Gaussian 09 GINC-KIMIK2023 CBGUSER 000245610 EM64L-G09RevD.01 1-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 290.2081999999998 0 1 AuxInfo=1/0/N:23,22,21,12,13,11,18,19,16,7,6,10,14,9,8,5,20,17,15,4,3,2,1/E:(4,5)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.2,14.3,15.3,17.3,18.3,19.3,20.1/rA:44OOON1CCCC3C3C3C3C3C3C2C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s8;s9;s9;s4s5;s1s10;s11;s2s15s16;s12;s13;s3s18s19;s1;s2;s3;s5;s6;s6;s7;s7;s10;s11;s12;s13;s16;s18;s19;s21;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13222.inp" -scrdir="/scratch/" chk=000245610.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000245610 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 16 16 16 14 12 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 15.9949146 15.9949146 15.9949146 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 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 0 0 0 2 0 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 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 /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 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 1 1 2 2 3 3 4 5 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 15 16 16 18 18 19 19 21 21 21 22 22 22 23 23 23 15 21 17 22 20 23 14 6 7 14 24 8 25 26 9 27 28 10 11 12 13 15 29 16 30 18 31 19 32 17 17 33 20 34 20 35 36 37 38 39 40 41 42 43 44 1.3736 1.4499 1.387 1.4474 1.3781 1.4478 1.1551 1.5443 1.5474 1.4653 1.1273 1.5039 1.1097 1.112 1.5034 1.1114 1.1099 1.4033 1.3981 1.4082 1.4009 1.3996 1.0911 1.4015 1.0873 1.3894 1.0897 1.3981 1.0916 1.4243 1.3937 1.0867 1.4108 1.0874 1.3996 1.0849 1.0948 1.0953 1.0959 1.0937 1.0937 1.0974 1.0936 1.0939 1.0979 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 17 20 6 6 6 7 7 14 5 5 5 8 8 25 5 5 5 9 9 27 6 6 10 7 7 12 8 8 15 8 8 16 9 9 18 9 9 19 1 1 10 11 11 17 2 2 15 12 12 20 13 13 20 3 3 18 1 1 1 36 36 37 2 2 2 39 39 40 3 3 3 42 42 43 1 2 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 21 22 23 7 14 24 14 24 24 8 25 26 25 26 26 9 27 28 27 28 28 10 11 11 12 13 13 15 29 29 16 30 30 18 31 31 19 32 32 10 17 17 17 33 33 15 16 16 20 34 34 20 35 35 18 19 19 36 37 38 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 118.2463 117.2645 117.7965 112.0268 110.4078 108.4958 110.1368 107.9564 107.6729 111.5936 109.3634 109.9353 110.3717 110.858 104.4787 113.6586 109.2728 108.5776 109.785 110.3094 104.8577 119.8756 120.2822 119.8421 120.0545 120.5092 119.4352 120.1158 121.2002 118.683 120.5819 120.332 119.0859 120.7596 119.9099 119.3304 120.9524 120.0537 118.9932 112.6989 127.5873 119.7119 120.0045 119.1134 120.8819 115.216 125.0414 119.7425 118.6873 121.8333 119.4795 118.5194 119.782 121.6984 112.6476 125.7067 121.6456 110.1322 109.9713 101.7625 111.0815 111.7269 111.7977 110.4555 110.4057 101.6345 111.9669 110.9729 110.9557 110.3412 110.3643 101.7633 111.9567 111.0028 110.972 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A76 A77 4 4 14 14 5 5 1 1 -1 -2 180.4088 estimate D2E/DX2|estimate D2E/DX2 180.2056 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 21 21 15 15 15 22 22 17 17 17 23 23 20 20 20 7 7 7 14 14 14 24 24 24 6 6 6 14 14 14 24 24 24 5 5 25 25 26 26 5 5 27 27 28 28 6 6 11 11 6 6 10 10 7 7 13 13 7 7 12 12 8 8 29 29 8 8 30 30 9 9 31 31 9 9 32 32 1 1 10 10 11 11 33 33 12 12 34 34 13 13 35 35 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 15 15 21 21 21 17 17 22 22 22 20 20 23 23 23 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 10 17 36 37 38 15 16 39 40 41 18 19 42 43 44 8 25 26 8 25 26 8 25 26 9 27 28 9 27 28 9 27 28 10 11 10 11 10 11 12 13 12 13 12 13 15 29 15 29 16 30 16 30 18 31 18 31 19 32 19 32 1 17 1 17 17 33 17 33 20 34 20 34 20 35 20 35 2 16 2 16 2 15 2 15 3 19 3 19 3 18 3 18 -177.2037 3.2918 59.9045 -62.8359 178.5287 -178.7969 1.3139 61.6977 -62.6862 179.5263 179.1191 -1.016 62.6527 -61.6087 -179.4653 162.6 40.1931 -73.972 -74.2548 163.3382 49.1732 43.5209 -78.886 166.9489 52.247 175.2499 -70.9156 -71.051 51.9519 165.7864 171.6434 -65.3537 48.4808 90.7001 -89.2604 -147.4734 32.5662 -32.2029 147.8366 -100.7209 79.6769 136.5574 -43.0447 21.4888 -158.1133 179.6335 -0.7201 -0.4059 179.2406 -179.8299 -0.002 0.2096 -179.9625 -179.8118 0.0914 -0.2053 179.6978 179.8867 -0.4104 0.2822 179.985 -179.2071 0.3408 1.1377 -179.3144 0.0515 179.8986 -179.7785 0.0686 -0.0185 179.9943 -179.9221 0.0906 -0.1309 179.7017 -179.8369 -0.0043 -0.5018 179.3938 -179.9754 -0.0799 179.7687 -0.1159 -0.0757 -179.9602 -179.955 0.1738 0.0325 -179.8386 -179.9534 -0.0998 0.2175 -179.929 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 225 264 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 16290 NPrTT= 83167 LenC2= 13191 LenP2D= 40993. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 4.97D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 Using GEDIIS/GDIIS optimizer. local minimum Step number 25 out of a maximum of 225 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00188 0.00238 0.00280 0.00349 0.00692 0.00996 0.01062 0.01078 0.01512 0.01534 0.01863 0.01946 0.01979 0.01982 0.01998 0.02027 0.02051 0.02065 0.02086 0.02090 0.02093 0.02098 0.02105 0.02115 0.02130 0.02143 0.02154 0.02394 0.03967 0.04132 0.04211 0.04723 0.05259 0.05425 0.07237 0.08120 0.08994 0.09236 0.09600 0.09920 0.09939 0.10072 0.10599 0.10613 0.10771 0.12879 0.12991 0.15461 0.15894 0.15943 0.15978 0.15998 0.16001 0.16002 0.16003 0.16004 0.16006 0.16022 0.16071 0.16094 0.16131 0.16194 0.16415 0.17768 0.20790 0.21959 0.22167 0.22435 0.22883 0.22980 0.23529 0.23931 0.24200 0.24622 0.24824 0.24959 0.24987 0.25109 0.25908 0.27765 0.28052 0.30905 0.31332 0.31997 0.32330 0.32454 0.32594 0.32674 0.32735 0.33919 0.33965 0.33985 0.34161 0.34301 0.34377 0.34389 0.34401 0.34493 0.34647 0.34727 0.34845 0.34894 0.35131 0.35175 0.35436 0.36193 0.37379 0.38419 0.38728 0.39195 0.41141 0.41601 0.41669 0.43728 0.44608 0.44989 0.45066 0.45609 0.45837 0.46531 0.47484 0.49332 0.50070 0.52665 0.62045 1.27767 RFO step: Lambda=-3.16230170D-08. 