Gaussian 09 GINC-KIMIK2034 CBGUSER 000246329 EM64L-G09RevD.01 30-Jan-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 288.1708999999998 0 1 AuxInfo=1/0/N:21,22,20,18,19,13,10,11,8,9,12,17,15,16,14,7,6,5,3,4,1,2/E:(1,2)(4,5)(7,8)(9,10)(13,14)(19,20)(21,22)/CRV:12.3,13.3,14.3,18.1,19.1,20.1/rA:48OOO1O1O1NNCCCCCCCC3C3C3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s6;s8;s9;s6;s10s11;s7s12;s1s3s14;s2s4s14;s5s7;s1;s2;s17;s18;s19;s8;s8;s9;s9;s12;s12;s10;s10;s11;s11;s13;s13;s7;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27521.inp" -scrdir="/scratch/" chk=000246329.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 000246329 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 16 14 14 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 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 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 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 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 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 /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 R46 R47 R48 1 1 2 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 15 18 16 19 15 16 17 8 9 12 14 17 35 10 23 24 11 25 26 13 29 30 13 31 32 14 27 28 33 34 15 16 20 21 36 37 22 38 39 40 41 42 43 44 45 46 47 48 1.3632 1.4684 1.366 1.4686 1.2057 1.2067 1.2183 1.5001 1.5011 1.4894 1.4717 1.4028 1.0255 1.5373 1.1129 1.1115 1.5376 1.1108 1.1148 1.5342 1.108 1.1048 1.5341 1.1049 1.1081 1.5594 1.1147 1.1192 1.1053 1.1064 1.5603 1.5497 1.5037 1.5128 1.1056 1.1042 1.5122 1.1052 1.1044 1.0981 1.1028 1.0989 1.0963 1.0984 1.1008 1.0988 1.1011 1.0963 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A85 A86 A87 A88 A89 15 16 8 8 9 14 14 17 6 6 6 10 10 23 6 6 6 11 11 25 8 8 8 13 13 29 9 9 9 13 13 31 6 6 6 14 14 27 10 10 10 11 11 33 7 7 7 12 12 15 1 1 3 2 2 4 5 5 7 1 1 1 21 21 36 2 2 2 22 22 38 17 17 17 40 40 41 18 18 18 43 43 44 19 19 19 46 46 47 1 2 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 18 19 9 12 12 17 35 35 10 23 24 23 24 24 11 25 26 25 26 26 13 29 30 29 30 30 13 31 32 31 32 32 14 27 28 27 28 28 11 33 34 33 34 34 12 15 16 15 16 16 3 14 14 4 14 14 7 20 20 21 36 37 36 37 37 22 38 39 38 39 39 40 41 42 41 42 42 43 44 45 44 45 45 46 47 48 47 48 48 118.0867 118.0098 111.2268 111.5633 111.6068 124.4825 115.2117 120.0212 109.4659 108.0859 112.5018 110.0727 109.9543 106.6985 109.4668 112.6204 107.9318 109.9481 109.6546 107.1453 111.002 109.404 109.5967 109.6139 110.5589 106.5589 111.2035 109.544 109.3287 110.5565 109.5935 106.4954 108.1699 113.2982 113.4344 107.9636 108.199 105.5469 110.0097 110.1947 110.1023 110.1787 110.119 106.1718 114.6617 105.996 111.314 111.001 107.4076 106.1716 123.552 109.7402 126.7063 123.0671 110.8701 126.0582 122.559 123.702 113.722 109.6947 100.3771 108.3941 113.5643 112.9889 110.9801 109.5314 100.435 108.3038 113.6152 113.043 111.0539 112.4222 109.7282 112.4248 107.1386 107.9647 106.8764 111.5287 111.5984 111.2808 107.7735 107.4996 106.9282 111.6654 111.3204 111.5939 106.772 107.7739 107.4702 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D116 D117 D118 D119 18 18 15 15 15 19 19 16 16 16 9 9 9 12 12 12 8 8 8 12 12 12 8 8 8 9 9 9 17 17 17 35 35 35 14 14 35 35 6 6 6 23 23 23 24 24 24 6 6 6 25 25 25 26 26 26 8 8 8 29 29 29 30 30 30 9 9 9 31 31 31 32 32 32 6 6 6 27 27 27 28 28 28 7 7 12 12 16 16 7 7 12 12 15 15 5 5 5 7 7 7 1 1 1 36 36 36 37 37 37 2 2 2 38 38 38 39 39 39 1 1 1 1 1 2 2 2 2 2 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 15 15 18 18 18 16 16 19 19 19 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 14 14 14 14 14 14 17 17 17 17 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 3 14 21 36 37 4 14 22 38 39 10 23 24 10 23 24 11 25 26 11 25 26 14 27 28 14 27 28 12 15 16 12 15 16 5 20 5 20 13 29 30 13 29 30 13 29 30 13 31 32 13 31 32 13 31 32 11 33 34 11 33 34 11 33 34 10 33 34 10 33 34 10 33 34 7 15 16 7 15 16 7 15 16 1 3 1 3 1 3 2 4 2 4 2 4 40 41 42 40 41 42 43 44 45 43 44 45 43 44 45 46 47 48 46 47 48 46 47 48 0.1185 179.6922 77.2866 -162.8967 -46.5058 0.5362 -178.727 77.7115 -162.4518 -45.9852 60.5394 -179.5684 -62.0221 -174.1323 -54.2401 63.3062 -60.2503 62.3852 -179.5474 174.4457 -62.9188 55.1485 119.7118 -120.6349 -0.3226 -115.1711 4.4822 124.7946 -37.6584 85.152 -159.8331 136.1903 -100.9994 14.0156 -3.9949 177.4547 -177.566 3.8835 -57.6679 63.4261 179.9228 -176.3344 -55.2404 61.2562 66.3994 -172.5066 -56.0099 57.1987 179.7034 -63.9496 -67.0143 55.4904 171.8374 175.4279 -62.0675 54.2796 55.0822 176.7575 -66.4581 -65.8882 55.787 172.5715 176.9315 -61.3932 55.3912 -54.9128 -176.5976 66.6175 -176.8309 61.4843 -55.3006 66.0802 -55.6046 -172.3895 -68.1159 171.8139 56.1553 168.9268 48.8566 -66.8021 55.1491 -64.9211 179.4202 -126.66 52.8968 -1.5605 177.9964 114.8614 -65.5817 -4.0683 176.6954 -130.3474 50.4163 110.8379 -68.3984 118.8349 -0.2846 -119.0764 -62.6336 178.2469 59.455 170.1059 49.5017 -69.8572 58.7081 -61.8962 178.745 -68.8344 170.5613 51.2024 48.9627 -70.2697 169.6594 -62.4347 178.3328 58.2619 169.8276 50.5951 -69.4757 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 266 288 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 48 48 48 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= 17020 NPrTT= 85618 LenC2= 15201 LenP2D= 47066. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 1.71D-03 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 Using GEDIIS/GDIIS optimizer. local minimum Step number 27 out of a maximum of 266 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00035 0.00254 0.00343 0.00402 0.00497 0.00533 0.00581 0.00600 0.00697 0.00729 0.00774 0.00795 0.01125 0.01205 0.01363 0.01887 0.02033 0.02133 0.02145 0.02806 0.03508 0.03787 0.03968 0.04132 0.04259 0.04437 0.04882 0.04983 0.05051 0.05108 0.05129 0.05323 0.05507 0.05532 0.05652 0.05689 0.05697 0.05808 0.05835 0.05869 0.05899 0.06048 0.06590 0.06766 0.06887 0.07618 0.07893 0.07960 0.07997 0.08277 0.08444 0.08858 0.08874 0.09057 0.09199 0.11612 0.11647 0.11962 0.12355 0.12624 0.13719 0.13756 0.14950 0.15234 0.15662 0.15904 0.15993 0.15995 0.16001 0.16006 0.16043 0.16073 0.16286 0.16532 0.17230 0.17674 0.18566 0.20599 0.21327 0.21759 0.22256 0.22707 0.23732 0.24421 0.24780 0.25030 0.25065 0.25562 0.26362 0.26839 0.27467 0.27671 0.28041 0.28234 0.28590 0.28819 0.30807 0.31094 0.31210 0.31674 0.31793 0.32049 0.32202 0.32303 0.32423 0.32498 0.32577 0.32792 0.32815 0.32840 0.33019 0.33085 0.33117 0.33135 0.33149 0.33201 0.33217 0.33303 0.33568 0.33615 0.33622 0.33825 0.33869 0.33926 0.34080 0.34105 0.34353 0.34893 0.35727 0.36404 0.37652 0.41859 0.43611 0.46860 0.52105 0.87323 0.92492 1.01761 RFO step: Lambda=-1.37561517D-08. 