.28564464879 -0.000000003045 -1165.28564464979 -0.000000000995 -1165.28564464988 -0.000000000090 -1165.28564464978 0.000000000101 -1165.28564464969 0.000000000089 -1165.28564465 15 1.161104386526e+03 -7.534559153399e+03 2.799461854178e+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. 1.14681238e+00 7.53297354e-02 8.09963356e-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 0.008240742 0.002780009 -0.006345563 -0.004514683 0.011255084 0.013685845 -0.010284597 -0.006882284 0.009118126 -0.004299880 -0.002008414 -0.018641124 0.001515798 0.003171540 -0.000591289 -0.002380864 -0.000048830 0.000490007 0.014897738 -0.004584037 -0.001818683 0.003822890 0.001610324 0.007324071 -0.002521731 0.003082089 0.001567095 -0.007794610 0.005386683 -0.002639270 0.002793299 0.006994878 0.001183620 -0.000593115 0.002458358 0.008214091 0.000856411 -0.000440683 0.003904354 0.008620865 0.006650622 -0.007273431 -0.003297217 -0.012015702 -0.001907527 -0.001126936 -0.001153733 -0.003964040 0.003547444 -0.003067096 -0.006822834 0.002920574 0.001776812 -0.000936607 -0.001082250 0.008448243 0.007747927 -0.003678403 -0.010579434 -0.012261034 -0.000072716 -0.006128957 -0.004404045 -0.011313163 -0.010767528 0.003033599 0.006597245 0.006988210 0.009073191 0.000925806 -0.001817920 -0.001140051 0.000890715 0.000895328 0.004254998 -0.001390682 -0.001460595 -0.001257956 0.000597583 0.000967208 -0.001232895 -0.000501168 -0.001668146 -0.001231411 0.001593860 -0.001118507 -0.001253245 -0.000854786 -0.001389495 0.000839809 0.002313725 0.000438011 -0.000383612 -0.001331975 0.001238040 0.001628760 -0.000344516 -0.002545374 -0.000612912 -0.000900541 0.002155768 0.000439451 0.000180003 0.002139619 0.001374136 -0.000605706 0.001515908 -0.000336258 -0.000305618 -0.001974384 0.000123400 0.000685753 0.000402929 0.000082525 -0.000971477 0.001183350 0.000510231 0.001094341 -0.000719774 -0.001292120 -0.000874053 -0.000749632 -0.000490142 -0.001568868 0.000277350 0.000589304 -0.000131991 -0.000839521 -0.000096558 0.000287875 0.000681164 0.000528865 0.000540991 0.000447169 0.000158337 -0.000516016 -0.001747566 -0.000334510 0.000171204 -0.001238410 0.001730995 0.000162700 0.002001325 -0.000335620 0.018641124 0.004630941 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1165.28943455071 -1165.28943487704 -0.000000326329 -1165.28943487505 0.000000001995 -1165.28943488133 -0.000000006283 -1165.28943488147 -0.000000000141 -1165.28943488150 -0.000000000027 -1165.28943488141 0.000000000082 -1165.28943488 7 1.160434930863e+03 -7.502483096902e+03 2.783863657302e+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) PT273366.300S Wed Jan 12 16:06:25 2022 1.14427724e+00 2.10973981e-01 8.96586044e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1165.2894349 5.241E-9 4.574E-6 -12.4120915,16.6237347,-4.2116432,-0.2363803,7.7582909,13.1814597 C01 [X(C18H23N3O4)] -1.1867035 -0.033849 0.8650642 -0.000001613 0.000002697 0.000001068 -0.000002598 0.000002283 0.000003693 -0.000005415 -0.000002130 0.000006062 -0.000000626 0.000000428 0.000000950 -0.000006167 0.000012985 0.000005427 -0.000004025 -0.000003532 0.000000913 0.000006630 0.000000388 -0.000008449 0.000006276 -0.000007022 0.000003296 0.000000336 0.000006832 0.000005334 0.000005525 0.000000419 0.000005147 0.000010774 0.000001456 -0.000002273 0.000010550 -0.000003491 -0.000007637 0.000006300 0.000000429 0.000002086 -0.000005622 0.000007170 0.000000429 -0.000004345 0.000001393 -0.000002116 -0.000004133 0.000000670 -0.000004163 0.000000299 0.000000764 0.000006885 -0.000005122 -0.000000168 -0.000006769 0.000005790 0.000000553 -0.000004232 -0.000003946 -0.000003344 -0.000002503 -0.000003477 0.000005205 0.000002661 0.000001084 0.000012847 0.000008112 -0.000001537 -0.000009451 0.000001023 -0.000003724 -0.000005965 -0.000005146 -0.000001485 -0.000003793 -0.000004168 0.000001519 -0.000002979 -0.000002686 0.000007558 -0.000001238 0.000002210 0.000006484 -0.000000145 0.000002760 0.000000174 0.000004223 0.000004237 0.000003165 0.000002498 0.000004969 0.000007058 -0.000002713 0.000000500 0.000008265 -0.000000901 0.000002230 0.000005745 -0.000001673 0.000000828 -0.000004193 0.000001791 0.000000507 -0.000002578 -0.000000564 -0.000000560 -0.000005657 -0.000000284 -0.000002110 -0.000007754 -0.000000390 -0.000000653 -0.000005645 0.000004500 0.000001243 -0.000002792 -0.000004710 -0.000002869 -0.000005831 -0.000003067 -0.000004836 0.000006561 -0.000001906 -0.000000152 -0.000003685 -0.000002727 -0.000002098 -0.000004837 0.000006746 0.000003736 -0.000001040 0.000005901 0.000005364 0.000003971 -0.000006427 -0.000003894 -0.000005192 -0.000003546 -0.000004399 -0.000001107 -0.000005311 -0.000005294 0.000000082 -0.000004702 -0.000004664 322.2102999999998 AuxInfo=1/0/N:25,13,24,9,18,16,21,17,23,19,15,22,10,20,14,8,11,12,7,6,5,3,4,2,1/CRV:1.3,3.3,7.3,8.3,9.3,10.3,12.3,14.3,15.3,17.3,18.3,19.2,22.1,23.1/rA:48OOO1O1NNN2CCCC3C3CC3CCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s8;s5;s1s3s8;s4s5s6;s9;s2s10;s1;s15;s14;s16;s6;s6s7;s17;s2s21;s7s19;s18;s24;s8;s9;s9;s10;s10;s13;s13;s13;s15;s15;s16;s16;s17;s18;s18;s19;s20;s21;s22;s23;s24;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-CIBELES2-321 PAULAPLA Optimization pefurazoate CONF68 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 CONF68 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/CONF68/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 1.333 1.4584 1.3741 1.3652 1.2111 1.2218 1.4824 1.4814 1.3618 1.4287 1.3919 1.3747 1.3096 1.3869 1.5297 1.5415 1.0884 1.5307 1.0938 1.0922 1.4928 1.0879 1.0891 1.0948 1.0932 1.0924 1.3618 1.5153 1.0917 1.0915 1.5418 1.0947 1.0958 1.4336 1.0787 1.5019 1.093 1.0963 1.3635 1.0767 1.0781 1.3591 1.0793 1.078 1.0792 1.3326 1.0901 1.0858 1.0874 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 11 14 8 8 10 12 12 19 20 5 5 5 9 9 11 8 8 8 13 13 27 5 5 5 14 14 29 1 1 3 4 4 5 9 9 9 31 31 32 2 2 10 1 1 1 16 16 34 15 15 15 18 18 36 14 14 21 16 16 16 24 24 39 6 6 23 6 6 7 17 17 22 2 2 21 7 7 19 18 18 25 24 24 47 1 2 5 5 5 6 6 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 15 22 10 12 12 19 20 20 23 9 11 26 11 26 26 13 27 28 27 28 28 14 29 30 29 30 30 3 8 8 5 6 6 31 32 33 32 33 33 10 17 17 16 34 35 34 35 35 18 36 37 36 37 37 21 38 38 24 39 40 39 40 40 23 41 41 7 42 42 22 43 43 21 44 44 19 45 45 25 46 46 47 48 48 117.6756 107.2866 117.212 122.5163 115.9819 129.2256 123.7386 106.7979 105.7487 113.1108 109.7213 107.6638 112.944 108.4276 104.4689 112.0208 107.6674 109.9905 109.6666 109.8849 107.4817 114.2231 107.0719 108.087 110.4441 109.0598 107.7357 124.5387 110.0144 125.4019 124.872 118.7963 116.2942 111.0911 110.304 111.4998 107.8661 108.1579 107.7816 116.5191 109.5392 133.9089 107.3307 108.021 108.2244 111.9785 112.1466 108.9785 113.6721 109.1893 107.2427 109.4338 110.067 107.0063 106.6766 125.6739 127.6421 112.9849 109.5542 108.0026 109.7396 109.3879 106.9806 105.3616 122.1481 132.4394 111.5276 121.4716 126.9859 106.3106 127.4033 126.2861 110.1861 116.0766 133.737 110.5512 121.6662 127.7779 124.8258 115.9985 119.1594 121.746 121.3871 116.8664 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2.7265 -179.6029 -174.5412 64.5413 -53.3092 -177.8901 0.3153 -0.2126 179.9513 -53.68 73.422 -173.4548 150.5406 -82.3574 30.7658 -64.7429 172.6525 56.8333 92.6237 -29.9809 -145.8001 148.0837 -34.1795 -7.971 169.7658 137.383 -40.4983 -36.2512 145.8675 -175.0841 2.6194 -0.611 177.0926 175.9869 -5.3231 1.1345 179.8244 -1.1476 -179.7488 0.7414 -178.5314 -161.6886 -41.0365 75.7941 72.9265 -166.4214 -49.5907 -42.3527 78.2995 -164.8699 58.5479 -123.8061 -174.2564 3.3896 -56.6278 121.0182 60.3003 179.8585 -60.4245 -59.1851 60.3731 -179.9099 -177.1225 -57.5642 62.1527 110.3712 -67.281 -128.8807 53.4671 -10.6676 171.6802 -0.2916 -179.3633 177.4793 -1.5924 60.8135 -61.6817 -177.2936 179.2001 56.7049 -58.907 -57.9187 179.5861 63.9742 61.0569 -61.6255 -177.8124 -176.5828 60.7348 -55.452 -59.2553 178.0623 61.8754 0.1574 -179.7872 179.205 -0.7395 -115.0733 63.4386 7.5057 -173.9824 124.5843 -56.9038 -0.0629 179.1541 -177.428 1.789 0.0348 179.8309 179.9802 -0.2237 179.3064 -0.9624 0.8381 -179.4307 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00154 0.00218 0.00229 0.00261 0.00337 0.00375 0.00434 0.00536 0.00609 0.00734 0.01094 0.01127 0.01209 0.01257 0.01340 0.01495 0.01943 0.02037 0.02060 0.02330 0.02459 0.02834 0.03139 0.03248 0.03727 0.03796 0.03867 0.03929 0.03965 0.04186 0.04408 0.04543 0.04562 0.04585 0.04616 0.04784 0.05000 0.05112 0.05263 0.05497 0.05772 0.05949 0.06018 0.06195 0.06344 0.07141 0.07236 0.07405 0.07837 0.08982 0.09018 0.09447 0.09977 0.10176 0.10310 0.10467 0.10630 0.10657 0.11044 0.11161 0.11518 0.12043 0.12165 0.13195 0.13406 0.13545 0.14215 0.15888 0.16060 0.16133 0.16779 0.18410 0.18995 0.19486 0.19872 0.20369 0.20882 0.21625 0.21925 0.22275 0.22678 0.23498 0.23618 0.24222 0.24495 0.25880 0.26640 0.27782 0.28382 0.29299 0.30121 0.30420 0.30965 0.31546 0.31969 0.32440 0.32509 0.32734 0.32922 0.33024 0.33046 0.33146 0.33519 0.33599 0.33785 0.33876 0.34119 0.34202 0.34302 0.34408 0.34870 0.34934 0.35068 0.35277 0.35428 0.35544 0.36649 0.36925 0.37024 0.37378 0.37427 0.37592 0.37605 0.39744 0.42544 0.42742 0.43436 0.44831 0.45671 0.46416 0.48398 0.48985 0.54036 0.57680 0.61821 0.62036 0.78570 0.83184 Angle between quadratic step and forces= 75.05 degrees. 