Gaussian 09 GINC-KIMIK2077 CBGUSER 000281682 EM64L-G09RevD.01 25-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 368.2091999999997 0 1 AuxInfo=1/0/N:28,27,26,25,11,21,19,17,14,20,9,22,12,18,16,23,10,15,13,24,5,7,6,8,4,3,2,1/CRV:6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.1,24.1/rA:50OOOOOOO1O1C3C3CC3C3C3C3C3CC3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s9;s10;s1s10;s9;s2s13;s3s14s15;s11;s12;s12;s18;s19;s4s20s21;s5s7s17;s6s8s18;s1;s2;s3;s4;s11;s11;s14;s17;s17;s19;s20;s21;s25;s25;s25;s26;s26;s26;s27;s27;s27;s5;s6;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22985.inp" -scrdir="/scratch/" chk=000281682.chk nprocshared=4 mem=3GB #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 000281682 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 16 16 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 R49 R50 R51 1 1 2 2 3 3 4 4 5 5 6 6 7 8 9 9 9 10 10 11 11 11 12 12 13 14 14 15 17 17 17 18 18 19 19 20 20 21 21 25 25 25 26 26 26 27 27 27 28 28 28 13 25 15 26 16 27 22 28 23 46 24 47 23 24 10 11 14 12 13 17 29 30 18 19 15 16 31 16 23 32 33 20 24 21 34 22 35 22 36 37 38 39 40 41 42 43 44 45 48 49 50 1.3653 1.4532 1.3934 1.4589 1.3781 1.4546 1.3771 1.4482 1.3822 0.993 1.3734 0.9965 1.2067 1.2096 1.4073 1.5051 1.4004 1.4761 1.4202 1.531 1.1168 1.1144 1.4095 1.4047 1.4114 1.3998 1.0896 1.4118 1.498 1.1141 1.1145 1.3933 1.4886 1.3959 1.0913 1.4092 1.09 1.4013 1.086 1.0967 1.0926 1.0955 1.0925 1.0941 1.0951 1.0942 1.0953 1.0959 1.0937 1.0936 1.0985 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 15 16 22 23 24 10 10 11 9 9 12 9 9 9 17 17 29 10 10 18 1 1 10 9 9 16 2 2 13 3 3 14 11 11 11 23 23 32 12 12 20 12 12 21 18 18 22 19 19 22 4 4 20 5 5 7 6 6 8 1 1 1 37 37 38 2 2 2 40 40 41 3 3 3 43 43 44 4 4 4 48 48 49 1 2 3 4 5 6 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 25 26 27 28 46 47 11 14 14 12 13 13 17 29 30 29 30 30 18 19 19 10 15 15 16 31 31 13 16 16 14 15 15 23 32 33 32 33 33 20 24 24 21 34 34 22 35 35 22 36 36 20 21 21 7 17 17 8 18 18 37 38 39 38 39 39 40 41 42 41 42 42 43 44 45 44 45 45 48 49 50 49 50 50 119.0539 112.3056 116.6129 117.7706 112.7302 112.3341 121.333 120.1622 118.488 122.1349 119.3271 118.5301 111.1817 109.9495 110.8118 110.8977 109.9139 103.8609 121.6786 119.5764 118.735 112.8726 126.4509 120.6749 120.29 121.0103 118.6951 120.109 121.2039 118.6552 114.4941 124.4968 120.8142 111.1141 110.5649 110.7621 108.6488 110.2828 105.2931 121.3313 120.1614 118.4917 121.2157 119.1842 119.5974 118.4372 121.9054 119.6556 118.7245 119.8586 121.4153 112.5845 125.8658 121.5496 119.3142 109.3188 131.356 119.8277 110.9176 129.238 101.4117 109.3099 110.8769 112.0833 111.811 110.9651 110.0066 102.2539 109.9743 111.6995 110.9901 111.589 108.2115 102.0159 111.773 111.4491 111.1386 111.8732 110.3899 110.3889 101.6081 112.1195 110.9263 110.938 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 25 25 13 13 13 26 26 15 15 15 27 27 16 16 16 28 28 22 22 22 46 46 47 47 11 11 14 14 10 10 10 14 14 14 10 10 11 11 9 9 13 13 9 9 12 12 9 9 9 29 29 29 30 30 30 10 10 19 19 10 10 18 18 1 1 10 10 9 9 31 31 2 2 13 13 11 11 32 32 33 33 12 12 24 24 12 12 20 20 12 12 34 34 18 18 35 35 19 19 36 36 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 6 6 9 9 9 9 9 9 9 9 9 9 9 9 9 9 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 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 13 13 25 25 25 15 15 26 26 26 16 16 27 27 27 22 22 28 28 28 23 23 24 24 10 10 10 10 11 11 11 11 11 11 14 14 14 14 12 12 12 12 13 13 13 13 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 15 15 15 15 16 16 16 16 16 16 16 16 23 23 23 23 23 23 20 20 20 20 24 24 24 24 21 21 21 21 22 22 22 22 22 22 22 22 10 15 37 38 39 13 16 40 41 42 14 15 43 44 45 20 21 48 49 50 7 17 8 18 12 13 12 13 17 29 30 17 29 30 16 31 16 31 18 19 18 19 1 15 1 15 23 32 33 23 32 33 23 32 33 20 24 20 24 21 34 21 34 2 16 2 16 3 15 3 15 3 14 3 14 5 7 5 7 5 7 22 35 22 35 6 8 6 8 22 36 22 36 4 21 4 21 4 20 4 20 -169.9557 10.491 165.2185 -76.2837 46.3595 105.5663 -76.5143 -62.3159 178.885 60.228 135.5935 -49.4636 -73.3975 168.9823 49.301 179.9631 -0.0623 -62.1873 62.3338 -179.9202 -0.3077 -179.2353 -1.5591 179.7939 1.3143 -179.7243 179.8044 -1.2342 -76.7412 46.4627 160.7061 104.7442 -132.052 -17.8086 0.5694 -178.6423 179.102 -0.1097 -80.6547 100.5129 100.3759 -78.4564 -179.9437 -0.3615 -0.9448 178.6374 -168.1032 -47.3738 68.954 69.2381 -170.0325 -53.7047 -45.0335 75.6959 -167.9763 -178.9296 2.5331 -0.0877 -178.625 179.6247 0.2228 0.7579 -178.6439 0.0665 -177.9055 -179.4549 2.5731 176.8662 1.7186 -3.9041 -179.0516 4.1515 178.7922 -177.8996 -3.2589 -151.3078 29.9379 86.8397 -91.9145 -28.0896 153.1562 -0.557 178.9634 178.0041 -2.4755 -110.8497 70.6657 70.5718 -107.9127 -0.7508 179.692 178.6486 -0.9086 -179.4587 0.5655 1.0098 -178.966 -179.8941 0.0783 -0.3441 179.6283 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 246 300 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 50 50 50 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= 22578 NPrTT= 116094 LenC2= 18933 LenP2D= 57790. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 324 RedAO= T EigKep= 2.11D-04 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00064 0.00308 0.00337 0.00381 0.00572 0.00846 0.00927 0.01055 0.01171 0.01373 0.01551 0.01721 0.01765 0.01832 0.01849 0.01882 0.01926 0.01945 0.01993 0.02006 0.02033 0.02049 0.02057 0.02073 0.02079 0.02097 0.02106 0.02123 0.02313 0.02377 0.02702 0.02875 0.03747 0.04265 0.04618 0.04888 0.05246 0.05452 0.06144 0.09191 0.09561 0.09913 0.10062 0.10081 0.10212 0.10590 0.10608 0.10643 0.11088 0.12815 0.13278 0.15519 0.15569 0.15857 0.15964 0.15986 0.15996 0.15999 0.16000 0.16000 0.16000 0.16005 0.16014 0.16036 0.16059 0.16102 0.16186 0.16494 0.16754 0.21786 0.21895 0.22272 0.22604 0.22990 0.23635 0.23746 0.24498 0.24625 0.24722 0.24912 0.24970 0.24987 0.25000 0.25012 0.25096 0.25132 0.25737 0.26213 0.27144 0.28886 0.29631 0.30921 0.31894 0.31938 0.32128 0.32203 0.32295 0.32557 0.33269 0.33849 0.34038 0.34054 0.34193 0.34216 0.34252 0.34332 0.34359 0.34378 0.34395 0.34508 0.34587 0.34667 0.34760 0.34852 0.35214 0.35297 0.36262 0.36989 0.37557 0.38408 0.39022 0.40207 0.41371 0.41908 0.42609 0.43838 0.44533 0.44757 0.45187 0.45580 0.45663 0.46529 0.46866 0.47699 0.48333 0.48638 0.48942 0.49281 0.49622 0.50025 0.51575 0.68643 0.90836 1.00983 RFO step: Lambda=-7.03586719D-08. 