Gaussian 09 GINC-KIMIK2070 CBGUSER 000294483 EM64L-G09RevD.01 17-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 312.2781999999998 0 1 AuxInfo=1/0/N:25,26,23,24,21,22,15,16,17,19,18,20,13,14,11,12,9,10,7,8,5,6,3,4,1,2/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3/rA:44C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s2;;;s3s7;s4s8;s3;s4;s5s11;s6s12;s1;s2;s7;s8s17;s7;s8s19;s5;s6;s15;s16;s21s23;s22s24;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14598.inp" -scrdir="/scratch/" chk=000294483.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 000294483 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 12 12 12 12 12 12 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 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 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 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 1 1 2 2 2 3 3 4 4 5 5 6 6 7 7 7 8 8 8 9 10 11 11 12 12 13 14 15 15 16 16 17 17 18 19 19 20 21 21 22 22 23 23 24 24 25 26 3 5 15 4 6 16 9 11 10 12 13 21 14 22 9 17 19 10 18 20 27 28 13 29 14 30 31 32 23 33 24 34 18 35 36 20 37 38 25 39 26 40 25 41 26 42 43 44 1.4857 1.4356 1.3825 1.4857 1.4356 1.3825 1.3401 1.491 1.3401 1.491 1.4775 1.3832 1.4775 1.3832 1.4705 1.4052 1.4049 1.4705 1.405 1.4051 1.0947 1.0947 1.3531 1.0766 1.3531 1.0766 1.0754 1.0754 1.4104 1.0868 1.4104 1.0868 1.3948 1.0892 1.0899 1.3949 1.0899 1.0892 1.4098 1.0867 1.4098 1.0867 1.3929 1.0888 1.3929 1.0888 1.0891 1.0891 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 5 4 4 6 1 1 9 2 2 10 1 1 13 2 2 14 9 9 17 10 10 18 3 3 7 4 4 8 3 3 13 4 4 14 5 5 11 6 6 12 1 1 23 2 2 24 7 7 18 8 8 17 7 7 20 8 8 19 5 5 25 6 6 26 15 15 25 16 16 26 21 21 23 22 22 24 1 1 1 2 2 2 3 3 3 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 12 13 13 13 14 14 14 15 15 15 16 16 16 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 26 26 26 5 15 15 6 16 16 9 11 11 10 12 12 13 21 21 14 22 22 17 19 19 18 20 20 7 27 27 8 28 28 13 29 29 14 30 30 11 31 31 12 32 32 23 33 33 24 34 34 18 35 35 17 36 36 20 37 37 19 38 38 25 39 39 26 40 40 25 41 41 26 42 42 23 43 43 24 44 44 107.529 131.8478 120.6228 107.5287 131.8479 120.623 126.7539 105.1352 128.1082 126.7533 105.1353 128.1087 107.825 120.791 131.3839 107.8249 120.7908 131.3842 119.5798 120.8748 119.533 120.8687 119.5873 119.5317 124.7901 120.5879 114.6215 124.7935 120.5844 114.6215 110.3038 121.6273 128.0645 110.304 121.6268 128.0647 109.206 122.6173 128.1763 109.2062 122.6171 128.1765 118.2783 121.4947 120.227 118.2783 121.4949 120.2269 120.2138 119.9052 119.8789 120.2495 119.7168 120.0313 120.2491 119.7238 120.0248 120.2147 119.9125 119.8707 118.1856 121.3764 120.438 118.1856 121.3767 120.4377 121.057 119.0786 119.8643 121.057 119.0785 119.8645 121.0652 119.0907 119.8441 121.0652 119.0903 119.8444 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 15 15 3 3 15 15 3 3 5 5 6 6 16 16 4 4 16 16 4 4 6 6 1 1 11 11 1 1 9 9 2 2 12 12 2 2 10 10 1 1 21 21 1 1 13 13 2 2 22 22 2 2 14 14 17 17 19 19 9 9 19 19 9 9 17 17 18 18 20 20 10 10 20 20 10 10 18 18 3 3 29 29 4 4 30 30 1 1 33 33 2 2 34 34 7 7 35 35 7 7 37 37 5 5 39 39 6 6 40 40 15 15 41 41 16 16 42 42 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 3 3 3 3 5 5 5 5 15 15 15 15 4 4 4 4 6 6 6 6 16 16 16 16 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 13 13 13 13 21 21 21 21 14 14 14 14 22 22 22 22 9 9 9 9 17 17 17 17 19 19 19 19 10 10 10 10 18 18 18 18 20 20 20 20 13 13 13 13 14 14 14 14 23 23 23 23 24 24 24 24 18 18 18 18 20 20 20 20 25 25 25 25 26 26 26 26 25 25 25 25 26 26 26 26 9 11 9 11 13 21 13 21 23 33 23 33 10 12 10 12 14 22 14 22 24 34 24 34 7 27 7 27 13 29 13 29 8 28 8 28 14 30 14 30 11 31 11 31 25 39 25 39 12 32 12 32 26 40 26 40 3 27 3 27 18 35 18 35 20 37 20 37 4 28 4 28 17 36 17 36 19 38 19 38 5 31 5 31 6 32 6 32 25 41 25 41 26 42 26 42 8 36 8 36 8 38 8 38 23 43 23 43 24 44 24 44 21 43 21 43 22 44 22 44 -179.738 -0.2971 0.4978 179.9387 0.2915 -179.809 -179.9125 -0.0131 179.7663 -0.2212 0.0275 -179.9599 -179.7378 -0.2921 0.4981 179.9439 0.293 -179.8097 -179.9113 -0.0139 179.7674 -0.2211 0.0288 -179.9597 -179.0901 1.1955 1.5958 -178.1185 0.1975 -179.0951 179.6282 0.3355 -179.0813 1.2015 1.5987 -178.1185 0.1871 -179.0962 179.6227 0.3394 -0.1722 179.6366 179.943 -0.2483 -0.003 -179.9975 179.8693 -0.1251 -0.1803 179.637 179.9372 -0.2454 -0.0034 -179.9963 179.8663 -0.1265 -125.8009 53.9286 55.4831 -124.7874 -179.5401 0.9841 -0.8068 179.7175 178.8807 -0.5615 0.1642 -179.278 55.4781 -124.7897 -125.8046 53.9276 178.8826 -0.5593 0.1646 -179.2773 -179.5418 0.9813 -0.8072 179.7159 -0.0212 -179.8163 179.2138 -0.5813 -0.0097 -179.814 179.2152 -0.5891 -0.0268 179.9792 179.9608 -0.0331 -0.0273 179.9767 179.9613 -0.0347 0.6424 -179.9175 -179.8818 -0.4417 0.6428 -179.88 -179.9167 -0.4395 0.0039 -179.9963 179.9985 -0.0018 0.0051 -179.9937 179.998 -0.0008 0.0111 -179.9886 -179.9949 0.0054 0.0104 -179.9908 -179.9936 0.0052 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 256 264 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 18528 NPrTT= 95866 LenC2= 13864 LenP2D= 43368. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 4.25D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 256 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00351 0.01090 0.01150 0.01194 0.01373 0.01474 0.01676 0.01683 0.01729 0.01772 0.01779 0.01784 0.01813 0.01838 0.01859 0.01949 0.02026 0.02028 0.02033 0.02059 0.02069 0.02070 0.02072 0.02074 0.02080 0.02080 0.02098 0.02108 0.02110 0.02121 0.02130 0.02137 0.02142 0.02175 0.02180 0.02192 0.02198 0.02210 0.02368 0.02896 0.03811 0.11800 0.15903 0.15958 0.15975 0.15986 0.15996 0.15997 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16008 0.16016 0.16028 0.16364 0.21923 0.21998 0.22000 0.22294 0.22525 0.22541 0.22842 0.22930 0.22973 0.23374 0.24147 0.24468 0.24524 0.24618 0.24829 0.24975 0.25056 0.25337 0.28879 0.31846 0.32562 0.32661 0.33046 0.33803 0.34279 0.34343 0.34447 0.34844 0.34863 0.34909 0.34921 0.34928 0.34953 0.34956 0.35036 0.35186 0.35195 0.35200 0.35433 0.35714 0.36383 0.36432 0.36559 0.36763 0.36889 0.37554 0.38925 0.41359 0.41370 0.41386 0.41497 0.41828 0.43136 0.44598 0.45160 0.45178 0.45536 0.45709 0.46503 0.47166 0.47214 0.48236 0.49645 0.51647 0.51964 0.57246 0.59864 RFO step: Lambda=-5.36457691D-08. 1 2 3 0.00182503 0.00000140 0.00000000 0.00000072 0.00000003 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 R48 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 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 2.81741 2.71275 2.65778 2.81742 2.71275 2.65778 2.61465 2.79314 2.61466 2.79315 2.78309 2.66203 2.78308 2.66203 2.76292 2.70431 2.70224 2.76293 2.70226 2.70431 2.08043 2.08043 2.61444 2.05888 2.61444 2.05887 2.06497 2.06497 2.68324 2.07215 2.68325 2.07215 2.64835 2.07320 2.06505 2.64835 2.06507 2.07320 2.68140 2.07084 2.68140 2.07084 2.67671 2.07051 2.67671 2.07051 2.07083 2.07083 1.88184 2.30159 2.09965 1.88186 2.30159 2.09965 2.16201 1.84453 2.27631 2.16196 1.84451 2.27638 1.87849 2.10783 2.29685 1.87848 2.10783 2.29685 2.06271 2.17685 2.04261 2.17692 2.06265 2.04260 2.27747 2.01875 1.98683 2.27759 2.01869 1.98678 1.91174 2.18364 2.18589 1.91175 2.18366 2.18586 1.90805 2.17574 2.19921 1.90805 2.17574 2.19921 2.07499 2.11940 2.08879 2.07499 2.11940 2.08879 2.12972 2.07170 2.08176 2.10984 2.09099 2.08098 2.10983 2.09098 2.08100 2.12973 2.07169 2.08176 2.07065 2.11148 2.10105 2.07065 2.11148 2.10105 2.10714 2.08859 2.08746 2.10714 2.08859 2.08746 2.10609 2.09098 2.08611 2.10609 2.09098 2.08612 -3.12728 -0.01100 0.02958 -3.13732 0.01533 -3.13197 -3.13944 -0.00355 3.13149 -0.00975 0.00674 -3.13450 -3.12740 -0.01114 0.02949 -3.13744 0.01538 -3.13193 -3.13940 -0.00353 3.13145 -0.00978 0.00672 -3.13451 -3.07023 0.08969 0.10338 -3.01989 0.00224 -3.07563 3.11623 0.03836 -3.07022 0.08972 0.10342 -3.01982 0.00242 -3.07551 3.11638 0.03844 -0.01425 3.10778 3.13389 -0.02726 -0.00106 3.13919 3.13326 -0.00967 -0.01419 3.10774 3.13397 -0.02727 -0.00107 3.13919 3.13323 -0.00969 -2.84217 0.28137 0.34936 -2.81029 3.13326 -0.00541 -0.05441 3.09011 3.12875 0.04389 0.03657 -3.04828 0.34944 -2.81023 -2.84213 0.28138 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-0.00001 -0.00001 0.00004 -0.00001 -0.00003 0.00001 0.00001 -0.00002 -0.00020 -0.00004 0.00024 -0.00010 0.00000 0.00011 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00006 0.00012 -0.00005 -0.00001 0.00004 -0.00002 0.00024 -0.00017 -0.00007 0.00001 -0.00005 0.00004 0.00001 0.00031 -0.00031 -0.00001 0.00026 -0.00025 0.00001 0.00023 -0.00023 0.00001 0.00023 -0.00023 0.00001 -0.00009 0.00007 0.00001 -0.00008 0.00007 0.00004 -0.00002 -0.00003 0.00000 -0.00003 0.00004 0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00000 -0.00013 0.00012 0.00000 -0.00013 0.00012 0.00001 0.00010 -0.00011 0.00001 0.00010 -0.00011 -0.00001 0.00012 -0.00012 0.00000 0.00012 -0.00012 -0.00028 -0.00025 -0.00030 -0.00027 0.00013 0.00002 0.00015 0.00004 -0.00002 0.00007 -0.00004 0.00005 -0.00017 0.00009 -0.00030 -0.00004 0.00001 -0.00006 0.00012 0.00005 0.00011 0.00014 -0.00004 0.00000 -0.00008 0.00003 -0.00011 0.00000 0.00028 0.00019 0.00031 0.00022 -0.00008 -0.00009 -0.00041 -0.00042 -0.00017 -0.00015 0.00012 0.00013 0.00005 0.00004 0.00017 0.00016 -0.00002 -0.00005 -0.00016 -0.00018 -0.00011 0.00016 -0.00004 0.00024 -0.00005 -0.00008 -0.00013 -0.00016 -0.00067 -0.00079 -0.00099 -0.00111 -0.00015 -0.00015 0.00015 0.00015 0.00024 0.00025 -0.00008 -0.00007 -0.00169 -0.00168 -0.00124 -0.00123 0.00030 0.00018 -0.00015 -0.00026 -0.00020 -0.00027 0.00022 0.00014 -0.00021 -0.00021 -0.00009 -0.00009 0.00018 -0.00011 0.00018 -0.00011 0.00002 0.00000 -0.00006 -0.00009 0.00001 -0.00003 -0.00002 -0.00007 -0.00004 0.00008 -0.00004 0.00007 -0.00011 -0.00003 -0.00012 -0.00004 0.00001 0.00003 0.00003 0.00005 0.00003 0.00004 0.00005 0.00007 -0.00001 -0.00003 0.00002 0.00000 -0.00001 -0.00003 0.00004 0.00002 2.81746 2.71273 2.65780 2.81747 2.71273 2.65780 