1 2 0.00023044 0.00000008 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 2.51898 2.75594 2.59663 2.57983 2.28858 2.30896 2.80127 2.79939 2.57347 2.69978 2.63040 2.59789 2.47476 2.62094 2.89072 2.91310 2.05686 2.89251 2.06699 2.06400 2.82095 2.05577 2.05812 2.06892 2.06592 2.06437 2.57344 2.86347 2.06296 2.06271 2.91356 2.06868 2.07080 2.70904 2.03842 2.83823 2.06551 2.07179 2.57657 2.03465 2.03731 2.56831 2.03954 2.03721 2.03935 2.51823 2.06005 2.05183 2.05481 2.05383 1.87250 2.04574 2.13831 2.02427 2.25541 2.15965 1.86398 1.84566 1.97416 1.91500 1.87909 1.97124 1.89242 1.82333 1.95513 1.87915 1.91970 1.91404 1.91785 1.87591 1.99357 1.86876 1.88647 1.92761 1.90345 1.88034 2.17361 1.92011 2.18868 2.17943 2.07339 2.02972 1.93891 1.92517 1.94604 1.88262 1.88771 1.88114 2.03364 1.91182 2.33715 1.87327 1.88532 1.88887 1.95439 1.95733 1.90203 1.98395 1.90571 1.87174 1.90998 1.92103 1.86761 1.86186 2.19342 2.22777 1.97196 1.91208 1.88500 1.91532 1.90918 1.86716 1.83891 2.13189 2.31150 1.94652 2.12008 2.21632 1.85547 2.22361 2.20411 1.92311 2.02592 2.33415 1.92948 2.12348 2.23015 2.17862 2.02456 2.07972 2.12487 2.11860 2.03970 0.04759 -3.13466 -3.04632 1.12646 -0.93042 -3.10477 0.00550 -0.00371 3.14074 -0.93689 1.28146 -3.02736 2.62743 -1.43741 0.53696 -1.12998 3.01336 0.99193 1.61659 -0.52326 -2.54469 2.58455 -0.59654 -0.13912 2.96297 2.39779 -0.70683 -0.63270 2.54587 -3.05579 0.04572 -0.01066 3.09085 3.07155 -0.09291 0.01980 3.13853 -0.02003 -3.13721 0.01294 -3.11596 -2.82200 -0.71622 1.32286 1.27281 -2.90460 -0.86552 -0.73919 1.36658 -2.87752 1.02185 -2.16082 -3.04135 0.05916 -0.98834 2.11217 1.05244 3.13912 -1.05461 -1.03297 1.05371 -3.14002 -3.09137 -1.00469 1.08477 1.92634 -1.17428 -2.24939 0.93318 -0.18618 2.99638 -0.00509 -3.13048 3.09760 -0.02779 1.06140 -1.07655 -3.09436 3.12763 0.98969 -1.02812 -1.01087 3.13437 1.11656 1.06564 -1.07557 -3.10341 -3.08195 1.06002 -0.96782 -1.03420 3.10777 1.07993 0.00275 -3.13788 3.12772 -0.01291 -2.00841 1.10721 0.13100 -3.03657 2.17441 -0.99316 -0.00110 3.12683 -3.09670 0.03122 0.00061 3.13864 3.14125 -0.00390 3.12949 -0.01680 0.01463 -3.13166 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 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-0.00001 0.00004 0.00004 -0.00006 -0.00002 0.00000 0.00001 0.00003 0.00001 0.00002 0.00003 -0.00001 -0.00000 0.00001 0.00011 0.00014 0.00009 0.00012 0.00012 0.00015 0.00005 0.00006 0.00006 0.00005 0.00006 0.00006 0.00001 0.00003 0.00002 0.00023 0.00032 0.00027 0.00036 0.00024 0.00033 0.00002 -0.00004 -0.00006 -0.00013 -0.00014 -0.00016 -0.00016 -0.00012 -0.00014 -0.00014 -0.00013 -0.00015 -0.00016 -0.00013 -0.00011 -0.00012 -0.00010 -0.00008 -0.00009 -0.00009 -0.00007 -0.00008 -0.00002 -0.00001 0.00005 0.00006 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00006 0.00001 0.00003 -0.00002 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00003 -0.00001 0.00004 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 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-0.00022 -0.00000 -0.00003 0.00010 0.00013 0.00019 0.00022 0.00005 0.00008 -0.00003 -0.00001 -0.00008 -0.00008 -0.00000 -0.00001 0.00004 0.00004 -0.00006 -0.00002 0.00000 0.00001 0.00003 0.00001 0.00002 0.00003 -0.00001 -0.00000 0.00001 0.00011 0.00014 0.00009 0.00012 0.00012 0.00015 0.00005 0.00006 0.00006 0.00005 0.00006 0.00006 0.00001 0.00003 0.00002 0.00023 0.00032 0.00027 0.00036 0.00024 0.00033 0.00002 -0.00004 -0.00006 -0.00013 -0.00014 -0.00016 -0.00016 -0.00012 -0.00014 -0.00014 -0.00013 -0.00015 -0.00016 -0.00013 -0.00011 -0.00012 -0.00010 -0.00008 -0.00009 -0.00009 -0.00007 -0.00008 -0.00002 -0.00001 0.00005 0.00006 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00006 0.00001 0.00003 -0.00002 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 2.51898 2.75594 2.59663 2.57982 2.28859 2.30895 2.80130 2.79937 2.57351 2.69976 2.63041 2.59789 2.47477 2.62095 2.89073 2.91309 2.05685 2.89251 2.06698 2.06400 2.82096 2.05577 2.05812 2.06892 2.06592 2.06437 2.57344 2.86347 2.06296 2.06271 2.91355 2.06868 2.07080 2.70903 2.03842 2.83824 2.06550 2.07179 2.57656 2.03464 2.03731 2.56831 2.03954 2.03721 2.03935 2.51823 2.06004 2.05183 2.05481 2.05381 1.87251 2.04574 2.13826 2.02425 2.25543 2.15963 1.86397 1.84565 1.97414 1.91501 1.87907 1.97124 1.89245 1.82333 1.95512 1.87915 1.91967 1.91406 1.91785 1.87594 1.99360 1.86876 1.88646 1.92763 1.90342 1.88033 2.17361 1.92012 2.18867 2.17942 2.07340 2.02971 1.93891 1.92517 1.94603 1.88262 1.88771 1.88115 2.03362 1.91181 2.33717 1.87329 1.88533 1.88886 1.95440 1.95731 1.90203 1.98395 1.90574 1.87170 1.90998 1.92103 1.86762 1.86186 2.19343 2.22777 1.97196 1.91208 1.88501 1.91530 1.90918 1.86717 1.83891 2.13190 2.31149 1.94653 2.12007 2.21633 1.85547 2.22360 2.20411 1.92311 2.02593 2.33413 1.92949 2.12347 2.23014 2.17860 2.02457 2.07972 2.12487 2.11860 2.03970 0.04755 -3.13467 -3.04629 1.12647 -0.93040 -3.10472 0.00549 -0.00370 3.14076 -0.93693 1.28140 -3.02741 2.62758 -1.43727 0.53711 -1.13002 3.01327 0.99187 1.61636 -0.52354 -2.54494 2.58436 -0.59677 -0.13912 2.96294 2.39788 -0.70670 -0.63251 2.54609 -3.05574 0.04580 -0.01070 3.09084 3.07147 -0.09299 0.01980 3.13852 -0.01999 -3.13717 0.01288 -3.11598 -2.82200 -0.71621 1.32288 1.27281 -2.90458 -0.86549 -0.73920 1.36658 -2.87751 1.02196 -2.16069 -3.04126 0.05928 -0.98822 2.11232 1.05249 3.13919 -1.05454 -1.03292 1.05377 -3.13996 -3.09136 -1.00466 1.08479 1.92657 -1.17395 -2.24912 0.93354 -0.18594 2.99672 -0.00507 -3.13052 3.09753 -0.02792 1.06126 -1.07671 -3.09452 3.12751 0.98955 -1.02826 -1.01100 3.13422 1.11640 1.06551 -1.07568 -3.10353 -3.08205 1.05994 -0.96791 -1.03429 3.10770 1.07985 0.00273 -3.13789 3.12777 -0.01285 -2.00841 1.10721 0.13099 -3.03658 2.17440 -0.99318 -0.00104 3.12684 -3.09668 0.03121 0.00061 3.13864 3.14125 -0.00391 3.12949 -0.01680 0.01463 -3.13165 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000002 0.001333 0.000230 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.822937e-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 1.333 1.4584 1.3741 1.3652 1.2111 1.2218 1.4824 1.4814 1.3618 1.4287 1.3919 1.3747 1.3096 1.3869 1.5297 1.5415 1.0884 1.5307 1.0938 1.0922 1.4928 1.0879 1.0891 1.0948 1.0932 1.0924 1.3618 1.5153 1.0917 1.0915 1.5418 1.0947 1.0958 1.4336 1.0787 1.5019 1.093 1.0963 1.3635 1.0767 1.0781 1.3591 1.0793 1.078 1.0792 1.3326 1.0901 1.0858 1.0874 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 11 14 8 8 10 12 12 19 20 5 5 5 9 9 11 8 8 8 13 13 27 5 5 5 14 14 29 1 1 3 4 4 5 9 9 9 31 31 32 2 2 10 1 1 1 16 16 34 15 15 15 18 18 36 14 14 21 16 16 16 24 24 39 6 6 23 6 6 7 17 17 22 2 2 21 7 7 19 18 18 25 24 24 47 1 2 5 5 5 6 6 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 15 22 10 12 12 19 20 20 23 9 11 26 11 26 26 13 27 28 27 28 28 14 29 30 29 30 30 3 8 8 5 6 6 31 32 33 32 33 33 10 17 17 16 34 35 34 35 35 18 36 37 36 37 37 21 38 38 24 39 40 39 40 40 23 41 41 7 42 42 22 43 43 21 44 44 19 45 45 25 46 46 47 48 48 117.6756 107.2866 117.212 122.5163 115.9819 129.2256 123.7386 106.7979 105.7487 113.1108 109.7213 107.6638 112.944 108.4276 104.4689 112.0208 107.6674 109.9905 109.6666 109.8849 107.4817 114.2231 107.0719 108.087 110.4441 109.0598 107.7357 124.5387 110.0144 125.4019 124.872 118.7963 116.2942 111.0911 110.304 111.4998 107.8661 108.1579 107.7816 116.5191 109.5392 133.9089 107.3307 108.021 108.2244 111.9785 112.1466 108.9785 113.6721 109.1893 107.2427 109.4338 110.067 107.0063 106.6766 125.6739 127.6421 112.9849 109.5542 108.0026 109.7396 109.3879 106.9806 105.3616 122.1481 132.4394 111.5276 121.4716 126.9859 106.3106 127.4033 126.2861 110.1861 116.0766 133.737 110.5512 121.6662 127.7779 124.8258 115.9985 119.1594 121.746 121.3871 116.8664 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2.7265 -179.6029 -174.5412 64.5413 -53.3092 -177.8901 0.3153 -0.2126 179.9513 -53.68 73.422 -173.4548 150.5406 -82.3574 30.7658 -64.7429 172.6525 56.8333 92.6237 -29.9809 -145.8001 148.0837 -34.1795 -7.971 169.7658 137.383 -40.4983 -36.2512 145.8675 -175.0841 2.6194 -0.611 177.0926 175.9869 -5.3231 1.1345 179.8244 -1.1476 -179.7488 0.7414 -178.5314 -161.6886 -41.0365 75.7941 72.9265 -166.4214 -49.5907 -42.3527 78.2995 -164.8699 58.5479 -123.8061 -174.2564 3.3896 -56.6278 121.0182 60.3003 179.8585 -60.4245 -59.1851 60.3731 -179.9099 -177.1225 -57.5642 62.1527 110.3712 -67.281 -128.8807 53.4671 -10.6676 