Gaussian 16 GINC-CIBELES2-317 PAULAPLA Optimization pefurazoate CONF803 octanol EM64L-G16RevC.01 11-Jan-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 48 48 92 92 688 (5D, 7F) 6-311+G(d,p) 138 138 C1[X(C18H23N3O4)] C1[X(C18H23N3O4)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 322.2102999999998 0 1 AuxInfo=1/0/N:25,13,24,9,18,16,21,17,23,19,15,22,10,20,14,8,11,12,7,6,5,3,4,2,1/CRV:1.3,3.3,7.3,8.3,9.3,10.3,12.3,14.3,15.3,17.3,18.3,19.2,22.1,23.1/rA:48OOO1O1NNN2CCCC3C3CC3CCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s8;s5;s1s3s8;s4s5s6;s9;s2s10;s1;s15;s14;s16;s6;s6s7;s17;s2s21;s7s19;s18;s24;s8;s9;s9;s10;s10;s13;s13;s13;s15;s15;s16;s16;s17;s18;s18;s19;s20;s21;s22;s23;s24;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-3048772/Gau-1694.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-3048772/" chk=/home/paulapla/almacen/ADAMA/censo_results/pefurazoate/octanol/CONF803/opt- #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=25,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=25,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=25/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization pefurazoate CONF803 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 1.3162 1.4362 1.3497 1.3457 1.2051 1.2117 1.4583 1.4653 1.3519 1.4159 1.3798 1.365 1.297 1.3715 1.531 1.5294 1.0932 1.5207 1.092 1.0902 1.4815 1.0882 1.0917 1.0911 1.0899 1.0921 1.3561 1.5115 1.0924 1.0925 1.5294 1.0938 1.0931 1.427 1.0785 1.495 1.0938 1.0942 1.3572 1.0765 1.0788 1.3531 1.0779 1.0784 1.0786 1.3275 1.0875 1.083 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 48 118.1796 107.6783 116.5073 124.3848 116.9946 129.5539 123.1893 106.8174 105.8156 112.4608 110.0453 108.0751 115.6217 105.8443 104.0997 112.0811 111.6773 107.5014 110.4502 108.9109 105.9514 112.3718 108.3054 110.5707 110.2824 108.826 106.31 124.2998 112.5614 123.0009 124.7229 118.507 116.7701 112.9404 110.2478 111.5254 106.9662 107.6751 107.2119 117.4766 109.8027 132.7169 108.118 109.4007 109.6048 110.6522 110.9458 108.1066 113.7755 109.8763 106.7407 110.2925 109.4691 106.3645 106.2998 126.3352 127.3649 111.8608 109.7968 109.2594 109.9553 108.9035 106.9328 105.1291 122.8617 131.9546 111.5677 122.1292 126.2904 105.8083 127.6454 126.5462 110.4015 116.767 132.8247 110.6512 121.7555 127.5902 125.118 115.8999 118.9803 121.574 121.8639 116.562 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 -2.6807 -178.512 -173.2403 66.1849 -52.1879 178.4545 -0.9267 0.9868 -179.8397 -55.4197 75.0418 -171.8877 107.5066 -122.0319 -8.9614 -62.2594 175.6671 59.5566 133.5195 11.4459 -104.6645 -155.4264 24.5928 7.4242 -172.5565 -133.5836 46.3984 37.7709 -142.2472 173.2907 -4.3148 0.8423 -176.7632 -174.4639 6.7535 -1.4183 179.799 1.3553 -179.9237 -0.7942 178.6167 -54.4672 70.0737 -174.1136 177.9712 -57.4879 58.3248 63.3286 -172.1305 -56.3179 -143.9993 40.1068 -15.242 168.8641 100.3949 -75.499 66.3006 -174.1045 -55.1224 -58.9183 60.6766 179.6587 -174.8814 -55.2865 63.6956 -72.3253 106.8822 48.6191 -132.1734 164.8709 -15.9215 0.5184 -179.5339 -178.7344 1.2133 62.856 -61.3556 -176.291 -177.3535 58.4349 -56.5006 -57.3598 178.4285 63.4931 178.6496 56.289 -60.6899 -57.3636 -179.7241 63.2969 59.3367 -63.0238 179.9972 0.0808 -179.8699 -179.8661 0.1831 -118.9592 60.5393 3.3107 -177.1908 120.1735 -60.3281 -0.0533 -179.4211 177.2418 -2.126 -0.6563 -179.6502 179.2951 0.3013 179.6042 -0.2754 0.1199 -179.7596 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2328.3597282686 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= 2.71D-06 NBF= 688 NBsUse= 687 1.00D-06 EigRej= 7.06D-07 NBFU= 687 Berny optimization. local minimum Step number 16 out of a maximum of 258 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00263 0.00347 0.00439 0.00495 0.00622 0.00709 0.00829 0.00968 0.01213 0.01357 0.01691 0.01752 0.01859 0.02013 0.02064 0.02274 0.02307 0.02342 0.02413 0.02485 0.02501 0.02557 0.02588 0.02625 0.02695 0.02922 0.03047 0.03050 0.03343 0.03599 0.04194 0.04217 0.04589 0.04862 0.04936 0.05357 0.05467 0.05509 0.05527 0.05557 0.05653 0.05920 0.06053 0.06644 0.07205 0.07996 0.08372 0.08478 0.09357 0.10104 0.11325 0.12232 0.12312 0.12838 0.13509 0.13658 0.15414 0.15921 0.15978 0.15996 0.15999 0.16000 0.16001 0.16002 0.16013 0.16018 0.16054 0.16205 0.19911 0.21596 0.21916 0.21983 0.22009 0.22203 0.22375 0.22647 0.23222 0.23469 0.23832 0.24177 0.24411 0.24835 0.25360 0.25628 0.25942 0.26789 0.28586 0.29424 0.30062 0.30432 0.31007 0.31774 0.32976 0.33478 0.34234 0.34341 0.34378 0.34400 0.34466 0.34537 0.34576 0.34606 0.34654 0.34721 0.34800 0.34865 0.34937 0.35018 0.35106 0.35416 0.35548 0.35652 0.36142 0.36179 0.36195 0.36241 0.36251 0.36431 0.36569 0.38131 0.39339 0.42120 0.44368 0.46719 0.47088 0.47906 0.48927 0.50897 0.52955 0.54327 0.55124 0.56256 0.60299 0.62391 0.64791 0.69020 0.99176 1.02529 -3.52756655e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 2.51334 2.75993 2.59277 2.57986 2.29289 2.31200 2.78780 2.80629 2.56503 2.70470 2.63138 2.59815 2.47482 2.62080 2.90637 2.90263 2.06181 2.88951 2.06344 2.06276 2.80670 2.05631 2.06237 2.06643 2.06583 2.06872 2.57279 2.86263 2.06389 2.06328 2.90694 2.07021 2.06979 2.71084 2.03833 2.83630 2.06940 2.07180 2.57680 2.03532 2.03814 2.56748 2.03872 2.03737 2.03943 2.51847 2.05997 2.05168 2.05488 2.04641 1.87145 2.04824 2.15576 2.03149 2.25689 2.15593 1.86490 1.84526 1.96253 1.92286 1.87630 2.01715 1.86209 1.81011 1.95590 1.92711 1.86931 1.93365 1.91654 1.85763 1.96839 1.86909 1.92204 1.91680 1.90687 1.87831 2.16614 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0.00006 0.00007 0.00006 -0.00017 -0.00016 -0.00017 0.00009 0.00015 0.00016 0.00030 0.00037 0.00037 0.00043 0.00039 0.00021 0.00017 -0.00038 -0.00035 -0.00033 -0.00029 0.00018 0.00016 0.00013 0.00011 -0.00020 -0.00008 -0.00016 -0.00003 0.00011 -0.00002 -0.00003 -0.00004 0.00007 0.00006 0.00005 0.00009 0.00009 0.00007 0.00006 0.00006 0.00004 0.00013 0.00009 0.00015 0.00010 0.00017 0.00012 -0.00013 -0.00015 -0.00013 -0.00015 -0.00017 -0.00015 -0.00013 -0.00014 -0.00013 0.00009 0.00015 0.00003 0.00009 -0.00000 0.00005 0.00011 -0.00001 0.00005 -0.00006 0.00007 0.00004 0.00005 0.00012 0.00010 0.00010 0.00014 0.00012 0.00012 -0.00000 0.00001 0.00001 0.00002 0.00004 0.00003 0.00001 0.00002 0.00002 -0.00012 0.00003 -0.00001 0.00014 0.00004 0.00004 0.00003 0.00004 0.00003 0.00004 -0.00007 -0.00005 -0.00005 -0.00003 0.00009 0.00005 -0.00005 -0.00010 0.00000 -0.00000 0.00000 -0.00001 2.51332 2.75997 2.59273 2.57987 2.29288 2.31201 2.78783 2.80628 2.56502 2.70465 2.63138 2.59816 2.47480 2.62081 2.90635 2.90262 2.06182 2.88950 2.06343 2.06277 2.80672 2.05631 2.06237 2.06643 2.06582 2.06872 2.57279 2.86261 2.06388 2.06329 2.90695 2.07021 2.06979 2.71084 2.03832 2.83629 2.06940 2.07180 2.57679 2.03532 2.03814 2.56747 2.03872 2.03737 2.03943 2.51847 2.05997 2.05168 2.05488 2.04636 1.87145 2.04825 2.15572 2.03145 2.25690 2.15595 1.86488 1.84525 1.96256 1.92281 1.87628 2.01717 1.86209 1.81013 1.95591 1.92713 1.86930 1.93362 1.91655 1.85761 1.96841 1.86905 1.92210 1.91676 1.90689 1.87829 2.16615 1.96342 2.15127 2.17930 2.06906 2.03474 1.95577 1.92507 1.93893 1.87817 1.88102 1.88209 2.03870 1.91312 2.33128 1.87614 1.88687 1.88839 1.95362 1.95510 1.90129 1.97479 1.90735 1.87383 1.92363 1.91403 1.86649 1.86205 2.19702 2.22398 1.96110 1.91231 1.89365 1.92273 1.90292 1.86857 1.83726 2.12526 2.32028 1.94621 2.12132 2.21554 1.85280 2.22523 2.20515 1.92526 2.02526 2.33264 1.93091 2.12295 2.22927 2.18666 2.01862 2.07788 2.12321 2.12136 2.03861 -0.03282 -3.10272 -3.01382 1.15738 -0.89920 3.11623 -0.01345 0.01328 -3.13493 -0.94763 1.32988 -2.99203 1.85448 -2.15119 -0.18991 -1.00166 -3.11218 1.13352 2.45506 0.34454 -1.69294 -2.66742 0.48862 0.13769 -2.98945 -2.35461 0.77349 0.65968 -2.49541 3.04267 -0.07275 0.01189 -3.10353 -3.06044 0.09610 -0.02167 3.13487 0.02169 -3.13585 -0.01379 3.11651 -0.99430 1.17031 -3.09719 3.06040 -1.05818 0.95751 1.05853 -3.06005 -1.04436 -2.52569 0.68689 -0.27754 2.93504 1.75388 -1.31673 1.10333 -3.08784 -1.00186 -1.05764 1.03437 3.12035 -3.10462 -1.01260 1.07338 -1.31914 1.80696 0.76395 -2.39313 2.82034 -0.33674 0.00856 3.13363 -3.11836 0.00671 1.12720 -1.02323 -3.04168 -3.08650 1.04625 -0.97220 -0.94501 -3.09544 1.16930 -3.11586 1.02392 -1.01057 -0.97445 -3.11785 1.13084 1.07589 -1.06751 -3.10200 -0.00041 3.13783 -3.12514 0.01309 -2.09239 1.04081 0.04513 -3.10485 2.09085 -1.05913 0.00084 -3.12860 3.11203 -0.01741 -0.00797 -3.14135 3.13693 0.00356 3.13910 -0.00484 0.00616 -3.13779 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000004 0.001026 0.000257 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.684083e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 2 2 3 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 13 13 13 14 15 15 15 16 16 16 17 17 18 18 18 19 19 20 21 21 22 23 24 24 25 25 11 15 14 22 11 12 8 10 12 12 19 20 20 23 9 11 26 13 27 28 14 29 30 31 32 33 17 16 34 35 18 36 37 21 38 24 39 40 23 41 42 22 43 44 45 25 46 47 48 1.33 1.4605 1.372 1.3652 1.2133 1.2235 1.4752 1.485 1.3574 1.4313 1.3925 1.3749 1.3096 1.3869 1.538 1.536 1.0911 1.5291 1.0919 1.0916 1.4852 1.0882 1.0914 1.0935 1.0932 1.0947 1.3615 1.5148 1.0922 1.0918 1.5383 1.0955 1.0953 1.4345 1.0786 1.5009 1.0951 1.0963 1.3636 1.077 1.0785 1.3587 1.0788 1.0781 1.0792 1.3327 1.0901 1.0857 1.0874 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 11 14 8 8 10 12 12 19 20 5 5 5 9 9 11 8 8 8 13 13 27 5 5 5 14 14 29 1 1 3 4 4 5 9 9 9 31 31 32 2 2 10 1 1 1 16 16 34 15 15 15 18 18 36 14 14 21 16 16 16 24 24 39 6 6 23 6 6 7 17 17 22 2 2 21 7 7 19 18 18 25 24 24 47 1 2 5 5 5 6 6 6 7 8 8 8 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109.0286 107.0613 105.2666 121.7679 132.9434 111.509 121.5425 126.9422 106.1577 127.4963 126.3457 110.3092 116.0401 133.6492 110.6328 121.6364 127.7271 125.2866 115.6583 119.0535 121.6506 121.5454 116.804 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 15 15 11 11 11 22 22 14 14 10 10 10 12 12 12 8 8 8 12 12 12 8 8 10 10 19 19 20 20 12 12 20 20 12 12 19 19 23 23 20 20 5 5 5 11 11 11 26 26 26 5 5 9 9 26 26 8 8 8 27 27 27 28 28 28 5 5 29 29 30 30 2 2 10 10 1 1 1 34 34 34 35 35 35 15 15 15 36 36 36 37 37 37 14 14 38 38 16 16 39 39 40 40 6 6 41 41 17 17 43 43 18 18 46 1 1 1 1 1 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 19 19 19 19 21 21 21 21 24 24 24 11 11 15 15 15 14 14 22 22 8 8 8 8 8 8 10 10 10 10 10 10 12 12 12 12 12 12 12 12 19 19 19 19 20 20 20 20 20 20 23 23 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 17 17 17 17 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 21 21 21 21 24 24 24 24 24 24 23 23 23 23 22 22 22 22 25 25 25 3 8 16 34 35 10 17 21 44 9 11 26 9 11 26 14 29 30 14 29 30 4 6 4 6 4 5 4 5 23 41 23 41 7 42 7 42 6 42 19 45 13 27 28 13 27 28 13 27 28 1 3 1 3 1 3 31 32 33 31 32 33 31 32 33 2 17 2 17 2 17 21 38 21 38 18 36 37 18 36 37 18 36 37 24 39 40 24 39 40 24 39 40 22 43 22 43 25 46 25 46 25 46 7 45 7 45 2 44 2 44 47 48 47 -1.8859 -177.7755 -172.6628 66.3323 -51.5018 178.5471 -0.768 0.7625 -179.6189 -54.299 76.1923 -171.434 106.2637 -123.2449 -10.8712 -57.396 -178.3237 64.937 140.6473 19.7196 -97.0197 -152.8566 27.9735 7.877 -171.2929 -134.8871 44.3375 37.8156 -142.9598 174.3218 -4.1775 0.6738 -177.8255 -175.3388 5.5105 -1.2326 179.6166 1.236 -179.6696 -0.7888 178.5651 -56.9729 67.0502 -177.4586 175.3429 -60.634 54.8572 60.6456 -175.3313 -59.8401 -144.7192 39.3505 -15.9101 168.1596 100.4805 -75.4498 63.2238 -176.9114 -57.3946 -60.5899 59.2748 178.7916 -177.8742 -58.0095 61.5073 -75.5866 103.5229 43.7695 -137.1211 161.5936 -19.297 0.4844 179.5442 -178.6718 0.388 64.5796 -58.6294 -174.2785 -176.8505 59.9404 -55.7086 -54.1532 -177.3623 66.9887 -178.5257 58.6657 -57.9018 -55.8333 -178.6419 64.7906 61.6434 -61.1652 -177.7327 -0.0162 179.7826 -179.057 0.7418 -119.8875 59.6317 2.584 -177.8969 119.7951 -60.6857 0.0519 -179.2526 178.3089 -0.9956 -0.4622 -179.9885 179.736 0.2096 179.857 -0.2773 0.3529 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0583875501 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 4.155283 0.000000 2.229837 2.946990 0.000000 5.788974 4.250002 4.721342 0.000000 3.531384 3.061179 2.827166 