2.61470 2.79307 2.61467 2.79305 2.78300 2.66209 2.78301 2.66209 2.76282 2.70432 2.70228 2.76278 2.70226 2.70432 2.08042 2.08042 2.61453 2.05884 2.61453 2.05886 2.06492 2.06492 2.68315 2.07213 2.68315 2.07213 2.64832 2.07319 2.06503 2.64831 2.06500 2.07319 2.68129 2.07082 2.68129 2.07082 2.67676 2.07050 2.67676 2.07050 2.07081 2.07081 1.88188 2.30158 2.09962 1.88187 2.30160 2.09963 2.16182 1.84448 2.27655 2.16186 1.84451 2.27649 1.87847 2.10783 2.29686 1.87847 2.10783 2.29686 2.06265 2.17697 2.04257 2.17691 2.06269 2.04259 2.27771 2.01858 1.98676 2.27759 2.01864 1.98683 1.91176 2.18394 2.18558 1.91174 2.18392 2.18560 1.90805 2.17597 2.19898 1.90806 2.17597 2.19898 2.07500 2.11932 2.08887 2.07500 2.11932 2.08887 2.12976 2.07168 2.08174 2.10984 2.09096 2.08102 2.10985 2.09098 2.08099 2.12975 2.07168 2.08175 2.07065 2.11136 2.10117 2.07065 2.11136 2.10117 2.10715 2.08869 2.08734 2.10715 2.08869 2.08734 2.10608 2.09110 2.08600 2.10608 2.09110 2.08600 -3.12756 -0.01125 0.02929 -3.13759 0.01546 -3.13194 -3.13929 -0.00351 3.13147 -0.00968 0.00670 -3.13445 -3.12757 -0.01105 0.02919 -3.13747 0.01539 -3.13199 -3.13928 -0.00348 3.13155 -0.00964 0.00669 -3.13451 -3.07031 0.08972 0.10327 -3.01989 0.00252 -3.07544 3.11653 0.03857 -3.07030 0.08963 0.10302 -3.02024 0.00225 -3.07566 3.11649 0.03858 -0.01420 3.10782 3.13406 -0.02710 -0.00109 3.13914 3.13311 -0.00985 -0.01431 3.10791 3.13393 -0.02704 -0.00111 3.13911 3.13310 -0.00985 -2.84285 0.28058 0.34837 -2.81140 3.13311 -0.00556 -0.05426 3.09026 3.12899 0.04414 0.03650 -3.04835 0.34775 -2.81191 -2.84337 0.28015 3.12903 0.04407 0.03645 -3.04850 3.13308 -0.00565 -0.05421 3.09025 0.00702 -3.11469 3.08490 -0.03680 0.00725 -3.11464 3.08509 -0.03680 -0.00545 3.13704 3.13571 -0.00498 -0.00545 3.13702 3.13575 -0.00496 0.01771 3.10298 -3.12683 -0.04155 0.01766 -3.12682 3.10283 -0.04165 0.00237 -3.14071 -3.13787 0.00224 0.00238 -3.14069 -3.13786 0.00226 0.00090 -3.13921 -3.14159 0.00148 0.00091 -3.13921 -3.14156 0.00150 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000040 0.000009 0.008368 0.001825 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.338572e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 1 1 2 2 2 3 3 4 4 5 5 6 6 7 7 7 8 8 8 9 10 11 11 12 12 13 14 15 15 16 16 17 17 18 19 19 20 21 21 22 22 23 23 24 24 25 26 3 5 15 4 6 16 9 11 10 12 13 21 14 22 9 17 19 10 18 20 27 28 13 29 14 30 31 32 23 33 24 34 18 35 36 20 37 38 25 39 26 40 25 41 26 42 43 44 1.4909 1.4355 1.4064 1.4909 1.4355 1.4064 1.3836 1.4781 1.3836 1.4781 1.4727 1.4087 1.4727 1.4087 1.4621 1.4311 1.43 1.4621 1.43 1.4311 1.1009 1.1009 1.3835 1.0895 1.3835 1.0895 1.0927 1.0927 1.4199 1.0965 1.4199 1.0965 1.4014 1.0971 1.0928 1.4014 1.0928 1.0971 1.4189 1.0958 1.4189 1.0958 1.4165 1.0957 1.4165 1.0957 1.0958 1.0958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 5 4 4 6 1 1 9 2 2 10 1 1 13 2 2 14 9 9 17 10 10 18 3 3 7 4 4 8 3 3 13 4 4 14 5 5 11 6 6 12 1 1 23 2 2 24 7 7 18 8 8 17 7 7 20 8 8 19 5 5 25 6 6 26 15 15 25 16 16 26 21 21 23 22 22 24 1 1 1 2 2 2 3 3 3 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 12 13 13 13 14 14 14 15 15 15 16 16 16 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 26 26 26 5 15 15 6 16 16 9 11 11 10 12 12 13 21 21 14 22 22 17 19 19 18 20 20 7 27 27 8 28 28 13 29 29 14 30 30 11 31 31 12 32 32 23 33 33 24 34 34 18 35 35 17 36 36 20 37 37 19 38 38 25 39 39 26 40 40 25 41 41 26 42 42 23 43 43 24 44 44 107.8218 131.8717 120.3011 107.8224 131.8712 120.3009 123.8741 105.6835 130.423 123.8712 105.6825 130.427 107.6293 120.7699 131.5998 107.6292 120.77 131.5998 118.1844 124.7243 117.0332 124.7281 118.1813 117.0324 130.4897 115.666 113.8371 130.496 115.6625 113.8342 109.5349 125.1132 125.2421 109.5354 125.1146 125.2404 109.323 124.6609 126.0056 109.323 124.6609 126.0056 118.8881 121.4328 119.6791 118.8882 121.4327 119.6791 122.0239 118.6996 119.2763 120.8849 119.805 119.2313 120.8846 119.8043 119.2325 122.0244 118.6992 119.2762 118.6395 120.979 120.3814 118.6395 120.979 120.3814 120.7303 119.6672 119.6024 120.7303 119.6672 119.6025 120.67 119.8044 119.5255 120.6699 119.8044 119.5257 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 15 15 3 3 15 15 3 3 5 5 6 6 16 16 4 4 16 16 4 4 6 6 1 1 11 11 1 1 9 9 2 2 12 12 2 2 10 10 1 1 21 21 1 1 13 13 2 2 22 22 2 2 14 14 17 17 19 19 9 9 19 19 9 9 17 17 18 18 20 20 10 10 20 20 10 10 18 18 3 3 29 29 4 4 30 30 1 1 33 33 2 2 34 34 7 7 35 35 7 7 37 37 5 5 39 39 6 6 40 40 15 15 41 41 16 16 42 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 3 3 3 3 5 5 5 5 15 15 15 15 4 4 4 4 6 6 6 6 16 16 16 16 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 13 13 13 13 21 21 21 21 14 14 14 14 22 22 22 22 9 9 9 9 17 17 17 17 19 19 19 19 10 10 10 10 18 18 18 18 20 20 20 20 13 13 13 13 14 14 14 14 23 23 23 23 24 24 24 24 18 18 18 18 20 20 20 20 25 25 25 25 26 26 26 26 25 25 25 25 26 26 26 9 11 9 11 13 21 13 21 23 33 23 33 10 12 10 12 14 22 14 22 24 34 24 34 7 27 7 27 13 29 13 29 8 28 8 28 14 30 14 30 11 31 