171.6802 -0.2916 -179.3633 177.4793 -1.5924 60.8135 -61.6817 -177.2936 179.2001 56.7049 -58.907 -57.9187 179.5861 63.9742 61.0569 -61.6255 -177.8124 -176.5828 60.7348 -55.452 -59.2553 178.0623 61.8754 0.1574 -179.7872 179.205 -0.7395 -115.0733 63.4386 7.5057 -173.9824 124.5843 -56.9038 -0.0629 179.1541 -177.428 1.789 0.0348 179.8309 179.9802 -0.2237 179.3064 -0.9624 0.8381 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2392.9532169719 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 -0.0602509160 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 4.058294 0.000000 2.252570 3.128712 0.000000 3.650351 4.725204 5.155358 0.000000 2.816378 3.443751 3.461276 2.291324 0.000000 3.296598 5.682026 4.898642 2.283793 2.370516 0.000000 4.581793 7.754931 6.430035 4.095062 4.550923 2.219508 0.000000 2.357924 3.613048 2.450729 3.585863 1.482370 2.889051 4.722977 0.000000 3.713953 3.716798 2.871417 4.799968 2.513469 4.147537 5.936383 1.529704 0.000000 3.651478 2.438891 3.793384 2.734025 1.481372 3.709420 5.917750 2.529867 3.022934 0.000000 1.332989 3.302549 1.211064 4.081327 2.473057 3.694842 5.273519 1.541546 2.560252 3.151613 0.000000 2.994866 4.471358 4.375977 1.221849 1.361820 1.428664 3.577589 2.494446 3.746322 2.411758 3.234069 0.000000 4.316845 4.916793 3.228459 6.055749 3.841546 4.961499 6.341732 2.537462 1.530652 4.528775 3.187560 4.910530 0.000000 3.409671 1.374076 3.315815 3.381918 2.497492 4.586370 6.674199 3.121231 3.692818 1.492783 2.988768 3.277645 5.054442 0.000000 1.458379 4.598006 2.713490 4.683031 4.178793 4.576182 5.535730 3.734785 4.945058 4.768840 2.389471 4.274285 5.391934 4.128607 0.000000 2.395730 5.829908 4.182877 4.787061 4.924107 4.655755 5.112308 4.723345 6.103236 5.643118 3.644280 4.591398 6.559862 5.121942 1.515282 0.000000 3.371259 2.234785 3.734289 3.467052 3.322031 4.935034 6.814507 3.951140 4.809509 2.627274 3.414801 3.673142 6.057037 1.361805 3.676050 4.454250 0.000000 2.934826 6.877011 4.820170 5.204865 5.302641 4.418962 4.244850 4.949315 6.332499 6.332555 4.142812 4.827089 6.558409 6.120862 2.559141 1.541788 5.672973 0.000000 4.133582 6.411368 5.370839 3.521903 3.021888 1.391949 2.260599 3.147873 4.037497 4.417372 4.249100 2.548278 4.564426 5.481977 5.476527 5.664542 6.051102 5.182814 0.000000 3.692730 6.672734 5.660554 2.865622 3.594834 1.374743 1.309589 4.011414 5.372985 4.858233 4.466248 2.472384 6.036366 5.518242 4.677292 4.311469 5.573168 3.806403 2.221143 0.000000 4.029250 2.234138 3.810392 4.888371 4.482802 6.196031 8.007251 4.786584 5.431568 3.725702 3.932263 5.004582 6.517790 2.242781 3.927474 4.872068 1.433560 6.244770 7.250873 6.803949 0.000000 4.372865 1.365190 3.446829 5.449383 4.490941 6.529353 8.471044 4.579738 4.841282 3.598259 3.845061 5.339707 5.871196 2.206052 4.471308 5.677869 2.235304 6.925841 7.390124 7.341327 1.359092 0.000000 4.804368 7.615738 6.271619 4.388158 4.271482 2.191364 1.386942 4.285458 5.227512 5.691405 5.155426 3.593099 5.514834 6.652611 5.972587 5.873626 7.062198 5.064469 1.363460 2.150488 8.249084 8.498935 0.000000 3.612913 7.504658 4.955818 6.471177 6.157931 5.420379 5.122406 5.465729 6.645853 7.221542 4.543809 5.913352 6.536556 6.970020 3.077310 2.537984 6.630584 1.501926 5.915737 4.933984 6.998892 7.505406 5.728112 0.000000 3.862087 7.674181 4.843095 6.834473 6.154850 5.428234 5.085791 5.224302 6.207029 7.326679 4.483835 6.067386 5.825191 7.241338 3.679713 3.568679 7.143543 2.513476 5.616730 5.113895 7.536549 7.832308 5.399147 1.332588 0.000000 2.525646 4.685023 3.079457 3.809027 2.088369 2.419084 3.903864 1.088443 2.139470 3.424380 2.097504 2.612075 2.627781 4.107669 3.917159 4.677110 4.796259 4.556344 2.379232 3.429441 5.686516 5.589133 3.365669 5.001174 4.616151 0.000000 4.482076 4.224473 3.920493 4.773798 2.602344 4.128505 5.957715 2.133541 1.093802 3.047022 3.470185 3.751866 2.160142 4.072300 5.812960 6.856393 5.286565 7.019603 3.837329 5.453417 6.058892 5.482861 5.102099 7.439494 6.989309 2.565395 0.000000 3.995194 2.921347 2.684103 5.134483 2.898360 4.911849 6.826046 2.162244 1.092221 2.881520 2.729445 4.242835 2.161739 3.247256 5.051958 6.347936 4.434421 6.808515 4.994676 6.129255 4.845132 4.050051 6.218920 7.126688 6.789159 3.035772 1.762701 0.000000 4.381557 3.210255 4.828137 2.373864 2.079449 3.833961 6.006581 3.417926 3.963350 1.087864 4.104408 2.474237 5.476191 2.132210 5.466760 6.135500 2.957627 6.817977 4.621968 4.906194 4.193776 4.257330 5.856231 7.855866 8.046258 4.158440 3.779424 3.892721 0.000000 4.351918 2.478913 3.994038 3.707864 2.093419 4.377803 6.579917 2.748316 2.640892 1.089111 3.559446 3.241055 4.155716 2.115748 5.496053 6.511856 3.438166 7.147174 4.806332 5.640256 4.288215 3.816132 6.147307 7.902125 7.861242 3.687453 2.486912 2.326346 1.758255 0.000000 4.524943 5.769633 3.913465 6.111093 4.059706 4.646288 5.730691 2.803561 2.178901 5.014341 3.625047 4.904285 1.094824 5.704462 5.669143 6.652193 6.648978 6.402608 3.994608 5.635344 7.251967 6.741793 4.784004 6.348810 5.517172 2.454319 2.506601 3.076725 5.862487 4.745029 0.000000 5.346509 5.348018 4.013204 6.914926 4.652072 5.911052 7.317191 3.484012 2.167805 5.131346 4.148216 5.798825 1.093236 5.674471 6.377801 7.603453 6.776891 7.637758 5.425782 7.042231 7.146232 6.334023 6.395804 7.563313 6.802075 3.661048 2.501571 2.486323 6.055660 4.551614 1.768674 0.000000 4.009416 4.898422 2.643208 6.386161 4.248705 5.336885 6.603932 2.809655 2.182181 4.917605 2.893461 5.277375 1.092415 5.145023 4.848318 6.088558 5.983693 6.128387 5.101959 6.268056 6.263155 5.634671 5.940802 5.931938 5.211805 2.918956 3.077950 2.532650 5.939763 4.673659 1.771284 1.765778 0.000000 2.074532 4.002350 2.767128 4.797562 4.350157 5.154738 6.359207 4.084918 5.178064 4.593859 2.692770 4.562034 5.791486 3.647918 1.091673 2.173942 2.987923 3.513353 6.152334 5.368603 2.970365 3.625699 6.786685 4.076941 4.726845 4.517438 6.045636 5.062892 5.269883 5.322738 6.235398 6.695192 5.256694 0.000000 2.077019 5.053562 2.592268 5.624595 4.811506 5.227466 6.038490 4.050955 5.058798 5.451487 2.618559 5.065286 5.205541 4.825320 1.091537 2.175905 4.521227 2.825007 5.925961 5.352949 4.565478 4.890204 6.361908 2.766291 3.157079 4.152442 6.027026 5.164743 6.262195 6.035038 5.487772 6.149617 4.480840 1.777147 0.000000 2.641101 5.707267 4.621484 4.072620 4.668718 4.333003 4.902944 4.806016 6.262521 5.288791 3.927432 4.129917 6.938738 4.805306 2.141236 1.094698 4.011496 2.167624 5.517108 3.930300 4.629796 5.595880 5.772429 3.469837 4.478171 4.829443 6.895379 6.493010 5.605463 6.260265 7.035805 7.981653 6.608715 2.481886 3.067563 0.000000 3.334325 6.403412 4.797520 5.737863 5.921543 5.744973 6.106058 5.691588 7.004377 6.515121 4.474646 5.631413 7.404098 5.814000 2.116907 1.095819 4.991170 2.176544 6.755604 5.345135 5.154715 6.030352 6.920684 2.790613 3.978977 5.698649 7.815234 7.156639 7.009248 7.376572 7.551680 8.417576 6.828792 2.466247 2.501713 1.760934 0.000000 3.418448 3.273933 4.371553 2.915333 3.471062 4.603246 6.322199 4.291083 5.376233 3.032799 3.824372 3.401420 6.623236 2.175177 3.683386 4.092021 1.078688 5.283971 5.859177 5.033894 2.259972 3.283283 6.747589 6.422351 7.065253 4.965616 5.782159 5.180875 3.093169 4.016368 7.075671 7.430935 6.580141 3.120371 4.678234 3.420969 4.647740 0.000000 2.614563 6.623837 4.629943 4.526174 4.567531 3.422372 3.220633 4.251205 5.659442 5.747401 3.753267 4.019592 5.921521 5.781408 2.821083 2.167918 5.529935 1.093018 4.109786 2.824112 6.298208 6.886403 3.977882 2.135270 2.636573 3.719466 6.239273 6.259145 6.201855 6.531330 5.662037 7.013404 5.644203 3.815391 3.181767 2.499653 3.074783 5.145089 0.000000 3.893763 7.737852 5.874656 5.593966 6.063274 4.906333 4.371325 5.877298 7.308297 7.079786 5.156892 5.390748 7.582011 6.885439 3.478533 2.150329 6.319623 1.096345 5.713151 4.023636 6.935531 7.745251 5.409955 2.133305 3.232800 5.448832 7.928732 7.805320 7.441831 7.960959 7.369582 8.668396 7.195881 4.308803 3.822708 2.443645 2.495424 5.777296 1.759715 0.000000 4.517629 6.193969 5.322954 3.929496 2.920965 2.166038 3.319649 2.950796 3.446991 4.196346 4.309095 2.875313 3.973924 5.406083 5.939615 6.357044 6.194921 5.989912 1.076688 3.246431 7.349734 7.300454 2.235967 6.615833 6.196824 2.313845 3.033729 4.437626 4.459131 4.344474 3.411336 4.699425 4.697143 6.534705 6.320953 6.253461 7.445511 6.164148 4.947579 6.622578 0.000000 3.682164 6.679970 5.830728 2.744587 3.958030 2.144706 2.139189 4.501598 5.962721 5.032680 4.674737 2.745967 6.718419 5.461745 4.411253 3.794701 5.257172 3.466654 3.247575 1.078099 6.464273 7.183541 3.205170 4.801260 5.258687 4.094283 6.133719 6.590289 5.007628 5.947586 6.433571 7.750177 6.845009 5.013879 5.213592 3.217090 4.750203 4.558962 2.695719 3.504154 4.224351 0.000000 4.592311 3.274703 4.504396 5.592036 5.426989 6.939189 8.598998 5.698664 6.417965 4.752381 4.688909 5.809393 7.421765 3.289955 4.159816 4.927995 2.258220 