2.272031 0.000000 4.970051 4.841151 3.839579 2.260706 2.357324 0.000000 6.581862 6.951259 5.533706 4.043023 4.518321 2.201595 0.000000 2.369855 3.756753 2.408138 3.582212 1.458267 2.862515 4.696215 0.000000 2.723268 4.690606 3.711466 4.357419 2.485233 3.977267 5.625724 1.530985 0.000000 3.971136 2.421092 3.486830 2.728917 1.465347 3.691132 5.874587 2.486203 2.981632 0.000000 1.316180 3.325391 1.205083 4.635862 2.448407 3.802114 5.548359 1.529444 2.590023 3.124493 0.000000 4.713280 3.877081 3.687096 1.211704 1.351927 1.415936 3.542901 2.486166 3.474726 2.402783 3.542618 0.000000 4.223635 5.613157 4.929872 4.063157 2.944313 3.934198 5.336862 2.531179 1.520704 3.450002 3.925750 3.445058 0.000000 3.561062 1.349715 3.044593 3.985210 2.448384 4.657900 6.842007 3.016325 3.604359 1.481485 2.897145 3.547615 4.510194 0.000000 1.436203 4.600913 2.687659 6.962349 4.741623 6.096991 7.625008 3.719558 4.144389 5.056334 2.362277 5.899759 5.652532 4.297526 0.000000 2.386915 5.768140 4.158542 8.127037 5.858541 7.333022 8.817192 4.730803 4.704674 6.031772 3.620694 7.085127 6.178070 5.274769 1.511477 0.000000 3.355952 2.213796 3.515302 5.266225 3.517051 5.787784 7.929480 3.629784 3.860087 2.599913 3.202088 4.755316 4.967804 1.356093 3.835904 4.511783 0.000000 2.950914 5.694381 4.815837 8.197651 5.966141 7.794709 9.485663 4.998762 4.652369 5.800521 4.131779 7.287785 6.051416 4.993350 2.547064 1.529402 3.956185 0.000000 4.717345 5.012371 3.341208 3.475754 3.041030 1.379764 2.244142 3.128803 4.457261 4.426824 3.568180 2.529193 4.761669 5.044240 5.622442 6.945036 6.064131 7.655841 0.000000 6.135867 6.146988 5.153145 2.833976 3.553417 1.365036 1.296958 3.984478 4.835189 4.808887 5.053268 2.446274 4.417554 5.921679 7.302954 8.475094 7.057085 8.952696 2.203840 0.000000 3.890635 2.216134 3.692612 6.150868 4.486134 6.560187 8.656433 4.599558 5.076093 3.697021 3.771947 5.636745 6.283275 2.227447 3.873566 4.599797 1.426987 4.182450 6.614412 7.894370 0.000000 4.307282 1.345720 3.343862 5.590670 4.217888 6.016948 8.071981 4.607981 5.434075 3.564229 3.797051 5.149966 6.548291 2.176198 4.344282 5.385853 2.217899 5.263857 6.003561 7.356523 1.353071 0.000000 5.806086 6.354431 4.577116 4.330136 4.270417 2.173335 1.371514 4.266682 5.426500 5.680982 4.770026 3.563205 5.516244 6.387178 6.678024 7.942140 7.401228 8.754200 1.357247 2.129023 7.960954 7.339210 0.000000 4.317110 7.133005 6.279309 9.556284 7.341815 9.149271 10.762944 6.320921 5.759687 7.143441 5.557177 8.658339 7.038331 6.384766 3.865391 2.505386 5.271405 1.495032 9.023369 10.248539 5.478564 6.642855 10.062439 0.000000 5.452094 7.776049 7.251629 10.534353 8.357686 10.275478 11.969416 7.450810 6.915242 7.997493 6.631378 9.697984 8.175787 7.102503 4.862850 3.561602 5.865532 2.506158 10.161781 11.417878 5.875837 7.113281 11.248843 1.327513 0.000000 2.891326 4.595642 2.760737 3.745664 2.076225 2.371214 3.839378 1.093152 2.110157 3.392220 2.085371 2.567591 2.743460 4.023344 4.162332 5.193655 4.692644 5.689693 2.447303 3.327083 5.572160 5.469595 3.389732 6.955996 8.155410 0.000000 2.773644 4.403067 3.958547 4.757522 2.849768 4.772345 6.587407 2.184353 1.091982 2.794095 2.857436 4.016821 2.159943 3.164926 4.063379 4.458421 3.132203 4.076224 5.281245 5.718104 4.437361 5.005253 6.357479 5.158440 6.209815 3.038945 0.000000 2.523862 5.449060 3.979326 5.308896 3.394358 4.570627 5.949676 2.129860 1.090190 4.002104 2.797936 4.333704 2.139082 4.428582 3.856308 4.202855 4.484941 4.306824 4.817657 5.351871 5.584328 6.038003 5.657490 5.279052 6.523223 2.372360 1.742203 0.000000 5.011864 2.649022 4.230041 2.263811 2.081588 3.832207 5.965068 3.391240 3.941024 1.088177 4.066830 2.437018 4.127186 2.120518 6.045639 7.073675 3.334803 6.827448 4.712765 4.825186 4.262540 3.901438 5.904180 8.167106 8.965129 4.149175 3.800332 4.994056 0.000000 4.169113 3.305271 4.229256 3.273840 2.112610 4.293823 6.385556 2.764918 2.652636 1.091672 3.597203 3.030411 2.920993 2.104835 5.343603 6.087577 2.768255 5.650528 5.142652 5.264464 4.092706 4.273534 6.322751 6.864149 7.712117 3.700799 2.245038 3.703962 1.744449 0.000000 4.798499 5.312506 5.174386 3.372817 2.717438 3.832072 5.397460 2.869575 2.190104 2.952225 4.306987 3.047529 1.091117 4.221832 6.212806 6.839744 4.845121 6.602570 4.885470 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6.976407 1.077045 3.246301 5.933383 5.317839 2.240646 8.378801 9.487415 2.485500 5.090658 4.759017 4.556649 5.056536 5.158718 6.111577 4.796143 4.511322 4.904743 6.352990 6.841806 6.102626 7.111092 6.587042 0.000000 6.780721 6.735225 5.954612 2.753228 3.933724 2.145924 2.139197 4.492132 5.106224 5.014003 5.734655 2.745162 4.385385 6.318253 8.039525 9.147042 7.434306 9.518569 3.249504 1.078535 8.433017 8.014327 3.205127 10.741951 11.927517 3.942710 5.906981 5.736479 4.928918 5.250681 4.015969 5.262431 3.755870 8.048109 8.303899 9.040424 10.056157 7.674174 9.822458 8.726972 4.223962 0.000000 4.321853 3.275614 4.554699 7.334188 5.521777 7.647459 9.714351 5.436808 5.691986 4.744442 4.526856 6.759670 6.996692 3.290456 4.062027 4.408050 2.259614 3.690628 7.630338 8.988517 1.078847 2.178819 8.958856 4.804506 5.020734 6.408754 4.934657 5.999772 5.330384 5.052884 7.023862 7.421440 7.793255 4.965777 3.200084 5.397161 4.736234 2.746754 2.750723 3.730134 6.810516 9.449062 0.000000 5.021258 2.078087 3.897213 6.389669 5.063768 6.704475 8.681679 5.452703 6.343559 4.487798 4.528372 5.939154 7.515719 3.199034 4.844809 5.867712 3.304078 5.762649 6.537556 8.056388 2.242864 1.078130 7.838343 7.116035 7.519659 6.242781 5.913347 6.859801 4.650313 5.287614 7.338643 8.255447 8.098996 5.331218 3.843577 6.810874 6.140574 4.335724 4.992618 5.742155 5.653734 8.615204 2.743647 0.000000 6.256098 7.169410 4.998451 5.425803 5.215136 3.246734 2.158303 5.060941 6.257027 6.640478 5.308544 4.623874 6.450589 7.250605 6.932391 8.202438 8.188307 9.186826 2.196597 3.174211 8.672485 8.067200 1.079220 10.458537 11.662259 4.147844 7.175769 6.378291 6.854390 7.303211 6.648278 7.420801 5.743839 6.377490 7.277752 8.070498 8.774429 8.654167 9.501783 8.809618 2.758533 4.192917 9.520783 8.335767 0.000000 4.528174 7.674730 6.659286 9.823171 7.612664 9.273239 10.727639 6.453199 5.743909 7.580484 5.827275 8.878778 6.923711 6.895847 4.259170 2.849605 5.849225 2.204063 9.141190 10.271695 6.108236 7.231501 10.072449 1.090089 2.091756 6.977695 5.315891 5.050982 8.638079 7.342242 7.687638 6.736004 7.493875 4.956797 4.803105 2.634062 3.199206 5.202550 3.092799 2.544229 8.579040 10.723012 5.752033 7.963001 10.453863 0.000000 6.415605 8.747228 8.298741 11.558410 9.373535 11.259607 12.881278 8.406158 7.764018 9.054071 7.640691 10.706979 8.963307 8.112369 5.864405 4.474521 6.853347 3.505656 11.135181 12.358143 6.764415 7.996050 12.170023 2.115045 1.085705 9.074578 7.122980 7.242998 10.028381 8.819017 9.584461 8.749093 9.663129 6.614855 6.045375 4.674585 4.379992 6.242955 3.732109 4.116229 10.464657 12.797837 6.060155 8.592482 12.556759 2.431978 0.000000 5.689160 7.334911 7.242919 10.621877 8.465373 10.463328 12.239553 7.682985 7.287258 8.013534 6.763526 9.819395 8.610642 6.879289 5.013008 3.904967 5.586736 2.784680 10.319380 11.670919 5.228226 6.430581 11.460179 2.115403 1.087398 8.461975 6.560105 6.963865 8.908137 7.921063 9.087420 8.582160 9.369464 5.855840 4.882563 4.521218 3.774824 5.170245 2.461132 3.523650 9.554647 12.147151 4.399541 6.938976 11.872486 3.072899 1.850930 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3766721 0.1321371 0.1204228 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= 703 701 701 701 703 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 2305.4194344805 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 -0.0564771228 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 2306.1394131836 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 -0.0587547339 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 2304.5282706195 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 -0.0572743991 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 2319.6156308684 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 -0.0591574289 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2312.2309608254 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 -0.0579092635 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2312.7218531984 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 -0.0580159001 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 2315.9345259227 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 -0.0584784480 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 2314.9806173643 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 -0.0584191501 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 2314.9764390813 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 -0.0584307573 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 2314.6460402382 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 -0.0583904653 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 2314.5820587460 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 -0.0583853229 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 2314.7168986907 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 -0.0583990486 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 2314.8852883952 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 -0.0584202247 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 2314.8222110151 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 -0.0584170850 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 2314.7475348490 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 -0.0584121235 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= 2.75D-06 NBF= 688 NBsUse= 687 1.00D-06 EigRej= 7.39D-07 NBFU= 687 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 706 702 705 706 706 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1164.60654581105 -1164.82789046349 -0.221344652440 -1165.20269275582 -0.374802292334 -1165.26898999698 -0.066297241160 -1165.28553796764 -0.016547970662 -1165.28624641352 -0.000708445876 -1165.28632814827 -0.000081734747 -1165.28633501558 -0.000006867316 -1165.28633548306 -0.000000467482 -1165.28633558153 -0.000000098461 -1165.28633558670 -0.000000005171 -1165.28633558751 -0.000000000814 -1165.28633558767 -0.000000000156 -1165.28633558762 0.000000000051 -1165.28633559 14 1.161091778748e+03 -7.372938560046e+03 2.718256890552e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4954521600 LenX= 4953476932 LenY= 4952967850 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. -3.81302013e+00 -7.46413758e-01 6.08890897e-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 0.002114429 -0.001262716 0.011966201 0.002786123 0.012054375 -0.013305770 -0.001729037 -0.001913815 -0.014791527 -0.011365375 0.016185486 -0.001016119 -0.000235978 0.001791853 -0.001732090 -0.001587264 -0.001030100 0.000644546 0.013565504 0.007877794 -0.003087098 0.006870119 -0.001872313 0.001648519 -0.000050149 -0.002404886 0.004403179 -0.008614080 0.002250927 0.003539035 0.002359252 0.007478929 0.003546392 0.002747902 -0.008856467 0.002932926 0.000912810 0.003721059 0.002805699 0.002414410 0.005810113 0.012709576 -0.000453316 -0.011223575 -0.005091685 0.002260900 -0.001570648 -0.000794749 -0.000994791 -0.003249475 0.007707534 -0.002296418 0.000990675 0.000580336 -0.000488236 -0.010103506 -0.005133193 -0.005232986 0.011670338 0.009240446 -0.002278578 -0.006526111 0.003112503 -0.006856004 -0.011659213 -0.009535695 0.007320717 -0.007338472 -0.007824540 0.001571558 0.001745196 0.000911680 -0.002553799 -0.003687348 0.001456437 -0.001497778 -0.000434137 -0.000741159 -0.000896742 -0.000374244 -0.001718966 0.000665458 -0.001682189 -0.000919200 0.000944356 -0.000261941 -0.001830296 0.000589801 -0.000571793 -0.000028476 -0.001352277 0.000610027 -0.001423153 0.000046388 -0.000580103 0.002489555 0.001498757 0.000393697 -0.001227688 0.000788084 0.002070466 -0.000613777 -0.000550162 0.002513034 0.000154933 0.001078009 0.001188487 0.000583705 -0.000279977 -0.001717425 -0.000542695 0.000767515 0.000335059 0.000096974 -0.000836914 -0.000049162 -0.000802491 0.000634828 0.001673378 -0.000118519 -0.001319670 -0.000171653 