11 31 25 39 25 39 12 32 12 32 26 40 26 40 3 27 3 27 18 35 18 35 20 37 20 37 4 28 4 28 17 36 17 36 19 38 19 38 5 31 5 31 6 32 6 32 25 41 25 41 26 42 26 42 8 36 8 36 8 38 8 38 23 43 23 43 24 44 24 44 21 43 21 43 22 44 22 -179.1801 -0.6303 1.695 -179.7553 0.8782 -179.4485 -179.8765 -0.2032 179.4212 -0.5585 0.3861 -179.5936 -179.1867 -0.6384 1.6898 -179.762 0.8814 -179.4464 -179.8745 -0.2023 179.4187 -0.5604 0.3852 -179.5939 -175.9109 5.1387 5.9233 -173.027 0.1283 -176.2205 178.5466 2.1978 -175.9106 5.1406 5.9256 -173.0231 0.1387 -176.2139 178.5552 2.2026 -0.8166 178.0627 179.5588 -1.5619 -0.061 179.8621 179.5227 -0.5542 -0.8132 178.0606 179.5634 -1.5627 -0.0611 179.8623 179.5211 -0.5555 -162.8445 16.1211 20.0168 -161.0175 179.5226 -0.31 -3.1174 177.05 179.2642 2.5148 2.0956 -174.6538 20.0216 -161.0143 -162.8421 16.122 179.2631 2.5148 2.0969 -174.6514 179.5234 -0.308 -3.1187 177.0499 0.4141 -178.4464 176.7571 -2.1034 0.4055 -178.4495 176.7524 -2.1026 -0.3136 179.7397 179.6665 -0.2803 -0.3133 179.7401 179.6663 -0.2804 1.0165 177.7832 -179.1518 -2.3851 1.0179 -179.1516 177.7857 -2.3839 0.1352 -179.9508 -179.7884 0.1256 0.1348 -179.9507 -179.7892 0.1253 0.0522 -179.862 -180.001 0.0848 0.0526 -179.8621 -180.0007 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 312.2781999999998 AuxInfo=1/0/N:25,26,23,24,21,22,15,16,17,19,18,20,13,14,11,12,9,10,7,8,5,6,3,4,1,2/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3/rA:44C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s2;;;s3s7;s4s8;s3;s4;s5s11;s6s12;s1;s2;s7;s8s17;s7;s8s19;s5;s6;s15;s16;s21s23;s22s24;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.363742 0.000000 1.485713 8.887436 0.000000 8.887395 1.485720 7.414794 0.000000 1.435632 10.946641 2.356526 9.496420 0.000000 10.946589 1.435635 9.496441 2.356530 11.454746 0.000000 3.893991 6.638077 2.491323 5.173033 4.824464 7.380201 0.000000 6.638062 3.894028 5.173020 2.491372 7.380174 4.824527 2.809791 0.000000 2.527023 8.092612 1.340074 6.619609 3.655793 8.781039 1.470457 4.280120 0.000000 8.092613 2.527035 6.619615 1.340087 8.781044 3.655807 4.280119 1.470455 5.750406 0.000000 2.363735 8.709086 1.491014 7.284211 2.308492 9.232420 3.099621 5.275289 2.546592 6.609329 0.000000 8.708976 2.363736 7.284186 1.491006 9.232326 2.308494 5.275324 3.099711 6.609324 2.546602 7.064946 0.000000 2.354259 9.967929 2.335415 8.563278 1.477468 10.433559 4.410511 6.617248 3.628906 7.927799 1.353108 8.273286 0.000000 9.967801 2.354260 8.563249 2.335411 10.433448 1.477469 6.617284 4.410596 7.927791 3.628916 8.273286 1.353108 9.429151 0.000000 1.382537 11.280628 2.619063 9.800324 2.448369 11.895115 4.679437 7.488922 3.210262 8.959075 3.731238 9.656756 3.668764 10.927430 0.000000 11.280683 1.382532 9.800394 2.619066 11.895244 2.448370 7.488921 4.679440 8.959069 3.210265 9.656921 3.731234 10.927624 3.668761 12.168000 0.000000 4.897131 5.937014 3.585431 4.484936 5.880358 6.573114 1.405171 2.427794 2.485296 3.778587 4.197719 4.456416 5.489860 5.759231 5.538739 6.875813 0.000000 6.189936 4.570434 4.800545 3.146306 7.073434 5.262553 2.427489 1.405022 3.767841 2.501272 5.161048 3.284271 6.494632 4.588209 6.902671 5.504958 1.394834 0.000000 4.570484 6.190099 3.146313 4.800663 5.262589 7.073595 1.404917 2.427500 2.501259 3.767927 3.284262 5.161164 4.588191 6.494748 5.505045 6.902849 2.427862 2.799714 0.000000 5.937128 4.897245 4.485013 3.585500 6.573221 5.880475 2.427772 1.405085 3.778637 2.485315 4.456480 4.197801 5.759291 5.489938 6.875958 5.538862 2.800323 2.427862 1.394921 0.000000 2.451024 12.323685 3.674270 10.873815 1.383242 12.808284 6.163437 8.758503 4.914520 10.163419 3.662114 10.576505 2.607384 11.757259 2.847966 13.277500 7.189923 8.419323 6.618311 7.940855 0.000000 12.323643 2.451022 10.873849 3.674272 12.808315 1.383239 8.758525 6.163490 10.163410 4.914530 10.576637 3.662113 11.757418 2.607384 13.277365 2.847966 7.940726 6.618254 8.419499 7.190052 14.157135 0.000000 2.397524 12.637611 3.843179 11.155444 2.782006 13.219413 6.059122 8.863907 4.596269 10.332753 4.684829 10.962843 4.235944 12.212065 1.410377 13.539738 6.924684 8.289967 6.821397 8.204615 2.440129 14.599333 0.000000 12.637667 2.397520 11.155524 3.843184 13.219561 2.782006 8.863909 6.059132 10.332747 4.596275 10.963038 4.684827 12.212299 4.235943 13.539722 1.410379 8.204459 6.821303 8.290159 6.924820 14.599485 2.440129 14.907877 0.000000 2.784051 13.105140 4.244592 11.631560 2.396457 13.630103 6.676844 9.415588 5.281693 10.863908 4.657877 11.370170 3.831954 12.583162 2.440549 14.040138 7.630725 8.949057 7.288975 8.661908 1.409784 14.997942 1.392898 15.389030 0.000000 13.105150 2.784047 11.631622 4.244594 13.630204 2.396455 9.415599 6.676875 10.863899 5.281700 11.370347 4.657876 12.583376 3.831955 14.040058 2.440547 8.661758 7.288895 8.949246 7.630862 14.998029 1.409785 15.388951 1.392896 15.824584 0.000000 2.797229 8.631678 2.118255 7.179104 4.147784 9.350758 2.168354 4.830210 1.094662 6.273944 3.522979 7.215515 4.444165 8.528100 