1 2 0.00102771 0.00000062 0.00000053 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 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 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 2.65544 2.79366 2.65838 2.76752 2.65284 2.76801 2.25586 2.96172 2.97183 2.79285 2.09740 2.87317 2.09256 2.08620 2.87523 2.09052 2.09162 2.67703 2.67410 2.68647 2.67676 2.66382 2.06989 2.66975 2.07328 2.65810 2.07331 2.67056 2.07152 2.70262 2.67328 2.06773 2.67851 2.06772 2.67783 2.06735 2.09221 2.08328 2.07991 2.09303 2.09236 2.07865 2.09304 2.09272 2.07841 2.04980 2.04929 2.05008 1.96448 1.94517 1.87930 1.93863 1.87206 1.85845 1.98143 1.85609 1.89495 1.92014 1.93679 1.86948 2.00914 1.88159 1.85773 1.92492 1.91657 1.86770 2.11065 2.10943 2.06287 2.10953 2.11581 2.05784 2.12569 2.11206 2.04543 2.11171 2.09238 2.07902 2.11949 2.08536 2.07832 2.12170 2.08623 2.07524 2.04061 2.15624 2.08352 2.10188 2.08176 2.09936 2.03436 2.16802 2.08058 2.08965 2.12229 2.07124 2.08439 2.08381 2.11499 2.01306 2.17684 2.09327 1.92296 1.93819 1.82971 1.92410 1.91623 1.93069 1.94553 1.94052 1.83378 1.91344 1.91430 1.91477 1.94337 1.94299 1.83501 1.91214 1.91415 1.91478 3.15493 3.13859 -2.23047 0.99232 1.04672 -1.09026 3.10739 3.07063 -0.04738 1.10459 -1.03619 -3.10637 3.13263 -0.01498 1.08022 -1.05912 -3.13132 2.98132 0.86749 -1.13902 -1.11042 3.05893 1.05242 0.92169 -1.19214 3.08454 1.03416 -3.09249 -1.09357 -1.16082 0.99571 2.99463 3.09806 -1.02859 0.97032 1.63636 -1.48153 -2.56933 0.59597 -0.50355 2.66174 -1.70305 1.43500 2.44673 -0.69841 0.39262 -2.75252 -3.12145 0.01578 -0.00294 3.13429 3.12397 -0.03141 0.00545 3.13325 3.13159 -0.01550 -0.00657 3.12953 -3.12966 0.00603 0.00849 -3.13901 -3.07252 -0.00858 0.07328 3.13722 0.00371 3.12439 -3.12419 -0.00351 0.00016 3.13836 -3.13596 0.00224 -0.00396 3.13951 -3.13969 0.00378 -0.04318 3.07607 -3.10169 0.01756 3.10217 -0.01526 -0.01830 -3.13572 3.14045 0.00456 0.00215 -3.13373 -3.13802 -0.00270 0.00166 3.13698 0.00002 0.00000 -0.00001 0.00003 -0.00001 0.00001 -0.00007 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00004 0.00001 -0.00002 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00004 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00002 -0.00001 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 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00003 0.00003 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 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-0.00004 0.00005 -0.00001 0.00004 -0.00003 -0.00001 0.00003 -0.00002 0.00003 0.00001 -0.00004 -0.00009 0.00007 0.00001 0.00003 -0.00005 0.00002 -0.00001 0.00005 -0.00004 0.00002 -0.00001 -0.00001 -0.00001 -0.00002 0.00003 -0.00003 0.00005 -0.00002 0.00002 0.00000 0.00001 -0.00009 0.00002 0.00004 -0.00002 -0.00007 -0.00004 0.00003 0.00005 0.00004 -0.00003 -0.00002 -0.00004 0.00002 0.00003 0.00003 0.00003 -0.00020 -0.00048 -0.00042 -0.00204 -0.00194 -0.00200 0.00064 0.00062 -0.00017 -0.00016 -0.00015 -0.00010 -0.00015 0.00005 0.00005 0.00005 0.00028 0.00027 0.00028 0.00029 0.00029 0.00029 0.00020 0.00020 0.00020 -0.00007 -0.00014 -0.00015 -0.00014 -0.00021 -0.00022 0.00003 -0.00004 -0.00005 0.00078 0.00070 0.00078 0.00070 0.00073 0.00065 0.00027 0.00034 0.00034 0.00040 0.00037 0.00043 -0.00015 -0.00017 -0.00007 -0.00009 0.00016 0.00028 0.00008 0.00020 0.00001 0.00001 -0.00005 -0.00005 0.00000 -0.00002 0.00006 0.00004 -0.00005 -0.00009 -0.00003 -0.00008 0.00007 0.00004 -0.00005 -0.00008 0.00000 0.00002 0.00000 0.00002 -0.00001 0.00000 0.00001 0.00001 0.00016 0.00019 0.00022 0.00025 -0.00021 -0.00024 -0.00018 -0.00020 0.00000 0.00005 -0.00002 0.00003 0.00001 -0.00005 0.00000 -0.00005 2.65543 2.79364 2.65833 2.76758 2.65282 2.76806 2.25581 2.96161 2.97182 2.79290 2.09744 2.87320 2.09258 2.08619 2.87523 2.09052 2.09161 2.67706 2.67403 2.68650 2.67671 2.66380 2.06987 2.66978 2.07327 2.65809 2.07330 2.67059 2.07152 2.70269 2.67325 2.06773 2.67854 2.06772 2.67780 2.06734 2.09221 2.08326 2.07991 2.09301 2.09234 2.07864 2.09303 2.09270 2.07840 2.04981 2.04929 2.05011 1.96456 1.94521 1.87934 1.93857 1.87206 1.85833 1.98147 1.85607 1.89500 1.92014 1.93674 1.86947 2.00916 1.88156 1.85779 1.92487 1.91659 1.86768 2.11062 2.10945 2.06289 2.10954 2.11581 2.05783 2.12568 2.11202 2.04548 2.11170 2.09241 2.07900 2.11948 2.08539 2.07831 2.12173 2.08624 2.07519 2.04053 2.15631 2.08353 2.10191 2.08171 2.09937 2.03435 2.16806 2.08054 2.08967 2.12228 2.07123 2.08438 2.08378 2.11502 2.01303 2.17689 2.09325 1.92298 1.93819 1.82972 1.92401 1.91625 1.93074 1.94551 1.94045 1.83374 1.91347 1.91435 1.91481 1.94334 1.94297 1.83498 1.91216 1.91418 1.91481 3.15496 3.13839 -2.23094 0.99189 1.04469 -1.09220 3.10539 3.07127 -0.04676 1.10442 -1.03635 -3.10652 3.13252 -0.01514 1.08027 -1.05906 -3.13127 2.98160 0.86776 -1.13875 -1.11013 3.05922 1.05271 0.92189 -1.19195 3.08473 1.03409 -3.09263 -1.09372 -1.16096 0.99550 2.99441 3.09809 -1.02863 0.97027 1.63714 -1.48083 -2.56855 0.59667 -0.50283 2.66239 -1.70277 1.43534 2.44707 -0.69801 0.39299 -2.75208 -3.12160 0.01561 -0.00301 3.13420 3.12413 -0.03114 0.00553 3.13345 3.13160 -0.01548 -0.00662 3.12948 -3.12967 0.00601 0.00854 -3.13897 -3.07257 -0.00867 0.07325 3.13715 0.00379 3.12443 -3.12423 -0.00359 0.00016 3.13838 -3.13596 0.00226 -0.00397 3.13951 -3.13968 0.00380 -0.04302 3.07626 -3.10147 0.01781 3.10196 -0.01549 -0.01848 -3.13593 3.14045 0.00461 0.00213 -3.13370 -3.13801 -0.00275 0.00166 3.13692 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000066 0.000009 0.006662 0.001028 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.433124e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 1 2 2 3 3 4 5 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 15 16 16 18 18 19 19 21 21 21 22 22 22 23 23 23 15 21 17 22 20 23 14 6 7 14 24 8 25 26 9 27 28 10 11 12 13 15 29 16 30 18 31 19 32 17 17 33 20 34 20 35 36 37 38 39 40 41 42 43 44 1.4052 1.4783 1.4068 1.4645 1.4038 1.4648 1.1937 1.5673 1.5726 1.4779 1.1099 1.5204 1.1073 1.104 1.5215 1.1063 1.1068 1.4166 1.4151 1.4216 1.4165 1.4096 1.0953 1.4128 1.0971 1.4066 1.0971 1.4132 1.0962 1.4302 1.4146 1.0942 1.4174 1.0942 1.417 1.094 1.1071 1.1024 1.1006 1.1076 1.1072 1.1 1.1076 1.1074 1.0998 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 17 20 6 6 6 7 7 14 5 5 5 8 8 25 5 5 5 9 9 27 6 6 10 7 7 12 8 8 15 8 8 16 9 9 18 9 9 19 1 1 10 11 11 17 2 2 15 12 12 20 13 13 20 3 3 18 1 1 1 36 36 37 2 2 2 39 39 40 3 3 3 42 42 43 1 2 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 21 22 23 7 14 24 14 24 24 8 25 26 25 26 26 9 27 28 27 28 28 10 11 11 12 13 13 15 29 29 16 30 30 18 31 31 19 32 32 10 17 17 17 33 33 15 16 16 20 34 34 20 35 35 18 19 19 36 37 38 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 117.4446 117.4157 117.4612 112.5564 111.4501 107.6761 111.0753 107.2611 106.4814 113.5273 106.3463 108.5725 110.0162 110.9699 107.1133 115.1153 107.8072 106.4404 110.2898 109.8113 107.0111 120.9313 120.8613 118.1939 120.8669 121.2269 117.9058 121.7929 121.0122 117.1945 120.9918 119.8843 119.1193 121.4377 119.4824 119.0792 121.5646 119.5323 118.9023 116.9184 123.5434 119.3771 120.4286 119.2761 120.2844 116.5601 124.2182 119.2082 119.728 121.5983 118.6734 119.4265 119.3934 121.18 115.3399 124.7236 119.9356 110.1776 111.05 104.8347 110.243 109.7919 110.6206 111.4707 111.1834 105.068 109.6319 109.6812 109.7084 111.3469 111.3251 105.1384 109.5573 109.6729 109.709 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A76 4 14 5 1 -1 180.764 -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 21 21 15 15 15 22 22 17 17 17 23 23 20 20 20 7 7 7 14 14 14 24 24 24 6 6 6 14 14 14 24 24 24 5 5 25 25 26 26 5 5 27 27 28 28 6 6 11 11 6 6 10 10 7 7 13 13 7 7 12 12 8 8 29 29 8 8 30 30 9 9 31 31 9 9 32 32 1 1 10 10 11 11 33 33 12 12 34 34 13 13 35 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 