Gaussian 09 GINC-KIMIK2033 CBGUSER 000180523 EM64L-G09RevD.01 5-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 228.1586999999999 0 1 AuxInfo=1/0/N:16,18,15,13,11,9,7,5,4,6,8,10,14,12,17,1,3,2/CRV:15.3,17.1/rA:48OOO1CCCCCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s9;s1s10;s11;s12;s13;s15;s2s3s14;s2;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s1;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3832.inp" -scrdir="/scratch/" chk=000180523.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 000180523 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 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 1 1 1 1 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 2 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 16 18 18 18 12 45 17 18 17 5 6 19 20 7 21 22 8 23 24 9 25 26 10 27 28 11 29 30 12 31 32 13 33 34 14 35 15 36 37 17 38 39 16 40 41 42 43 44 46 47 48 1.4343 0.9909 1.3744 1.454 1.2114 1.5346 1.5347 1.107 1.1075 1.5347 1.107 1.1072 1.5338 1.1076 1.1068 1.5347 1.1072 1.107 1.5341 1.1065 1.1106 1.5347 1.107 1.1071 1.5337 1.1109 1.1052 1.5345 1.1071 1.107 1.5471 1.1133 1.5352 1.1069 1.1069 1.4967 1.1149 1.1101 1.5272 1.1076 1.1076 1.0959 1.0956 1.0959 1.0951 1.0952 1.0942 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 17 5 5 5 6 6 19 4 4 4 7 7 21 4 4 4 8 8 23 5 5 5 9 9 25 6 6 6 10 10 27 7 7 7 11 11 29 8 8 8 12 12 31 9 9 9 13 13 33 1 1 1 10 10 14 11 11 11 15 15 36 12 12 12 17 17 38 13 13 13 16 16 40 15 15 15 42 42 43 2 2 3 2 2 2 46 46 47 1 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 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 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 45 18 6 19 20 19 20 20 7 21 22 21 22 22 8 23 24 23 24 24 9 25 26 25 26 26 10 27 28 27 28 28 11 29 30 29 30 30 12 31 32 31 32 32 13 33 34 33 34 34 10 14 35 14 35 35 15 36 37 36 37 37 17 38 39 38 39 39 16 40 41 40 41 41 42 43 44 43 44 44 3 14 14 46 47 48 47 48 48 110.2822 116.8857 111.429 109.8841 109.8547 109.9408 109.8107 105.7661 111.416 109.9103 109.8559 109.8656 109.8392 105.8008 111.2886 109.7746 109.8819 109.8291 110.0578 105.8658 111.4407 109.8558 109.8889 109.8573 109.8721 105.7702 111.4128 110.0127 110.0875 110.2393 108.984 105.9548 111.4417 109.8874 109.8676 109.8587 109.8472 105.783 111.0726 109.473 110.3476 108.7609 110.552 106.5107 111.4416 109.8523 109.8661 109.8689 109.8765 105.78 104.8609 109.321 108.4218 111.5301 112.3355 110.1649 111.494 109.9536 109.9631 109.7769 109.7834 105.7077 111.3786 109.2756 111.099 108.7214 110.9149 105.2302 111.722 109.8498 109.8568 109.705 109.7093 105.8275 111.6007 111.1865 111.6073 107.4211 107.3677 107.4292 122.0761 109.1588 128.7649 102.6181 110.1818 108.8834 112.0485 112.0031 110.7785 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D120 D121 D122 45 45 45 18 18 17 17 17 6 6 6 19 19 19 20 20 20 5 5 5 19 19 19 20 20 20 4 4 4 21 21 21 22 22 22 4 4 4 23 23 23 24 24 24 5 5 5 25 25 25 26 26 26 6 6 6 27 27 27 28 28 28 7 7 7 29 29 29 30 30 30 8 8 8 31 31 31 32 32 32 9 9 9 33 33 33 34 34 34 1 1 1 10 10 10 35 35 35 11 11 11 36 36 36 37 37 37 12 12 38 38 39 39 13 13 13 40 40 40 41 41 41 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 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 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 12 12 12 17 17 18 18 18 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 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 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 16 16 16 16 16 16 16 16 16 10 14 35 3 14 46 47 48 7 21 22 7 21 22 7 21 22 8 23 24 8 23 24 8 23 24 9 25 26 9 25 26 9 25 26 10 27 28 10 27 28 10 27 28 11 29 30 11 29 30 11 29 30 12 31 32 12 31 32 12 31 32 13 33 34 13 33 34 13 33 34 1 14 35 1 14 35 1 14 35 15 36 37 15 36 37 15 36 37 17 38 39 17 38 39 17 38 39 16 40 41 16 40 41 16 40 41 2 3 2 3 2 3 42 43 44 42 43 44 42 43 44 178.8976 -61.4074 58.7122 -1.7494 178.1323 169.394 49.9134 -71.7676 179.9687 57.944 -58.0775 57.858 -64.1667 179.8117 -58.1057 179.8696 63.8481 179.9481 58.1477 -57.889 -57.974 -179.7743 64.189 57.997 -63.8033 -179.8401 -179.998 58.0088 -57.9632 -57.9475 -179.9407 64.0873 58.0385 -63.9547 -179.9267 179.8796 57.3116 -59.0918 -58.3517 179.0803 62.6769 57.8185 -64.7496 178.8471 179.9921 57.9747 -58.0187 -58.0156 179.9671 63.9736 57.9477 -64.0697 179.9368 178.0054 57.8846 -59.0278 -59.5569 -179.6777 63.4099 56.334 -63.7867 179.3008 -179.9965 57.9975 -57.9712 -57.9625 -179.9685 64.0628 58.0026 -64.0035 -179.9721 -75.7324 166.0598 41.8152 44.8102 -73.3976 162.3578 161.4186 43.2108 -81.0338 -179.9932 -57.9986 57.9973 -57.9968 63.9978 179.9938 57.9875 179.9821 -64.0219 66.9648 -53.1713 -168.8443 -177.5367 62.3272 -53.3458 -52.0798 -172.2159 72.1111 -179.9936 58.0213 -57.9981 57.9098 -64.0753 179.9053 -57.8805 -179.8656 64.115 151.1914 -28.9372 -88.346 91.5253 26.8966 -153.232 -60.0506 -179.9724 60.091 62.0178 -57.904 -177.8406 177.8691 57.9474 -61.9893 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 268 288 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= 14196 NPrTT= 69846 LenC2= 9881 LenP2D= 30511. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 1.14D-03 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 268 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00078 0.00259 0.00277 0.00300 0.00307 0.00307 0.00308 0.00310 0.00311 0.00313 0.00317 0.00407 0.00532 0.00795 0.01669 0.02037 0.03401 0.03403 0.03404 0.03404 0.03405 0.03408 0.03422 0.03444 0.03475 0.03487 0.04038 0.04480 0.04550 0.04767 0.04768 0.04768 0.04769 0.04771 0.04775 0.04796 0.04807 0.04814 0.04847 0.05248 0.05479 0.05527 0.05563 0.07543 0.08335 0.08347 0.08408 0.08415 0.08440 0.08442 0.08443 0.08445 0.08446 0.08448 0.09479 0.10170 0.10552 0.12134 0.12244 0.12259 0.12274 0.12286 0.12288 0.12290 0.12292 0.12293 0.12305 0.12892 0.15895 0.15954 0.16000 0.16014 0.16042 0.16070 0.16724 0.18185 0.19448 0.21657 0.21890 0.21903 0.21909 0.21910 0.21910 0.21911 0.21969 0.22027 0.23258 0.23574 0.25342 0.26153 0.26865 0.28942 0.28969 0.28993 0.28995 0.28997 0.29011 0.29019 0.29063 0.29257 0.29569 0.31184 0.31828 0.32161 0.32346 0.32482 0.32597 0.32854 0.32857 0.32861 0.32871 0.32898 0.32902 0.32907 0.32910 0.32912 0.32917 0.32920 0.32922 0.32927 0.32929 0.32937 0.32954 0.32987 0.33141 0.33394 0.34138 0.34151 0.34215 0.34246 0.34294 0.34681 0.36187 0.39157 0.39579 0.48694 0.50743 0.86204 RFO step: Lambda=-4.86724954D-08. 1 2 0.00113603 0.00000088 0.00000059 0.00000003 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 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 D120 D121 D122 2.77535 1.88501 2.62421 2.80988 2.38158 2.91992 2.91984 2.09837 2.09765 2.92007 2.09870 2.09817 2.91864 2.09804 2.09977 2.92012 2.09821 2.09834 2.91690 2.09904 2.09040 2.92036 2.09848 2.09822 2.90325 2.09517 2.09700 2.92020 2.09838 2.09838 2.93172 2.10642 2.92115 2.09832 2.09849 2.86744 2.09506 2.08698 2.91790 2.09647 2.09639 2.09106 2.08952 2.09112 2.07582 2.08346 2.08360 1.86636 2.02486 1.97880 1.90667 1.90795 1.90627 1.90639 1.85358 1.97938 1.90671 1.90666 1.90601 1.90734 1.85353 1.97556 1.90693 1.90463 1.90619 1.91245 1.85414 1.97898 1.90708 1.90652 1.90703 1.90667 1.85335 1.97030 1.90626 1.92108 1.90759 1.89365 1.86176 1.97940 1.90649 1.90682 1.90642 1.90713 1.85335 1.96928 1.91211 1.91575 1.88571 1.90518 1.87315 1.97936 1.90688 1.90670 1.90677 1.90656 1.85333 1.86579 1.93282 1.91630 1.94766 1.90737 1.89377 1.97894 1.90812 1.90788 1.90585 1.90555 1.85329 1.96039 1.89687 1.94619 1.88304 1.90347 1.87066 1.97289 1.90486 1.90494 1.91162 1.91193 1.85380 1.93659 1.94729 1.93697 1.88139 1.87747 1.88132 2.13578 1.95127 2.19612 1.82639 1.92171 1.92260 1.94248 1.94290 1.90675 -3.12376 -0.99867 1.09228 -0.02782 3.11080 -3.12579 1.06830 -1.03575 3.12408 0.99366 -1.02702 0.99375 -1.13667 3.12584 -1.02769 3.12508 1.10439 3.12784 0.99964 -1.02077 -1.02479 3.13019 1.10978 0.99556 -1.13264 3.13013 3.13990 1.00818 -1.01243 -1.01248 3.13898 1.11838 1.00820 -1.12353 3.13905 3.10421 0.97824 -1.06026 -1.05036 3.10686 1.06836 0.97400 -1.15197 3.09272 3.13416 1.00336 -1.01708 -1.01727 3.13512 1.11468 1.00339 -1.12741 3.13534 3.07278 0.97122 -1.08141 -1.08518 3.09644 1.04381 0.93860 -1.16295 3.06759 -3.13973 1.01194 -1.00863 -1.00889 -3.14041 1.12221 1.01168 -1.11983 -3.14040 -1.13231 3.03515 0.94064 0.98429 -1.13143 3.05724 3.01594 0.90022 -1.19429 3.14026 -1.01199 1.00988 -1.01135 1.11958 3.14146 1.00908 3.14002 -1.12129 1.04735 -1.03483 -3.09312 3.12363 1.04145 -1.01684 -1.05705 -3.13923 1.08567 -3.13810 1.01323 -1.00580 1.01289 -1.11896 -3.13799 -1.00643 -3.13828 1.12588 2.73525 -0.40945 -1.45770 1.68079 0.56862 -2.57607 -1.03841 -3.13669 1.04805 1.08965 -1.00862 -3.10708 3.11639 1.01811 -1.08034 0.00010 -0.00002 -0.00003 -0.00002 -0.00010 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00004 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 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0.00017 0.00021 0.00017 0.00020 0.00024 0.00021 0.00018 0.00022 0.00018 -0.00003 -0.00003 0.00000 -0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00002 0.00086 0.00086 0.00086 0.00081 0.00081 0.00081 0.00085 0.00085 0.00085 0.00005 0.00004 0.00004 0.00004 0.00003 0.00003 0.00001 0.00001 0.00001 0.00024 0.00010 0.00013 0.00025 0.00011 0.00014 0.00024 0.00010 0.00013 -0.00009 -0.00008 -0.00006 -0.00008 -0.00007 -0.00005 -0.00008 -0.00007 -0.00005 0.00027 0.00051 0.00015 0.00032 0.00057 0.00020 0.00032 0.00056 0.00020 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00003 -0.00003 0.00029 0.00035 0.00032 0.00018 0.00025 0.00021 0.00049 0.00055 0.00052 -0.00008 -0.00006 -0.00005 -0.00008 -0.00006 -0.00004 -0.00007 -0.00005 -0.00004 -0.00019 -0.00029 -0.00039 -0.00049 -0.00027 -0.00037 0.00005 0.00005 0.00006 0.00004 0.00005 0.00005 0.00002 0.00003 0.00003 0.00020 0.00000 -0.00006 -0.00007 -0.00007 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00003 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00006 -0.00001 0.00003 -0.00001 0.00001 0.00000 -0.00011 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00005 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00005 -0.00011 0.00005 0.00000 0.00000 -0.00003 -0.00001 -0.00001 -0.00001 -0.00001 0.00003 -0.00001 0.00001 -0.00001 -0.00005 -0.00001 0.00000 0.00002 0.00004 0.00000 0.00002 0.00003 -0.00003 0.00001 -0.00001 -0.00001 0.00005 -0.00003 0.00001 0.00001 -0.00001 -0.00005 0.00001 -0.00003 0.00002 -0.00001 0.00002 -0.00002 -0.00001 0.00005 -0.00001 0.00009 -0.00008 -0.00004 0.00001 0.00003 -0.00002 0.00001 -0.00002 -0.00001 0.00007 0.00002 -0.00002 0.00001 -0.00012 0.00004 0.00001 0.00001 -0.00002 0.00002 -0.00001 -0.00001 0.00003 0.00006 0.00002 0.00001 -0.00003 -0.00010 0.00001 0.00001 0.00000 0.00002 -0.00002 -0.00002 -0.00001 0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00005 -0.00005 0.00000 -0.00009 -0.00003 0.00009 0.00000 0.00000 0.00002 -0.00068 -0.00060 -0.00056 -0.00011 -0.00007 0.00022 0.00029 0.00022 -0.00017 -0.00015 -0.00014 -0.00016 -0.00014 -0.00013 -0.00015 -0.00012 -0.00012 0.00011 0.00012 0.00013 0.00012 0.00013 0.00013 0.00009 0.00010 0.00010 0.00013 0.00009 0.00010 0.00010 0.00006 0.00008 0.00009 0.00005 0.00006 0.00023 0.00019 0.00026 0.00020 0.00016 0.00023 0.00023 0.00019 0.00026 -0.00029 -0.00027 -0.00025 -0.00024 -0.00022 -0.00019 -0.00026 -0.00023 -0.00021 0.00019 0.00004 0.00007 0.00020 0.00005 0.00008 0.00014 0.00000 0.00003 0.00016 0.00012 0.00013 0.00013 0.00009 0.00009 0.00012 0.00008 0.00008 0.00002 -0.00006 -0.00003 0.00014 0.00006 0.00009 0.00010 0.00002 0.00005 -0.00018 -0.00015 -0.00017 -0.00013 -0.00009 -0.00012 -0.00015 -0.00011 -0.00014 -0.00005 -0.00012 -0.00004 0.00007 -0.00001 0.00007 -0.00005 -0.00013 -0.00005 0.00020 0.00016 0.00018 0.00017 0.00013 0.00014 0.00018 0.00014 0.00015 0.00095 0.00099 0.00105 0.00109 0.00092 0.00096 0.00009 0.00009 0.00009 0.00012 0.00013 0.00012 0.00010 0.00011 0.00010 0.00044 -0.00002 0.00001 -0.00012 -0.00013 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00010 -0.00001 0.00005 0.00000 0.00001 0.00000 -0.00017 -0.00006 -0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 -0.00008 0.00002 0.00010 -0.00002 -0.00002 -0.00001 -0.00005 -0.00002 -0.00003 0.00001 0.00002 0.00000 0.00002 -0.00001 -0.00011 -0.00001 0.00004 0.00003 0.00005 0.00002 0.00006 0.00001 -0.00002 -0.00001 -0.00001 -0.00003 0.00010 -0.00003 -0.00001 -0.00001 -0.00002 -0.00004 0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00002 -0.00002 0.00003 0.00000 0.00023 -0.00017 -0.00006 0.00004 0.00002 -0.00002 0.00000 -0.00001 -0.00002 0.00005 -0.00024 -0.00015 0.00016 -0.00004 0.00021 0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00002 -0.00004 -0.00010 0.00012 0.00008 -0.00002 -0.00004 0.00002 0.00001 0.00000 -0.00001 -0.00001 -0.00003 -0.00001 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00007 -0.00013 0.00006 0.00001 0.00007 -0.00001 0.00000 -0.00014 0.00007 -0.00093 -0.00085 -0.00084 0.00003 -0.00004 -0.00238 -0.00243 -0.00255 0.00021 0.00023 0.00023 0.00017 0.00019 0.00019 0.00021 0.00023 0.00023 0.00028 0.00033 0.00030 0.00032 0.00037 0.00034 0.00027 0.00032 0.00029 0.00010 0.00006 0.00010 0.00009 0.00005 0.00009 0.00008 0.00004 0.00008 0.00109 0.00105 0.00112 0.00101 0.00097 0.00105 0.00108 0.00104 0.00111 -0.00024 -0.00023 -0.00021 -0.00020 -0.00019 -0.00016 -0.00024 -0.00023 -0.00021 0.00043 0.00013 0.00020 0.00045 0.00016 0.00022 0.00039 0.00010 0.00016 0.00007 0.00004 0.00007 0.00006 0.00002 0.00005 0.00004 0.00001 0.00003 0.00028 0.00045 0.00012 0.00046 0.00062 0.00029 0.00042 0.00058 0.00025 -0.00017 -0.00014 -0.00017 -0.00012 -0.00010 -0.00012 -0.00016 -0.00014 -0.00016 0.00024 0.00023 0.00028 0.00025 0.00024 0.00028 0.00044 0.00043 0.00047 0.00012 0.00010 0.00013 0.00009 0.00007 0.00010 0.00011 0.00009 0.00011 0.00076 0.00070 0.00067 0.00060 0.00065 0.00059 0.00014 0.00015 0.00014 0.00017 0.00018 0.00017 0.00012 0.00013 0.00013 2.77579 1.88499 2.62423 2.80977 2.38145 2.91992 2.91985 2.09836 2.09765 2.92007 2.09870 2.09817 2.91864 2.09804 2.09976 2.92012 2.09821 2.09834 2.91691 2.09903 2.09038 2.92035 2.09849 2.09822 2.90315 2.09516 2.09705 2.92020 2.09839 2.09838 2.93154 2.10637 2.92113 2.09832 2.09849 2.86743 2.09504 2.08701 2.91790 2.09648 2.09639 2.09106 2.08952 2.09113 2.07582 2.08345 2.08361 1.86628 2.02488 1.97890 1.90665 1.90793 1.90626 1.90635 1.85356 1.97935 1.90672 1.90668 1.90601 1.90736 1.85351 1.97545 1.90691 1.90467 1.90622 1.91250 1.85415 1.97904 1.90709 1.90650 1.90702 1.90666 1.85333 1.97040 1.90624 1.92107 1.90758 1.89363 1.86172 1.97940 1.90648 1.90683 1.90642 1.90715 1.85333 1.96926 1.91213 1.91575 1.88594 1.90502 1.87309 1.97940 1.90690 1.90668 1.90677 1.90654 1.85331 1.86584 1.93258 1.91615 1.94781 1.90734 1.89397 1.97895 1.90813 1.90786 1.90586 1.90555 1.85327 1.96035 1.89676 1.94631 1.88312 1.90345 1.87062 1.97291 1.90487 1.90494 1.91161 1.91192 1.85377 1.93658 1.94729 1.93698 1.88138 1.87747 1.88132 2.13586 1.95114 2.19618 1.82640 1.92178 1.92259 1.94249 1.94276 1.90682 -3.12470 -0.99952 1.09144 -0.02779 3.11077 -3.12817 1.06588 -1.03830 3.12429 0.99389 -1.02679 0.99392 -1.13648 3.12602 -1.02748 3.12530 1.10462 3.12813 0.99997 -1.02047 -1.02447 3.13056 1.11012 0.99583 -1.13233 3.13042 3.14000 1.00824 -1.01233 -1.01239 3.13903 1.11847 1.00828 -1.12348 3.13913 3.10529 0.97929 -1.05914 -1.04935 3.10783 1.06941 0.97508 -1.15093 3.09383 3.13392 1.00313 -1.01728 -1.01747 3.13493 1.11451 1.00315 -1.12763 3.13513 3.07321 0.97136 -1.08122 -1.08473 3.09660 1.04403 0.93899 -1.16286 3.06775 -3.13966 1.01198 -1.00856 -1.00884 -3.14039 1.12226 1.01172 -1.11983 -3.14037 -1.13203 3.03560 0.94075 0.98475 -1.13080 3.05753 3.01636 0.90081 -1.19404 3.14009 -1.01213 1.00972 -1.01148 1.11949 3.14133 1.00892 3.13988 -1.12146 1.04759 -1.03460 -3.09284 3.12387 1.04169 -1.01656 -1.05662 -3.13880 1.08614 -3.13798 1.01333 -1.00567 1.01298 -1.11889 -3.13790 -1.00632 -3.13819 1.12599 2.73601 -0.40875 -1.45703 1.68140 0.56927 -2.57548 -1.03827 -3.13654 1.04819 1.08982 -1.00845 -3.10690 3.11651 1.01825 -1.08021 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000096 0.000011 0.005333 0.001136 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.500394e-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 1 1 2 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 16 18 18 18 12 45 17 18 17 5 6 19 20 7 21 22 8 23 24 9 25 26 10 27 28 11 29 30 