2.981070 9.453633 2.813689 4.144304 3.289778 4.478938 5.243842 10.724201 4.383998 10.829902 5.321715 11.393869 0.000000 8.631815 2.797186 7.179212 2.118250 9.350898 4.147751 4.830275 2.168373 6.274028 1.094686 7.215622 3.522982 8.528211 4.444149 9.453791 2.981003 4.478955 3.289838 4.144465 2.813766 10.724363 5.243795 10.830076 4.383931 11.394045 5.321653 6.736506 0.000000 3.390677 7.795666 2.250685 6.408130 3.360739 8.304128 2.896078 4.558430 2.885875 5.795522 1.076562 6.196648 2.187726 7.380444 4.729183 8.746496 3.908267 4.625263 2.786027 3.734348 4.686363 9.629433 5.746193 10.025904 5.728791 10.413924 3.967511 6.427226 0.000000 7.795502 3.390677 6.408065 2.250672 8.303955 3.360741 4.558472 2.896178 5.795514 2.885876 6.196571 1.076562 7.380359 2.187728 8.746291 4.729177 3.734329 2.786082 4.625335 3.908313 9.629215 4.686364 10.025657 5.746190 10.413675 5.728791 6.427145 3.967526 5.380081 0.000000 3.375959 10.363154 3.385462 9.014377 2.247705 10.762163 5.281287 7.239316 4.643810 8.460253 2.187709 8.670430 1.075373 9.751197 4.629482 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4.604994 5.163762 10.773119 4.257241 10.878408 5.224409 11.454066 0.000000 8.649587 2.704328 7.188488 2.108497 9.373058 4.074037 4.867907 2.156515 6.312967 1.100914 7.206212 3.523254 8.551333 4.418576 9.489468 2.848647 4.604967 3.469948 4.010368 2.614461 10.772681 5.163646 10.878305 4.257076 11.453792 5.224263 6.923178 0.000000 3.420037 8.808708 2.285667 7.563240 3.382337 9.867592 3.208430 5.135736 3.006521 6.353612 1.089513 8.121827 2.200156 9.457715 4.784452 9.241416 4.571781 5.360466 2.802747 3.958387 4.730213 11.173311 5.810986 10.627566 5.789191 11.508361 4.063419 6.451488 0.000000 8.809428 3.420027 7.563803 2.285681 9.868105 3.382319 5.136332 3.208752 6.354284 3.006619 8.122072 1.089508 9.457955 2.200134 9.242402 4.784444 3.959067 2.803360 5.360919 4.572099 11.173895 4.730192 10.628562 5.810973 11.509168 5.789173 6.452318 4.063480 7.693710 0.000000 3.396054 11.461978 3.396274 10.213776 2.278938 12.514301 5.502626 7.763514 4.712571 9.004701 2.210344 10.719633 1.092737 12.061423 4.674391 11.862969 6.866309 7.856406 5.364728 6.584168 3.033524 13.821710 5.073797 13.239397 4.415264 14.147518 5.492207 9.070349 2.654773 10.217570 0.000000 11.462688 3.396048 10.214293 3.396285 12.514790 2.278934 7.764013 5.502844 9.005316 4.712613 10.719810 2.210343 12.061600 1.092737 11.863990 4.674383 6.584753 5.365208 7.856733 6.866495 13.822293 3.033520 13.240459 5.073790 14.148369 4.415259 9.071150 5.492176 10.217487 2.654742 12.776474 0.000000 2.188370 10.971684 2.978543 9.512411 3.469086 11.666920 4.405194 7.190490 3.038087 8.636741 4.326219 9.470422 4.534831 10.789955 1.096535 11.802626 4.928115 6.320835 5.558657 6.816761 3.962205 13.064520 2.181832 13.191371 3.453697 13.766699 2.335385 9.208533 5.255092 8.659725 5.581334 11.235767 0.000000 10.971206 2.188369 9.511888 2.978535 11.666167 3.469083 7.190251 4.405056 8.636471 3.038004 9.469482 4.326208 10.788945 4.534824 11.802397 1.096536 6.816680 5.558649 6.320492 4.927780 13.063776 3.962204 13.191094 2.181833 13.766182 3.453698 9.208429 2.335199 8.658553 5.255089 11.234544 5.581326 11.492143 0.000000 4.966352 6.753024 4.023352 5.285086 6.250356 7.285189 2.181611 3.451053 2.668499 4.719168 5.122599 5.053538 6.294455 6.346565 5.134379 7.773116 1.097091 2.161347 3.434739 3.897803 7.423715 8.678536 6.511031 9.094338 7.523717 9.490524 2.341093 5.574560 5.227459 4.238031 7.283238 6.798271 4.456488 7.704726 0.000000 7.147241 4.390334 5.946567 2.976530 8.297044 4.840272 3.457037 2.189158 4.639515 2.817868 6.689395 2.679702 8.020769 3.966322 7.510194 5.516312 2.157306 1.092779 3.917528 3.437145 9.583091 6.222460 8.912960 6.760722 9.846646 7.057297 4.664244 3.853520 6.417591 2.067663 8.877747 4.544113 6.887049 5.640135 2.471914 0.000000 4.389992 7.147151 2.976220 5.946605 4.839810 8.297076 2.189149 3.457057 2.817773 4.639499 2.679119 6.689642 3.965766 8.020982 5.516056 7.509912 3.437148 3.917536 1.092785 2.157324 6.222002 9.583060 6.760422 8.912659 7.056908 9.846466 3.853459 4.664135 2.066917 6.418020 4.543516 8.878041 5.639983 6.886637 4.347545 5.007842 0.000000 6.752768 4.966131 5.284837 4.023270 7.284754 6.250210 3.451043 2.181607 4.719114 2.668431 5.052980 5.122643 6.345974 6.294447 7.772993 5.134005 3.897804 3.434736 2.161346 1.097091 8.678100 7.423508 9.094163 6.510639 9.490209 7.523404 5.574572 2.340945 4.237277 5.227644 6.797556 7.283272 7.704743 4.456020 4.994279 4.347544 2.471936 0.000000 3.471375 13.714824 4.548426 12.357990 2.185047 14.673127 7.122974 9.829597 5.871908 11.207735 4.246257 12.673262 2.954983 14.043452 3.961640 14.248668 8.330743 9.574466 7.455645 8.821947 1.095842 16.039366 3.456615 15.657943 2.187937 16.491862 6.174418 11.420349 5.154520 12.015405 2.956334 14.654333 5.057993 13.678672 8.395899 10.478245 6.802558 9.242261 0.000000 13.715178 3.471376 12.358183 4.548438 14.673219 2.185048 9.829869 7.123081 11.208086 5.871906 12.673061 4.246255 