1 2 3 0.00127139 0.00000211 0.00000000 0.00000111 0.00000008 0.00000008 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 2.65533 2.80453 2.68070 2.80225 2.67282 2.80094 2.64855 2.76929 2.65832 1.88239 2.66304 1.88023 2.36261 2.37131 2.68998 2.87954 2.67693 2.84016 2.68815 2.92534 2.08621 2.08755 2.70661 2.67245 2.68202 2.65829 2.06945 2.68525 2.86366 2.09394 2.08794 2.67379 2.81789 2.66822 2.07024 2.66817 2.06371 2.67594 2.06733 2.08058 2.08335 2.08804 2.08975 2.08072 2.08872 2.09112 2.08025 2.08662 2.09280 2.09279 2.07792 2.02996 1.97337 2.00554 2.05056 1.90104 1.88781 2.12855 2.08231 2.07229 2.12151 2.08553 2.07541 1.94934 1.93953 1.92090 1.89837 1.89330 1.85961 2.16552 2.06909 2.04815 2.04433 2.12816 2.10856 2.11386 2.10721 2.06200 2.09077 2.11293 2.07944 2.06560 2.12050 2.09522 1.96827 1.92742 1.94195 1.87910 1.89359 1.84849 2.10529 2.11210 2.06531 2.13920 2.06585 2.07793 2.10498 2.09728 2.08090 2.07973 2.08489 2.11857 2.01442 2.17998 2.08878 2.12311 1.93685 2.22317 2.10213 1.95716 2.22373 1.82890 1.92952 1.91200 1.93626 1.92753 1.92741 1.92108 1.84377 1.92636 1.92076 1.92392 1.92656 1.91916 1.83855 1.93475 1.91871 1.91919 1.93214 1.94305 1.94296 1.83371 1.91391 1.91422 1.91445 -2.19571 1.01568 3.04050 -1.15551 0.97245 1.88380 -1.26801 -1.08019 3.13000 1.04735 2.10109 -1.10603 -1.11197 3.10459 1.01390 -3.13826 -0.00192 -1.06972 1.07165 -3.14052 0.01513 -3.11564 -0.00992 3.11398 0.02572 3.12556 -3.12523 -0.02539 -1.63708 0.48630 2.54204 1.51382 -2.64598 -0.59024 0.02257 -3.10249 -3.12808 0.03004 -1.60099 1.50852 1.58212 -1.59156 -3.08402 -0.01140 0.01693 3.08955 -3.01779 -0.91459 1.13298 1.11841 -3.06158 -1.01400 -0.89768 1.20552 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0.00023 -0.00005 -0.00007 0.00007 0.00001 0.00002 0.00008 -0.00017 0.00012 -0.00006 0.00001 -0.00001 -0.00003 0.00004 -0.00003 0.00005 -0.00003 0.00001 -0.00006 0.00005 0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00008 0.00001 0.00008 -0.00016 0.00005 -0.00004 -0.00003 -0.00009 0.00006 0.00001 -0.00001 0.00006 -0.00004 0.00001 0.00004 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00033 0.00040 0.00026 0.00027 0.00199 0.00159 -0.00045 -0.00040 -0.00045 -0.00020 0.00004 -0.00050 -0.00050 -0.00050 0.00003 -0.00017 0.00003 0.00004 0.00003 -0.00010 -0.00016 0.00006 -0.00009 0.00023 0.00010 0.00007 -0.00006 0.00106 0.00110 0.00105 0.00122 0.00126 0.00121 0.00001 0.00016 -0.00015 0.00000 0.00053 0.00056 0.00066 0.00069 -0.00032 0.00002 -0.00044 -0.00011 -0.00058 -0.00035 -0.00039 -0.00065 -0.00043 -0.00047 -0.00061 -0.00038 -0.00042 -0.00022 -0.00035 -0.00025 -0.00037 0.00014 0.00020 0.00017 0.00023 0.00004 0.00043 -0.00031 0.00008 0.00033 0.00009 0.00018 -0.00005 0.00003 0.00027 -0.00037 -0.00013 -0.00182 -0.00188 -0.00202 -0.00208 -0.00207 -0.00213 0.00013 0.00008 0.00026 0.00020 -0.00001 -0.00017 -0.00014 -0.00030 0.00002 -0.00001 -0.00004 -0.00006 -0.00012 0.00007 -0.00007 0.00012 0.00006 -0.00015 0.00009 -0.00012 -0.00001 -0.00011 -0.00008 -0.00003 0.00002 -0.00002 0.00001 0.00000 -0.00001 -0.00001 -0.00014 -0.00003 0.00000 0.00005 -0.00003 -0.00001 -0.00005 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00005 -0.00005 0.00004 0.00001 0.00000 0.00003 -0.00003 -0.00001 0.00004 -0.00001 0.00000 0.00004 0.00001 0.00001 0.00001 -0.00003 0.00000 -0.00001 0.00000 0.00005 0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00005 0.00030 -0.00003 -0.00001 0.00003 0.00008 -0.00008 0.00000 0.00008 0.00011 -0.00001 -0.00011 -0.00006 0.00001 0.00004 -0.00005 0.00009 -0.00002 0.00001 -0.00004 0.00004 -0.00002 0.00001 0.00002 0.00002 0.00003 -0.00005 -0.00029 0.00034 -0.00005 -0.00010 0.00011 0.00000 0.00008 0.00010 -0.00018 0.00012 -0.00005 -0.00007 -0.00004 0.00000 0.00004 -0.00002 0.00004 -0.00003 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00002 -0.00003 0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00004 0.00001 -0.00006 0.00003 0.00002 0.00011 -0.00002 -0.00004 -0.00009 -0.00004 -0.00010 0.00012 0.00000 -0.00004 0.00006 -0.00008 0.00005 0.00008 0.00001 0.00001 -0.00007 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00021 -0.00055 -0.00035 -0.00035 -0.00037 0.00353 0.00307 -0.00112 -0.00105 -0.00112 0.00037 0.00065 -0.00166 -0.00166 -0.00165 -0.00009 -0.00020 0.00003 0.00003 0.00003 -0.00013 -0.00015 0.00010 -0.00012 0.00010 -0.00012 0.00009 -0.00014 0.00017 0.00007 0.00007 0.00019 0.00008 0.00009 -0.00008 0.00017 -0.00009 0.00016 -0.00001 0.00014 0.00022 0.00037 -0.00021 0.00013 -0.00042 -0.00009 -0.00012 0.00016 0.00003 -0.00006 0.00022 0.00009 -0.00004 0.00023 0.00010 0.00006 -0.00002 -0.00008 -0.00016 -0.00007 -0.00013 0.00006 0.00001 -0.00001 0.00044 -0.00036 0.00009 0.00058 0.00030 0.00034 0.00006 -0.00012 0.00016 -0.00058 -0.00030 -0.00179 -0.00181 -0.00205 -0.00208 -0.00201 -0.00203 0.00007 0.00005 0.00015 0.00013 0.00018 -0.00006 0.00009 -0.00014 -0.00003 -0.00008 0.00002 -0.00002 -0.00014 -0.00004 -0.00013 -0.00002 0.00013 0.00002 0.00018 0.00006 2.65532 2.80443 2.68063 2.80222 2.67284 2.80092 2.64856 2.76929 2.65831 1.88238 2.66290 1.88021 2.36260 2.37136 2.68995 2.87954 2.67688 2.84017 2.68816 2.92533 2.08621 2.08754 2.70666 2.67240 2.68206 2.65830 2.06945 2.68528 2.86363 2.09392 2.08799 2.67378 2.81789 2.66826 2.07025 2.66819 2.06372 2.67591 2.06734 2.08057 2.08335 2.08809 2.08976 2.08071 2.08870 2.09111 2.08025 2.08664 2.09280 2.09280 2.07792 2.03000 1.97367 2.00551 2.05055 1.90107 1.88789 2.12846 2.08231 2.07238 2.12162 2.08552 2.07530 1.94928 1.93954 1.92095 1.89831 1.89339 1.85959 2.16554 2.06904 2.04819 2.04431 2.12817 2.10858 2.11388 2.10724 2.06195 2.09049 2.11326 2.07939 2.06551 2.12061 2.09522 1.96835 1.92753 1.94176 1.87922 1.89353 1.84843 2.10525 2.11209 2.06535 2.13919 2.06589 2.07790 2.10499 2.09726 2.08091 2.07973 2.08488 2.11858 2.01439 2.17999 2.08879 2.12313 1.93683 2.22317 2.10217 1.95718 2.22367 1.82893 1.92954 1.91211 1.93623 1.92748 1.92732 1.92103 1.84367 1.92648 1.92076 1.92388 1.92662 1.91908 1.83860 1.93483 1.91871 1.91919 1.93207 1.94305 1.94297 1.83372 1.91392 1.91422 1.91444 -2.19593 1.01513 3.04015 -1.15586 0.97208 1.88733 -1.26494 -1.08132 3.12896 1.04623 2.10146 -1.10537 -1.11363 3.10294 1.01225 -3.13834 -0.00212 -1.06969 1.07169 -3.14048 0.01500 -3.11579 -0.00982 3.11386 0.02583 3.12544 -3.12514 -0.02553 -1.63691 0.48637 2.54211 1.51400 -2.64590 -0.59016 0.02249 -3.10232 -3.12817 0.03020 -1.60100 1.50866 1.58233 -1.59120 -3.08423 -0.01128 0.01651 3.08946 -3.01791 -0.91443 1.13301 1.11836 -3.06135 -1.01391 -0.89772 1.20575 -3.02999 3.08973 -0.08595 -0.02027 3.08723 -3.10688 0.05666 0.00493 -3.11471 -0.03145 3.12061 -3.10105 0.05101 3.09500 0.01767 -0.06295 -3.14028 0.02291 3.09817 -3.12928 -0.05403 -2.97313 0.18004 1.17914 -1.95088 -0.81395 2.33921 0.02014 -3.12892 -3.08826 0.04587 2.85979 -0.30124 -0.31514 2.80702 0.01075 -3.12904 3.13025 -0.00954 3.13257 -0.00396 -0.00164 -3.13816 3.13594 -0.01123 -0.00749 3.12852 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000064 0.000011 0.007725 0.001271 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.359582e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 1 2 2 3 3 4 4 5 5 6 6 7 8 9 9 9 10 10 11 11 11 12 12 13 14 14 15 17 17 17 18 18 19 19 20 20 21 21 25 25 25 26 26 26 27 27 27 28 28 28 13 25 15 26 16 27 22 28 23 46 24 47 23 24 10 11 14 12 13 17 29 30 18 19 15 16 31 16 23 32 33 20 24 21 34 22 35 22 36 37 38 39 40 41 42 43 44 45 48 49 50 1.4051 1.4841 1.4186 1.4829 1.4144 1.4822 1.4015 1.4654 1.4067 0.9961 1.4092 0.995 1.2502 1.2548 1.4235 1.5238 1.4166 1.503 1.4225 1.548 1.104 1.1047 1.4323 1.4142 1.4193 1.4067 1.0951 1.421 1.5154 1.1081 1.1049 1.4149 1.4912 1.412 1.0955 1.4119 1.0921 1.416 1.094 1.101 1.1025 1.1049 1.1058 1.1011 1.1053 1.1066 1.1008 1.1042 1.1075 1.1075 1.0996 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 13 15 16 22 23 24 10 10 11 9 9 12 9 9 9 17 17 29 10 10 18 1 1 10 9 9 16 2 2 13 3 3 14 11 11 11 23 23 32 12 12 20 12 12 21 18 18 22 19 19 22 4 4 20 5 5 7 6 6 8 1 1 1 37 37 38 2 2 2 40 40 41 3 3 3 43 43 44 4 4 4 48 48 49 1 2 3 4 5 6 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 25 26 27 28 46 47 11 14 14 12 13 13 17 29 30 29 30 30 18 19 19 10 15 15 16 31 31 13 16 16 14 15 15 23 32 33 32 33 33 20 24 24 21 34 34 22 35 35 22 36 36 20 21 21 7 17 17 8 18 18 37 38 39 38 39 39 40 41 42 41 42 42 43 44 45 44 45 45 48 49 50 49 50 50 116.3079 113.066 114.9092 117.4883 108.9216 108.1636 121.9567 119.3076 118.7336 121.5534 119.492 118.9122 