Gaussian 16 GINC-BELVIS5 PAULAPLA Optimization pefurazoate CONF50 octanol EM64L-G16RevC.01 12-Jan-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 48 48 92 92 688 (5D, 7F) 6-311+G(d,p) 138 138 C1[X(C18H23N3O4)] C1[X(C18H23N3O4)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 322.2102999999998 0 1 AuxInfo=1/0/N:25,13,24,9,18,16,21,17,23,19,15,22,10,20,14,8,11,12,7,6,5,3,4,2,1/CRV:1.3,3.3,7.3,8.3,9.3,10.3,12.3,14.3,15.3,17.3,18.3,19.2,22.1,23.1/rA:48OOO1O1NNN2CCCC3C3CC3CCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s8;s5;s1s3s8;s4s5s6;s9;s2s10;s1;s15;s14;s16;s6;s6s7;s17;s2s21;s7s19;s18;s24;s8;s9;s9;s10;s10;s13;s13;s13;s15;s15;s16;s16;s17;s18;s18;s19;s20;s21;s22;s23;s24;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-3048817/Gau-18763.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-3048817/" chk=/home/paulapla/almacen/ADAMA/censo_results/pefurazoate/octanol/CONF50/opt-b #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=25,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=25,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=25/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization pefurazoate CONF50 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 1.3211 1.4367 1.3539 1.3459 1.2031 1.2103 1.4653 1.4638 1.3551 1.4148 1.379 1.3625 1.2976 1.3715 1.5242 1.5321 1.0913 1.5224 1.0925 1.0906 1.4891 1.0875 1.09 1.0899 1.0893 1.0917 1.3566 1.5109 1.0927 1.0918 1.5289 1.0927 1.0942 1.426 1.0779 1.4949 1.0942 1.0936 1.3576 1.0771 1.0787 1.3535 1.0781 1.0784 1.0787 1.3275 1.0879 1.0828 1.0844 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 48 118.208 107.7945 116.692 121.6832 116.4977 128.9693 124.0474 106.8185 105.7528 113.1663 109.9468 108.1678 113.1948 107.0264 104.8321 112.029 107.8952 111.3701 108.7396 109.7845 106.8337 114.0522 108.0429 108.2111 110.2832 109.8373 106.0826 124.3785 110.4112 125.1392 125.2319 118.9673 115.7589 110.344 112.3663 111.2672 107.3655 107.4273 107.8573 117.2956 109.5632 133.1014 108.1721 109.6007 109.2551 111.2669 110.4729 108.0544 114.0391 107.1182 109.3367 109.1624 110.7293 106.0909 106.4119 126.1534 127.4345 112.0537 109.7889 109.5142 108.9264 109.9603 106.4377 105.1734 122.9667 131.784 111.6631 122.1838 126.1448 105.9564 127.5535 126.4901 110.2691 116.6757 133.052 110.5817 121.9151 127.4994 125.1176 116.1054 118.7762 121.578 121.8101 116.6116 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 15 15 11 11 11 22 22 14 14 10 10 10 12 12 12 8 8 8 12 12 12 8 8 10 10 19 19 20 20 12 12 20 20 12 12 19 19 23 23 20 20 5 5 5 11 11 11 26 26 26 5 5 9 9 26 26 8 8 8 27 27 27 28 28 28 5 5 29 29 30 30 2 2 10 10 1 1 1 34 34 34 35 35 35 15 15 15 36 36 36 37 37 37 14 14 38 38 16 16 39 39 40 40 6 6 41 41 17 17 43 43 18 18 46 46 1 1 1 1 1 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 19 19 19 19 21 21 21 21 24 24 24 24 11 11 15 15 15 14 14 22 22 8 8 8 8 8 8 10 10 10 10 10 10 12 12 12 12 12 12 12 12 19 19 19 19 20 20 20 20 20 20 23 23 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 17 17 17 17 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 21 21 21 21 24 24 24 24 24 24 23 23 23 23 22 22 22 22 25 25 25 25 3 8 16 34 35 10 17 21 44 9 11 26 9 11 26 14 29 30 14 29 30 4 6 4 6 4 5 4 5 23 41 23 41 7 42 7 42 6 42 19 45 13 27 28 13 27 28 13 27 28 1 3 1 3 1 3 31 32 33 31 32 33 31 32 33 2 17 2 17 2 17 21 38 21 38 18 36 37 18 36 37 18 36 37 24 39 40 24 39 40 24 39 40 22 43 22 43 25 46 25 46 25 46 7 45 7 45 2 44 2 44 47 48 47 48 0.9787 178.046 -179.1125 59.4128 -58.8078 -177.2767 0.7301 -0.5979 179.963 -52.5733 75.0912 -170.9733 153.6404 -78.6951 35.2404 -62.282 174.7178 60.2689 92.8828 -30.1174 -144.5663 145.3482 -37.0427 -8.4859 169.1232 136.7465 -41.0214 -37.956 144.2761 -175.923 1.2483 -0.5069 176.6644 176.7042 -4.2834 1.0048 -179.9827 -1.0493 179.9857 0.7104 -178.6229 -159.8075 -40.1484 76.7965 74.2444 -166.0965 -49.1516 -40.7471 78.912 -164.1431 55.9519 -127.008 -176.3995 0.6406 -60.1034 116.9368 178.8228 -61.3894 59.6739 59.6596 179.4474 -59.4893 -56.8933 62.8945 -176.0422 105.983 -71.4444 -132.2443 50.3283 -15.6741 166.8985 -0.5744 179.592 176.9995 -2.8341 -68.7224 170.3831 55.837 51.7174 -69.1771 176.2768 171.7373 50.8428 -63.7033 176.113 54.936 -61.588 -64.1377 174.6853 58.1612 52.3012 -68.8758 174.6001 0.2047 -179.8445 -179.9646 -0.0137 118.7347 -60.9292 -119.5923 60.7438 -3.3098 177.0263 -0.1101 179.1765 -176.927 2.3596 0.2405 179.5546 -179.711 -0.3969 179.9799 0.1738 -0.3646 179.8294 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2401.8976939591 48 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 688 RedAO= T EigKep= 1.63D-06 NBF= 688 NBsUse= 688 1.00D-06 EigRej= -1.00D+00 NBFU= 688 Berny optimization. local minimum Step number 51 out of a maximum of 258 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00177 0.00260 0.00441 0.00484 0.00530 0.00687 0.00813 0.00891 0.00923 0.01022 0.01669 0.01768 0.01813 0.01934 0.02005 0.02082 0.02283 0.02410 0.02442 0.02462 0.02503 0.02636 0.02765 0.02823 0.03022 0.03061 0.03120 0.03513 0.03826 0.03850 0.04175 0.04377 0.04690 0.04917 0.04941 0.05128 0.05232 0.05466 0.05548 0.05676 0.05716 0.05975 0.06333 0.06738 0.07926 0.08222 0.08476 0.08574 0.09546 0.10290 0.11263 0.12076 0.12351 0.12554 0.13529 0.14075 0.14391 0.15253 0.15618 0.15819 0.15947 0.15974 0.15995 0.16000 0.16010 0.16018 0.16034 0.16076 0.18998 0.20146 0.20477 0.21308 0.21989 0.22012 0.22084 0.22478 0.22902 0.23374 0.23706 0.24117 0.24516 0.24775 0.25933 0.26148 0.27084 0.28801 0.29489 0.30215 0.30672 0.30778 0.31601 0.32142 0.32514 0.33353 0.34052 0.34358 0.34376 0.34436 0.34480 0.34522 0.34593 0.34614 0.34660 0.34788 0.34864 0.35024 0.35064 0.35241 0.35306 0.35462 0.35644 0.35915 0.36176 0.36187 0.36230 0.36234 0.36336 0.36358 0.38380 0.39337 0.41817 0.43099 0.44079 0.46766 0.46865 0.47673 0.49148 0.52139 0.53095 0.53999 0.54970 0.57819 0.60126 0.61540 0.64031 0.85468 0.98940 1.02569 -1.57086453e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 2.51937 2.75656 2.59714 2.57964 2.28855 2.30807 2.80247 2.80114 2.57442 2.70106 2.62967 2.59682 2.47543 2.62100 2.89076 2.91390 2.05629 2.89302 2.06690 2.06363 2.82073 2.05549 2.05773 2.06589 2.06448 2.06889 2.57315 2.86308 2.06437 2.06362 2.90676 2.06949 2.07015 2.70903 2.03716 2.83549 2.06955 2.06950 2.57695 2.03512 2.03773 2.56857 2.03952 2.03718 2.03937 2.51843 2.06010 2.05170 2.05482 2.05871 1.87242 2.04610 2.13532 2.02166 2.25546 2.15988 1.86509 1.84594 1.97432 1.91631 1.87920 1.97109 1.88955 1.82478 1.95471 1.87914 1.92064 1.91254 1.91802 1.87676 1.99277 1.86846 1.88726 1.92643 1.90479 1.88055 2.17250 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-0.00003 -0.00002 -0.00003 -0.00005 -0.00003 -0.00004 -0.00001 0.00001 0.00000 0.00006 0.00003 0.00001 -0.00002 -0.00001 0.00002 0.00000 0.00003 0.00001 0.00003 -0.00000 0.00001 0.00000 0.00001 0.00002 0.00002 -0.00002 -0.00002 0.00002 -0.00000 -0.00003 -0.00004 -0.00003 -0.00003 -0.00004 -0.00003 -0.00003 -0.00004 -0.00003 0.00001 0.00000 0.00004 0.00003 0.00003 0.00002 0.00010 0.00010 0.00010 0.00011 0.00010 0.00010 0.00011 0.00010 0.00010 -0.00000 -0.00005 -0.00002 -0.00007 -0.00002 -0.00007 -0.00001 -0.00001 0.00003 0.00003 -0.00001 0.00000 -0.00000 -0.00002 -0.00001 -0.00001 -0.00003 -0.00002 -0.00003 0.00015 0.00013 0.00013 0.00013 0.00011 0.00011 0.00013 0.00011 0.00011 -0.00000 0.00002 -0.00000 0.00002 -0.00013 -0.00012 -0.00014 -0.00013 -0.00012 -0.00011 -0.00001 0.00001 -0.00003 -0.00001 0.00002 -0.00000 -0.00000 -0.00002 0.00002 0.00003 0.00001 0.00002 2.51939 2.75656 2.59715 2.57965 2.28854 2.30807 2.80248 2.80113 2.57441 2.70107 2.62968 2.59680 2.47543 2.62100 2.89077 2.91390 2.05629 2.89303 2.06690 2.06363 2.82074 2.05549 2.05773 2.06589 2.06448 2.06888 2.57314 2.86308 2.06437 2.06362 2.90678 2.06949 2.07015 2.70903 2.03717 2.83549 2.06955 2.06950 2.57695 2.03511 2.03773 2.56856 2.03952 2.03718 2.03937 2.51843 2.06010 2.05170 2.05482 2.05869 1.87241 2.04611 2.13533 2.02165 2.25547 2.15987 1.86509 1.84593 1.97434 1.91630 1.87919 1.97109 1.88954 1.82478 1.95471 1.87914 1.92065 1.91254 1.91802 1.87676 1.99276 1.86846 1.88727 1.92642 1.90480 1.88056 2.17251 1.91939 2.19056 2.17947 2.07294 2.03037 1.92499 1.94633 1.93862 1.88101 1.88292 1.88773 2.03492 1.91177 2.33572 1.86986 1.88811 1.88867 1.96063 1.95214 1.90185 1.97701 1.87968 1.89975 1.91478 1.92420 1.86455 1.86202 2.19332 2.22772 1.95938 1.89769 1.91317 1.90199 1.92339 1.86563 1.83858 2.13062 2.31329 1.94580 2.12082 2.21629 1.85537 2.22358 2.20423 1.92318 2.02606 2.33393 1.92917 2.12377 2.23017 2.18818 2.01851 2.07646 2.12309 2.12116 2.03893 0.05544 -3.12535 3.10805 0.99059 -1.06748 -3.09900 0.00619 -0.00400 -3.14144 -0.91341 1.30593 -3.00047 2.66525 -1.39860 0.57819 -1.14115 3.00445 0.98252 1.59186 -0.54573 -2.56765 2.58598 -0.58704 -0.12420 2.98596 2.37612 -0.73606 -0.67506 2.49595 -3.07185 0.03423 -0.00879 3.09730 3.08647 -0.07843 0.01802 3.13631 -0.01914 -3.13586 0.01331 -3.11610 -2.81874 -0.71510 1.32551 1.27427 -2.90527 -0.86466 -0.73764 1.36601 -2.87657 1.01971 -2.16157 -3.04232 0.05958 -0.99195 2.10995 3.13790 -1.05593 1.05114 1.05377 -3.14007 -1.03299 -1.00487 1.08448 -3.09163 1.89173 -1.20231 -2.28584 0.90330 -0.22226 2.96688 -0.00589 -3.13197 3.09058 -0.03550 -1.14317 3.01931 1.00394 0.92790 -1.19280 3.07501 3.07312 0.95241 -1.06296 3.02796 0.92219 -1.11155 -1.15434 3.02307 0.98933 0.89442 -1.21136 3.03809 0.00336 -3.13832 3.12903 -0.01264 2.09079 -1.04150 -2.08910 1.06179 -0.04711 3.10378 -0.00252 3.12596 -3.10328 0.02520 0.00041 3.13685 -3.14110 -0.00466 -3.14110 0.00488 -0.00908 3.13689 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000008 0.000001 0.000793 0.000145 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.876323e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 2 2 3 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 13 13 13 14 15 15 15 16 16 16 17 17 18 18 18 19 19 20 21 21 22 23 24 24 25 25 11 15 14 22 11 12 8 10 12 12 19 20 20 23 9 11 26 13 27 28 14 29 30 31 32 33 17 16 34 35 18 36 37 21 38 24 39 40 23 41 42 22 43 44 45 25 46 47 48 1.3332 1.4587 1.3743 1.3651 1.211 1.2214 1.483 1.4823 1.3623 1.4293 1.3916 1.3742 1.3099 1.387 1.5297 1.542 1.0881 1.5309 1.0938 1.092 1.4927 1.0877 1.0889 1.0932 1.0925 1.0948 1.3617 1.5151 1.0924 1.092 1.5382 1.0951 1.0955 1.4336 1.078 1.5005 1.0952 1.0951 1.3637 1.0769 1.0783 1.3592 1.0793 1.078 1.0792 1.3327 1.0902 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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110.2024 106.8922 105.3429 122.0754 132.5417 111.4858 121.5147 126.984 106.3047 127.4017 126.2936 110.1902 116.0855 133.7238 110.5335 121.6833 127.7789 125.3738 115.6514 118.9727 121.6444 121.5331 116.822 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3.1738 -179.0712 178.0824 56.7601 -61.1588 -177.5591 0.3534 -0.2276 -179.9908 -52.3354 74.8226 -171.9152 152.7094 -80.1327 33.1295 -65.38 172.144 56.2969 91.2072 -31.2688 -147.1158 148.1623 -33.6367 -7.1172 171.0838 136.1424 -42.1738 -38.6781 143.0056 -176.0049 1.9599 -0.5033 177.4615 176.8414 -4.4939 1.0318 179.6965 -1.0955 -179.6704 0.7616 -178.5391 -161.5006 -40.9699 75.9479 73.0119 -166.4575 -49.5396 -42.2619 78.2688 -164.8134 58.4242 -123.8493 -174.3142 3.4123 -56.8364 120.8901 179.7824 -60.5063 60.2201 60.3701 -179.9186 -59.1922 -57.581 62.1304 -177.1433 108.3884 -68.8843 -130.9682 51.7592 -12.7338 169.9935 -0.3369 -179.448 177.0754 -2.0356 -65.4981 172.9936 57.5214 53.166 -68.3422 176.1856 176.0788 54.5705 -60.9017 173.4811 52.83 -63.6945 -66.1463 173.2026 56.6782 51.239 -69.4122 174.0634 0.1926 -179.8136 179.2806 -0.7255 119.801 -59.667 -119.6888 60.8433 -2.6925 177.8395 -0.1438 179.1034 -177.8031 1.4441 0.0224 179.7282 -179.9715 -0.2657 -179.9727 0.2775 -0.5209 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0612465864 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 3.971619 0.000000 2.233305 3.061519 0.000000 3.516881 4.691788 5.075451 0.000000 2.781094 3.383172 3.452423 2.278893 0.000000 3.214870 5.593035 4.818031 2.263846 2.346117 0.000000 4.465767 7.628436 6.278542 4.071372 4.501743 2.201239 0.000000 2.346196 3.491041 2.432408 3.539654 1.465320 2.854337 4.649106 0.000000 3.699057 3.550745 2.855558 4.769425 2.495515 4.126314 5.873859 1.524194 0.000000 3.607599 2.428909 3.802911 2.730636 1.463847 3.674088 5.862901 2.493403 2.976313 0.000000 1.321121 3.207871 1.203065 3.990746 2.454869 3.622601 5.150267 1.532130 2.551493 3.132799 0.000000 2.902202 4.413425 4.317017 1.210290 1.355097 1.414788 3.547834 2.463589 3.728135 2.397749 3.168814 0.000000 4.323503 4.752077 3.216556 6.005880 3.809561 4.917948 6.246046 2.526143 1.522365 4.477281 3.190326 4.873038 0.000000 3.366428 1.353908 3.295993 3.378644 2.477323 