15 15 21 21 21 17 17 22 22 22 20 20 23 23 23 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 10 17 36 37 38 15 16 39 40 41 18 19 42 43 44 8 25 26 8 25 26 8 25 26 9 27 28 9 27 28 9 27 28 10 11 10 11 10 11 12 13 12 13 12 13 15 29 15 29 16 30 16 30 18 31 18 31 19 32 19 32 1 17 1 17 17 33 17 33 20 34 20 34 20 35 20 35 2 16 2 16 2 15 2 15 3 19 3 19 3 18 3 -127.7963 56.8556 59.9728 -62.4672 178.0405 175.934 -2.7147 63.2884 -59.3695 -177.9821 179.4864 -0.8586 61.8918 -60.6828 -179.4113 170.8173 49.7033 -65.2611 -63.6226 175.2635 60.2991 52.8092 -68.3047 176.7309 59.2533 -177.1864 -62.6571 -66.5102 57.0502 171.5795 177.5056 -58.934 55.5952 93.7564 -84.8856 -147.2116 34.1464 -28.8515 152.5065 -97.5775 82.2194 140.1874 -40.0157 22.4954 -157.7077 -178.8458 0.904 -0.1684 179.5814 178.9904 -1.7999 0.3121 179.5218 179.427 -0.8878 -0.3765 179.3087 -179.3164 0.3452 0.4863 -179.852 -176.0425 -0.4915 4.1985 179.7496 0.2128 179.0145 -179.0028 -0.2012 0.0093 179.8148 -179.6771 0.1284 -0.2272 179.8806 -179.8909 0.2169 -2.474 176.2459 -177.7138 1.0061 177.7412 -0.8741 -1.0483 -179.6636 179.9344 0.2615 0.1232 -179.5496 -179.7951 -0.1548 0.0952 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 290.2081999999998 AuxInfo=1/0/N:23,22,21,12,13,11,18,19,16,7,6,10,14,9,8,5,20,17,15,4,3,2,1/E:(4,5)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.2,14.3,15.3,17.3,18.3,19.3,20.1/rA:44OOON1CCCC3C3C3C3C3C3C2C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s8;s9;s9;s4s5;s1s10;s11;s2s15s16;s12;s13;s3s18s19;s1;s2;s3;s5;s6;s6;s7;s7;s10;s11;s12;s13;s16;s18;s19;s21;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.857937 0.000000 9.717100 11.483838 0.000000 5.123599 6.889500 6.923509 0.000000 5.520666 6.431556 6.449119 2.620423 0.000000 4.821317 5.696866 6.246171 3.478465 1.544257 0.000000 7.005299 7.910282 5.661442 3.469030 1.547353 2.563466 0.000000 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0.78538 -0.19149 -0.31402 0.21511 1.17431 0.81397 0.75134 0.37113 0.85228 0.88123 0.88200 0.04131 -0.13498 -0.13732 1.17430 0.81395 0.74756 0.56545 0.91455 0.94073 0.79213 0.16305 0.16683 0.23503 1.17431 0.81402 0.74420 0.55593 0.91307 0.93354 0.79635 0.09868 0.18410 0.26511 1.17437 0.81401 0.75307 0.52789 0.85238 0.89072 0.88481 0.18322 0.22456 0.09596 1.17436 0.81395 0.75093 0.56090 0.84216 0.88069 0.90497 0.12330 0.10303 0.21219 1.17462 0.81363 0.78447 0.32815 0.78795 0.93275 0.81737 0.21870 0.13044 0.20917 1.17436 0.81387 0.77175 0.30392 0.95479 0.78106 0.83064 -0.01882 -0.01534 0.20744 1.17428 0.81406 0.74582 0.51336 0.93724 0.91315 0.80711 0.07697 0.07256 0.28430 1.17435 0.81395 0.76758 0.30228 0.76302 0.94993 0.85980 -0.05399 -0.00963 0.22288 1.17432 0.81406 0.74957 0.53798 0.85741 0.87312 0.91129 0.14606 0.11831 0.19925 1.17427 0.81409 0.74534 0.52228 0.87431 0.90373 0.88241 0.17948 0.20420 0.09008 1.17444 0.81400 0.77830 0.30061 0.79388 0.90012 0.85514 0.06511 -0.03055 0.02200 1.17434 0.81419 0.75421 0.67172 0.71887 0.94605 0.97913 0.06299 0.17953 0.20205 1.17433 0.81426 0.75119 0.67953 0.83051 0.84485 0.97433 0.14836 0.13511 0.18550 1.17432 0.81428 0.75150 0.68050 0.89978 0.77728 0.97574 0.16498 0.09229 0.21024 0.50183 0.22725 0.51209 0.26887 0.50826 0.23791 0.51062 0.25523 0.51274 0.26237 0.51172 0.21672 0.52079 0.24553 0.52056 0.24200 0.51622 0.23428 0.51905 0.24096 0.51465 0.22948 0.51898 0.23214 0.51619 0.25480 0.51557 0.25304 0.51819 0.26153 0.51682 0.25738 0.51698 0.25751 0.51495 0.24496 0.51717 0.26020 0.51682 0.25808 0.51434 0.24201 1.8777 3.0629 -1.1578 3.7746 -95.3989 -128.3127 -143.4912 15.4972 -1.2100 7.9325 27.0020 -5.9118 -21.0902 15.4972 -1.2100 7.9325 157.0535 10.9547 -56.1534 5.5227 -68.6523 -27.9211 5.8797 19.9052 -32.5892 -9.6301 -10369.0679 -1523.0372 -1209.2193 848.2872 -125.9103 149.5165 -30.4692 -131.6389 2.7630 -2084.2353 -2307.7244 -476.2777 33.0740 -0.8483 50.6153 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 290.2081999999998 AuxInfo=1/0/N:23,22,21,12,13,11,18,19,16,7,6,10,14,9,8,5,20,17,15,4,3,2,1/E:(4,5)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.2,14.3,15.3,17.3,18.3,19.3,20.1/rA:44OOON1CCCC3C3C3C3C3C3C2C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s8;s9;s9;s4s5;s1s10;s11;s2s15s16;s12;s13;s3s18s19;s1;s2;s3;s5;s6;s6;s7;s7;s10;s11;s12;s13;s16;s18;s19;s21;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.837465 0.000000 9.629923 11.632054 0.000000 5.249442 6.774356 6.957679 0.000000 5.742960 6.565710 6.591841 2.671596 0.000000 4.951636 5.782406 6.530458 3.562735 1.567274 0.000000 7.196678 8.093214 5.772530 3.547653 1.572626 2.611591 0.000000 3.718304 4.262248 7.791015 3.880565 2.582725 1.520417 3.970395 0.000000 7.497358 8.810198 4.251600 3.926860 2.611380 3.147095 1.521506 4.612032 0.000000 2.398989 3.707730 7.964860 3.787499 3.468632 2.555913 4.893775 1.416622 5.290739 0.000000 4.229678 3.768632 9.028996 4.907497 3.387808 2.553699 4.719335 1.415074 5.621356 2.429702 0.000000 7.917172 9.203599 3.684632 5.130946 3.534357 3.498340 2.560357 4.983762 1.421620 5.706187 5.951659 0.000000 7.758323 9.400496 3.763069 3.677226 3.402008 4.093102 2.560470 5.404404 1.416478 5.789785 6.553162 2.431524 0.000000 5.303228 6.539695 6.669766 1.193748 1.477910 2.516875 2.515732 3.082362 3.137986 3.389587 4.077901 4.290927 3.306294 0.000000 1.405196 2.413194 9.290712 4.748033 4.701717 3.861250 6.198306 2.469420 6.685529 1.409633 2.828277 7.104939 7.151996 4.528016 0.000000 3.764937 2.493659 10.226467 5.689496 4.640375 3.856371 6.059892 2.461130 6.952535 2.812082 1.412769 7.304981 7.789171 5.067857 2.453797 0.000000 2.498180 1.406752 10.356017 5.638045 5.195427 4.378213 6.706584 2.857888 7.422430 2.451606 2.453877 7.815474 8.063511 5.271427 1.430166 1.414637 0.000000 8.533042 10.095315 2.383899 5.930261 4.762890 4.605334 3.860034 6.001513 2.466876 6.509988 7.079124 1.406608 2.818689 5.278717 7.895433 8.375083 8.744444 0.000000 8.385928 10.279504 2.499000 4.720715 4.670039 5.079970 3.866383 6.361823 2.469662 6.586571 7.600372 2.822079 1.413201 4.512212 7.940528 8.808105 8.971809 2.453914 0.000000 8.753238 10.602845 1.403821 5.756502 5.231087 5.292554 4.372472 6.622362 2.851008 6.913285 7.831044 2.442318 2.443954 5.370517 8.284178 9.071569 9.284116 1.417409 1.417047 0.000000 1.478340 2.948934 10.765145 5.701518 6.608418 6.070199 8.113495 4.806759 8.519907 3.570204 5.145969 9.098216 8.667106 5.969053 2.464738 4.459829 3.115779 9.751259 9.348188 9.867877 0.000000 4.298709 1.464508 12.760568 7.882108 7.394596 6.638989 8.879017 5.149022 9.734102 4.902936 4.291236 10.090426 10.448083 7.543627 3.747751 2.880130 2.453761 11.068455 11.401570 11.689492 4.315598 0.000000 10.154577 12.359769 1.464768 7.276179 7.406095 7.490842 6.648700 8.676429 5.154609 8.688081 9.983333 4.893096 4.301889 7.217815 9.965405 11.123845 11.129703 3.724833 2.889687 2.452091 11.172040 13.568729 0.000000 5.987674 6.349956 7.641478 3.171570 1.109897 