0.001342175 -0.001334102 -0.000622779 0.000192548 -0.000126122 -0.000720646 -0.000079802 0.000484741 0.000746945 -0.000245175 0.000310341 -0.000346209 -0.000551460 0.001605486 0.000198959 0.000758622 0.000159637 -0.001316194 0.001541070 -0.001567375 0.000240323 -0.001209268 0.016185486 0.004671698 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1165.29021043510 -1165.29021317266 -0.000002737557 -1165.29021318901 -0.000000016345 -1165.29021320735 -0.000000018349 -1165.29021320863 -0.000000001277 -1165.29021320888 -0.000000000245 -1165.29021320883 0.000000000050 -1165.29021320902 -0.000000000191 -1165.29021321 8 1.160428629671e+03 -7.345264890158e+03 2.704854428345e+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) PT200069.700S Tue Jan 11 23:45:39 2022 -3.90808819e+00 -6.81402331e-01 6.99892345e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1165.2902132 2.795E-9 6.985E-6 1.4673969,-7.4876422,6.0202454,-6.9127892,5.0211104,13.2537201 C01 [X(C18H23N3O4)] -0.7549804 -3.2595162 2.243406 -0.000015878 0.000024980 0.000001263 0.000005701 0.000008135 0.000027892 0.000001501 0.000002713 0.000001688 0.000000720 0.000007506 0.000008313 -0.000005779 0.000005443 -0.000005932 -0.000006147 0.000002336 0.000006544 -0.000002689 -0.000003232 0.000010972 0.000006674 -0.000001631 0.000011959 0.000002198 0.000004189 -0.000005748 0.000014083 -0.000001848 0.000004654 0.000003764 -0.000012329 0.000001715 0.000010118 -0.000022839 -0.000008709 0.000000959 -0.000006009 0.000000210 -0.000013177 -0.000006295 -0.000034258 0.000015446 -0.000019679 -0.000003930 -0.000002637 0.000007070 -0.000004658 -0.000008479 0.000003381 0.000005629 -0.000000102 -0.000000531 -0.000001306 -0.000000058 0.000007099 0.000004950 0.000008095 -0.000004732 -0.000016357 0.000016173 0.000001999 -0.000004674 -0.000004007 0.000002239 0.000006271 -0.000003831 -0.000001759 0.000003636 -0.000005273 -0.000002993 -0.000001222 0.000001633 0.000002938 -0.000001924 0.000002160 0.000000735 0.000000599 0.000005915 -0.000000360 0.000003126 0.000001799 -0.000003095 0.000000845 0.000002043 -0.000001931 -0.000002402 -0.000001914 0.000003708 -0.000001070 0.000001288 0.000001329 0.000000551 -0.000001249 -0.000001388 -0.000002709 0.000000397 -0.000002046 0.000001344 -0.000007487 -0.000000035 -0.000003576 -0.000004084 0.000003513 0.000002635 -0.000001907 -0.000002055 -0.000001110 -0.000001190 0.000000390 0.000000378 -0.000002196 -0.000001148 -0.000001383 -0.000003106 -0.000000433 -0.000000430 -0.000000992 0.000000429 -0.000000274 0.000000768 0.000000700 -0.000002949 0.000003200 -0.000000326 -0.000000776 -0.000004941 0.000003222 0.000001677 -0.000000340 0.000003193 0.000000473 0.000000574 -0.000001105 0.000000687 -0.000002723 -0.000000745 -0.000000813 -0.000003368 0.000000613 -0.000001938 -0.000001653 0.000000681 0.000000136 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-CIBELES2-317 PAULAPLA Optimization pefurazoate CONF803 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 CONF803 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/CONF803/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 1.33 1.4605 1.372 1.3652 1.2133 1.2235 1.4752 1.485 1.3574 1.4313 1.3925 1.3749 1.3096 1.3869 1.538 1.536 1.0911 1.5291 1.0919 1.0916 1.4852 1.0882 1.0914 1.0935 1.0932 1.0947 1.3615 1.5148 1.0922 1.0918 1.5383 1.0955 1.0953 1.4345 1.0786 1.5009 1.0951 1.0963 1.3636 1.077 1.0785 1.3587 1.0788 1.0781 1.0792 1.3327 1.0901 1.0857 1.0874 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 11 14 8 8 10 12 12 19 20 5 5 5 9 9 11 8 8 8 13 13 27 5 5 5 14 14 29 1 1 3 4 4 5 9 9 9 31 31 32 2 2 10 1 1 1 16 16 34 15 15 15 18 18 36 14 14 21 16 16 16 24 24 39 6 6 23 6 6 7 17 17 22 2 2 21 7 7 19 18 18 25 24 24 47 1 2 5 5 5 6 6 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 15 22 10 12 12 19 20 20 23 9 11 26 11 26 26 13 27 28 27 28 28 14 29 30 29 30 30 3 8 8 5 6 6 31 32 33 32 33 33 10 17 17 16 34 35 34 35 35 18 36 37 36 37 37 21 38 38 24 39 40 39 40 40 23 41 41 7 42 42 22 43 43 21 44 44 19 45 45 25 46 46 47 48 48 117.2507 107.2262 117.3554 123.5161 116.3956 129.3103 123.5257 106.851 105.7254 112.4447 110.1717 107.5038 115.5742 106.6897 103.7118 112.0648 110.4153 107.1037 110.7897 109.8094 106.4341 112.7807 107.0909 110.1249 109.8247 109.2558 107.6191 124.1108 112.4954 123.2589 124.8656 118.5473 116.5821 112.0577 110.2987 111.0921 107.6118 107.7744 107.8353 116.8092 109.613 133.573 107.4949 108.1081 108.1999 111.9326 112.0198 108.9358 113.1471 109.2823 107.3626 110.2152 109.6671 106.9427 106.6879 125.8796 127.425 112.363 109.5672 108.4977 110.1648 109.0286 107.0613 105.2666 121.7679 132.9434 111.509 121.5425 126.9422 106.1577 127.4963 126.3457 110.3092 116.0401 133.6492 110.6328 121.6364 127.7271 125.2866 115.6583 119.0535 121.6506 121.5454 116.804 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 15 15 11 11 11 22 22 14 14 10 10 10 12 12 12 8 8 8 12 12 12 8 8 10 10 19 19 20 20 12 12 20 20 12 12 19 19 23 23 20 20 5 5 5 11 11 11 26 26 26 5 5 9 9 26 26 8 8 8 27 27 27 28 28 28 5 5 29 29 30 30 2 2 10 10 1 1 1 34 34 34 35 35 35 15 15 15 36 36 36 37 37 37 14 14 38 38 16 16 39 39 40 40 6 6 41 41 17 17 43 43 18 18 46 46 1 1 1 1 1 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 19 19 19 19 21 21 21 21 24 24 24 24 11 11 15 15 15 14 14 22 22 8 8 8 8 8 8 10 10 10 10 10 10 12 12 12 12 12 12 12 12 19 19 19 19 20 20 20 20 20 20 23 23 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 17 17 17 17 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 21 21 21 21 24 24 24 24 24 24 23 23 23 23 22 22 22 22 25 25 25 25 3 8 16 34 35 10 17 21 44 9 11 26 9 11 26 14 29 30 14 29 30 4 6 4 6 4 5 4 5 23 41 23 41 7 42 7 42 6 42 19 45 13 27 28 13 27 28 13 27 28 1 3 1 3 1 3 31 32 33 31 32 33 31 32 33 2 17 2 17 2 17 21 38 21 38 18 36 37 18 36 37 18 36 37 24 39 40 24 39 40 24 39 40 22 43 22 43 25 46 25 46 25 46 7 45 7 45 2 44 2 44 47 48 47 48 -1.8859 -177.7755 -172.6628 66.3323 -51.5018 178.5471 -0.768 0.7625 -179.6189 -54.299 76.1923 -171.434 106.2637 -123.2449 -10.8712 -57.396 -178.3237 64.937 140.6473 19.7196 -97.0197 -152.8566 27.9735 7.877 -171.2929 -134.8871 44.3375 37.8156 -142.9598 174.3218 -4.1775 0.6738 -177.8255 -175.3388 5.5105 -1.2326 179.6166 1.236 -179.6696 -0.7888 178.5651 -56.9729 67.0502 -177.4586 175.3429 -60.634 54.8572 60.6456 -175.3313 -59.8401 -144.7192 39.3505 -15.9101 168.1596 100.4805 -75.4498 63.2238 -176.9114 -57.3946 -60.5899 59.2748 178.7916 -177.8742 -58.0095 61.5073 -75.5866 103.5229 43.7695 -137.1211 161.5936 -19.297 0.4844 179.5442 -178.6718 0.388 64.5796 -58.6294 -174.2785 -176.8505 59.9404 -55.7086 -54.1532 -177.3623 66.9887 -178.5257 58.6657 -57.9018 -55.8333 -178.6419 64.7906 61.6434 -61.1652 -177.7327 -0.0162 179.7826 -179.057 0.7418 -119.8875 59.6317 2.584 -177.8969 119.7951 -60.6857 0.0519 -179.2526 178.3089 -0.9956 -0.4622 -179.9885 179.736 0.2096 179.857 -0.2773 0.3529 -179.7814 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00195 0.00231 0.00259 0.00288 0.00367 0.00390 0.00550 0.00613 0.00722 0.00860 0.01049 0.01226 0.01273 0.01420 0.01503 0.01938 0.02024 0.02040 0.02224 0.02289 0.02509 0.02687 0.03112 0.03334 0.03565 0.03777 0.03871 0.03875 0.04165 0.04327 0.04338 0.04498 0.04546 0.04573 0.04583 0.04643 0.05079 0.05193 0.05348 0.05545 0.05865 0.05981 0.06148 0.06386 0.06844 0.07132 0.07204 0.07821 0.07884 0.08849 0.09032 0.09421 0.09953 0.10129 0.10358 0.10396 0.10615 0.10703 0.11166 0.11406 0.11560 0.12155 0.12493 0.13107 0.13197 0.13613 0.14390 0.16009 0.16154 0.16457 0.16545 0.17709 0.18863 0.19449 0.20322 0.21163 0.21294 0.21624 0.22162 0.22657 0.23047 0.23595 0.24184 0.24437 0.24562 0.25371 0.27163 0.27717 0.27838 0.28630 0.30084 0.30375 0.30910 0.31396 0.32192 0.32492 0.32675 0.32832 0.32921 0.33029 0.33231 0.33355 0.33390 0.33587 0.33736 0.33750 0.33908 0.34156 0.34438 0.34482 0.34963 0.35042 0.35130 0.35450 0.35494 0.36375 0.36402 0.36906 0.37028 0.37318 0.37382 0.37620 0.37651 0.38355 0.39714 0.42404 0.42591 0.45660 0.46166 0.46377 0.47006 0.54190 0.57561 0.58429 0.61720 0.66892 0.78046 0.82199 Angle between quadratic step and forces= 74.20 degrees. 1 2 0.00044875 0.00000012 0.00000005 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 2.51334 2.75993 2.59277 2.57986 2.29289 2.31200 2.78780 2.80629 2.56503 2.70470 2.63138 2.59815 2.47482 2.62080 2.90637 2.90263 2.06181 2.88951 2.06344 2.06276 2.80670 2.05631 2.06237 2.06643 2.06583 2.06872 2.57279 2.86263 2.06389 2.06328 2.90694 2.07021 2.06979 2.71084 2.03833 2.83630 2.06940 2.07180 2.57680 2.03532 2.03814 2.56748 2.03872 2.03737 2.03943 2.51847 2.05997 2.05168 2.05488 2.04641 1.87145 2.04824 2.15576 2.03149 2.25689 2.15593 1.86490 1.84526 1.96253 1.92286 1.87630 2.01715 1.86209 1.81011 1.95590 1.92711 1.86931 1.93365 1.91654 1.85763 1.96839 1.86909 1.92204 1.91680 1.90687 1.87831 2.16614 1.96341 2.15127 2.17932 2.06904 2.03474 1.95578 1.92507 1.93892 1.87818 1.88102 1.88208 2.03871 1.91311 2.33129 1.87614 1.88684 1.88844 1.95359 1.95511 1.90129 1.97479 1.90734 1.87383 1.92362 1.91405 1.86650 1.86206 2.19701 2.22399 1.96110 1.91231 1.89364 1.92274 1.90291 1.86857 1.83725 2.12525 2.32030 1.94620 2.12132 2.21556 1.85280 2.22523 2.20515 1.92526 2.02528 2.33262 1.93091 2.12296 2.22926 2.18666 2.01862 2.07788 2.12320 2.12137 2.03861 -0.03291 -3.10277 -3.01353 1.15772 -0.89888 3.11623 -0.01340 0.01331 -3.13494 -0.94770 1.32981 -2.99209 1.85465 -2.15103 -0.18974 -1.00175 -3.11234 1.13336 2.45476 0.34417 -1.69331 -2.66785 0.48823 0.13748 -2.98963 -2.35422 0.77384 0.66001 -2.49512 3.04249 -0.07291 0.01176 -3.10364 -3.06024 0.09618 -0.02151 3.13490 0.02157 -3.13583 -0.01377 3.11655 -0.99436 1.17025 -3.09724 3.06031 -1.05826 0.95744 1.05847 -3.06011 -1.04441 -2.52583 0.68680 -0.27768 2.93494 1.75371 -1.31685 1.10346 -3.08769 -1.00173 -1.05749 1.03454 3.12050 -3.10449 -1.01246 1.07351 -1.31923 1.80681 0.76392 -2.39321 2.82034 -0.33680 0.00845 3.13364 -3.11841 0.00677 1.12713 -1.02328 -3.04173 -3.08662 1.04616 -0.97230 -0.94515 -3.09556 1.16917 -3.11586 1.02391 -1.01058 -0.97448 -3.11789 1.13081 1.07588 -1.06753 -3.10202 -0.00028 3.13780 -3.12513 0.01295 -2.09243 1.04077 0.04510 -3.10489 2.09082 -1.05917 0.00091 -3.12855 3.11208 -0.01738 -0.00807 -3.14139 3.13699 0.00366 3.13910 -0.00484 0.00616 -3.13778 -0.00002 0.00001 -0.00003 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00007 -0.00009 0.00001 0.00001 0.00002 0.00004 -0.00002 0.00000 -0.00007 -0.00001 0.00001 -0.00003 0.00000 -0.00003 -0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00004 -0.00002 0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00002 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00005 0.00001 0.00004 -0.00007 -0.00006 0.00001 0.00004 -0.00001 -0.00000 0.00004 -0.00006 -0.00002 0.00002 0.00000 0.00001 0.00002 0.00003 -0.00001 -0.00002 0.00000 -0.00003 0.00004 -0.00004 0.00006 -0.00008 0.00002 -0.00001 0.00001 0.00003 -0.00003 -0.00002 0.00001 0.00002 0.00001 -0.00002 0.00001 -0.00002 -0.00000 0.00001 0.00000 0.00002 -0.00002 -0.00003 0.00003 -0.00008 0.00008 -0.00001 -0.00000 -0.00002 0.00001 0.00002 0.00002 -0.00001 -0.00002 -0.00002 0.00004 -0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00002 -0.00003 0.00001 -0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00002 -0.00001 0.00002 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00001 0.00000 -0.00001 0.00024 0.00019 -0.00077 -0.00088 -0.00085 0.00001 -0.00003 -0.00003 -0.00000 0.00003 0.00003 0.00001 -0.00031 -0.00031 -0.00033 0.00016 0.00025 0.00025 0.00047 0.00057 0.00057 0.00049 0.00045 0.00018 0.00013 -0.00057 -0.00053 -0.00021 -0.00017 0.00035 0.00040 0.00003 0.00008 -0.00034 -0.00029 -0.00005 0.00000 0.00004 -0.00001 -0.00002 -0.00003 0.00007 0.00009 0.00006 0.00011 0.00012 0.00010 0.00008 0.00009 0.00007 0.00034 0.00029 0.00035 0.00030 0.00037 0.00032 -0.00022 -0.00025 -0.00024 -0.00026 -0.00029 -0.00028 -0.00022 -0.00024 -0.00023 0.00009 0.00013 0.00001 0.00006 -0.00003 0.00001 0.00007 0.00003 0.00003 -0.00002 0.00014 0.00013 0.00013 0.00022 0.00021 0.00021 0.00027 0.00026 0.00026 0.00005 0.00007 0.00006 0.00006 0.00008 0.00007 0.00004 0.00006 0.00006 -0.00008 0.00011 -0.00004 0.00015 0.00015 0.00015 0.00014 0.00013 0.00014 0.00013 -0.00000 