12 31 32 13 33 34 14 35 15 36 37 17 38 39 16 40 41 42 43 44 46 47 48 1.4687 0.9975 1.3887 1.4869 1.2603 1.5452 1.5451 1.1104 1.11 1.5452 1.1106 1.1103 1.5445 1.1102 1.1112 1.5453 1.1103 1.1104 1.5436 1.1108 1.1062 1.5454 1.1105 1.1103 1.5363 1.1087 1.1097 1.5453 1.1104 1.1104 1.5514 1.1147 1.5458 1.1104 1.1105 1.5174 1.1087 1.1044 1.5441 1.1094 1.1094 1.1065 1.1057 1.1066 1.0985 1.1025 1.1026 -DE/DX = 0.0001|-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|-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 12 17 5 5 5 6 6 19 4 4 4 7 7 21 4 4 4 8 8 23 5 5 5 9 9 25 6 6 6 10 10 27 7 7 7 11 11 29 8 8 8 12 12 31 9 9 9 13 13 33 1 1 1 10 10 14 11 11 11 15 15 36 12 12 12 17 17 38 13 13 13 16 16 40 15 15 15 42 42 43 2 2 3 2 2 2 46 46 47 1 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 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 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 45 18 6 19 20 19 20 20 7 21 22 21 22 22 8 23 24 23 24 24 9 25 26 25 26 26 10 27 28 27 28 28 11 29 30 29 30 30 12 31 32 31 32 32 13 33 34 33 34 34 10 14 35 14 35 35 15 36 37 36 37 37 17 38 39 38 39 39 16 40 41 40 41 41 42 43 44 43 44 44 3 14 14 46 47 48 47 48 48 106.9347 116.0161 113.3768 109.2441 109.3176 109.2215 109.2282 106.2022 113.4101 109.2464 109.2433 109.2065 109.2825 106.1993 113.1913 109.2588 109.1273 109.2168 109.5754 106.2342 113.3874 109.2679 109.2354 109.2646 109.2442 106.1893 112.8899 109.2209 110.0699 109.2971 108.4983 106.6711 113.4113 109.2337 109.2528 109.23 109.2703 106.1892 112.8317 109.5556 109.7642 108.0435 109.1589 107.3236 113.4093 109.2562 109.2457 109.2502 109.2378 106.1883 106.9017 110.7424 109.7958 111.5925 109.2843 108.5048 113.3848 109.3271 109.3135 109.1972 109.1801 106.1859 112.3223 108.6824 111.5085 107.89 109.0605 107.1809 113.0382 109.1404 109.1449 109.5275 109.5453 106.2149 110.9583 111.5715 110.9801 107.7957 107.5712 107.792 122.3714 111.7997 125.8286 104.6445 110.1059 110.157 111.2962 111.3198 109.2488 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D119 D120 D121 45 45 45 18 18 17 17 17 6 6 6 19 19 19 20 20 20 5 5 5 19 19 19 20 20 20 4 4 4 21 21 21 22 22 22 4 4 4 23 23 23 24 24 24 5 5 5 25 25 25 26 26 26 6 6 6 27 27 27 28 28 28 7 7 7 29 29 29 30 30 30 8 8 8 31 31 31 32 32 32 9 9 9 33 33 33 34 34 34 1 1 1 10 10 10 35 35 35 11 11 11 36 36 36 37 37 37 12 12 38 38 39 39 13 13 13 40 40 40 41 41 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 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 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 12 12 12 17 17 18 18 18 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 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 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 16 16 16 16 16 16 16 16 10 14 35 3 14 46 47 48 7 21 22 7 21 22 7 21 22 8 23 24 8 23 24 8 23 24 9 25 26 9 25 26 9 25 26 10 27 28 10 27 28 10 27 28 11 29 30 11 29 30 11 29 30 12 31 32 12 31 32 12 31 32 13 33 34 13 33 34 13 33 34 1 14 35 1 14 35 1 14 35 15 36 37 15 36 37 15 36 37 17 38 39 17 38 39 17 38 39 16 40 41 16 40 41 16 40 41 2 3 2 3 2 3 42 43 44 42 43 44 42 43 -178.9785 -57.2195 62.5831 -1.5937 178.2357 -179.0945 61.2093 -59.3443 178.9965 56.9325 -58.844 56.9377 -65.1263 179.0972 -58.8824 179.0536 63.2771 179.2122 57.275 -58.4857 -58.7164 179.3464 63.5857 57.0414 -64.8958 179.3435 179.9032 57.7643 -58.0079 -58.0107 179.8504 64.0783 57.7654 -64.3734 179.8544 177.858 56.049 -60.7483 -60.1812 178.0097 61.2125 55.8061 -66.003 177.1998 179.5741 57.4884 -58.2743 -58.2852 179.6291 63.8663 57.4901 -64.5956 179.6416 176.0574 55.647 -61.9604 -62.1765 177.4131 59.8057 53.778 -66.6324 175.7602 -179.8932 57.98 -57.7901 -57.8054 -179.9321 64.2977 57.965 -64.1617 -179.9319 -64.8768 173.9015 53.8945 56.3957 -64.8259 175.1671 172.8007 51.579 -68.428 179.9238 -57.9826 57.8621 -57.9462 64.1475 179.9922 57.8163 179.9099 -64.2454 60.0087 -59.2913 -177.2226 178.9706 59.6707 -58.2606 -60.5646 -179.8645 62.2041 -179.7999 58.054 -57.6279 58.0341 -64.112 -179.7938 -57.664 -179.8101 64.508 156.718 -23.4597 -83.5199 96.3024 32.5797 -147.5979 -59.4966 -179.7189 60.0487 62.4324 -57.7899 -178.0223 178.5558 58.3335 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 228.1586999999999 AuxInfo=1/0/N:16,18,15,13,11,9,7,5,4,6,8,10,14,12,17,1,3,2/CRV:15.3,17.1/rA:48OOO1CCCCCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s9;s1s10;s11;s12;s13;s15;s2s3s14;s2;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s1;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.316128 0.000000 2.902849 2.263826 0.000000 5.353627 8.562823 7.850085 0.000000 6.697899 9.817234 9.248874 1.534640 0.000000 4.332608 7.309392 6.792484 1.534749 2.536055 0.000000 7.821894 11.076916 10.366040 2.535825 1.534708 3.900980 0.000000 3.001767 6.069658 5.354791 2.533275 3.898894 1.533842 5.069100 0.000000 9.155262 12.336689 11.739262 3.901017 2.536234 5.072289 1.534683 6.396416 0.000000 2.353224 4.831584 4.425768 3.898451 5.070658 2.534607 6.396461 1.534092 7.606890 0.000000 10.323396 13.599501 12.890175 5.072078 3.901344 6.398980 2.536252 7.605352 1.534714 8.916321 0.000000 1.434303 3.653418 2.921211 5.062359 6.391054 3.894921 7.598100 2.529309 8.909869 1.533654 10.134311 0.000000 11.646361 14.861672 14.245676 6.398716 5.072313 7.608367 3.901126 8.915657 2.536079 10.142968 1.534473 11.436224 0.000000 2.432928 2.340775 2.445006 6.388612 7.605676 5.072708 8.908204 3.893300 10.140337 2.546992 11.435430 1.547108 12.675464 0.000000 12.839605 16.127410 15.419388 7.609383 6.400224 8.919575 5.073558 10.142657 3.902221 11.444420 2.537306 12.671593 1.535244 13.966939 0.000000 14.151278 17.388287 16.758663 8.915908 7.606993 10.143045 6.396378 11.440313 5.070761 12.677640 3.897733 13.964183 2.534689 15.209470 1.527158 0.000000 2.981420 1.374407 1.211423 7.557046 8.873195 6.359001 10.091204 5.027108 11.397171 3.873298 12.626449 2.514305 13.925434 1.496676 15.163090 16.454232 0.000000 5.338761 1.453969 2.689083 9.829822 11.140471 8.643173 12.347274 7.327558 13.652101 6.177537 14.871366 4.874092 16.171228 3.702889 17.400062 18.693050 2.410472 0.000000 5.635507 8.547566 7.874258 1.106977 2.176261 2.177084 2.766014 2.764934 4.194420 4.192215 5.190405 5.189071 6.581215 6.525990 7.688439 9.046809 7.596690 9.759333 0.000000 5.174266 8.788579 7.798666 1.107516 2.176288 2.175819 2.767743 2.763309 4.195454 4.191609 5.192218 5.171263 6.582600 6.605155 7.690245 9.048346 7.666527 9.990314 1.765850 0.000000 7.095993 9.801527 9.484448 2.176579 1.106954 2.767371 2.176067 4.194164 2.766947 5.190808 4.195023 6.583161 5.191308 7.657521 6.583126 7.687429 8.981898 11.159772 2.541284 3.093629 0.000000 6.735972 10.013568 9.422222 2.176059 1.107190 2.767681 2.175904 4.193489 2.767355 5.191666 4.195228 6.569895 5.191788 7.726416 6.583420 7.687927 9.041944 11.363242 3.093135 2.538311 1.765975 0.000000 4.389933 7.570799 7.025880 2.175399 2.767159 1.107574 4.194659 2.175302 5.191830 2.768173 6.582263 4.181147 7.688711 5.251619 9.051997 10.204090 6.591897 8.928144 3.093330 2.536446 3.091215 2.536350 0.000000 4.925774 7.288624 7.110200 2.176168 2.766445 1.106762 4.194473 2.177621 5.190960 2.767158 6.581706 4.202903 7.687727 5.150332 9.051288 10.203055 6.510114 8.668415 2.541852 3.092887 2.535688 3.089939 1.766885 0.000000 7.700666 11.252600 10.327420 2.766875 2.176117 4.195015 1.107189 5.188013 2.176115 6.579578 2.767468 7.671357 4.195169 9.065106 5.193128 6.579032 10.173736 12.475638 3.088485 2.536362 3.092998 2.538683 4.393363 4.735493 0.000000 8.017121 11.064250 10.383827 2.766962 2.176417 4.194943 1.107024 5.188316 2.176180 6.578930 2.767092 7.682507 4.194961 9.006436 5.192790 6.578747 10.120210 12.290408 2.534878 3.091249 2.540245 3.093120 4.735744 4.394434 1.765673 0.000000 3.478209 6.053865 5.391629 2.760360 4.190917 2.176856 5.183872 1.106510 6.576504 2.179970 7.680604 2.777191 9.044248 4.120390 10.197964 11.539163 5.090494 7.237520 2.529296 3.078956 4.395145 4.732627 3.093342 2.548210 5.360103 5.064159 0.000000 2.656769 6.376736 5.271183 2.777392 4.202647 2.180912 5.200999 1.110641 6.590342 2.166906 7.697661 2.733414 9.058995 4.230274 10.214937 11.554405 5.182046 7.534448 3.105003 2.544117 4.744502 4.397658 2.534677 3.098989 5.080464 