2.178205 2.177353 2.754193 3.525620 3.797592 3.094533 4.420929 4.354095 2.084904 4.820438 4.281303 5.028839 5.729741 5.683642 6.264534 6.722077 7.006590 8.466674 0.000000 5.768747 6.262423 6.694790 4.557080 2.158570 1.107334 2.720914 2.165734 3.311230 3.404284 2.712643 3.342385 4.515131 3.433345 4.593309 4.098621 4.874321 4.535265 5.469289 5.474477 6.937234 6.939058 7.806679 2.515340 0.000000 4.954493 6.250754 5.624993 3.621737 2.185695 1.103968 2.879845 2.175270 2.843320 2.708113 3.425876 3.009767 3.622963 2.758479 4.099940 4.607539 4.887088 3.870816 4.371842 4.473671 6.170845 7.245194 6.570846 3.084181 1.778871 0.000000 7.821895 8.676157 6.263322 3.555817 2.181978 3.544055 1.106258 4.750475 2.169363 5.613970 5.409911 3.383985 2.754170 2.719621 6.850258 6.682789 7.327938 4.573097 4.131392 4.872979 8.592858 9.436064 6.984012 2.469705 3.724397 3.871171 0.000000 7.691345 8.290429 6.216942 4.542594 2.164142 2.827707 1.106839 4.174958 2.163703 5.312590 4.672190 2.668568 3.436232 3.430542 6.573733 6.062274 6.899785 4.062447 4.613924 4.860360 8.672023 8.932390 7.247135 2.426111 2.487969 3.257627 1.779140 0.000000 2.562861 4.556388 7.219460 3.420531 3.583820 2.786590 4.858267 2.192144 4.971529 1.095338 3.434863 5.399450 5.250509 3.224502 2.144320 3.906906 3.428140 6.023339 5.890700 6.248257 3.736967 5.852256 7.833481 4.172619 3.755696 2.529651 5.571752 5.439136 0.000000 5.326415 4.657608 9.175198 5.397819 3.430579 2.764604 4.522863 2.180189 5.566630 3.429468 1.097133 5.833709 6.653172 4.423092 3.925323 2.169830 3.440448 7.059855 7.761329 7.937133 6.221162 4.930916 10.215878 2.945934 2.528047 3.762534 5.185595 4.238346 4.353702 0.000000 8.011607 9.003729 4.547205 5.684456 3.640700 3.368419 2.764609 4.814108 2.181742 5.725811 5.582897 1.097148 3.429012 4.696466 7.075008 6.957810 7.616730 2.163881 3.919175 3.432015 9.246303 9.766679 5.852632 4.357271 2.872872 3.085068 3.690908 2.440364 5.605148 5.316524 0.000000 7.722028 9.354663 4.657935 3.069748 3.407237 4.402328 2.767489 5.561657 2.176880 5.867828 6.675294 3.429316 1.096201 2.946607 7.153124 7.836099 8.060227 3.914851 2.167086 3.432003 8.467696 10.412095 4.951536 4.235825 4.968856 4.091620 2.598023 3.787822 5.339489 6.820164 4.341514 0.000000 4.669952 2.766213 11.164027 6.609254 5.424895 4.721971 6.770378 3.444027 7.770123 3.906106 2.169118 8.094698 8.682420 5.954848 3.450903 1.094195 2.181660 9.218897 9.747640 9.989538 5.205133 2.555590 12.107552 4.905268 4.791986 5.550420 7.344075 6.646683 5.001028 2.481753 7.650814 8.722962 0.000000 9.067082 10.573888 2.561911 6.924073 5.606791 5.234325 4.747352 6.570236 3.465057 7.092438 7.580886 2.188301 3.912693 6.232157 8.438412 8.856314 9.246708 1.094192 3.436202 2.166706 10.361092 11.506296 4.023386 6.534230 5.012134 4.485611 5.520336 4.770494 6.640468 7.523129 2.513300 5.008785 9.663493 0.000000 8.801049 10.858206 2.791595 4.984234 5.438177 5.938163 4.730441 7.120813 3.451182 7.194369 8.400425 3.915922 2.170612 5.025137 8.490205 9.544038 9.599189 3.453150 1.093994 2.193183 9.659234 12.041448 2.588274 6.431378 6.433235 5.219738 4.835933 5.564088 6.407458 8.633080 5.013040 2.479962 10.513900 4.347876 0.000000 2.130821 3.492619 10.596263 4.985920 6.193735 5.916504 7.690028 4.761690 8.163370 3.610913 5.159244 8.897418 8.220239 5.389020 2.761793 4.614621 3.442558 9.602148 8.974426 9.637043 1.107150 4.788952 10.937172 6.264299 6.857791 6.075009 8.044707 8.325819 3.721157 6.190253 9.118093 7.895552 5.379956 10.308146 9.228712 0.000000 2.138128 2.276074 11.664756 6.469631 7.141127 6.566633 8.689065 5.174048 9.223139 4.104234 5.217652 9.778241 9.482924 6.637729 2.790654 4.267094 2.911594 10.511690 10.236992 10.727565 1.102425 3.474976 12.141589 7.110595 7.334559 6.800140 9.167406 9.152221 4.503655 6.248147 9.827120 9.289596 4.814089 11.092610 10.604562 1.812662 0.000000 2.056719 3.840642 10.990002 6.298265 7.407579 6.838029 8.858545 5.661211 9.120154 4.328537 6.121078 9.659799 9.153306 6.677467 3.337156 5.476723 4.105115 10.183911 9.701237 10.201964 1.100643 5.170055 11.298800 7.625414 7.732808 6.793253 9.350352 9.471664 4.277082 7.210383 9.874860 8.964559 6.230615 10.767328 9.928256 1.806219 1.811464 0.000000 4.853672 2.135171 12.989609 7.736266 7.222471 6.667484 8.693084 5.234736 9.688293 5.167819 4.238543 10.148743 10.416460 7.384521 4.143724 2.877234 2.793416 11.221227 11.469854 11.842744 4.756489 1.107584 13.795876 6.686728 6.950346 7.400569 9.146206 8.724724 6.163537 4.742320 9.819720 10.304502 2.340528 11.721441 12.110575 4.995449 3.944410 5.706609 0.000000 4.762614 2.131350 12.685647 8.306006 7.488451 6.579953 8.893134 5.151181 9.721450 5.082393 4.181893 9.934691 10.549537 7.830999 4.080423 2.854863 2.761050 10.904437 11.475529 11.638427 5.062259 1.107231 13.587694 7.117094 6.719032 7.185128 9.533632 8.828173 6.069910 4.690423 9.506998 10.619837 2.364028 11.250844 12.189384 5.612621 4.321179 5.884194 1.810181 0.000000 4.715259 2.047508 13.626648 8.689124 8.396548 7.641247 9.903570 6.133009 10.721766 5.732555 5.359598 11.084052 11.377484 8.447233 4.458914 3.952974 3.330164 12.017351 12.293873 12.593604 4.488640 1.099973 14.388443 8.033767 7.984035 8.188065 10.448958 9.996088 6.600766 6.028141 10.789334 11.316754 3.649431 12.447959 12.890709 5.053838 3.493687 5.189873 1.804800 1.804813 0.000000 10.731959 12.878637 2.133876 7.346437 7.546522 7.846972 6.651027 9.096570 5.212356 9.182677 10.374479 5.129495 4.230743 7.322597 10.486729 11.555396 11.620603 4.099686 2.878587 2.780612 11.683720 14.068143 1.107590 8.555428 8.160583 7.020842 6.818061 7.271458 8.359196 10.550306 6.128972 4.746784 12.519973 4.525172 2.380713 11.355254 12.652099 11.855376 14.217232 14.123735 14.913244 0.000000 9.436866 11.775906 2.133474 6.724020 7.181189 7.246484 6.633163 8.303585 5.198768 8.152899 9.663772 5.116279 4.222327 6.807485 9.366256 10.719838 10.601099 4.088609 2.872686 2.771633 10.388151 13.043413 1.107418 8.262200 7.705222 6.291113 6.975272 7.350056 7.224338 10.006764 6.116950 4.739924 11.742574 4.516874 2.383468 10.145884 11.392303 10.449206 13.296396 13.127934 13.814341 1.809507 0.000000 10.905889 13.155632 2.048571 8.319062 8.401809 8.379692 7.646115 9.541462 6.134537 9.521229 10.846100 5.716251 5.368264 8.254116 10.771492 11.970062 11.949636 4.432180 3.962280 3.328744 11.955263 14.371485 1.099846 9.470650 8.646653 7.420417 8.023766 8.182277 8.651854 11.082806 6.595703 6.048107 12.954080 4.490004 3.682085 11.781352 12.930245 12.024290 14.651481 14.353102 15.171958 1.804610 1.804869 0.000000 0.5255930 0.0956566 0.0908858 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 258 258 259 259 259 MxSgAt= 44 MxSgA2= 44. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 16290 NPrTT= 83167 LenC2= 13120 LenP2D= 40694. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 5.26D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 258 258 258 258 258 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1015.29505638427 -1015.38718997040 -0.092133586128 -1015.55110049337 -0.163910522969 -1014.94735314485 0.603747348518 -1015.55921169697 -0.611858552114 -1015.62949240279 -0.070280705819 -1015.63016847127 -0.000676068486 -1015.63023698497 -0.000068513697 -1015.63024728553 -0.000010300566 -1015.63034157642 -0.000094290891 -1015.63034078060 0.000000795826 -1015.63034233020 -0.000001549602 -1015.63034242157 -0.000000091375 -1015.63034244635 -0.000000024773 -1015.63034244846 -0.000000002115 -1015.63034244855 -0.000000000087 -1015.63034244865 -0.000000000097 -1015.63034244861 0.000000000034 -1015.63034245 18 1.011720315499e+03 -5.940228525398e+03 2.126657311209e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=699679682. IVT= 243854 IEndB= 243854 NGot= 939524096 MDV= 250017487 LenX= 250017487 LenY= 249943062 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.38754330e-01 1.20504995e+00 -4.55525560e-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 8 8 8 7 6 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 -0.000806636 -0.005169408 -0.000622228 0.008676978 0.004187132 -0.001072151 -0.006493410 0.000243205 -0.009207416 -0.003508299 -0.079389128 0.035880643 0.005848585 0.010486179 0.007715952 -0.004798900 -0.000385879 -0.012639099 -0.005143334 0.011164138 0.012351524 -0.009631300 -0.002400601 -0.004210532 0.003996818 0.006083925 0.005921950 -0.001682784 0.006751516 0.000161253 0.001888064 0.006492147 0.000504412 0.002649191 0.004558579 -0.001306274 0.001359593 -0.003444142 0.006510234 0.006724808 0.072471846 -0.029855105 -0.013234238 0.004217767 0.001454399 0.000509620 0.008069779 0.001172969 -0.005519595 -0.012789279 0.000203257 0.000604645 -0.000050893 0.000435813 -0.002720434 -0.005142037 0.000530807 0.000622747 0.009020593 -0.009543214 0.000196474 -0.017886363 -0.001231686 0.005057295 -0.012162535 -0.001122141 -0.003836221 0.005531920 -0.011621043 -0.006563823 -0.006747562 -0.005131768 0.001377553 0.000765750 0.004473847 0.001863910 0.002046294 0.004350402 0.002269327 -0.001303597 -0.001601586 0.001930748 -0.002605835 -0.002387768 -0.000114994 -0.002195359 -0.000623288 -0.002844507 0.005558215 -0.000367759 0.002318791 0.004268481 -0.000282832 0.000719820 -0.000413264 0.002557122 0.004009142 0.003200640 -0.000318004 -0.002269997 0.000545795 -0.003646556 -0.003221992 -0.005122924 0.001312068 0.005476696 -0.002292046 0.001510464 0.005382084 -0.002821378 -0.001252190 0.006209841 -0.005037863 -0.000145960 0.001993193 0.007151855 0.005581732 0.001511094 0.007638108 -0.005073906 0.006202537 0.005934857 -0.000129252 -0.005156885 -0.003362995 0.007073490 0.002249666 -0.008644515 0.001965452 -0.004101871 -0.007021117 0.001723969 0.079389128 0.011491059 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1015.64963313055 -1015.64974307209 -0.000109941543 -1015.64974273810 0.000000333998 -1015.64999789637 -0.000255158274 -1015.64999714416 0.000000752209 -1015.64999835256 -0.000001208397 -1015.64999846115 -0.000000108589 -1015.64999856711 -0.000000105967 -1015.64999856805 -0.000000000938 -1015.64999856838 -0.000000000325 -1015.64999856846 -0.000000000087 -1015.64999857 11 1.010529073903e+03 -5.888863776239e+03 2.101684587287e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=699679682. IVT= 243854 IEndB= 243854 NGot= 939524096 MDV= 250017487 LenX= 250017487 LenY= 249943062 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.796565 -18.791764 -18.769966 -14.005929 -9.964178 -9.964114 -9.955239 -9.955130 -9.951529 -9.950232 -9.940200 -9.927286 -9.918376 -9.912665 -9.912093 -9.911186 -9.908236 -9.907905 -9.906570 -9.906173 -9.904369 -9.903287 -9.897766 -0.973353 -0.967137 -0.941333 -0.830200 -0.783288 -0.776971 -0.748717 -0.703882 -0.684047 -0.679672 -0.677885 -0.654641 -0.637883 -0.613965 -0.603256 -0.583043 -0.553290 -0.548912 -0.524169 -0.520076 -0.480943 -0.480366 -0.465539 -0.447344 -0.437608 -0.431461 -0.417941 -0.416877 -0.415251 -0.411736 -0.397225 -0.394323 -0.391103 -0.386537 -0.383694 -0.378559 -0.374728 -0.372536 -0.369222 -0.345003 -0.339989 -0.336015 -0.331281 -0.323262 -0.317279 -0.311665 -0.307800 -0.294655 -0.292381 -0.285314 -0.281682 -0.277359 -0.276050 -0.272360 -0.265814 -0.232435 -0.227783 -0.206375 -0.191096 -0.181606 -0.040523 -0.033317 -0.030351 -0.026486 -0.004860 -0.002944 0.029881 0.044147 0.064274 0.073883 0.086174 0.088404 0.091785 0.093288 0.095208 0.099137 0.112710 0.119300 0.127456 0.136437 0.137753 0.141337 0.145135 0.149730 0.156017 0.156768 0.161600 0.164339 0.166619 0.168905 0.171342 0.177864 0.181399 0.184409 0.190977 0.194170 0.195988 0.200163 0.204338 0.213417 0.218203 0.221241 0.227616 0.231331 0.232380 0.237108 0.250891 0.265494 0.274523 0.288777 0.290452 0.292855 0.295102 0.297935 0.299657 0.307074 0.312172 0.314503 0.318761 0.323227 0.331506 0.338540 0.339635 0.342140 0.352634 0.357030 0.361711 0.366281 0.375906 0.379706 0.383318 0.387903 0.388468 0.395202 0.398551 0.408186 0.412705 0.414010 0.422765 0.426213 0.430022 0.436970 0.441819 0.447190 0.452290 0.466336 0.473297 0.475528 0.492970 0.501762 0.517194 0.529262 0.543826 0.549846 0.560346 0.573742 0.579222 0.594534 0.601331 0.608289 0.614430 0.626769 0.641188 0.646025 0.649007 0.667542 0.678838 0.683473 0.692083 0.733148 0.740288 0.755322 0.757675 0.780844 0.783748 0.790275 0.796942 0.817333 0.823598 0.834614 0.859303 0.864247 0.873008 0.885296 0.913731 0.919855 0.934914 0.944707 0.966003 0.975814 0.990073 1.001801 1.006043 1.018233 1.031217 1.036749 1.045432 1.046606 1.052540 1.064346 1.066472 1.080389 1.090106 1.093101 1.102086 1.130311 1.139481 1.143061 1.153002 1.178316 1.186604 1.209083 1.213028 1.241920 1.287520 1.306248 1.330336 1.346257 1.372345 1.374841 1.410491 1.468815 1.508187 1.752315 1.786335 1.794202 22.278492 22.336169 22.480297 22.511352 22.512748 22.533966 22.542773 22.548301 22.575046 22.590422 22.615239 22.642292 22.661022 22.664229 22.681263 22.719174 22.721889 22.788581 22.795245 31.512424 41.558286 41.559848 41.569286 29.116498 29.116518 29.117336 22.047606 15.956026 15.957160 15.958290 15.955955 15.958393 15.958343 15.948784 15.958567 15.956940 15.956389 15.955535 15.955159 15.954393 15.954944 15.954717 15.954399 15.954680 15.954488 15.953330 2.504397 2.539395 2.573266 2.171641 1.511898 1.541508 1.515245 1.622518 1.666192 1.646781 1.639850 1.576964 1.636841 1.607193 1.654178 1.558414 1.455162 1.466620 1.520351 1.626213 1.323516 1.439596 1.317008 1.560019 1.367736 1.339362 1.212579 1.353198 1.296439 1.165950 1.231728 1.261932 1.192595 1.217167 1.330379 1.349499 1.232759 1.310238 1.262165 1.285708 1.262926 1.141952 1.198416 1.464120 1.460795 1.422819 1.514585 2.026408 1.869028 1.532329 1.623882 1.847660 1.897851 1.542428 1.568228 1.888167 1.141487 1.671500 1.709817 1.841490 1.384052 1.503721 1.631332 1.656018 1.753112 1.709496 1.951459 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3.460793 2.589209 2.860490 2.882541 2.825613 2.903433 