0.00001 -0.00006 -0.00005 0.00007 0.00004 -0.00012 -0.00016 -0.00000 -0.00002 0.00001 -0.00001 -0.00005 0.00007 -0.00009 0.00001 0.00001 0.00002 0.00004 -0.00002 0.00000 -0.00007 -0.00001 0.00001 -0.00003 0.00000 -0.00003 -0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00004 -0.00002 0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00002 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00005 0.00001 0.00004 -0.00007 -0.00006 0.00001 0.00004 -0.00001 -0.00000 0.00004 -0.00006 -0.00002 0.00002 0.00000 0.00001 0.00002 0.00003 -0.00001 -0.00002 0.00000 -0.00003 0.00004 -0.00004 0.00006 -0.00008 0.00002 -0.00001 0.00001 0.00003 -0.00003 -0.00002 0.00001 0.00002 0.00001 -0.00002 0.00001 -0.00002 -0.00000 0.00001 0.00000 0.00002 -0.00002 -0.00003 0.00003 -0.00008 0.00008 -0.00001 -0.00000 -0.00002 0.00001 0.00002 0.00002 -0.00001 -0.00002 -0.00002 0.00004 -0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00002 -0.00003 0.00001 -0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00002 -0.00001 0.00002 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00001 0.00000 -0.00001 0.00024 0.00019 -0.00077 -0.00088 -0.00085 0.00001 -0.00003 -0.00003 -0.00000 0.00003 0.00003 0.00001 -0.00031 -0.00031 -0.00033 0.00016 0.00025 0.00025 0.00047 0.00057 0.00057 0.00049 0.00045 0.00018 0.00013 -0.00057 -0.00053 -0.00021 -0.00017 0.00035 0.00040 0.00003 0.00008 -0.00034 -0.00029 -0.00005 0.00000 0.00004 -0.00001 -0.00002 -0.00003 0.00007 0.00009 0.00006 0.00011 0.00012 0.00010 0.00008 0.00009 0.00007 0.00034 0.00029 0.00035 0.00030 0.00037 0.00032 -0.00022 -0.00025 -0.00024 -0.00026 -0.00029 -0.00028 -0.00022 -0.00024 -0.00023 0.00009 0.00013 0.00001 0.00006 -0.00003 0.00001 0.00007 0.00003 0.00003 -0.00002 0.00014 0.00013 0.00013 0.00022 0.00021 0.00021 0.00027 0.00026 0.00026 0.00005 0.00007 0.00006 0.00006 0.00008 0.00007 0.00004 0.00006 0.00006 -0.00008 0.00011 -0.00004 0.00015 0.00015 0.00015 0.00014 0.00013 0.00014 0.00013 -0.00000 0.00001 -0.00006 -0.00005 0.00007 0.00004 -0.00012 -0.00016 -0.00000 -0.00002 0.00001 -0.00001 2.51329 2.76000 2.59268 2.57987 2.29289 2.31202 2.78783 2.80626 2.56503 2.70463 2.63136 2.59816 2.47480 2.62080 2.90634 2.90262 2.06181 2.88949 2.06342 2.06278 2.80671 2.05632 2.06237 2.06643 2.06582 2.06871 2.57280 2.86259 2.06387 2.06329 2.90694 2.07021 2.06979 2.71083 2.03832 2.83629 2.06940 2.07180 2.57679 2.03532 2.03813 2.56747 2.03873 2.03737 2.03943 2.51846 2.05997 2.05168 2.05488 2.04636 1.87146 2.04827 2.15569 2.03143 2.25690 2.15597 1.86489 1.84525 1.96257 1.92280 1.87628 2.01717 1.86209 1.81013 1.95592 1.92714 1.86930 1.93363 1.91654 1.85760 1.96844 1.86905 1.92210 1.91673 1.90689 1.87830 2.16615 1.96344 2.15124 2.17929 2.06905 2.03476 1.95579 1.92506 1.93893 1.87816 1.88102 1.88209 2.03871 1.91313 2.33127 1.87611 1.88688 1.88836 1.95368 1.95510 1.90129 1.97477 1.90735 1.87385 1.92363 1.91404 1.86649 1.86204 2.19705 2.22397 1.96111 1.91230 1.89365 1.92273 1.90292 1.86858 1.83726 2.12527 2.32027 1.94621 2.12132 2.21555 1.85281 2.22522 2.20516 1.92524 2.02527 2.33264 1.93091 2.12296 2.22926 2.18666 2.01862 2.07787 2.12321 2.12137 2.03861 -0.03268 -3.10258 -3.01431 1.15684 -0.89972 3.11624 -0.01343 0.01328 -3.13494 -0.94767 1.32984 -2.99208 1.85434 -2.15134 -0.19006 -1.00159 -3.11208 1.13362 2.45523 0.34474 -1.69274 -2.66736 0.48868 0.13766 -2.98949 -2.35480 0.77331 0.65980 -2.49529 3.04284 -0.07251 0.01179 -3.10356 -3.06058 0.09589 -0.02156 3.13490 0.02162 -3.13584 -0.01379 3.11652 -0.99429 1.17033 -3.09717 3.06042 -1.05814 0.95754 1.05854 -3.06002 -1.04434 -2.52549 0.68708 -0.27733 2.93524 1.75409 -1.31652 1.10324 -3.08793 -1.00196 -1.05776 1.03425 3.12022 -3.10471 -1.01270 1.07327 -1.31915 1.80695 0.76393 -2.39316 2.82031 -0.33678 0.00852 3.13366 -3.11839 0.00676 1.12727 -1.02315 -3.04160 -3.08640 1.04636 -0.97209 -0.94488 -3.09530 1.16943 -3.11581 1.02398 -1.01051 -0.97442 -3.11781 1.13088 1.07592 -1.06747 -3.10196 -0.00037 3.13791 -3.12518 0.01310 -2.09228 1.04091 0.04524 -3.10476 2.09096 -1.05903 0.00090 -3.12854 3.11202 -0.01743 -0.00800 -3.14136 3.13686 0.00350 3.13909 -0.00486 0.00616 -3.13778 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000004 0.001967 0.000449 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.343469e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2314.7475348490 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 -0.0584121235 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 4.153721 0.000000 2.247458 3.011939 0.000000 5.840574 4.415455 4.787389 0.000000 3.567411 3.117198 2.849378 2.288649 0.000000 4.991512 4.970575 3.855229 2.284518 2.372679 0.000000 6.581022 7.099056 5.532408 4.091446 4.549984 2.219404 0.000000 2.385680 3.787147 2.423986 3.600338 1.475238 2.877493 4.712282 0.000000 2.737387 4.672781 3.730878 4.357906 2.504838 4.003531 5.660129 1.537984 0.000000 4.047675 2.434465 3.541928 2.741071 1.485022 3.720052 5.923606 2.528828 3.017623 0.000000 1.330002 3.351283 1.213343 4.681028 2.469495 3.813682 5.546015 1.536005 2.600820 3.183112 0.000000 4.748108 4.004561 3.726751 1.223459 1.357354 1.431267 3.578414 2.496016 3.479827 2.416594 3.568630 0.000000 4.238111 5.649099 4.958972 4.065076 2.986626 3.962610 5.369603 2.543672 1.529063 3.514367 3.942672 3.457684 0.000000 3.593220 1.372036 3.132295 4.065884 2.473721 4.726521 6.923564 3.025734 3.558124 1.485243 2.943263 3.608722 4.501045 0.000000 1.460492 4.602160 2.695499 7.035126 4.789763 6.119706 7.612536 3.751237 4.185603 5.151880 2.383441 5.948648 5.693438 4.365221 0.000000 2.399578 5.732002 4.167498 8.194858 5.908031 7.362279 8.813950 4.763406 4.747648 6.124901 3.639912 7.133248 6.220508 5.308075 1.514839 0.000000 3.384640 2.233852 3.629700 5.325550 3.531467 5.838007 7.984952 3.615971 3.761004 2.616699 3.253729 4.796638 4.896040 1.361463 3.935310 4.555199 0.000000 2.965777 5.585804 4.808831 8.269211 6.018790 7.840210 9.516008 5.042223 4.718873 5.885974 4.147029 7.342328 6.136412 4.974412 2.548154 1.538288 3.922367 0.000000 4.722315 5.120507 3.326687 3.514112 3.048704 1.392465 2.261756 3.141839 4.488849 4.448959 3.561217 2.551996 4.796709 5.107275 5.614557 6.948787 6.119915 7.671216 0.000000 6.148225 6.296844 5.167975 2.867886 3.582895 1.374880 1.309621 3.998930 4.861813 4.854130 5.061499 2.472351 4.442352 5.999981 7.315130 8.493818 7.106715 9.000953 2.222431 0.000000 3.870585 2.235463 3.807550 6.268144 4.519038 6.653089 8.758309 4.591202 4.978099 3.718395 3.804459 5.722129 6.222904 2.243454 3.904369 4.545808 1.434516 3.992152 6.707537 7.992077 0.000000 4.278241 1.365204 3.437383 5.769304 4.278144 6.160177 8.233665 4.628482 5.382713 3.591300 3.822008 5.286334 6.549498 2.203562 4.319720 5.293825 2.233501 5.057057 6.134475 7.516751 1.358653 0.000000 5.795038 6.474453 4.553353 4.378834 4.288277 2.190490 1.386868 4.278103 5.460497 5.714659 4.753897 3.594762 5.552515 6.455999 6.646482 7.923577 7.455222 8.760071 1.363585 2.150122 8.054972 7.479123 0.000000 4.313112 7.014720 6.276529 9.592996 7.366378 9.171543 10.770568 6.332537 5.774684 7.196879 5.559667 8.682983 7.063957 6.336786 3.879206 2.525060 5.197429 1.500904 9.028457 10.267994 5.273923 6.431846 10.056727 0.000000 5.474736 7.683570 7.276419 10.608131 8.413236 10.324769 11.999451 7.489195 6.953591 8.085465 6.661735 9.755163 8.228431 7.092839 4.899050 3.592568 5.841847 2.517903 10.187987 11.464497 5.708257 6.922629 11.261525 1.332717 0.000000 2.900594 4.644877 2.768475 3.746799 2.082059 2.372464 3.841606 1.091064 2.125945 3.422823 2.084281 2.562773 2.744539 4.040493 4.181854 5.220323 4.686083 5.734018 2.461500 3.321819 5.580675 5.514227 3.398590 6.972520 8.193614 0.000000 2.820488 4.312374 3.969318 4.712690 2.824718 4.766089 6.599814 2.174693 1.091923 2.776856 2.871005 3.980749 2.171533 3.052077 4.144038 4.554481 2.975210 4.192705 5.283326 5.718740 4.281367 4.883653 6.367501 5.224297 6.298443 3.042058 0.000000 2.480280 5.395820 3.970991 5.325171 3.414246 4.617980 6.010394 2.131760 1.091566 4.028124 2.775769 4.353746 2.158894 4.355171 3.840901 4.186813 4.342245 4.315144 4.868558 5.403831 5.426487 5.934139 5.714919 5.238275 6.498291 2.409195 1.748778 0.000000 5.052772 2.617867 4.208601 2.299075 2.083069 3.837545 6.000560 3.418607 4.005812 1.088153 4.075054 2.445177 4.257758 2.118077 6.088970 7.131981 3.361529 6.893849 4.682316 4.871828 4.277256 3.898704 5.897381 8.215323 9.049446 4.161843 3.817744 5.044799 0.000000 4.329827 3.320615 4.333938 3.182747 2.124055 4.285407 6.396699 2.841274 2.739805 1.091357 3.717115 2.983949 2.990765 2.113321 5.535649 6.290369 2.804364 5.864536 5.155870 5.257196 4.128850 4.306222 6.340811 7.034818 7.918098 3.750048 2.310324 3.790668 1.758994 0.000000 4.816574 5.351606 5.177728 3.307069 2.711527 3.780196 5.353592 2.845141 2.188522 3.000283 4.305932 2.988465 1.093508 4.220379 6.260804 6.902490 4.805007 6.718031 4.844733 4.242826 6.166207 6.381535 5.658599 7.717386 8.808692 3.173523 2.543500 3.081627 3.537631 2.393916 0.000000 4.802226 6.442651 5.851250 5.023343 4.004547 5.035744 6.314090 3.490255 2.166303 4.313611 4.753895 4.517130 1.093190 5.197833 6.210668 6.496652 5.378944 6.257499 5.858299 5.416403 6.746582 7.243376 6.554418 6.982376 8.115575 3.723077 2.508952 2.486076 5.067018 3.591955 1.764712 0.000000 4.596721 6.240209 5.145666 4.129910 3.304357 3.568177 4.584263 2.785628 2.177430 4.179152 4.211861 3.455851 1.094718 5.228654 6.033658 6.639480 5.741822 6.776992 4.355666 3.790934 6.994168 7.198117 4.880671 7.712532 8.939876 2.538029 3.083654 2.520850 4.832987 3.846568 1.767777 1.768204 0.000000 2.077835 5.165149 2.744710 7.312257 5.161911 6.090727 7.333175 4.089463 4.727857 5.758961 2.700586 6.164719 6.162253 5.089179 1.092162 2.173357 4.858041 3.503836 5.359767 7.222961 4.769321 4.956297 6.250511 4.692430 5.707553 4.260375 4.898050 4.310732 6.639026 6.241690 6.770622 6.751947 6.323375 0.000000 2.078767 3.917555 2.573913 6.980024 4.802769 6.300087 7.953596 4.055258 4.639712 4.944422 2.599526 5.983815 6.152288 3.913682 1.091843 2.174188 3.444995 2.782740 5.821153 7.586317 3.081446 3.413012 6.959232 4.196414 5.007204 4.634673 4.439920 4.520052 5.786510 5.439472 6.559005 6.726723 6.584081 1.777322 0.000000 2.621483 6.459738 4.601295 8.392619 6.131946 7.390176 8.654876 4.825277 4.637983 6.514503 3.914808 7.288170 6.004094 5.909828 2.142639 1.095509 5.247455 2.175111 6.978856 8.402754 5.450971 6.184800 7.825043 2.751421 3.965202 5.117238 4.607898 3.864679 7.561228 6.590154 6.819246 6.191506 6.314842 2.503057 3.067663 0.000000 3.336566 6.342602 4.780412 9.093534 6.820525 8.196655 9.582991 5.722171 5.818693 7.027698 4.469994 8.023459 7.299063 6.096105 2.117698 1.095285 5.313085 2.167965 7.657889 9.345223 5.041637 5.729389 8.597454 2.787613 3.560806 6.132779 5.626752 5.256128 7.992674 7.265020 7.970956 7.588972 7.685851 2.446768 2.521373 1.760433 0.000000 3.442574 3.273561 4.259916 5.732340 3.903500 6.239617 8.335853 3.765313 3.461391 3.024146 3.603283 5.198502 4.545399 2.176784 4.108156 4.415895 1.078636 3.535042 6.611368 7.425218 2.258755 3.280813 7.896254 4.634177 5.300806 4.838562 2.483518 3.955314 3.877517 2.820347 4.551565 4.825187 5.489395 5.117325 3.835760 4.984935 5.263923 0.000000 3.364635 5.107483 4.794754 8.308303 6.111329 8.055897 9.858054 5.346960 5.203143 5.793250 4.336585 7.452630 6.644461 4.666305 2.786145 2.166536 3.512442 1.095079 7.886820 9.297256 3.251891 4.364269 9.059252 2.141281 2.649373 6.140023 4.567843 4.994446 6.715804 5.864884 7.083008 6.847219 7.347141 3.777878 2.575102 3.075263 2.504293 3.300063 0.000000 2.599766 5.187219 4.557266 7.473639 5.268434 7.177095 8.908754 4.313979 3.784478 5.093071 3.700493 6.593724 5.143050 4.352339 2.764126 2.153705 3.345452 1.096347 7.175212 8.296295 3.797893 4.887449 8.280113 2.127838 3.207135 5.072965 3.172789 3.457824 6.131608 4.942926 5.706034 5.219488 5.855221 3.782297 3.065233 2.521124 3.061313 2.769397 1.762290 0.000000 4.080457 4.443186 2.396932 3.915649 2.955975 2.162905 3.322586 2.936091 4.425149 4.236032 2.892766 2.873586 5.059212 4.586870 4.793643 6.207086 5.520143 6.976407 1.077045 3.246301 5.933383 5.317839 2.240646 8.378801 9.487415 2.485500 5.090658 4.759017 4.556649 5.056536 5.158718 6.111577 4.796143 4.511322 4.904743 6.352990 6.841806 