5.382982 1.770171 0.000000 9.450395 12.324128 11.925687 4.195363 2.767519 5.191877 2.176366 6.580571 1.107010 7.687508 2.176025 9.048632 2.766873 10.179248 4.195788 5.190957 11.481951 13.667776 4.394929 4.736774 2.536112 3.090779 5.371665 5.071800 3.093239 2.540210 6.708467 6.948449 0.000000 9.183529 12.493723 11.876650 4.195318 2.767600 5.192225 2.176185 6.580433 1.107107 7.688338 2.175950 9.039308 2.767052 10.231457 4.195770 5.191122 11.529316 13.834737 4.735715 4.394605 3.090194 2.536499 5.072848 5.370465 2.539189 3.093134 6.934566 6.716773 1.765746 0.000000 2.461998 5.223451 4.782404 4.187907 5.184403 2.760277 6.574850 2.173419 7.681492 1.110890 9.043734 2.163810 10.197797 2.890984 11.542806 12.720994 4.250238 6.575778 4.730194 4.386297 5.364297 5.065565 2.529216 3.084697 6.703558 6.932229 3.095279 2.522233 7.804076 7.602063 0.000000 3.309730 4.777437 4.878094 4.205191 5.206784 2.780678 6.594730 2.180354 7.704184 1.105185 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7.808823 6.695675 7.825155 9.149025 11.558375 3.095258 2.529667 1.776000 0.000000 4.429266 7.674737 7.010229 2.179821 2.806318 1.110232 4.255490 2.178717 5.281843 2.817819 6.695164 4.221446 7.828890 5.268938 9.214017 10.387836 6.628156 9.030410 3.095124 2.539502 3.114401 2.585461 0.000000 4.956405 7.512664 7.160801 2.178797 2.814080 1.111152 4.249483 2.184045 5.282370 2.789421 6.685705 4.245960 7.823825 5.218735 9.202169 10.378805 6.621520 8.911925 2.529172 3.094457 2.577304 3.152312 1.776805 0.000000 7.750626 11.522630 10.412238 2.811050 2.180112 4.258578 1.110322 5.280265 2.180092 6.693099 2.815268 7.803604 4.257228 9.192036 5.288959 6.692836 10.343403 12.747528 3.121467 2.592274 3.095417 2.537180 4.459705 4.788655 0.000000 8.062595 11.407577 10.513549 2.812470 2.179744 4.248939 1.110393 5.280001 2.179880 6.672004 2.808760 7.812687 4.251697 9.154470 5.280496 6.684070 10.333902 12.658605 2.575984 3.149167 2.533731 3.095627 4.785238 4.430864 1.775748 0.000000 3.427900 6.336588 5.462752 2.792275 4.243740 2.179164 5.262278 1.110763 6.676755 2.179344 7.805281 2.828803 9.191241 4.219823 10.367812 11.729904 5.250568 7.530364 2.567777 3.095129 4.450505 4.779820 3.094388 2.551966 5.429583 5.143698 0.000000 2.576473 6.475792 5.227908 2.840485 4.272638 2.186700 5.316433 1.106190 6.716983 2.165571 7.862909 2.748330 9.238891 4.226097 10.427882 11.782623 5.211269 7.623085 3.181954 2.608371 4.802923 4.450282 2.524160 3.101918 5.200561 5.506732 1.778323 0.000000 9.535411 12.649787 12.052010 4.251978 2.808062 5.275847 2.179800 6.685897 1.110469 7.805019 2.179861 9.187574 2.811045 10.329079 4.253650 5.275779 11.683195 14.019208 4.446197 4.791406 2.579430 3.128032 5.446657 5.156612 3.095546 2.537761 6.808911 7.063585 0.000000 9.278330 12.760254 11.968966 4.255312 2.814451 5.290222 2.179943 6.691472 1.110329 7.829788 2.180281 9.185697 2.812873 10.369180 4.255897 5.280056 11.697730 14.105718 4.785414 4.447978 3.140380 2.585661 5.170997 5.474589 2.533273 3.095473 7.031524 6.832055 1.775813 0.000000 2.601383 5.191693 4.738018 4.245852 5.262561 2.786690 6.683499 2.181165 7.810281 1.108718 9.201561 2.155171 10.376757 2.811448 11.748366 12.943779 4.199134 6.554880 4.773300 4.466071 5.408331 5.159194 2.574327 3.073880 6.834925 7.024707 3.096005 2.540808 7.904598 7.744128 0.000000 3.378367 4.932956 4.900443 4.260611 5.307948 2.840103 6.699687 2.184576 7.847298 1.109685 9.216720 2.170424 10.407203 2.721825 11.762207 12.969403 4.157102 6.357536 4.420349 4.798055 5.178142 5.522215 3.205800 2.601655 7.059857 6.794111 2.512686 3.086739 7.756739 7.997794 1.786998 0.000000 10.335135 14.074261 12.997979 5.286929 4.257037 6.698598 2.812815 7.828213 2.180160 9.211347 1.110413 10.371883 2.180008 11.736542 2.812222 4.252382 12.916872 15.316419 5.452356 5.180340 4.788853 4.453358 6.831096 7.044148 2.588079 3.131212 7.921775 7.788555 3.095615 2.535579 9.316583 9.485525 0.000000 10.564563 13.972298 13.072429 5.282436 4.251478 6.685617 2.811166 7.821555 2.180027 9.188546 1.110417 10.371619 2.179851 11.699307 2.811013 4.249433 12.901766 15.234811 5.155145 5.476121 4.440175 4.787690 7.040663 6.798500 3.138866 2.579169 7.722810 7.990451 2.535820 3.095767 9.448799 9.281526 1.775828 0.000000 2.123270 3.903212 3.007996 5.236256 6.663366 4.231723 7.781750 2.762932 9.176649 2.175761 10.345645 1.114671 11.719953 2.178769 12.916977 14.271879 2.790548 4.992447 5.134376 5.367308 6.822303 7.008983 4.755620 4.477229 7.873865 7.709520 2.567944 3.003822 9.290903 9.432599 3.079225 2.557638 10.418349 10.288179 0.000000 11.811066 15.322825 14.507113 6.696152 5.288500 7.835336 4.256728 9.211373 2.813906 10.393265 2.180985 11.735554 1.110386 12.939414 2.179740 2.804850 14.260271 16.664865 7.040736 6.825466 5.466781 5.172283 7.757471 7.957702 4.450790 4.788267 9.454981 9.325846 3.135823 2.586660 10.330079 10.524103 2.536194 3.096202 11.924420 0.000000 12.011269 15.227992 14.572776 6.691579 5.282858 7.823030 4.254803 9.204612 2.812784 10.371831 2.180872 11.734174 1.110471 12.904407 2.179581 2.801707 14.245413 16.588707 6.812281 7.051714 5.162744 5.461519 7.941340 7.739782 4.791475 4.446297 9.287912 9.494107 2.583351 3.136585 10.448175 10.339317 3.096262 2.536518 11.809803 1.775821 0.000000 2.721189 2.846539 3.021823 6.678991 7.796620 5.248619 9.195426 4.248866 10.363290 2.781863 11.741317 2.176659 12.937406 1.108657 14.300886 15.508300 2.136615 4.185800 7.014633 6.848959 7.868606 7.740503 5.156765 5.369299 9.328948 9.435522 4.774478 4.470526 10.413215 10.324311 2.582979 3.027570 11.850687 11.926531 3.090243 12.909278 12.977627 0.000000 3.448769 2.492760 3.282823 6.648198 7.798526 5.263858 9.161237 4.223641 10.354664 2.812652 11.704097 2.209719 12.920662 1.104385 14.261183 15.485512 2.148633 3.956942 6.728897 7.015415 7.698308 7.967711 5.500023 5.122414 9.437901 9.211809 4.374558 4.755232 10.276142 10.486432 3.194108 2.521018 11.925830 11.739596 2.548848 13.029527 12.857999 1.781047 0.000000 12.916245 16.631817 15.579796 7.830279 6.693733 9.213916 5.284691 10.390757 4.253530 11.754346 2.811068 12.942877 2.178272 14.291209 1.109402 2.181778 15.490068 17.885763 7.939250 7.763584 7.041971 6.821665 9.312418 9.465142 5.171338 5.458866 10.455778 10.371741 4.786729 4.446735 11.837987 11.973496 2.583263 3.134160 12.975262 2.532298 3.093516 14.390235 14.443300 0.000000 13.095703 16.541195 15.637035 7.822860 6.686505 9.200439 5.279692 10.381230 4.250601 11.732257 2.807791 12.938082 2.178300 14.256314 1.109361 2.181977 15.472865 17.811298 7.733531 7.959204 6.806588 7.041174 9.463446 9.280175 5.463137 5.157565 10.301153 10.519381 4.443384 4.786080 11.938317 11.808630 3.130615 2.578399 12.866208 3.093601 2.534835 14.448624 14.285823 1.774483 0.000000 14.392138 17.921044 17.088610 9.244921 7.863989 10.429662 6.725622 11.788752 5.317677 12.994806 4.284117 14.327363 2.841693 15.544035 2.197937 1.106542 16.859039 19.260051 9.493596 9.343316 7.983004 7.788497 10.373582 10.519010 6.852466 7.071447 11.974451 11.888168 5.493623 5.202900 12.945815 13.102337 4.476269 4.813411 14.477528 2.616245 3.159547 15.524253 15.615402 2.549584 3.108284 0.000000 15.181929 18.709138 17.816777 9.945876 8.674047 11.251320 7.363681 12.524577 6.100700 13.821023 4.782170 15.089602 3.540799 16.371340 2.205056 1.105725 17.635364 20.012083 10.012446 10.034776 8.788619 8.795525 11.347145 11.335213 7.471445 7.462778 12.565343 12.624496 6.266471 6.269112 13.897337 13.913626 4.940191 4.939056 15.117252 3.819971 3.819970 16.458568 16.421954 2.528549 2.532224 1.787441 0.000000 14.558883 17.841611 17.145587 9.243105 7.862946 10.422876 6.725833 11.784993 5.320361 12.979920 4.285305 14.327813 2.846344 15.516998 2.198237 1.106575 16.848043 19.195406 9.325136 9.511427 7.780614 7.988276 10.515799 10.357474 7.079972 6.843516 11.843084 12.022274 5.201297 5.503208 13.043767 12.956421 4.817035 4.471483 14.383664 3.171344 2.617988 15.584303 15.474401 3.108279 2.546682 1.785569 1.787425 0.000000 0.997503 3.944818 2.029997 6.265999 7.681265 5.303778 8.768653 3.875164 10.163216 3.277532 11.308936 2.001347 12.687592 2.616538 13.865547 15.227101 2.565543 4.700713 6.454697 6.025561 8.089822 7.761301 5.424507 5.885153 8.604557 8.903341 4.161279 3.453249 10.472614 