111.689 111.1266 110.0597 108.7686 108.478 106.548 124.0753 118.55 117.3506 117.1313 121.9344 120.8115 121.1152 120.7342 118.144 119.7924 121.0618 119.1432 118.3504 121.4958 120.0472 112.7735 110.4332 111.2654 107.6647 108.4944 105.9108 120.6244 121.0144 118.3334 122.5674 118.3643 119.0565 120.6067 120.165 119.227 119.1596 119.4555 121.3848 115.4176 124.9035 119.6783 121.645 110.9733 127.3784 120.4433 112.1372 127.4105 104.7884 110.5532 109.5493 110.9393 110.4392 110.4327 110.0697 105.6402 110.3724 110.0516 110.2323 110.3839 109.9597 105.3412 110.8527 109.9338 109.9614 110.7036 111.3284 111.3232 105.0641 109.6592 109.6769 109.6897 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 25 25 13 13 13 26 26 15 15 15 27 27 16 16 16 28 28 22 22 22 46 46 47 47 11 11 14 14 10 10 10 14 14 14 10 10 11 11 9 9 13 13 9 9 12 12 9 9 9 29 29 29 30 30 30 10 10 19 19 10 10 18 18 1 1 10 10 9 9 31 31 2 2 13 13 11 11 32 32 33 33 12 12 24 24 12 12 20 20 12 12 34 34 18 18 35 35 19 19 36 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 6 6 9 9 9 9 9 9 9 9 9 9 9 9 9 9 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 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 13 13 25 25 25 15 15 26 26 26 16 16 27 27 27 22 22 28 28 28 23 23 24 24 10 10 10 10 11 11 11 11 11 11 14 14 14 14 12 12 12 12 13 13 13 13 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 15 15 15 15 16 16 16 16 16 16 16 16 23 23 23 23 23 23 20 20 20 20 24 24 24 24 21 21 21 21 22 22 22 22 22 22 22 10 15 37 38 39 13 16 40 41 42 14 15 43 44 45 20 21 48 49 50 7 17 8 18 12 13 12 13 17 29 30 17 29 30 16 31 16 31 18 19 18 19 1 15 1 15 23 32 33 23 32 33 23 32 33 20 24 20 24 21 34 21 34 2 16 2 16 3 15 3 15 3 14 3 14 5 7 5 7 5 7 22 35 22 35 6 8 6 8 22 36 22 36 4 21 4 21 4 20 4 -125.8051 58.1943 174.2078 -66.2059 55.7174 107.9337 -72.6513 -61.8904 179.3359 60.0085 120.3836 -63.3707 -63.711 177.8802 58.0921 -179.8089 -0.1102 -61.2903 61.4011 -179.9383 0.8667 -178.513 -0.5685 178.4178 1.4737 179.0816 -179.0628 -1.4548 -93.798 27.8631 145.6482 86.7354 -151.6035 -33.8183 1.2932 -177.7596 -179.2259 1.7213 -91.73 86.4316 90.6485 -91.1899 -176.7014 -0.6533 0.97 177.0182 -172.9067 -52.4023 64.9149 64.0802 -175.4154 -58.0982 -51.4332 69.0712 -173.6116 177.0251 -4.9237 -1.1568 176.8944 -178.0068 3.2537 0.2788 -178.4606 -1.8012 178.7726 -177.6566 2.9172 177.297 0.9951 -3.6263 -179.9282 1.3199 177.5028 -179.2614 -3.0785 -170.2454 10.4192 67.6772 -111.6582 -46.521 134.1435 1.1497 -179.2768 -176.9528 2.6207 163.8439 -17.2564 -18.0613 160.8384 0.6176 -179.2764 179.3487 -0.5453 179.4909 -0.2246 -0.0866 -179.8021 179.6687 -0.6445 -0.4394 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 368.2091999999997 AuxInfo=1/0/N:28,27,26,25,11,21,19,17,14,20,9,22,12,18,16,23,10,15,13,24,5,7,6,8,4,3,2,1/CRV:6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.1,24.1/rA:50OOOOOOO1O1C3C3CC3C3C3C3C3CC3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s9;s10;s1s10;s9;s2s13;s3s14s15;s11;s12;s12;s18;s19;s4s20s21;s5s7s17;s6s8s18;s1;s2;s3;s4;s11;s11;s14;s17;s17;s19;s20;s21;s25;s25;s25;s26;s26;s26;s27;s27;s27;s5;s6;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.923522 0.000000 4.937001 2.915952 0.000000 5.929626 8.752016 9.830685 0.000000 7.393616 8.723858 7.911645 6.320360 0.000000 4.038902 5.881245 6.770780 5.182514 7.597944 0.000000 7.675731 8.508910 7.104720 7.489474 2.235973 7.315029 0.000000 4.776774 6.138107 6.037270 5.660361 6.042235 2.236499 5.321501 0.000000 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7.130522 3.113093 6.181276 2.743909 3.788121 2.195875 4.367683 4.781436 3.074950 4.964569 4.237669 1.108065 5.450349 4.347220 6.292637 5.376865 6.268562 2.131492 6.117363 7.207873 6.453529 6.375053 7.875738 3.094982 2.572905 2.958022 0.000000 5.325261 6.461975 5.994108 5.778638 2.557961 6.276331 3.228763 5.707248 2.852795 3.317039 2.204052 3.279026 4.501334 3.831825 5.165332 4.890647 1.104892 4.329847 2.891290 4.903224 3.709734 4.650813 2.139958 5.331284 6.706767 6.774519 7.267101 6.118937 2.514647 3.096285 4.133056 1.766310 0.000000 3.541801 5.434916 6.172929 4.656030 4.960546 5.813648 5.613066 5.108274 3.370305 2.677530 3.708554 2.161530 3.368140 4.442964 4.431256 4.893114 3.480105 3.423685 1.095525 3.898580 2.167100 3.428173 4.656361 4.698870 4.987316 5.734293 7.285552 4.957212 3.695482 4.806158 5.247666 3.898663 2.566629 0.000000 5.315785 7.856354 8.839251 2.565869 7.581698 2.348654 6.857257 3.924743 5.581122 4.766513 5.452098 3.462878 5.561341 6.887854 6.893479 7.456097 6.239757 2.178865 3.895202 1.092068 3.430706 2.166089 6.766974 2.697127 5.767868 8.912171 9.353182 4.027856 4.478358 6.136243 7.637130 7.205949 5.865284 4.990627 0.000000 5.213956 7.638304 8.592222 2.796065 5.694596 6.078268 6.436641 6.265472 5.434837 4.678127 5.322443 3.456701 5.447674 6.702800 6.705938 7.259576 5.011609 3.927148 2.170163 3.446257 1.093986 2.194429 5.645796 5.416622 6.429822 8.011593 9.629287 2.595945 4.852723 6.384005 7.451235 5.723428 4.006680 2.482014 4.346950 0.000000 2.061281 3.886753 6.450832 6.802274 9.812527 5.554380 9.617217 4.156479 5.634477 4.314057 6.852188 4.362867 3.330141 6.084458 4.076870 5.443220 7.674310 4.521258 4.974651 5.263304 5.652162 5.784915 9.034550 4.524683 1.100995 4.800402 6.548694 7.657613 6.734867 7.605329 7.163152 7.956621 7.267615 5.267903 5.758252 6.361406 0.000000 2.137006 2.303689 4.984553 8.066562 9.754376 6.164499 9.482956 4.204875 5.159745 4.118042 6.582827 4.768979 2.796881 5.185176 2.886793 4.231191 7.463843 5.191685 5.558959 6.261722 6.564973 6.877914 8.906097 4.976376 1.102461 3.378535 4.901713 8.945799 6.726329 7.178051 6.199145 7.533501 7.251570 5.642708 6.838564 7.303060 1.815265 0.000000 2.126235 3.475644 5.514545 6.921143 9.266603 4.426762 8.689130 2.626417 4.672712 3.554870 5.879701 3.883222 2.706790 5.038639 3.349089 4.491910 6.979953 3.857570 4.940559 4.906100 5.797447 5.782673 8.286515 3.360565 1.104944 4.790605 5.458489 8.001708 5.767060 6.446053 6.047217 7.291950 6.816242 5.362074 5.315071 6.704684 1.811836 1.812968 0.000000 3.467364 2.132446 3.892035 9.097341 8.574357 8.350147 8.992932 6.366406 4.977112 4.444550 6.375596 5.448328 3.325549 4.596072 2.711520 3.550662 6.595823 6.599561 5.642415 7.684372 6.871361 7.807867 8.096219 6.951910 4.071226 1.105849 4.563675 9.570455 6.964707 7.017622 5.411691 6.201077 6.323562 5.041228 8.599997 7.246780 4.627441 3.563661 4.921736 0.000000 4.384651 2.071636 3.968585 10.462340 10.081106 9.063768 10.255887 6.894287 6.050799 5.582450 7.537758 6.705107 4.287160 5.408457 3.324129 4.084882 7.978302 7.672262 7.144684 8.845902 8.384298 9.167407 9.474346 7.714885 4.404450 1.101068 4.059439 11.062987 8.140115 8.016558 6.131447 7.553162 7.855042 6.679219 9.652978 8.861569 5.002438 3.509397 5.149833 1.808372 0.000000 4.533400 2.135839 2.556511 10.228955 8.703909 8.826476 8.903516 6.664081 4.978173 4.899304 6.366757 6.210267 3.903031 4.108579 2.701511 2.879516 6.676897 7.330106 6.631364 8.576538 7.982436 8.867997 8.119310 7.444191 4.987005 1.105301 3.163106 10.811064 7.140506 6.745527 4.657956 6.097225 6.695410 6.055412 9.455452 8.451276 5.787408 4.325177 5.574455 1.813835 1.811584 0.000000 5.682201 3.720155 2.131001 10.693362 9.022573 7.492289 8.143312 5.336522 4.653499 5.113020 5.759681 6.528688 4.616218 3.506610 3.494966 2.752412 6.785747 7.077977 7.606611 8.491365 8.941503 9.331707 7.931257 6.441241 5.678679 4.539931 1.106571 11.694056 6.429185 5.521310 