6.102626 7.111092 6.587042 0.000000 6.780721 6.735225 5.954612 2.753228 3.933724 2.145924 2.139197 4.492132 5.106224 5.014003 5.734655 2.745162 4.385385 6.318253 8.039525 9.147042 7.434306 9.518569 3.249504 1.078535 8.433017 8.014327 3.205127 10.741951 11.927517 3.942710 5.906981 5.736479 4.928918 5.250681 4.015969 5.262431 3.755870 8.048109 8.303899 9.040424 10.056157 7.674174 9.822458 8.726972 4.223962 0.000000 4.321853 3.275614 4.554699 7.334188 5.521777 7.647459 9.714351 5.436808 5.691986 4.744442 4.526856 6.759670 6.996692 3.290456 4.062027 4.408050 2.259614 3.690628 7.630338 8.988517 1.078847 2.178819 8.958856 4.804506 5.020734 6.408754 4.934657 5.999772 5.330384 5.052884 7.023862 7.421440 7.793255 4.965777 3.200084 5.397161 4.736234 2.746754 2.750723 3.730134 6.810516 9.449062 0.000000 5.021258 2.078087 3.897213 6.389669 5.063768 6.704475 8.681679 5.452703 6.343559 4.487798 4.528372 5.939154 7.515719 3.199034 4.844809 5.867712 3.304078 5.762649 6.537556 8.056388 2.242864 1.078130 7.838343 7.116035 7.519659 6.242781 5.913347 6.859801 4.650313 5.287614 7.338643 8.255447 8.098996 5.331218 3.843577 6.810874 6.140574 4.335724 4.992618 5.742155 5.653734 8.615204 2.743647 0.000000 6.256098 7.169410 4.998451 5.425803 5.215136 3.246734 2.158303 5.060941 6.257027 6.640478 5.308544 4.623874 6.450589 7.250605 6.932391 8.202438 8.188307 9.186826 2.196597 3.174211 8.672485 8.067200 1.079220 10.458537 11.662259 4.147844 7.175769 6.378291 6.854390 7.303211 6.648278 7.420801 5.743839 6.377490 7.277752 8.070498 8.774429 8.654167 9.501783 8.809618 2.758533 4.192917 9.520783 8.335767 0.000000 4.528174 7.674730 6.659286 9.823171 7.612664 9.273239 10.727639 6.453199 5.743909 7.580484 5.827275 8.878778 6.923711 6.895847 4.259170 2.849605 5.849225 2.204063 9.141190 10.271695 6.108236 7.231501 10.072449 1.090089 2.091756 6.977695 5.315891 5.050982 8.638079 7.342242 7.687638 6.736004 7.493875 4.956797 4.803105 2.634062 3.199206 5.202550 3.092799 2.544229 8.579040 10.723012 5.752033 7.963001 10.453863 0.000000 6.415605 8.747228 8.298741 11.558410 9.373535 11.259607 12.881278 8.406158 7.764018 9.054071 7.640691 10.706979 8.963307 8.112369 5.864405 4.474521 6.853347 3.505656 11.135181 12.358143 6.764415 7.996050 12.170023 2.115045 1.085705 9.074578 7.122980 7.242998 10.028381 8.819017 9.584461 8.749093 9.663129 6.614855 6.045375 4.674585 4.379992 6.242955 3.732109 4.116229 10.464657 12.797837 6.060155 8.592482 12.556759 2.431978 0.000000 5.689160 7.334911 7.242919 10.621877 8.465373 10.463328 12.239553 7.682985 7.287258 8.013534 6.763526 9.819395 8.610642 6.879289 5.013008 3.904967 5.586736 2.784680 10.319380 11.670919 5.228226 6.430581 11.460179 2.115403 1.087398 8.461975 6.560105 6.963865 8.908137 7.921063 9.087420 8.582160 9.369464 5.855840 4.882563 4.521218 3.774824 5.170245 2.461132 3.523650 9.554647 12.147151 4.399541 6.938976 11.872486 3.072899 1.850930 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3766721 0.1321371 0.1204228 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= 2.75D-06 NBF= 688 NBsUse= 687 1.00D-06 EigRej= 7.39D-07 NBFU= 687 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 706 702 705 706 706 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1165.29021320894 -1165.29021321 1 1.160428626686e+03 -7.345264889661e+03 2.704854430833e+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. 14900 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= 780000000 NMat= 144 IRICut= 360 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 5.47D-14 1.00D-09 XBig12= 2.53D+02 5.04D+00. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 5.47D-14 1.00D-09 XBig12= 4.72D+01 1.01D+00. 144 vectors produced by pass 2 Test12= 5.47D-14 1.00D-09 XBig12= 4.29D-01 5.60D-02. 144 vectors produced by pass 3 Test12= 5.47D-14 1.00D-09 XBig12= 2.08D-03 3.54D-03. 144 vectors produced by pass 4 Test12= 5.47D-14 1.00D-09 XBig12= 4.57D-06 1.26D-04. 125 vectors produced by pass 5 Test12= 5.47D-14 1.00D-09 XBig12= 8.30D-09 5.28D-06. 38 vectors produced by pass 6 Test12= 5.47D-14 1.00D-09 XBig12= 1.14D-11 3.31D-07. 3 vectors produced by pass 7 Test12= 5.47D-14 1.00D-09 XBig12= 1.46D-14 1.33D-08. InvSVY: IOpt=1 It= 1 EMax= 3.38D-14 Solved reduced A of dimension 886 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 323.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 385.664 -20.813 286.717 4.911 3.604 298.746 401.845 -16.736 314.282 4.862 0.696 335.014 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT171957.200S Wed Jan 12 01:29:15 2022 -3.90808733e+00 -6.81401293e-01 6.99892451e-01 3.85663877e+02 -2.08129619e+01 2.86717425e+02 4.91129189e+00 3.60377734e+00 2.98745935e+02 -7.7023 0.0001 0.0007 0.0011 8.1950 9.6396 20.8453 30.3256 38.4917 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 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AuxInfo=1/0/N:25,13,24,9,18,16,21,17,23,19,15,22,10,20,14,8,11,12,7,6,5,3,4,2,1/CRV:1.3,3.3,7.3,8.3,9.3,10.3,12.3,14.3,15.3,17.3,18.3,19.2,22.1,23.1/rA:48OOO1O1NNN2CCCC3C3CC3CCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s8;s5;s1s3s8;s4s5s6;s9;s2s10;s1;s15;s14;s16;s6;s6s7;s17;s2s21;s7s19;s18;s24;s8;s9;s9;s10;s10;s13;s13;s13;s15;s15;s16;s16;s17;s18;s18;s19;s20;s21;s22;s23;s24;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 12-Jan-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 138 C1[X(C18H23N3O4)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 322.2102999999998 AuxInfo=1/0/N:25,13,24,9,18,16,21,17,23,19,15,22,10,20,14,8,11,12,7,6,5,3,4,2,1/CRV:1.3,3.3,7.3,8.3,9.3,10.3,12.3,14.3,15.3,17.3,18.3,19.2,22.1,23.1/rA:48OOO1O1NNN2CCCC3C3CC3CCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s8;s5;s1s3s8;s4s5s6;s9;s2s10;s1;s15;s14;s16;s6;s6s7;s17;s2s21;s7s19;s18;s24;s8;s9;s9;s10;s10;s13;s13;s13;s15;s15;s16;s16;s17;s18;s18;s19;s20;s21;s22;s23;s24;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/pefurazoate/octanol/CONF803/o #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction pefurazoate CONF803 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 2314.7475348490 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 -0.0584121235 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 4.153721 0.000000 2.247458 3.011939 0.000000 5.840574 4.415455 4.787389 0.000000 3.567411 3.117198 2.849378 2.288649 0.000000 4.991512 4.970575 3.855229 2.284518 2.372679 0.000000 6.581022 7.099056 5.532408 4.091446 4.549984 2.219404 0.000000 2.385680 3.787147 2.423986 3.600338 1.475238 2.877493 4.712282 0.000000 2.737387 4.672781 3.730878 4.357906 2.504838 4.003531 5.660129 1.537984 0.000000 4.047675 2.434465 3.541928 2.741071 1.485022 3.720052 5.923606 2.528828 3.017623 0.000000 1.330002 3.351283 1.213343 4.681028 2.469495 3.813682 5.546015 1.536005 2.600820 3.183112 0.000000 4.748108 4.004561 3.726751 1.223459 1.357354 1.431267 3.578414 2.496016 3.479827 2.416594 3.568630 0.000000 4.238111 5.649099 4.958972 4.065076 2.986626 3.962610 5.369603 2.543672 1.529063 3.514367 3.942672 3.457684 0.000000 3.593220 1.372036 3.132295 4.065884 2.473721 4.726521 6.923564 3.025734 3.558124 1.485243 2.943263 3.608722 4.501045 0.000000 1.460492 4.602160 2.695499 7.035126 4.789763 6.119706 7.612536 3.751237 4.185603 5.151880 2.383441 5.948648 5.693438 4.365221 0.000000 2.399578 5.732002 4.167498 8.194858 5.908031 7.362279 8.813950 4.763406 4.747648 6.124901 3.639912 7.133248 6.220508 5.308075 1.514839 0.000000 3.384640 2.233852 3.629700 5.325550 3.531467 5.838007 7.984952 3.615971 3.761004 2.616699 3.253729 4.796638 4.896040 1.361463 3.935310 4.555199 0.000000 2.965777 5.585804 4.808831 8.269211 6.018790 7.840210 9.516008 5.042223 4.718873 5.885974 4.147029 7.342328 6.136412 4.974412 2.548154 1.538288 3.922367 0.000000 4.722315 5.120507 3.326687 3.514112 3.048704 1.392465 2.261756 3.141839 4.488849 4.448959 3.561217 2.551996 4.796709 5.107275 5.614557 6.948787 6.119915 7.671216 0.000000 6.148225 6.296844 5.167975 2.867886 3.582895 1.374880 1.309621 3.998930 4.861813 4.854130 5.061499 2.472351 4.442352 5.999981 7.315130 8.493818 7.106715 9.000953 2.222431 0.000000 3.870585 2.235463 3.807550 6.268144 4.519038 6.653089 8.758309 4.591202 4.978099 3.718395 3.804459 5.722129 6.222904 2.243454 3.904369 4.545808 1.434516 3.992152 6.707537 7.992077 0.000000 4.278241 1.365204 3.437383 5.769304 4.278144 6.160177 8.233665 4.628482 5.382713 3.591300 3.822008 5.286334 6.549498 2.203562 4.319720 5.293825 2.233501 5.057057 6.134475 7.516751 1.358653 0.000000 5.795038 6.474453 4.553353 4.378834 4.288277 2.190490 1.386868 4.278103 5.460497 5.714659 4.753897 3.594762 5.552515 6.455999 6.646482 7.923577 7.455222 8.760071 1.363585 2.150122 8.054972 7.479123 0.000000 4.313112 7.014720 6.276529 9.592996 7.366378 9.171543 10.770568 6.332537 5.774684 7.196879 5.559667 8.682983 7.063957 6.336786 3.879206 2.525060 5.197429 1.500904 9.028457 10.267994 5.273923 6.431846 10.056727 0.000000 5.474736 7.683570 7.276419 10.608131 8.413236 10.324769 11.999451 7.489195 6.953591 8.085465 6.661735 9.755163 8.228431 7.092839 4.899050 3.592568 5.841847 2.517903 10.187987 11.464497 5.708257 6.922629 11.261525 1.332717 0.000000 2.900594 4.644877 2.768475 3.746799 2.082059 2.372464 3.841606 1.091064 2.125945 3.422823 2.084281 2.562773 2.744539 4.040493 4.181854 5.220323 4.686083 5.734018 2.461500 3.321819 5.580675 5.514227 3.398590 6.972520 8.193614 0.000000 2.820488 4.312374 3.969318 4.712690 2.824718 4.766089 6.599814 2.174693 1.091923 2.776856 2.871005 3.980749 2.171533 3.052077 4.144038 4.554481 2.975210 4.192705 5.283326 5.718740 4.281367 4.883653 6.367501 5.224297 6.298443 3.042058 0.000000 2.480280 5.395820 3.970991 5.325171 3.414246 4.617980 6.010394 2.131760 1.091566 4.028124 2.775769 4.353746 2.158894 4.355171 3.840901 4.186813 4.342245 4.315144 4.868558 5.403831 5.426487 5.934139 5.714919 5.238275 6.498291 2.409195 1.748778 0.000000 5.052772 2.617867 4.208601 2.299075 2.083069 3.837545 6.000560 3.418607 4.005812 1.088153 4.075054 2.445177 4.257758 2.118077 6.088970 7.131981 3.361529 6.893849 4.682316 4.871828 4.277256 3.898704 5.897381 8.215323 9.049446 4.161843 3.817744 5.044799 0.000000 4.329827 3.320615 4.333938 3.182747 2.124055 4.285407 6.396699 2.841274 2.739805 1.091357 3.717115 2.983949 2.990765 2.113321 5.535649 6.290369 2.804364 5.864536 5.155870 5.257196 4.128850 4.306222 6.340811 7.034818 7.918098 3.750048 2.310324 3.790668 1.758994 0.000000 4.816574 5.351606 5.177728 3.307069 2.711527 3.780196 5.353592 2.845141 2.188522 3.000283 4.305932 2.988465 1.093508 4.220379 6.260804 6.902490 4.805007 6.718031 4.844733 4.242826 6.166207 6.381535 5.658599 7.717386 8.808692 3.173523 2.543500 3.081627 3.537631 2.393916 0.000000 4.802226 6.442651 5.851250 5.023343 4.004547 5.035744 6.314090 3.490255 2.166303 4.313611 4.753895 4.517130 1.093190 5.197833 6.210668 6.496652 5.378944 6.257499 5.858299 5.416403 6.746582 7.243376 6.554418 6.982376 8.115575 3.723077 2.508952 2.486076 5.067018 3.591955 1.764712 0.000000 4.596721 6.240209 5.145666 4.129910 3.304357 3.568177 4.584263 2.785628 2.177430 4.179152 4.211861 3.455851 1.094718 5.228654 6.033658 6.639480 5.741822 6.776992 4.355666 3.790934 6.994168 7.198117 4.880671 7.712532 8.939876 2.538029 3.083654 2.520850 4.832987 3.846568 1.767777 1.768204 0.000000 2.077835 5.165149 2.744710 7.312257 5.161911 6.090727 7.333175 4.089463 4.727857 5.758961 2.700586 6.164719 6.162253 5.089179 1.092162 2.173357 4.858041 3.503836 5.359767 7.222961 4.769321 4.956297 6.250511 4.692430 5.707553 4.260375 4.898050 4.310732 6.639026 6.241690 6.770622 6.751947 6.323375 0.000000 2.078767 3.917555 2.573913 6.980024 4.802769 6.300087 7.953596 4.055258 4.639712 4.944422 2.599526 5.983815 6.152288 3.913682 1.091843 2.174188 3.444995 2.782740 5.821153 7.586317 3.081446 3.413012 6.959232 4.196414 5.007204 4.634673 4.439920 4.520052 5.786510 5.439472 6.559005 6.726723 6.584081 1.777322 0.000000 2.621483 6.459738 4.601295 8.392619 6.131946 7.390176 8.654876 4.825277 4.637983 6.514503 3.914808 7.288170 6.004094 5.909828 2.142639 1.095509 5.247455 2.175111 6.978856 8.402754 5.450971 6.184800 7.825043 2.751421 3.965202 5.117238 4.607898 3.864679 7.561228 6.590154 6.819246 6.191506 6.314842 2.503057 3.067663 0.000000 