4.553814 6.620917 3.058474 3.593965 1.489104 2.946671 3.262396 4.961468 0.000000 1.436711 4.567812 2.693492 4.542368 4.143978 4.463498 5.360794 3.704424 4.914010 4.749022 2.367242 4.173376 5.376252 4.130426 0.000000 2.387680 5.736925 4.167202 4.564548 4.856095 4.549763 4.993088 4.703458 6.085000 5.553392 3.629248 4.451454 6.590059 5.048023 1.510921 0.000000 3.355559 2.214399 3.719198 3.456470 3.316874 4.930594 6.802407 3.914901 4.731509 2.611241 3.390913 3.668883 5.990495 1.356627 3.712883 4.396724 0.000000 3.015865 5.676312 4.919339 3.856797 4.787078 4.507361 5.153770 5.087846 6.525715 5.262763 4.242609 4.153159 7.319244 4.752652 2.550005 1.528916 3.869868 0.000000 4.092268 6.302861 5.317049 3.485857 2.984464 1.379028 2.243520 3.132310 4.038936 4.359910 4.208028 2.521382 4.548753 5.429134 5.395908 5.614759 6.030116 5.782073 0.000000 3.557962 6.567660 5.514666 2.854653 3.557343 1.362491 1.297605 3.938715 5.312182 4.819689 4.339313 2.452854 5.944819 5.481229 4.495708 4.149863 5.572110 4.093415 2.201224 0.000000 3.980043 2.214831 3.748460 4.857299 4.449657 6.151458 7.943391 4.707924 5.306217 3.706135 3.865458 4.969256 6.399110 2.228677 3.946268 4.807653 1.425976 4.494207 7.192519 6.753072 0.000000 4.283191 1.345912 3.346905 5.404920 4.425332 6.436960 8.342067 4.451233 4.662376 3.574134 3.735396 5.274095 5.689388 2.181356 4.450211 5.592892 2.219549 5.529570 7.279647 7.233059 1.353461 0.000000 4.736491 7.490300 6.171480 4.354141 4.225193 2.173706 1.371505 4.242109 5.199787 5.630308 5.078445 3.562070 5.462289 6.593896 5.852663 5.812143 7.041894 6.073200 1.357646 2.128643 8.183274 8.371266 0.000000 4.324323 7.110324 6.346005 4.588176 5.924269 5.161664 5.298857 6.319827 7.809976 6.478212 5.607891 5.043001 8.568354 6.104422 3.867756 2.507731 5.196538 1.494912 6.410853 4.397770 5.865674 6.970674 6.444742 0.000000 5.500270 7.918141 7.391989 5.585314 7.058821 6.410440 6.534524 7.523808 8.987807 7.449038 6.747361 6.190651 9.792493 6.942846 4.888489 3.562394 5.873065 2.506066 7.685503 5.648796 6.397843 7.619268 7.715652 1.327537 0.000000 2.550868 4.572165 3.048081 3.789298 2.082143 2.405813 3.841774 1.091306 2.118542 3.395783 2.096283 2.605503 2.584596 4.068615 3.903301 4.711688 4.798228 5.236425 2.374748 3.376377 5.638356 5.474773 3.327713 6.313528 7.590528 0.000000 4.465813 4.064199 3.905911 4.770757 2.586589 4.133574 5.932448 2.130767 1.092532 2.989808 3.460464 3.755961 2.140072 3.971353 5.780767 6.830978 5.206137 7.121261 3.857209 5.430407 5.936185 5.310998 5.101455 8.329033 9.511428 2.549999 0.000000 3.992880 2.763369 2.698989 5.123605 2.908905 4.903076 6.772101 2.173512 1.090640 2.870161 2.742206 4.243612 2.151998 3.162139 5.043942 6.332223 4.358558 6.709677 5.001435 6.080506 4.719239 3.872759 6.196729 8.085709 9.179716 3.030207 1.753072 0.000000 4.321702 3.213036 4.827072 2.395116 2.076484 3.822269 5.985598 3.394917 3.938891 1.087547 4.077672 2.481113 5.441642 2.126735 5.424245 6.005905 2.921126 5.456709 4.583702 4.901267 4.165864 4.241053 5.821682 6.516031 7.404250 4.148117 3.753857 3.893722 0.000000 4.348261 2.504611 4.066163 3.698808 2.080414 4.334724 6.512578 2.739766 2.620847 1.089957 3.590285 3.223741 4.128916 2.122971 5.519222 6.465379 3.431059 6.294786 4.736617 5.592162 4.288025 3.820993 6.072402 7.539455 8.525637 3.662745 2.420997 2.361027 1.739976 0.000000 5.349842 5.180700 4.010882 6.869777 4.618478 5.868623 7.223953 3.470378 2.158528 5.077882 4.151659 5.763344 1.089927 5.574097 6.364866 7.630460 6.697683 8.339592 5.408401 6.954096 7.015848 6.144243 6.343863 9.617378 10.825477 3.613909 2.473738 2.471199 6.019778 4.520172 0.000000 4.047452 4.767364 2.653683 6.344614 4.241165 5.295655 6.493722 2.817945 2.183156 4.900035 2.925085 5.250536 1.089281 5.088640 4.863571 6.158624 5.953820 7.054150 5.086458 6.167871 6.177033 5.481818 5.878394 8.334201 9.528659 2.892095 3.066557 2.538436 5.931729 4.691215 1.755897 0.000000 4.536116 5.605404 3.892551 6.056054 4.016497 4.600014 5.635972 2.789250 2.171384 4.949318 3.624022 4.860908 1.091655 5.611847 5.650387 6.697732 6.590760 7.463592 3.976461 5.544728 7.143477 6.566562 4.730440 8.589275 9.865653 2.405857 2.487258 3.066568 5.816044 4.691684 1.758507 1.762817 0.000000 2.076385 4.018013 2.691779 4.791785 4.393089 5.140651 6.279733 4.077324 5.139589 4.658990 2.662564 4.571330 5.736797 3.726691 1.092688 2.162059 3.115518 2.761532 6.142215 5.302775 3.043056 3.634292 6.739506 4.180774 5.002631 4.525988 6.024404 5.038140 5.328980 5.414372 6.637363 5.209276 6.187160 0.000000 2.071440 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4.849535 5.027993 5.787733 5.188738 3.072086 4.012004 7.458460 6.634471 7.122390 3.302667 4.825418 4.749820 4.802777 0.000000 2.578411 5.085815 4.589532 2.721832 3.720573 3.403359 4.331227 4.240067 5.712158 4.271305 3.709279 2.986788 6.636472 3.983562 2.731535 2.155762 3.301917 1.095158 4.735773 3.139263 4.258852 5.196415 5.148945 2.125890 3.205465 4.379350 6.179848 5.941696 4.419597 5.309987 7.647303 6.509915 6.751373 2.998048 3.761753 3.060407 2.555534 2.581950 0.000000 3.439551 5.309066 4.998308 4.198890 5.032049 5.128472 5.974182 5.414344 6.764504 5.238620 4.485627 4.565735 7.648552 4.456555 2.828661 2.167126 3.352378 1.095133 6.435766 4.852563 3.780344 4.955496 6.840278 2.141421 2.651297 5.722993 7.376601 6.765794 5.440483 6.242600 8.614945 7.336233 7.926526 2.625579 3.804472 2.476899 3.074207 2.698525 1.759454 0.000000 4.494397 6.216277 5.354468 3.917603 2.940015 2.165152 3.320229 2.989671 3.534321 4.220571 4.324356 2.874194 4.057852 5.429597 5.910643 6.313624 6.214789 6.371018 1.076937 3.246432 7.367180 7.319230 2.237243 7.071260 8.308641 2.330552 3.142389 4.523649 4.467109 4.386232 4.798150 4.762359 3.486728 6.523606 6.280713 7.375586 5.898100 6.183312 5.446609 7.095430 0.000000 3.531278 6.588604 5.703645 2.763534 3.941607 2.144823 2.139685 4.459492 5.938772 5.014539 4.562288 2.746429 6.690542 5.400725 4.208655 3.539471 5.185007 3.054882 3.248003 1.078319 6.354293 7.066759 3.205858 3.098815 4.275232 4.078471 6.147524 6.545558 5.016457 5.936553 7.730271 6.785498 6.428291 4.896175 4.948001 4.492708 3.089038 4.515481 2.378470 4.022278 4.224412 0.000000 4.650892 3.274780 4.540944 5.551009 5.427421 6.900483 8.513314 5.713558 6.415607 4.751726 4.726740 5.782866 7.434986 3.289922 4.238941 4.875676 2.258191 4.497477 8.046310 7.301605 1.079268 2.179216 8.924025 5.756040 6.070225 6.557725 7.078464 5.835109 5.143510 5.361931 8.077674 7.096453 8.159034 3.204933 4.942903 5.087645 5.901537 2.747455 4.534832 3.626668 8.265134 6.804568 0.000000 5.159767 2.078404 3.834967 6.467770 5.366331 7.424556 9.299215 5.268016 5.287537 4.494254 4.494057 6.292678 6.152662 3.201803 5.155848 6.357466 3.305747 6.393879 8.229567 8.210779 2.243926 1.078029 9.312697 7.840614 8.441595 6.282168 5.969941 4.372759 5.204830 4.531657 6.474211 5.837727 7.112924 4.252619 5.515399 6.720000 7.203650 4.337586 6.175513 5.818470 8.113887 8.055320 2.744690 0.000000 5.607890 8.492130 6.976560 5.437391 5.196426 3.247133 2.158855 5.061787 5.863593 6.622245 5.920965 4.622879 5.930202 7.612712 6.719205 6.648830 8.077542 6.878910 2.197120 3.175213 9.216629 9.396382 1.079188 7.110485 8.342803 4.066444 5.716850 6.904950 6.810744 6.992911 6.749161 6.355107 5.064104 7.618680 6.926951 7.578000 5.840339 7.810777 6.190946 7.857931 2.753657 4.193926 9.943905 10.217849 0.000000 4.433554 7.607589 6.621017 4.573361 5.876479 4.599409 4.228703 6.246319 7.774381 6.674511 5.742724 4.859824 8.446256 6.523659 4.229690 2.847481 5.794796 2.203656 5.713212 3.549686 6.616976 7.633817 5.500312 1.090158 2.090937 6.014404 8.213701 8.189412 6.718047 7.698820 9.522684 8.259126 8.313814 4.796366 4.933787 3.252233 2.596613 4.978543 2.543319 3.092873 6.688175 2.558423 6.662701 8.558153 6.359609 0.000000 6.382833 8.877816 8.389527 6.115958 7.741937 6.760943 6.523340 8.289798 9.792948 8.216410 7.656345 6.737529 10.594205 7.814682 5.878847 4.472656 6.778922 3.505863 7.972711 5.797664 7.395749 8.633106 7.817938 2.114970 1.085714 8.232461 10.236045 10.045039 8.101474 9.295321 11.645789 10.364502 10.577651 6.105524 6.625073 4.419399 4.620882 5.839544 4.113786 3.733925 8.911993 4.736320 7.132252 9.523456 8.679114 2.430568 0.000000 5.723149 7.602827 7.440589 5.715362 7.139560 6.739903 7.059034 7.687407 9.104872 7.348699 6.877954 6.369115 9.995371 6.667692 5.057085 3.904111 5.472978 2.785865 8.064175 6.085220 5.869217 7.167451 8.199222 2.115231 1.087366 7.860063 9.627311 9.167185 7.300461 8.408498 10.993046 9.706512 10.167013 4.972230 5.887715 3.781481 4.480847 4.607950 3.522441 2.463922 8.874263 5.040049 5.463030 8.001175 9.166193 3.072224 1.851089 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2521757 0.2220553 0.1555035 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 708 708 708 708 708 MxSgAt= 48 MxSgA2= 48. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2385.9869104944 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 -0.0607719116 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 2402.6215796354 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 -0.0635161744 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 2369.3464844711 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 -0.0589905120 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 2358.5592175593 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 -0.0573905958 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2381.9042558030 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 -0.0602002945 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2392.7449287988 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 -0.0614841824 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2387.6478044677 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 -0.0607486763 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2392.6903536074 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 -0.0616180244 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 2388.5795280516 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 -0.0610772947 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 2391.5729705237 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 -0.0614104719 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 2391.7503798153 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 -0.0614562789 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2392.6925480361 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 -0.0615451684 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2392.5482374390 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 -0.0615213987 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2392.3715060063 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 -0.0615125665 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2392.6053184995 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 -0.0615362385 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2392.0228032617 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 -0.0615237246 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2392.3016218839 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 -0.0615083005 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 2390.9021538157 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 -0.0613760762 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2392.1921322172 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 -0.0614905451 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 2364.7325725635 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 -0.0577942655 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2383.6558829928 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 -0.0602955289 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 2390.5099191435 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 -0.0613174259 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 2388.2775103845 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 -0.0608746583 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 2394.1554501185 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 -0.0617422764 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 2391.1711821476 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 -0.0613989422 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 2391.6971321058 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 -0.0614270205 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 2398.3757220968 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 -0.0621067253 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2392.9172767108 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 -0.0615700708 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 