3.579813 6.451116 7.333376 7.525491 9.055285 9.769390 6.767268 5.222814 5.431489 5.428012 5.010009 4.179229 0.000000 6.413280 3.869247 2.066896 11.836675 9.657395 9.078518 9.119318 6.854213 5.647440 6.099211 6.816924 7.585873 5.417692 4.335633 4.051825 3.332762 7.549704 8.358620 8.464366 9.765440 9.857434 10.444591 8.745971 7.919207 6.475756 4.103139 1.100820 12.703805 7.635187 6.651197 4.324140 6.983846 8.035585 8.167259 10.438280 10.562603 7.510043 5.803755 6.499848 5.090141 4.396405 3.451382 1.807460 0.000000 4.905318 2.369300 2.140401 10.634007 9.582527 7.874845 9.051877 5.572117 5.024609 5.074656 6.402298 6.474892 4.128092 3.996009 2.824859 2.723373 7.288628 7.156065 7.421735 8.543268 8.767147 9.266551 8.625069 6.680226 4.757605 3.062733 1.104192 11.546956 7.046590 6.457791 4.423830 6.919654 7.597004 7.236470 9.182052 9.521998 5.772758 4.036654 4.800994 4.082034 3.311494 2.903304 1.810524 1.813972 0.000000 8.795354 9.717014 8.562845 7.698069 0.996116 8.561125 2.388848 8.520701 5.790388 6.624875 4.509365 6.490085 7.888846 6.469304 8.384743 7.751279 3.273910 7.149232 6.073589 7.377414 6.357679 7.013179 1.969746 8.013181 10.130561 9.951044 9.849941 7.770623 4.674933 4.647071 6.217871 3.591716 3.499486 5.873014 8.092155 6.373023 10.708050 10.676782 10.113616 9.561933 11.050130 9.647415 9.771074 10.443810 10.434540 0.000000 5.538402 7.204820 7.833882 5.834266 8.740230 0.994976 7.323062 2.359165 5.407015 4.910499 5.537232 4.477817 5.433678 6.272966 6.336273 6.687477 6.903900 3.258306 5.678100 3.703874 5.962377 5.114191 7.533859 1.962157 5.432833 8.574602 7.888433 7.282932 4.786413 5.749612 6.885423 7.689110 7.005867 6.616865 3.285571 7.038861 5.799894 6.258214 4.481743 8.677939 9.209889 9.021147 7.284902 8.949064 7.753147 9.251286 0.000000 7.302015 9.855268 10.680682 2.134141 6.482485 6.677265 7.057568 7.600133 7.218200 6.604823 6.728543 5.217595 7.540046 8.585108 8.853144 9.319155 6.415764 5.138758 4.227982 4.089814 2.878994 2.775572 6.550065 6.501690 8.356883 10.343325 11.680581 1.107462 5.999850 7.647351 9.221549 7.304928 5.546256 4.753136 4.525688 2.394205 8.200483 9.332828 8.447030 9.617761 11.193970 10.773625 11.682696 12.646670 11.620685 6.855123 7.668725 0.000000 6.693565 9.407524 10.706582 2.134074 7.729125 6.749336 8.318254 7.495919 7.537161 6.621493 7.404316 5.219422 7.256650 8.854200 8.614063 9.336573 7.249628 5.134019 4.231652 4.088354 2.879046 2.776275 7.706050 6.477291 7.600642 9.867804 11.609115 1.107458 6.729375 8.412905 9.650533 8.048425 6.303180 4.751956 4.523372 2.387479 7.231223 8.579166 7.812262 9.088834 10.592642 10.457150 11.696933 12.595230 11.380953 8.251860 7.709453 1.810569 0.000000 7.970438 10.718962 11.836356 2.047980 8.192712 6.830882 8.517533 8.077866 8.414190 7.627220 8.032992 6.145347 8.432625 9.803582 9.820515 10.437919 7.953562 5.725487 5.367076 4.426131 3.963255 3.326359 8.133006 6.914847 8.786190 11.318348 12.697988 1.099589 7.190531 8.925917 10.516990 8.883836 7.131571 6.053030 4.494438 3.689781 8.452746 9.828487 8.807149 10.617154 12.077594 11.872881 12.652084 13.715650 12.530195 8.537251 7.773701 1.804339 1.804478 0.000000 0.1987957 0.1255162 0.0958948 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= 307 308 308 308 309 MxSgAt= 50 MxSgA2= 50. 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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= 22578 NPrTT= 116094 LenC2= 18749 LenP2D= 56997. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 324 RedAO= T EigKep= 2.25D-04 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 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= 308 309 309 311 311 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1374.85496401544 -1374.84814209275 0.006821922700 -1375.18668789682 -0.338545804077 -1374.97603263872 0.210655258097 -1375.31820524756 -0.342172608831 -1375.34237354645 -0.024168298898 -1375.34495722931 -0.002583682859 -1375.34529420389 -0.000336974574 -1375.34534624492 -0.000052041038 -1375.34546892185 -0.000122676925 -1375.34547057975 -0.000001657899 -1375.34546556703 0.000005012714 -1375.34547702900 -0.000011461963 -1375.34547729056 -0.000000261563 -1375.34547729937 -0.000000008809 -1375.34547730004 -0.000000000668 -1375.34547730007 -0.000000000027 -1375.34547730008 -0.000000000013 -1375.34547730 18 1.370611106597e+03 -8.699075339917e+03 3.213296057018e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 337466 IEndB= 337466 NGot= 402653184 MDV= 402437659 LenX= 402437659 LenY= 402332242 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -3.86894922e-01 1.53041180e+00 -1.62414497e+00 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 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.004445288 0.009637813 -0.004877341 -0.009170505 0.005937983 0.002567802 -0.009456823 -0.004727079 -0.008742356 0.008671317 0.003703059 0.003651318 0.019578991 0.006054834 -0.024504440 -0.001855147 0.031365008 0.002185888 -0.016764396 -0.039685998 0.056896109 -0.011642664 -0.058776181 0.031853087 0.001785988 -0.005331604 0.006703412 -0.008990381 -0.003134572 0.000679128 0.003776947 -0.002060819 0.015675472 -0.001229065 -0.003036216 -0.004335873 0.007926060 -0.017524825 0.006032802 0.001033803 0.000931250 -0.000557796 0.009298729 -0.004236476 0.008449290 0.013194754 -0.008884195 -0.000730748 -0.002981448 0.008328419 -0.005761454 -0.001192863 -0.002465201 0.004671487 -0.004532403 -0.000637455 -0.001232253 -0.001438235 0.000644341 -0.002372381 0.004437160 0.001238189 -0.006006313 0.001468851 0.001815584 0.013101253 0.012284026 0.027458229 -0.043381404 0.008107093 0.037396850 -0.022181653 0.009977391 0.010175892 0.001944525 -0.007908017 0.006799200 0.004259673 -0.009670142 -0.005438519 -0.001075111 0.008701257 0.004587148 0.010334455 -0.003254016 -0.003845383 -0.007068373 0.000027149 0.003044010 -0.006025001 -0.001315637 -0.001683622 0.001083429 0.001731392 -0.001408574 0.003588273 -0.001782769 -0.007670772 0.003951677 -0.001883813 -0.000892766 -0.001413144 0.001994416 0.000713927 0.000513348 0.002667928 0.000034906 -0.004752708 -0.003499141 0.007146844 -0.002418199 -0.005393720 0.005215637 -0.005062392 -0.002470690 0.003892675 0.000691757 0.003954976 -0.000288058 -0.008686401 -0.005838665 0.000268812 -0.008393074 -0.003592323 -0.005843836 -0.003280631 -0.002306553 0.002662075 0.008215762 -0.007580905 0.003145707 0.004592293 -0.001821859 0.003679057 0.001285662 -0.002702833 -0.001875314 0.003605452 0.001530557 -0.004305698 -0.001079906 0.001707473 -0.005948752 -0.006730626 -0.001589315 0.003741760 -0.008302359 0.003562782 0.000082707 -0.007561422 0.058776181 0.011700172 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1375.37939379323 -1375.37942820646 -0.000034413225 -1375.37942825926 -0.000000052801 -1375.37942840166 -0.000000142396 -1375.37942845968 -0.000000058026 -1375.37942846677 -0.000000007087 -1375.37942846725 -0.000000000478 -1375.37942846727 -0.000000000026 -1375.37942846742 -0.000000000150 -1375.37942847 9 1.369010405478e+03 -8.600984842638e+03 3.165332724222e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 337466 IEndB= 337466 NGot= 402653184 MDV= 402437659 LenX= 402437659 LenY= 402332242 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /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 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0.027844 0.036126 0.039441 0.042741 0.058596 0.066483 0.082015 0.085595 0.087461 0.097628 0.106370 0.108333 0.116778 