3.336566 6.342602 4.780412 9.093534 6.820525 8.196655 9.582991 5.722171 5.818693 7.027698 4.469994 8.023459 7.299063 6.096105 2.117698 1.095285 5.313085 2.167965 7.657889 9.345223 5.041637 5.729389 8.597454 2.787613 3.560806 6.132779 5.626752 5.256128 7.992674 7.265020 7.970956 7.588972 7.685851 2.446768 2.521373 1.760433 0.000000 3.442574 3.273561 4.259916 5.732340 3.903500 6.239617 8.335853 3.765313 3.461391 3.024146 3.603283 5.198502 4.545399 2.176784 4.108156 4.415895 1.078636 3.535042 6.611368 7.425218 2.258755 3.280813 7.896254 4.634177 5.300806 4.838562 2.483518 3.955314 3.877517 2.820347 4.551565 4.825187 5.489395 5.117325 3.835760 4.984935 5.263923 0.000000 3.364635 5.107483 4.794754 8.308303 6.111329 8.055897 9.858054 5.346960 5.203143 5.793250 4.336585 7.452630 6.644461 4.666305 2.786145 2.166536 3.512442 1.095079 7.886820 9.297256 3.251891 4.364269 9.059252 2.141281 2.649373 6.140023 4.567843 4.994446 6.715804 5.864884 7.083008 6.847219 7.347141 3.777878 2.575102 3.075263 2.504293 3.300063 0.000000 2.599766 5.187219 4.557266 7.473639 5.268434 7.177095 8.908754 4.313979 3.784478 5.093071 3.700493 6.593724 5.143050 4.352339 2.764126 2.153705 3.345452 1.096347 7.175212 8.296295 3.797893 4.887449 8.280113 2.127838 3.207135 5.072965 3.172789 3.457824 6.131608 4.942926 5.706034 5.219488 5.855221 3.782297 3.065233 2.521124 3.061313 2.769397 1.762290 0.000000 4.080457 4.443186 2.396932 3.915649 2.955975 2.162905 3.322586 2.936091 4.425149 4.236032 2.892766 2.873586 5.059212 4.586870 4.793643 6.207086 5.520143 6.976407 1.077045 3.246301 5.933383 5.317839 2.240646 8.378801 9.487415 2.485500 5.090658 4.759017 4.556649 5.056536 5.158718 6.111577 4.796143 4.511322 4.904743 6.352990 6.841806 6.102626 7.111092 6.587042 0.000000 6.780721 6.735225 5.954612 2.753228 3.933724 2.145924 2.139197 4.492132 5.106224 5.014003 5.734655 2.745162 4.385385 6.318253 8.039525 9.147042 7.434306 9.518569 3.249504 1.078535 8.433017 8.014327 3.205127 10.741951 11.927517 3.942710 5.906981 5.736479 4.928918 5.250681 4.015969 5.262431 3.755870 8.048109 8.303899 9.040424 10.056157 7.674174 9.822458 8.726972 4.223962 0.000000 4.321853 3.275614 4.554699 7.334188 5.521777 7.647459 9.714351 5.436808 5.691986 4.744442 4.526856 6.759670 6.996692 3.290456 4.062027 4.408050 2.259614 3.690628 7.630338 8.988517 1.078847 2.178819 8.958856 4.804506 5.020734 6.408754 4.934657 5.999772 5.330384 5.052884 7.023862 7.421440 7.793255 4.965777 3.200084 5.397161 4.736234 2.746754 2.750723 3.730134 6.810516 9.449062 0.000000 5.021258 2.078087 3.897213 6.389669 5.063768 6.704475 8.681679 5.452703 6.343559 4.487798 4.528372 5.939154 7.515719 3.199034 4.844809 5.867712 3.304078 5.762649 6.537556 8.056388 2.242864 1.078130 7.838343 7.116035 7.519659 6.242781 5.913347 6.859801 4.650313 5.287614 7.338643 8.255447 8.098996 5.331218 3.843577 6.810874 6.140574 4.335724 4.992618 5.742155 5.653734 8.615204 2.743647 0.000000 6.256098 7.169410 4.998451 5.425803 5.215136 3.246734 2.158303 5.060941 6.257027 6.640478 5.308544 4.623874 6.450589 7.250605 6.932391 8.202438 8.188307 9.186826 2.196597 3.174211 8.672485 8.067200 1.079220 10.458537 11.662259 4.147844 7.175769 6.378291 6.854390 7.303211 6.648278 7.420801 5.743839 6.377490 7.277752 8.070498 8.774429 8.654167 9.501783 8.809618 2.758533 4.192917 9.520783 8.335767 0.000000 4.528174 7.674730 6.659286 9.823171 7.612664 9.273239 10.727639 6.453199 5.743909 7.580484 5.827275 8.878778 6.923711 6.895847 4.259170 2.849605 5.849225 2.204063 9.141190 10.271695 6.108236 7.231501 10.072449 1.090089 2.091756 6.977695 5.315891 5.050982 8.638079 7.342242 7.687638 6.736004 7.493875 4.956797 4.803105 2.634062 3.199206 5.202550 3.092799 2.544229 8.579040 10.723012 5.752033 7.963001 10.453863 0.000000 6.415605 8.747228 8.298741 11.558410 9.373535 11.259607 12.881278 8.406158 7.764018 9.054071 7.640691 10.706979 8.963307 8.112369 5.864405 4.474521 6.853347 3.505656 11.135181 12.358143 6.764415 7.996050 12.170023 2.115045 1.085705 9.074578 7.122980 7.242998 10.028381 8.819017 9.584461 8.749093 9.663129 6.614855 6.045375 4.674585 4.379992 6.242955 3.732109 4.116229 10.464657 12.797837 6.060155 8.592482 12.556759 2.431978 0.000000 5.689160 7.334911 7.242919 10.621877 8.465373 10.463328 12.239553 7.682985 7.287258 8.013534 6.763526 9.819395 8.610642 6.879289 5.013008 3.904967 5.586736 2.784680 10.319380 11.670919 5.228226 6.430581 11.460179 2.115403 1.087398 8.461975 6.560105 6.963865 8.908137 7.921063 9.087420 8.582160 9.369464 5.855840 4.882563 4.521218 3.774824 5.170245 2.461132 3.523650 9.554647 12.147151 4.399541 6.938976 11.872486 3.072899 1.850930 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3766721 0.1321371 0.1204228 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= 2.75D-06 NBF= 688 NBsUse= 687 1.00D-06 EigRej= 7.39D-07 NBFU= 687 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 706 702 705 706 706 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1165.29021320899 -1165.29021321 1 1.160428631096e+03 -7.345264893991e+03 2.704854430752e+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. PT1925.400S Wed Jan 12 01:30:39 2022 GINC-CIBELES2-317 PAULAPLA 12-Jan-2022 0 Wavefunction pefurazoate CONF803 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1165.2902132 RMSD=5.208e-09 Dipole=-0.7549795,-3.2595173,2.2434067 Quadrupole=1.4674033,-7.4876567,6.0202534,-6.9127907,5.0211095,13.2537217 PG=C01 [X(C18H23N3O4)] 0 0.7172041657 -1.6997291291 0.4936675095 0 -2.5316508054 0.0338636936 -1.4280502035 0 0.3677880257 -0.7758349751 -1.5250938127 0 -0.4618663475 3.8786808977 -0.7725998823 0 -0.190400869 1.6810233675 -0.1942190999 0 1.5329966329 2.8913813277 -1.2871698307 0 3.4783856488 3.786213741 -1.8706847373 0 0.7344648958 0.6829719211 0.3757319426 0 0.6791324845 0.6411550603 1.9121518023 0 -1.6185421837 1.5932373099 0.2032695854 0 0.5560866959 -0.6689537854 -0.3312254416 0 0.2161964253 2.8613241137 -0.7271161379 0 0.978370351 2.0051573655 2.5350381638 0 -2.223437861 0.2741006387 -0.1128419791 0 0.6192835745 -3.0384701381 -0.081851266 0 0.6521159319 -4.0298673958 1.0630470654 0 -2.5463943563 -0.814427575 0.6384152827 0 -0.5613512991 -3.9108856682 2.0009544995 0 2.1616830946 1.9633029766 -2.1132339616 0 2.373227375 3.9756475163 -1.1940407252 0 -3.0772903783 -1.7949938153 -0.2640682938 0 -3.0391688096 -1.2314683669 -1.4997556583 0 3.3504329377 2.5359796081 -2.4571527918 0 -0.4934096203 -4.8765345421 3.147958522 0 -1.3914043524 -5.8260028432 3.4092070064 0 1.7481884274 0.983706221 0.1067649307 0 -0.2895279871 0.2656795664 2.2483220575 0 1.4233519641 -0.0867465712 2.2405019974 0 -2.1480834158 2.3795752454 -0.3308992931 0 -1.7238494667 1.7907950197 1.2714185603 0 0.2318371702 2.7551467791 2.2594210642 0 0.9854087042 1.9307014306 3.6256665951 0 1.9581172272 2.3766255273 2.217995933 0 1.4599650959 -3.1765024423 -0.7652388449 0 -0.3118334797 -3.098633978 -0.6488809747 0 1.5815323947 -3.8993152399 1.6280974371 0 0.6828543191 -5.0335105986 0.6255494342 0 -2.4076988859 -0.9110228488 1.7037263043 0 -1.4827698501 -4.0669816761 1.4301477666 0 -0.5968546414 -2.8887420362 2.3958453995 0 1.6929287033 1.0303703956 -2.3776822329 0 2.1115658152 4.843679871 -0.6098394899 0 -3.4343480845 -2.7841262299 -0.0231591054 0 -3.3253564433 -1.571676037 -2.4819567435 0 4.1176820999 2.1304581472 -3.0987104842 0 0.3747347959 -4.7753137866 3.79939809 0 -1.2821341731 -6.4958503401 4.2566258511 0 -2.2703131539 -5.9652315116 2.7842511919 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/CONF803/o #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=25/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum pefurazoate CONF803 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 2314.7475348490 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 -0.0584121235 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 4.153721 0.000000 2.247458 3.011939 0.000000 5.840574 4.415455 4.787389 0.000000 3.567411 3.117198 2.849378 2.288649 0.000000 4.991512 4.970575 3.855229 2.284518 2.372679 0.000000 6.581022 7.099056 5.532408 4.091446 4.549984 2.219404 0.000000 2.385680 3.787147 2.423986 3.600338 1.475238 2.877493 4.712282 0.000000 2.737387 4.672781 3.730878 4.357906 2.504838 4.003531 5.660129 1.537984 0.000000 4.047675 2.434465 3.541928 2.741071 1.485022 3.720052 5.923606 2.528828 3.017623 0.000000 1.330002 3.351283 1.213343 4.681028 2.469495 3.813682 5.546015 1.536005 2.600820 3.183112 0.000000 4.748108 4.004561 3.726751 1.223459 1.357354 1.431267 3.578414 2.496016 3.479827 2.416594 3.568630 0.000000 4.238111 5.649099 4.958972 4.065076 2.986626 3.962610 5.369603 2.543672 1.529063 3.514367 3.942672 3.457684 0.000000 3.593220 1.372036 3.132295 4.065884 2.473721 4.726521 6.923564 3.025734 3.558124 1.485243 2.943263 3.608722 4.501045 0.000000 1.460492 4.602160 2.695499 7.035126 4.789763 6.119706 7.612536 3.751237 4.185603 5.151880 2.383441 5.948648 5.693438 4.365221 0.000000 2.399578 5.732002 4.167498 8.194858 5.908031 7.362279 8.813950 4.763406 4.747648 6.124901 3.639912 7.133248 6.220508 5.308075 1.514839 0.000000 3.384640 2.233852 3.629700 5.325550 3.531467 5.838007 7.984952 3.615971 3.761004 2.616699 3.253729 4.796638 4.896040 1.361463 3.935310 4.555199 0.000000 2.965777 5.585804 4.808831 8.269211 6.018790 7.840210 9.516008 5.042223 4.718873 5.885974 4.147029 7.342328 6.136412 4.974412 2.548154 1.538288 3.922367 0.000000 4.722315 5.120507 3.326687 3.514112 3.048704 1.392465 2.261756 3.141839 4.488849 4.448959 3.561217 2.551996 4.796709 5.107275 5.614557 6.948787 6.119915 7.671216 0.000000 6.148225 6.296844 5.167975 2.867886 3.582895 1.374880 1.309621 3.998930 4.861813 4.854130 5.061499 2.472351 4.442352 5.999981 7.315130 8.493818 7.106715 9.000953 2.222431 0.000000 3.870585 2.235463 3.807550 6.268144 4.519038 6.653089 8.758309 4.591202 4.978099 3.718395 3.804459 5.722129 6.222904 2.243454 3.904369 4.545808 1.434516 3.992152 6.707537 7.992077 0.000000 4.278241 1.365204 3.437383 5.769304 4.278144 6.160177 8.233665 4.628482 5.382713 3.591300 3.822008 5.286334 6.549498 2.203562 4.319720 5.293825 2.233501 5.057057 6.134475 7.516751 1.358653 0.000000 5.795038 6.474453 4.553353 4.378834 4.288277 2.190490 1.386868 4.278103 5.460497 5.714659 4.753897 3.594762 5.552515 6.455999 6.646482 7.923577 7.455222 8.760071 1.363585 2.150122 8.054972 7.479123 0.000000 4.313112 7.014720 6.276529 9.592996 7.366378 9.171543 10.770568 6.332537 5.774684 7.196879 5.559667 8.682983 7.063957 6.336786 3.879206 2.525060 5.197429 1.500904 9.028457 10.267994 5.273923 6.431846 10.056727 0.000000 5.474736 7.683570 7.276419 10.608131 8.413236 10.324769 11.999451 7.489195 6.953591 8.085465 6.661735 9.755163 8.228431 7.092839 4.899050 3.592568 5.841847 2.517903 10.187987 11.464497 5.708257 6.922629 11.261525 1.332717 0.000000 2.900594 4.644877 2.768475 3.746799 2.082059 2.372464 3.841606 1.091064 2.125945 3.422823 2.084281 2.562773 2.744539 4.040493 4.181854 5.220323 4.686083 5.734018 2.461500 3.321819 5.580675 5.514227 3.398590 6.972520 8.193614 0.000000 2.820488 4.312374 3.969318 4.712690 2.824718 4.766089 6.599814 2.174693 1.091923 2.776856 2.871005 3.980749 2.171533 3.052077 4.144038 4.554481 2.975210 4.192705 5.283326 5.718740 4.281367 4.883653 6.367501 5.224297 6.298443 3.042058 0.000000 2.480280 5.395820 3.970991 5.325171 3.414246 4.617980 6.010394 2.131760 1.091566 4.028124 2.775769 4.353746 2.158894 4.355171 3.840901 4.186813 4.342245 4.315144 4.868558 5.403831 5.426487 5.934139 5.714919 5.238275 6.498291 2.409195 1.748778 0.000000 5.052772 2.617867 4.208601 2.299075 2.083069 3.837545 6.000560 3.418607 4.005812 1.088153 4.075054 2.445177 4.257758 2.118077 6.088970 7.131981 3.361529 6.893849 4.682316 4.871828 4.277256 3.898704 5.897381 8.215323 9.049446 4.161843 3.817744 5.044799 0.000000 4.329827 3.320615 4.333938 3.182747 2.124055 4.285407 6.396699 2.841274 2.739805 1.091357 3.717115 2.983949 2.990765 2.113321 5.535649 6.290369 2.804364 5.864536 5.155870 5.257196 4.128850 4.306222 6.340811 7.034818 7.918098 3.750048 2.310324 3.790668 1.758994 0.000000 4.816574 5.351606 5.177728 3.307069 2.711527 3.780196 5.353592 2.845141 2.188522 3.000283 4.305932 2.988465 1.093508 4.220379 6.260804 6.902490 