1 2 0.00100151 0.00000094 0.00000088 0.00000004 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 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 A85 A86 A87 A88 A89 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 D116 D117 D118 D119 2.61025 2.83320 2.62766 2.83360 2.36130 2.35975 2.40413 2.80663 2.80907 2.80029 2.77567 2.60896 1.93083 2.91480 2.08570 2.12037 2.91504 2.12009 2.08734 2.92146 2.09336 2.09246 2.92178 2.09228 2.09358 2.95340 2.08173 2.09126 2.09123 2.09778 2.96176 2.92629 2.87833 2.89227 2.08127 2.08573 2.89124 2.08157 2.08601 2.08551 2.08373 2.08728 2.08997 2.08516 2.08364 2.08483 2.08330 2.08971 2.02846 2.03469 1.95474 1.98883 1.98675 2.11531 2.03498 2.12178 1.93808 1.89382 1.93356 1.92467 1.90190 1.87071 1.93356 1.94038 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-0.00252 -0.00261 -0.00282 -0.00275 -0.00026 -0.00023 -0.00022 -0.00030 -0.00027 -0.00026 -0.00027 -0.00024 -0.00023 -0.00053 -0.00056 -0.00060 -0.00051 -0.00053 -0.00057 -0.00047 -0.00049 -0.00054 2.61021 2.83314 2.62762 2.83359 2.36131 2.35979 2.40416 2.80668 2.80914 2.80036 2.77571 2.60896 1.93083 2.91478 2.08571 2.12035 2.91502 2.12007 2.08733 2.92146 2.09336 2.09246 2.92179 2.09229 2.09358 2.95342 2.08172 2.09124 2.09123 2.09777 2.96177 2.92623 2.87826 2.89228 2.08127 2.08574 2.89126 2.08156 2.08602 2.08550 2.08370 2.08734 2.08998 2.08517 2.08365 2.08484 2.08329 2.08972 2.02848 2.03468 1.95474 1.98875 1.98667 2.11528 2.03494 2.12186 1.93805 1.89379 1.93357 1.92466 1.90194 1.87073 1.93353 1.94037 1.88758 1.90032 1.92209 1.87925 1.93224 1.89831 1.90913 1.91094 1.93197 1.88020 1.93658 1.90831 1.89614 1.93256 1.91036 1.87862 1.92563 1.92740 1.97160 1.87580 1.87947 1.88056 1.92162 1.93019 1.90685 1.92987 1.90765 1.86667 1.96412 1.88796 1.91940 1.97683 1.85694 1.85511 2.17583 1.94573 2.16026 2.16251 1.95956 2.16099 2.12284 2.13867 2.02162 1.93079 1.80219 1.88781 1.96050 1.95113 1.92468 1.92885 1.80589 1.88483 1.96257 1.94970 1.92540 1.97751 1.90606 1.89993 1.90616 1.89684 1.87458 1.91199 1.93560 1.93418 1.89090 1.88885 1.90119 1.93774 1.93319 1.91177 1.90036 1.89101 1.88862 -0.02503 -3.11222 1.48318 -2.69898 -0.65918 0.00297 -3.12190 1.48204 -2.69651 -0.65537 1.02250 3.14050 -1.09355 -2.97415 -0.85615 1.19299 -1.01940 1.09613 -3.12742 2.97619 -1.19146 0.86817 1.80838 -2.40362 -0.29628 -2.20404 -0.13285 1.97448 -1.25365 0.94360 2.96268 2.04518 -2.04076 -0.02167 0.06209 -3.06933 3.03858 -0.09284 -0.98006 1.12027 -3.11360 -3.07986 -0.97952 1.06979 1.15445 -3.02840 -0.97909 0.97866 3.11524 -1.12224 -1.16034 0.97624 3.02195 3.06610 -1.08051 0.96520 0.94204 3.07998 -1.15310 -1.15075 0.98720 3.03730 3.06217 -1.08307 0.96703 -0.94402 -3.08215 1.15063 -3.06645 1.07860 -0.97180 1.14842 -0.98972 -3.04012 -1.14867 2.98621 0.95451 3.03208 0.88378 -1.14793 1.01033 -1.13798 3.11350 -2.50299 0.69243 -0.31322 2.88220 1.71956 -1.36820 -0.12468 3.03362 -2.25644 0.90185 1.91504 -1.20985 2.94940 0.82053 -1.22123 -0.20247 -2.33133 1.91009 3.04966 0.96328 -1.15057 1.04598 -1.04040 3.12894 -1.12847 3.06833 0.95448 0.97692 -1.13666 3.06462 -1.03139 3.13823 1.05632 3.07590 0.96233 -1.11958 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000005 0.006022 0.001001 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.048330e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 1 2 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 15 18 16 19 15 16 17 8 9 12 14 17 35 10 23 24 11 25 26 13 29 30 13 31 32 14 27 28 33 34 15 16 20 21 36 37 22 38 39 40 41 42 43 44 45 46 47 48 1.3813 1.4993 1.3905 1.4995 1.2495 1.2487 1.2722 1.4852 1.4865 1.4818 1.4688 1.3806 1.0217 1.5424 1.1037 1.1221 1.5426 1.1219 1.1046 1.546 1.1078 1.1073 1.5461 1.1072 1.1079 1.5629 1.1016 1.1066 1.1066 1.1101 1.5673 1.5485 1.5231 1.5305 1.1014 1.1037 1.53 1.1015 1.1039 1.1036 1.1027 1.1045 1.106 1.1034 1.1026 1.1032 1.1024 1.1058 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A85 A86 A87 A88 A89 15 16 8 8 9 14 14 17 6 6 6 10 10 23 6 6 6 11 11 25 8 8 8 13 13 29 9 9 9 13 13 31 6 6 6 14 14 27 10 10 10 11 11 33 7 7 7 12 12 15 1 1 3 2 2 4 5 5 7 1 1 1 21 21 36 2 2 2 22 22 38 17 17 17 40 40 41 18 18 18 43 43 44 19 19 19 46 46 47 1 2 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 18 19 9 12 12 17 35 35 10 23 24 23 24 24 11 25 26 25 26 26 13 29 30 29 30 30 13 31 32 31 32 32 14 27 28 27 28 28 11 33 34 33 34 34 12 15 16 15 16 16 3 14 14 4 14 14 7 20 20 21 36 37 36 37 37 22 38 39 38 39 39 40 41 42 41 42 42 43 44 45 44 45 45 46 47 48 47 48 48 116.2224 116.5793 111.9985 113.9515 113.8326 121.1981 116.5957 121.5688 111.0436 108.508 110.785 110.2756 108.9709 107.184 110.7847 111.1757 108.1522 108.8787 110.1253 107.6724 110.7074 108.7668 109.3854 109.4882 110.6931 107.7289 110.9574 109.3372 108.6412 110.7263 109.4566 107.6379 110.3333 110.4312 112.9658 107.4717 107.6867 107.7472 110.1005 110.5924 109.2543 110.5722 109.3002 106.9528 112.5425 108.1761 109.9735 113.2624 106.393 106.2824 124.6665 111.4824 123.7729 123.9041 112.2725 123.816 121.6305 122.5375 115.8295 110.6227 103.2575 108.1652 112.3288 111.7927 110.2761 110.5068 103.4742 107.9949 112.4491 111.7085 110.318 113.2992 109.2042 108.8657 109.2105 108.6853 107.4075 109.5475 110.9018 110.8195 108.3425 108.2229 108.931 111.0268 110.7613 109.5358 108.8815 108.3487 108.2091 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D115 D116 D117 D118 18 18 15 15 15 19 19 16 16 16 9 9 9 12 12 12 8 8 8 12 12 12 8 8 8 9 9 9 17 17 17 35 35 35 14 14 35 35 6 6 6 23 23 23 24 24 24 6 6 6 25 25 25 26 26 26 8 8 8 29 29 29 30 30 30 9 9 9 31 31 31 32 32 32 6 6 6 27 27 27 28 28 28 7 7 12 12 16 16 7 7 12 12 15 15 5 5 5 7 7 7 1 1 1 36 36 36 37 37 37 2 2 2 38 38 38 39 39 1 1 1 1 1 2 2 2 2 2 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 15 15 18 18 18 16 16 19 19 19 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 14 14 14 14 14 14 17 17 17 17 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 3 14 21 36 37 4 14 22 38 39 10 23 24 10 23 24 11 25 26 11 25 26 14 27 28 14 27 28 12 15 16 12 15 16 5 20 5 20 13 29 30 13 29 30 13 29 30 13 31 32 13 31 32 13 31 32 11 33 34 11 33 34 11 33 34 10 33 34 10 33 34 10 33 34 7 15 16 7 15 16 7 15 16 1 3 1 3 1 3 2 4 2 4 2 4 40 41 42 40 41 42 43 44 45 43 44 45 43 44 45 46 47 48 46 47 48 46 47 -1.4158 -178.2957 84.9594 -154.6619 -37.789 0.1715 -178.8696 84.9646 -154.4479 -37.4954 58.584 179.9391 -62.6542 -170.3963 -49.0412 68.3655 -58.4047 62.8061 -179.1846 170.5151 -68.2741 49.7352 103.5887 -137.7439 -17.0039 -126.2973 -7.6299 113.1101 -71.8115 54.0871 169.7648 117.203 -116.8985 -1.2208 3.545 -175.8854 174.0803 -5.3501 -56.1544 64.1851 -178.3955 -176.4672 -56.1277 61.2917 66.143 -173.5175 -56.0981 56.0723 178.4868 -64.3018 -66.4846 55.93 173.1414 175.6752 -61.9102 55.3012 53.976 176.4703 -66.0663 -65.9323 56.5621 174.0255 175.4495 -62.0561 55.4073 -54.0889 -176.5952 65.9256 -175.6932 61.8005 -55.6787 65.8001 -56.7063 -174.1855 -65.8266 171.0756 54.6792 173.7142 50.6164 -65.78 57.8789 -65.2189 178.3847 -143.4249 39.6623 -17.9498 165.1374 98.5119 -78.4009 -7.1215 173.8365 -129.2695 51.6885 109.746 -69.2961 169.124 47.1611 -69.8268 -11.4513 -133.4141 109.598 174.7475 55.2055 -65.9098 59.9474 -59.5947 179.2901 -64.6416 175.8164 54.7011 56.0038 -65.0938 175.6241 -59.065 179.8375 60.5554 176.2633 55.1657 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 288.1708999999998 