6.409374 8.062230 7.389387 1.079279 2.179031 8.969917 7.141258 7.818356 6.529317 7.091964 5.848863 5.148214 5.360503 8.139707 8.073977 7.069469 3.096689 4.769760 4.689723 4.985400 2.747945 6.632231 7.008575 8.249675 6.924950 0.000000 5.161474 2.078412 3.855377 6.502110 5.383276 7.473508 9.399111 5.294253 5.328734 4.493471 4.510056 6.326750 6.194112 3.201649 5.145736 6.430159 3.305769 7.675396 8.251535 8.311166 2.243923 1.078046 9.369102 8.102311 8.367926 6.306144 6.012346 4.418673 5.194121 4.524642 7.151759 6.521345 5.874401 4.288727 5.383264 6.462331 6.685854 4.338256 7.693490 8.532786 8.095570 8.186053 2.744646 0.000000 5.709453 8.518351 7.029578 5.437323 5.192512 3.247545 2.158643 5.066528 5.820409 6.610908 5.978079 4.621960 5.891301 7.621101 6.849276 6.750682 8.091250 5.799262 2.196915 3.174610 9.251105 9.436589 1.079179 6.279450 5.785066 4.079808 5.634226 6.868175 6.795328 6.965269 5.016942 6.686036 6.352738 7.714081 7.130070 6.731353 7.768490 7.811763 4.739540 6.111420 2.751866 4.193162 9.984677 10.267741 0.000000 4.382849 8.074185 5.556363 7.306760 7.063244 6.434256 6.125186 6.379733 7.528041 8.024135 5.307366 6.837231 7.396375 7.614345 3.531220 2.897721 7.142557 2.208975 6.990744 5.905938 7.343412 7.904662 6.796521 1.090129 2.092796 6.001975 8.376775 7.917080 8.664673 8.721330 7.279568 8.391219 6.698122 4.375484 3.115978 3.871526 2.717787 6.935173 3.088837 2.532980 7.690228 5.656457 7.335360 8.430210 7.338744 0.000000 4.751089 8.358507 5.375559 7.872101 7.045849 6.427463 6.046601 5.989643 6.802111 8.186157 5.210794 7.063741 6.211918 8.058002 4.465308 4.460965 7.991154 3.503674 6.504102 6.159021 8.259559 8.466412 6.262540 2.115965 1.085784 5.397159 7.625069 7.350901 8.965628 8.643957 5.905481 7.098483 5.496743 5.445196 3.744777 5.439020 4.705478 7.989769 3.719150 4.141124 7.004309 6.337902 8.507024 8.896706 6.530894 2.435240 0.000000 3.566658 7.348939 4.578805 6.277779 5.471682 4.639228 4.320523 4.513397 5.462601 6.746160 4.058754 5.398527 5.064284 6.863495 3.808100 3.849554 6.936136 2.773472 4.655469 4.442795 7.479642 7.693619 4.446807 2.113638 1.087357 3.766071 6.154017 6.165960 7.452079 7.224320 4.630931 6.057473 4.598738 4.879784 3.432454 4.607883 4.502813 6.875193 2.443074 3.556394 5.194728 4.784809 7.901434 8.279016 4.795859 3.072509 1.851582 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2746012 0.1973746 0.1668752 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 688 RedAO= T EigKep= 2.27D-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= 709 708 708 708 709 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1165.28943488151 -1165.28943488 1 1.160434927861e+03 -7.502483091498e+03 2.783863654900e+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= 810000000 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= 2.12D+02 4.16D+00. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 5.48D-14 1.00D-09 XBig12= 3.94D+01 8.66D-01. 144 vectors produced by pass 2 Test12= 5.48D-14 1.00D-09 XBig12= 3.54D-01 5.78D-02. 144 vectors produced by pass 3 Test12= 5.48D-14 1.00D-09 XBig12= 1.68D-03 4.72D-03. 144 vectors produced by pass 4 Test12= 5.48D-14 1.00D-09 XBig12= 3.38D-06 1.58D-04. 122 vectors produced by pass 5 Test12= 5.48D-14 1.00D-09 XBig12= 6.58D-09 5.59D-06. 37 vectors produced by pass 6 Test12= 5.48D-14 1.00D-09 XBig12= 9.32D-12 2.72D-07. 3 vectors produced by pass 7 Test12= 5.48D-14 1.00D-09 XBig12= 1.27D-14 1.22D-08. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 882 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 320.37 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 337.225 21.387 298.247 11.383 -25.165 325.649 355.979 19.789 324.697 19.856 -32.862 371.233 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT183823.700S Wed Jan 12 17:56:00 2022 1.14427714e+00 2.10974038e-01 8.96586830e-01 3.37225343e+02 2.13873094e+01 2.98247042e+02 1.13827282e+01 -2.51646959e+01 3.25649028e+02 -11.3513 -0.0006 0.0006 0.0008 5.0831 8.7139 18.4770 27.7285 29.0049 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 18.0310 27.2918 28.3936 39.8740 48.9161 53.0031 66.1832 72.1208 76.2308 88.4306 96.7576 107.8276 114.6077 128.1325 170.1228 179.1148 187.8690 219.6800 235.1157 244.2529 255.1651 273.6781 288.5765 330.7197 356.0095 365.4409 376.5015 436.2392 439.8124 465.8715 484.4147 512.2996 560.0233 602.5727 610.7976 636.3242 650.6329 659.3602 666.4688 718.9701 743.6645 753.5964 755.1443 770.6062 789.2991 803.8013 830.8760 841.5297 846.7448 875.4900 885.0860 886.9928 899.3763 902.1544 903.1839 918.6698 923.0809 935.0484 944.0528 947.0806 965.3443 975.3404 995.2754 1020.3075 1031.9611 1036.7881 1060.1977 1067.5400 1088.9776 1090.8997 1095.5128 1112.7631 1122.1422 1143.2285 1151.7123 1155.1431 1157.0886 1202.6077 1221.3866 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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/CONF68/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 CONF68 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 2392.9532169719 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 -0.0602509160 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 4.058294 0.000000 2.252570 3.128712 0.000000 3.650351 4.725204 5.155358 0.000000 2.816378 3.443751 3.461276 2.291324 0.000000 3.296598 5.682026 4.898642 2.283793 2.370516 0.000000 4.581793 7.754931 6.430035 4.095062 4.550923 2.219508 0.000000 2.357924 3.613048 2.450729 3.585863 1.482370 2.889051 4.722977 0.000000 3.713953 3.716798 2.871417 4.799968 2.513469 4.147537 5.936383 1.529704 0.000000 3.651478 2.438891 3.793384 2.734025 1.481372 3.709420 5.917750 2.529867 3.022934 0.000000 1.332989 3.302549 1.211064 4.081327 2.473057 3.694842 5.273519 1.541546 2.560252 3.151613 0.000000 2.994866 4.471358 4.375977 1.221849 1.361820 1.428664 3.577589 2.494446 3.746322 2.411758 3.234069 0.000000 4.316845 4.916793 3.228459 6.055749 3.841546 4.961499 6.341732 2.537462 1.530652 4.528775 3.187560 4.910530 0.000000 3.409671 1.374076 3.315815 3.381918 2.497492 4.586370 6.674199 3.121231 3.692818 1.492783 2.988768 3.277645 5.054442 0.000000 1.458379 4.598006 2.713490 4.683031 4.178793 4.576182 5.535730 3.734785 4.945058 4.768840 2.389471 4.274285 5.391934 4.128607 0.000000 2.395730 5.829908 4.182877 4.787061 4.924107 4.655755 5.112308 4.723345 6.103236 5.643118 3.644280 4.591398 6.559862 5.121942 1.515282 0.000000 3.371259 2.234785 3.734289 3.467052 3.322031 4.935034 6.814507 3.951140 4.809509 2.627274 3.414801 3.673142 6.057037 1.361805 3.676050 4.454250 0.000000 2.934826 6.877011 4.820170 5.204865 5.302641 4.418962 4.244850 4.949315 6.332499 6.332555 4.142812 4.827089 6.558409 6.120862 2.559141 1.541788 5.672973 0.000000 4.133582 6.411368 5.370839 3.521903 3.021888 1.391949 2.260599 3.147873 4.037497 4.417372 4.249100 2.548278 4.564426 5.481977 5.476527 5.664542 6.051102 5.182814 0.000000 3.692730 6.672734 5.660554 2.865622 3.594834 1.374743 1.309589 4.011414 5.372985 4.858233 4.466248 2.472384 6.036366 5.518242 4.677292 4.311469 5.573168 3.806403 2.221143 0.000000 4.029250 2.234138 3.810392 4.888371 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2.525646 4.685023 3.079457 3.809027 2.088369 2.419084 3.903864 1.088443 2.139470 3.424380 2.097504 2.612075 2.627781 4.107669 3.917159 4.677110 4.796259 4.556344 2.379232 3.429441 5.686516 5.589133 3.365669 5.001174 4.616151 0.000000 4.482076 4.224473 3.920493 4.773798 2.602344 4.128505 5.957715 2.133541 1.093802 3.047022 3.470185 3.751866 2.160142 4.072300 5.812960 6.856393 5.286565 7.019603 3.837329 5.453417 6.058892 5.482861 5.102099 7.439494 6.989309 2.565395 0.000000 3.995194 2.921347 2.684103 5.134483 2.898360 4.911849 6.826046 2.162244 1.092221 2.881520 2.729445 4.242835 2.161739 3.247256 5.051958 6.347936 4.434421 6.808515 4.994676 6.129255 4.845132 4.050051 6.218920 7.126688 6.789159 3.035772 1.762701 0.000000 4.381557 3.210255 4.828137 2.373864 2.079449 3.833961 6.006581 3.417926 3.963350 1.087864 4.104408 2.474237 5.476191 2.132210 5.466760 6.135500 2.957627 6.817977 4.621968 4.906194 4.193776 4.257330 5.856231 7.855866 8.046258 4.158440 3.779424 3.892721 0.000000 4.351918 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5.605463 6.260265 7.035805 7.981653 6.608715 2.481886 3.067563 0.000000 3.334325 6.403412 4.797520 5.737863 5.921543 5.744973 6.106058 5.691588 7.004377 6.515121 4.474646 5.631413 7.404098 5.814000 2.116907 1.095819 4.991170 2.176544 6.755604 5.345135 5.154715 6.030352 6.920684 2.790613 3.978977 5.698649 7.815234 7.156639 7.009248 7.376572 7.551680 8.417576 6.828792 2.466247 2.501713 1.760934 0.000000 3.418448 3.273933 4.371553 2.915333 3.471062 4.603246 6.322199 4.291083 5.376233 3.032799 3.824372 3.401420 6.623236 2.175177 3.683386 4.092021 1.078688 5.283971 5.859177 5.033894 2.259972 3.283283 6.747589 6.422351 7.065253 4.965616 5.782159 5.180875 3.093169 4.016368 7.075671 7.430935 6.580141 3.120371 