0.120150 0.124851 0.130782 0.135245 0.137932 0.141263 0.148870 0.151400 0.154640 0.160416 0.162203 0.165302 0.167234 0.170364 0.177660 0.179499 0.183069 0.185078 0.186530 0.191121 0.197103 0.198990 0.204361 0.214202 0.216085 0.218695 0.222676 0.225232 0.227185 0.229741 0.243475 0.245238 0.254698 0.262446 0.265275 0.267519 0.276906 0.278991 0.280768 0.287612 0.291185 0.295891 0.302237 0.307480 0.312136 0.316386 0.318528 0.321574 0.329042 0.332134 0.339339 0.344406 0.351239 0.359263 0.364879 0.365749 0.370432 0.374246 0.388454 0.389563 0.398456 0.400922 0.405105 0.411340 0.420543 0.424114 0.428582 0.433922 0.436477 0.442109 0.450433 0.458094 0.463577 0.467086 0.474035 0.483814 0.490777 0.499398 0.504743 0.516597 0.528211 0.534225 0.549098 0.561147 0.563490 0.568989 0.574380 0.590047 0.598519 0.604722 0.613844 0.619120 0.625660 0.633142 0.639716 0.648242 0.661085 0.668260 0.674977 0.695109 0.710486 0.723181 0.734355 0.738898 0.753937 0.757743 0.769318 0.773801 0.790789 0.798059 0.807148 0.819673 0.823538 0.837290 0.847121 0.848288 0.860547 0.864526 0.879777 0.890085 0.896870 0.899562 0.925834 0.927207 0.936930 0.943628 0.947480 0.952552 0.964734 0.974709 0.981827 1.005647 1.014255 1.028650 1.038509 1.038856 1.053791 1.058286 1.064430 1.078120 1.079399 1.087772 1.106320 1.110392 1.115212 1.136874 1.138044 1.147559 1.152231 1.163066 1.172747 1.179362 1.182996 1.193353 1.212101 1.219169 1.230451 1.252861 1.271978 1.292412 1.305015 1.320730 1.373879 1.387347 1.456830 1.501110 1.565455 1.620812 1.678765 1.745038 1.761295 1.769141 1.796781 1.815916 22.272358 22.397828 22.438427 22.499080 22.508249 22.524391 22.538550 22.549588 22.573630 22.588654 22.611486 22.625164 22.643596 22.676502 22.703044 22.710102 22.712413 22.734449 22.792205 22.835264 41.451822 41.464014 41.523049 41.552303 41.556007 41.566495 41.572957 41.594814 29.116235 29.116125 29.116387 29.117568 29.117487 29.117091 29.117195 29.116724 15.957904 15.956022 15.956322 15.958278 15.954489 15.954977 15.954267 15.958469 15.953297 15.958489 15.953535 15.958163 15.954090 15.955362 15.953725 15.952719 15.954372 15.952388 15.956231 15.952755 2.510767 2.501720 2.538391 2.405657 2.534720 2.858308 2.651554 2.846577 1.543400 1.566418 1.513569 1.696780 1.631374 1.700793 1.699939 1.637384 1.628100 1.607356 1.724944 1.691040 1.743368 1.550179 1.789823 1.749421 1.711071 1.623020 1.514023 1.574654 1.240941 1.612506 1.530382 1.728462 1.534721 1.377490 1.641367 1.174383 1.785825 1.990943 1.808341 1.635655 1.355318 1.317635 1.376748 1.345618 1.339240 1.439850 1.240958 1.371502 1.315680 1.429900 1.432924 1.377002 1.879646 1.751168 1.678821 1.659493 1.552729 1.565238 1.322207 1.878979 1.802536 2.065565 1.652178 2.401790 2.256490 1.947267 2.076257 1.404643 2.338596 2.388160 2.024551 2.209926 1.757231 1.779891 1.923439 1.856186 2.200768 1.621258 1.716503 1.680503 2.026576 2.016550 1.858098 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0.47279 0.14446 0.51163 0.26603 0.51159 0.26586 0.51266 0.23871 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 49 50 O O O O O O O O C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.285493 -0.307259 -0.303754 -0.262975 -0.418066 -0.437251 -0.230338 -0.245120 0.504214 -0.033035 -0.608252 0.287764 0.165158 -0.639688 0.021981 0.263325 -0.503266 0.128205 -0.375243 -0.475105 -0.385035 0.343642 0.181996 0.066381 -0.533284 -0.525962 -0.527359 -0.536813 0.240473 0.244771 0.264355 0.271606 0.272498 0.249394 0.298734 0.247230 0.221288 0.255591 0.244565 0.229345 0.225403 0.250003 0.223368 0.225452 0.255346 0.374933 0.382755 0.222341 0.222546 0.248635 0.00000 3.13858228e-01 4.19905800e-01 -1.07681678e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7977 1.0673 -2.7370 3.0441 -137.3493 -160.3967 -152.1298 -2.4638 -13.2978 6.2221 12.6093 -10.4381 -2.1712 -2.4638 -13.2978 6.2221 21.9260 -3.6190 21.7063 23.3503 17.3085 -86.9320 9.1993 49.5398 -20.7132 19.0363 -7347.1281 -4273.8869 -1469.4076 -112.6948 -374.9469 -344.7857 187.4285 81.8774 76.8416 -2120.0796 -1535.3646 -1117.1183 -129.5817 -107.4071 78.3645 0 -1375.3794285 6.182E-9 1.664E-5 9.3747037,-7.7604769,-1.6142267,-1.831778,-9.8865988,4.6260008 C01 [X(C20H22O8)] 0.3138582 0.4199058 -1.0768168 @ 0.000018494 0.000031906 0.000030363 0.000060883 0.000045330 -0.000017446 -0.000001338 -0.000026940 0.000023206 0.000006310 0.000010714 -0.000001220 -0.000007073 -0.000004234 0.000008949 0.000002978 -0.000000468 -0.000008502 0.000010934 0.000011401 -0.000003423 -0.000060916 -0.000007102 -0.000005126 -0.000037703 -0.000016329 0.000002574 0.000004234 -0.000026773 -0.000002038 0.000010276 0.000010417 -0.000005976 -0.000003492 0.000026368 0.000042907 0.000004605 0.000008535 -0.000003133 0.000026322 -0.000000267 -0.000003533 -0.000068641 -0.000039522 0.000014289 0.000023781 0.000019099 -0.000033087 -0.000002260 -0.000016676 -0.000000635 0.000017561 0.000006691 0.000014877 -0.000027167 -0.000008100 -0.000013805 0.000002148 -0.000010031 -0.000020081 0.000009690 0.000007319 0.000002216 -0.000002619 -0.000010213 0.000002551 -0.000005171 -0.000012149 -0.000010733 0.000059174 0.000006474 -0.000010107 0.000033062 -0.000036557 0.000005471 -0.000037720 -0.000015728 0.000012181 -0.000004078 0.000003863 0.000002264 -0.000002782 -0.000000629 0.000000367 -0.000001721 -0.000007403 0.000003624 -0.000001933 0.000000104 -0.000000056 -0.000001588 0.000002179 0.000001544 0.000004371 0.000003102 -0.000006955 0.000003018 0.000012714 0.000008377 0.000001635 0.000005922 -0.000003503 -0.000002356 0.000000044 0.000008030 -0.000001163 -0.000001339 -0.000000365 -0.000024907 0.000003187 -0.000011126 -0.000012780 0.000011552 -0.000006298 -0.000003724 0.000000171 0.000003447 -0.000000548 0.000001797 0.000000525 0.000003609 0.000003484 0.000006418 0.000005976 0.000002491 -0.000004900 0.000001907 -0.000002642 -0.000000754 0.000001345 0.000002714 -0.000001726 0.000000718 0.000005194 0.000003181 -0.000000096 0.000002732 -0.000005506 0.000000399 -0.000004069 -0.000011219 -0.000001332 -0.000001060 -0.000002186 0.000001322 0.000001312 -0.000002590 -0.000001643 0.000001412 -0.000001331 368.2091999999997 AuxInfo=1/0/N:28,27,26,25,11,21,19,17,14,20,9,22,12,18,16,23,10,15,13,24,5,7,6,8,4,3,2,1/CRV:6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.1,24.1/rA:50OOOOOOO1O1C3C3CC3C3C3C3C3CC3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s9;s10;s1s10;s9;s2s13;s3s14s15;s11;s12;s12;s18;s19;s4s20s21;s5s7s17;s6s8s18;s1;s2;s3;s4;s11;s11;s14;s17;s17;s19;s20;s21;s25;s25;s25;s26;s26;s26;s27;s27;s27;s5;s6;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000281682 EM64L-G09RevD.01 25-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 144 C1[X(C20H22O8)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 368.2091999999997 0 1 AuxInfo=1/0/N:28,27,26,25,11,21,19,17,14,20,9,22,12,18,16,23,10,15,13,24,5,7,6,8,4,3,2,1/CRV:6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.1,24.1/rA:50OOOOOOO1O1C3C3CC3C3C3C3C3CC3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s9;s10;s1s10;s9;s2s13;s3s14s15;s11;s12;s12;s18;s19;s4s20s21;s5s7s17;s6s8s18;s1;s2;s3;s4;s11;s11;s14;s17;s17;s19;s20;s21;s25;s25;s25;s26;s26;s26;s27;s27;s27;s5;s6;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11069.inp" -scrdir="/scratch/" chk=000281682-Freq.chk nprocshared=4 mem=3GB #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 000281682 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 16 16 