10.224620 3.512066 4.129120 11.186022 11.411100 2.377904 12.739886 12.936932 2.960493 3.642505 13.765383 13.943902 15.307945 16.060016 15.473939 0.000000 6.282543 2.059973 3.793122 10.833782 12.106084 9.538519 13.400394 8.280732 14.677475 6.985876 15.971883 5.772403 17.251824 4.465662 18.546366 19.821985 3.312692 1.098475 10.834079 11.016033 12.082151 12.261586 9.729054 9.513262 13.554945 13.393466 8.297389 8.493016 14.654814 14.809122 7.233297 6.919588 16.105758 15.962073 5.812277 17.367072 17.232675 4.796145 4.420047 18.661562 18.533241 19.961013 20.729237 19.845495 5.719227 0.000000 5.433759 2.133911 2.717565 10.092975 11.482512 8.958373 12.653014 7.551372 14.026810 6.484418 15.220583 5.073693 16.582722 4.148831 17.792387 19.140095 2.740539 1.102517 9.997190 10.169147 11.565429 11.726678 9.266981 9.065871 12.718826 12.571496 7.431712 7.637287 14.092644 14.229637 6.908104 6.582617 15.278914 15.149337 4.875833 16.757728 16.638565 4.764085 4.326057 17.842335 17.726675 19.329540 19.991857 19.226699 4.720679 1.817113 0.000000 5.331011 2.134610 2.712797 10.381304 11.710700 9.142632 12.962709 7.805180 14.285139 6.597859 15.545128 5.242815 16.862974 4.122818 18.127888 19.436528 2.728001 1.102591 10.475561 10.388686 11.848496 11.786417 9.237404 9.324789 12.975988 13.033213 7.938080 7.787852 14.395142 14.349524 6.735198 6.821426 15.560348 15.600454 5.416178 16.920685 16.956394 4.322284 4.527696 18.140745 18.170444 19.525044 20.323461 19.557707 4.614855 1.817430 1.797990 0.000000 2.8612314 0.0553762 0.0549013 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= 214 215 215 216 216 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 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= 14196 NPrTT= 69846 LenC2= 9765 LenP2D= 30150. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 1.12D-03 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 212 213 215 215 215 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -813.659356173092 -813.849167952250 -0.189811779158 -814.066538573591 -0.217370621340 -812.962205125877 1.104333447714 -814.057853054359 -1.095647928482 -814.184308058219 -0.126455003861 -814.184706060314 -0.000398002094 -814.185152874227 -0.000446813913 -814.185189314022 -0.000036439795 -814.185284146612 -0.000094832591 -814.185284209707 -0.000000063095 -814.185284325715 -0.000000116009 -814.185284384775 -0.000000059060 -814.185284404856 -0.000000020081 -814.185284405575 -0.000000000719 -814.185284405642 -0.000000000066 -814.185284405603 0.000000000038 -814.185284406 17 8.106438677468e+02 -4.359567264198e+03 1.503775104615e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=425390626. IVT= 194326 IEndB= 194326 NGot= 939524096 MDV= 521132111 LenX= 521132111 LenY= 521074070 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.90232079e-01 -5.69671519e-01 6.99148912e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 8 8 8 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 1 1 1 1 -0.001632275 0.017043648 -0.021814761 -0.002939868 -0.016054483 0.005623338 0.006773116 0.067198067 -0.020458466 -0.000198809 -0.006320022 -0.002434743 0.000271775 0.006830827 0.001928780 0.000800394 0.006500306 0.001457596 -0.000355230 -0.006666854 -0.002198057 0.000219811 -0.001494127 -0.005427315 0.000215589 0.006683842 0.001991044 0.001180106 0.002793175 0.004363151 -0.000484505 -0.006386042 -0.002029660 0.003682755 -0.012478051 -0.000461555 -0.000995112 0.006084552 0.001879273 -0.012736641 -0.009258233 0.000832860 -0.001109268 -0.000674669 -0.000121331 -0.005673685 0.002288615 0.000867881 -0.008687714 -0.057884295 0.014909786 0.004880827 -0.003462316 0.004611388 0.000088814 -0.000647563 0.002101289 0.000054795 0.000323414 -0.001724257 0.000058130 -0.000826572 0.002055562 -0.000014161 0.000627041 -0.001887339 0.000044606 0.000667185 -0.001602281 -0.000127407 -0.001257683 0.002231079 -0.000030891 0.000630568 -0.001923258 0.000071870 -0.000619013 0.002049345 0.000023370 -0.001020270 0.002691236 0.000354411 -0.002373881 0.000316991 0.000085048 -0.000775472 0.002010173 -0.000014014 0.000605926 -0.001962126 0.002625094 0.002156486 0.001627966 -0.000111874 -0.000811113 0.003261634 -0.000070952 0.000709412 -0.001949122 0.000037348 -0.000589526 0.002030558 -0.001939653 -0.005926952 0.004226758 -0.000058551 0.000586508 -0.002169313 0.000044051 -0.000872717 0.002136895 -0.001771446 0.004413684 0.001886100 0.003403387 0.004755371 -0.000421885 0.000800523 0.000395689 -0.001217424 0.000901936 -0.000401963 0.001167093 0.000250724 -0.001844091 -0.006614383 -0.006320273 0.003251684 0.001266274 0.000558063 -0.005413565 0.004276470 0.002318178 0.000453940 0.002255121 0.006638985 0.001586292 0.001528730 0.002615292 0.004845230 0.001718711 0.006273330 0.002628010 -0.002885809 0.067198067 0.008786024 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -814.196792339681 -814.196821999066 -0.000029659385 -814.196745447828 0.000076551238 -814.196741364894 0.000004082934 -814.196746292138 -0.000004927244 -814.196746452387 -0.000000160249 -814.196746481240 -0.000000028853 -814.196746481516 -0.000000000276 -814.196746481528 -0.000000000012 -814.196746482 9 8.099310453123e+02 -4.329172513899e+03 1.489010196298e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=425390626. IVT= 194326 IEndB= 194326 NGot= 939524096 MDV= 521132111 LenX= 521132111 LenY= 521074070 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= 28920 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 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 -18.821736 -18.776829 -18.738146 -10.043480 -9.960237 -9.950667 -9.918874 -9.887549 -9.882885 -9.879925 -9.879686 -9.879539 -9.879402 -9.879165 -9.879033 -9.878521 -9.877269 -9.875072 -1.023070 -0.944802 -0.909416 -0.730222 -0.723481 -0.712139 -0.695865 -0.675599 -0.657331 -0.635008 -0.602889 -0.567708 -0.536097 -0.515474 -0.511455 -0.507022 -0.501412 -0.500527 -0.461513 -0.454225 -0.434121 -0.427066 -0.421924 -0.409705 -0.393712 -0.392659 -0.385242 -0.381890 -0.374371 -0.366544 -0.361863 -0.356674 -0.343008 -0.340619 -0.332693 -0.323926 -0.318021 -0.314559 -0.314168 -0.298568 -0.294239 -0.283417 -0.282354 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0.815118 0.823708 0.835743 0.840697 0.855889 0.876095 0.892228 0.909640 0.923327 0.941857 0.958501 0.965046 0.976019 0.980058 0.991753 0.996314 1.005759 1.015803 1.021201 1.027480 1.030210 1.040313 1.046432 1.061641 1.076811 1.078048 1.088620 1.096563 1.115509 1.124918 1.139411 1.146675 1.165734 1.177565 1.178410 1.184361 1.187433 1.192146 1.194896 1.202738 1.217897 1.238798 1.282590 1.336037 1.357661 1.388753 1.442528 1.508883 1.577042 1.622539 1.696693 1.705752 22.390754 22.491497 22.496480 22.527040 22.559753 22.585794 22.609344 22.631401 22.646861 22.656426 22.671870 22.686846 22.698562 22.700652 22.702722 41.483289 41.521836 41.538543 29.115915 29.117214 29.118407 15.957252 15.958461 15.960744 15.954633 15.956790 15.958934 15.958556 15.958301 15.957883 15.958210 15.958405 15.957771 15.957919 15.957774 15.957734 2.488814 2.788849 2.530007 1.497142 1.365390 1.370358 1.397377 1.468454 1.505462 1.448075 1.472653 1.521642 1.572903 1.691287 1.398341 1.193305 1.315634 1.244201 1.234897 1.501284 1.308769 1.917541 0.828300 0.866121 1.528544 0.939587 1.375266 1.150681 1.052019 1.058311 1.155475 1.251268 1.152475 1.169730 1.426360 1.439507 1.162816 2.088917 1.189294 1.248887 1.121615 1.339643 1.438726 1.175830 1.357392 1.897281 1.724919 1.187134 1.315559 1.022008 1.122143 1.717697 2.281540 2.227192 2.270044 2.041468 1.472777 1.649654 1.008006 1.050984 1.014718 1.031299 1.027390 1.072231 1.138512 1.083140 1.096727 1.846116 1.267971 1.193413 1.003295 1.316503 1.262594 0.963765 1.047976 1.202908 1.419997 1.165914 1.184470 1.251107 0.887854 1.279971 0.975949 1.563549 1.123818 1.321533 1.257658 1.159620 1.393894 1.491130 1.592373 1.469988 1.308266 1.357900 1.294994 1.498725 1.560901 1.482333 1.368813 1.649303 1.284737 1.727334 1.606746 1.709846 1.483602 1.527796 1.317749 1.968455 1.042729 1.659600 1.096549 1.125540 1.585581 1.330891 1.483381 2.150044 1.528746 1.947792 1.694250 1.621192 1.797291 1.746501 1.632957 1.603342 1.898509 1.829495 2.344699 2.116017 1.664714 