4.678234 3.420969 4.647740 0.000000 2.614563 6.623837 4.629943 4.526174 4.567531 3.422372 3.220633 4.251205 5.659442 5.747401 3.753267 4.019592 5.921521 5.781408 2.821083 2.167918 5.529935 1.093018 4.109786 2.824112 6.298208 6.886403 3.977882 2.135270 2.636573 3.719466 6.239273 6.259145 6.201855 6.531330 5.662037 7.013404 5.644203 3.815391 3.181767 2.499653 3.074783 5.145089 0.000000 3.893763 7.737852 5.874656 5.593966 6.063274 4.906333 4.371325 5.877298 7.308297 7.079786 5.156892 5.390748 7.582011 6.885439 3.478533 2.150329 6.319623 1.096345 5.713151 4.023636 6.935531 7.745251 5.409955 2.133305 3.232800 5.448832 7.928732 7.805320 7.441831 7.960959 7.369582 8.668396 7.195881 4.308803 3.822708 2.443645 2.495424 5.777296 1.759715 0.000000 4.517629 6.193969 5.322954 3.929496 2.920965 2.166038 3.319649 2.950796 3.446991 4.196346 4.309095 2.875313 3.973924 5.406083 5.939615 6.357044 6.194921 5.989912 1.076688 3.246431 7.349734 7.300454 2.235967 6.615833 6.196824 2.313845 3.033729 4.437626 4.459131 4.344474 3.411336 4.699425 4.697143 6.534705 6.320953 6.253461 7.445511 6.164148 4.947579 6.622578 0.000000 3.682164 6.679970 5.830728 2.744587 3.958030 2.144706 2.139189 4.501598 5.962721 5.032680 4.674737 2.745967 6.718419 5.461745 4.411253 3.794701 5.257172 3.466654 3.247575 1.078099 6.464273 7.183541 3.205170 4.801260 5.258687 4.094283 6.133719 6.590289 5.007628 5.947586 6.433571 7.750177 6.845009 5.013879 5.213592 3.217090 4.750203 4.558962 2.695719 3.504154 4.224351 0.000000 4.592311 3.274703 4.504396 5.592036 5.426989 6.939189 8.598998 5.698664 6.417965 4.752381 4.688909 5.809393 7.421765 3.289955 4.159816 4.927995 2.258220 6.409374 8.062230 7.389387 1.079279 2.179031 8.969917 7.141258 7.818356 6.529317 7.091964 5.848863 5.148214 5.360503 8.139707 8.073977 7.069469 3.096689 4.769760 4.689723 4.985400 2.747945 6.632231 7.008575 8.249675 6.924950 0.000000 5.161474 2.078412 3.855377 6.502110 5.383276 7.473508 9.399111 5.294253 5.328734 4.493471 4.510056 6.326750 6.194112 3.201649 5.145736 6.430159 3.305769 7.675396 8.251535 8.311166 2.243923 1.078046 9.369102 8.102311 8.367926 6.306144 6.012346 4.418673 5.194121 4.524642 7.151759 6.521345 5.874401 4.288727 5.383264 6.462331 6.685854 4.338256 7.693490 8.532786 8.095570 8.186053 2.744646 0.000000 5.709453 8.518351 7.029578 5.437323 5.192512 3.247545 2.158643 5.066528 5.820409 6.610908 5.978079 4.621960 5.891301 7.621101 6.849276 6.750682 8.091250 5.799262 2.196915 3.174610 9.251105 9.436589 1.079179 6.279450 5.785066 4.079808 5.634226 6.868175 6.795328 6.965269 5.016942 6.686036 6.352738 7.714081 7.130070 6.731353 7.768490 7.811763 4.739540 6.111420 2.751866 4.193162 9.984677 10.267741 0.000000 4.382849 8.074185 5.556363 7.306760 7.063244 6.434256 6.125186 6.379733 7.528041 8.024135 5.307366 6.837231 7.396375 7.614345 3.531220 2.897721 7.142557 2.208975 6.990744 5.905938 7.343412 7.904662 6.796521 1.090129 2.092796 6.001975 8.376775 7.917080 8.664673 8.721330 7.279568 8.391219 6.698122 4.375484 3.115978 3.871526 2.717787 6.935173 3.088837 2.532980 7.690228 5.656457 7.335360 8.430210 7.338744 0.000000 4.751089 8.358507 5.375559 7.872101 7.045849 6.427463 6.046601 5.989643 6.802111 8.186157 5.210794 7.063741 6.211918 8.058002 4.465308 4.460965 7.991154 3.503674 6.504102 6.159021 8.259559 8.466412 6.262540 2.115965 1.085784 5.397159 7.625069 7.350901 8.965628 8.643957 5.905481 7.098483 5.496743 5.445196 3.744777 5.439020 4.705478 7.989769 3.719150 4.141124 7.004309 6.337902 8.507024 8.896706 6.530894 2.435240 0.000000 3.566658 7.348939 4.578805 6.277779 5.471682 4.639228 4.320523 4.513397 5.462601 6.746160 4.058754 5.398527 5.064284 6.863495 3.808100 3.849554 6.936136 2.773472 4.655469 4.442795 7.479642 7.693619 4.446807 2.113638 1.087357 3.766071 6.154017 6.165960 7.452079 7.224320 4.630931 6.057473 4.598738 4.879784 3.432454 4.607883 4.502813 6.875193 2.443074 3.556394 5.194728 4.784809 7.901434 8.279016 4.795859 3.072509 1.851582 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2746012 0.1973746 0.1668752 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 688 RedAO= T EigKep= 2.27D-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= 709 709 709 709 709 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1165.28943488133 -1165.28943488 1 1.160434933183e+03 -7.502483096804e+03 2.783863654884e+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. PT1512.400S Wed Jan 12 17:57:01 2022 GINC-CIBELES2-321 PAULAPLA 12-Jan-2022 0 Wavefunction pefurazoate CONF68 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1165.2894349 RMSD=4.820e-09 Dipole=-1.1867033,-0.0338488,0.8650633 Quadrupole=-12.4121016,16.6237429,-4.2116412,-0.2363812,7.7582973,13.181464 PG=C01 [X(C18H23N3O4)] 0 0.0469139687 -1.070518459 0.1618482505 0 -3.7229807901 0.4246211648 0.0128547464 0 -1.5258362869 -0.9448268729 1.7695572781 0 0.1647381148 1.4620311267 -2.4644366998 0 -0.5191998519 1.6518137246 -0.2858186968 0 1.7801423184 1.5439196433 -0.8521486382 0 3.945981323 1.0672953634 -0.9426226933 0 -0.3285193282 1.0745046756 1.066134389 0 -1.0515191445 1.8598473769 2.1618094514 0 -1.9124575528 1.8770620947 -0.7358830204 0 -0.7039259294 -0.4205561702 1.0510319076 0 0.4141307453 1.5338703315 -1.2704692473 0 -0.5004743012 1.5425191182 3.5541267122 0 -2.7135764691 0.6278066766 -0.8970373255 0 -0.1773734642 -2.5028776989 0.0040107348 0 0.87881043 -3.0227044609 -0.9501043251 0 -2.6525233524 -0.4294345167 -1.7532064674 0 2.321694211 -2.8227834207 -0.4449021079 0 2.398169178 2.3289074456 0.1170570903 0 2.7720212185 0.816360751 -1.465950924 0 -3.6781657963 -1.3458481847 -1.3490561402 0 -4.2941831069 -0.780877231 -0.2773937736 0 3.7238584381 2.019378482 0.0411492359 0 2.5951854335 -3.5383163852 0.8469946726 0 2.8811502378 -2.9397379443 2.0027281806 0 0.7382038226 1.0848772865 1.2822391255 0 -0.9210587298 2.9246184894 1.9481620493 0 -2.1223659761 1.6473753938 2.1287882987 0 -1.8601722829 2.4190793005 -1.6776540606 0 -2.4026226845 2.5225285911 -0.0083712575 0 0.5621705992 1.7964237882 3.6245443005 0 -1.0342475112 2.1195312926 4.3139352073 0 -0.6144195964 0.4838040489 3.79807381 0 -1.1867070874 -2.6456431777 -0.386646327 0 -0.1083495837 -2.9697130904 0.988263162 0 0.7610685942 -2.5297967376 -1.92043561 0 0.6793230306 -4.0888875328 -1.1059164763 0 -1.9489839899 -0.5433741955 -2.5629085287 0 2.52279151 -1.7551013562 -0.325303341 0 3.005626234 -3.1928127968 -1.2177466139 0 1.8499957069 3.0341529427 0.7182156301 0 2.5510428102 0.1216572329 -2.2602136875 0 -3.9212573852 -2.297031852 -1.7973858 0 -5.1108162331 -1.0835602395 0.3579608946 0 4.5331991322 2.4304527831 0.624769089 0 2.5254450397 -4.6257424188 0.8150167015 0 3.0598279752 -3.5071012427 2.911077802 0 2.950543442 -1.8572015692 2.0778639245 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/CONF68/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 CONF68 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 2392.9532169719 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 -0.0602509160 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 4.058294 0.000000 2.252570 3.128712 0.000000 3.650351 4.725204 5.155358 0.000000 2.816378 3.443751 3.461276 2.291324 0.000000 3.296598 5.682026 4.898642 2.283793 2.370516 0.000000 4.581793 7.754931 6.430035 4.095062 4.550923 2.219508 0.000000 2.357924 3.613048 2.450729 3.585863 1.482370 2.889051 4.722977 0.000000 3.713953 3.716798 2.871417 4.799968 2.513469 4.147537 5.936383 1.529704 0.000000 3.651478 2.438891 3.793384 2.734025 1.481372 3.709420 5.917750 2.529867 3.022934 0.000000 1.332989 3.302549 1.211064 4.081327 2.473057 3.694842 5.273519 1.541546 2.560252 3.151613 0.000000 2.994866 4.471358 4.375977 1.221849 1.361820 1.428664 3.577589 2.494446 3.746322 2.411758 3.234069 0.000000 4.316845 4.916793 3.228459 6.055749 3.841546 4.961499 6.341732 2.537462 1.530652 4.528775 3.187560 4.910530 0.000000 3.409671 1.374076 3.315815 3.381918 2.497492 4.586370 6.674199 3.121231 3.692818 1.492783 2.988768 3.277645 5.054442 0.000000 1.458379 4.598006 2.713490 4.683031 4.178793 4.576182 5.535730 3.734785 4.945058 4.768840 2.389471 4.274285 5.391934 4.128607 0.000000 2.395730 5.829908 4.182877 4.787061 4.924107 4.655755 5.112308 4.723345 6.103236 5.643118 3.644280 4.591398 6.559862 5.121942 1.515282 0.000000 3.371259 2.234785 3.734289 3.467052 3.322031 4.935034 6.814507 3.951140 4.809509 2.627274 3.414801 3.673142 6.057037 1.361805 3.676050 4.454250 0.000000 2.934826 6.877011 4.820170 5.204865 5.302641 4.418962 4.244850 4.949315 6.332499 6.332555 4.142812 4.827089 6.558409 6.120862 2.559141 1.541788 5.672973 0.000000 4.133582 6.411368 5.370839 3.521903 3.021888 1.391949 2.260599 3.147873 4.037497 4.417372 4.249100 2.548278 4.564426 5.481977 5.476527 5.664542 6.051102 5.182814 0.000000 3.692730 6.672734 5.660554 2.865622 3.594834 1.374743 1.309589 4.011414 5.372985 4.858233 4.466248 