4.805007 6.718031 4.844733 4.242826 6.166207 6.381535 5.658599 7.717386 8.808692 3.173523 2.543500 3.081627 3.537631 2.393916 0.000000 4.802226 6.442651 5.851250 5.023343 4.004547 5.035744 6.314090 3.490255 2.166303 4.313611 4.753895 4.517130 1.093190 5.197833 6.210668 6.496652 5.378944 6.257499 5.858299 5.416403 6.746582 7.243376 6.554418 6.982376 8.115575 3.723077 2.508952 2.486076 5.067018 3.591955 1.764712 0.000000 4.596721 6.240209 5.145666 4.129910 3.304357 3.568177 4.584263 2.785628 2.177430 4.179152 4.211861 3.455851 1.094718 5.228654 6.033658 6.639480 5.741822 6.776992 4.355666 3.790934 6.994168 7.198117 4.880671 7.712532 8.939876 2.538029 3.083654 2.520850 4.832987 3.846568 1.767777 1.768204 0.000000 2.077835 5.165149 2.744710 7.312257 5.161911 6.090727 7.333175 4.089463 4.727857 5.758961 2.700586 6.164719 6.162253 5.089179 1.092162 2.173357 4.858041 3.503836 5.359767 7.222961 4.769321 4.956297 6.250511 4.692430 5.707553 4.260375 4.898050 4.310732 6.639026 6.241690 6.770622 6.751947 6.323375 0.000000 2.078767 3.917555 2.573913 6.980024 4.802769 6.300087 7.953596 4.055258 4.639712 4.944422 2.599526 5.983815 6.152288 3.913682 1.091843 2.174188 3.444995 2.782740 5.821153 7.586317 3.081446 3.413012 6.959232 4.196414 5.007204 4.634673 4.439920 4.520052 5.786510 5.439472 6.559005 6.726723 6.584081 1.777322 0.000000 2.621483 6.459738 4.601295 8.392619 6.131946 7.390176 8.654876 4.825277 4.637983 6.514503 3.914808 7.288170 6.004094 5.909828 2.142639 1.095509 5.247455 2.175111 6.978856 8.402754 5.450971 6.184800 7.825043 2.751421 3.965202 5.117238 4.607898 3.864679 7.561228 6.590154 6.819246 6.191506 6.314842 2.503057 3.067663 0.000000 3.336566 6.342602 4.780412 9.093534 6.820525 8.196655 9.582991 5.722171 5.818693 7.027698 4.469994 8.023459 7.299063 6.096105 2.117698 1.095285 5.313085 2.167965 7.657889 9.345223 5.041637 5.729389 8.597454 2.787613 3.560806 6.132779 5.626752 5.256128 7.992674 7.265020 7.970956 7.588972 7.685851 2.446768 2.521373 1.760433 0.000000 3.442574 3.273561 4.259916 5.732340 3.903500 6.239617 8.335853 3.765313 3.461391 3.024146 3.603283 5.198502 4.545399 2.176784 4.108156 4.415895 1.078636 3.535042 6.611368 7.425218 2.258755 3.280813 7.896254 4.634177 5.300806 4.838562 2.483518 3.955314 3.877517 2.820347 4.551565 4.825187 5.489395 5.117325 3.835760 4.984935 5.263923 0.000000 3.364635 5.107483 4.794754 8.308303 6.111329 8.055897 9.858054 5.346960 5.203143 5.793250 4.336585 7.452630 6.644461 4.666305 2.786145 2.166536 3.512442 1.095079 7.886820 9.297256 3.251891 4.364269 9.059252 2.141281 2.649373 6.140023 4.567843 4.994446 6.715804 5.864884 7.083008 6.847219 7.347141 3.777878 2.575102 3.075263 2.504293 3.300063 0.000000 2.599766 5.187219 4.557266 7.473639 5.268434 7.177095 8.908754 4.313979 3.784478 5.093071 3.700493 6.593724 5.143050 4.352339 2.764126 2.153705 3.345452 1.096347 7.175212 8.296295 3.797893 4.887449 8.280113 2.127838 3.207135 5.072965 3.172789 3.457824 6.131608 4.942926 5.706034 5.219488 5.855221 3.782297 3.065233 2.521124 3.061313 2.769397 1.762290 0.000000 4.080457 4.443186 2.396932 3.915649 2.955975 2.162905 3.322586 2.936091 4.425149 4.236032 2.892766 2.873586 5.059212 4.586870 4.793643 6.207086 5.520143 6.976407 1.077045 3.246301 5.933383 5.317839 2.240646 8.378801 9.487415 2.485500 5.090658 4.759017 4.556649 5.056536 5.158718 6.111577 4.796143 4.511322 4.904743 6.352990 6.841806 6.102626 7.111092 6.587042 0.000000 6.780721 6.735225 5.954612 2.753228 3.933724 2.145924 2.139197 4.492132 5.106224 5.014003 5.734655 2.745162 4.385385 6.318253 8.039525 9.147042 7.434306 9.518569 3.249504 1.078535 8.433017 8.014327 3.205127 10.741951 11.927517 3.942710 5.906981 5.736479 4.928918 5.250681 4.015969 5.262431 3.755870 8.048109 8.303899 9.040424 10.056157 7.674174 9.822458 8.726972 4.223962 0.000000 4.321853 3.275614 4.554699 7.334188 5.521777 7.647459 9.714351 5.436808 5.691986 4.744442 4.526856 6.759670 6.996692 3.290456 4.062027 4.408050 2.259614 3.690628 7.630338 8.988517 1.078847 2.178819 8.958856 4.804506 5.020734 6.408754 4.934657 5.999772 5.330384 5.052884 7.023862 7.421440 7.793255 4.965777 3.200084 5.397161 4.736234 2.746754 2.750723 3.730134 6.810516 9.449062 0.000000 5.021258 2.078087 3.897213 6.389669 5.063768 6.704475 8.681679 5.452703 6.343559 4.487798 4.528372 5.939154 7.515719 3.199034 4.844809 5.867712 3.304078 5.762649 6.537556 8.056388 2.242864 1.078130 7.838343 7.116035 7.519659 6.242781 5.913347 6.859801 4.650313 5.287614 7.338643 8.255447 8.098996 5.331218 3.843577 6.810874 6.140574 4.335724 4.992618 5.742155 5.653734 8.615204 2.743647 0.000000 6.256098 7.169410 4.998451 5.425803 5.215136 3.246734 2.158303 5.060941 6.257027 6.640478 5.308544 4.623874 6.450589 7.250605 6.932391 8.202438 8.188307 9.186826 2.196597 3.174211 8.672485 8.067200 1.079220 10.458537 11.662259 4.147844 7.175769 6.378291 6.854390 7.303211 6.648278 7.420801 5.743839 6.377490 7.277752 8.070498 8.774429 8.654167 9.501783 8.809618 2.758533 4.192917 9.520783 8.335767 0.000000 4.528174 7.674730 6.659286 9.823171 7.612664 9.273239 10.727639 6.453199 5.743909 7.580484 5.827275 8.878778 6.923711 6.895847 4.259170 2.849605 5.849225 2.204063 9.141190 10.271695 6.108236 7.231501 10.072449 1.090089 2.091756 6.977695 5.315891 5.050982 8.638079 7.342242 7.687638 6.736004 7.493875 4.956797 4.803105 2.634062 3.199206 5.202550 3.092799 2.544229 8.579040 10.723012 5.752033 7.963001 10.453863 0.000000 6.415605 8.747228 8.298741 11.558410 9.373535 11.259607 12.881278 8.406158 7.764018 9.054071 7.640691 10.706979 8.963307 8.112369 5.864405 4.474521 6.853347 3.505656 11.135181 12.358143 6.764415 7.996050 12.170023 2.115045 1.085705 9.074578 7.122980 7.242998 10.028381 8.819017 9.584461 8.749093 9.663129 6.614855 6.045375 4.674585 4.379992 6.242955 3.732109 4.116229 10.464657 12.797837 6.060155 8.592482 12.556759 2.431978 0.000000 5.689160 7.334911 7.242919 10.621877 8.465373 10.463328 12.239553 7.682985 7.287258 8.013534 6.763526 9.819395 8.610642 6.879289 5.013008 3.904967 5.586736 2.784680 10.319380 11.670919 5.228226 6.430581 11.460179 2.115403 1.087398 8.461975 6.560105 6.963865 8.908137 7.921063 9.087420 8.582160 9.369464 5.855840 4.882563 4.521218 3.774824 5.170245 2.461132 3.523650 9.554647 12.147151 4.399541 6.938976 11.872486 3.072899 1.850930 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3766721 0.1321371 0.1204228 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= 2.75D-06 NBF= 688 NBsUse= 687 1.00D-06 EigRej= 7.39D-07 NBFU= 687 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 706 702 705 706 706 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1165.29021320899 -1165.29021321 1 1.160428631096e+03 -7.345264893991e+03 2.704854430752e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4954521600 LenX= 4953476932 LenY= 4952967850 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 5.0101 247.47 0.0590 0.000 92 93 0.69648 -1165.10609694 2 Singlet-A 5.1610 240.23 0.1096 0.000 91 93 0.66992 92 94 0.13575 3 Singlet-A 5.2257 237.26 0.0553 0.000 91 93 -0.13747 92 94 0.66073 92 95 -0.17856 4 Singlet-A 5.5426 223.69 0.0056 0.000 91 94 0.68274 91 95 -0.12299 5 Singlet-A 5.7145 216.97 0.0179 0.000 85 94 0.27375 85 95 -0.13569 86 94 0.14150 87 94 0.10322 88 94 0.12552 89 93 -0.35667 89 94 0.37809 89 95 -0.12440 6 Singlet-A 5.7801 214.50 0.1081 0.000 84 93 0.22346 85 93 -0.10228 85 94 0.11380 87 93 0.25885 87 94 0.12238 88 93 -0.10192 89 93 0.41504 89 94 0.23279 92 95 0.20376 7 Singlet-A 5.8271 212.77 0.1037 0.000 84 93 0.15263 87 93 0.48191 89 93 -0.18654 92 95 -0.34977 8 Singlet-A 5.8691 211.25 0.0243 0.000 86 93 0.10892 87 93 -0.18092 89 93 0.20973 92 95 -0.19222 92 96 -0.28604 92 97 0.46291 92 98 0.10830 92 100 0.17936 9 Singlet-A 5.9306 209.06 0.0070 0.000 90 93 0.68506 90 94 -0.16333 10 Singlet-A 5.9459 208.52 0.0838 0.000 86 93 -0.22468 87 93 0.13168 89 93 -0.17601 89 94 -0.11092 92 94 0.16267 92 95 0.45244 92 96 -0.13263 92 97 0.31625 PT63770.600S Wed Jan 12 02:11:26 2022 GINC-CIBELES2-317 PAULAPLA 12-Jan-2022 0 Electronic spectrum pefurazoate CONF803 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1165.2902132 RMSD=5.241e-09 PG=C01 [X(C18H23N3O4)] 0 0.7172041657 -1.6997291291 0.4936675095 0 -2.5316508054 0.0338636936 -1.4280502035 0 0.3677880257 -0.7758349751 -1.5250938127 0 -0.4618663475 3.8786808977 -0.7725998823 0 -0.190400869 1.6810233675 -0.1942190999 0 1.5329966329 2.8913813277 -1.2871698307 0 3.4783856488 3.786213741 -1.8706847373 0 0.7344648958 0.6829719211 0.3757319426 0 0.6791324845 0.6411550603 1.9121518023 0 -1.6185421837 1.5932373099 0.2032695854 0 0.5560866959 -0.6689537854 -0.3312254416 0 0.2161964253 2.8613241137 -0.7271161379 0 0.978370351 2.0051573655 2.5350381638 0 -2.223437861 0.2741006387 -0.1128419791 0 0.6192835745 -3.0384701381 -0.081851266 0 0.6521159319 -4.0298673958 1.0630470654 0 -2.5463943563 -0.814427575 0.6384152827 0 -0.5613512991 -3.9108856682 2.0009544995 0 2.1616830946 1.9633029766 -2.1132339616 0 2.373227375 3.9756475163 -1.1940407252 0 -3.0772903783 -1.7949938153 -0.2640682938 0 -3.0391688096 -1.2314683669 -1.4997556583 0 3.3504329377 2.5359796081 -2.4571527918 0 -0.4934096203 -4.8765345421 3.147958522 0 -1.3914043524 -5.8260028432 3.4092070064 0 1.7481884274 0.983706221 0.1067649307 0 -0.2895279871 0.2656795664 2.2483220575 0 1.4233519641 -0.0867465712 2.2405019974 0 -2.1480834158 2.3795752454 -0.3308992931 0 -1.7238494667 1.7907950197 1.2714185603 0 0.2318371702 2.7551467791 2.2594210642 0 0.9854087042 1.9307014306 3.6256665951 0 1.9581172272 2.3766255273 2.217995933 0 1.4599650959 -3.1765024423 -0.7652388449 0 -0.3118334797 -3.098633978 -0.6488809747 0 1.5815323947 -3.8993152399 1.6280974371 0 0.6828543191 -5.0335105986 0.6255494342 0 -2.4076988859 -0.9110228488 1.7037263043 0 -1.4827698501 -4.0669816761 1.4301477666 0 -0.5968546414 -2.8887420362 2.3958453995 0 1.6929287033 1.0303703956 -2.3776822329 0 2.1115658152 4.843679871 -0.6098394899 0 -3.4343480845 -2.7841262299 -0.0231591054 0 -3.3253564433 -1.571676037 -2.4819567435 0 4.1176820999 2.1304581472 -3.0987104842 0 0.3747347959 -4.7753137866 3.79939809 0 -1.2821341731 -6.4958503401 4.2566258511 0 -2.2703131539 -5.9652315116 2.7842511919 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/CONF803/o #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-O 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point pefurazoate CONF803 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 2314.7475348490 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 -0.0584121235 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 4.153721 0.000000 2.247458 3.011939 0.000000 5.840574 4.415455 4.787389 0.000000 3.567411 3.117198 2.849378 2.288649 0.000000 4.991512 4.970575 3.855229 2.284518 2.372679 0.000000 6.581022 7.099056 5.532408 4.091446 4.549984 2.219404 0.000000 2.385680 3.787147 2.423986 3.600338 1.475238 2.877493 4.712282 0.000000 2.737387 4.672781 3.730878 4.357906 2.504838 4.003531 5.660129 1.537984 0.000000 4.047675 2.434465 3.541928 2.741071 1.485022 3.720052 5.923606 2.528828 3.017623 0.000000 1.330002 3.351283 1.213343 4.681028 2.469495 3.813682 5.546015 1.536005 2.600820 3.183112 0.000000 4.748108 4.004561 3.726751 1.223459 1.357354 1.431267 3.578414 2.496016 3.479827 2.416594 3.568630 0.000000 4.238111 5.649099 4.958972 4.065076 2.986626 3.962610 5.369603 2.543672 1.529063 3.514367 3.942672 3.457684 0.000000 3.593220 1.372036 3.132295 4.065884 2.473721 4.726521 6.923564 3.025734 3.558124 1.485243 2.943263 3.608722 4.501045 0.000000 1.460492 4.602160 2.695499 7.035126 4.789763 6.119706 7.612536 3.751237 4.185603 5.151880 2.383441 5.948648 5.693438 4.365221 0.000000 2.399578 5.732002 4.167498 8.194858 5.908031 7.362279 8.813950 4.763406 4.747648 6.124901 3.639912 7.133248 6.220508 5.308075 1.514839 0.000000 3.384640 2.233852 3.629700 5.325550 3.531467 5.838007 7.984952 3.615971 3.761004 2.616699 3.253729 4.796638 4.896040 1.361463 3.935310 4.555199 0.000000 2.965777 5.585804 4.808831 8.269211 6.018790 7.840210 9.516008 5.042223 4.718873 5.885974 4.147029 7.342328 6.136412 4.974412 2.548154 1.538288 3.922367 0.000000 4.722315 5.120507 3.326687 3.514112 3.048704 1.392465 2.261756 3.141839 4.488849 