2.049995 2.315436 2.240084 1.648342 2.988698 2.451495 2.411892 2.517304 2.655681 1.976800 1.757850 2.062134 1.479686 1.162521 2.117139 2.058943 2.211128 2.505860 2.090223 2.406579 2.403957 2.429197 2.670404 2.586364 2.655419 2.407026 3.041832 2.952610 2.996662 2.913049 3.020741 2.920026 2.968226 3.041636 3.008146 2.646644 2.921273 3.024465 3.025560 3.029643 2.965043 2.707940 2.657223 3.058794 2.836060 2.740444 2.652136 2.653652 2.601752 2.585949 2.634481 2.665137 2.618823 2.596267 2.641976 2.593374 2.565332 2.651262 2.581337 2.658486 2.755420 2.608849 2.673791 2.664846 2.708053 2.734280 2.765755 2.893557 2.794270 2.836949 2.839432 2.853730 5.037007 5.077834 5.136807 57.406507 57.405688 57.400975 57.414561 57.416947 57.415511 57.411845 57.405694 57.390264 57.388898 57.385230 57.380723 57.375553 57.370676 57.374789 105.850406 105.844793 105.846646 8.099310453123D+02 PT3606.900S Thu Oct 5 18:35:55 2017 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 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 H H H H -0.460886 -0.251304 -0.232596 -0.396972 -0.395843 -0.392232 -0.395064 -0.391818 -0.392301 -0.413982 -0.381995 -0.053306 -0.360215 -0.550984 -0.360166 -0.710467 0.240417 -0.510433 0.197245 0.202170 0.197057 0.199216 0.201631 0.191115 0.199008 0.197552 0.188375 0.235947 0.196503 0.197345 0.221624 0.189705 0.194860 0.194231 0.200456 0.191809 0.191385 0.257526 0.244938 0.196719 0.196366 0.213106 0.217616 0.212865 0.366754 0.235501 0.243102 0.238421 0.00000 -9.95067 -9.91887 -9.88755 -9.88288 -9.87993 -9.87969 -9.87954 -9.87940 -9.87916 -9.87903 -9.87852 -9.87727 -9.87507 -1.02307 -0.94480 -0.90942 -0.73022 -0.72348 -0.71214 -0.69587 -0.67560 -0.65733 -0.63501 -0.60289 -0.56771 -0.53610 -0.51547 -0.51145 -0.50702 -0.50141 -0.50053 -0.46151 -0.45422 -0.43412 -0.42707 -0.42192 -0.40970 -0.39371 -0.39266 -0.38524 -0.38189 -0.37437 -0.36654 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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 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 -18.82174 -18.77683 -18.73815 -10.04348 -9.96024 -9.95067 -9.91887 -9.88755 -9.88288 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0.85934 0.88115 0.91039 0.04948 0.14988 0.20394 1.17429 0.81421 0.72251 0.62342 0.85075 0.88922 0.91865 0.04126 0.14873 0.19770 1.17431 0.81421 0.72358 0.61827 0.85949 0.88077 0.91034 0.04931 0.14962 0.20183 1.17429 0.81415 0.72591 0.62184 0.85953 0.88180 0.92154 0.04042 0.14880 0.21868 1.17431 0.81422 0.72387 0.61764 0.85965 0.88102 0.91022 0.04638 0.14943 0.19609 1.17447 0.81409 0.74075 0.55493 0.88714 0.81910 0.82471 0.06150 0.09284 0.07502 1.17432 0.81423 0.72488 0.61158 0.85882 0.88019 0.90995 0.04041 0.14493 0.19390 1.17424 0.81411 0.72696 0.64973 0.84975 0.90110 0.94302 0.07768 0.14998 0.24966 1.17431 0.81428 0.72449 0.60689 0.85284 0.88297 0.91267 0.04661 0.14849 0.19324 1.17427 0.81436 0.72500 0.68396 0.88242 0.90151 0.91431 0.16644 0.20359 0.23110 1.17470 0.81389 0.80828 0.25919 0.86494 0.83971 0.71257 0.04378 0.06108 0.16506 1.17437 0.81432 0.75219 0.67605 0.71454 0.93439 0.97951 0.08896 0.16955 0.20094 0.51398 0.29423 0.51372 0.28780 0.51394 0.29519 0.51392 0.29180 0.51392 0.28856 0.51413 0.30048 0.51382 0.29212 0.51390 0.29413 0.51385 0.30595 0.51105 0.24630 0.51381 0.29557 0.51381 0.29401 0.51109 0.27889 0.51316 0.29595 0.51363 0.29665 0.51368 0.29753 0.51523 0.29359 0.51356 0.29870 0.51354 0.29953 0.50218 0.23731 0.50634 0.24750 0.51416 0.29093 0.51420 0.29129 0.51097 0.27938 0.51145 0.27393 0.51098 0.27961 0.47290 0.15867 0.51266 0.24985 0.50967 0.24537 0.50950 0.24532 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 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 H H H H -0.471557 -0.256154 -0.271948 -0.388232 -0.385198 -0.385096 -0.384858 -0.380749 -0.381725 -0.406962 -0.372812 -0.044547 -0.353219 -0.536239 -0.356792 -0.696953 0.256804 -0.504829 0.191787 0.198485 0.190871 0.194272 0.197524 0.185394 0.194059 0.191970 0.180201 0.242647 0.190621 0.192178 0.210021 0.190887 0.189713 0.188791 0.191174 0.187742 0.186929 0.260500 0.246154 0.194908 0.194516 0.209651 0.214614 0.209410 0.368424 0.237493 0.244959 0.245172 0.00000 8.94158809e-01 -7.12405267e-01 6.71493447e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.2727 -1.8108 1.7068 3.3700 -85.5803 -118.0039 -113.8799 -8.4430 7.8541 2.0076 20.2411 -12.1826 -8.0585 -8.4430 7.8541 2.0076 489.8082 5.0661 11.5166 13.0443 -28.9209 49.2229 28.0918 -0.2686 3.4785 14.5453 -20914.1432 -463.6065 -286.0080 -287.0099 369.0080 -1.1707 7.6076 48.9282 28.0110 -4295.0103 -4021.7402 -116.5832 49.0431 10.6323 2.4474 0 -814.1967465 9.907E-9 2.137E-5 15.0487311,-9.0574342,-5.991297,-6.2771535,5.8393525,1.4926233 C01[X(C15H30O3)] 0.8941588 -0.7124053 0.6714934 @ 0.000038690 0.000079719 -0.000062214 -0.000008397 -0.000004690 -0.000029357 -0.000029075 -0.000085564 0.000036628 -0.000003169 -0.000005103 0.000000829 -0.000000531 0.000010867 -0.000000187 0.000010738 0.000000136 0.000000044 0.000001357 -0.000011465 0.000002065 -0.000012929 -0.000004924 -0.000002082 -0.000001602 0.000010565 -0.000001240 0.000023328 0.000036512 -0.000025972 0.000001928 -0.000013882 0.000002879 0.000011560 -0.000100965 0.000081885 -0.000003681 0.000011320 -0.000000851 -0.000021889 0.000044167 -0.000021401 0.000001843 -0.000014926 0.000001677 0.000006605 0.000001240 0.000000379 0.000050806 0.000105281 0.000002912 -0.000032289 -0.000003401 -0.000000439 0.000000286 -0.000009492 0.000007976 0.000000747 0.000006438 0.000007781 -0.000000636 -0.000006435 -0.000009996 0.000000209 0.000008217 -0.000008390 -0.000000631 0.000009105 -0.000009408 -0.000002374 -0.000002092 -0.000010991 -0.000000510 0.000007127 0.000008939 -0.000000124 -0.000009486 0.000008482 0.000001895 -0.000008163 0.000006668 -0.000001254 0.000006956 0.000014343 0.000000858 -0.000008299 -0.000009449 0.000000123 0.000008249 -0.000007404 -0.000010742 0.000004019 0.000000165 0.000009022 -0.000014198 0.000000459 -0.000001200 0.000006457 0.000009820 -0.000000275 -0.000010942 0.000008731 -0.000009368 -0.000007620 -0.000002151 0.000000259 0.000007288 -0.000007043 0.000001138 -0.000009444 -0.000009097 -0.000002068 -0.000002068 0.000000321 -0.000002292 -0.000015616 -0.000011688 -0.000001240 0.000006459 0.000012138 0.000000050 -0.000010930 0.000008640 -0.000000321 0.000005765 -0.000009040 -0.000005262 -0.000001585 0.000003188 -0.000002269 -0.000010829 -0.000006060 -0.000018739 0.000005633 0.000016886 0.000001901 -0.000004745 -0.000006633 -0.000000631 -0.000004949 0.000010104 0.000010155 0.000000293 -0.000002845 228.1586999999999 AuxInfo=1/0/N:16,18,15,13,11,9,7,5,4,6,8,10,14,12,17,1,3,2/CRV:15.3,17.1/rA:48OOO1CCCCCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s9;s1s10;s11;s12;s13;s15;s2s3s14;s2;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s1;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000180523 EM64L-G09RevD.01 5-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C15H30O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 228.1586999999999 0 1 AuxInfo=1/0/N:16,18,15,13,11,9,7,5,4,6,8,10,14,12,17,1,3,2/CRV:15.3,17.1/rA:48OOO1CCCCCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s9;s1s10;s11;s12;s13;s15;s2s3s14;s2;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s1;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4676.inp" -scrdir="/scratch/" chk=000180523-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 000180523 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 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 1 1 1 1 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000232 0.000058 0.082106 0.024800 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.665122e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1216.0345230707 240 552 240 72 72 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 0 228.1586999999999 AuxInfo=1/0/N:16,18,15,13,11,9,7,5,4,6,8,10,14,12,17,1,3,2/CRV:15.3,17.1/rA:48OOO1CCCCCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s9;s1s10;s11;s12;s13;s15;s2s3s14;s2;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s1;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.354291 0.000000 2.818227 2.321803 0.000000 5.364466 