2.472384 6.036366 5.518242 4.677292 4.311469 5.573168 3.806403 2.221143 0.000000 4.029250 2.234138 3.810392 4.888371 4.482802 6.196031 8.007251 4.786584 5.431568 3.725702 3.932263 5.004582 6.517790 2.242781 3.927474 4.872068 1.433560 6.244770 7.250873 6.803949 0.000000 4.372865 1.365190 3.446829 5.449383 4.490941 6.529353 8.471044 4.579738 4.841282 3.598259 3.845061 5.339707 5.871196 2.206052 4.471308 5.677869 2.235304 6.925841 7.390124 7.341327 1.359092 0.000000 4.804368 7.615738 6.271619 4.388158 4.271482 2.191364 1.386942 4.285458 5.227512 5.691405 5.155426 3.593099 5.514834 6.652611 5.972587 5.873626 7.062198 5.064469 1.363460 2.150488 8.249084 8.498935 0.000000 3.612913 7.504658 4.955818 6.471177 6.157931 5.420379 5.122406 5.465729 6.645853 7.221542 4.543809 5.913352 6.536556 6.970020 3.077310 2.537984 6.630584 1.501926 5.915737 4.933984 6.998892 7.505406 5.728112 0.000000 3.862087 7.674181 4.843095 6.834473 6.154850 5.428234 5.085791 5.224302 6.207029 7.326679 4.483835 6.067386 5.825191 7.241338 3.679713 3.568679 7.143543 2.513476 5.616730 5.113895 7.536549 7.832308 5.399147 1.332588 0.000000 2.525646 4.685023 3.079457 3.809027 2.088369 2.419084 3.903864 1.088443 2.139470 3.424380 2.097504 2.612075 2.627781 4.107669 3.917159 4.677110 4.796259 4.556344 2.379232 3.429441 5.686516 5.589133 3.365669 5.001174 4.616151 0.000000 4.482076 4.224473 3.920493 4.773798 2.602344 4.128505 5.957715 2.133541 1.093802 3.047022 3.470185 3.751866 2.160142 4.072300 5.812960 6.856393 5.286565 7.019603 3.837329 5.453417 6.058892 5.482861 5.102099 7.439494 6.989309 2.565395 0.000000 3.995194 2.921347 2.684103 5.134483 2.898360 4.911849 6.826046 2.162244 1.092221 2.881520 2.729445 4.242835 2.161739 3.247256 5.051958 6.347936 4.434421 6.808515 4.994676 6.129255 4.845132 4.050051 6.218920 7.126688 6.789159 3.035772 1.762701 0.000000 4.381557 3.210255 4.828137 2.373864 2.079449 3.833961 6.006581 3.417926 3.963350 1.087864 4.104408 2.474237 5.476191 2.132210 5.466760 6.135500 2.957627 6.817977 4.621968 4.906194 4.193776 4.257330 5.856231 7.855866 8.046258 4.158440 3.779424 3.892721 0.000000 4.351918 2.478913 3.994038 3.707864 2.093419 4.377803 6.579917 2.748316 2.640892 1.089111 3.559446 3.241055 4.155716 2.115748 5.496053 6.511856 3.438166 7.147174 4.806332 5.640256 4.288215 3.816132 6.147307 7.902125 7.861242 3.687453 2.486912 2.326346 1.758255 0.000000 4.524943 5.769633 3.913465 6.111093 4.059706 4.646288 5.730691 2.803561 2.178901 5.014341 3.625047 4.904285 1.094824 5.704462 5.669143 6.652193 6.648978 6.402608 3.994608 5.635344 7.251967 6.741793 4.784004 6.348810 5.517172 2.454319 2.506601 3.076725 5.862487 4.745029 0.000000 5.346509 5.348018 4.013204 6.914926 4.652072 5.911052 7.317191 3.484012 2.167805 5.131346 4.148216 5.798825 1.093236 5.674471 6.377801 7.603453 6.776891 7.637758 5.425782 7.042231 7.146232 6.334023 6.395804 7.563313 6.802075 3.661048 2.501571 2.486323 6.055660 4.551614 1.768674 0.000000 4.009416 4.898422 2.643208 6.386161 4.248705 5.336885 6.603932 2.809655 2.182181 4.917605 2.893461 5.277375 1.092415 5.145023 4.848318 6.088558 5.983693 6.128387 5.101959 6.268056 6.263155 5.634671 5.940802 5.931938 5.211805 2.918956 3.077950 2.532650 5.939763 4.673659 1.771284 1.765778 0.000000 2.074532 4.002350 2.767128 4.797562 4.350157 5.154738 6.359207 4.084918 5.178064 4.593859 2.692770 4.562034 5.791486 3.647918 1.091673 2.173942 2.987923 3.513353 6.152334 5.368603 2.970365 3.625699 6.786685 4.076941 4.726845 4.517438 6.045636 5.062892 5.269883 5.322738 6.235398 6.695192 5.256694 0.000000 2.077019 5.053562 2.592268 5.624595 4.811506 5.227466 6.038490 4.050955 5.058798 5.451487 2.618559 5.065286 5.205541 4.825320 1.091537 2.175905 4.521227 2.825007 5.925961 5.352949 4.565478 4.890204 6.361908 2.766291 3.157079 4.152442 6.027026 5.164743 6.262195 6.035038 5.487772 6.149617 4.480840 1.777147 0.000000 2.641101 5.707267 4.621484 4.072620 4.668718 4.333003 4.902944 4.806016 6.262521 5.288791 3.927432 4.129917 6.938738 4.805306 2.141236 1.094698 4.011496 2.167624 5.517108 3.930300 4.629796 5.595880 5.772429 3.469837 4.478171 4.829443 6.895379 6.493010 5.605463 6.260265 7.035805 7.981653 6.608715 2.481886 3.067563 0.000000 3.334325 6.403412 4.797520 5.737863 5.921543 5.744973 6.106058 5.691588 7.004377 6.515121 4.474646 5.631413 7.404098 5.814000 2.116907 1.095819 4.991170 2.176544 6.755604 5.345135 5.154715 6.030352 6.920684 2.790613 3.978977 5.698649 7.815234 7.156639 7.009248 7.376572 7.551680 8.417576 6.828792 2.466247 2.501713 1.760934 0.000000 3.418448 3.273933 4.371553 2.915333 3.471062 4.603246 6.322199 4.291083 5.376233 3.032799 3.824372 3.401420 6.623236 2.175177 3.683386 4.092021 1.078688 5.283971 5.859177 5.033894 2.259972 3.283283 6.747589 6.422351 7.065253 4.965616 5.782159 5.180875 3.093169 4.016368 7.075671 7.430935 6.580141 3.120371 4.678234 3.420969 4.647740 0.000000 2.614563 6.623837 4.629943 4.526174 4.567531 3.422372 3.220633 4.251205 5.659442 5.747401 3.753267 4.019592 5.921521 5.781408 2.821083 2.167918 5.529935 1.093018 4.109786 2.824112 6.298208 6.886403 3.977882 2.135270 2.636573 3.719466 6.239273 6.259145 6.201855 6.531330 5.662037 7.013404 5.644203 3.815391 3.181767 2.499653 3.074783 5.145089 0.000000 3.893763 7.737852 5.874656 5.593966 6.063274 4.906333 4.371325 5.877298 7.308297 7.079786 5.156892 5.390748 7.582011 6.885439 3.478533 2.150329 6.319623 1.096345 5.713151 4.023636 6.935531 7.745251 5.409955 2.133305 3.232800 5.448832 7.928732 7.805320 7.441831 7.960959 7.369582 8.668396 7.195881 4.308803 3.822708 2.443645 2.495424 5.777296 1.759715 0.000000 4.517629 6.193969 5.322954 3.929496 2.920965 2.166038 3.319649 2.950796 3.446991 4.196346 4.309095 2.875313 3.973924 5.406083 5.939615 6.357044 6.194921 5.989912 1.076688 3.246431 7.349734 7.300454 2.235967 6.615833 6.196824 2.313845 3.033729 4.437626 4.459131 4.344474 3.411336 4.699425 4.697143 6.534705 6.320953 6.253461 7.445511 6.164148 4.947579 6.622578 0.000000 3.682164 6.679970 5.830728 2.744587 3.958030 2.144706 2.139189 4.501598 5.962721 5.032680 4.674737 2.745967 6.718419 5.461745 4.411253 3.794701 5.257172 3.466654 3.247575 1.078099 6.464273 7.183541 3.205170 4.801260 5.258687 4.094283 6.133719 6.590289 5.007628 5.947586 6.433571 7.750177 6.845009 5.013879 5.213592 3.217090 4.750203 4.558962 2.695719 3.504154 4.224351 0.000000 4.592311 3.274703 4.504396 5.592036 5.426989 6.939189 8.598998 5.698664 6.417965 4.752381 4.688909 5.809393 7.421765 3.289955 4.159816 4.927995 2.258220 6.409374 8.062230 7.389387 1.079279 2.179031 8.969917 7.141258 7.818356 6.529317 7.091964 5.848863 5.148214 5.360503 8.139707 8.073977 7.069469 3.096689 4.769760 4.689723 4.985400 2.747945 6.632231 7.008575 8.249675 6.924950 0.000000 5.161474 2.078412 3.855377 6.502110 5.383276 7.473508 9.399111 5.294253 5.328734 4.493471 4.510056 6.326750 6.194112 3.201649 5.145736 6.430159 3.305769 7.675396 8.251535 8.311166 2.243923 1.078046 9.369102 8.102311 8.367926 6.306144 6.012346 4.418673 5.194121 4.524642 7.151759 6.521345 5.874401 4.288727 5.383264 6.462331 6.685854 4.338256 7.693490 8.532786 8.095570 8.186053 2.744646 0.000000 5.709453 8.518351 7.029578 5.437323 5.192512 3.247545 2.158643 5.066528 5.820409 6.610908 5.978079 4.621960 5.891301 7.621101 6.849276 6.750682 8.091250 5.799262 2.196915 3.174610 9.251105 9.436589 1.079179 6.279450 5.785066 4.079808 5.634226 6.868175 6.795328 6.965269 5.016942 6.686036 6.352738 7.714081 7.130070 6.731353 7.768490 7.811763 4.739540 6.111420 2.751866 4.193162 9.984677 10.267741 0.000000 4.382849 8.074185 5.556363 7.306760 7.063244 6.434256 6.125186 6.379733 7.528041 8.024135 5.307366 6.837231 7.396375 7.614345 3.531220 2.897721 7.142557 2.208975 6.990744 5.905938 7.343412 7.904662 6.796521 1.090129 2.092796 6.001975 8.376775 7.917080 8.664673 8.721330 7.279568 8.391219 6.698122 4.375484 3.115978 3.871526 2.717787 6.935173 3.088837 2.532980 7.690228 5.656457 7.335360 8.430210 7.338744 0.000000 4.751089 8.358507 5.375559 7.872101 7.045849 6.427463 6.046601 5.989643 6.802111 8.186157 5.210794 7.063741 6.211918 8.058002 4.465308 4.460965 7.991154 3.503674 6.504102 6.159021 8.259559 8.466412 6.262540 2.115965 1.085784 5.397159 7.625069 7.350901 8.965628 8.643957 5.905481 7.098483 5.496743 5.445196 3.744777 5.439020 4.705478 7.989769 3.719150 4.141124 7.004309 6.337902 8.507024 8.896706 6.530894 2.435240 0.000000 3.566658 7.348939 4.578805 6.277779 5.471682 4.639228 4.320523 4.513397 5.462601 6.746160 4.058754 5.398527 5.064284 6.863495 3.808100 3.849554 6.936136 2.773472 4.655469 4.442795 7.479642 7.693619 4.446807 2.113638 1.087357 3.766071 6.154017 6.165960 7.452079 7.224320 4.630931 6.057473 4.598738 4.879784 3.432454 4.607883 4.502813 6.875193 2.443074 3.556394 5.194728 4.784809 7.901434 8.279016 4.795859 3.072509 1.851582 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2746012 0.1973746 