2.973330 2.899258 3.109863 2.748910 2.990854 2.898201 2.941547 3.014628 3.088972 2.926506 2.920120 2.602943 2.645534 3.037095 2.638597 2.763359 2.763405 2.741483 2.792368 2.746628 2.802625 2.769966 2.809500 2.728635 2.812391 2.668808 2.761421 2.975537 2.781173 2.770404 2.774565 2.829764 2.835765 2.780889 3.534425 2.936381 3.064788 2.938496 3.056650 5.414932 5.383235 5.400582 57.410858 57.406182 57.419503 57.390615 57.390994 57.392139 57.408198 57.410195 57.408175 57.410055 57.407052 57.401313 57.369175 57.393423 57.391895 57.398637 57.399085 57.383961 57.384267 80.060209 105.841678 105.841548 105.841540 1.010529073903D+03 PT11245.400S Thu Feb 1 07:02:18 2018 Mulliken charges: 1 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 O O O N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.254798 -0.295664 -0.260732 -0.001330 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H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 1 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S 1.13232 0.85942 0.94174 0.90823 1.24180 1.01154 1.17578 0.38462 0.22366 0.41231 1.13232 0.85937 0.94296 0.90516 0.96399 1.15847 1.30879 0.17100 0.36014 0.47705 1.13233 0.85936 0.94537 0.90170 1.14722 1.09318 1.18840 0.33326 0.26918 0.39756 1.16042 0.82962 0.95018 0.75854 0.82472 1.03764 0.85160 0.22976 0.17213 0.22144 1.17436 0.81404 0.73120 0.58552 0.89728 0.83139 0.88978 0.05509 0.05127 0.06255 1.17426 0.81410 0.72029 0.72936 0.88635 0.93685 0.85007 0.10679 0.26476 0.11353 1.17427 0.81415 0.71980 0.71803 0.84168 0.90380 0.92249 0.07695 0.21174 0.23055 1.17436 0.81398 0.75081 0.39641 0.89421 0.90314 0.79474 -0.19133 -0.26930 0.17879 1.17436 0.81403 0.75037 0.39218 0.84211 0.87539 0.87546 0.06016 -0.13358 -0.13855 1.17436 0.81395 0.74955 0.57980 0.91696 0.92371 0.78479 0.17622 0.16001 0.23880 1.17436 0.81402 0.74602 0.57285 0.90927 0.92071 0.78909 0.07861 0.18554 0.25881 1.17440 0.81404 0.75243 0.54634 0.84148 0.88889 0.87900 0.17550 0.22151 0.09163 1.17439 0.81398 0.75127 0.57375 0.83260 0.87448 0.90177 0.13775 0.09669 0.21472 1.17468 0.81369 0.78859 0.35114 0.77275 0.92923 0.79235 0.21903 0.11013 0.21616 1.17440 0.81395 0.76580 0.33803 0.94179 0.77920 0.82219 -0.03862 -0.00355 0.19025 1.17431 0.81409 0.74541 0.52951 0.93186 0.89859 0.80802 0.07987 0.08530 0.27106 1.17442 0.81394 0.76969 0.33981 0.76329 0.93206 0.84502 -0.04507 0.00013 0.19759 1.17434 0.81410 0.74900 0.54573 0.84899 0.86978 0.90899 0.15136 0.10977 0.19413 1.17432 0.81411 0.74589 0.53327 0.86233 0.89960 0.87534 0.17886 0.19676 0.08361 1.17448 0.81403 0.77640 0.32471 0.78588 0.88900 0.85090 0.07701 -0.03527 0.02143 1.17437 0.81432 0.74802 0.69052 0.87649 0.87068 0.87979 0.15018 0.15446 0.16367 1.17435 0.81430 0.74829 0.68670 0.81788 0.85207 0.96373 0.14418 0.14794 0.18701 1.17435 0.81432 0.74829 0.68731 0.90808 0.76389 0.96306 0.17516 0.09225 0.21158 0.50855 0.22796 0.51253 0.28326 0.51102 0.23488 0.51207 0.25257 0.51317 0.26813 0.51022 0.22519 0.51656 0.25707 0.51668 0.25464 0.51436 0.24369 0.51586 0.24820 0.51168 0.23865 0.51542 0.24202 0.51239 0.27035 0.50944 0.23674 0.51438 0.25694 0.51185 0.26826 0.51128 0.26312 0.51311 0.24253 0.51176 0.26770 0.51154 0.26450 0.51307 0.24202 Mulliken charges: 1 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 O O O N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.291431 -0.279248 -0.267554 -0.036054 -0.092505 -0.596376 -0.613468 0.554177 0.488058 -0.518143 -0.449292 -0.385227 -0.371418 -0.167750 0.216561 -0.338032 0.209112 -0.366197 -0.364084 0.321428 -0.522510 -0.536448 -0.538287 0.263496 0.204217 0.254105 0.235360 0.218700 0.264592 0.226369 0.228683 0.241955 0.235946 0.249675 0.242557 0.217263 0.253818 0.228688 0.219891 0.225599 0.244360 0.220535 0.223969 0.244909 0.00000 4.40701988e-01 1.20959737e+00 3.42667265e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.1202 3.0745 0.8710 3.3861 -99.8710 -124.1270 -144.6525 17.4722 3.9814 5.0547 23.0125 -1.2435 -21.7690 17.4722 3.9814 5.0547 149.6415 -11.0620 -19.8483 1.7623 -64.9365 13.5785 -8.9442 19.1093 -14.9821 -16.1940 -10553.3182 -1593.1372 -1175.8062 886.2972 -15.3141 -3.6399 -85.9387 -96.7548 -83.8085 -2059.3006 -2406.7768 -492.0966 -28.4182 44.1031 23.1681 0 -1015.6499986 8.188E-9 1.811E-5 17.1092471,-0.9245148,-16.1847323,12.9901394,2.9601093,3.7580606 C01 [X(C19H21N1O3)] 0.440702 1.2095974 0.3426673 @ 0.000001608 -0.000009199 -0.000013561 -0.000034194 -0.000003686 -0.000015088 0.000013547 0.000024926 -0.000005344 -0.000007479 0.000056468 -0.000028959 -0.000016087 0.000012100 -0.000058388 -0.000007530 -0.000013664 0.000025105 0.000010471 -0.000001179 -0.000006590 0.000025185 0.000045908 0.000014543 -0.000002911 -0.000030570 0.000019718 0.000019324 -0.000044676 -0.000012440 -0.000044823 -0.000009756 -0.000013604 -0.000005105 0.000011227 -0.000011127 0.000013326 0.000025379 -0.000008030 0.000008795 -0.000069842 0.000047576 -0.000034587 0.000000837 0.000025099 0.000015970 -0.000027663 -0.000002158 0.000042737 0.000039959 0.000012132 0.000006280 0.000011632 0.000000191 -0.000011983 -0.000001296 -0.000020581 -0.000005889 -0.000023592 0.000006833 0.000004310 -0.000002187 -0.000006648 0.000040174 0.000033132 0.000021314 -0.000011784 -0.000026550 -0.000000405 0.000008519 -0.000005359 0.000017926 0.000001205 0.000006472 0.000006674 0.000003364 0.000003536 -0.000002079 -0.000004012 -0.000003973 -0.000000094 -0.000004569 -0.000003929 0.000005717 -0.000001535 0.000008739 0.000001761 0.000004471 -0.000005454 0.000012473 -0.000002764 -0.000002608 0.000000503 -0.000005816 -0.000005734 -0.000005452 -0.000008343 0.000000175 0.000011155 0.000003426 0.000003603 0.000000721 0.000003611 0.000003745 -0.000002935 0.000002359 0.000007733 -0.000000360 -0.000008938 -0.000010247 0.000000312 -0.000003181 -0.000000124 0.000000685 -0.000004075 -0.000006596 -0.000000405 -0.000005231 -0.000007868 0.000010105 -0.000007048 -0.000003951 0.000005521 0.000004923 0.000004912 -0.000012629 -0.000001396 0.000009486 -0.000010150 0.000005676 0.000009735 -0.000009038 290.2081999999998 AuxInfo=1/0/N:23,22,21,12,13,11,18,19,16,7,6,10,14,9,8,5,20,17,15,4,3,2,1/E:(4,5)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.2,14.3,15.3,17.3,18.3,19.3,20.1/rA:44OOON1CCCC3C3C3C3C3C3C2C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s8;s9;s9;s4s5;s1s10;s11;s2s15s16;s12;s13;s3s18s19;s1;s2;s3;s5;s6;s6;s7;s7;s10;s11;s12;s13;s16;s18;s19;s21;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000245610 EM64L-G09RevD.01 1-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C19H21NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 290.2081999999998 0 1 AuxInfo=1/0/N:23,22,21,12,13,11,18,19,16,7,6,10,14,9,8,5,20,17,15,4,3,2,1/E:(4,5)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.2,14.3,15.3,17.3,18.3,19.3,20.1/rA:44OOON1CCCC3C3C3C3C3C3C2C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s8;s9;s9;s4s5;s1s10;s11;s2s15s16;s12;s13;s3s18s19;s1;s2;s3;s5;s6;s6;s7;s7;s10;s11;s12;s13;s16;s18;s19;s21;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14482.inp" -scrdir="/scratch/" chk=000245610-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000245610 