2391.2995161831 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 -0.0614076363 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 2391.2046417981 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 -0.0614011990 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 2394.4182228784 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 -0.0617899630 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 2391.6638210386 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 -0.0613911080 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2392.8572365897 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 -0.0616033191 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 2391.7878017877 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 -0.0614723576 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2392.1944432177 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 -0.0614978207 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 2391.9636160032 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 -0.0614620441 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2392.3134332756 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 -0.0614840004 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 2395.7030173682 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 -0.0618112211 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2392.2463370019 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 -0.0615023144 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2392.3993822835 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 -0.0615201170 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 2390.4905048083 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 -0.0613611998 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2392.5474811667 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 -0.0615341369 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 2391.7056856235 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 -0.0614605951 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2392.0262825892 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 -0.0614717343 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2392.2176354123 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 -0.0615001487 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2392.3140638662 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 -0.0615114854 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2392.1574692585 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 -0.0614929436 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2392.1704278976 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 -0.0614962487 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2392.0664495974 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 -0.0614846432 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2392.0634970429 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 -0.0614846349 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 688 RedAO= T EigKep= 1.83D-06 NBF= 688 NBsUse= 688 1.00D-06 EigRej= -1.00D+00 NBFU= 688 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 711 710 711 711 711 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1164.60383240220 -1164.81806164120 -0.214229238995 -1165.19407223905 -0.376010597848 -1165.27025670482 -0.076184465776 -1165.28544319241 -0.015186487582 -1165.28612955390 -0.000686361499 -1165.28620285893 -0.000073305029 -1165.28620929246 -0.000006433528 -1165.28620963728 -0.000000344818 -1165.28620973594 -0.000000098664 -1165.28620973887 -0.000000002924 -1165.28620973964 -0.000000000770 -1165.28620973989 -0.000000000251 -1165.28620973995 -0.000000000060 -1165.28620973971 0.000000000237 -1165.28620974 15 1.161097330829e+03 -7.520498243455e+03 2.792276232566e+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. -1.60963521e+00 -4.39767220e-01 3.35730533e-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 0.009011832 0.001063164 -0.006559467 -0.006779993 0.013570318 0.009246145 -0.010871553 -0.004854852 0.009413774 -0.000887992 -0.006869587 -0.016753308 0.001119206 0.003223123 -0.000463858 -0.002409487 -0.000104609 -0.000319775 0.014789127 -0.003597853 0.002992563 0.002207573 0.003776218 0.006550784 -0.002694888 0.003319331 0.000479657 -0.007335163 0.003754497 -0.005507873 0.001124779 0.007026851 -0.000266059 -0.001306040 0.003392569 0.005448120 0.000202766 0.000850356 0.003692432 0.008836418 0.005047794 -0.007705701 -0.000567796 -0.011622970 0.002955761 0.002002597 -0.000956940 0.002026577 0.004524098 -0.004452076 -0.005472815 -0.001692951 0.001341690 -0.002455515 -0.002715799 0.010195631 0.004131499 -0.001058246 -0.014815411 -0.008837668 0.000831131 -0.007011397 -0.002574283 -0.010809763 -0.009965420 0.004793826 0.004613734 0.010480096 0.007177703 0.001023684 0.002167445 0.000318705 0.000789259 -0.003608821 -0.002674702 -0.000884020 -0.001570364 -0.000948034 0.000697993 0.000511856 -0.001419714 -0.000197855 -0.002061081 -0.000912818 0.001791120 -0.001244205 -0.000468624 -0.000908336 -0.001280925 0.001377335 -0.001743479 0.001591581 0.000827415 -0.000274983 -0.002513595 0.000148006 0.002248413 0.000660224 -0.000052127 -0.001169764 0.002107808 -0.000587510 -0.000420932 0.002156748 0.001172877 -0.000156488 -0.001934727 0.000426558 0.000494358 0.001463112 -0.000047896 0.000659210 0.000409625 0.000364681 0.000257542 0.002024658 0.000899009 -0.001115351 -0.000799781 -0.000122467 -0.000935460 -0.000918561 -0.000194424 -0.001730042 0.000207837 -0.000170638 -0.000111896 -0.000723179 -0.000013381 0.000174983 0.000691167 0.000243905 0.000458452 0.000372254 0.000207710 0.001047413 0.001092283 0.000747536 0.001743603 -0.000824357 -0.000846703 -0.001871015 -0.000767523 -0.000267216 0.016753308 0.004532216 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1165.29000019615 -1165.29000055746 -0.000000361315 -1165.29000055791 -0.000000000442 -1165.29000056144 -0.000000003530 -1165.29000056158 -0.000000000144 -1165.29000056174 -0.000000000164 -1165.29000056173 0.000000000009 -1165.29000056 7 1.160438244532e+03 -7.500391474243e+03 2.782658749826e+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) PT697916.400S Wed Jan 12 14:06:01 2022 -1.64804814e+00 -1.30226512e-01 4.18714458e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1165.2900006 3.816E-9 3.394E-6 -12.8741404,19.3059253,-6.4317849,0.0967398,6.2192978,4.7574276 C01 [X(C18H23N3O4)] -1.4025469 0.4371555 0.8660836 0.000006437 0.000000223 -0.000000595 0.000000540 0.000006148 0.000003150 0.000007251 0.000002525 0.000001232 -0.000001522 0.000001677 -0.000002020 0.000004152 -0.000004911 -0.000002039 0.000002498 -0.000000842 0.000000144 0.000001141 -0.000004467 -0.000003015 0.000002908 0.000003729 0.000002038 0.000003477 -0.000000768 0.000003163 0.000001803 0.000003496 0.000001970 -0.000008148 -0.000002184 0.000002687 -0.000006230 -0.000003474 0.000002691 0.000007152 0.000000113 0.000001368 0.000000138 0.000001071 0.000006117 -0.000001416 -0.000000200 -0.000002211 -0.000001834 -0.000001792 0.000000099 -0.000002436 0.000003008 0.000001053 -0.000004075 -0.000001553 -0.000007279 0.000005164 -0.000002713 -0.000001067 -0.000004286 -0.000000710 -0.000005217 -0.000004533 0.000004935 0.000002977 0.000000276 -0.000001127 0.000004333 0.000001862 -0.000001974 -0.000005129 -0.000004122 -0.000000146 -0.000002271 -0.000007288 -0.000002968 -0.000003519 0.000003634 0.000000225 -0.000000315 0.000005470 0.000000477 0.000003166 0.000003901 0.000003089 0.000004096 -0.000000444 0.000001679 0.000002364 0.000001056 0.000002312 0.000002390 0.000007145 -0.000000382 0.000004009 0.000006032 -0.000000279 0.000002256 0.000005970 -0.000000773 0.000001275 -0.000000493 0.000001045 0.000000771 0.000000968 -0.000001979 -0.000000451 -0.000002834 -0.000000663 -0.000002143 -0.000001231 -0.000002152 -0.000004126 -0.000003396 0.000002289 0.000001097 -0.000002764 0.000000281 0.000001592 -0.000003413 0.000000812 -0.000001512 0.000002876 -0.000001069 0.000000267 -0.000001877 -0.000001866 -0.000003477 -0.000003813 0.000003301 0.000003448 -0.000000700 0.000004964 0.000005543 0.000003886 -0.000004102 -0.000003598 -0.000004119 -0.000002649 -0.000006400 -0.000007510 -0.000001809 -0.000005126 -0.000007253 0.000000153 -0.000003784 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-BELVIS5 PAULAPLA Optimization pefurazoate CONF50 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 CONF50 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/CONF50/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 1.3332 1.4587 1.3743 1.3651 1.211 1.2214 1.483 1.4823 1.3623 1.4293 1.3916 1.3742 1.3099 1.387 1.5297 1.542 1.0881 1.5309 1.0938 1.092 1.4927 1.0877 1.0889 1.0932 1.0925 1.0948 1.3617 1.5151 1.0924 1.092 1.5382 1.0951 1.0955 1.4336 1.078 1.5005 1.0952 1.0951 1.3637 1.0769 1.0783 1.3592 1.0793 1.078 1.0792 1.3327 1.0902 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 48 117.9551 107.2819 117.2327 122.3447 115.8327 129.2284 123.7522 106.8618 105.7645 113.1202 109.7964 107.6702 112.935 108.2632 104.5524 111.9969 107.6669 110.0444 109.5806 109.8947 107.5305 114.1773 107.0546 108.1322 110.3766 109.1363 107.7478 124.4753 109.9732 125.5096 124.8742 118.7708 116.3313 110.2933 111.5166 111.0746 107.7741 107.8835 108.159 116.5922 109.5361 133.8272 107.134 108.1813 108.2121 112.3369 111.8495 108.9681 113.2745 107.6985 108.8469 109.709 110.2488 106.8307 106.6858 125.6685 127.6389 112.2642 108.7308 109.6167 108.9745 110.2024 106.8922 105.3429 122.0754 132.5417 111.4858 121.5147 126.984 106.3047 127.4017 126.2936 110.1902 116.0855 133.7238 110.5335 121.6833 127.7789 125.3738 115.6514 118.9727 121.6444 121.5331 116.822 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3.1738 -179.0712 178.0824 56.7601 -61.1588 -177.5591 0.3534 -0.2276 -179.9908 -52.3354 74.8226 -171.9152 152.7094 -80.1327 33.1295 -65.38 172.144 56.2969 91.2072 -31.2688 -147.1158 148.1623 -33.6367 -7.1172 171.0838 136.1424 -42.1738 -38.6781 143.0056 -176.0049 1.9599 -0.5033 177.4615 176.8414 -4.4939 1.0318 179.6965 -1.0955 -179.6704 0.7616 -178.5391 -161.5006 -40.9699 75.9479 73.0119 -166.4575 -49.5396 -42.2619 78.2688 -164.8134 58.4242 -123.8493 -174.3142 3.4123 -56.8364 120.8901 179.7824 -60.5063 60.2201 60.3701 -179.9186 -59.1922 -57.581 62.1304 -177.1433 108.3884 -68.8843 -130.9682 51.7592 -12.7338 169.9935 -0.3369 -179.448 177.0754 -2.0356 -65.4981 172.9936 57.5214 53.166 -68.3422 176.1856 176.0788 54.5705 -60.9017 173.4811 52.83 -63.6945 -66.1463 173.2026 56.6782 51.239 -69.4122 174.0634 0.1926 -179.8136 179.2806 -0.7255 119.801 -59.667 -119.6888 60.8433 -2.6925 177.8395 -0.1438 179.1034 -177.8031 1.4441 0.0224 179.7282 -179.9715 -0.2657 -179.9727 0.2775 -0.5209 179.7293 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00183 0.00211 0.00249 0.00292 0.00406 0.00442 0.00532 0.00596 0.00605 0.00730 0.01071 0.01144 0.01250 0.01361 0.01509 0.01772 0.01966 0.02080 0.02148 0.02355 0.02481 0.02679 0.03108 0.03430 0.03771 0.03829 0.03857 0.03920 0.04067 0.04208 0.04436 0.04529 0.04552 0.04606 0.04650 0.04729 0.05044 0.05132 0.05289 0.05481 0.05789 0.06004 0.06085 0.06435 0.07170 0.07204 0.07277 0.07562 0.08059 0.08958 0.09020 0.09494 0.09928 0.10066 0.10199 0.10358 0.10652 0.10654 0.10976 0.11384 0.11847 0.12119 0.12458 0.13244 0.13329 0.14096 0.14238 0.15666 0.15963 0.16517 0.16725 0.17927 0.18789 0.19021 0.19496 0.20581 0.20864 0.21853 0.21898 0.22306 0.22508 0.23498 0.23988 0.24415 0.24544 0.26217 0.26638 0.27830 0.28234 0.29168 0.30121 0.30507 0.31049 0.31493 0.31956 0.32505 0.32620 0.32668 0.32888 0.32927 0.33166 0.33333 0.33367 0.33567 0.33736 0.33942 0.34074 0.34286 0.34387 0.34440 0.34991 0.35046 0.35079 0.35160 0.35445 0.36282 0.36720 0.36918 0.37089 0.37470 0.37584 0.37701 0.38147 0.39963 0.42580 0.42781 0.44526 0.44988 0.45670 0.46399 0.47082 0.54043 0.57519 0.59011 0.61751 0.67188 0.78961 0.83061 Angle between quadratic step and forces= 75.01 degrees. 