0.1668752 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 688 RedAO= T EigKep= 2.27D-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= 709 709 709 709 709 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1165.28943488132 -1165.28943488 1 1.160434933183e+03 -7.502483096804e+03 2.783863654884e+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 4.5890 270.18 0.0452 0.000 92 93 0.70009 -1165.12079387 2 Singlet-A 4.9451 250.72 0.0375 0.000 91 93 0.69000 3 Singlet-A 5.2109 237.93 0.0872 0.000 89 93 0.54320 89 94 0.18271 89 96 -0.10416 92 94 0.31127 4 Singlet-A 5.3362 232.35 0.0454 0.000 89 93 -0.28970 92 94 0.58036 92 95 -0.10831 92 96 -0.18422 5 Singlet-A 5.4593 227.10 0.0002 0.000 90 93 0.70329 6 Singlet-A 5.5830 222.08 0.0081 0.000 83 93 -0.14754 84 93 0.13904 85 93 -0.18468 86 93 0.14442 87 93 0.52333 89 93 -0.12228 89 94 0.16030 91 94 -0.16826 7 Singlet-A 5.7413 215.95 0.2454 0.000 87 93 0.20106 89 93 0.10843 89 94 -0.16959 89 96 0.11051 92 94 0.18405 92 95 0.34853 92 96 0.37299 92 97 0.17838 8 Singlet-A 5.7725 214.78 0.0189 0.000 87 93 0.21063 91 94 0.63252 9 Singlet-A 5.8177 213.11 0.0265 0.000 86 93 0.16846 87 93 -0.14637 89 93 -0.11058 89 94 0.18803 91 94 0.13249 92 95 0.18383 92 96 -0.14606 92 97 0.46293 92 98 -0.21563 92 99 0.12825 10 Singlet-A 5.8626 211.48 0.0407 0.000 86 93 0.38225 87 93 -0.13992 89 94 0.21214 91 94 0.16149 92 94 0.11593 92 96 0.34729 92 97 -0.24482 PT63711.800S Wed Jan 12 18:35:06 2022 GINC-CIBELES2-321 PAULAPLA 12-Jan-2022 0 Electronic spectrum pefurazoate CONF68 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1165.2894349 RMSD=4.816e-09 PG=C01 [X(C18H23N3O4)] 0 0.0469139687 -1.070518459 0.1618482505 0 -3.7229807901 0.4246211648 0.0128547464 0 -1.5258362869 -0.9448268729 1.7695572781 0 0.1647381148 1.4620311267 -2.4644366998 0 -0.5191998519 1.6518137246 -0.2858186968 0 1.7801423184 1.5439196433 -0.8521486382 0 3.945981323 1.0672953634 -0.9426226933 0 -0.3285193282 1.0745046756 1.066134389 0 -1.0515191445 1.8598473769 2.1618094514 0 -1.9124575528 1.8770620947 -0.7358830204 0 -0.7039259294 -0.4205561702 1.0510319076 0 0.4141307453 1.5338703315 -1.2704692473 0 -0.5004743012 1.5425191182 3.5541267122 0 -2.7135764691 0.6278066766 -0.8970373255 0 -0.1773734642 -2.5028776989 0.0040107348 0 0.87881043 -3.0227044609 -0.9501043251 0 -2.6525233524 -0.4294345167 -1.7532064674 0 2.321694211 -2.8227834207 -0.4449021079 0 2.398169178 2.3289074456 0.1170570903 0 2.7720212185 0.816360751 -1.465950924 0 -3.6781657963 -1.3458481847 -1.3490561402 0 -4.2941831069 -0.780877231 -0.2773937736 0 3.7238584381 2.019378482 0.0411492359 0 2.5951854335 -3.5383163852 0.8469946726 0 2.8811502378 -2.9397379443 2.0027281806 0 0.7382038226 1.0848772865 1.2822391255 0 -0.9210587298 2.9246184894 1.9481620493 0 -2.1223659761 1.6473753938 2.1287882987 0 -1.8601722829 2.4190793005 -1.6776540606 0 -2.4026226845 2.5225285911 -0.0083712575 0 0.5621705992 1.7964237882 3.6245443005 0 -1.0342475112 2.1195312926 4.3139352073 0 -0.6144195964 0.4838040489 3.79807381 0 -1.1867070874 -2.6456431777 -0.386646327 0 -0.1083495837 -2.9697130904 0.988263162 0 0.7610685942 -2.5297967376 -1.92043561 0 0.6793230306 -4.0888875328 -1.1059164763 0 -1.9489839899 -0.5433741955 -2.5629085287 0 2.52279151 -1.7551013562 -0.325303341 0 3.005626234 -3.1928127968 -1.2177466139 0 1.8499957069 3.0341529427 0.7182156301 0 2.5510428102 0.1216572329 -2.2602136875 0 -3.9212573852 -2.297031852 -1.7973858 0 -5.1108162331 -1.0835602395 0.3579608946 0 4.5331991322 2.4304527831 0.624769089 0 2.5254450397 -4.6257424188 0.8150167015 0 3.0598279752 -3.5071012427 2.911077802 0 2.950543442 -1.8572015692 2.0778639245 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/CONF68/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 CONF68 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 2392.9532169719 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 -0.0602509160 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 4.058294 0.000000 2.252570 3.128712 0.000000 3.650351 4.725204 5.155358 0.000000 2.816378 3.443751 3.461276 2.291324 0.000000 3.296598 5.682026 4.898642 2.283793 2.370516 0.000000 4.581793 7.754931 6.430035 4.095062 4.550923 2.219508 0.000000 2.357924 3.613048 2.450729 3.585863 1.482370 2.889051 4.722977 0.000000 3.713953 3.716798 2.871417 4.799968 2.513469 4.147537 5.936383 1.529704 0.000000 3.651478 2.438891 3.793384 2.734025 1.481372 3.709420 5.917750 2.529867 3.022934 0.000000 1.332989 3.302549 1.211064 4.081327 2.473057 3.694842 5.273519 1.541546 2.560252 3.151613 0.000000 2.994866 4.471358 4.375977 1.221849 1.361820 1.428664 3.577589 2.494446 3.746322 2.411758 3.234069 0.000000 4.316845 4.916793 3.228459 6.055749 3.841546 4.961499 6.341732 2.537462 1.530652 4.528775 3.187560 4.910530 0.000000 3.409671 1.374076 3.315815 3.381918 2.497492 4.586370 6.674199 3.121231 3.692818 1.492783 2.988768 3.277645 5.054442 0.000000 1.458379 4.598006 2.713490 4.683031 4.178793 4.576182 5.535730 3.734785 4.945058 4.768840 2.389471 4.274285 5.391934 4.128607 0.000000 2.395730 5.829908 4.182877 4.787061 4.924107 4.655755 5.112308 4.723345 6.103236 5.643118 3.644280 4.591398 6.559862 5.121942 1.515282 0.000000 3.371259 2.234785 3.734289 3.467052 3.322031 4.935034 6.814507 3.951140 4.809509 2.627274 3.414801 3.673142 6.057037 1.361805 3.676050 4.454250 0.000000 2.934826 6.877011 4.820170 5.204865 5.302641 4.418962 4.244850 4.949315 6.332499 6.332555 4.142812 4.827089 6.558409 6.120862 2.559141 1.541788 5.672973 0.000000 4.133582 6.411368 5.370839 3.521903 3.021888 1.391949 2.260599 3.147873 4.037497 4.417372 4.249100 2.548278 4.564426 5.481977 5.476527 5.664542 6.051102 5.182814 0.000000 3.692730 6.672734 5.660554 2.865622 3.594834 1.374743 1.309589 4.011414 5.372985 4.858233 4.466248 2.472384 6.036366 5.518242 4.677292 4.311469 5.573168 3.806403 2.221143 0.000000 4.029250 2.234138 3.810392 4.888371 4.482802 6.196031 8.007251 4.786584 5.431568 3.725702 3.932263 5.004582 6.517790 2.242781 3.927474 4.872068 1.433560 6.244770 7.250873 6.803949 0.000000 4.372865 1.365190 3.446829 5.449383 4.490941 6.529353 8.471044 4.579738 4.841282 3.598259 3.845061 5.339707 5.871196 2.206052 4.471308 5.677869 2.235304 6.925841 7.390124 7.341327 1.359092 0.000000 4.804368 7.615738 6.271619 4.388158 4.271482 2.191364 1.386942 4.285458 5.227512 5.691405 5.155426 3.593099 5.514834 6.652611 5.972587 5.873626 7.062198 5.064469 1.363460 2.150488 8.249084 8.498935 0.000000 3.612913 7.504658 4.955818 6.471177 6.157931 5.420379 5.122406 5.465729 6.645853 7.221542 4.543809 5.913352 6.536556 6.970020 3.077310 2.537984 6.630584 1.501926 5.915737 4.933984 6.998892 7.505406 5.728112 0.000000 3.862087 7.674181 4.843095 6.834473 6.154850 5.428234 5.085791 5.224302 6.207029 7.326679 4.483835 6.067386 5.825191 7.241338 3.679713 3.568679 7.143543 2.513476 5.616730 5.113895 7.536549 7.832308 5.399147 1.332588 0.000000 2.525646 4.685023 3.079457 3.809027 2.088369 2.419084 3.903864 1.088443 2.139470 3.424380 2.097504 2.612075 2.627781 4.107669 3.917159 4.677110 4.796259 4.556344 2.379232 3.429441 5.686516 5.589133 3.365669 5.001174 4.616151 0.000000 4.482076 4.224473 3.920493 4.773798 2.602344 4.128505 5.957715 2.133541 1.093802 3.047022 3.470185 3.751866 2.160142 4.072300 5.812960 6.856393 5.286565 7.019603 3.837329 5.453417 6.058892 5.482861 5.102099 7.439494 6.989309 2.565395 0.000000 3.995194 2.921347 2.684103 5.134483 2.898360 4.911849 6.826046 2.162244 1.092221 2.881520 2.729445 4.242835 2.161739 3.247256 5.051958 6.347936 4.434421 6.808515 4.994676 6.129255 4.845132 4.050051 6.218920 7.126688 6.789159 3.035772 1.762701 0.000000 4.381557 3.210255 4.828137 2.373864 2.079449 3.833961 6.006581 3.417926 3.963350 1.087864 4.104408 2.474237 5.476191 2.132210 5.466760 6.135500 2.957627 6.817977 4.621968 4.906194 4.193776 4.257330 5.856231 7.855866 8.046258 4.158440 3.779424 3.892721 0.000000 4.351918 2.478913 3.994038 3.707864 2.093419 4.377803 6.579917 2.748316 2.640892 1.089111 3.559446 3.241055 4.155716 2.115748 5.496053 6.511856 3.438166 7.147174 4.806332 5.640256 4.288215 3.816132 6.147307 7.902125 7.861242 3.687453 2.486912 2.326346 1.758255 0.000000 4.524943 5.769633 3.913465 6.111093 4.059706 4.646288 5.730691 2.803561 2.178901 5.014341 3.625047 4.904285 1.094824 5.704462 5.669143 6.652193 6.648978 6.402608 3.994608 5.635344 7.251967 6.741793 4.784004 6.348810 5.517172 2.454319 2.506601 3.076725 5.862487 4.745029 0.000000 5.346509 5.348018 4.013204 6.914926 4.652072 5.911052 7.317191 3.484012 2.167805 5.131346 4.148216 5.798825 1.093236 5.674471 6.377801 7.603453 6.776891 7.637758 5.425782 7.042231 7.146232 6.334023 6.395804 7.563313 6.802075 3.661048 2.501571 2.486323 6.055660 4.551614 1.768674 0.000000 4.009416 4.898422 2.643208 6.386161 4.248705 5.336885 6.603932 2.809655 2.182181 4.917605 2.893461 5.277375 1.092415 5.145023 4.848318 