8.803156 7.906645 0.000000 6.741282 10.068966 9.317549 1.545154 0.000000 4.348114 7.494513 6.816087 1.545114 2.582525 0.000000 7.878149 11.373603 10.468354 2.583121 1.545236 3.965976 0.000000 2.977602 6.246723 5.369362 2.579209 3.963191 1.544476 5.162327 0.000000 9.240964 12.645838 11.855542 3.966274 2.582875 5.165351 1.545261 6.509550 0.000000 2.414377 4.933395 4.422834 3.956829 5.155842 2.573428 6.503045 1.543556 7.738517 0.000000 10.427192 13.948467 13.039184 5.166469 3.966484 6.512777 2.583354 7.745666 1.545387 9.070204 0.000000 1.468650 3.741418 2.916095 5.144778 6.490684 3.944528 7.727860 2.565779 9.058072 1.536331 10.311210 0.000000 11.778680 15.224564 14.410566 6.513421 5.166216 7.748633 3.966739 9.077078 2.583358 10.321650 1.545302 11.632861 0.000000 2.485494 2.407468 2.475796 6.476354 7.708748 5.126754 9.041853 3.938184 10.291007 2.553702 11.615167 1.551398 12.873772 0.000000 12.990229 16.525778 15.614253 7.749803 6.513572 9.080286 5.166696 10.328990 3.967010 11.644524 2.583344 12.894552 1.545804 14.192085 0.000000 14.327849 17.798214 16.968932 9.075471 7.743370 10.325731 6.508499 11.645880 5.160532 12.898620 3.962080 14.204955 2.577183 15.450427 1.544086 0.000000 2.990071 1.388675 1.260280 7.691814 9.017498 6.448856 10.274808 5.112840 11.592699 3.908126 12.858030 2.549022 14.171130 1.517383 15.441257 16.745149 0.000000 5.334092 1.486927 2.729410 10.078311 11.402842 8.834481 12.657164 7.505833 13.975898 6.284188 15.237341 4.959986 16.551992 3.783745 17.818250 19.123913 2.439418 0.000000 5.634029 8.855774 7.970632 1.110407 2.179794 2.179467 2.804255 2.813146 4.249546 4.237807 5.275338 5.277891 6.685275 6.641429 7.818748 9.196208 7.777603 10.087686 0.000000 5.165429 8.985999 7.824375 1.110027 2.180464 2.179271 2.820456 2.799974 4.259694 4.251375 5.295391 5.249126 6.701454 6.674335 7.841031 9.216319 7.774361 10.183445 1.775673 0.000000 7.143727 10.077806 9.569591 2.179957 1.110585 2.803609 2.179510 4.250688 2.811751 5.260293 4.251753 6.674182 5.282195 7.764072 6.689229 7.818448 9.137385 11.459324 2.541548 3.095867 0.000000 6.790988 10.208492 9.459529 2.179706 1.110301 2.818395 2.180286 4.252223 2.810920 5.287448 4.256076 6.664557 5.285801 7.808823 6.695675 7.825155 9.149025 11.558375 3.095258 2.529667 1.776000 0.000000 4.429265 7.674737 7.010228 2.179821 2.806318 1.110233 4.255491 2.178717 5.281843 2.817819 6.695164 4.221446 7.828890 5.268938 9.214017 10.387836 6.628156 9.030410 3.095125 2.539502 3.114402 2.585461 0.000000 4.956405 7.512664 7.160801 2.178796 2.814080 1.111152 4.249483 2.184044 5.282370 2.789422 6.685705 4.245960 7.823825 5.218735 9.202168 10.378804 6.621520 8.911925 2.529173 3.094458 2.577304 3.152311 1.776805 0.000000 7.750625 11.522630 10.412238 2.811050 2.180111 4.258577 1.110322 5.280264 2.180092 6.693099 2.815268 7.803604 4.257228 9.192036 5.288959 6.692836 10.343402 12.747528 3.121467 2.592273 3.095416 2.537180 4.459704 4.788654 0.000000 8.062595 11.407577 10.513549 2.812470 2.179743 4.248939 1.110394 5.280000 2.179880 6.672004 2.808761 7.812687 4.251697 9.154469 5.280497 6.684070 10.333901 12.658605 2.575984 3.149167 2.533730 3.095627 4.785237 4.430863 1.775748 0.000000 3.427900 6.336589 5.462753 2.792274 4.243739 2.179163 5.262278 1.110762 6.676755 2.179344 7.805280 2.828803 9.191241 4.219824 10.367812 11.729903 5.250568 7.530365 2.567777 3.095129 4.450505 4.779819 3.094388 2.551965 5.429583 5.143698 0.000000 2.576472 6.475791 5.227908 2.840485 4.272638 2.186699 5.316434 1.106190 6.716983 2.165571 7.862910 2.748330 9.238891 4.226097 10.427883 11.782623 5.211269 7.623085 3.181954 2.608372 4.802924 4.450283 2.524159 3.101918 5.200561 5.506731 1.778323 0.000000 9.535411 12.649787 12.052011 4.251979 2.808062 5.275848 2.179800 6.685897 1.110470 7.805020 2.179862 9.187574 2.811045 10.329079 4.253650 5.275778 11.683195 14.019209 4.446197 4.791406 2.579430 3.128032 5.446658 5.156612 3.095546 2.537761 6.808911 7.063585 0.000000 9.278330 12.760254 11.968967 4.255313 2.814451 5.290223 2.179943 6.691472 1.110329 7.829789 2.180280 9.185697 2.812873 10.369181 4.255896 5.280055 11.697730 14.105719 4.785414 4.447978 3.140380 2.585662 5.170998 5.474589 2.533273 3.095474 7.031524 6.832055 1.775813 0.000000 2.601382 5.191693 4.738018 4.245852 5.262561 2.786690 6.683499 2.181166 7.810281 1.108718 9.201561 2.155170 10.376757 2.811448 11.748366 12.943779 4.199134 6.554880 4.773301 4.466072 5.408331 5.159193 2.574326 3.073880 6.834925 7.024706 3.096005 2.540808 7.904598 7.744129 0.000000 3.378367 4.932956 4.900442 4.260610 5.307948 2.840103 6.699688 2.184576 7.847298 1.109684 9.216721 2.170423 10.407203 2.721825 11.762207 12.969403 4.157102 6.357536 4.420350 4.798056 5.178143 5.522215 3.205800 2.601655 7.059857 6.794110 2.512686 3.086739 7.756739 7.997795 1.786998 0.000000 10.335135 14.074261 12.997979 5.286930 4.257037 6.698599 2.812815 7.828213 2.180160 9.211348 1.110414 10.371884 2.180008 11.736542 2.812222 4.252382 12.916872 15.316419 5.452356 5.180339 4.788853 4.453359 6.831096 7.044148 2.588079 3.131212 7.921775 7.788555 3.095615 2.535579 9.316583 9.485525 0.000000 10.564563 13.972298 13.072430 5.282436 4.251478 6.685618 2.811166 7.821554 2.180028 9.188546 1.110418 10.371619 2.179851 11.699308 2.811013 4.249433 12.901766 15.234811 5.155145 5.476121 4.440175 4.787690 7.040663 6.798499 3.138867 2.579169 7.722809 7.990452 2.535820 3.095768 9.448799 9.281526 1.775829 0.000000 2.123270 3.903212 3.007996 5.236256 6.663366 4.231722 7.781751 2.762932 9.176650 2.175761 10.345645 1.114672 11.719953 2.178770 12.916977 14.271879 2.790547 4.992447 5.134376 5.367309 6.822303 7.008983 4.755620 4.477230 7.873865 7.709520 2.567945 3.003822 9.290904 9.432599 3.079225 2.557638 10.418350 10.288180 0.000000 11.811066 15.322825 14.507113 6.696152 5.288500 7.835337 4.256728 9.211372 2.813906 10.393265 2.180985 11.735554 1.110386 12.939414 2.179740 2.804849 14.260271 16.664866 7.040735 6.825465 5.466781 5.172283 7.757472 7.957702 4.450790 4.788267 9.454980 9.325846 3.135823 2.586659 10.330079 10.524104 2.536194 3.096202 11.924420 0.000000 12.011269 15.227992 14.572776 6.691579 5.282858 7.823030 4.254802 9.204611 2.812783 10.371831 2.180872 11.734173 1.110470 12.904406 2.179582 2.801707 14.245412 16.588707 6.812280 7.051713 5.162743 5.461518 7.941340 7.739782 4.791474 4.446297 9.287912 9.494106 2.583351 3.136584 10.448175 10.339317 3.096262 2.536518 11.809803 1.775821 0.000000 2.721189 2.846539 3.021823 6.678991 7.796620 5.248619 9.195427 4.248867 10.363291 2.781863 11.741318 2.176659 12.937406 1.108657 14.300887 15.508300 2.136614 4.185800 7.014634 6.848960 7.868606 7.740503 5.156765 5.369300 9.328948 9.435522 4.774478 4.470526 10.413216 10.324312 2.582979 3.027570 11.850687 11.926532 3.090243 12.909278 12.977627 0.000000 3.448769 2.492760 3.282823 6.648197 7.798525 5.263858 9.161237 4.223640 10.354664 2.812651 11.704096 2.209719 12.920662 1.104385 14.261182 15.485511 2.148633 3.956943 6.728897 7.015415 7.698308 7.967710 5.500022 5.122414 9.437900 9.211808 4.374558 4.755232 10.276141 10.486432 3.194107 2.521017 11.925830 11.739596 2.548848 13.029526 12.857998 1.781047 0.000000 12.916245 16.631817 15.579796 7.830280 6.693733 9.213916 5.284691 10.390756 4.253530 11.754347 2.811068 12.942877 2.178273 14.291210 1.109402 2.181778 15.490069 17.885764 7.939250 7.763584 7.041971 6.821666 9.312419 9.465142 5.171339 5.458867 10.455777 10.371741 4.786730 4.446735 11.837987 11.973497 2.583263 3.134160 12.975262 2.532298 3.093516 14.390235 14.443300 0.000000 13.095703 16.541195 15.637035 7.822861 6.686505 9.200440 5.279692 10.381230 4.250601 11.732258 2.807791 12.938082 2.178299 14.256314 1.109360 2.181976 15.472864 17.811299 7.733531 7.959204 6.806588 7.041174 9.463446 9.280174 5.463137 5.157565 10.301152 10.519382 4.443384 4.786079 11.938317 11.808631 3.130615 2.578399 12.866208 3.093601 2.534835 14.448625 14.285822 1.774483 0.000000 14.392138 17.921044 17.088611 9.244921 7.863990 10.429663 6.725621 11.788752 5.317676 12.994806 4.284117 14.327362 2.841694 15.544035 2.197938 1.106542 16.859039 19.260052 9.493596 9.343316 7.983004 7.788497 10.373582 10.519009 6.852466 7.071447 11.974450 11.888168 5.493623 5.202900 12.945815 