1 2 0.00021252 0.00000002 0.00000001 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 2.51937 2.75656 2.59714 2.57964 2.28855 2.30807 2.80247 2.80114 2.57442 2.70106 2.62967 2.59682 2.47543 2.62100 2.89076 2.91390 2.05629 2.89302 2.06690 2.06363 2.82073 2.05549 2.05773 2.06589 2.06448 2.06889 2.57315 2.86308 2.06437 2.06362 2.90676 2.06949 2.07015 2.70903 2.03716 2.83549 2.06955 2.06950 2.57695 2.03512 2.03773 2.56857 2.03952 2.03718 2.03937 2.51843 2.06010 2.05170 2.05482 2.05871 1.87242 2.04610 2.13532 2.02166 2.25546 2.15988 1.86509 1.84594 1.97432 1.91631 1.87920 1.97109 1.88955 1.82478 1.95471 1.87914 1.92064 1.91254 1.91802 1.87676 1.99277 1.86846 1.88726 1.92643 1.90479 1.88055 2.17250 1.91939 2.19056 2.17947 2.07294 2.03036 1.92498 1.94633 1.93862 1.88101 1.88292 1.88773 2.03492 1.91177 2.33573 1.86984 1.88812 1.88866 1.96065 1.95214 1.90185 1.97701 1.87969 1.89974 1.91478 1.92420 1.86455 1.86202 2.19333 2.22772 1.95938 1.89771 1.91317 1.90196 1.92340 1.86562 1.83858 2.13062 2.31329 1.94579 2.12083 2.21629 1.85537 2.22358 2.20424 1.92318 2.02607 2.33392 1.92917 2.12377 2.23016 2.18819 2.01850 2.07647 2.12310 2.12115 2.03893 0.05539 -3.12538 3.10812 0.99065 -1.06742 -3.09899 0.00617 -0.00397 -3.14143 -0.91342 1.30590 -3.00049 2.66528 -1.39858 0.57822 -1.14110 3.00448 0.98257 1.59187 -0.54574 -2.56766 2.58592 -0.58707 -0.12422 2.98598 2.37613 -0.73607 -0.67506 2.49592 -3.07186 0.03421 -0.00878 3.09729 3.08647 -0.07843 0.01801 3.13630 -0.01912 -3.13584 0.01329 -3.11610 -2.81872 -0.71506 1.32554 1.27430 -2.90523 -0.86463 -0.73761 1.36605 -2.87654 1.01969 -2.16158 -3.04236 0.05956 -0.99198 2.10993 3.13780 -1.05603 1.05104 1.05366 -3.14017 -1.03310 -1.00498 1.08438 -3.09173 1.89173 -1.20226 -2.28583 0.90337 -0.22225 2.96695 -0.00588 -3.13196 3.09055 -0.03553 -1.14316 3.01931 1.00394 0.92792 -1.19280 3.07502 3.07315 0.95244 -1.06293 3.02782 0.92206 -1.11168 -1.15447 3.02296 0.98922 0.89429 -1.21147 3.03798 0.00336 -3.13834 3.12904 -0.01266 2.09092 -1.04139 -2.08896 1.06192 -0.04699 3.10388 -0.00251 3.12594 -3.10325 0.02520 0.00039 3.13685 -3.14110 -0.00464 -3.14112 0.00484 -0.00909 3.13687 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 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 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-0.00001 -0.00001 0.00001 -0.00001 -0.00003 -0.00005 -0.00004 -0.00004 -0.00005 -0.00004 -0.00003 -0.00005 -0.00004 -0.00002 -0.00004 -0.00000 -0.00003 -0.00001 -0.00003 0.00012 0.00011 0.00011 0.00013 0.00013 0.00013 0.00013 0.00013 0.00013 -0.00014 -0.00017 -0.00016 -0.00019 -0.00015 -0.00019 -0.00001 -0.00001 0.00003 0.00003 0.00001 0.00002 0.00002 0.00002 0.00003 0.00002 0.00000 0.00001 0.00000 0.00016 0.00014 0.00014 0.00014 0.00012 0.00012 0.00014 0.00013 0.00013 -0.00000 0.00001 -0.00000 0.00001 -0.00029 -0.00025 -0.00031 -0.00027 -0.00027 -0.00023 -0.00001 0.00002 -0.00002 0.00000 0.00001 -0.00001 -0.00000 -0.00002 0.00005 0.00006 0.00001 0.00002 0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -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 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0.00002 0.00001 -0.00004 -0.00003 -0.00000 0.00000 0.00003 0.00004 -0.00000 0.00001 -0.00002 -0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 -0.00003 -0.00005 -0.00004 -0.00004 -0.00005 -0.00004 -0.00003 -0.00005 -0.00004 -0.00002 -0.00004 -0.00000 -0.00003 -0.00001 -0.00003 0.00012 0.00011 0.00011 0.00013 0.00013 0.00013 0.00013 0.00013 0.00013 -0.00014 -0.00017 -0.00016 -0.00019 -0.00015 -0.00019 -0.00001 -0.00001 0.00003 0.00003 0.00001 0.00002 0.00002 0.00002 0.00003 0.00002 0.00000 0.00001 0.00000 0.00016 0.00014 0.00014 0.00014 0.00012 0.00012 0.00014 0.00013 0.00013 -0.00000 0.00001 -0.00000 0.00001 -0.00029 -0.00025 -0.00031 -0.00027 -0.00027 -0.00023 -0.00001 0.00002 -0.00002 0.00000 0.00001 -0.00001 -0.00000 -0.00002 0.00005 0.00006 0.00001 0.00002 2.51939 2.75656 2.59714 2.57964 2.28854 2.30807 2.80247 2.80114 2.57440 2.70107 2.62968 2.59681 2.47543 2.62100 2.89076 2.91390 2.05629 2.89302 2.06690 2.06363 2.82073 2.05549 2.05773 2.06589 2.06448 2.06888 2.57315 2.86308 2.06437 2.06363 2.90678 2.06949 2.07015 2.70903 2.03716 2.83549 2.06955 2.06950 2.57695 2.03512 2.03773 2.56856 2.03952 2.03718 2.03937 2.51843 2.06010 2.05170 2.05482 2.05868 1.87242 2.04612 2.13533 2.02166 2.25549 2.15985 1.86509 1.84594 1.97434 1.91630 1.87920 1.97109 1.88954 1.82479 1.95471 1.87914 1.92065 1.91254 1.91803 1.87676 1.99276 1.86845 1.88728 1.92642 1.90480 1.88056 2.17250 1.91939 2.19056 2.17947 2.07293 2.03037 1.92498 1.94633 1.93862 1.88101 1.88292 1.88773 2.03493 1.91177 2.33571 1.86987 1.88812 1.88866 1.96064 1.95213 1.90185 1.97701 1.87968 1.89975 1.91479 1.92420 1.86455 1.86202 2.19333 2.22772 1.95937 1.89768 1.91317 1.90200 1.92339 1.86563 1.83858 2.13062 2.31328 1.94580 2.12083 2.21629 1.85537 2.22358 2.20424 1.92318 2.02607 2.33393 1.92917 2.12378 2.23016 2.18817 2.01852 2.07646 2.12310 2.12116 2.03893 0.05549 -3.12531 3.10798 0.99050 -1.06756 -3.09900 0.00618 -0.00399 -3.14144 -0.91338 1.30595 -3.00044 2.66524 -1.39862 0.57818 -1.14112 3.00448 0.98256 1.59193 -0.54566 -2.56758 2.58603 -0.58697 -0.12420 2.98599 2.37610 -0.73610 -0.67506 2.49592 -3.07184 0.03425 -0.00879 3.09730 3.08645 -0.07845 0.01802 3.13630 -0.01913 -3.13585 0.01330 -3.11610 -2.81875 -0.71511 1.32550 1.27426 -2.90528 -0.86467 -0.73764 1.36600 -2.87658 1.01968 -2.16162 -3.04236 0.05953 -0.99199 2.10990 3.13791 -1.05592 1.05115 1.05379 -3.14005 -1.03297 -1.00484 1.08451 -3.09160 1.89160 -1.20243 -2.28598 0.90318 -0.22240 2.96676 -0.00589 -3.13197 3.09058 -0.03550 -1.14314 3.01933 1.00395 0.92794 -1.19277 3.07504 3.07315 0.95244 -1.06293 3.02797 0.92220 -1.11154 -1.15433 3.02308 0.98934 0.89443 -1.21135 3.03810 0.00336 -3.13833 3.12903 -0.01265 2.09063 -1.04163 -2.08927 1.06165 -0.04727 3.10365 -0.00252 3.12596 -3.10327 0.02521 0.00040 3.13684 -3.14110 -0.00466 -3.14107 0.00490 -0.00908 3.13689 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000008 0.000001 0.001041 0.000213 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.692986e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 2 2 3 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 13 13 13 14 15 15 15 16 16 16 17 17 18 18 18 19 19 20 21 21 22 23 24 24 25 25 11 15 14 22 11 12 8 10 12 12 19 20 20 23 9 11 26 13 27 28 14 29 30 31 32 33 17 16 34 35 18 36 37 21 38 24 39 40 23 41 42 22 43 44 45 25 46 47 48 1.3332 1.4587 1.3743 1.3651 1.211 1.2214 1.483 1.4823 1.3623 1.4293 1.3916 1.3742 1.3099 1.387 1.5297 1.542 1.0881 1.5309 1.0938 1.092 1.4927 1.0877 1.0889 1.0932 1.0925 1.0948 1.3617 1.5151 1.0924 1.092 1.5382 1.0951 1.0955 1.4336 1.078 1.5005 1.0952 1.0951 1.3637 1.0769 1.0783 1.3592 1.0793 1.078 1.0792 1.3327 1.0902 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 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 48 117.9551 107.2819 117.2327 122.3447 115.8327 129.2284 123.7522 106.8618 105.7645 113.1202 109.7964 107.6702 112.935 108.2632 104.5524 111.9969 107.6669 110.0444 109.5806 109.8947 107.5305 114.1773 107.0546 108.1322 110.3766 109.1363 107.7478 124.4753 109.9732 125.5096 124.8742 118.7708 116.3313 110.2933 111.5166 111.0746 107.7741 107.8835 108.159 116.5922 109.5361 133.8272 107.134 108.1813 108.2121 112.3369 111.8495 108.9681 113.2745 107.6985 108.8469 109.709 110.2488 106.8307 106.6858 125.6685 127.6389 112.2642 108.7308 109.6167 108.9745 110.2024 106.8922 105.3429 122.0754 132.5417 111.4858 121.5147 126.984 106.3047 127.4017 126.2936 110.1902 116.0855 133.7238 110.5335 121.6833 127.7789 125.3738 115.6514 118.9727 121.6444 121.5331 116.822 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3.1738 -179.0712 178.0824 56.7601 -61.1588 -177.5591 0.3534 -0.2276 -179.9908 -52.3354 74.8226 -171.9152 152.7094 -80.1327 33.1295 -65.38 172.144 56.2969 91.2072 -31.2688 -147.1158 148.1623 -33.6367 -7.1172 171.0838 136.1424 -42.1738 -38.6781 143.0056 -176.0049 1.9599 -0.5033 177.4615 176.8414 -4.4939 1.0318 179.6965 -1.0955 -179.6704 0.7616 -178.5391 -161.5006 -40.9699 75.9479 73.0119 -166.4575 -49.5396 -42.2619 78.2688 -164.8134 58.4242 -123.8493 -174.3142 3.4123 -56.8364 120.8901 179.7824 -60.5063 60.2201 60.3701 -179.9186 -59.1922 -57.581 62.1304 -177.1433 108.3884 -68.8843 -130.9682 51.7592 -12.7338 169.9935 -0.3369 -179.448 177.0754 -2.0356 -65.4981 172.9936 57.5214 53.166 -68.3422 176.1856 176.0788 54.5705 -60.9017 173.4811 52.83 -63.6945 -66.1463 173.2026 56.6782 51.239 -69.4122 174.0634 0.1926 -179.8136 179.2806 -0.7255 119.801 -59.667 -119.6888 60.8433 -2.6925 177.8395 -0.1438 179.1034 -177.8031 1.4441 0.0224 179.7282 -179.9715 -0.2657 -179.9727 0.2775 -0.5209 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2392.0634970429 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 -0.0614846349 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 4.063574 0.000000 2.252086 3.122034 0.000000 3.630135 4.700943 5.135887 0.000000 2.816765 3.429082 3.464227 2.291391 0.000000 3.221912 5.649596 4.857258 2.283699 2.371999 0.000000 4.438740 7.690103 6.325259 4.103679 4.543224 2.218771 0.000000 2.357855 3.589886 2.452266 3.585092 1.483003 2.884609 4.692938 0.000000 3.714021 3.677853 2.873672 4.802018 2.514147 4.167970 5.940590 1.529727 0.000000 3.672726 2.439980 3.811820 2.730665 1.482302 3.712065 5.913808 2.531480 3.013117 0.000000 1.333195 3.295247 1.211046 4.065937 2.475057 3.650775 5.175264 1.541968 2.560489 3.168943 0.000000 2.964485 4.446323 4.356261 1.221378 1.362327 1.429341 3.578179 2.493399 3.753969 2.411021 3.214436 0.000000 4.317606 4.880911 3.232054 6.059449 3.841715 4.979367 6.338693 2.537346 1.530923 4.521443 3.188319 4.917843 0.000000 3.448763 1.374349 3.343263 3.360634 2.497531 4.570371 6.637108 3.127696 3.682324 1.492669 3.017394 3.263378 5.051688 0.000000 1.458709 4.612868 2.718780 4.646462 4.176723 4.486943 5.350622 3.736993 4.949300 4.790586 2.393440 4.233542 5.400775 4.170879 0.000000 2.392799 5.756984 4.191233 4.652162 4.868503 4.539423 4.934736 4.719128 6.106695 5.577184 3.645854 4.487546 6.607794 5.057063 1.515076 0.000000 3.445143 2.234841 3.782886 3.435285 3.330837 4.917022 6.770381 3.977178 4.815301 2.626233 3.468187 3.658794 6.076628 1.361651 3.756384 4.398158 0.000000 2.970164 5.629604 4.894204 3.810228 4.681700 4.346230 4.951495 5.003388 6.455267 5.188239 4.193419 4.047426 7.253425 4.679409 2.550139 1.538193 3.807851 0.000000 4.072183 6.402392 5.355752 3.516598 3.031722 1.391563 2.260548 3.160531 4.089788 4.431446 4.225049 2.548573 4.613124 5.484462 5.402330 5.584601 6.050753 5.616828 0.000000 3.556722 6.603921 5.559736 2.876461 3.584477 1.374177 1.309939 3.980060 5.367986 4.849400 4.371510 2.472645 6.026866 5.475544 4.506082 4.118406 5.523626 3.898311 2.221298 0.000000 4.079922 2.234218 3.842023 4.850870 4.481251 6.160272 7.930490 4.796087 5.424009 3.725273 3.964734 4.978835 6.522822 2.242791 3.993358 4.810588 1.433556 4.461931 7.238036 6.723590 0.000000 4.387888 1.365084 3.446389 5.415766 4.478733 6.487267 8.385373 4.565067 4.811396 3.598616 3.845764 5.309312 5.846417 2.206121 4.498363 5.606606 2.235322 5.497760 7.373411 7.253061 1.359228 0.000000 4.700152 7.582987 6.213254 4.389228 4.273431 2.190941 1.386972 4.276923 5.261399 5.699202 5.094007 3.593931 5.543677 6.639044 5.842176 5.758863 7.043931 5.885763 1.363663 2.151012 8.209017 8.452317 0.000000 4.272250 7.053671 6.326498 4.487932 5.791605 4.942126 5.005431 6.215664 7.718758 6.379388 5.555206 4.894207 8.486123 6.013057 3.876151 2.523171 5.114765 1.500478 6.179859 4.123019 5.820725 6.931417 6.178248 0.000000 5.464185 7.836659 7.394765 5.406562 6.895692 6.155373 6.205483 7.415840 8.895398 7.308221 6.707874 5.994774 9.722599 6.815413 4.920144 3.590899 5.751419 2.518486 7.425092 5.336918 6.326680 7.559492 7.418594 1.332695 0.000000 2.528220 4.663949 3.080844 3.819251 2.088779 2.423041 3.883494 1.088141 2.137148 3.424326 2.098786 2.619840 2.624017 4.118449 3.923103 4.709731 4.833610 5.119340 2.383735 3.415240 5.706531 5.579340 3.353461 6.169649 7.445147 0.000000 4.482000 4.182647 3.922737 4.784059 2.602477 4.173036 6.004685 2.133521 1.093757 3.026933 3.470517 3.770236 2.159250 4.051319 5.815714 6.849415 5.278906 7.035700 3.916612 5.485249 6.041122 5.448374 5.173738 8.213574 9.382326 2.562756 0.000000 3.995675 2.878648 2.686411 5.129984 2.900868 4.923360 6.815566 2.162802 1.092027 2.876282 2.729988 4.245151 2.161956 3.232951 5.055914 6.332449 4.430277 6.631088 5.041529 6.108497 4.828132 4.014147 6.244332 7.992160 9.086614 3.034208 1.763058 0.000000 4.400999 3.221250 4.845069 2.377810 2.079923 3.842117 6.020100 3.418614 3.954658 1.087717 4.119532 2.478078 5.468027 2.131156 5.486031 6.050876 2.947054 5.404946 4.632442 4.916586 4.191317 4.264207 5.870146 6.429197 7.259362 4.156819 3.760782 3.889686 0.000000 4.370106 2.485501 4.016222 3.710133 2.094652 4.390077 6.587606 2.746696 2.626864 1.088904 3.576207 3.246054 4.141925 2.116463 5.518780 6.458918 3.436861 6.202402 4.834578 5.640832 4.290093 3.821326 6.169494 7.429722 8.379929 3.678874 2.456908 2.324647 1.758103 0.000000 5.347404 5.307672 4.017255 6.919319 4.652225 5.937527 7.330582 3.483869 2.167898 5.120272 4.149139 5.808673 1.093223 5.664879 6.387057 7.648133 6.786609 8.276665 5.488798 7.043931 7.142596 6.303106 6.444073 9.538422 10.758144 3.657079 2.500315 2.486558 6.043950 4.534079 0.000000 4.011406 4.870040 2.647595 6.384962 4.250276 5.335872 6.562945 2.810375 2.182675 4.918443 2.895097 