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 16 16 16 14 12 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 15.9949146 15.9949146 15.9949146 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 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 0 0 0 2 0 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 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 /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000185 0.000053 0.081679 0.026015 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.419067e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1761.0000712279 272 636 272 83 83 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 290.2081999999998 AuxInfo=1/0/N:23,22,21,12,13,11,18,19,16,7,6,10,14,9,8,5,20,17,15,4,3,2,1/E:(4,5)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.2,14.3,15.3,17.3,18.3,19.3,20.1/rA:44OOON1CCCC3C3C3C3C3C3C2C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s8;s9;s9;s4s5;s1s10;s11;s2s15s16;s12;s13;s3s18s19;s1;s2;s3;s5;s6;s6;s7;s7;s10;s11;s12;s13;s16;s18;s19;s21;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.837465 0.000000 9.629923 11.632054 0.000000 5.249442 6.774356 6.957680 0.000000 5.742959 6.565710 6.591841 2.671596 0.000000 4.951635 5.782406 6.530457 3.562735 1.567274 0.000000 7.196677 8.093214 5.772530 3.547653 1.572626 2.611591 0.000000 3.718304 4.262249 7.791015 3.880565 2.582724 1.520416 3.970395 0.000000 7.497357 8.810199 4.251600 3.926860 2.611380 3.147096 1.521506 4.612032 0.000000 2.398989 3.707730 7.964860 3.787499 3.468632 2.555913 4.893775 1.416622 5.290739 0.000000 4.229678 3.768633 9.028996 4.907496 3.387807 2.553699 4.719335 1.415074 5.621356 2.429702 0.000000 7.917172 9.203599 3.684633 5.130946 3.534357 3.498340 2.560356 4.983762 1.421620 5.706187 5.951658 0.000000 7.758322 9.400495 3.763069 3.677225 3.402008 4.093102 2.560470 5.404404 1.416478 5.789784 6.553161 2.431524 0.000000 5.303228 6.539694 6.669767 1.193748 1.477910 2.516875 2.515733 3.082362 3.137986 3.389587 4.077900 4.290928 3.306294 0.000000 1.405196 2.413194 9.290712 4.748033 4.701716 3.861249 6.198306 2.469420 6.685529 1.409633 2.828277 7.104939 7.151995 4.528016 0.000000 3.764937 2.493660 10.226467 5.689497 4.640375 3.856371 6.059892 2.461130 6.952536 2.812082 1.412770 7.304981 7.789171 5.067856 2.453797 0.000000 2.498180 1.406753 10.356017 5.638045 5.195426 4.378213 6.706584 2.857888 7.422430 2.451606 2.453877 7.815473 8.063511 5.271426 1.430166 1.414637 0.000000 8.533041 10.095315 2.383898 5.930261 4.762890 4.605333 3.860033 6.001513 2.466876 6.509988 7.079123 1.406609 2.818689 5.278717 7.895432 8.375083 8.744444 0.000000 8.385928 10.279504 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2.176880 5.867827 6.675294 3.429316 1.096202 2.946607 7.153123 7.836099 8.060227 3.914851 2.167086 3.432003 8.467696 10.412096 4.951537 4.235826 4.968855 4.091620 2.598023 3.787822 5.339489 6.820164 4.341514 0.000000 4.669952 2.766213 11.164027 6.609254 5.424894 4.721971 6.770378 3.444027 7.770123 3.906106 2.169118 8.094698 8.682420 5.954847 3.450903 1.094195 2.181660 9.218897 9.747640 9.989539 5.205134 2.555590 12.107552 4.905268 4.791986 5.550420 7.344074 6.646683 5.001028 2.481753 7.650814 8.722962 0.000000 9.067081 10.573888 2.561911 6.924072 5.606790 5.234324 4.747351 6.570235 3.465057 7.092438 7.580885 2.188301 3.912693 6.232157 8.438411 8.856313 9.246707 1.094192 3.436201 2.166707 10.361092 11.506296 4.023386 6.534230 5.012134 4.485610 5.520336 4.770494 6.640468 7.523129 2.513300 5.008785 9.663493 0.000000 8.801048 10.858206 2.791596 4.984234 5.438177 5.938163 4.730441 7.120813 3.451182 7.194368 8.400424 3.915923 2.170612 5.025138 8.490204 9.544038 9.599188 3.453149 1.093994 2.193183 9.659234 12.041449 2.588274 6.431378 6.433234 5.219738 4.835933 5.564088 6.407457 8.633080 5.013040 2.479962 10.513899 4.347876 0.000000 2.130821 3.492618 10.596263 4.985921 6.193736 5.916505 7.690029 4.761690 8.163371 3.610913 5.159244 8.897418 8.220238 5.389020 2.761793 4.614621 3.442558 9.602148 8.974427 9.637043 1.107150 4.788952 10.937173 6.264300 6.857791 6.075009 8.044707 8.325819 3.721158 6.190254 9.118093 7.895552 5.379956 10.308146 9.228712 0.000000 2.138129 2.276074 11.664757 6.469631 7.141127 6.566634 8.689066 5.174049 9.223139 4.104234 5.217653 9.778241 9.482923 6.637729 2.790655 4.267095 2.911594 10.511690 10.236993 10.727565 1.102425 3.474977 12.141590 7.110595 7.334559 6.800140 9.167406 9.152221 4.503655 6.248148 9.827120 9.289596 4.814088 11.092610 10.604562 1.812662 0.000000 2.056719 3.840641 10.990002 6.298265 7.407579 6.838029 8.858545 5.661211 9.120154 4.328537 6.121078 9.659799 9.153305 6.677467 3.337156 5.476723 4.105115 10.183911 9.701237 10.201964 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11.084052 11.377483 8.447233 4.458915 3.952974 3.330165 12.017351 12.293874 12.593604 4.488641 1.099973 14.388444 8.033767 7.984035 8.188065 10.448958 9.996088 6.600767 6.028142 10.789335 11.316754 3.649431 12.447959 12.890709 5.053838 3.493688 5.189874 1.804800 1.804814 0.000000 10.731959 12.878637 2.133876 7.346437 7.546522 7.846972 6.651027 9.096570 5.212356 9.182676 10.374479 5.129496 4.230743 7.322597 10.486729 11.555396 11.620603 4.099685 2.878587 2.780611 11.683721 14.068144 1.107590 8.555428 8.160583 7.020842 6.818062 7.271458 8.359196 10.550306 6.128971 4.746784 12.519973 4.525172 2.380713 11.355255 12.652100 11.855376 14.217232 14.123736 14.913245 0.000000 9.436866 11.775906 2.133474 6.724021 7.181190 7.246485 6.633163 8.303586 5.198768 8.152900 9.663772 5.116280 4.222327 6.807486 9.366256 10.719839 10.601099 4.088609 2.872686 2.771633 10.388152 13.043414 1.107418 8.262201 7.705222 6.291113 6.975272 7.350056 7.224338 10.006764 6.116950 4.739924 11.742574 4.516874 2.383468 10.145884 11.392303 10.449207 13.296397 13.127935 13.814342 1.809507 0.000000 10.905888 13.155632 2.048571 8.319062 8.401809 8.379692 7.646115 9.541462 6.134537 9.521229 10.846100 5.716251 5.368264 8.254116 10.771491 11.970062 11.949636 4.432179 3.962279 3.328743 11.955263 14.371485 1.099845 9.470650 8.646653 7.420416 8.023767 8.182276 8.651853 11.082806 6.595703 6.048107 12.954080 4.490003 3.682085 11.781352 12.930245 12.024290 14.651480 14.353102 15.171959 1.804610 1.804868 0.000000 C19H21NO3 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 0 290.2081999999998 AuxInfo=1/0/N:23,22,21,12,13,11,18,19,16,7,6,10,14,9,8,5,20,17,15,4,3,2,1/E:(4,5)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.2,14.3,15.3,17.3,18.3,19.3,20.1/rA:44OOON1CCCC3C3C3C3C3C3C2C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s8;s9;s9;s4s5;s1s10;s11;s2s15s16;s12;s13;s3s18s19;s1;s2;s3;s5;s6;s6;s7;s7;s10;s11;s12;s13;s16;s18;s19;s21;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5255930 0.0956566 0.0908858 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 16290 NPrTT= 83167 LenC2= 13120 LenP2D= 40694. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 5.26D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 258 258 258 258 258 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1015.34252382533 -1015.41870536211 -0.076181536789 -1015.55138646485 -0.132681102736 -1014.99311574746 0.558270717386 -1015.59030406066 -0.597188313192 -1015.64842387904 -0.058119818380 -1015.64983488554 -0.001411006503 -1015.64995258419 -0.000117698656 -1015.64997255482 -0.000019970626 -1015.64996390980 0.000008645021 -1015.64996315675 0.000000753048 -1015.64996433076 -0.000001174004 -1015.64996439463 -0.000000063872 -1015.64996450140 -0.000000106774 -1015.64996450766 -0.000000006259 -1015.64996450779 -0.000000000130 -1015.64996450782 -0.000000000031 -1015.64996450781 0.000000000014 -1015.64996451 18 1.010529205043e+03 -5.888863962710e+03 2.101684721931e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=699680134. IVT= 244306 IEndB= 244306 NGot= 939524096 MDV= 250017035 LenX= 250017035 LenY= 249942610 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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. MDV= 939523380 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=699448905. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.57D-14 1.00D-09 XBig12= 4.19D+02 9.97D+00. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.57D-14 1.00D-09 XBig12= 1.93D+02 2.84D+00. 132 vectors produced by pass 2 Test12= 1.57D-14 1.00D-09 XBig12= 1.07D+00 7.50D-02. 132 vectors produced by pass 3 Test12= 1.57D-14 1.00D-09 XBig12= 6.97D-04 2.62D-03. 85 vectors produced by pass 4 Test12= 1.57D-14 1.00D-09 XBig12= 7.11D-08 3.15D-05. 9 vectors produced by pass 5 Test12= 1.57D-14 1.00D-09 XBig12= 8.79D-12 3.36D-07. 3 vectors produced by pass 6 Test12= 1.57D-14 1.00D-09 XBig12= 2.18D-15 2.39D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 625 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 222.31 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 285.919 22.507 214.301 -10.404 15.961 166.712 428.024 48.413 434.571 -29.780 50.432 320.891 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4250.300S Thu Feb 1 07:20:13 2018 -18.79655 -18.79176 -18.76998 -14.00592 -9.96418 -9.96410 -9.95524 -9.95514 -9.95152 -9.95023 -9.94019 -9.92729 -9.91837 -9.91266 -9.91209 -9.91119 -9.90825 -9.90790 -9.90656 -9.90617 -9.90438 -9.90328 -9.89778 -0.97335 -0.96713 -0.94134 -0.83019 -0.78329 -0.77698 -0.74871 -0.70388 -0.68404 -0.67967 -0.67788 -0.65464 -0.63788 -0.61397 -0.60325 -0.58304 -0.55328 -0.54891 -0.52417 -0.52008 -0.48095 -0.48037 -0.46553 -0.44734 -0.43761 -0.43145 -0.41794 -0.41688 -0.41525 -0.41173 -0.39722 -0.39433 -0.39110 -0.38653 -0.38370 -0.37856 -0.37472 -0.37254 -0.36922 -0.34500 -0.33999 -0.33601 -0.33128 -0.32326 -0.31728 -0.31167 -0.30780 -0.29465 -0.29238 -0.28531 -0.28168 -0.27736 -0.27605 -0.27236 -0.26581 -0.23244 -0.22778 -0.20638 -0.19109 -0.18160 -0.04052 -0.03332 -0.03035 -0.02649 -0.00485 -0.00294 0.02989 0.04415 0.06427 0.07388 0.08618 0.08840 0.09177 0.09329 0.09521 0.09914 0.11271 0.11930 0.12746 0.13643 0.13775 0.14134 0.14514 0.14973 0.15602 0.15676 0.16160 0.16433 0.16662 0.16890 0.17134 0.17787 0.18141 0.18443 0.19098 0.19417 0.19598 0.20016 0.20434 0.21343 0.21820 0.22125 0.22762 0.23134 0.23237 0.23712 0.25089 0.26551 0.27451 0.28879 0.29047 0.29280 0.29508 0.29794 0.29967 0.30708 0.31219 0.31450 0.31877 0.32323 0.33151 0.33855 0.33964 0.34215 0.35264 0.35702 0.36171 0.36628 0.37592 0.37971 0.38331 0.38791 0.38849 0.39522 0.39857 0.40820 0.41266 0.41400 0.42272 0.42624 0.43004 0.43700 0.44183 0.44720 0.45229 0.46635 0.47328 0.47554 0.49297 0.50178 0.51722 0.52927 0.54382 0.54984 0.56035 0.57375 0.57922 0.59454 0.60132 0.60830 0.61444 0.62676 0.64118 0.64604 0.64902 0.66756 0.67885 0.68349 0.69207 0.73316 0.74030 0.75533 0.75770 0.78086 0.78377 0.79030 0.79696 0.81734 0.82360 0.83461 0.85931 0.86425 0.87301 0.88529 0.91374 0.91985 0.93492 0.94471 0.96600 0.97581 0.99009 1.00181 1.00606 1.01824 1.03120 1.03675 1.04544 1.04663 1.05254 1.06436 1.06648 1.08040 1.09011 1.09310 1.10210 1.13034 1.13951 1.14305 1.15301 1.17831 1.18658 1.20909 1.21304 1.24193 1.28754 1.30627 1.33034 1.34627 1.37236 1.37487 1.41048 1.46882 1.50822 1.75232 1.78633 1.79421 22.27849 22.33617 22.48031 22.51135 22.51275 22.53396 22.54278 22.54830 22.57505 22.59041 22.61524 22.64229 22.66103 22.66423 22.68127 22.71918 22.72188 22.78859 22.79524 31.51243 41.55830 41.55985 41.56928 1-A. Mulliken charges: 1 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 O O O N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.291435 -0.279271 -0.267564 -0.036057 -0.092476 -0.596240 -0.613512 0.554044 0.488294 -0.518035 -0.449256 -0.385401 -0.371352 -0.167717 0.216549 -0.338137 0.209147 -0.366221 -0.364092 0.321430 -0.522465 -0.536472 -0.538320 0.263457 0.204188 0.254069 0.235360 0.218686 0.264587 0.226359 0.228693 0.241908 0.235977 0.249678 0.242571 0.217254 0.253792 0.228684 0.219884 0.225601 0.244376 0.220542 0.223979 0.244915 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O O N C C C C C C C C C C C C C C C C C C C -0.291435 -0.279271 -0.267564 -0.036057 0.170981 -0.137983 -0.159466 0.554044 0.488294 -0.253448 -0.222896 -0.156708 -0.129444 -0.167717 0.216549 -0.102160 0.209147 -0.116543 -0.121521 0.321430 0.177264 0.153389 0.151117 0.00000 -4.43577595e-01 -1.25234001e+00 -9.94195896e-02 2.85919247e+02 2.25070632e+01 2.14300850e+02 -1.04037438e+01 1.59608481e+01 1.66712165e+02 -12.1729 -3.1556 -0.0011 -0.0008 -0.0006 1.9950 9.1488 16.7148 30.6836 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 7.8553 16.1677 30.4801 32.7272 55.6053 58.6609 74.2248 93.7715 97.4066 121.8111 136.0369 145.3815 163.7622 186.3307 196.6325 221.9873 235.2268 239.5927 253.5900 270.1600 284.9876 316.8167 334.9764 349.1129 373.2436 385.8350 413.7573 425.7831 456.5834 483.0712 500.8295 502.3481 518.4993 546.7314 592.1168 626.5153 631.3550 639.3115 689.7863 709.9488 722.4714 739.1934 746.9182 779.9211 803.2313 812.0847 820.2658 841.7133 878.2591 897.1249 903.8119 922.9558 939.1082 946.3524 959.7496 984.0012 987.8059 992.4919 1003.4577 1024.2692 1040.8433 1111.4297 1111.6081 1112.8356 1113.0482 1115.8469 1143.1475 1156.4177 1156.8556 1163.3766 1176.6893 1181.3790 1199.4296 1202.6300 1210.0435 1226.5473 1234.2151 1255.2667 1276.7238 1306.9618 1308.9999 1316.4170 1340.7653 1380.2554 1383.5811 1404.2379 1418.6015 1432.7299 1436.8265 1442.2794 1457.1043 1463.6806 1466.9998 1467.5805 1471.5772 1473.7643 1474.4474 1481.4884 1497.9214 1502.6109 1579.8056 1583.4819 1616.7210 1623.2481 2185.8713 2959.7811 2960.0385 2975.1659 2978.7552 2993.9760 2994.5273 3047.8726 3048.5157 3049.1082 3067.5252 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