14.043219 2.954981 14.249346 3.961638 8.822345 7.455995 9.574564 8.330744 16.039531 1.095843 15.658644 3.456614 16.492316 2.187936 11.420900 6.174313 12.014942 5.154495 14.653887 2.956331 13.679579 5.057993 9.242789 6.803059 10.478282 8.395732 16.807189 0.000000 3.427238 13.455516 4.806986 11.995777 3.912306 14.161035 6.780208 9.630331 5.340908 11.086170 5.770475 11.951105 5.360025 13.266685 2.180990 14.258853 7.415056 8.812524 7.797028 9.130872 3.451481 15.561312 1.095669 15.656846 2.177177 16.258335 4.807131 11.606408 6.840888 11.116128 6.165354 13.681548 2.505170 13.903740 6.938115 9.384589 7.665823 9.933941 4.355051 16.170315 0.000000 13.455102 3.427238 11.995311 4.806985 14.160311 3.912303 9.630157 6.780114 11.085972 5.340840 11.950192 5.770466 13.265677 5.360018 14.258719 2.180989 9.130881 7.797101 8.812213 7.414751 15.560594 3.451480 15.656664 1.095669 16.257877 2.177178 11.606399 4.806955 11.114981 6.840876 13.680292 6.165347 13.903860 2.505170 9.934040 7.666078 9.384179 6.937654 16.169404 4.355050 16.343493 0.000000 3.918939 14.651335 5.384362 13.220466 3.427412 15.485980 7.843422 10.725727 6.406967 12.175192 5.746481 13.341616 4.789096 14.699213 3.452532 15.328507 8.794471 10.163677 8.548496 9.948340 2.181729 16.885095 2.176481 16.747434 1.095834 17.471742 6.267708 12.545311 6.808873 12.568342 5.196012 15.200567 4.349228 14.854860 8.556217 10.907312 8.123799 10.567546 2.517842 17.571818 2.497729 17.348301 0.000000 14.651296 3.918942 13.220318 5.384370 15.485642 3.427412 10.725774 7.843427 12.175266 6.406931 13.341035 5.746476 14.698561 4.789091 15.328781 3.452533 9.948552 8.548716 10.163560 8.794308 16.884795 2.181728 16.747695 2.176482 17.471730 1.095834 12.545588 6.267558 12.567509 6.808853 15.199673 5.196006 14.855385 4.349231 10.567873 8.124196 10.907107 8.555885 17.571329 2.517841 17.348768 2.497732 18.565912 0.000000 0.9733353 0.0553254 0.0531061 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= 269 269 270 270 271 MxSgAt= 44 MxSgA2= 44. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F 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= 18528 NPrTT= 95866 LenC2= 13516 LenP2D= 42212. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 4.77D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 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= 271 271 271 271 272 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -999.821827429804 -999.941435449706 -0.119608019902 -1000.12556635194 -0.184130902235 -1000.11505844112 0.010507910826 -1000.14807400335 -0.033015562239 -1000.14934984215 -0.001275838799 -1000.14940504050 -0.000055198351 -1000.14942309578 -0.000018055276 -1000.14958445659 -0.000161360813 -1000.14959665491 -0.000012198315 -1000.14958937936 0.000007275543 -1000.14959850100 -0.000009121640 -1000.14959876960 -0.000000268592 -1000.14959877160 -0.000000002007 -1000.14959877171 -0.000000000104 -1000.14959877179 -0.000000000081 -1000.14959877 16 9.960472521833e+02 -6.031353915690e+03 2.180182821964e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 285038 IEndB= 285038 NGot= 402653184 MDV= 402472699 LenX= 402472699 LenY= 402384642 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. 2.12371104e-04 -2.06819609e-01 -8.74268392e-05 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 6 6 6 6 6 6 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 -0.010433926 0.009894808 -0.008149618 0.010426573 0.009913328 0.008151267 0.025215003 0.023017549 -0.015731028 -0.025244971 0.022948216 0.015753532 -0.018542197 -0.002850662 -0.000344555 0.018551158 -0.002817545 0.000330483 0.011263290 -0.000661883 0.002256989 -0.011266156 -0.000671649 -0.002160026 -0.018370388 -0.018396938 0.011301188 0.018384746 -0.018371025 -0.011328159 -0.016677778 -0.017387642 0.009285511 0.016709381 -0.017343557 -0.009307965 0.021879816 0.000683036 0.001781995 -0.021883966 0.000639340 -0.001763251 0.003697689 -0.006616926 0.004937941 -0.003690873 -0.006622062 -0.004941617 -0.000472892 -0.003034418 0.006558501 -0.001529587 0.002746091 0.008933920 0.001447434 0.002751720 -0.008993690 0.000559056 -0.003032205 -0.006594915 0.010473330 0.004433902 -0.001642755 -0.010482072 0.004416090 0.001644270 0.002029207 -0.011942297 0.008433626 -0.002009510 -0.011942610 -0.008439789 0.010712650 0.008455506 -0.004501824 -0.010728007 0.008438376 0.004508802 0.004263266 0.000069954 0.004040915 -0.004257491 0.000076313 -0.004032436 -0.008750190 0.004936806 -0.003645928 0.008742320 0.004951033 0.003647764 -0.001588821 0.010396029 -0.006843543 0.001572627 0.010395422 0.006846357 -0.001722208 -0.005273099 0.003359975 0.001730697 -0.005269230 -0.003363039 0.002311404 -0.000279584 0.003913432 -0.002788497 -0.000598257 0.002160710 0.002795345 -0.000593792 -0.002155604 -0.002322406 -0.000279705 -0.003912150 0.002335425 0.004758654 -0.003015314 -0.002342524 0.004753714 0.003018209 0.003696009 -0.002463998 0.002155723 -0.003692324 -0.002469833 -0.002155357 0.004827227 0.000126224 0.000476861 -0.004826868 