5.277785 1.092476 5.152819 4.860273 6.153419 6.016670 6.978385 5.127755 6.227814 6.280643 5.617997 5.936150 8.251173 9.469367 2.916525 3.077523 2.533077 5.939503 4.670297 1.765731 0.000000 4.524753 5.734875 3.916269 6.119751 4.057931 4.671779 5.745161 2.802481 2.178921 5.004064 3.625020 4.915178 1.094807 5.702580 5.677329 6.717089 6.672961 7.390696 4.045537 5.643471 7.261425 6.719627 4.822584 8.494202 9.780485 2.449416 2.505313 3.076692 5.850226 4.725261 1.768845 1.771331 0.000000 2.077413 3.995745 2.675783 4.829991 4.362254 5.113493 6.236322 4.059888 5.128881 4.632126 2.646223 4.567718 5.725022 3.703321 1.092418 2.178734 3.114276 2.783418 6.109998 5.267067 3.055597 3.628153 6.697833 4.217865 5.068666 4.501627 6.009470 5.004396 5.328669 5.343242 6.622335 5.177196 6.179222 0.000000 2.077510 5.168810 2.696718 5.588136 4.837889 5.108018 5.767584 4.086626 5.119716 5.528336 2.676721 5.025203 5.262751 4.943573 1.092023 2.172436 4.669108 3.504136 5.818173 5.118982 4.727407 5.030176 6.165124 4.689198 5.722224 4.158355 6.078237 5.249737 6.325736 6.124112 6.217812 4.547744 5.518390 1.778035 0.000000 3.332668 6.428414 4.811946 5.676913 5.908031 5.623263 5.857792 5.689597 7.008221 6.528794 4.480374 5.570215 7.417152 5.853978 2.122164 1.095127 5.068488 2.168300 6.639905 5.126287 5.233069 6.074358 6.736472 2.822038 3.588058 5.699322 7.814076 7.162703 7.017154 7.393511 8.432528 6.849327 7.561898 2.540339 2.443807 0.000000 2.598066 6.422283 4.564051 4.777948 4.985045 4.182141 4.146187 4.745281 6.165610 5.937374 3.877254 4.478054 6.525896 5.665942 2.137250 1.095474 5.180531 2.175428 5.077049 3.555262 5.738438 6.442004 5.029760 2.716042 3.919386 4.483603 6.854601 6.568536 6.397574 6.789812 7.602418 6.114223 6.457253 3.066531 2.501492 1.759002 0.000000 3.521826 3.273354 4.435569 2.884762 3.491546 4.600168 6.300872 4.336257 5.397779 3.030766 3.897777 3.398985 6.662712 2.174410 3.791303 4.052626 1.078021 3.134278 5.867097 5.008097 2.259362 3.282660 6.743893 4.278230 4.849535 5.027993 5.787733 5.188738 3.072086 4.012004 7.458460 6.634471 7.122390 3.302667 4.825418 4.749820 4.802777 0.000000 2.578411 5.085815 4.589532 2.721832 3.720573 3.403359 4.331227 4.240067 5.712158 4.271305 3.709279 2.986788 6.636472 3.983562 2.731535 2.155762 3.301917 1.095158 4.735773 3.139263 4.258852 5.196415 5.148945 2.125890 3.205465 4.379350 6.179848 5.941696 4.419597 5.309987 7.647303 6.509915 6.751373 2.998048 3.761753 3.060407 2.555534 2.581950 0.000000 3.439551 5.309066 4.998308 4.198890 5.032049 5.128472 5.974182 5.414344 6.764504 5.238620 4.485627 4.565735 7.648552 4.456555 2.828661 2.167126 3.352378 1.095133 6.435766 4.852563 3.780344 4.955496 6.840278 2.141421 2.651297 5.722993 7.376601 6.765794 5.440483 6.242600 8.614945 7.336233 7.926526 2.625579 3.804472 2.476899 3.074207 2.698525 1.759454 0.000000 4.494397 6.216277 5.354468 3.917603 2.940015 2.165152 3.320229 2.989671 3.534321 4.220571 4.324356 2.874194 4.057852 5.429597 5.910643 6.313624 6.214789 6.371018 1.076937 3.246432 7.367180 7.319230 2.237243 7.071260 8.308641 2.330552 3.142389 4.523649 4.467109 4.386232 4.798150 4.762359 3.486728 6.523606 6.280713 7.375586 5.898100 6.183312 5.446609 7.095430 0.000000 3.531278 6.588604 5.703645 2.763534 3.941607 2.144823 2.139685 4.459492 5.938772 5.014539 4.562288 2.746429 6.690542 5.400725 4.208655 3.539471 5.185007 3.054882 3.248003 1.078319 6.354293 7.066759 3.205858 3.098815 4.275232 4.078471 6.147524 6.545558 5.016457 5.936553 7.730271 6.785498 6.428291 4.896175 4.948001 4.492708 3.089038 4.515481 2.378470 4.022278 4.224412 0.000000 4.650892 3.274780 4.540944 5.551009 5.427421 6.900483 8.513314 5.713558 6.415607 4.751726 4.726740 5.782866 7.434986 3.289922 4.238941 4.875676 2.258191 4.497477 8.046310 7.301605 1.079268 2.179216 8.924025 5.756040 6.070225 6.557725 7.078464 5.835109 5.143510 5.361931 8.077674 7.096453 8.159034 3.204933 4.942903 5.087645 5.901537 2.747455 4.534832 3.626668 8.265134 6.804568 0.000000 5.159767 2.078404 3.834967 6.467770 5.366331 7.424556 9.299215 5.268016 5.287537 4.494254 4.494057 6.292678 6.152662 3.201803 5.155848 6.357466 3.305747 6.393879 8.229567 8.210779 2.243926 1.078029 9.312697 7.840614 8.441595 6.282168 5.969941 4.372759 5.204830 4.531657 6.474211 5.837727 7.112924 4.252619 5.515399 6.720000 7.203650 4.337586 6.175513 5.818470 8.113887 8.055320 2.744690 0.000000 5.607890 8.492130 6.976560 5.437391 5.196426 3.247133 2.158855 5.061787 5.863593 6.622245 5.920965 4.622879 5.930202 7.612712 6.719205 6.648830 8.077542 6.878910 2.197120 3.175213 9.216629 9.396382 1.079188 7.110485 8.342803 4.066444 5.716850 6.904950 6.810744 6.992911 6.749161 6.355107 5.064104 7.618680 6.926951 7.578000 5.840339 7.810777 6.190946 7.857931 2.753657 4.193926 9.943905 10.217849 0.000000 4.433554 7.607589 6.621017 4.573361 5.876479 4.599409 4.228703 6.246319 7.774381 6.674511 5.742724 4.859824 8.446256 6.523659 4.229690 2.847481 5.794796 2.203656 5.713212 3.549686 6.616976 7.633817 5.500312 1.090158 2.090937 6.014404 8.213701 8.189412 6.718047 7.698820 9.522684 8.259126 8.313814 4.796366 4.933787 3.252233 2.596613 4.978543 2.543319 3.092873 6.688175 2.558423 6.662701 8.558153 6.359609 0.000000 6.382833 8.877816 8.389527 6.115958 7.741937 6.760943 6.523340 8.289798 9.792948 8.216410 7.656345 6.737529 10.594205 7.814682 5.878847 4.472656 6.778922 3.505863 7.972711 5.797664 7.395749 8.633106 7.817938 2.114970 1.085714 8.232461 10.236045 10.045039 8.101474 9.295321 11.645789 10.364502 10.577651 6.105524 6.625073 4.419399 4.620882 5.839544 4.113786 3.733925 8.911993 4.736320 7.132252 9.523456 8.679114 2.430568 0.000000 5.723149 7.602827 7.440589 5.715362 7.139560 6.739903 7.059034 7.687407 9.104872 7.348699 6.877954 6.369115 9.995371 6.667692 5.057085 3.904111 5.472978 2.785865 8.064175 6.085220 5.869217 7.167451 8.199222 2.115231 1.087366 7.860063 9.627311 9.167185 7.300461 8.408498 10.993046 9.706512 10.167013 4.972230 5.887715 3.781481 4.480847 4.607950 3.522441 2.463922 8.874263 5.040049 5.463030 8.001175 9.166193 3.072224 1.851089 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2521757 0.2220553 0.1555035 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 688 RedAO= T EigKep= 1.83D-06 NBF= 688 NBsUse= 688 1.00D-06 EigRej= -1.00D+00 NBFU= 688 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 707 707 707 707 707 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1165.29000056163 -1165.29000056 1 1.160438244407e+03 -7.500391472979e+03 2.782658748688e+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. 14865 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 4954521600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 364. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 810000000 NMat= 144 IRICut= 360 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 5.48D-14 1.00D-09 XBig12= 2.34D+02 4.25D+00. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 5.48D-14 1.00D-09 XBig12= 5.45D+01 1.01D+00. 144 vectors produced by pass 2 Test12= 5.48D-14 1.00D-09 XBig12= 4.39D-01 5.31D-02. 144 vectors produced by pass 3 Test12= 5.48D-14 1.00D-09 XBig12= 2.14D-03 4.39D-03. 144 vectors produced by pass 4 Test12= 5.48D-14 1.00D-09 XBig12= 4.46D-06 1.66D-04. 124 vectors produced by pass 5 Test12= 5.48D-14 1.00D-09 XBig12= 8.65D-09 6.17D-06. 39 vectors produced by pass 6 Test12= 5.48D-14 1.00D-09 XBig12= 1.32D-11 2.97D-07. 3 vectors produced by pass 7 Test12= 5.48D-14 1.00D-09 XBig12= 1.90D-14 1.39D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 886 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 322.16 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 356.353 -3.720 343.442 -15.322 9.114 266.698 387.313 -10.297 368.642 -17.806 9.910 295.737 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT182416.600S Wed Jan 12 15:54:48 2022 -1.64804920e+00 -1.30226977e-01 4.18714312e-01 3.56353021e+02 -3.72026700e+00 3.43441946e+02 -1.53217059e+01 9.11359903e+00 2.66698273e+02 -5.0163 -0.0003 0.0005 0.0007 5.6396 9.5828 23.3584 28.7022 39.5236 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.7093 27.6321 39.3395 43.0264 48.4003 61.9459 66.8562 76.0732 84.7092 98.8955 104.7074 120.3575 131.0567 136.9085 147.3568 165.1486 192.1188 213.0874 223.0591 246.3413 250.9613 267.2932 277.8866 304.0867 339.8829 363.4502 381.6844 439.4231 447.4375 473.3975 482.8627 509.5951 560.2722 603.3901 611.2954 639.3457 648.8524 653.0349 669.4382 719.8246 746.0844 754.3855 757.4283 769.0283 774.9585 802.2552 835.2123 843.4727 858.3280 883.8918 886.1279 887.5776 898.8533 901.7165 903.0200 919.5498 923.8140 938.3602 942.5149 960.6926 964.7044 977.4008 1016.4437 1019.2394 1036.5866 1041.1128 1049.7233 1061.6581 1082.8256 1089.3972 1094.1519 1111.4867 1121.7730 1151.7946 1154.5195 1156.4811 1168.2016 1203.5833 1222.4111 1235.2373 1237.5054 1248.3424 1263.6688 1285.5277 1293.6603 1299.8090 1311.6810 1315.5282 1320.1622 1332.3140 1347.0130 1361.1313 1381.0829 1388.6670 1392.8486 1401.4482 1410.1956 1417.3688 1419.4678 1441.0364 1444.5947 1465.0695 1472.0240 1481.4627 1488.7681 1489.1543 1496.3407 1496.6994 1506.7679 1516.3236 1551.0210 1622.9094 1691.8930 1692.9950 1744.8232 3023.8904 3024.3785 3030.4943 3044.8066 3051.7107 3059.0904 3076.6432 3078.3224 3093.5849 3103.1783 3105.1833 3107.3664 3108.0349 3117.1284 3122.0734 3151.0480 3198.0543 3238.4412 3242.5920 3258.1998 3266.9205 3271.4476 3279.5000 4.9575 4.7760 5.0924 4.0768 4.9351 5.2501 4.5212 5.3886 4.2251 2.8292 4.8916 3.0761 4.7233 2.8110 3.4289 2.1353 4.8261 2.3548 5.3685 5.1311 2.0532 2.0883 4.2626 3.1899 3.9793 4.2435 4.4717 2.4536 2.1330 3.0577 5.3877 3.4489 5.3416 4.8582 2.9288 4.3901 1.5343 4.6721 3.4258 3.0136 2.0965 1.2030 2.0226 1.3134 6.0993 2.1955 2.4921 1.3935 1.3987 1.6181 1.5929 2.2280 1.5644 4.1080 3.1946 6.4606 3.0760 3.5659 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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/CONF50/op #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction pefurazoate CONF50 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2392.0634970429 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 -0.0614846349 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 4.063574 0.000000 2.252086 3.122034 0.000000 3.630135 4.700943 5.135887 0.000000 2.816765 3.429082 3.464227 2.291391 0.000000 3.221912 5.649596 4.857258 2.283699 2.371999 0.000000 4.438740 7.690103 6.325259 4.103679 4.543224 2.218771 0.000000 2.357855 3.589886 2.452266 3.585092 1.483003 2.884609 4.692938 0.000000 3.714021 3.677853 2.873672 4.802018 2.514147 4.167970 5.940590 1.529727 0.000000 3.672726 2.439980 3.811820 2.730665 1.482302 3.712065 5.913808 2.531480 3.013117 0.000000 1.333195 3.295247 1.211046 4.065937 2.475057 3.650775 5.175264 1.541968 2.560489 3.168943 0.000000 2.964485 4.446323 4.356261 1.221378 1.362327 1.429341 3.578179 2.493399 3.753969 2.411021 3.214436 0.000000 4.317606 4.880911 3.232054 6.059449 3.841715 4.979367 6.338693 2.537346 1.530923 4.521443 3.188319 4.917843 0.000000 3.448763 1.374349 3.343263 3.360634 2.497531 4.570371 6.637108 3.127696 3.682324 1.492669 3.017394 3.263378 5.051688 0.000000 1.458709 4.612868 2.718780 4.646462 4.176723 4.486943 5.350622 3.736993 4.949300 4.790586 2.393440 4.233542 5.400775 4.170879 0.000000 2.392799 5.756984 4.191233 4.652162 4.868503 4.539423 4.934736 4.719128 6.106695 5.577184 3.645854 4.487546 6.607794 5.057063 1.515076 0.000000 3.445143 2.234841 3.782886 3.435285 3.330837 4.917022 6.770381 3.977178 4.815301 2.626233 3.468187 3.658794 6.076628 1.361651 3.756384 4.398158 0.000000 2.970164 5.629604 4.894204 3.810228 4.681700 4.346230 4.951495 5.003388 6.455267 5.188239 4.193419 4.047426 7.253425 4.679409 2.550139 1.538193 3.807851 0.000000 4.072183 6.402392 5.355752 3.516598 3.031722 1.391563 2.260548 3.160531 4.089788 4.431446 4.225049 2.548573 4.613124 5.484462 5.402330 5.584601 6.050753 5.616828 0.000000 3.556722 6.603921 5.559736 2.876461 3.584477 1.374177 1.309939 3.980060 5.367986 4.849400 4.371510 2.472645 6.026866 5.475544 4.506082 4.118406 5.523626 3.898311 2.221298 0.000000 4.079922 2.234218 3.842023 4.850870 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2.528220 4.663949 3.080844 3.819251 2.088779 2.423041 3.883494 1.088141 2.137148 3.424326 2.098786 2.619840 2.624017 4.118449 3.923103 4.709731 4.833610 5.119340 2.383735 3.415240 5.706531 5.579340 3.353461 6.169649 7.445147 0.000000 4.482000 4.182647 3.922737 4.784059 2.602477 4.173036 6.004685 2.133521 1.093757 3.026933 3.470517 3.770236 2.159250 4.051319 5.815714 6.849415 5.278906 7.035700 3.916612 5.485249 6.041122 5.448374 5.173738 8.213574 9.382326 2.562756 0.000000 3.995675 2.878648 2.686411 5.129984 2.900868 4.923360 6.815566 2.162802 1.092027 