AuxInfo=1/0/N:21,22,20,18,19,13,10,11,8,9,12,17,15,16,14,7,6,5,3,4,1,2/E:(1,2)(4,5)(7,8)(9,10)(13,14)(19,20)(21,22)/CRV:12.3,13.3,14.3,18.1,19.1,20.1/rA:48OOO1O1O1NNCCCCCCCC3C3C3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s6;s8;s9;s6;s10s11;s7s12;s1s3s14;s2s4s14;s5s7;s1;s2;s17;s18;s19;s8;s8;s9;s9;s12;s12;s10;s10;s11;s11;s13;s13;s7;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.506753 0.000000 2.264649 3.595492 0.000000 3.643650 2.262902 3.643590 0.000000 3.632999 4.786698 4.126860 5.305794 0.000000 4.058491 3.545693 4.919748 3.250884 3.516912 0.000000 3.420847 2.574694 2.916022 3.648703 2.300391 3.056003 0.000000 4.948364 4.731465 5.929336 4.742722 3.331726 1.500070 3.676950 0.000000 4.755628 4.176790 5.794791 3.232938 4.952814 1.501142 4.385934 2.476738 0.000000 6.374621 5.251223 7.148371 5.487844 4.611349 2.480042 4.673717 1.537333 2.931971 0.000000 6.225071 4.754626 7.038535 4.233470 5.908330 2.481166 5.261098 2.929473 1.537626 2.513512 0.000000 2.585647 3.544938 3.732408 2.957935 2.860529 1.489394 2.552028 2.471998 2.473523 3.816603 3.818283 0.000000 6.897139 5.703435 7.821112 5.497402 5.830577 2.928798 5.665562 2.531338 2.534558 1.534171 1.534078 4.344939 0.000000 2.393671 2.403264 2.477298 2.461477 2.898740 2.469527 1.471700 3.546296 3.506453 4.696728 4.668929 1.559406 5.353787 0.000000 1.363189 3.367625 1.205656 3.062884 3.404101 3.857109 2.421995 4.865528 4.728028 6.153493 6.046113 2.571055 6.781284 1.560310 0.000000 3.388393 1.365997 3.052537 1.206676 4.366435 2.836499 2.495057 4.214318 3.355950 5.014214 4.310403 2.505819 5.346840 1.549669 2.486547 0.000000 3.918140 3.927024 3.772724 4.911403 1.218316 3.508528 1.402834 3.562457 4.988847 4.620458 5.809925 3.042592 5.862284 2.543924 3.249852 3.815729 0.000000 1.468384 5.710153 2.736358 4.771540 4.702850 5.510151 4.668998 6.346314 6.118190 7.804283 7.618131 4.032755 8.306657 3.782104 2.428838 4.647096 5.059732 0.000000 5.707399 1.468598 4.698250 2.729052 6.243177 4.585360 4.031161 5.814725 4.847679 6.072588 5.144543 4.785358 6.265283 3.785782 4.612772 2.430422 5.360897 6.818358 0.000000 5.322576 4.589268 4.765875 6.044737 2.403850 4.676937 2.434410 4.526835 6.156712 5.251674 6.729881 4.472587 6.630691 3.843808 4.515306 4.868917 1.503711 6.358669 5.885233 0.000000 2.437581 5.920543 3.151268 4.655910 5.991858 6.185564 5.515283 7.247251 6.523454 8.613568 8.006106 4.807720 8.916530 4.441665 3.096024 4.843345 6.183823 1.512760 6.766876 7.467474 0.000000 5.884329 2.434876 4.547052 3.151531 7.038072 5.718086 4.791783 7.040180 5.938103 7.463344 6.422710 5.603225 7.633814 4.427486 4.776316 3.097710 6.173085 6.733603 1.512238 6.718442 6.413566 0.000000 4.850006 4.730389 5.625287 5.112673 2.453284 2.127301 3.151987 1.112941 3.427199 2.185516 3.929366 2.655460 3.497008 3.417212 4.656986 4.357508 2.690419 6.205656 5.958251 3.538539 7.257096 7.141582 0.000000 5.049099 5.637599 6.396773 5.315514 3.658230 2.182165 4.449844 1.111496 2.785690 2.182912 3.371452 2.794670 2.833435 4.147491 5.258099 4.931985 4.201125 6.341399 6.735301 5.257833 7.291073 7.885676 1.784641 0.000000 4.844613 5.147784 6.260702 3.925069 5.261310 2.184007 5.086727 2.790277 1.110766 3.381194 2.182542 2.794756 2.842080 4.109024 5.119626 4.169252 5.534675 6.094407 5.861712 6.796005 6.518513 6.849270 3.793426 2.639866 0.000000 4.515144 3.719452 5.380615 2.343937 5.388804 2.127610 4.437584 3.427317 1.114813 3.926737 2.181792 2.662608 3.497073 3.345201 4.410337 2.797041 5.301879 5.808613 4.210574 6.503042 5.974425 5.137644 4.241651 3.794221 1.790726 0.000000 2.312036 4.040034 3.872151 2.774699 3.773754 2.184976 3.468916 3.257045 2.512476 4.540674 4.032039 1.114693 4.758199 2.178644 2.697601 2.770810 4.055015 3.625862 5.114227 5.518133 4.186017 5.751204 3.638527 3.322747 2.540304 2.435263 0.000000 2.578800 4.412673 3.975341 4.018367 2.129156 2.190183 2.767635 2.512959 3.290095 4.030331 4.562923 1.119236 4.775952 2.185094 2.833935 3.477127 2.735006 3.893450 5.750416 4.197724 4.960511 6.538948 2.395858 2.569107 3.376097 3.675646 1.778766 0.000000 6.598627 4.726774 7.016117 5.375508 4.701255 2.748750 4.372135 2.173198 3.352762 1.107977 2.801398 4.091975 2.173129 4.616407 6.146952 4.776361 4.425549 8.055938 5.458635 4.831567 8.824272 6.909829 2.484236 3.093341 4.066623 4.155493 4.928390 4.424561 0.000000 7.111467 6.229960 7.949382 6.551075 4.935069 3.438792 5.379520 2.173341 3.933453 1.104839 3.480557 4.632198 2.182849 5.554341 6.954926 6.026005 5.064393 8.499973 7.091946 5.529530 9.420120 8.492907 2.524506 2.488048 4.204304 4.975343 5.379833 4.624859 1.773709 0.000000 6.878264 5.499767 7.778036 4.678383 6.919052 3.439640 6.244929 3.929606 2.172998 3.480611 1.104943 4.633765 2.182815 5.513322 6.789947 4.999483 6.858351 8.202547 5.687899 7.817605 8.444697 6.871565 4.975564 4.191180 2.483817 2.524058 4.627512 5.410262 3.816415 4.334048 0.000000 6.450527 4.142422 6.902130 4.017381 6.036448 2.753012 5.026453 3.354973 2.172573 2.802773 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3.931126 2.184521 2.646095 3.503650 3.559823 4.604050 3.179107 5.631774 5.813283 4.680830 6.864653 6.136755 5.721339 4.211551 3.757598 1.797534 0.000000 2.378916 4.027644 3.993971 2.699684 3.927021 2.132861 3.437117 3.328619 2.493662 4.583863 3.999288 1.101606 4.808454 2.165620 2.751465 2.731703 4.121461 3.778315 5.081217 5.576402 4.488151 5.841865 3.679847 3.499661 2.675532 2.289017 0.000000 2.856465 4.419016 3.976571 3.982041 2.517924 2.168003 2.737391 2.562925 3.208789 4.086290 4.529453 1.106647 4.781642 2.172130 2.872796 3.450705 2.888903 4.205584 5.759641 4.278478 5.335394 6.632408 2.505274 2.584563 3.260516 3.559339 1.783649 0.000000 6.690456 4.383870 6.840494 5.155500 5.639304 2.769581 4.176532 2.169256 3.355286 1.107758 2.819451 4.087159 2.181698 4.505154 6.063436 4.523427 4.887234 8.180355 5.066787 5.239558 8.886600 6.559481 2.483122 3.092184 4.058558 4.159774 4.890612 4.498295 0.000000 7.329306 5.910938 7.748184 6.445453 5.856211 3.446243 5.056399 2.176926 3.936719 1.107283 3.503387 4.650747 2.196788 5.427179 6.886093 5.830291 5.363583 8.786881 6.762606 5.644067 9.705095 8.220008 2.525728 2.480926 4.182458 4.974980 5.455136 4.685989 1.788921 0.000000 6.916833 5.776356 8.028289 4.916770 7.575474 3.444289 6.315155 3.931617 2.176344 3.503669 1.107188 4.649070 2.197292 5.652546 6.939115 5.229066 7.262299 8.293288 6.002182 8.214657 8.661743 7.293007 4.973512 4.172235 2.477635 2.527328 4.598926 5.343295 3.841214 4.359405 0.000000 6.414579 4.272101 7.031506 3.999864 6.767967 2.764931 5.111175 3.347723 2.167819 2.817941 1.107876 4.082657 2.181529 4.667818 6.097139 4.049680 6.199405 7.857488 4.445999 7.006400 8.201777 5.854570 4.160502 4.047580 3.089971 2.474200 4.318939 4.920414 2.650579 3.840805 1.787902 0.000000 8.073442 6.246839 8.753343 6.299006 7.605613 3.940412 6.359637 3.505957 3.508854 2.195016 2.194909 5.406982 1.106630 6.277410 7.784026 6.114660 7.091582 9.555534 6.617472 7.621573 10.171219 8.112863 4.350908 3.842476 3.846656 4.350585 5.845533 5.847583 2.506660 2.559855 2.558505 2.506980 0.000000 7.269918 6.508156 8.320422 6.166253 6.880281 3.369272 6.112605 2.827041 2.831371 2.180411 2.181157 4.645627 1.110098 5.858883 7.226392 6.029063 6.655917 8.696853 7.160230 