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000070 0.000021 0.031648 0.006792 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.245535e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2691.2622326147 324 760 324 103 103 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 50 50 50 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 0 0 368.2091999999997 AuxInfo=1/0/N:28,27,26,25,11,21,19,17,14,20,9,22,12,18,16,23,10,15,13,24,5,7,6,8,4,3,2,1/CRV:6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.1,24.1/rA:50OOOOOOO1O1C3C3CC3C3C3C3C3CC3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s9;s10;s1s10;s9;s2s13;s3s14s15;s11;s12;s12;s18;s19;s4s20s21;s5s7s17;s6s8s18;s1;s2;s3;s4;s11;s11;s14;s17;s17;s19;s20;s21;s25;s25;s25;s26;s26;s26;s27;s27;s27;s5;s6;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.867853 0.000000 4.941648 2.891983 0.000000 6.217029 8.943693 10.014053 0.000000 7.873837 8.776387 7.726795 7.229493 0.000000 5.131432 7.078366 7.768542 4.868538 8.037323 0.000000 7.782572 8.630616 7.361226 7.222866 2.321081 6.778037 0.000000 3.462796 4.867502 5.628983 6.033886 7.820829 2.313551 6.738368 0.000000 3.719258 4.268441 3.732862 6.591454 4.950096 4.983065 4.407718 3.556401 0.000000 2.412678 3.761888 4.254011 5.763593 5.747296 4.400982 5.409137 2.901854 1.423477 0.000000 4.989328 5.791181 4.949767 6.310223 3.783211 5.028269 2.914198 4.239445 1.523789 2.577656 0.000000 2.790773 4.972481 5.756214 4.261736 5.674173 3.729259 5.411734 3.018682 2.554257 1.502951 3.016674 0.000000 1.405143 2.455062 3.756256 6.598845 6.970814 5.068937 6.749599 3.160603 2.458363 1.422509 3.871997 2.519855 0.000000 4.220939 3.752300 2.422590 7.984187 5.642888 6.020293 5.107412 4.260563 1.416569 2.450929 2.530613 3.841792 2.817364 0.000000 2.469509 1.418567 2.473800 7.997086 7.462754 6.126714 7.223120 3.982665 2.850367 2.471052 4.373343 3.832978 1.419266 2.449437 0.000000 3.750981 2.472167 1.414395 8.602570 6.878869 6.521149 6.501945 4.443016 2.458656 2.840663 3.837365 4.343006 2.449034 1.406706 1.420975 0.000000 5.701258 6.494419 5.576858 6.500138 2.408587 6.281919 2.481896 5.623422 2.542013 3.446218 1.548023 3.705069 4.667101 3.334607 5.133392 4.581780 0.000000 3.494472 5.827848 6.690144 3.693595 6.457930 2.406903 5.821270 2.464094 3.502887 2.592766 3.711452 1.432275 3.456946 4.777119 4.766397 5.294917 4.636431 0.000000 3.429392 5.687586 6.524109 3.757756 5.238038 4.826514 5.522763 4.411039 3.372712 2.508080 3.592298 1.414202 3.372711 4.634868 4.634405 5.155107 3.693375 2.431577 0.000000 4.532333 7.097585 8.065149 2.378371 6.783309 2.723946 6.271611 3.666791 4.745607 3.876898 4.683455 2.473467 4.728016 6.088467 6.092309 6.659874 5.364584 1.414907 2.803148 0.000000 4.479756 6.979389 7.930141 2.498149 5.650211 5.011241 6.016826 5.192242 4.661828 3.829583 4.607195 2.478572 4.668521 5.985485 5.989932 6.552704 4.589859 2.833483 1.411962 2.445127 0.000000 4.950321 7.602994 8.613293 1.401550 6.420696 4.130230 6.369030 4.887712 5.225869 4.364442 5.071478 2.863552 5.227046 6.606024 6.614582 7.202187 5.352090 2.455567 2.438691 1.411937 1.416046 0.000000 7.117389 7.978819 6.858974 6.874399 1.406722 6.904944 1.250238 6.640407 3.893773 4.823399 2.551249 4.854567 6.117708 4.629983 6.602050 5.959821 1.515385 5.530676 4.752507 6.019158 5.331710 5.935833 0.000000 3.805617 5.734259 6.509181 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7.434456 8.791514 8.806085 9.412107 6.978920 4.905158 4.302185 3.719640 2.891535 2.451102 7.264836 6.203571 7.928850 10.280441 11.701120 0.000000 5.038292 6.303290 5.815090 5.428333 4.046317 4.184028 2.978643 3.861235 2.180216 2.734275 1.103975 2.642337 4.133465 3.409953 4.905253 4.603207 2.171371 2.980966 3.273142 3.790295 4.046446 4.260917 2.822632 3.448847 6.069552 7.120446 6.721403 6.310179 0.000000 5.796843 6.249269 4.957563 7.194987 4.072772 5.389814 2.693408 4.605541 2.167256 3.414622 1.104684 3.993854 4.582920 2.674591 4.852536 4.056814 2.168107 4.502916 4.681148 5.491911 5.656717 6.006773 2.720040 4.616723 6.756424 6.981867 5.882816 8.030075 1.770250 0.000000 5.315941 4.621314 2.610790 8.731591 5.479099 6.682329 4.805633 5.054563 2.188951 3.450630 2.737608 4.738404 3.911999 1.095103 3.429689 2.152055 3.391265 5.608121 5.470812 6.875214 6.773000 7.386180 4.451634 5.580196 6.159702 5.140322 3.693615 9.517834 3.735868 2.482727 0.000000 5.915242 6.250977 5.027801 7.458639 2.707997 7.130523 3.113094 6.181276 2.743909 3.788122 2.195875 4.367683 4.781436 3.074949 4.964569 4.237669 1.108065 5.450348 4.347220 6.292637 5.376865 6.268562 2.131493 6.117364 7.207873 6.453529 6.375053 7.875738 3.094982 2.572906 2.958022 0.000000 5.325261 6.461975 5.994108 5.778638 2.557962 6.276332 3.228763 5.707248 2.852795 3.317040 2.204052 3.279026 4.501333 3.831824 5.165331 4.890647 1.104892 4.329847 2.891290 4.903224 3.709735 4.650813 2.139959 5.331284 6.706767 6.774519 7.267101 6.118937 2.514648 3.096285 4.133056 1.766310 0.000000 3.541801 5.434915 6.172929 4.656030 4.960547 5.813649 5.613066 5.108274 3.370306 2.677530 3.708555 2.161530 3.368140 4.442964 4.431256 4.893113 3.480106 3.423685 1.095525 3.898580 2.167101 3.428173 4.656361 4.698871 4.987316 5.734293 7.285553 4.957212 3.695483 4.806158 5.247666 3.898663 2.566629 0.000000 5.315784 7.856354 8.839252 2.565868 7.581698 2.348654 6.857257 3.924743 5.581123 4.766513 5.452099 3.462879 5.561342 6.887854 6.893480 7.456097 6.239758 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6.564974 6.877913 8.906097 4.976376 1.102461 3.378536 4.901714 8.945799 6.726329 7.178051 6.199145 7.533500 7.251570 5.642708 6.838565 7.303060 1.815264 0.000000 2.126235 3.475644 5.514546 6.921143 9.266603 4.426762 8.689131 2.626417 4.672713 3.554869 5.879702 3.883223 2.706790 5.038640 3.349089 4.491910 6.979953 3.857570 4.940559 4.906100 5.797448 5.782672 8.286516 3.360565 1.104943 4.790605 5.458490 8.001709 5.767061 6.446053 6.047217 7.291950 6.816242 5.362074 5.315071 6.704685 1.811836 1.812968 0.000000 3.467364 2.132445 3.892036 9.097340 8.574358 8.350146 8.992933 6.366406 4.977112 4.444549 6.375596 5.448328 3.325549 4.596072 2.711520 3.550662 6.595824 6.599560 5.642415 7.684371 6.871361 7.807867 8.096220 6.951910 4.071226 1.105849 4.563675 9.570454 6.964707 7.017622 5.411692 6.201076 6.323562 5.041227 8.599997 7.246780 4.627441 3.563661 4.921735 0.000000 4.384651 2.071636 3.968586 10.462339 10.081107 9.063768 10.255887 6.894287 6.050799 5.582450 7.537759 6.705107 4.287160 5.408457 3.324129 4.084882 7.978302 7.672262 7.144683 8.845901 8.384298 9.167407 9.474346 7.714885 4.404450 1.101068 4.059439 11.062987 8.140115 8.016558 6.131447 7.553162 7.855041 6.679219 9.652978 8.861570 5.002438 3.509397 5.149833 1.808372 0.000000 4.533401 2.135839 2.556511 10.228955 8.703909 8.826476 8.903516 6.664081 4.978173 4.899304 6.366757 6.210267 3.903031 4.108579 2.701510 2.879515 6.676897 7.330106 6.631363 8.576538 7.982436 8.867997 8.119310 7.444191 4.987005 1.105301 3.163106 10.811064 7.140506 6.745527 4.657956 6.097224 6.695410 6.055412 9.455452 8.451277 5.787408 4.325177 5.574455 1.813836 1.811584 0.000000 5.682201 3.720155 2.131001 10.693362 9.022573 7.492289 8.143313 5.336523 4.653500 5.113020 5.759681 6.528689 4.616218 3.506610 3.494966 2.752412 6.785747 7.077978 7.606611 8.491365 8.941504 9.331707 7.931257 6.441242 5.678679 4.539931 1.106570 11.694056 6.429185 5.521310 3.579814 6.451117 7.333376 7.525492 9.055286 9.769391 6.767268 5.222815 5.431490 5.428012 