2.876282 2.729988 4.245151 2.161956 3.232951 5.055914 6.332449 4.430277 6.631088 5.041529 6.108497 4.828132 4.014147 6.244332 7.992160 9.086614 3.034208 1.763058 0.000000 4.400999 3.221250 4.845069 2.377810 2.079923 3.842117 6.020100 3.418614 3.954658 1.087717 4.119532 2.478078 5.468027 2.131156 5.486031 6.050876 2.947054 5.404946 4.632442 4.916586 4.191317 4.264207 5.870146 6.429197 7.259362 4.156819 3.760782 3.889686 0.000000 4.370106 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5.643471 7.261425 6.719627 4.822584 8.494202 9.780485 2.449416 2.505313 3.076692 5.850226 4.725261 1.768845 1.771331 0.000000 2.077413 3.995745 2.675783 4.829991 4.362254 5.113493 6.236322 4.059888 5.128881 4.632126 2.646223 4.567718 5.725022 3.703321 1.092418 2.178734 3.114276 2.783418 6.109998 5.267067 3.055597 3.628153 6.697833 4.217865 5.068666 4.501627 6.009470 5.004396 5.328669 5.343242 6.622335 5.177196 6.179222 0.000000 2.077510 5.168810 2.696718 5.588136 4.837889 5.108018 5.767584 4.086626 5.119716 5.528336 2.676721 5.025203 5.262751 4.943573 1.092023 2.172436 4.669108 3.504136 5.818173 5.118982 4.727407 5.030176 6.165124 4.689198 5.722224 4.158355 6.078237 5.249737 6.325736 6.124112 6.217812 4.547744 5.518390 1.778035 0.000000 3.332668 6.428414 4.811946 5.676913 5.908031 5.623263 5.857792 5.689597 7.008221 6.528794 4.480374 5.570215 7.417152 5.853978 2.122164 1.095127 5.068488 2.168300 6.639905 5.126287 5.233069 6.074358 6.736472 2.822038 3.588058 5.699322 7.814076 7.162703 7.017154 7.393511 8.432528 6.849327 7.561898 2.540339 2.443807 0.000000 2.598066 6.422283 4.564051 4.777948 4.985045 4.182141 4.146187 4.745281 6.165610 5.937374 3.877254 4.478054 6.525896 5.665942 2.137250 1.095474 5.180531 2.175428 5.077049 3.555262 5.738438 6.442004 5.029760 2.716042 3.919386 4.483603 6.854601 6.568536 6.397574 6.789812 7.602418 6.114223 6.457253 3.066531 2.501492 1.759002 0.000000 3.521826 3.273354 4.435569 2.884762 3.491546 4.600168 6.300872 4.336257 5.397779 3.030766 3.897777 3.398985 6.662712 2.174410 3.791303 4.052626 1.078021 3.134278 5.867097 5.008097 2.259362 3.282660 6.743893 4.278230 4.849535 5.027993 5.787733 5.188738 3.072086 4.012004 7.458460 6.634471 7.122390 3.302667 4.825418 4.749820 4.802777 0.000000 2.578411 5.085815 4.589532 2.721832 3.720573 3.403359 4.331227 4.240067 5.712158 4.271305 3.709279 2.986788 6.636472 3.983562 2.731535 2.155762 3.301917 1.095158 4.735773 3.139263 4.258852 5.196415 5.148945 2.125890 3.205465 4.379350 6.179848 5.941696 4.419597 5.309987 7.647303 6.509915 6.751373 2.998048 3.761753 3.060407 2.555534 2.581950 0.000000 3.439551 5.309066 4.998308 4.198890 5.032049 5.128472 5.974182 5.414344 6.764504 5.238620 4.485627 4.565735 7.648552 4.456555 2.828661 2.167126 3.352378 1.095133 6.435766 4.852563 3.780344 4.955496 6.840278 2.141421 2.651297 5.722993 7.376601 6.765794 5.440483 6.242600 8.614945 7.336233 7.926526 2.625579 3.804472 2.476899 3.074207 2.698525 1.759454 0.000000 4.494397 6.216277 5.354468 3.917603 2.940015 2.165152 3.320229 2.989671 3.534321 4.220571 4.324356 2.874194 4.057852 5.429597 5.910643 6.313624 6.214789 6.371018 1.076937 3.246432 7.367180 7.319230 2.237243 7.071260 8.308641 2.330552 3.142389 4.523649 4.467109 4.386232 4.798150 4.762359 3.486728 6.523606 6.280713 7.375586 5.898100 6.183312 5.446609 7.095430 0.000000 3.531278 6.588604 5.703645 2.763534 3.941607 2.144823 2.139685 4.459492 5.938772 5.014539 4.562288 2.746429 6.690542 5.400725 4.208655 3.539471 5.185007 3.054882 3.248003 1.078319 6.354293 7.066759 3.205858 3.098815 4.275232 4.078471 6.147524 6.545558 5.016457 5.936553 7.730271 6.785498 6.428291 4.896175 4.948001 4.492708 3.089038 4.515481 2.378470 4.022278 4.224412 0.000000 4.650892 3.274780 4.540944 5.551009 5.427421 6.900483 8.513314 5.713558 6.415607 4.751726 4.726740 5.782866 7.434986 3.289922 4.238941 4.875676 2.258191 4.497477 8.046310 7.301605 1.079268 2.179216 8.924025 5.756040 6.070225 6.557725 7.078464 5.835109 5.143510 5.361931 8.077674 7.096453 8.159034 3.204933 4.942903 5.087645 5.901537 2.747455 4.534832 3.626668 8.265134 6.804568 0.000000 5.159767 2.078404 3.834967 6.467770 5.366331 7.424556 9.299215 5.268016 5.287537 4.494254 4.494057 6.292678 6.152662 3.201803 5.155848 6.357466 3.305747 6.393879 8.229567 8.210779 2.243926 1.078029 9.312697 7.840614 8.441595 6.282168 5.969941 4.372759 5.204830 4.531657 6.474211 5.837727 7.112924 4.252619 5.515399 6.720000 7.203650 4.337586 6.175513 5.818470 8.113887 8.055320 2.744690 0.000000 5.607890 8.492130 6.976560 5.437391 5.196426 3.247133 2.158855 5.061787 5.863593 6.622245 5.920965 4.622879 5.930202 7.612712 6.719205 6.648830 8.077542 6.878910 2.197120 3.175213 9.216629 9.396382 1.079188 7.110485 8.342803 4.066444 5.716850 6.904950 6.810744 6.992911 6.749161 6.355107 5.064104 7.618680 6.926951 7.578000 5.840339 7.810777 6.190946 7.857931 2.753657 4.193926 9.943905 10.217849 0.000000 4.433554 7.607589 6.621017 4.573361 5.876479 4.599409 4.228703 6.246319 7.774381 6.674511 5.742724 4.859824 8.446256 6.523659 4.229690 2.847481 5.794796 2.203656 5.713212 3.549686 6.616976 7.633817 5.500312 1.090158 2.090937 6.014404 8.213701 8.189412 6.718047 7.698820 9.522684 8.259126 8.313814 4.796366 4.933787 3.252233 2.596613 4.978543 2.543319 3.092873 6.688175 2.558423 6.662701 8.558153 6.359609 0.000000 6.382833 8.877816 8.389527 6.115958 7.741937 6.760943 6.523340 8.289798 9.792948 8.216410 7.656345 6.737529 10.594205 7.814682 5.878847 4.472656 6.778922 3.505863 7.972711 5.797664 7.395749 8.633106 7.817938 2.114970 1.085714 8.232461 10.236045 10.045039 8.101474 9.295321 11.645789 10.364502 10.577651 6.105524 6.625073 4.419399 4.620882 5.839544 4.113786 3.733925 8.911993 4.736320 7.132252 9.523456 8.679114 2.430568 0.000000 5.723149 7.602827 7.440589 5.715362 7.139560 6.739903 7.059034 7.687407 9.104872 7.348699 6.877954 6.369115 9.995371 6.667692 5.057085 3.904111 5.472978 2.785865 8.064175 6.085220 5.869217 7.167451 8.199222 2.115231 1.087366 7.860063 9.627311 9.167185 7.300461 8.408498 10.993046 9.706512 10.167013 4.972230 5.887715 3.781481 4.480847 4.607950 3.522441 2.463922 8.874263 5.040049 5.463030 8.001175 9.166193 3.072224 1.851089 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2521757 0.2220553 0.1555035 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 688 RedAO= T EigKep= 1.83D-06 NBF= 688 NBsUse= 688 1.00D-06 EigRej= -1.00D+00 NBFU= 688 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 707 707 707 707 707 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1165.29000056156 -1165.29000056 1 1.160438245079e+03 -7.500391475513e+03 2.782658750550e+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. PT1556.700S Wed Jan 12 15:55:50 2022 GINC-BELVIS5 PAULAPLA 12-Jan-2022 0 Wavefunction pefurazoate CONF50 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1165.2900006 RMSD=5.317e-09 Dipole=-1.4025456,0.4371558,0.8660835 Quadrupole=-12.874139,19.3059289,-6.4317899,0.0967403,6.2193036,4.7574304 PG=C01 [X(C18H23N3O4)] 0 0.1637840004 -0.7880595428 1.021083358 0 -3.5769854499 0.230997684 -0.1957975025 0 -1.690529924 -0.3522084556 2.2225186967 0 0.6318853139 0.7935910497 -2.2126666882 0 -0.4357995578 1.5975023034 -0.3514173037 0 1.9300812838 1.464506666 -0.4577195765 0 4.0627978728 1.0823203319 0.0201922962 0 -0.480831999 1.477538732 1.1260399468 0 -1.4370440704 2.4759880657 1.7808840762 0 -1.7290986697 1.5600136092 -1.0747365955 0 -0.7735105633 0.0164840186 1.5226794988 0 0.6612650646 1.2451008385 -1.0781891743 0 -1.1452602194 2.6553377261 3.2730033097 0 -2.4465596107 0.2547269826 -0.9770837797 0 0.0437886257 -2.2194375304 1.2752284973 0 1.1959345521 -2.8974831391 0.562297779 0 -2.2074009955 -0.9918840719 -1.469890504 0 1.1197883415 -2.7747886613 -0.9691023132 0 2.3690046765 2.5555388755 0.2862168272 0 3.0035419289 0.6175582937 -0.594555023 0 -3.2434669168 -1.8416445126 -0.960421713 0 -4.0435404865 -1.0518823156 -0.1964468825 0 3.6788859408 2.2986160693 0.5651041129 0 2.3460177041 -3.314976589 -1.6443741282 0 2.365153692 -4.3182988441 -2.5213311292 0 0.5218377954 1.6677288752 1.5035751341 0 -1.3196996765 3.4341773137 1.2666785888 0 -2.4703694474 2.1518038137 1.6406450206 0 -1.5200315775 1.8003909805 -2.114754638 0 -2.3648325398 2.3476844098 -0.6733287432 0 -1.8407383553 3.3759256003 3.7114081187 0 -1.2521321133 1.7146097023 3.8180835086 0 -0.1287165032 3.0289292689 3.4332252631 0 -0.9280276224 -2.551464759 0.9027927168 0 0.0835358801 -2.3788990321 2.3548145258 0 1.189082321 -3.9544139434 0.848921172 0 2.1374326385 -2.4751828012 0.9301400449 0 -1.3825395138 -1.2686058796 -2.1064105553 0 1.0049173751 -1.717864913 -1.2319497153 0 0.2271065083 -3.2926558309 -1.3355028945 0 1.7287113278 3.3933606926 0.5050131592 0 2.9219434185 -0.3135105207 -1.1323517085 0 -3.3727356251 -2.8979046641 -1.1404842696 0 -4.9367131281 -1.2317434155 0.3797807544 0 4.3717293436 2.9177451511 1.1140068305 0 3.2856802664 -2.8346862959 -1.3708782787 0 3.290334002 -4.6614735183 -2.9741526972 0 1.4533297466 -4.8296900288 -2.820364867 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/CONF50/op #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=25/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum pefurazoate CONF50 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2392.0634970429 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 -0.0614846349 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 4.063574 0.000000 2.252086 3.122034 0.000000 3.630135 4.700943 5.135887 0.000000 2.816765 3.429082 3.464227 2.291391 0.000000 3.221912 5.649596 4.857258 2.283699 2.371999 0.000000 4.438740 7.690103 6.325259 4.103679 4.543224 2.218771 0.000000 2.357855 3.589886 2.452266 3.585092 1.483003 2.884609 4.692938 0.000000 3.714021 3.677853 2.873672 4.802018 2.514147 4.167970 5.940590 1.529727 0.000000 3.672726 2.439980 3.811820 2.730665 1.482302 3.712065 5.913808 2.531480 3.013117 0.000000 1.333195 3.295247 1.211046 4.065937 2.475057 3.650775 5.175264 1.541968 2.560489 3.168943 0.000000 2.964485 4.446323 4.356261 1.221378 1.362327 1.429341 3.578179 2.493399 3.753969 2.411021 3.214436 0.000000 4.317606 4.880911 3.232054 6.059449 3.841715 4.979367 6.338693 2.537346 1.530923 4.521443 3.188319 4.917843 0.000000 3.448763 1.374349 3.343263 3.360634 2.497531 4.570371 6.637108 3.127696 3.682324 1.492669 3.017394 3.263378 5.051688 0.000000 1.458709 4.612868 2.718780 4.646462 4.176723 4.486943 5.350622 3.736993 4.949300 4.790586 2.393440 4.233542 5.400775 4.170879 0.000000 2.392799 5.756984 4.191233 4.652162 4.868503 4.539423 4.934736 4.719128 6.106695 5.577184 3.645854 4.487546 6.607794 5.057063 1.515076 0.000000 3.445143 2.234841 3.782886 3.435285 3.330837 4.917022 6.770381 3.977178 4.815301 2.626233 3.468187 3.658794 6.076628 1.361651 3.756384 4.398158 0.000000 2.970164 5.629604 4.894204 3.810228 4.681700 4.346230 4.951495 5.003388 6.455267 5.188239 4.193419 4.047426 7.253425 4.679409 2.550139 1.538193 3.807851 0.000000 4.072183 6.402392 5.355752 3.516598 3.031722 1.391563 2.260548 3.160531 4.089788 4.431446 4.225049 2.548573 4.613124 5.484462 5.402330 5.584601 6.050753 5.616828 0.000000 3.556722 6.603921 5.559736 2.876461 3.584477 1.374177 1.309939 3.980060 5.367986 4.849400 4.371510 2.472645 6.026866 5.475544 4.506082 4.118406 5.523626 3.898311 2.221298 0.000000 4.079922 2.234218 3.842023 4.850870 4.481251 6.160272 7.930490 4.796087 5.424009 3.725273 3.964734 4.978835 6.522822 2.242791 3.993358 4.810588 1.433556 4.461931 7.238036 6.723590 0.000000 4.387888 1.365084 3.446389 5.415766 4.478733 6.487267 8.385373 4.565067 4.811396 3.598616 3.845764 5.309312 5.846417 2.206121 4.498363 5.606606 2.235322 5.497760 7.373411 7.253061 1.359228 0.000000 4.700152 7.582987 6.213254 4.389228 4.273431 2.190941 1.386972 4.276923 5.261399 5.699202 5.094007 3.593931 5.543677 6.639044 5.842176 5.758863 7.043931 5.885763 1.363663 2.151012 8.209017 8.452317 0.000000 4.272250 7.053671 6.326498 4.487932 5.791605 4.942126 5.005431 6.215664 7.718758 6.379388 5.555206 4.894207 8.486123 6.013057 3.876151 2.523171 5.114765 1.500478 6.179859 4.123019 5.820725 6.931417 6.178248 0.000000 5.464185 7.836659 7.394765 5.406562 6.895692 6.155373 6.205483 7.415840 8.895398 7.308221 6.707874 5.994774 9.722599 6.815413 4.920144 3.590899 5.751419 2.518486 7.425092 5.336918 6.326680 7.559492 7.418594 1.332695 0.000000 2.528220 4.663949 3.080844 3.819251 2.088779 2.423041 3.883494 1.088141 2.137148 3.424326 2.098786 2.619840 2.624017 4.118449 3.923103 4.709731 4.833610 5.119340 2.383735 3.415240 5.706531 5.579340 3.353461 6.169649 7.445147 0.000000 4.482000 4.182647 3.922737 4.784059 2.602477 4.173036 6.004685 2.133521 1.093757 3.026933 3.470517 3.770236 2.159250 4.051319 5.815714 