4.448959 3.561217 2.551996 4.796709 5.107275 5.614557 6.948787 6.119915 7.671216 0.000000 6.148225 6.296844 5.167975 2.867886 3.582895 1.374880 1.309621 3.998930 4.861813 4.854130 5.061499 2.472351 4.442352 5.999981 7.315130 8.493818 7.106715 9.000953 2.222431 0.000000 3.870585 2.235463 3.807550 6.268144 4.519038 6.653089 8.758309 4.591202 4.978099 3.718395 3.804459 5.722129 6.222904 2.243454 3.904369 4.545808 1.434516 3.992152 6.707537 7.992077 0.000000 4.278241 1.365204 3.437383 5.769304 4.278144 6.160177 8.233665 4.628482 5.382713 3.591300 3.822008 5.286334 6.549498 2.203562 4.319720 5.293825 2.233501 5.057057 6.134475 7.516751 1.358653 0.000000 5.795038 6.474453 4.553353 4.378834 4.288277 2.190490 1.386868 4.278103 5.460497 5.714659 4.753897 3.594762 5.552515 6.455999 6.646482 7.923577 7.455222 8.760071 1.363585 2.150122 8.054972 7.479123 0.000000 4.313112 7.014720 6.276529 9.592996 7.366378 9.171543 10.770568 6.332537 5.774684 7.196879 5.559667 8.682983 7.063957 6.336786 3.879206 2.525060 5.197429 1.500904 9.028457 10.267994 5.273923 6.431846 10.056727 0.000000 5.474736 7.683570 7.276419 10.608131 8.413236 10.324769 11.999451 7.489195 6.953591 8.085465 6.661735 9.755163 8.228431 7.092839 4.899050 3.592568 5.841847 2.517903 10.187987 11.464497 5.708257 6.922629 11.261525 1.332717 0.000000 2.900594 4.644877 2.768475 3.746799 2.082059 2.372464 3.841606 1.091064 2.125945 3.422823 2.084281 2.562773 2.744539 4.040493 4.181854 5.220323 4.686083 5.734018 2.461500 3.321819 5.580675 5.514227 3.398590 6.972520 8.193614 0.000000 2.820488 4.312374 3.969318 4.712690 2.824718 4.766089 6.599814 2.174693 1.091923 2.776856 2.871005 3.980749 2.171533 3.052077 4.144038 4.554481 2.975210 4.192705 5.283326 5.718740 4.281367 4.883653 6.367501 5.224297 6.298443 3.042058 0.000000 2.480280 5.395820 3.970991 5.325171 3.414246 4.617980 6.010394 2.131760 1.091566 4.028124 2.775769 4.353746 2.158894 4.355171 3.840901 4.186813 4.342245 4.315144 4.868558 5.403831 5.426487 5.934139 5.714919 5.238275 6.498291 2.409195 1.748778 0.000000 5.052772 2.617867 4.208601 2.299075 2.083069 3.837545 6.000560 3.418607 4.005812 1.088153 4.075054 2.445177 4.257758 2.118077 6.088970 7.131981 3.361529 6.893849 4.682316 4.871828 4.277256 3.898704 5.897381 8.215323 9.049446 4.161843 3.817744 5.044799 0.000000 4.329827 3.320615 4.333938 3.182747 2.124055 4.285407 6.396699 2.841274 2.739805 1.091357 3.717115 2.983949 2.990765 2.113321 5.535649 6.290369 2.804364 5.864536 5.155870 5.257196 4.128850 4.306222 6.340811 7.034818 7.918098 3.750048 2.310324 3.790668 1.758994 0.000000 4.816574 5.351606 5.177728 3.307069 2.711527 3.780196 5.353592 2.845141 2.188522 3.000283 4.305932 2.988465 1.093508 4.220379 6.260804 6.902490 4.805007 6.718031 4.844733 4.242826 6.166207 6.381535 5.658599 7.717386 8.808692 3.173523 2.543500 3.081627 3.537631 2.393916 0.000000 4.802226 6.442651 5.851250 5.023343 4.004547 5.035744 6.314090 3.490255 2.166303 4.313611 4.753895 4.517130 1.093190 5.197833 6.210668 6.496652 5.378944 6.257499 5.858299 5.416403 6.746582 7.243376 6.554418 6.982376 8.115575 3.723077 2.508952 2.486076 5.067018 3.591955 1.764712 0.000000 4.596721 6.240209 5.145666 4.129910 3.304357 3.568177 4.584263 2.785628 2.177430 4.179152 4.211861 3.455851 1.094718 5.228654 6.033658 6.639480 5.741822 6.776992 4.355666 3.790934 6.994168 7.198117 4.880671 7.712532 8.939876 2.538029 3.083654 2.520850 4.832987 3.846568 1.767777 1.768204 0.000000 2.077835 5.165149 2.744710 7.312257 5.161911 6.090727 7.333175 4.089463 4.727857 5.758961 2.700586 6.164719 6.162253 5.089179 1.092162 2.173357 4.858041 3.503836 5.359767 7.222961 4.769321 4.956297 6.250511 4.692430 5.707553 4.260375 4.898050 4.310732 6.639026 6.241690 6.770622 6.751947 6.323375 0.000000 2.078767 3.917555 2.573913 6.980024 4.802769 6.300087 7.953596 4.055258 4.639712 4.944422 2.599526 5.983815 6.152288 3.913682 1.091843 2.174188 3.444995 2.782740 5.821153 7.586317 3.081446 3.413012 6.959232 4.196414 5.007204 4.634673 4.439920 4.520052 5.786510 5.439472 6.559005 6.726723 6.584081 1.777322 0.000000 2.621483 6.459738 4.601295 8.392619 6.131946 7.390176 8.654876 4.825277 4.637983 6.514503 3.914808 7.288170 6.004094 5.909828 2.142639 1.095509 5.247455 2.175111 6.978856 8.402754 5.450971 6.184800 7.825043 2.751421 3.965202 5.117238 4.607898 3.864679 7.561228 6.590154 6.819246 6.191506 6.314842 2.503057 3.067663 0.000000 3.336566 6.342602 4.780412 9.093534 6.820525 8.196655 9.582991 5.722171 5.818693 7.027698 4.469994 8.023459 7.299063 6.096105 2.117698 1.095285 5.313085 2.167965 7.657889 9.345223 5.041637 5.729389 8.597454 2.787613 3.560806 6.132779 5.626752 5.256128 7.992674 7.265020 7.970956 7.588972 7.685851 2.446768 2.521373 1.760433 0.000000 3.442574 3.273561 4.259916 5.732340 3.903500 6.239617 8.335853 3.765313 3.461391 3.024146 3.603283 5.198502 4.545399 2.176784 4.108156 4.415895 1.078636 3.535042 6.611368 7.425218 2.258755 3.280813 7.896254 4.634177 5.300806 4.838562 2.483518 3.955314 3.877517 2.820347 4.551565 4.825187 5.489395 5.117325 3.835760 4.984935 5.263923 0.000000 3.364635 5.107483 4.794754 8.308303 6.111329 8.055897 9.858054 5.346960 5.203143 5.793250 4.336585 7.452630 6.644461 4.666305 2.786145 2.166536 3.512442 1.095079 7.886820 9.297256 3.251891 4.364269 9.059252 2.141281 2.649373 6.140023 4.567843 4.994446 6.715804 5.864884 7.083008 6.847219 7.347141 3.777878 2.575102 3.075263 2.504293 3.300063 0.000000 2.599766 5.187219 4.557266 7.473639 5.268434 7.177095 8.908754 4.313979 3.784478 5.093071 3.700493 6.593724 5.143050 4.352339 2.764126 2.153705 3.345452 1.096347 7.175212 8.296295 3.797893 4.887449 8.280113 2.127838 3.207135 5.072965 3.172789 3.457824 6.131608 4.942926 5.706034 5.219488 5.855221 3.782297 3.065233 2.521124 3.061313 2.769397 1.762290 0.000000 4.080457 4.443186 2.396932 3.915649 2.955975 2.162905 3.322586 2.936091 4.425149 4.236032 2.892766 2.873586 5.059212 4.586870 4.793643 6.207086 5.520143 6.976407 1.077045 3.246301 5.933383 5.317839 2.240646 8.378801 9.487415 2.485500 5.090658 4.759017 4.556649 5.056536 5.158718 6.111577 4.796143 4.511322 4.904743 6.352990 6.841806 6.102626 7.111092 6.587042 0.000000 6.780721 6.735225 5.954612 2.753228 3.933724 2.145924 2.139197 4.492132 5.106224 5.014003 5.734655 2.745162 4.385385 6.318253 8.039525 9.147042 7.434306 9.518569 3.249504 1.078535 8.433017 8.014327 3.205127 10.741951 11.927517 3.942710 5.906981 5.736479 4.928918 5.250681 4.015969 5.262431 3.755870 8.048109 8.303899 9.040424 10.056157 7.674174 9.822458 8.726972 4.223962 0.000000 4.321853 3.275614 4.554699 7.334188 5.521777 7.647459 9.714351 5.436808 5.691986 4.744442 4.526856 6.759670 6.996692 3.290456 4.062027 4.408050 2.259614 3.690628 7.630338 8.988517 1.078847 2.178819 8.958856 4.804506 5.020734 6.408754 4.934657 5.999772 5.330384 5.052884 7.023862 7.421440 7.793255 4.965777 3.200084 5.397161 4.736234 2.746754 2.750723 3.730134 6.810516 9.449062 0.000000 5.021258 2.078087 3.897213 6.389669 5.063768 6.704475 8.681679 5.452703 6.343559 4.487798 4.528372 5.939154 7.515719 3.199034 4.844809 5.867712 3.304078 5.762649 6.537556 8.056388 2.242864 1.078130 7.838343 7.116035 7.519659 6.242781 5.913347 6.859801 4.650313 5.287614 7.338643 8.255447 8.098996 5.331218 3.843577 6.810874 6.140574 4.335724 4.992618 5.742155 5.653734 8.615204 2.743647 0.000000 6.256098 7.169410 4.998451 5.425803 5.215136 3.246734 2.158303 5.060941 6.257027 6.640478 5.308544 4.623874 6.450589 7.250605 6.932391 8.202438 8.188307 9.186826 2.196597 3.174211 8.672485 8.067200 1.079220 10.458537 11.662259 4.147844 7.175769 6.378291 6.854390 7.303211 6.648278 7.420801 5.743839 6.377490 7.277752 8.070498 8.774429 8.654167 9.501783 8.809618 2.758533 4.192917 9.520783 8.335767 0.000000 4.528174 7.674730 6.659286 9.823171 7.612664 9.273239 10.727639 6.453199 5.743909 7.580484 5.827275 8.878778 6.923711 6.895847 4.259170 2.849605 5.849225 2.204063 9.141190 10.271695 6.108236 7.231501 10.072449 1.090089 2.091756 6.977695 5.315891 5.050982 8.638079 7.342242 7.687638 6.736004 7.493875 4.956797 4.803105 2.634062 3.199206 5.202550 3.092799 2.544229 8.579040 10.723012 5.752033 7.963001 10.453863 0.000000 6.415605 8.747228 8.298741 11.558410 9.373535 11.259607 12.881278 8.406158 7.764018 9.054071 7.640691 10.706979 8.963307 8.112369 5.864405 4.474521 6.853347 3.505656 11.135181 12.358143 6.764415 7.996050 12.170023 2.115045 1.085705 9.074578 7.122980 7.242998 10.028381 8.819017 9.584461 8.749093 9.663129 6.614855 6.045375 4.674585 4.379992 6.242955 3.732109 4.116229 10.464657 12.797837 6.060155 8.592482 12.556759 2.431978 0.000000 5.689160 7.334911 7.242919 10.621877 8.465373 10.463328 12.239553 7.682985 7.287258 8.013534 6.763526 9.819395 8.610642 6.879289 5.013008 3.904967 5.586736 2.784680 10.319380 11.670919 5.228226 6.430581 11.460179 2.115403 1.087398 8.461975 6.560105 6.963865 8.908137 7.921063 9.087420 8.582160 9.369464 5.855840 4.882563 4.521218 3.774824 5.170245 2.461132 3.523650 9.554647 12.147151 4.399541 6.938976 11.872486 3.072899 1.850930 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3766721 0.1321371 0.1204228 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= 1.70D-06 NBF= 1182 NBsUse= 1181 1.00D-06 EigRej= 4.07D-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= 1302 1297 1299 1299 1302 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1165.29653336223 -1165.36924689987 -0.072713537634 -1165.36926966381 -0.000022763938 -1165.36956542374 -0.000295759933 -1165.36960940621 -0.000043982468 -1165.36961485677 -0.000005450566 -1165.36961519198 -0.000000335206 -1165.36961522742 -0.000000035447 -1165.36961522977 -0.000000002345 -1165.36961523048 -0.000000000713 -1165.36961523051 -0.000000000023 -1165.36961523 11 1.160079138609e+03 -7.345369050529e+03 2.705228677757e+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. PT54726.400S Wed Jan 12 02:46:21 2022 GINC-CIBELES2-317 PAULAPLA 12-Jan-2022 0 Single Point pefurazoate CONF803 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1165.3696152 RMSD=3.409e-09 Dipole=-0.7393282,-3.1907269,2.2181511 Quadrupole=1.5528869,-7.4919762,5.9390893,-6.8442379,5.0942233,12.9577429 PG=C01 [X(C18H23N3O4)] 0 0.7172041657 -1.6997291291 0.4936675095 0 -2.5316508054 0.0338636936 -1.4280502035 0 0.3677880257 -0.7758349751 -1.5250938127 0 -0.4618663475 3.8786808977 -0.7725998823 0 -0.190400869 1.6810233675 -0.1942190999 0 1.5329966329 2.8913813277 -1.2871698307 0 3.4783856488 3.786213741 -1.8706847373 0 0.7344648958 0.6829719211 0.3757319426 0 0.6791324845 0.6411550603 1.9121518023 0 -1.6185421837 1.5932373099 0.2032695854 0 0.5560866959 -0.6689537854 -0.3312254416 0 0.2161964253 2.8613241137 -0.7271161379 0 0.978370351 2.0051573655 2.5350381638 0 -2.223437861 0.2741006387 -0.1128419791 0 0.6192835745 -3.0384701381 -0.081851266 0 0.6521159319 -4.0298673958 1.0630470654 0 -2.5463943563 -0.814427575 0.6384152827 0 -0.5613512991 -3.9108856682 2.0009544995 0 2.1616830946 1.9633029766 -2.1132339616 0 2.373227375 3.9756475163 -1.1940407252 0 -3.0772903783 -1.7949938153 -0.2640682938 0 -3.0391688096 -1.2314683669 -1.4997556583 0 3.3504329377 2.5359796081 -2.4571527918 0 -0.4934096203 -4.8765345421 3.147958522 0 -1.3914043524 -5.8260028432 3.4092070064 0 1.7481884274 0.983706221 0.1067649307 0 -0.2895279871 0.2656795664 2.2483220575 0 1.4233519641 -0.0867465712 2.2405019974 0 -2.1480834158 2.3795752454 -0.3308992931 0 -1.7238494667 1.7907950197 1.2714185603 0 0.2318371702 2.7551467791 2.2594210642 0 0.9854087042 1.9307014306 3.6256665951 0 1.9581172272 2.3766255273 2.217995933 0 1.4599650959 -3.1765024423 -0.7652388449 0 -0.3118334797 -3.098633978 -0.6488809747 0 1.5815323947 -3.8993152399 1.6280974371 0 0.6828543191 -5.0335105986 0.6255494342 0 -2.4076988859 -0.9110228488 1.7037263043 0 -1.4827698501 -4.0669816761 1.4301477666 0 -0.5968546414 -2.8887420362 2.3958453995 0 1.6929287033 1.0303703956 -2.3776822329 0 2.1115658152 4.843679871 -0.6098394899 0 -3.4343480845 -2.7841262299 -0.0231591054 0 -3.3253564433 -1.571676037 -2.4819567435 0 4.1176820999 2.1304581472 -3.0987104842 0 0.3747347959 -4.7753137866 3.79939809 0 -1.2821341731 -6.4958503401 4.2566258511 0 -2.2703131539 -5.9652315116 2.7842511919