5.010009 4.179229 0.000000 6.413281 3.869248 2.066895 11.836676 9.657396 9.078519 9.119318 6.854214 5.647441 6.099211 6.816925 7.585874 5.417692 4.335634 4.051825 3.332763 7.549704 8.358620 8.464366 9.765440 9.857435 10.444591 8.745971 7.919208 6.475756 4.103140 1.100820 12.703806 7.635187 6.651198 4.324141 6.983846 8.035585 8.167259 10.438281 10.562603 7.510043 5.803756 6.499849 5.090142 4.396406 3.451381 1.807460 0.000000 4.905319 2.369301 2.140401 10.634008 9.582528 7.874846 9.051878 5.572117 5.024609 5.074656 6.402299 6.474892 4.128092 3.996010 2.824859 2.723373 7.288628 7.156065 7.421736 8.543267 8.767147 9.266551 8.625069 6.680226 4.757606 3.062733 1.104191 11.546957 7.046590 6.457791 4.423830 6.919654 7.597004 7.236470 9.182053 9.521998 5.772758 4.036654 4.800994 4.082035 3.311495 2.903303 1.810524 1.813972 0.000000 8.795354 9.717014 8.562846 7.698069 0.996116 8.561125 2.388848 8.520701 5.790388 6.624876 4.509365 6.490085 7.888846 6.469305 8.384744 7.751279 3.273910 7.149232 6.073589 7.377414 6.357679 7.013179 1.969746 8.013181 10.130562 9.951045 9.849942 7.770622 4.674934 4.647071 6.217871 3.591717 3.499487 5.873014 8.092155 6.373023 10.708051 10.676783 10.113617 9.561933 11.050131 9.647415 9.771075 10.443811 10.434540 0.000000 5.538401 7.204821 7.833883 5.834266 8.740230 0.994976 7.323062 2.359165 5.407015 4.910499 5.537233 4.477817 5.433678 6.272966 6.336273 6.687477 6.903900 3.258306 5.678101 3.703874 5.962378 5.114190 7.533860 1.962158 5.432832 8.574602 7.888433 7.282933 4.786413 5.749612 6.885423 7.689110 7.005868 6.616865 3.285571 7.038861 5.799894 6.258214 4.481744 8.677939 9.209889 9.021147 7.284902 8.949065 7.753147 9.251286 0.000000 7.302014 9.855267 10.680682 2.134142 6.482485 6.677264 7.057567 7.600133 7.218200 6.604823 6.728542 5.217595 7.540046 8.585108 8.853143 9.319154 6.415764 5.138757 4.227982 4.089814 2.878993 2.775572 6.550064 6.501689 8.356882 10.343325 11.680581 1.107461 5.999850 7.647350 9.221548 7.304928 5.546256 4.753135 4.525687 2.394204 8.200484 9.332828 8.447030 9.617761 11.193970 10.773625 11.682697 12.646670 11.620685 6.855123 7.668725 0.000000 6.693565 9.407524 10.706583 2.134074 7.729125 6.749335 8.318255 7.495918 7.537162 6.621493 7.404316 5.219422 7.256650 8.854200 8.614064 9.336573 7.249629 5.134019 4.231652 4.088354 2.879045 2.776276 7.706051 6.477291 7.600642 9.867804 11.609116 1.107458 6.729375 8.412906 9.650533 8.048425 6.303180 4.751956 4.523372 2.387479 7.231224 8.579166 7.812262 9.088834 10.592641 10.457150 11.696933 12.595230 11.380953 8.251860 7.709453 1.810570 0.000000 7.970437 10.718962 11.836356 2.047980 8.192712 6.830881 8.517532 8.077866 8.414190 7.627220 8.032992 6.145347 8.432625 9.803581 9.820514 10.437918 7.953562 5.725486 5.367076 4.426131 3.963254 3.326359 8.133005 6.914846 8.786189 11.318348 12.697988 1.099588 7.190531 8.925917 10.516989 8.883835 7.131571 6.053030 4.494437 3.689781 8.452746 9.828487 8.807148 10.617153 12.077594 11.872881 12.652084 13.715650 12.530195 8.537251 7.773700 1.804339 1.804478 0.000000 C20H22O8 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 0 0 368.2091999999997 AuxInfo=1/0/N:28,27,26,25,11,21,19,17,14,20,9,22,12,18,16,23,10,15,13,24,5,7,6,8,4,3,2,1/CRV:6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.1,24.1/rA:50OOOOOOO1O1C3C3CC3C3C3C3C3CC3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s9;s10;s1s10;s9;s2s13;s3s14s15;s11;s12;s12;s18;s19;s4s20s21;s5s7s17;s6s8s18;s1;s2;s3;s4;s11;s11;s14;s17;s17;s19;s20;s21;s25;s25;s25;s26;s26;s26;s27;s27;s27;s5;s6;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1987957 0.1255162 0.0958948 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= 22578 NPrTT= 116094 LenC2= 18749 LenP2D= 56997. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 324 RedAO= T EigKep= 2.25D-04 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 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= 308 309 309 309 310 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1374.90606368281 -1374.83356276285 0.072500919954 -1375.18807157169 -0.354508808835 -1374.94032543949 0.247746132194 -1375.33191807957 -0.391592640080 -1375.37523910728 -0.043321027704 -1375.37824384856 -0.003004741286 -1375.37885578117 -0.000611932603 -1375.37896127283 -0.000105491662 -1375.37897028113 -0.000009008301 -1375.37941336909 -0.000443087962 -1375.37941774747 -0.000004378380 -1375.37941295213 0.000004795341 -1375.37942020785 -0.000007255718 -1375.37942037265 -0.000000164803 -1375.37942038138 -0.000000008733 -1375.37942038269 -0.000000001307 -1375.37942038278 -0.000000000087 -1375.37942038275 0.000000000029 -1375.37942038 19 1.369010464552e+03 -8.600984908655e+03 3.165332791105e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 338002 IEndB= 338002 NGot= 402653184 MDV= 402437123 LenX= 402437123 LenY= 402331706 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 50. Will process 51 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 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= 402652356 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 710000000 NMat= 153 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 153 NMatS0= 153 NMatT0= 0 NMatD0= 153 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 2.28D-14 1.00D-09 XBig12= 5.80D+02 8.50D+00. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 2.28D-14 1.00D-09 XBig12= 2.51D+02 3.50D+00. 150 vectors produced by pass 2 Test12= 2.28D-14 1.00D-09 XBig12= 1.09D+00 7.42D-02. 150 vectors produced by pass 3 Test12= 2.28D-14 1.00D-09 XBig12= 8.31D-04 1.92D-03. 112 vectors produced by pass 4 Test12= 2.28D-14 1.00D-09 XBig12= 1.08D-07 2.11D-05. 16 vectors produced by pass 5 Test12= 2.28D-14 1.00D-09 XBig12= 9.07D-12 2.69D-07. 3 vectors produced by pass 6 Test12= 2.28D-14 1.00D-09 XBig12= 4.65D-15 3.31D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 731 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 254.55 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 330.295 7.610 224.992 12.500 0.931 208.375 562.289 30.739 385.028 16.990 -4.288 411.665 (Enter /mnt/data/applications/G09/g09/l716.exe) PT12165.100S 2018-04-25T18:25:46.000+02:00 -18.80967 -18.80725 -18.80018 -18.77918 -18.77597 -18.76968 -18.76761 -18.76440 -10.03793 -10.03769 -9.97443 -9.95749 -9.95617 -9.95531 -9.95188 -9.93833 -9.93434 -9.93403 -9.92743 -9.92317 -9.92044 -9.91740 -9.91638 -9.91438 -9.91402 -9.91116 -9.90072 -9.89583 -1.01551 -1.01359 -0.97643 -0.96262 -0.94539 -0.93569 -0.93435 -0.93170 -0.79771 -0.77438 -0.72681 -0.71257 -0.70574 -0.67861 -0.67683 -0.64431 -0.63726 -0.61855 -0.61040 -0.60200 -0.59375 -0.56183 -0.54254 -0.53894 -0.51961 -0.50816 -0.49059 -0.46710 -0.45888 -0.45308 -0.44969 -0.44016 -0.43231 -0.42938 -0.42326 -0.41991 -0.41323 -0.41062 -0.41007 -0.40606 -0.39794 -0.39581 -0.38752 -0.38597 -0.38167 -0.37775 -0.37567 -0.37224 -0.36770 -0.35745 -0.35082 -0.34459 -0.34104 -0.34061 -0.33373 -0.32573 -0.32370 -0.31231 -0.30456 -0.29739 -0.28990 -0.28823 -0.28311 -0.27601 -0.27350 -0.26945 -0.24694 -0.24100 -0.23434 -0.23195 -0.22743 -0.21384 -0.20148 -0.19429 -0.18563 -0.08833 -0.05190 -0.04082 -0.03214 -0.02700 0.00159 0.02785 0.03613 0.03944 0.04274 0.05860 0.06648 0.08202 0.08560 0.08746 0.09763 0.10637 0.10834 0.11678 0.12015 0.12485 0.13078 0.13525 0.13793 0.14126 0.14887 0.15140 0.15464 0.16042 0.16220 0.16530 0.16724 0.17037 0.17766 0.17950 0.18307 0.18508 0.18653 0.19113 0.19711 0.19899 0.20437 0.21421 