7.391915 9.457488 8.573128 3.838282 2.656347 2.664055 3.845373 4.979509 4.868043 3.093787 2.498774 2.501815 3.094253 1.781390 0.000000 4.401698 2.064654 3.381459 3.758876 3.236898 3.400338 1.021749 3.740608 4.737264 4.459221 5.344491 3.240639 5.589944 2.131940 3.180577 2.514385 2.104051 5.620587 3.456645 2.629219 6.268366 4.332673 3.107063 4.670713 5.543559 4.900206 4.130569 3.628949 3.947631 5.084678 6.385814 4.964116 6.263037 6.305677 0.000000 2.053811 6.472803 3.768288 5.213350 4.696356 5.925760 5.496837 6.820911 6.397682 8.277815 7.921707 4.487057 8.682007 4.468506 3.265826 5.284220 5.528714 1.101361 7.524997 6.937180 2.199168 7.548162 6.753215 6.766608 6.319639 6.007909 3.936543 4.321034 8.560978 8.983237 8.415470 8.199196 9.747540 8.712688 6.365220 0.000000 2.120795 5.860765 2.471826 5.196276 4.010212 6.135806 4.782981 6.957959 6.932202 8.392226 8.369577 4.677302 9.054233 4.082916 2.569421 4.951337 4.698089 1.103720 6.968946 5.928601 2.194308 6.830830 6.636046 7.114953 7.091159 6.590855 4.473682 4.531658 8.486985 9.067766 9.033649 8.461627 10.075835 9.254575 5.565755 1.809340 0.000000 6.460365 2.057057 5.535482 3.766542 6.694359 5.023700 4.390098 5.793877 5.585990 5.770135 5.554128 5.409697 6.269740 4.473041 5.425315 3.279291 5.662786 7.585321 1.101517 6.028713 7.544745 2.200292 5.715574 6.874702 6.692354 5.334423 5.847132 6.308328 4.872119 6.624375 6.296539 4.600544 6.520919 7.286888 3.575947 8.446350 7.806390 0.000000 5.698630 2.118880 5.377884 2.461540 6.738369 4.366541 4.573810 5.483785 4.538344 5.592408 4.638309 4.719189 5.727688 4.072410 4.983875 2.577136 5.952641 6.833531 1.103867 6.716621 6.648842 2.192887 5.693047 6.441937 5.616373 4.009803 4.846500 5.771132 4.929047 6.614591 5.190726 3.751392 6.091889 6.648872 4.088062 7.592132 7.294025 1.810049 0.000000 5.966191 4.296059 4.727789 6.049825 3.362022 4.963794 2.581137 4.617623 6.417353 5.202419 6.890759 4.855362 6.652181 4.049827 4.786881 4.807995 2.206279 7.011883 5.526923 1.103605 7.914565 6.319169 3.600514 5.363718 7.049404 6.843178 5.888299 4.761668 4.752645 5.363928 7.992964 6.627412 7.228960 7.257143 2.316184 7.666252 6.665779 5.340730 6.248055 0.000000 6.001251 5.582724 5.152533 6.889191 2.705801 5.276350 3.254878 4.656298 6.741582 5.486909 7.385297 4.981358 6.966119 4.548878 5.084727 5.717129 2.154241 6.944140 6.962990 1.102663 8.113177 7.761676 3.557389 5.052554 7.111179 7.297240 6.005330 4.486954 5.384161 5.437483 8.462203 7.384211 7.658625 7.318561 3.521949 7.391787 6.519019 6.922051 7.565679 1.798507 0.000000 5.659534 5.151554 4.192362 6.621425 2.836646 5.878907 3.109254 5.672041 7.357040 6.574927 8.111878 5.323665 7.983515 4.397049 4.545088 5.423497 2.151277 6.383229 6.469866 1.104541 7.380469 6.949022 4.634283 6.218353 7.861397 7.677354 6.235185 5.014825 6.290177 6.748265 9.185444 7.946686 8.692302 8.461516 3.251693 7.027850 5.789664 6.484583 7.253058 1.794157 1.778933 0.000000 3.444708 6.859862 4.136185 5.585309 6.395514 7.448371 6.639575 8.579282 7.842290 9.906413 9.256136 6.101452 10.259869 5.591665 4.187439 5.866329 6.925244 2.167576 7.554123 8.213710 1.105965 7.073009 8.496972 8.759065 8.001519 7.177688 5.503156 6.273312 9.969544 10.741649 9.694655 9.291069 11.243399 10.474956 7.268065 2.537403 2.561098 8.560634 7.688147 8.794910 8.907526 8.102463 0.000000 2.719243 5.830834 3.979782 4.141152 6.117098 6.165904 5.947863 7.437800 6.340850 8.660037 7.709416 4.968090 8.831341 4.659270 3.597233 4.684499 6.510477 2.182904 6.427313 7.918907 1.103421 6.134997 7.540943 7.649095 6.529717 5.570435 4.198606 5.364154 8.737854 9.575129 8.058983 7.748928 9.782065 9.061887 6.533658 2.554474 3.109238 7.487395 6.358019 8.368536 8.622077 8.035072 1.791305 0.000000 2.802753 5.223092 2.834994 4.200055 5.631731 6.422038 5.349784 7.611306 6.933446 8.823220 8.227771 5.188027 9.252118 4.350489 3.031941 4.383429 5.860224 2.181259 5.851873 7.089885 1.102617 5.315032 7.481980 7.997696 7.322736 6.252230 4.750783 5.569290 8.725546 9.704267 8.759625 8.092240 10.166941 9.631781 5.819814 3.111186 2.516124 6.840026 6.083746 7.509506 7.918308 7.010352 1.789303 1.795197 0.000000 5.939256 2.724632 4.484864 4.004030 6.711758 6.261783 4.757138 7.233650 6.949076 7.658363 7.381672 6.029254 8.252754 4.676862 4.869005 3.615073 5.858475 6.630948 2.183868 6.315645 6.282876 1.103247 6.987721 8.209208 7.947655 6.461808 6.280380 6.838022 6.912541 8.529841 8.097964 6.588477 8.710632 9.148644 4.162444 7.656327 6.693003 2.554385 3.109374 5.890854 7.383640 6.375356 7.126780 6.437593 5.338948 0.000000 5.161498 2.792657 4.354062 2.850654 6.799458 5.766888 4.961089 7.002316 6.151621 7.526909 6.718056 5.453398 7.846029 4.338268 4.432156 3.031045 6.175878 5.823471 2.179906 7.004206 5.244510 1.102435 6.987135 7.868453 7.082290 5.435909 5.400495 6.383466 6.948939 8.523256 7.267222 6.017885 8.383758 8.650463 4.634378 6.766322 6.155986 3.111282 2.516197 6.744477 8.017424 7.188792 6.121912 5.146896 4.404211 1.794354 0.000000 6.819718 3.443595 5.841711 4.138939 8.006135 6.657193 5.917731 7.749435 6.991926 7.952883 7.193794 6.670288 8.242274 5.588898 5.965711 4.193433 7.174631 7.572559 2.166846 7.736696 7.030193 1.105829 7.736405 8.731879 8.031928 6.369581 6.758064 7.636877 7.185073 8.908528 7.717174 6.291335 8.565469 9.180169 5.317219 8.518443 7.850919 2.542369 2.555762 7.237464 8.751837 7.948116 7.888408 6.917878 6.162964 1.791123 1.788890 0.000000 0.3126722 0.2034814 0.1839802 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= 264 265 265 265 265 MxSgAt= 48 MxSgA2= 48. 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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= 17020 NPrTT= 85618 LenC2= 15136 LenP2D= 46712. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 1.71D-03 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= 262 262 264 264 264 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1070.89532763041 -1071.06630822829 -0.170980597887 -1071.20341704776 -0.137108819463 -1070.32913755486 0.874279492896 -1071.38309458240 -1.053957027540 -1071.43534703833 -0.052252455932 -1071.45689323278 -0.021546194444 -1071.45745540183 -0.000562169050 -1071.45746291758 -0.000007515752 -1071.45747261418 -0.000009696599 -1071.45760733541 -0.000134721235 -1071.45760791077 -0.000000575355 -1071.45760775562 0.000000155148 -1071.45760803038 -0.000000274754 -1071.45760805269 -0.000000022311 -1071.45760805322 -0.000000000535 -1071.45760805339 -0.000000000173 -1071.45760805339 0.000000000009 -1071.45760805 18 1.067238053159e+03 -6.623872753590e+03 2.425531928813e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=699679690. IVT= 243862 IEndB= 243862 NGot= 939524096 MDV= 250017479 LenX= 250017479 LenY= 249943054 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. 