6.849415 5.278906 7.035700 3.916612 5.485249 6.041122 5.448374 5.173738 8.213574 9.382326 2.562756 0.000000 3.995675 2.878648 2.686411 5.129984 2.900868 4.923360 6.815566 2.162802 1.092027 2.876282 2.729988 4.245151 2.161956 3.232951 5.055914 6.332449 4.430277 6.631088 5.041529 6.108497 4.828132 4.014147 6.244332 7.992160 9.086614 3.034208 1.763058 0.000000 4.400999 3.221250 4.845069 2.377810 2.079923 3.842117 6.020100 3.418614 3.954658 1.087717 4.119532 2.478078 5.468027 2.131156 5.486031 6.050876 2.947054 5.404946 4.632442 4.916586 4.191317 4.264207 5.870146 6.429197 7.259362 4.156819 3.760782 3.889686 0.000000 4.370106 2.485501 4.016222 3.710133 2.094652 4.390077 6.587606 2.746696 2.626864 1.088904 3.576207 3.246054 4.141925 2.116463 5.518780 6.458918 3.436861 6.202402 4.834578 5.640832 4.290093 3.821326 6.169494 7.429722 8.379929 3.678874 2.456908 2.324647 1.758103 0.000000 5.347404 5.307672 4.017255 6.919319 4.652225 5.937527 7.330582 3.483869 2.167898 5.120272 4.149139 5.808673 1.093223 5.664879 6.387057 7.648133 6.786609 8.276665 5.488798 7.043931 7.142596 6.303106 6.444073 9.538422 10.758144 3.657079 2.500315 2.486558 6.043950 4.534079 0.000000 4.011406 4.870040 2.647595 6.384962 4.250276 5.335872 6.562945 2.810375 2.182675 4.918443 2.895097 5.277785 1.092476 5.152819 4.860273 6.153419 6.016670 6.978385 5.127755 6.227814 6.280643 5.617997 5.936150 8.251173 9.469367 2.916525 3.077523 2.533077 5.939503 4.670297 1.765731 0.000000 4.524753 5.734875 3.916269 6.119751 4.057931 4.671779 5.745161 2.802481 2.178921 5.004064 3.625020 4.915178 1.094807 5.702580 5.677329 6.717089 6.672961 7.390696 4.045537 5.643471 7.261425 6.719627 4.822584 8.494202 9.780485 2.449416 2.505313 3.076692 5.850226 4.725261 1.768845 1.771331 0.000000 2.077413 3.995745 2.675783 4.829991 4.362254 5.113493 6.236322 4.059888 5.128881 4.632126 2.646223 4.567718 5.725022 3.703321 1.092418 2.178734 3.114276 2.783418 6.109998 5.267067 3.055597 3.628153 6.697833 4.217865 5.068666 4.501627 6.009470 5.004396 5.328669 5.343242 6.622335 5.177196 6.179222 0.000000 2.077510 5.168810 2.696718 5.588136 4.837889 5.108018 5.767584 4.086626 5.119716 5.528336 2.676721 5.025203 5.262751 4.943573 1.092023 2.172436 4.669108 3.504136 5.818173 5.118982 4.727407 5.030176 6.165124 4.689198 5.722224 4.158355 6.078237 5.249737 6.325736 6.124112 6.217812 4.547744 5.518390 1.778035 0.000000 3.332668 6.428414 4.811946 5.676913 5.908031 5.623263 5.857792 5.689597 7.008221 6.528794 4.480374 5.570215 7.417152 5.853978 2.122164 1.095127 5.068488 2.168300 6.639905 5.126287 5.233069 6.074358 6.736472 2.822038 3.588058 5.699322 7.814076 7.162703 7.017154 7.393511 8.432528 6.849327 7.561898 2.540339 2.443807 0.000000 2.598066 6.422283 4.564051 4.777948 4.985045 4.182141 4.146187 4.745281 6.165610 5.937374 3.877254 4.478054 6.525896 5.665942 2.137250 1.095474 5.180531 2.175428 5.077049 3.555262 5.738438 6.442004 5.029760 2.716042 3.919386 4.483603 6.854601 6.568536 6.397574 6.789812 7.602418 6.114223 6.457253 3.066531 2.501492 1.759002 0.000000 3.521826 3.273354 4.435569 2.884762 3.491546 4.600168 6.300872 4.336257 5.397779 3.030766 3.897777 3.398985 6.662712 2.174410 3.791303 4.052626 1.078021 3.134278 5.867097 5.008097 2.259362 3.282660 6.743893 4.278230 4.849535 5.027993 5.787733 5.188738 3.072086 4.012004 7.458460 6.634471 7.122390 3.302667 4.825418 4.749820 4.802777 0.000000 2.578411 5.085815 4.589532 2.721832 3.720573 3.403359 4.331227 4.240067 5.712158 4.271305 3.709279 2.986788 6.636472 3.983562 2.731535 2.155762 3.301917 1.095158 4.735773 3.139263 4.258852 5.196415 5.148945 2.125890 3.205465 4.379350 6.179848 5.941696 4.419597 5.309987 7.647303 6.509915 6.751373 2.998048 3.761753 3.060407 2.555534 2.581950 0.000000 3.439551 5.309066 4.998308 4.198890 5.032049 5.128472 5.974182 5.414344 6.764504 5.238620 4.485627 4.565735 7.648552 4.456555 2.828661 2.167126 3.352378 1.095133 6.435766 4.852563 3.780344 4.955496 6.840278 2.141421 2.651297 5.722993 7.376601 6.765794 5.440483 6.242600 8.614945 7.336233 7.926526 2.625579 3.804472 2.476899 3.074207 2.698525 1.759454 0.000000 4.494397 6.216277 5.354468 3.917603 2.940015 2.165152 3.320229 2.989671 3.534321 4.220571 4.324356 2.874194 4.057852 5.429597 5.910643 6.313624 6.214789 6.371018 1.076937 3.246432 7.367180 7.319230 2.237243 7.071260 8.308641 2.330552 3.142389 4.523649 4.467109 4.386232 4.798150 4.762359 3.486728 6.523606 6.280713 7.375586 5.898100 6.183312 5.446609 7.095430 0.000000 3.531278 6.588604 5.703645 2.763534 3.941607 2.144823 2.139685 4.459492 5.938772 5.014539 4.562288 2.746429 6.690542 5.400725 4.208655 3.539471 5.185007 3.054882 3.248003 1.078319 6.354293 7.066759 3.205858 3.098815 4.275232 4.078471 6.147524 6.545558 5.016457 5.936553 7.730271 6.785498 6.428291 4.896175 4.948001 4.492708 3.089038 4.515481 2.378470 4.022278 4.224412 0.000000 4.650892 3.274780 4.540944 5.551009 5.427421 6.900483 8.513314 5.713558 6.415607 4.751726 4.726740 5.782866 7.434986 3.289922 4.238941 4.875676 2.258191 4.497477 8.046310 7.301605 1.079268 2.179216 8.924025 5.756040 6.070225 6.557725 7.078464 5.835109 5.143510 5.361931 8.077674 7.096453 8.159034 3.204933 4.942903 5.087645 5.901537 2.747455 4.534832 3.626668 8.265134 6.804568 0.000000 5.159767 2.078404 3.834967 6.467770 5.366331 7.424556 9.299215 5.268016 5.287537 4.494254 4.494057 6.292678 6.152662 3.201803 5.155848 6.357466 3.305747 6.393879 8.229567 8.210779 2.243926 1.078029 9.312697 7.840614 8.441595 6.282168 5.969941 4.372759 5.204830 4.531657 6.474211 5.837727 7.112924 4.252619 5.515399 6.720000 7.203650 4.337586 6.175513 5.818470 8.113887 8.055320 2.744690 0.000000 5.607890 8.492130 6.976560 5.437391 5.196426 3.247133 2.158855 5.061787 5.863593 6.622245 5.920965 4.622879 5.930202 7.612712 6.719205 6.648830 8.077542 6.878910 2.197120 3.175213 9.216629 9.396382 1.079188 7.110485 8.342803 4.066444 5.716850 6.904950 6.810744 6.992911 6.749161 6.355107 5.064104 7.618680 6.926951 7.578000 5.840339 7.810777 6.190946 7.857931 2.753657 4.193926 9.943905 10.217849 0.000000 4.433554 7.607589 6.621017 4.573361 5.876479 4.599409 4.228703 6.246319 7.774381 6.674511 5.742724 4.859824 8.446256 6.523659 4.229690 2.847481 5.794796 2.203656 5.713212 3.549686 6.616976 7.633817 5.500312 1.090158 2.090937 6.014404 8.213701 8.189412 6.718047 7.698820 9.522684 8.259126 8.313814 4.796366 4.933787 3.252233 2.596613 4.978543 2.543319 3.092873 6.688175 2.558423 6.662701 8.558153 6.359609 0.000000 6.382833 8.877816 8.389527 6.115958 7.741937 6.760943 6.523340 8.289798 9.792948 8.216410 7.656345 6.737529 10.594205 7.814682 5.878847 4.472656 6.778922 3.505863 7.972711 5.797664 7.395749 8.633106 7.817938 2.114970 1.085714 8.232461 10.236045 10.045039 8.101474 9.295321 11.645789 10.364502 10.577651 6.105524 6.625073 4.419399 4.620882 5.839544 4.113786 3.733925 8.911993 4.736320 7.132252 9.523456 8.679114 2.430568 0.000000 5.723149 7.602827 7.440589 5.715362 7.139560 6.739903 7.059034 7.687407 9.104872 7.348699 6.877954 6.369115 9.995371 6.667692 5.057085 3.904111 5.472978 2.785865 8.064175 6.085220 5.869217 7.167451 8.199222 2.115231 1.087366 7.860063 9.627311 9.167185 7.300461 8.408498 10.993046 9.706512 10.167013 4.972230 5.887715 3.781481 4.480847 4.607950 3.522441 2.463922 8.874263 5.040049 5.463030 8.001175 9.166193 3.072224 1.851089 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2521757 0.2220553 0.1555035 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 688 RedAO= T EigKep= 1.83D-06 NBF= 688 NBsUse= 688 1.00D-06 EigRej= -1.00D+00 NBFU= 688 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 707 707 707 707 707 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1165.29000056156 -1165.29000056 1 1.160438245079e+03 -7.500391475513e+03 2.782658750550e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4954521600 LenX= 4953476932 LenY= 4952967850 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 4.5822 270.58 0.0447 0.000 92 93 0.70042 -1165.12160835 2 Singlet-A 4.9338 251.30 0.0350 0.000 91 93 0.69068 3 Singlet-A 5.2008 238.40 0.0689 0.000 89 93 0.55293 89 94 0.17142 89 95 -0.12137 90 93 -0.19520 92 94 0.23223 4 Singlet-A 5.3522 231.65 0.0448 0.000 89 93 -0.17931 90 93 0.16182 92 94 0.60654 92 95 -0.22369 5 Singlet-A 5.4346 228.14 0.0027 0.000 89 93 0.21749 90 93 0.65676 6 Singlet-A 5.5815 222.13 0.0059 0.000 83 93 -0.13724 84 93 0.12879 85 93 -0.20724 86 93 0.14614 87 93 0.53433 89 93 -0.12037 89 94 0.13613 91 94 -0.15096 7 Singlet-A 5.7523 215.54 0.2794 0.000 85 93 0.10688 87 93 0.16085 88 93 -0.11098 89 94 -0.14493 89 95 0.13277 92 94 0.20938 92 95 0.52306 92 96 -0.12744 92 97 0.13322 8 Singlet-A 5.7835 214.37 0.0285 0.000 87 93 0.19939 91 94 0.64299 9 Singlet-A 5.8339 212.52 0.0100 0.000 86 93 0.12557 87 93 -0.10403 89 94 0.11386 92 96 -0.13781 92 97 0.55191 92 98 0.25912 92 100 -0.12813 10 Singlet-A 5.8721 211.14 0.0216 0.000 86 93 0.41466 87 93 -0.18023 89 93 -0.12341 89 94 0.24271 91 94 0.16119 92 95 0.30099 92 97 -0.16524 PT66409.300S Wed Jan 12 16:35:33 2022 GINC-BELVIS5 PAULAPLA 12-Jan-2022 0 Electronic spectrum pefurazoate CONF50 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1165.2900006 RMSD=5.444e-09 PG=C01 [X(C18H23N3O4)] 0 0.1637840004 -0.7880595428 1.021083358 0 -3.5769854499 0.230997684 -0.1957975025 0 -1.690529924 -0.3522084556 2.2225186967 0 0.6318853139 0.7935910497 -2.2126666882 0 -0.4357995578 1.5975023034 -0.3514173037 0 1.9300812838 1.464506666 -0.4577195765 0 4.0627978728 1.0823203319 0.0201922962 0 -0.480831999 1.477538732 1.1260399468 0 -1.4370440704 2.4759880657 1.7808840762 0 -1.7290986697 1.5600136092 -1.0747365955 0 -0.7735105633 0.0164840186 1.5226794988 0 0.6612650646 1.2451008385 -1.0781891743 0 -1.1452602194 2.6553377261 3.2730033097 0 -2.4465596107 0.2547269826 -0.9770837797 0 0.0437886257 -2.2194375304 1.2752284973 0 1.1959345521 -2.8974831391 0.562297779 0 -2.2074009955 -0.9918840719 -1.469890504 0 1.1197883415 -2.7747886613 -0.9691023132 0 2.3690046765 2.5555388755 0.2862168272 0 3.0035419289 0.6175582937 -0.594555023 0 -3.2434669168 -1.8416445126 -0.960421713 0 -4.0435404865 -1.0518823156 -0.1964468825 0 3.6788859408 2.2986160693 0.5651041129 0 2.3460177041 -3.314976589 -1.6443741282 0 2.365153692 -4.3182988441 -2.5213311292 0 0.5218377954 1.6677288752 1.5035751341 0 -1.3196996765 3.4341773137 1.2666785888 0 -2.4703694474 2.1518038137 1.6406450206 0 -1.5200315775 1.8003909805 -2.114754638 0 -2.3648325398 2.3476844098 -0.6733287432 0 -1.8407383553 3.3759256003 3.7114081187 0 -1.2521321133 1.7146097023 3.8180835086 0 -0.1287165032 3.0289292689 3.4332252631 0 -0.9280276224 -2.551464759 0.9027927168 0 0.0835358801 -2.3788990321 2.3548145258 0 1.189082321 -3.9544139434 0.848921172 0 2.1374326385 -2.4751828012 0.9301400449 0 -1.3825395138 -1.2686058796 -2.1064105553 0 1.0049173751 -1.717864913 -1.2319497153 0 0.2271065083 -3.2926558309 -1.3355028945 0 1.7287113278 3.3933606926 0.5050131592 0 2.9219434185 -0.3135105207 -1.1323517085 0 -3.3727356251 -2.8979046641 -1.1404842696 0 -4.9367131281 -1.2317434155 0.3797807544 0 4.3717293436 2.9177451511 1.1140068305 0 3.2856802664 -2.8346862959 -1.3708782787 0 3.290334002 -4.6614735183 -2.9741526972 0 1.4533297466 -4.8296900288 -2.820364867 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/CONF50/op #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-O 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point pefurazoate CONF50 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1332 A 1182 A 1182 1703 1332 92 92 2392.0634970429 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 -0.0614846349 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 4.063574 0.000000 2.252086 3.122034 0.000000 3.630135 4.700943 5.135887 0.000000 2.816765 3.429082 3.464227 2.291391 0.000000 3.221912 5.649596 4.857258 2.283699 2.371999 0.000000 4.438740 7.690103 6.325259 4.103679 4.543224 2.218771 0.000000 2.357855 3.589886 2.452266 3.585092 1.483003 2.884609 4.692938 0.000000 3.714021 3.677853 2.873672 4.802018 2.514147 4.167970 5.940590 1.529727 0.000000 3.672726 2.439980 3.811820 2.730665 1.482302 3.712065 5.913808 2.531480 3.013117 0.000000 1.333195 3.295247 1.211046 4.065937 2.475057 3.650775 5.175264 1.541968 2.560489 3.168943 0.000000 2.964485 4.446323 4.356261 1.221378 1.362327 1.429341 3.578179 2.493399 3.753969 2.411021 3.214436 0.000000 4.317606 4.880911 3.232054 6.059449 3.841715 4.979367 6.338693 2.537346 1.530923 4.521443 3.188319 4.917843 0.000000 3.448763 1.374349 3.343263 3.360634 2.497531 4.570371 6.637108 3.127696 3.682324 1.492669 3.017394 3.263378 5.051688 0.000000 1.458709 4.612868 2.718780 4.646462 4.176723 4.486943 5.350622 3.736993 4.949300 4.790586 2.393440 4.233542 5.400775 4.170879 