13.102337 4.476269 4.813412 14.477529 2.616245 3.159547 15.524253 15.615402 2.549585 3.108283 0.000000 15.181929 18.709138 17.816777 9.945876 8.674047 11.251320 7.363680 12.524577 6.100700 13.821023 4.782170 15.089602 3.540799 16.371340 2.205056 1.105725 17.635364 20.012083 10.012446 10.034776 8.788618 8.795525 11.347145 11.335213 7.471445 7.462778 12.565343 12.624496 6.266471 6.269112 13.897337 13.913626 4.940191 4.939056 15.117252 3.819971 3.819970 16.458569 16.421954 2.528549 2.532224 1.787441 0.000000 14.558883 17.841610 17.145587 9.243106 7.862946 10.422876 6.725833 11.784992 5.320361 12.979921 4.285305 14.327812 2.846344 15.516998 2.198238 1.106575 16.848042 19.195406 9.325135 9.511426 7.780613 7.988276 10.515799 10.357473 7.079972 6.843516 11.843083 12.022274 5.201297 5.503207 13.043767 12.956421 4.817035 4.471483 14.383664 3.171344 2.617988 15.584303 15.474401 3.108279 2.546682 1.785569 1.787425 0.000000 0.997503 3.944818 2.029997 6.265999 7.681265 5.303777 8.768654 3.875165 10.163216 3.277532 11.308936 2.001347 12.687593 2.616538 13.865547 15.227101 2.565543 4.700712 6.454697 6.025562 8.089822 7.761301 5.424507 5.885153 8.604558 8.903341 4.161280 3.453249 10.472615 10.224620 3.512066 4.129120 11.186022 11.411101 2.377904 12.739886 12.936932 2.960492 3.642504 13.765384 13.943903 15.307945 16.060016 15.473939 0.000000 6.282543 2.059973 3.793122 10.833782 12.106084 9.538519 13.400394 8.280732 14.677475 6.985875 15.971883 5.772403 17.251825 4.465662 18.546366 19.821985 3.312692 1.098475 10.834079 11.016033 12.082152 12.261586 9.729054 9.513263 13.554945 13.393465 8.297389 8.493016 14.654814 14.809123 7.233297 6.919588 16.105758 15.962074 5.812277 17.367072 17.232675 4.796145 4.420048 18.661562 18.533241 19.961013 20.729237 19.845494 5.719227 0.000000 5.433760 2.133912 2.717565 10.092974 11.482513 8.958373 12.653014 7.551373 14.026810 6.484418 15.220583 5.073694 16.582723 4.148831 17.792388 19.140095 2.740539 1.102518 9.997191 10.169148 11.565430 11.726678 9.266981 9.065872 12.718826 12.571496 7.431713 7.637287 14.092645 14.229638 6.908104 6.582617 15.278915 15.149337 4.875833 16.757728 16.638565 4.764085 4.326057 17.842335 17.726675 19.329541 19.991857 19.226700 4.720679 1.817113 0.000000 5.331011 2.134610 2.712797 10.381303 11.710700 9.142632 12.962710 7.805181 14.285140 6.597858 15.545128 5.242816 16.862974 4.122818 18.127888 19.436528 2.728001 1.102591 10.475562 10.388686 11.848496 11.786416 9.237403 9.324790 12.975988 13.033213 7.938081 7.787852 14.395143 14.349525 6.735198 6.821426 15.560348 15.600455 5.416178 16.920685 16.956394 4.322283 4.527697 18.140745 18.170444 19.525044 20.323461 19.557707 4.614855 1.817429 1.797990 0.000000 C15H30O3 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 0 228.1586999999999 AuxInfo=1/0/N:16,18,15,13,11,9,7,5,4,6,8,10,14,12,17,1,3,2/CRV:15.3,17.1/rA:48OOO1CCCCCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s9;s1s10;s11;s12;s13;s15;s2s3s14;s2;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s1;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.8612316 0.0553762 0.0549013 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= 14196 NPrTT= 69846 LenC2= 9765 LenP2D= 30150. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 1.12D-03 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 211 211 213 214 214 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -813.685876353359 -813.862941189284 -0.177064835925 -814.014644185716 -0.151702996432 -812.733741338403 1.280902847313 -814.057975787328 -1.324234448925 -814.191062369546 -0.133086582218 -814.195270067602 -0.004207698055 -814.196289843832 -0.001019776230 -814.196395749246 -0.000105905414 -814.196399581680 -0.000003832434 -814.196675774404 -0.000276192725 -814.196675683667 0.000000090738 -814.196675871277 -0.000000187610 -814.196675952691 -0.000000081414 -814.196675959073 -0.000000006383 -814.196675959394 -0.000000000321 -814.196675959419 -0.000000000025 -814.196675959 17 8.099313667163e+02 -4.329173046764e+03 1.489010481017e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=425391034. IVT= 194734 IEndB= 194734 NGot= 939524096 MDV= 521131703 LenX= 521131703 LenY= 521073662 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= 28920 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= 939523372 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=425210372. 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= 28920 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= 1.21D-14 1.00D-09 XBig12= 1.61D+02 3.54D+00. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 1.21D-14 1.00D-09 XBig12= 6.87D+01 2.19D+00. 144 vectors produced by pass 2 Test12= 1.21D-14 1.00D-09 XBig12= 1.54D-01 4.99D-02. 142 vectors produced by pass 3 Test12= 1.21D-14 1.00D-09 XBig12= 4.16D-05 5.10D-04. 56 vectors produced by pass 4 Test12= 1.21D-14 1.00D-09 XBig12= 2.44D-09 4.92D-06. 3 vectors produced by pass 5 Test12= 1.21D-14 1.00D-09 XBig12= 1.39D-13 2.83D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 633 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 176.61 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 242.256 2.326 150.990 4.672 -0.915 136.585 271.870 5.345 279.367 7.638 5.532 237.848 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2612.100S Thu Oct 5 18:47:00 2017 -18.82173 -18.77683 -18.73814 -10.04347 -9.96024 -9.95067 -9.91888 -9.88755 -9.88288 -9.87992 -9.87968 -9.87953 -9.87940 -9.87916 -9.87903 -9.87852 -9.87726 -9.87507 -1.02307 -0.94480 -0.90941 -0.73022 -0.72348 -0.71214 -0.69586 -0.67560 -0.65733 -0.63501 -0.60289 -0.56771 -0.53610 -0.51547 -0.51145 -0.50702 -0.50141 -0.50053 -0.46151 -0.45422 -0.43412 -0.42706 -0.42191 -0.40970 -0.39372 -0.39265 -0.38524 -0.38189 -0.37437 -0.36654 -0.36186 -0.35667 -0.34301 -0.34062 -0.33269 -0.32392 -0.31802 -0.31456 -0.31417 -0.29857 -0.29424 -0.28342 -0.28235 -0.27748 -0.27390 -0.27260 -0.27023 -0.26947 -0.26722 -0.26523 -0.26425 -0.24668 -0.23618 -0.20543 -0.05970 0.03158 0.07426 0.08615 0.08957 0.09167 0.09372 0.09525 0.09788 0.10974 0.11550 0.12448 0.12613 0.13746 0.14277 0.14432 0.14838 0.15296 0.15560 0.16013 0.16079 0.16160 0.16510 0.16751 0.17274 0.17965 0.18307 0.18606 0.18834 0.19322 0.19773 0.19829 0.20128 0.20384 0.20666 0.21006 0.21097 0.21550 0.22186 0.22234 0.23266 0.23936 0.24099 0.24603 0.24744 0.25077 0.25675 0.26134 0.27587 0.28011 0.28297 0.28374 0.29946 0.30982 0.31327 0.31362 0.31446 0.31660 0.32285 0.33222 0.33388 0.34305 0.35386 0.35810 0.37167 0.37290 0.37821 0.38941 0.39492 0.39852 0.41133 0.42212 0.42733 0.44437 0.44626 0.45250 0.46931 0.47813 0.48254 0.48430 0.49610 0.50779 0.51345 0.52471 0.52879 0.53472 0.54446 0.55073 0.56229 0.57900 0.62459 0.63711 0.65521 0.67089 0.70606 0.74899 0.75045 0.79349 0.81514 0.82371 0.83574 0.84070 0.85589 0.87609 0.89223 0.90964 0.92333 0.94186 0.95851 0.96506 0.97603 0.98006 0.99176 0.99632 1.00576 1.01581 1.02121 1.02748 1.03022 1.04031 1.04643 1.06164 1.07681 1.07805 1.08862 1.09657 1.11551 1.12492 1.13942 1.14668 1.16574 1.17757 1.17842 1.18437 1.18744 1.19215 1.19490 1.20274 1.21791 1.23881 1.28260 1.33605 1.35767 1.38876 1.44253 1.50888 1.57704 1.62256 1.69669 1.70576 22.39076 22.49150 22.49648 22.52704 22.55976 22.58580 22.60935 22.63141 22.64686 22.65643 22.67188 22.68686 22.69857 22.70066 22.70273 41.48329 41.52184 41.53855 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 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 H H H H -0.471544 -0.256182 -0.272010 -0.388245 -0.385165 -0.385039 -0.384846 -0.380812 -0.381693 -0.406766 -0.372792 -0.044770 -0.353191 -0.536292 -0.356719 -0.696985 0.256995 -0.504878 0.191787 0.198483 0.190861 0.194261 0.197518 0.185384 0.194051 0.191960 0.180204 0.242640 0.190608 0.192162 0.209981 0.190859 0.189703 0.188776 0.191238 0.187726 0.186918 0.260526 0.246160 0.194888 0.194499 0.209654 0.214611 0.209409 0.368438 0.237500 0.244947 0.245180 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 O O O C C C C C C C C C C C C C C C -0.103106 -0.256182 -0.272010 0.002026 -0.000043 -0.002137 0.001165 0.042033 0.001077 -0.005926 0.005687 0.146468 0.021453 -0.029606 0.032667 -0.063310 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