3.63902722e-01 -8.97572010e-01 -5.53638961e-02 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 8 7 7 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 1 1 1 0.007999622 0.012375682 0.007477544 0.001389154 0.004571324 -0.018529365 -0.036635610 -0.048457836 -0.035509419 -0.008674820 -0.007837690 0.065517175 -0.019160014 0.067385251 0.017166599 -0.003875367 0.014314976 0.009964705 0.009530183 0.001756864 -0.003259481 0.001069081 -0.010667852 -0.010588579 0.000029710 -0.013534412 -0.005286582 0.001731261 0.003789297 -0.004835108 0.000639107 -0.003191606 0.005390114 -0.002556475 0.003442165 0.000076931 0.006617647 -0.000306237 0.000504326 -0.009942500 0.004486253 -0.000361431 0.036519671 0.033809478 0.026199407 0.003048653 0.018408857 -0.056299426 0.007765576 -0.068049191 -0.006311855 -0.002074895 0.010708678 -0.000375206 0.008979732 -0.001710019 -0.005606194 0.004365630 0.003672809 -0.017295289 -0.003971410 -0.009964628 0.004770265 -0.009471112 -0.006005517 0.005006994 0.001914110 -0.000200950 0.006542898 -0.001204528 0.002424228 0.004334294 -0.000946750 0.005747727 0.000768119 0.002578656 0.006296038 -0.002035677 0.006914932 -0.003376183 -0.004203471 0.006934512 -0.010043340 0.004017079 -0.001696701 -0.000785182 0.000754057 0.000416518 0.002309034 -0.000538437 0.000120038 0.000325531 0.002329252 -0.001386467 0.000435847 -0.001197104 0.001568101 -0.000372661 -0.000047783 -0.001918918 0.001706732 0.000929619 -0.000216264 0.002841893 0.001019152 -0.007290377 -0.002648446 -0.000697417 -0.002550896 0.000202128 0.000949045 0.001054363 -0.005614160 0.005348260 0.000345422 -0.002362280 0.000051544 0.004098607 -0.003293317 0.001551380 -0.000632953 0.000557459 0.002723533 -0.002714792 -0.004275845 0.000412316 -0.005639327 0.002474077 0.000629592 0.002393265 0.003088107 0.002987302 -0.000308358 -0.000741766 -0.002297897 0.000350867 0.000192661 -0.004760534 0.000879945 0.001034066 0.001850553 0.003614169 -0.004918047 0.000764202 0.068049191 0.014284706 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1071.48259078608 -1071.48259649827 -0.000005712196 -1071.48259629607 0.000000202199 -1071.48259652612 -0.000000230045 -1071.48259652909 -0.000000002975 -1071.48259652967 -0.000000000580 -1071.48259652986 -0.000000000185 -1071.48259652982 0.000000000033 -1071.48259653 8 1.066371638715e+03 -6.586539710834e+03 2.407386725145e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=699679690. IVT= 243862 IEndB= 243862 NGot= 939524096 MDV= 250017479 LenX= 250017479 LenY= 249943054 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. (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 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 -18.819367 -18.803935 -18.770046 -18.756836 -18.727579 -14.024743 -13.982431 -10.042635 -10.029378 -9.998489 -9.976562 -9.967233 -9.952889 -9.916346 -9.909394 -9.907918 -9.899746 -9.899513 -9.889944 -9.886971 -9.886246 -9.885217 -1.021036 -1.006609 -0.944230 -0.942046 -0.928585 -0.853163 -0.829384 -0.733541 -0.712081 -0.704576 -0.688656 -0.672108 -0.657523 -0.616825 -0.602107 -0.579165 -0.554632 -0.548050 -0.533551 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22.602960 22.607336 22.615393 22.618753 22.644451 22.673863 22.680939 22.690008 31.531314 31.572478 41.501165 41.519562 41.570968 41.577862 41.593821 29.115589 29.115165 29.116436 29.116549 29.117421 22.044038 22.049038 15.955610 15.956000 15.958188 15.956705 15.959709 15.959500 15.956558 15.958148 15.958293 15.956743 15.955075 15.956792 15.958643 15.957678 15.957693 2.462337 2.498354 2.579527 2.657866 2.813020 2.030995 1.814672 1.595389 1.487681 1.522173 1.552132 1.433222 1.528287 1.568901 1.626225 1.592868 1.399099 1.515246 1.554378 1.778001 1.507516 1.644501 1.221524 1.389486 1.263750 1.450032 1.362912 1.569738 1.433467 1.367063 1.880030 1.348600 1.260996 1.649580 1.347030 1.344939 1.099307 1.308105 1.288089 1.305860 1.348560 1.397429 1.470378 1.422690 1.677218 1.570079 1.399095 1.553814 1.387603 1.563066 1.702784 1.149949 1.843410 1.133300 2.028133 1.572234 1.546403 2.340991 2.452854 2.390058 2.072271 2.357725 1.717307 2.367311 2.309777 2.195227 2.123141 2.227299 1.420845 1.205332 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2.793501 2.764716 2.834880 2.865436 2.935496 2.946213 2.981572 2.898867 2.791929 2.844181 2.741486 2.654511 2.922223 2.715316 2.569138 2.694379 2.601283 2.596568 2.745252 2.621694 2.707345 2.690542 2.669401 2.692954 2.793898 2.734917 2.828038 2.839827 2.872465 2.796389 2.779169 2.899460 2.891094 2.919610 2.791711 3.139366 2.967270 3.174188 3.198529 3.008774 3.815685 4.263014 5.113003 5.174594 5.200549 5.206736 5.505054 57.403338 57.404296 57.405994 57.405484 57.411979 57.401208 57.412588 57.394305 57.383473 57.383448 57.383722 57.409306 57.382147 57.385719 57.383401 80.073006 80.071500 105.847146 105.847158 105.840876 105.843236 105.837395 1.066371638715D+03 PT16811.200S 2018-01-30T03:01:58.000+01:00 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 45 46 47 48 O O O O O N N 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 H H H H H -0.242282 -0.278461 -0.194432 -0.206988 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0.89316 0.93932 0.15317 0.16253 0.22947 0.51840 0.25982 0.51075 0.31061 0.51134 0.31214 0.51593 0.24703 0.51094 0.22888 0.50970 0.22645 0.51232 0.29050 0.51384 0.29526 0.51380 0.29432 0.51217 0.29003 0.51570 0.27229 0.51292 0.29690 0.48338 0.16821 0.51595 0.25958 0.50997 0.24974 0.51598 0.26086 0.51008 0.25117 0.51032 0.27240 0.50453 0.24486 0.50311 0.23864 0.50705 0.27686 0.50822 0.25976 0.50850 0.24153 0.50810 0.25908 0.50805 0.23845 0.50662 0.27495 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 45 46 47 48 O O O O O N N 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 H H H H H -0.251876 -0.291267 -0.227617 -0.232513 -0.273646 -0.088361 -0.434081 -0.366734 -0.378921 -0.393024 -0.393102 -0.435572 -0.398880 0.177536 0.227336 0.212202 0.252201 -0.257206 -0.254584 -0.789167 -0.665766 -0.658968 0.221774 0.178643 0.176514 0.237039 0.260180 0.263846 0.197186 0.190895 0.191887 0.197805 0.212006 0.190182 0.348409 0.224471 0.240296 0.223159 0.238749 0.217283 0.250608 0.258242 0.216081 0.232022 0.249969 0.232826 0.253509 0.218426 0.00000 9.35922683e-01 -9.62383131e-01 1.31845684e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.3789 -2.4461 0.3351 3.4285 -123.1182 -125.4868 -129.7795 -1.7782 -10.3384 5.8653 3.0100 0.6414 -3.6513 -1.7782 -10.3384 5.8653 -102.9983 -95.5739 -41.6881 7.6697 2.1182 35.2517 -3.6196 -4.5278 12.5409 -7.9392 -4486.1873 -2382.1596 -2041.5973 -401.0583 -317.4625 -348.2671 122.1009 -206.7734 100.2295 -1210.8717 -1160.0914 -825.5271 45.9408 -99.4155 -93.5356 0 -1071.4825965 6.774E-9 8.882E-6 2.2378273,0.4768285,-2.7146558,-1.3220343,-7.6863275,4.3607367 C01 [X(C15H26N2O5)] 0.9359227 -0.9623831 0.1318457 @ -0.000004150 -0.000011691 -0.000015671 0.000008115 0.000010209 0.000009400 -0.000002258 -0.000001577 -0.000002130 -0.000002606 -0.000001105 0.000016121 -0.000006470 0.000014328 -0.000000889 0.000015159 -0.000010245 -0.000010185 0.000003351 0.000002527 -0.000013333 0.000003492 0.000014509 -0.000005960 0.000000327 -0.000000432 0.000019359 -0.000005306 0.000000462 0.000003747 -0.000003776 0.000002720 0.000002058 -0.000008830 0.000009865 0.000005901 0.000000115 0.000000428 -0.000000787 -0.000020765 -0.000019742 0.000020285 -0.000008956 0.000014280 0.000007556 0.000014481 -0.000004001 -0.000030725 -0.000000294 -0.000012900 -0.000018099 0.000015931 0.000001175 0.000008172 -0.000010466 0.000004150 -0.000010197 0.000041118 0.000007530 0.000039572 -0.000003999 0.000002432 -0.000006610 0.000001703 -0.000002193 0.000009303 -0.000001323 -0.000003256 0.000000835 -0.000000822 -0.000001754 0.000000223 -0.000000974 -0.000003253 -0.000001085 -0.000001170 0.000000592 -0.000002716 0.000005237 0.000000688 -0.000002589 0.000000070 -0.000004788 0.000000510 -0.000000544 0.000001460 -0.000002749 -0.000000513 0.000001718 -0.000001811 0.000001143 -0.000001620 0.000000921 -0.000000138 0.000000251 -0.000000381 0.000002752 0.000002229 -0.000000751 -0.000000053 0.000000180 -0.000000155 0.000008494 0.000004082 0.000008840 -0.000002629 -0.000002884 -0.000000389 0.000000817 -0.000003247 -0.000003083 -0.000002362 0.000000044 -0.000000050 0.000002894 0.000005193 0.000001103 -0.000008450 0.000002702 -0.000011038 -0.000011988 -0.000001766 -0.000008357 -0.000020136 0.000000102 -0.000003375 -0.000002574 -0.000002377 0.000004106 0.000002255 -0.000003095 0.000003158 -0.000000004 -0.000003686 0.000000184 0.000000293 0.000000722 -0.000004245 0.000002173 -0.000003686 0.000000398 0.000001641 -0.000005282 -0.000004391 288.1708999999998 AuxInfo=1/0/N:21,22,20,18,19,13,10,11,8,9,12,17,15,16,14,7,6,5,3,4,1,2/E:(1,2)(4,5)(7,8)(9,10)(13,14)(19,20)(21,22)/CRV:12.3,13.3,14.3,18.1,19.1,20.1/rA:48OOO1O1O1NNCCCCCCCC3C3C3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s6;s8;s9;s6;s10s11;s7s12;s1s3s14;s2s4s14;s5s7;s1;s2;s17;s18;s19;s8;s8;s9;s9;s12;s12;s10;s10;s11;s11;s13;s13;s7;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000246329 EM64L-G09RevD.01 30-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C15H26N2O5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 288.1708999999998 0 1 AuxInfo=1/0/N:21,22,20,18,19,13,10,11,8,9,12,17,15,16,14,7,6,5,3,4,1,2/E:(1,2)(4,5)(7,8)(9,10)(13,14)(19,20)(21,22)/CRV:12.3,13.3,14.3,18.1,19.1,20.1/rA:48OOO1O1O1NNCCCCCCCC3C3C3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s6;s8;s9;s6;s10s11;s7s12;s1s3s14;s2s4s14;s5s7;s1;s2;s17;s18;s19;s8;s8;s9;s9;s12;s12;s10;s10;s11;s11;s13;s13;s7;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28948.inp" -scrdir="/scratch/" chk=000246329-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 000246329 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 16 14 14 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 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 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 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 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 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 /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| 0.000217 0.000055 0.095848 0.024976 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.750790e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2041.2987073821 272 632 272 85 85 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 48 48 48 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 0 0 0 0 288.1708999999998 AuxInfo=1/0/N:21,22,20,18,19,13,10,11,8,9,12,17,15,16,14,7,6,5,3,4,1,2/E:(1,2)(4,5)(7,8)(9,10)(13,14)(19,20)(21,22)/CRV:12.3,13.3,14.3,18.1,19.1,20.1/rA:48OOO1O1O1NNCCCCCCCC3C3C3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s6;s8;s9;s6;s10s11;s7s12;s1s3s14;s2s4s14;s5s7;s1;s2;s17;s18;s19;s8;s8;s9;s9;s12;s12;s10;s10;s11;s11;s13;s13;s7;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.455034 0.000000 2.330832 3.665152 0.000000 3.405731 2.330212 3.819676 0.000000 3.446632 4.808086 3.199301 5.264341 0.000000 4.161258 3.578277 4.971866 3.243562 4.147321 0.000000 3.590008 2.584283 2.862448 3.655966 2.316646 3.033405 0.000000 5.165931 4.514914 5.804312 4.665083 4.143428 1.485204 3.403803 0.000000 4.833593 4.417480 6.015817 3.458259 5.497179 1.486494 4.436851 2.463628 0.000000 6.549913 5.008074 7.026430 5.394294 5.515056 2.496028 4.440732 1.542446 2.939752 0.000000 6.282430 4.916558 7.206343 4.358801 6.620237 2.493309 5.295165 2.933337 1.542573 2.534461 0.000000 2.727726 3.560828 3.783248 2.933013 3.165826 1.481847 2.521926 2.487695 2.487097 3.837155 3.834628 0.000000 7.053044 5.664754 7.856918 5.551150 6.657294 2.942231 5.548168 2.540768 2.544839 1.545967 1.546139 4.377168 0.000000 2.439260 2.442051 2.489006 2.471750 2.814906 2.499584 1.468822 3.439512 3.639961 4.613679 4.767771 1.562871 5.368995 0.000000 1.381285 3.398848 1.249545 3.071486 2.841235 3.902516 2.459689 4.829501 4.872453 6.119356 6.153239 2.614153 6.835277 1.567296 0.000000 3.273172 1.390498 3.152194 1.248725 4.321537 2.841672 2.471691 4.064412 3.574201 4.858356 4.442714 2.491296 5.353660 1.548527 2.493045 0.000000 3.933823 3.932416 3.173088 4.897384 1.272208 3.855511 1.380604 3.830328 5.312799 4.989941 6.231335 3.187446 6.246269 2.482814 2.948442 3.775646 0.000000 1.499267 5.641295 2.772845 4.565145 4.330933 5.654398 4.833344 6.624267 6.253688 8.035705 7.723381 4.211928 8.527153 3.835318 2.446597 4.550522 4.978921 0.000000 5.587405 1.499476 4.826926 2.774734 6.304103 4.609251 4.077170 5.610367 5.100445 5.814417 5.308146 4.797709 6.221300 3.835096 4.652961 2.459214 5.415562 6.667441 0.000000 5.410321 4.669975 4.276576 6.107788 2.454170 4.960831 2.461394 4.628435 6.447090 5.490204 7.130945 4.579117 6.919856 3.842228 4.333588 4.899091 1.523149 6.354047 6.037756 0.000000 2.491330 5.807323 3.315322 4.499924 5.621351 6.386379 5.654756 7.553409 6.798376 8.846924 8.192022 5.071409 9.200856 4.539471 3.207939 4.772438 6.057917 1.530525 6.535855 7.394151 0.000000 5.799463 2.489307 4.760392 3.328286 6.915911 5.821296 4.872868 6.915207 6.302060 7.271246 6.672594 5.707636 7.677475 4.540244 4.885029 3.217152 6.113731 6.589403 1.529980 6.740033 6.170305 0.000000 5.068245 4.354212 5.346846 4.915782 3.366329 2.112985 2.748126 1.103706 3.406399 2.185679 3.929815 2.647792 3.501479 3.207248 4.529169 4.072006 2.929303 6.475545 5.602924 3.570285 7.495751 6.837524 0.000000 5.367051 5.499622 6.325647 5.354210 4.357028 2.155820 4.167675 1.122050 2.761574 2.182521 3.360658 2.839346 2.827953 4.078227 5.276344 4.874404 4.347805 6.749643 6.623419 5.199400 7.789926 7.877561 1.791345 0.000000 5.033954 5.417657 6.532764 4.286458 5.722750 2.161751 5.091100 2.768962 1.121901 3.372034 2.181314 2.843352 2.834291 4.260495 5.320636 4.454498 5.761619 6.369639 6.175756 6.946860 7.022521 7.317611 3.763042 2.592881 0.000000 4.473538 4.166544 5.728264 2.709096 5.800287 2.110168 4.619752 3.403814 1.104571 3.931126 2.184521 2.646095 3.503650 3.559823 4.604050 3.179108 5.631774 5.813283 4.680830 6.864653 6.136755 5.721339 4.211552 3.757598 1.797533 0.000000 2.378916 4.027644 3.993971 2.699684 3.927021 2.132862 3.437118 3.328620 2.493663 4.583864 3.999289 1.101607 4.808454 2.165620 2.751465 2.731702 4.121461 3.778314 5.081216 5.576403 4.488151 5.841865 3.679848 3.499661 2.675532 2.289016 0.000000 2.856464 4.419015 3.976571 3.982041 2.517924 2.168003 2.737391 2.562925 3.208789 4.086290 4.529452 1.106647 4.781642 2.172130 2.872795 3.450705 2.888903 4.205584 5.759641 4.278478 5.335394 6.632408 2.505274 2.584563 3.260516 