0.000000 2.392799 5.756984 4.191233 4.652162 4.868503 4.539423 4.934736 4.719128 6.106695 5.577184 3.645854 4.487546 6.607794 5.057063 1.515076 0.000000 3.445143 2.234841 3.782886 3.435285 3.330837 4.917022 6.770381 3.977178 4.815301 2.626233 3.468187 3.658794 6.076628 1.361651 3.756384 4.398158 0.000000 2.970164 5.629604 4.894204 3.810228 4.681700 4.346230 4.951495 5.003388 6.455267 5.188239 4.193419 4.047426 7.253425 4.679409 2.550139 1.538193 3.807851 0.000000 4.072183 6.402392 5.355752 3.516598 3.031722 1.391563 2.260548 3.160531 4.089788 4.431446 4.225049 2.548573 4.613124 5.484462 5.402330 5.584601 6.050753 5.616828 0.000000 3.556722 6.603921 5.559736 2.876461 3.584477 1.374177 1.309939 3.980060 5.367986 4.849400 4.371510 2.472645 6.026866 5.475544 4.506082 4.118406 5.523626 3.898311 2.221298 0.000000 4.079922 2.234218 3.842023 4.850870 4.481251 6.160272 7.930490 4.796087 5.424009 3.725273 3.964734 4.978835 6.522822 2.242791 3.993358 4.810588 1.433556 4.461931 7.238036 6.723590 0.000000 4.387888 1.365084 3.446389 5.415766 4.478733 6.487267 8.385373 4.565067 4.811396 3.598616 3.845764 5.309312 5.846417 2.206121 4.498363 5.606606 2.235322 5.497760 7.373411 7.253061 1.359228 0.000000 4.700152 7.582987 6.213254 4.389228 4.273431 2.190941 1.386972 4.276923 5.261399 5.699202 5.094007 3.593931 5.543677 6.639044 5.842176 5.758863 7.043931 5.885763 1.363663 2.151012 8.209017 8.452317 0.000000 4.272250 7.053671 6.326498 4.487932 5.791605 4.942126 5.005431 6.215664 7.718758 6.379388 5.555206 4.894207 8.486123 6.013057 3.876151 2.523171 5.114765 1.500478 6.179859 4.123019 5.820725 6.931417 6.178248 0.000000 5.464185 7.836659 7.394765 5.406562 6.895692 6.155373 6.205483 7.415840 8.895398 7.308221 6.707874 5.994774 9.722599 6.815413 4.920144 3.590899 5.751419 2.518486 7.425092 5.336918 6.326680 7.559492 7.418594 1.332695 0.000000 2.528220 4.663949 3.080844 3.819251 2.088779 2.423041 3.883494 1.088141 2.137148 3.424326 2.098786 2.619840 2.624017 4.118449 3.923103 4.709731 4.833610 5.119340 2.383735 3.415240 5.706531 5.579340 3.353461 6.169649 7.445147 0.000000 4.482000 4.182647 3.922737 4.784059 2.602477 4.173036 6.004685 2.133521 1.093757 3.026933 3.470517 3.770236 2.159250 4.051319 5.815714 6.849415 5.278906 7.035700 3.916612 5.485249 6.041122 5.448374 5.173738 8.213574 9.382326 2.562756 0.000000 3.995675 2.878648 2.686411 5.129984 2.900868 4.923360 6.815566 2.162802 1.092027 2.876282 2.729988 4.245151 2.161956 3.232951 5.055914 6.332449 4.430277 6.631088 5.041529 6.108497 4.828132 4.014147 6.244332 7.992160 9.086614 3.034208 1.763058 0.000000 4.400999 3.221250 4.845069 2.377810 2.079923 3.842117 6.020100 3.418614 3.954658 1.087717 4.119532 2.478078 5.468027 2.131156 5.486031 6.050876 2.947054 5.404946 4.632442 4.916586 4.191317 4.264207 5.870146 6.429197 7.259362 4.156819 3.760782 3.889686 0.000000 4.370106 2.485501 4.016222 3.710133 2.094652 4.390077 6.587606 2.746696 2.626864 1.088904 3.576207 3.246054 4.141925 2.116463 5.518780 6.458918 3.436861 6.202402 4.834578 5.640832 4.290093 3.821326 6.169494 7.429722 8.379929 3.678874 2.456908 2.324647 1.758103 0.000000 5.347404 5.307672 4.017255 6.919319 4.652225 5.937527 7.330582 3.483869 2.167898 5.120272 4.149139 5.808673 1.093223 5.664879 6.387057 7.648133 6.786609 8.276665 5.488798 7.043931 7.142596 6.303106 6.444073 9.538422 10.758144 3.657079 2.500315 2.486558 6.043950 4.534079 0.000000 4.011406 4.870040 2.647595 6.384962 4.250276 5.335872 6.562945 2.810375 2.182675 4.918443 2.895097 5.277785 1.092476 5.152819 4.860273 6.153419 6.016670 6.978385 5.127755 6.227814 6.280643 5.617997 5.936150 8.251173 9.469367 2.916525 3.077523 2.533077 5.939503 4.670297 1.765731 0.000000 4.524753 5.734875 3.916269 6.119751 4.057931 4.671779 5.745161 2.802481 2.178921 5.004064 3.625020 4.915178 1.094807 5.702580 5.677329 6.717089 6.672961 7.390696 4.045537 5.643471 7.261425 6.719627 4.822584 8.494202 9.780485 2.449416 2.505313 3.076692 5.850226 4.725261 1.768845 1.771331 0.000000 2.077413 3.995745 2.675783 4.829991 4.362254 5.113493 6.236322 4.059888 5.128881 4.632126 2.646223 4.567718 5.725022 3.703321 1.092418 2.178734 3.114276 2.783418 6.109998 5.267067 3.055597 3.628153 6.697833 4.217865 5.068666 4.501627 6.009470 5.004396 5.328669 5.343242 6.622335 5.177196 6.179222 0.000000 2.077510 5.168810 2.696718 5.588136 4.837889 5.108018 5.767584 4.086626 5.119716 5.528336 2.676721 5.025203 5.262751 4.943573 1.092023 2.172436 4.669108 3.504136 5.818173 5.118982 4.727407 5.030176 6.165124 4.689198 5.722224 4.158355 6.078237 5.249737 6.325736 6.124112 6.217812 4.547744 5.518390 1.778035 0.000000 3.332668 6.428414 4.811946 5.676913 5.908031 5.623263 5.857792 5.689597 7.008221 6.528794 4.480374 5.570215 7.417152 5.853978 2.122164 1.095127 5.068488 2.168300 6.639905 5.126287 5.233069 6.074358 6.736472 2.822038 3.588058 5.699322 7.814076 7.162703 7.017154 7.393511 8.432528 6.849327 7.561898 2.540339 2.443807 0.000000 2.598066 6.422283 4.564051 4.777948 4.985045 4.182141 4.146187 4.745281 6.165610 5.937374 3.877254 4.478054 6.525896 5.665942 2.137250 1.095474 5.180531 2.175428 5.077049 3.555262 5.738438 6.442004 5.029760 2.716042 3.919386 4.483603 6.854601 6.568536 6.397574 6.789812 7.602418 6.114223 6.457253 3.066531 2.501492 1.759002 0.000000 3.521826 3.273354 4.435569 2.884762 3.491546 4.600168 6.300872 4.336257 5.397779 3.030766 3.897777 3.398985 6.662712 2.174410 3.791303 4.052626 1.078021 3.134278 5.867097 5.008097 2.259362 3.282660 6.743893 4.278230 4.849535 5.027993 5.787733 5.188738 3.072086 4.012004 7.458460 6.634471 7.122390 3.302667 4.825418 4.749820 4.802777 0.000000 2.578411 5.085815 4.589532 2.721832 3.720573 3.403359 4.331227 4.240067 5.712158 4.271305 3.709279 2.986788 6.636472 3.983562 2.731535 2.155762 3.301917 1.095158 4.735773 3.139263 4.258852 5.196415 5.148945 2.125890 3.205465 4.379350 6.179848 5.941696 4.419597 5.309987 7.647303 6.509915 6.751373 2.998048 3.761753 3.060407 2.555534 2.581950 0.000000 3.439551 5.309066 4.998308 4.198890 5.032049 5.128472 5.974182 5.414344 6.764504 5.238620 4.485627 4.565735 7.648552 4.456555 2.828661 2.167126 3.352378 1.095133 6.435766 4.852563 3.780344 4.955496 6.840278 2.141421 2.651297 5.722993 7.376601 6.765794 5.440483 6.242600 8.614945 7.336233 7.926526 2.625579 3.804472 2.476899 3.074207 2.698525 1.759454 0.000000 4.494397 6.216277 5.354468 3.917603 2.940015 2.165152 3.320229 2.989671 3.534321 4.220571 4.324356 2.874194 4.057852 5.429597 5.910643 6.313624 6.214789 6.371018 1.076937 3.246432 7.367180 7.319230 2.237243 7.071260 8.308641 2.330552 3.142389 4.523649 4.467109 4.386232 4.798150 4.762359 3.486728 6.523606 6.280713 7.375586 5.898100 6.183312 5.446609 7.095430 0.000000 3.531278 6.588604 5.703645 2.763534 3.941607 2.144823 2.139685 4.459492 5.938772 5.014539 4.562288 2.746429 6.690542 5.400725 4.208655 3.539471 5.185007 3.054882 3.248003 1.078319 6.354293 7.066759 3.205858 3.098815 4.275232 4.078471 6.147524 6.545558 5.016457 5.936553 7.730271 6.785498 6.428291 4.896175 4.948001 4.492708 3.089038 4.515481 2.378470 4.022278 4.224412 0.000000 4.650892 3.274780 4.540944 5.551009 5.427421 6.900483 8.513314 5.713558 6.415607 4.751726 4.726740 5.782866 7.434986 3.289922 4.238941 4.875676 2.258191 4.497477 8.046310 7.301605 1.079268 2.179216 8.924025 5.756040 6.070225 6.557725 7.078464 5.835109 5.143510 5.361931 8.077674 7.096453 8.159034 3.204933 4.942903 5.087645 5.901537 2.747455 4.534832 3.626668 8.265134 6.804568 0.000000 5.159767 2.078404 3.834967 6.467770 5.366331 7.424556 9.299215 5.268016 5.287537 4.494254 4.494057 6.292678 6.152662 3.201803 5.155848 6.357466 3.305747 6.393879 8.229567 8.210779 2.243926 1.078029 9.312697 7.840614 8.441595 6.282168 5.969941 4.372759 5.204830 4.531657 6.474211 5.837727 7.112924 4.252619 5.515399 6.720000 7.203650 4.337586 6.175513 5.818470 8.113887 8.055320 2.744690 0.000000 5.607890 8.492130 6.976560 5.437391 5.196426 3.247133 2.158855 5.061787 5.863593 6.622245 5.920965 4.622879 5.930202 7.612712 6.719205 6.648830 8.077542 6.878910 2.197120 3.175213 9.216629 9.396382 1.079188 7.110485 8.342803 4.066444 5.716850 6.904950 6.810744 6.992911 6.749161 6.355107 5.064104 7.618680 6.926951 7.578000 5.840339 7.810777 6.190946 7.857931 2.753657 4.193926 9.943905 10.217849 0.000000 4.433554 7.607589 6.621017 4.573361 5.876479 4.599409 4.228703 6.246319 7.774381 6.674511 5.742724 4.859824 8.446256 6.523659 4.229690 2.847481 5.794796 2.203656 5.713212 3.549686 6.616976 7.633817 5.500312 1.090158 2.090937 6.014404 8.213701 8.189412 6.718047 7.698820 9.522684 8.259126 8.313814 4.796366 4.933787 3.252233 2.596613 4.978543 2.543319 3.092873 6.688175 2.558423 6.662701 8.558153 6.359609 0.000000 6.382833 8.877816 8.389527 6.115958 7.741937 6.760943 6.523340 8.289798 9.792948 8.216410 7.656345 6.737529 10.594205 7.814682 5.878847 4.472656 6.778922 3.505863 7.972711 5.797664 7.395749 8.633106 7.817938 2.114970 1.085714 8.232461 10.236045 10.045039 8.101474 9.295321 11.645789 10.364502 10.577651 6.105524 6.625073 4.419399 4.620882 5.839544 4.113786 3.733925 8.911993 4.736320 7.132252 9.523456 8.679114 2.430568 0.000000 5.723149 7.602827 7.440589 5.715362 7.139560 6.739903 7.059034 7.687407 9.104872 7.348699 6.877954 6.369115 9.995371 6.667692 5.057085 3.904111 5.472978 2.785865 8.064175 6.085220 5.869217 7.167451 8.199222 2.115231 1.087366 7.860063 9.627311 9.167185 7.300461 8.408498 10.993046 9.706512 10.167013 4.972230 5.887715 3.781481 4.480847 4.607950 3.522441 2.463922 8.874263 5.040049 5.463030 8.001175 9.166193 3.072224 1.851089 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2521757 0.2220553 0.1555035 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= 1.52D-06 NBF= 1182 NBsUse= 1181 1.00D-06 EigRej= 8.30D-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= 1311 1311 1311 1311 1311 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1165.29632555804 -1165.36907371348 -0.072748155439 -1165.36908629626 -0.000012582775 -1165.36938513352 -0.000298837265 -1165.36943041509 -0.000045281568 -1165.36943610543 -0.000005690339 -1165.36943646540 -0.000000359973 -1165.36943650445 -0.000000039053 -1165.36943650633 -0.000000001877 -1165.36943650667 -0.000000000337 -1165.36943650651 0.000000000160 -1165.36943651 11 1.160093107824e+03 -7.500482352152e+03 2.783015328499e+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. PT59724.600S Wed Jan 12 17:11:12 2022 GINC-BELVIS5 PAULAPLA 12-Jan-2022 0 Single Point pefurazoate CONF50octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1165.3694365 RMSD=3.578e-09 Dipole=-1.3803513,0.4607301,0.8422411 Quadrupole=-12.5560692,18.9914904,-6.4354213,-0.0775272,6.1926515,4.6241826 PG=C01 [X(C18H23N3O4)] 0 0.1637840004 -0.7880595428 1.021083358 0 -3.5769854499 0.230997684 -0.1957975025 0 -1.690529924 -0.3522084556 2.2225186967 0 0.6318853139 0.7935910497 -2.2126666882 0 -0.4357995578 1.5975023034 -0.3514173037 0 1.9300812838 1.464506666 -0.4577195765 0 4.0627978728 1.0823203319 0.0201922962 0 -0.480831999 1.477538732 1.1260399468 0 -1.4370440704 2.4759880657 1.7808840762 0 -1.7290986697 1.5600136092 -1.0747365955 0 -0.7735105633 0.0164840186 1.5226794988 0 0.6612650646 1.2451008385 -1.0781891743 0 -1.1452602194 2.6553377261 3.2730033097 0 -2.4465596107 0.2547269826 -0.9770837797 0 0.0437886257 -2.2194375304 1.2752284973 0 1.1959345521 -2.8974831391 0.562297779 0 -2.2074009955 -0.9918840719 -1.469890504 0 1.1197883415 -2.7747886613 -0.9691023132 0 2.3690046765 2.5555388755 0.2862168272 0 3.0035419289 0.6175582937 -0.594555023 0 -3.2434669168 -1.8416445126 -0.960421713 0 -4.0435404865 -1.0518823156 -0.1964468825 0 3.6788859408 2.2986160693 0.5651041129 0 2.3460177041 -3.314976589 -1.6443741282 0 2.365153692 -4.3182988441 -2.5213311292 0 0.5218377954 1.6677288752 1.5035751341 0 -1.3196996765 3.4341773137 1.2666785888 0 -2.4703694474 2.1518038137 1.6406450206 0 -1.5200315775 1.8003909805 -2.114754638 0 -2.3648325398 2.3476844098 -0.6733287432 0 -1.8407383553 3.3759256003 3.7114081187 0 -1.2521321133 1.7146097023 3.8180835086 0 -0.1287165032 3.0289292689 3.4332252631 0 -0.9280276224 -2.551464759 0.9027927168 0 0.0835358801 -2.3788990321 2.3548145258 0 1.189082321 -3.9544139434 0.848921172 0 2.1374326385 -2.4751828012 0.9301400449 0 -1.3825395138 -1.2686058796 -2.1064105553 0 1.0049173751 -1.717864913 -1.2319497153 0 0.2271065083 -3.2926558309 -1.3355028945 0 1.7287113278 3.3933606926 0.5050131592 0 2.9219434185 -0.3135105207 -1.1323517085 0 -3.3727356251 -2.8979046641 -1.1404842696 0 -4.9367131281 -1.2317434155 0.3797807544 0 4.3717293436 2.9177451511 1.1140068305 0 3.2856802664 -2.8346862959 -1.3708782787 0 3.290334002 -4.6614735183 -2.9741526972 0 1.4533297466 -4.8296900288 -2.820364867