6.088558 5.983693 6.128387 5.101959 6.268056 6.263155 5.634671 5.940802 5.931938 5.211805 2.918956 3.077950 2.532650 5.939763 4.673659 1.771284 1.765778 0.000000 2.074532 4.002350 2.767128 4.797562 4.350157 5.154738 6.359207 4.084918 5.178064 4.593859 2.692770 4.562034 5.791486 3.647918 1.091673 2.173942 2.987923 3.513353 6.152334 5.368603 2.970365 3.625699 6.786685 4.076941 4.726845 4.517438 6.045636 5.062892 5.269883 5.322738 6.235398 6.695192 5.256694 0.000000 2.077019 5.053562 2.592268 5.624595 4.811506 5.227466 6.038490 4.050955 5.058798 5.451487 2.618559 5.065286 5.205541 4.825320 1.091537 2.175905 4.521227 2.825007 5.925961 5.352949 4.565478 4.890204 6.361908 2.766291 3.157079 4.152442 6.027026 5.164743 6.262195 6.035038 5.487772 6.149617 4.480840 1.777147 0.000000 2.641101 5.707267 4.621484 4.072620 4.668718 4.333003 4.902944 4.806016 6.262521 5.288791 3.927432 4.129917 6.938738 4.805306 2.141236 1.094698 4.011496 2.167624 5.517108 3.930300 4.629796 5.595880 5.772429 3.469837 4.478171 4.829443 6.895379 6.493010 5.605463 6.260265 7.035805 7.981653 6.608715 2.481886 3.067563 0.000000 3.334325 6.403412 4.797520 5.737863 5.921543 5.744973 6.106058 5.691588 7.004377 6.515121 4.474646 5.631413 7.404098 5.814000 2.116907 1.095819 4.991170 2.176544 6.755604 5.345135 5.154715 6.030352 6.920684 2.790613 3.978977 5.698649 7.815234 7.156639 7.009248 7.376572 7.551680 8.417576 6.828792 2.466247 2.501713 1.760934 0.000000 3.418448 3.273933 4.371553 2.915333 3.471062 4.603246 6.322199 4.291083 5.376233 3.032799 3.824372 3.401420 6.623236 2.175177 3.683386 4.092021 1.078688 5.283971 5.859177 5.033894 2.259972 3.283283 6.747589 6.422351 7.065253 4.965616 5.782159 5.180875 3.093169 4.016368 7.075671 7.430935 6.580141 3.120371 4.678234 3.420969 4.647740 0.000000 2.614563 6.623837 4.629943 4.526174 4.567531 3.422372 3.220633 4.251205 5.659442 5.747401 3.753267 4.019592 5.921521 5.781408 2.821083 2.167918 5.529935 1.093018 4.109786 2.824112 6.298208 6.886403 3.977882 2.135270 2.636573 3.719466 6.239273 6.259145 6.201855 6.531330 5.662037 7.013404 5.644203 3.815391 3.181767 2.499653 3.074783 5.145089 0.000000 3.893763 7.737852 5.874656 5.593966 6.063274 4.906333 4.371325 5.877298 7.308297 7.079786 5.156892 5.390748 7.582011 6.885439 3.478533 2.150329 6.319623 1.096345 5.713151 4.023636 6.935531 7.745251 5.409955 2.133305 3.232800 5.448832 7.928732 7.805320 7.441831 7.960959 7.369582 8.668396 7.195881 4.308803 3.822708 2.443645 2.495424 5.777296 1.759715 0.000000 4.517629 6.193969 5.322954 3.929496 2.920965 2.166038 3.319649 2.950796 3.446991 4.196346 4.309095 2.875313 3.973924 5.406083 5.939615 6.357044 6.194921 5.989912 1.076688 3.246431 7.349734 7.300454 2.235967 6.615833 6.196824 2.313845 3.033729 4.437626 4.459131 4.344474 3.411336 4.699425 4.697143 6.534705 6.320953 6.253461 7.445511 6.164148 4.947579 6.622578 0.000000 3.682164 6.679970 5.830728 2.744587 3.958030 2.144706 2.139189 4.501598 5.962721 5.032680 4.674737 2.745967 6.718419 5.461745 4.411253 3.794701 5.257172 3.466654 3.247575 1.078099 6.464273 7.183541 3.205170 4.801260 5.258687 4.094283 6.133719 6.590289 5.007628 5.947586 6.433571 7.750177 6.845009 5.013879 5.213592 3.217090 4.750203 4.558962 2.695719 3.504154 4.224351 0.000000 4.592311 3.274703 4.504396 5.592036 5.426989 6.939189 8.598998 5.698664 6.417965 4.752381 4.688909 5.809393 7.421765 3.289955 4.159816 4.927995 2.258220 6.409374 8.062230 7.389387 1.079279 2.179031 8.969917 7.141258 7.818356 6.529317 7.091964 5.848863 5.148214 5.360503 8.139707 8.073977 7.069469 3.096689 4.769760 4.689723 4.985400 2.747945 6.632231 7.008575 8.249675 6.924950 0.000000 5.161474 2.078412 3.855377 6.502110 5.383276 7.473508 9.399111 5.294253 5.328734 4.493471 4.510056 6.326750 6.194112 3.201649 5.145736 6.430159 3.305769 7.675396 8.251535 8.311166 2.243923 1.078046 9.369102 8.102311 8.367926 6.306144 6.012346 4.418673 5.194121 4.524642 7.151759 6.521345 5.874401 4.288727 5.383264 6.462331 6.685854 4.338256 7.693490 8.532786 8.095570 8.186053 2.744646 0.000000 5.709453 8.518351 7.029578 5.437323 5.192512 3.247545 2.158643 5.066528 5.820409 6.610908 5.978079 4.621960 5.891301 7.621101 6.849276 6.750682 8.091250 5.799262 2.196915 3.174610 9.251105 9.436589 1.079179 6.279450 5.785066 4.079808 5.634226 6.868175 6.795328 6.965269 5.016942 6.686036 6.352738 7.714081 7.130070 6.731353 7.768490 7.811763 4.739540 6.111420 2.751866 4.193162 9.984677 10.267741 0.000000 4.382849 8.074185 5.556363 7.306760 7.063244 6.434256 6.125186 6.379733 7.528041 8.024135 5.307366 6.837231 7.396375 7.614345 3.531220 2.897721 7.142557 2.208975 6.990744 5.905938 7.343412 7.904662 6.796521 1.090129 2.092796 6.001975 8.376775 7.917080 8.664673 8.721330 7.279568 8.391219 6.698122 4.375484 3.115978 3.871526 2.717787 6.935173 3.088837 2.532980 7.690228 5.656457 7.335360 8.430210 7.338744 0.000000 4.751089 8.358507 5.375559 7.872101 7.045849 6.427463 6.046601 5.989643 6.802111 8.186157 5.210794 7.063741 6.211918 8.058002 4.465308 4.460965 7.991154 3.503674 6.504102 6.159021 8.259559 8.466412 6.262540 2.115965 1.085784 5.397159 7.625069 7.350901 8.965628 8.643957 5.905481 7.098483 5.496743 5.445196 3.744777 5.439020 4.705478 7.989769 3.719150 4.141124 7.004309 6.337902 8.507024 8.896706 6.530894 2.435240 0.000000 3.566658 7.348939 4.578805 6.277779 5.471682 4.639228 4.320523 4.513397 5.462601 6.746160 4.058754 5.398527 5.064284 6.863495 3.808100 3.849554 6.936136 2.773472 4.655469 4.442795 7.479642 7.693619 4.446807 2.113638 1.087357 3.766071 6.154017 6.165960 7.452079 7.224320 4.630931 6.057473 4.598738 4.879784 3.432454 4.607883 4.502813 6.875193 2.443074 3.556394 5.194728 4.784809 7.901434 8.279016 4.795859 3.072509 1.851582 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2746012 0.1973746 0.1668752 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= 1.91D-06 NBF= 1182 NBsUse= 1181 1.00D-06 EigRej= 9.25D-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= 1321 1321 1321 1321 1321 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1165.29576087989 -1165.36844135481 -0.072680474919 -1165.36845215841 -0.000010803597 -1165.36875598706 -0.000303828649 -1165.36880048572 -0.000044498668 -1165.36880619726 -0.000005711540 -1165.36880655933 -0.000000362063 -1165.36880659789 -0.000000038568 -1165.36880660033 -0.000000002433 -1165.36880660059 -0.000000000260 -1165.36880660056 0.000000000023 -1165.36880660 11 1.160090388805e+03 -7.502577708503e+03 2.784223439243e+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. PT58996.400S Wed Jan 12 19:10:18 2022 GINC-CIBELES2-321 PAULAPLA 12-Jan-2022 0 Single Point pefurazoate CONF68 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1165.3688066 RMSD=3.770e-09 Dipole=-1.1584715,-0.0037805,0.8405002 Quadrupole=-12.0872974,16.3587549,-4.2714575,-0.4808664,7.5087665,13.0494472 PG=C01 [X(C18H23N3O4)] 0 0.0469139687 -1.070518459 0.1618482505 0 -3.7229807901 0.4246211648 0.0128547464 0 -1.5258362869 -0.9448268729 1.7695572781 0 0.1647381148 1.4620311267 -2.4644366998 0 -0.5191998519 1.6518137246 -0.2858186968 0 1.7801423184 1.5439196433 -0.8521486382 0 3.945981323 1.0672953634 -0.9426226933 0 -0.3285193282 1.0745046756 1.066134389 0 -1.0515191445 1.8598473769 2.1618094514 0 -1.9124575528 1.8770620947 -0.7358830204 0 -0.7039259294 -0.4205561702 1.0510319076 0 0.4141307453 1.5338703315 -1.2704692473 0 -0.5004743012 1.5425191182 3.5541267122 0 -2.7135764691 0.6278066766 -0.8970373255 0 -0.1773734642 -2.5028776989 0.0040107348 0 0.87881043 -3.0227044609 -0.9501043251 0 -2.6525233524 -0.4294345167 -1.7532064674 0 2.321694211 -2.8227834207 -0.4449021079 0 2.398169178 2.3289074456 0.1170570903 0 2.7720212185 0.816360751 -1.465950924 0 -3.6781657963 -1.3458481847 -1.3490561402 0 -4.2941831069 -0.780877231 -0.2773937736 0 3.7238584381 2.019378482 0.0411492359 0 2.5951854335 -3.5383163852 0.8469946726 0 2.8811502378 -2.9397379443 2.0027281806 0 0.7382038226 1.0848772865 1.2822391255 0 -0.9210587298 2.9246184894 1.9481620493 0 -2.1223659761 1.6473753938 2.1287882987 0 -1.8601722829 2.4190793005 -1.6776540606 0 -2.4026226845 2.5225285911 -0.0083712575 0 0.5621705992 1.7964237882 3.6245443005 0 -1.0342475112 2.1195312926 4.3139352073 0 -0.6144195964 0.4838040489 3.79807381 0 -1.1867070874 -2.6456431777 -0.386646327 0 -0.1083495837 -2.9697130904 0.988263162 0 0.7610685942 -2.5297967376 -1.92043561 0 0.6793230306 -4.0888875328 -1.1059164763 0 -1.9489839899 -0.5433741955 -2.5629085287 0 2.52279151 -1.7551013562 -0.325303341 0 3.005626234 -3.1928127968 -1.2177466139 0 1.8499957069 3.0341529427 0.7182156301 0 2.5510428102 0.1216572329 -2.2602136875 0 -3.9212573852 -2.297031852 -1.7973858 0 -5.1108162331 -1.0835602395 0.3579608946 0 4.5331991322 2.4304527831 0.624769089 0 2.5254450397 -4.6257424188 0.8150167015 0 3.0598279752 -3.5071012427 2.911077802 0 2.950543442 -1.8572015692 2.0778639245