3.559338 1.783649 0.000000 6.690456 4.383870 6.840494 5.155501 5.639304 2.769581 4.176532 2.169257 3.355287 1.107758 2.819451 4.087159 2.181698 4.505154 6.063436 4.523428 4.887234 8.180355 5.066788 5.239558 8.886601 6.559482 2.483123 3.092184 4.058558 4.159774 4.890613 4.498295 0.000000 7.329306 5.910938 7.748184 6.445454 5.856211 3.446243 5.056399 2.176926 3.936720 1.107283 3.503386 4.650747 2.196788 5.427179 6.886093 5.830292 5.363583 8.786882 6.762607 5.644068 9.705095 8.220008 2.525728 2.480926 4.182458 4.974980 5.455137 4.685989 1.788921 0.000000 6.916832 5.776357 8.028290 4.916770 7.575474 3.444289 6.315155 3.931617 2.176344 3.503669 1.107189 4.649070 2.197291 5.652546 6.939115 5.229066 7.262299 8.293289 6.002183 8.214657 8.661743 7.293008 4.973513 4.172235 2.477635 2.527329 4.598926 5.343295 3.841214 4.359405 0.000000 6.414579 4.272101 7.031507 3.999865 6.767967 2.764931 5.111175 3.347723 2.167819 2.817941 1.107876 4.082657 2.181529 4.667818 6.097139 4.049680 6.199405 7.857489 4.445999 7.006401 8.201777 5.854571 4.160503 4.047580 3.089971 2.474200 4.318939 4.920414 2.650579 3.840805 1.787902 0.000000 8.073442 6.246839 8.753343 6.299006 7.605612 3.940412 6.359637 3.505957 3.508853 2.195015 2.194908 5.406982 1.106630 6.277409 7.784026 6.114660 7.091581 9.555534 6.617472 7.621572 10.171218 8.112863 4.350908 3.842476 3.846656 4.350585 5.845533 5.847583 2.506660 2.559854 2.558505 2.506980 0.000000 7.269917 6.508156 8.320422 6.166254 6.880280 3.369272 6.112605 2.827041 2.831371 2.180411 2.181157 4.645627 1.110099 5.858883 7.226392 6.029063 6.655917 8.696853 7.160230 7.391915 9.457488 8.573129 3.838282 2.656347 2.664055 3.845373 4.979509 4.868043 3.093787 2.498775 2.501815 3.094253 1.781390 0.000000 4.401697 2.064653 3.381459 3.758877 3.236897 3.400338 1.021748 3.740608 4.737265 4.459222 5.344491 3.240639 5.589944 2.131940 3.180577 2.514384 2.104051 5.620587 3.456645 2.629219 6.268366 4.332673 3.107063 4.670712 5.543559 4.900206 4.130569 3.628949 3.947631 5.084679 6.385814 4.964116 6.263037 6.305677 0.000000 2.053811 6.472803 3.768287 5.213350 4.696356 5.925760 5.496837 6.820911 6.397682 8.277815 7.921707 4.487057 8.682006 4.468505 3.265826 5.284220 5.528714 1.101361 7.524996 6.937180 2.199168 7.548162 6.753216 6.766608 6.319639 6.007909 3.936542 4.321033 8.560978 8.983237 8.415470 8.199197 9.747539 8.712687 6.365219 0.000000 2.120796 5.860765 2.471826 5.196276 4.010213 6.135806 4.782982 6.957959 6.932202 8.392226 8.369578 4.677303 9.054233 4.082916 2.569421 4.951336 4.698089 1.103720 6.968946 5.928602 2.194308 6.830830 6.636046 7.114953 7.091158 6.590855 4.473682 4.531658 8.486985 9.067767 9.033649 8.461627 10.075835 9.254574 5.565755 1.809339 0.000000 6.460365 2.057057 5.535483 3.766542 6.694358 5.023700 4.390098 5.793877 5.585990 5.770135 5.554128 5.409696 6.269739 4.473041 5.425315 3.279291 5.662786 7.585321 1.101517 6.028713 7.544745 2.200292 5.715574 6.874702 6.692353 5.334423 5.847132 6.308327 4.872119 6.624375 6.296539 4.600544 6.520918 7.286888 3.575947 8.446350 7.806390 0.000000 5.698630 2.118881 5.377885 2.461541 6.738369 4.366542 4.573810 5.483786 4.538344 5.592408 4.638309 4.719190 5.727688 4.072410 4.983876 2.577137 5.952641 6.833531 1.103867 6.716622 6.648842 2.192887 5.693048 6.441937 5.616373 4.009804 4.846500 5.771132 4.929047 6.614592 5.190727 3.751393 6.091889 6.648872 4.088063 7.592132 7.294025 1.810049 0.000000 5.966190 4.296059 4.727788 6.049825 3.362021 4.963794 2.581136 4.617623 6.417352 5.202419 6.890759 4.855362 6.652180 4.049826 4.786880 4.807995 2.206278 7.011883 5.526924 1.103604 7.914565 6.319169 3.600513 5.363718 7.049403 6.843178 5.888299 4.761667 4.752645 5.363928 7.992964 6.627412 7.228960 7.257143 2.316184 7.666250 6.665778 5.340730 6.248055 0.000000 6.001251 5.582723 5.152533 6.889192 2.705800 5.276350 3.254878 4.656298 6.741582 5.486909 7.385297 4.981357 6.966118 4.548878 5.084726 5.717129 2.154241 6.944140 6.962990 1.102663 8.113177 7.761676 3.557389 5.052553 7.111178 7.297240 6.005330 4.486954 5.384162 5.437483 8.462203 7.384211 7.658624 7.318561 3.521949 7.391787 6.519019 6.922051 7.565679 1.798506 0.000000 5.659534 5.151553 4.192361 6.621425 2.836645 5.878907 3.109253 5.672041 7.357040 6.574927 8.111878 5.323665 7.983514 4.397049 4.545087 5.423497 2.151277 6.383229 6.469866 1.104541 7.380469 6.949022 4.634282 6.218352 7.861397 7.677354 6.235186 5.014825 6.290177 6.748265 9.185444 7.946686 8.692301 8.461516 3.251693 7.027849 5.789664 6.484583 7.253058 1.794156 1.778933 0.000000 3.444708 6.859862 4.136185 5.585309 6.395514 7.448371 6.639575 8.579282 7.842290 9.906413 9.256136 6.101452 10.259868 5.591665 4.187439 5.866329 6.925243 2.167576 7.554123 8.213709 1.105965 7.073010 8.496972 8.759065 8.001519 7.177688 5.503155 6.273312 9.969544 10.741649 9.694656 9.291069 11.243398 10.474956 7.268064 2.537402 2.561097 8.560633 7.688147 8.794909 8.907526 8.102463 0.000000 2.719244 5.830834 3.979783 4.141151 6.117098 6.165904 5.947863 7.437800 6.340850 8.660037 7.709416 4.968091 8.831341 4.659270 3.597233 4.684499 6.510478 2.182904 6.427313 7.918908 1.103420 6.134997 7.540943 7.649095 6.529716 5.570435 4.198606 5.364154 8.737854 9.575129 8.058983 7.748928 9.782065 9.061887 6.533658 2.554474 3.109238 7.487395 6.358019 8.368535 8.622077 8.035072 1.791306 0.000000 2.802754 5.223091 2.834994 4.200054 5.631731 6.422038 5.349785 7.611306 6.933446 8.823221 8.227771 5.188027 9.252118 4.350488 3.031941 4.383428 5.860224 2.181259 5.851872 7.089885 1.102617 5.315031 7.481980 7.997696 7.322736 6.252230 4.750782 5.569290 8.725546 9.704267 8.759625 8.092240 10.166941 9.631780 5.819813 3.111186 2.516124 6.840026 6.083746 7.509505 7.918307 7.010352 1.789304 1.795198 0.000000 5.939256 2.724632 4.484864 4.004031 6.711758 6.261784 4.757138 7.233650 6.949077 7.658363 7.381672 6.029254 8.252754 4.676862 4.869005 3.615073 5.858475 6.630948 2.183868 6.315645 6.282876 1.103246 6.987722 8.209208 7.947655 6.461809 6.280380 6.838022 6.912542 8.529841 8.097965 6.588477 8.710632 9.148644 4.162444 7.656327 6.693003 2.554385 3.109374 5.890854 7.383640 6.375356 7.126780 6.437593 5.338948 0.000000 5.161498 2.792657 4.354062 2.850654 6.799457 5.766889 4.961089 7.002316 6.151621 7.526909 6.718056 5.453398 7.846028 4.338268 4.432156 3.031045 6.175878 5.823471 2.179905 7.004206 5.244510 1.102435 6.987135 7.868452 7.082290 5.435909 5.400495 6.383465 6.948939 8.523256 7.267223 6.017885 8.383758 8.650463 4.634377 6.766322 6.155986 3.111281 2.516197 6.744477 8.017424 7.188792 6.121912 5.146896 4.404211 1.794354 0.000000 6.819718 3.443595 5.841711 4.138939 8.006134 6.657193 5.917731 7.749435 6.991926 7.952883 7.193794 6.670288 8.242273 5.588898 5.965711 4.193433 7.174631 7.572559 2.166846 7.736696 7.030193 1.105828 7.736405 8.731879 8.031927 6.369581 6.758063 7.636876 7.185073 8.908528 7.717174 6.291335 8.565469 9.180168 5.317219 8.518443 7.850918 2.542369 2.555762 7.237464 8.751837 7.948116 7.888408 6.917878 6.162964 1.791123 1.788890 0.000000 C15H26N2O5 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 0 288.1708999999998 AuxInfo=1/0/N:21,22,20,18,19,13,10,11,8,9,12,17,15,16,14,7,6,5,3,4,1,2/E:(1,2)(4,5)(7,8)(9,10)(13,14)(19,20)(21,22)/CRV:12.3,13.3,14.3,18.1,19.1,20.1/rA:48OOO1O1O1NNCCCCCCCC3C3C3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s6;s8;s9;s6;s10s11;s7s12;s1s3s14;s2s4s14;s5s7;s1;s2;s17;s18;s19;s8;s8;s9;s9;s12;s12;s10;s10;s11;s11;s13;s13;s7;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3126722 0.2034814 0.1839802 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= 17020 NPrTT= 85618 LenC2= 15136 LenP2D= 46712. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 1.71D-03 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= 264 265 265 265 265 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1070.90942431687 -1071.06153306505 -0.152108748175 -1071.16524497620 -0.103711911147 -1070.35048624325 0.814758732942 -1071.42839405661 -1.077907813361 -1071.47325477945 -0.044860722835 -1071.48107814224 -0.007823362795 -1071.48232428764 -0.001246145401 -1071.48237582503 -0.000051537385 -1071.48238370193 -0.000007876903 -1071.48245968517 -0.000075983233 -1071.48245979536 -0.000000110192 -1071.48245969058 0.000000104777 -1071.48246052972 -0.000000839137 -1071.48246057460 -0.000000044884 -1071.48246057616 -0.000000001555 -1071.48246057682 -0.000000000668 -1071.48246057684 -0.000000000017 -1071.48246057686 -0.000000000024 -1071.48246058 19 1.066372371654e+03 -6.586540569900e+03 2.407387030287e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=699680146. IVT= 244318 IEndB= 244318 NGot= 939524096 MDV= 250017023 LenX= 250017023 LenY= 249942598 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= 48. Will process 49 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 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= 939523340 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=699449810. 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 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 1.59D-14 1.00D-09 XBig12= 2.26D+02 5.33D+00. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 1.59D-14 1.00D-09 XBig12= 1.74D+02 2.78D+00. 144 vectors produced by pass 2 Test12= 1.59D-14 1.00D-09 XBig12= 2.31D-01 3.00D-02. 144 vectors produced by pass 3 Test12= 1.59D-14 1.00D-09 XBig12= 1.10D-04 7.33D-04. 72 vectors produced by pass 4 Test12= 1.59D-14 1.00D-09 XBig12= 6.77D-09 6.33D-06. 3 vectors produced by pass 5 Test12= 1.59D-14 1.00D-09 XBig12= 6.57D-13 8.66D-08. 2 vectors produced by pass 6 Test12= 1.59D-14 1.00D-09 XBig12= 3.11D-16 1.30D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 653 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 191.14 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 199.247 2.213 187.563 6.696 -2.864 186.600 282.736 12.238 309.052 5.411 2.612 342.007 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5557.400S 2018-01-30T03:25:26.000+01:00 -18.81937 -18.80393 -18.77005 -18.75683 -18.72759 -14.02472 -13.98241 -10.04263 -10.02938 -9.99848 -9.97656 -9.96723 -9.95288 -9.91634 -9.90938 -9.90791 -9.89975 -9.89951 -9.88994 -9.88696 -9.88623 -9.88521 -1.02104 -1.00661 -0.94423 -0.94205 -0.92858 -0.85316 -0.82938 -0.73354 -0.71208 -0.70457 -0.68865 -0.67211 -0.65752 -0.61682 -0.60211 -0.57916 -0.55463 -0.54805 -0.53355 -0.51638 -0.49775 -0.48794 -0.48429 -0.46181 -0.43544 -0.43106 -0.42330 -0.41959 -0.41069 -0.40634 -0.40198 -0.39650 -0.39448 -0.39030 -0.38505 -0.37903 -0.37054 -0.36323 -0.35770 -0.35416 -0.34982 -0.34824 -0.34441 -0.33872 -0.33652 -0.33334 -0.32968 -0.31962 -0.31279 -0.30627 -0.30300 -0.29572 -0.28870 -0.27761 -0.26983 -0.26778 -0.26449 -0.25317 -0.23983 -0.22808 -0.21784 -0.19934 -0.15893 -0.06474 -0.03580 -0.01715 0.03601 0.05499 0.07319 0.08348 0.08859 0.09102 0.10056 0.10278 0.10624 0.10852 0.10987 0.11252 0.12222 0.12353 0.13081 0.13732 0.14193 0.14667 0.15017 0.15594 0.15799 0.15996 0.16204 0.16495 0.16607 0.17230 0.17276 0.18162 0.18383 0.18730 0.18952 0.19277 0.19378 0.19988 0.20193 0.20451 0.20857 0.21370 0.21718 0.22113 0.23195 0.23749 0.23841 0.25048 0.25619 0.25814 0.26056 0.26538 0.27025 0.27288 0.27806 0.27973 0.28393 0.28951 0.29746 0.30021 0.30482 0.30892 0.31259 0.32303 0.33642 0.34155 0.34919 0.35798 0.36206 0.37473 0.38176 0.38779 0.39014 0.40084 0.40546 0.41185 0.42038 0.42700 0.43676 0.44304 0.45368 0.46486 0.46987 0.47547 0.48320 0.49117 0.50041 0.50876 0.52071 0.52870 0.54182 0.55831 0.56463 0.57227 0.57988 0.59164 0.60273 0.64420 0.65407 0.66634 0.67618 0.72615 0.74744 0.75306 0.77326 0.79332 0.80527 0.80700 0.81507 0.84324 0.84838 0.85483 0.86148 0.86952 0.87533 0.88501 0.89078 0.90019 0.90845 0.92175 0.94529 0.95324 0.96372 0.97521 0.97842 0.99594 1.00029 1.01942 1.03004 1.04168 1.05789 1.06419 1.07120 1.07556 1.08637 1.08682 1.09503 1.10759 1.11202 1.12190 1.12374 1.13510 1.14068 1.15758 1.16465 1.17322 1.18733 1.20616 1.21766 1.22282 1.24449 1.26148 1.27747 1.30009 1.33247 1.38657 1.40074 1.43289 1.47288 1.51719 1.60272 1.69393 1.73230 1.74702 1.77724 1.83686 22.37476 22.43620 22.47954 22.49373 22.50355 22.54879 22.59526 22.60297 22.60734 22.61540 22.61876 22.64445 22.67387 22.68095 22.69002 31.53133 31.57250 41.50117 41.51957 41.57097 41.57786 41.59382 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 45 46 47 48 O O O O O N N 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 H H H H H -0.251896 -0.291327 -0.227599 -0.232636 -0.273631 -0.088540 -0.433999 -0.366100 -0.379067 -0.393365 -0.393005 -0.435064 -0.398685 0.177177 0.227321 0.212458 0.252163 -0.257128 -0.254496 -0.789234 -0.665779 -0.658967 0.221653 0.178511 0.176531 0.237079 0.260099 0.263747 0.197214 0.190902 0.191857 0.197762 0.211990 0.190113 0.348405 0.224453 0.240284 0.223125 0.238738 0.217284 0.250608 0.258251 0.216080 0.232006 0.249978 0.232818 0.253484 0.218423 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 O O O O O N N C C C C C C C C C C C C C C C -0.251896 -0.291327 -0.227599 -0.232636 -0.273631 -0.088540 -0.085594 0.034063 0.034544 -0.005248 -0.003386 0.088782 0.003419 0.177177 0.227321 0.212458 0.252163 0.207609 0.207367 -0.063090 0.032284 0.045758 0.00000 6.92897351e-01 1.02000879e+00 5.47030774e-01 1.99247253e+02 2.21339735e+00 1.87563458e+02 6.69555743e+00 -2.86409044e+00 1.86599720e+02 -19.9668 -13.5747 -9.6099 0.0002 0.0004 0.0007 9.6473 23.4968 28.3632 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 7.8095 21.6278 25.7809 33.3884 42.1394 48.6881 53.4589 64.0920 80.2897 96.1495 104.2670 106.9901 109.3352 127.5922 150.8354 168.6172 195.8725 209.5788 218.7309 235.2559 254.2845 282.7950 290.8996 296.5038 308.4155 343.6591 352.5918 373.7947 383.6120 417.7808 439.6994 448.9115 453.5669 514.3929 532.4668 555.3475 575.8174 600.0031 616.8250 644.0875 718.8340 729.4314 752.4705 778.2101 799.9621 802.6234 815.5209 820.4726 837.8602 848.9261 853.8499 878.0809 909.7734 947.5235 958.5977 973.0438 993.2248 1004.4806 1007.7137 1017.4731 1040.0352 1041.4866 1046.0170 1085.1381 1094.5935 1097.4166 1101.3299 1116.9786 1136.8247 1146.2553 1156.2368 1156.8483 1159.7126 1160.5472 1166.7360 1235.7951 1258.1357 1267.4593 1272.6176 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