0.21609 0.21869 0.22268 0.22524 0.22719 0.22974 0.24347 0.24524 0.25470 0.26245 0.26528 0.26752 0.27691 0.27899 0.28076 0.28761 0.29119 0.29589 0.30224 0.30748 0.31214 0.31639 0.31853 0.32158 0.32905 0.33215 0.33934 0.34440 0.35125 0.35926 0.36488 0.36575 0.37044 0.37425 0.38845 0.38957 0.39847 0.40092 0.40510 0.41133 0.42054 0.42412 0.42858 0.43392 0.43647 0.44211 0.45044 0.45810 0.46359 0.46708 0.47402 0.48381 0.49078 0.49939 0.50475 0.51659 0.52820 0.53423 0.54910 0.56115 0.56349 0.56900 0.57437 0.59005 0.59852 0.60473 0.61384 0.61912 0.62566 0.63314 0.63973 0.64824 0.66109 0.66826 0.67498 0.69511 0.71049 0.72319 0.73436 0.73890 0.75394 0.75775 0.76932 0.77380 0.79078 0.79806 0.80715 0.81968 0.82353 0.83729 0.84712 0.84829 0.86055 0.86453 0.87977 0.89009 0.89687 0.89956 0.92584 0.92721 0.93694 0.94363 0.94748 0.95256 0.96474 0.97471 0.98183 1.00565 1.01427 1.02865 1.03851 1.03886 1.05379 1.05828 1.06444 1.07812 1.07941 1.08777 1.10632 1.11039 1.11522 1.13688 1.13804 1.14756 1.15223 1.16306 1.17275 1.17936 1.18299 1.19335 1.21210 1.21917 1.23047 1.25285 1.27196 1.29240 1.30502 1.32073 1.37388 1.38735 1.45684 1.50111 1.56545 1.62081 1.67876 1.74504 1.76130 1.76914 1.79678 1.81591 22.27236 22.39783 22.43843 22.49908 22.50825 22.52439 22.53855 22.54959 22.57363 22.58866 22.61149 22.62516 22.64360 22.67650 22.70304 22.71010 22.71241 22.73445 22.79221 22.83526 41.45182 41.46401 41.52305 41.55230 41.55601 41.56649 41.57296 41.59481 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 49 50 O O O O O O O O C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.285424 -0.307278 -0.303758 -0.262975 -0.418066 -0.437262 -0.230341 -0.245123 0.504434 -0.032900 -0.608274 0.287636 0.164847 -0.639733 0.022110 0.263245 -0.503295 0.128238 -0.375162 -0.475061 -0.385034 0.343654 0.182001 0.066387 -0.533287 -0.525967 -0.527333 -0.536816 0.240449 0.244759 0.264353 0.271604 0.272496 0.249370 0.298723 0.247225 0.221287 0.255593 0.244571 0.229342 0.225407 0.249999 0.223363 0.225444 0.255339 0.374935 0.382758 0.222340 0.222545 0.248635 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O O O O O O O O C C C C C C C C C C C C C C C C C C C C -0.285424 -0.307278 -0.303758 -0.262975 -0.043130 -0.054504 -0.230341 -0.245123 0.504434 -0.032900 -0.123066 0.287636 0.164847 -0.375380 0.022110 0.263245 0.040804 0.128238 -0.125792 -0.176338 -0.137809 0.343654 0.182001 0.066387 0.188164 0.178782 0.176812 0.156705 0.00000 -3.29209988e-01 -3.85603318e-01 -1.08494474e+00 3.30295189e+02 7.61020513e+00 2.24991824e+02 1.25004949e+01 9.30549154e-01 2.08374672e+02 -6.4284 -1.6043 -0.0002 0.0002 0.0005 3.5647 16.3330 21.0443 23.3433 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.2207 21.0238 23.2957 27.5122 37.7956 40.2836 52.4024 61.1271 79.1442 83.5510 87.2317 94.2935 106.1852 116.9239 125.2919 142.4817 151.1231 164.9728 171.8845 174.7493 178.4483 195.8902 207.6775 218.5606 238.9841 248.1088 261.2407 285.4487 291.7840 308.8390 346.5473 362.6399 382.3183 391.7507 412.6667 427.8277 430.9446 478.2361 500.7845 507.4456 511.9282 536.9726 544.3230 561.6127 591.7654 600.5565 606.7862 618.7364 638.8590 640.4840 673.2949 699.4751 708.6522 713.2348 760.7061 779.9017 796.4499 797.6279 829.4101 861.6771 863.1862 875.3084 887.0349 915.7020 917.7491 950.4879 955.5537 993.5177 998.9484 1005.3837 1011.1839 1028.6448 1053.9536 1075.3540 1097.5172 1110.9035 1112.2102 1112.9240 1114.0416 1122.8790 1140.0149 1151.1651 1153.6065 1155.9410 1159.3095 1171.0221 1198.0825 1218.2010 1238.5836 1245.5348 1266.5146 1271.4070 1298.5418 1305.4814 1318.3859 1350.5121 1363.5224 1365.0064 1381.4129 1410.1101 1417.9923 1431.5484 1436.4586 1439.5985 1439.8313 1453.9958 1457.6616 1459.7176 1461.9118 1467.7199 1471.9905 1475.5268 1476.3489 1484.9926 1488.1388 1498.8696 1559.2463 1564.3372 1599.6855 1615.0573 1642.4351 1667.5296 2960.2729 2972.3022 2973.8891 2986.6895 2996.1127 3014.9640 3048.5477 3051.6498 3071.1977 3073.4192 3077.0796 3093.3157 3116.6280 3120.7729 3122.6637 3128.0894 3137.0256 3146.2607 3165.5566 3190.0038 3508.6208 3526.9708 6.8550 12.9722 5.5439 4.7123 6.7745 4.4385 6.2348 3.9498 3.7515 2.3482 3.2564 2.9977 2.7534 4.3747 3.4344 3.8003 3.0230 1.4504 1.0792 1.5856 2.5069 3.2512 4.0715 4.2172 1.3336 4.3972 4.7453 4.8953 3.2324 5.6768 7.6498 5.6567 5.2404 5.4587 5.3333 5.0592 3.6421 6.3488 2.6090 3.1368 3.8204 3.8675 5.6593 4.0182 4.4473 1.6098 2.6738 4.9482 2.6945 1.6889 5.2013 6.0919 6.6002 5.7186 5.5800 1.5258 5.7312 3.2671 1.6724 6.6510 3.3129 4.1049 2.5897 4.0739 1.6617 4.6586 1.6059 5.5099 3.1664 3.2272 4.3481 3.9597 4.0481 2.4598 3.4264 1.2419 1.2598 1.2386 1.2404 1.8988 1.4370 1.3513 1.2656 1.4127 1.4248 1.3298 1.7255 2.4634 1.4344 3.1018 1.4253 1.4465 1.5905 2.5196 4.7151 6.9614 1.8162 6.8602 2.6649 3.4094 1.3431 1.3288 1.2295 1.3269 1.1153 1.9379 1.0591 1.0684 1.2762 1.0500 1.0672 1.0544 1.0924 1.0536 1.0633 3.4570 8.2581 7.9220 7.9242 7.1167 8.3749 8.2072 1.0331 1.0298 1.0308 1.0291 1.0630 1.0608 1.1041 1.0957 1.1049 1.1036 1.1022 1.1043 1.1028 1.1033 1.1045 1.0992 1.0889 1.0917 1.0948 1.0920 1.0639 1.0641 0.0011 0.0034 0.0018 0.0021 0.0057 0.0042 0.0101 0.0087 0.0138 0.0097 0.0146 0.0157 0.0183 0.0352 0.0318 0.0455 0.0407 0.0233 0.0188 0.0285 0.0470 0.0735 0.1035 0.1187 0.0449 0.1595 0.1908 0.2350 0.1621 0.3190 0.5413 0.4383 0.4513 0.4936 0.5351 0.5456 0.3985 0.8555 0.3855 0.4759 0.5899 0.6570 0.9879 0.7467 0.9176 0.3421 0.5800 1.1161 0.6479 0.4082 1.3892 1.7561 1.9529 1.7140 1.9025 0.5468 2.1420 1.2247 0.6778 2.9095 1.4543 1.8530 1.2005 2.0126 0.8246 2.4797 0.8639 3.2044 1.8616 1.9219 2.6194 2.4685 2.6494 1.6759 2.4317 0.9030 0.9181 0.9039 0.9070 1.4106 1.1004 1.0551 0.9923 1.1122 1.1282 1.0744 1.4593 2.1539 1.2965 2.8351 1.3471 1.3777 1.5802 2.5300 4.8286 7.4807 1.9895 7.5311 2.9962 3.9942 1.5911 1.6044 1.4948 1.6202 1.3623 2.4138 1.3259 1.3413 1.6070 1.3327 1.3624 1.3526 1.4028 1.3689 1.3873 4.5758 11.8293 11.4221 11.9475 10.9372 13.3108 13.4460 5.3340 5.3605 5.3712 5.4086 5.6221 5.6812 6.0455 6.0120 6.1405 6.1419 6.1486 6.2255 6.3114 6.3309 6.3454 6.3368 6.3134 6.3669 6.4637 6.5473 7.7164 7.7989 0.0479 1.0176 0.3134 0.3344 0.4549 2.4555 0.2308 4.7612 0.3176 1.9080 3.2967 4.6925 9.2572 0.6742 2.3008 0.5424 4.2012 2.0429 0.0858 0.1668 0.3067 1.5346 4.1082 6.5302 0.8184 10.7504 11.3069 3.2595 1.6133 3.0532 2.5565 3.9020 2.7470 2.5373 16.7352 4.6355 5.4388 7.9324 20.3591 37.1052 7.9895 30.4902 25.9418 8.5220 6.1278 95.8942 47.3337 15.9875 30.6351 87.8564 5.8933 3.9888 7.4628 9.6699 9.5220 15.4792 6.8982 3.8057 32.7351 4.7381 14.6103 11.2588 4.6232 66.9494 22.0157 83.8745 12.0807 231.0313 57.4156 32.1488 49.6317 230.5529 117.6244 104.8374 119.9620 3.8423 0.2230 9.1231 10.2180 36.4646 22.7636 1.6574 3.0241 2.9217 16.2584 14.7887 42.9667 179.4925 5.0710 55.1837 23.9440 45.0002 55.4530 76.8549 53.4617 3.6236 74.1492 5.5535 74.4937 21.4994 8.4977 38.6004 19.2796 8.4887 38.2174 118.3189 7.2005 9.4735 31.6040 14.0669 39.1518 6.3197 12.4265 27.8697 13.0265 28.4635 82.8847 37.2280 45.2501 136.7765 172.8102 207.5087 66.7638 78.9792 66.4029 64.5545 8.6478 12.5601 44.7256 1.3237 26.1356 23.3358 19.6885 21.2216 27.7522 28.8021 15.3654 27.3486 8.8193 4.3893 11.0760 2.8297 17.4421 42.6714 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.02 0.02 -0.11 0.02 -0.01 -0.05 0.05 -0.04 0.04 0.01 0.08 -0.01 -0.18 -0.21 0.07 -0.05 0.34 0.08 -0.06 -0.12 0.06 -0.03 0.06 0.03 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