0.000116804 -0.000475408 0.025244971 0.009021122 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1000.16883296809 -1000.16887993622 -0.000046968124 -1000.16887998001 -0.000000043797 -1000.16888003161 -0.000000051592 -1000.16888009290 -0.000000061296 -1000.16888009717 -0.000000004269 -1000.16888009733 -0.000000000155 -1000.16888009735 -0.000000000028 -1000.16888009732 0.000000000029 -1000.16888010 9 9.948561798830e+02 -5.957477054628e+03 2.143777361273e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 285038 IEndB= 285038 NGot= 402653184 MDV= 402472699 LenX= 402472699 LenY= 402384642 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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AuxInfo=1/0/N:25,26,23,24,21,22,15,16,17,19,18,20,13,14,11,12,9,10,7,8,5,6,3,4,1,2/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3/rA:44C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s2;;;s3s7;s4s8;s3;s4;s5s11;s6s12;s1;s2;s7;s8s17;s7;s8s19;s5;s6;s15;s16;s21s23;s22s24;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000294483 EM64L-G09RevD.01 17-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C26H18)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 312.2781999999998 0 1 AuxInfo=1/0/N:25,26,23,24,21,22,15,16,17,19,18,20,13,14,11,12,9,10,7,8,5,6,3,4,1,2/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3/rA:44C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s2;;;s3s7;s4s8;s3;s4;s5s11;s6s12;s1;s2;s7;s8s17;s7;s8s19;s5;s6;s15;s16;s21s23;s22s24;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15342.inp" -scrdir="/scratch/" chk=000294483-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 000294483 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 12 12 12 12 12 12 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 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 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 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000088 0.000032 0.013674 0.005041 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.756515e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1818.6746230474 296 696 296 87 87 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 312.2781999999998 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8.258965 2.537046 6.822707 1.383619 9.098071 3.691172 4.354634 1.462079 5.815768 0.000000 2.366200 9.512293 1.478068 8.197463 2.330552 10.521800 3.293426 5.691479 2.598312 7.015872 0.000000 9.512771 2.366191 8.197797 1.478072 10.522061 2.330548 5.691879 3.293641 7.016334 2.598363 8.647426 0.000000 2.347404 10.885313 2.338016 9.577343 1.472746 11.896648 4.610419 7.074611 3.689014 8.392481 1.383502 10.011278 0.000000 10.885830 2.347396 9.577698 2.338026 11.896940 1.472741 7.075006 4.610604 8.392960 3.689047 10.011289 1.383501 11.373320 0.000000 1.406434 11.417895 2.645759 9.966501 2.464978 12.189240 4.659023 7.540765 3.202612 9.001769 3.755920 10.021301 3.683397 11.369533 0.000000 11.417629 1.406434 9.966165 2.645758 12.188703 2.464974 7.540666 4.658958 9.001663 3.202552 10.020555 3.755910 11.368725 3.683388 12.181989 0.000000 4.995570 6.060624 3.801898 4.589784 6.148297 6.759995 1.431060 2.462982 2.482344 3.830753 4.662080 4.622750 5.949435 5.983579 5.437441 6.978540 0.000000 6.320009 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6.406967 12.175193 5.746481 13.341617 4.789096 14.699214 3.452533 15.328507 8.794471 10.163678 8.548496 9.948341 2.181730 16.885095 2.176482 16.747435 1.095834 17.471743 6.267708 12.545311 6.808873 12.568342 5.196012 15.200567 4.349229 14.854860 8.556218 10.907312 8.123800 10.567546 2.517842 17.571819 2.497730 17.348301 0.000000 14.651295 3.918942 13.220318 5.384370 15.485642 3.427412 10.725774 7.843427 12.175267 6.406931 13.341036 5.746476 14.698562 4.789090 15.328781 3.452533 9.948552 8.548716 10.163560 8.794308 16.884795 2.181728 16.747695 2.176483 17.471730 1.095834 12.545587 6.267559 12.567509 6.808853 15.199673 5.196007 14.855385 4.349231 10.567873 8.124196 10.907107 8.555885 17.571329 2.517841 17.348768 2.497732 18.565913 0.000000 C26H18 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 0 312.2781999999998 AuxInfo=1/0/N:25,26,23,24,21,22,15,16,17,19,18,20,13,14,11,12,9,10,7,8,5,6,3,4,1,2/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3/rA:44C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s2;;;s3s7;s4s8;s3;s4;s5s11;s6s12;s1;s2;s7;s8s17;s7;s8s19;s5;s6;s15;s16;s21s23;s22s24;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9733353 0.0553254 0.0531061 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= 18528 NPrTT= 95866 LenC2= 13516 LenP2D= 42212. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 4.77D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 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= 271 271 271 272 272 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -999.868220550949 -999.977616078506 -0.109395527557 -1000.11862246553 -0.141006387019 -1000.09830628288 0.020316182648 -1000.16680631018 -0.068500027302 -1000.16877825570 -0.001971945518 -1000.16887851055 -0.000100254854 -1000.16894383593 -0.000065325383 -1000.16888603113 0.000057804805 -1000.16889897055 -0.000012939421 -1000.16888872849 0.000010242055 -1000.16890235883 -0.000013630340 -1000.16890272251 -0.000000363679 -1000.16890273008 -0.000000007562 -1000.16890273036 -0.000000000280 -1000.16890273049 -0.000000000131 -1000.16890273 16 9.948559919804e+02 -5.957476457089e+03 2.143776939331e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 285526 IEndB= 285526 NGot= 402653184 MDV= 402472211 LenX= 402472211 LenY= 402384154 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= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652444 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= 600000000 NMat= 135 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= 135 NMatS0= 135 NMatT0= 0 NMatD0= 135 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.82D-14 1.00D-09 XBig12= 5.97D+03 7.04D+01. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.82D-14 1.00D-09 XBig12= 6.57D+02 4.48D+00. 132 vectors produced by pass 2 Test12= 1.82D-14 1.00D-09 XBig12= 4.35D+00 1.67D-01. 132 vectors produced by pass 3 Test12= 1.82D-14 1.00D-09 XBig12= 3.08D-03 3.94D-03. 98 vectors produced by pass 4 Test12= 1.82D-14 1.00D-09 XBig12= 4.22D-07 4.85D-05. 19 vectors produced by pass 5 Test12= 1.82D-14 1.00D-09 XBig12= 5.11D-11 3.86D-07. 3 vectors produced by pass 6 Test12= 1.82D-14 1.00D-09 XBig12= 5.96D-15 5.60D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 648 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 445.40 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 949.798 9.288 259.611 0.001 0.001 126.797 1966.277 108.330 596.890 0.006 0.007 219.797 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6159.100S 2018-04-17T14:17:47.000+02:00 -9.93369 -9.93367 -9.92519 -9.92518 -9.92478 -9.92478 -9.92045 -9.92043 -9.91919 -9.91919 -9.90978 -9.90978 -9.90921 -9.90920 -9.90885 -9.90884 -9.90866 -9.90866 -9.90612 -9.90612 -9.90572 -9.90572 -9.90525 -9.90525 -9.90492 -9.90492 -0.80714 -0.80513 -0.79503 -0.75162 -0.74526 -0.73127 -0.70245 -0.69132 -0.68642 -0.66994 -0.64746 -0.64671 -0.64434 -0.60141 -0.57029 -0.56471 -0.54930 -0.54921 -0.53701 -0.51537 -0.51266 -0.50041 -0.49113 -0.46600 -0.46019 -0.43987 -0.42288 -0.42161 -0.42093 -0.41206 -0.40952 -0.39881 -0.39054 -0.38591 -0.38201 -0.37269 -0.37123 -0.36742 -0.35881 -0.35638 -0.35320 -0.34615 -0.34374 -0.33985 -0.32334 -0.31973 -0.30911 -0.30706 -0.30454 -0.30091 -0.29233 -0.29016 -0.28842 -0.27205 -0.25154 -0.24229 -0.24015 -0.21367 -0.19883 -0.19491 -0.18532 -0.12076 -0.08823 -0.05091 -0.04432 -0.04253 -0.02103 -0.00116 0.00291 0.04847 0.06150 0.07564 0.08329 0.09438 0.09853 0.10060 0.10328 0.10711 0.11966 0.12268 0.12335 0.12504 0.12682 0.12781 0.13008 0.13715 0.14317 0.14609 0.14981 0.16360 0.16578 0.17074 0.18754 0.19055 0.19385 0.19698 0.19879 0.19965 0.20805 0.21294 0.21616 0.22306 0.23193 0.23237 0.23916 0.24115 0.25168 0.26524 0.26557 0.27245 0.27496 0.28027 0.28964 0.29417 0.29619 0.30315 0.30801 0.30999 0.31042 0.31665 0.32235 0.32503 0.33118 0.33796 0.33818 0.34282 0.34447 0.34558 0.35149 0.35261 0.35397 0.35588 0.36281 0.36361 0.36616 0.36663 0.36863 0.37070 0.37557 0.37871 0.38472 0.39165 0.39307 0.40054 0.40187 0.40538 0.40748 0.40806 0.41468 0.41492 0.42068 0.42150 0.42477 0.43027 0.43208 0.43329 0.43930 0.45102 0.45416 0.45600 0.46601 0.46945 0.47659 0.48365 0.48655 0.50038 0.52065 0.52815 0.52871 0.53884 0.54674 0.54990 0.55012 0.55911 0.57242 0.58718 0.59390 0.60421 0.61173 0.61744 0.62051 0.63125 0.63194 0.64068 0.64980 0.66865 0.68748 0.68806 0.69699 0.71093 0.72084 0.73410 0.74756 0.74794 0.75881 0.76104 0.77616 0.80987 0.81658 0.87438 0.88095 0.90962 0.91102 0.92318 0.93408 0.93487 0.93916 0.96024 0.96289 0.98367 0.98385 0.99767 1.00630 1.00831 1.00934 1.02169 1.02790 1.03219 1.06201 1.06411 1.08176 1.11928 1.14698 1.15215 1.17167 1.17328 1.17916 1.18985 1.19817 1.21911 1.23324 1.23840 1.25722 1.26239 1.28428 1.30312 1.33026 1.37959 1.38669 1.41932 1.42675 1.45832 1.46324 1.46601 22.24436 22.35820 22.42650 22.48176 22.49025 22.51812 22.54265 22.55829 22.56760 22.58444 22.58511 22.58861 22.63663 22.65121 22.68501 22.68508 22.71963 22.72361 22.73030 22.73810 22.74103 22.77753 22.77759 22.78316 22.80220 22.80614 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 C C C C C C 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 0.100889 0.100895 0.337838 0.337805 0.329662 0.329644 0.458559 0.458546 -0.420344 -0.420293 -0.385318 -0.385378 -0.441999 -0.441949 -0.381121 -0.381115 -0.424868 -0.364916 -0.364860 -0.424900 -0.425691 -0.425687 -0.249881 -0.249886 -0.235974 -0.235974 0.220593 0.220575 0.236738 0.236771 0.249980 0.249978 0.231633 0.231629 0.231869 0.236469 0.236439 0.231865 0.245346 0.245344 0.225191 0.225190 0.225353 0.225352 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 C C C C C C C C C C C C C C C C C C C C C C C C C C 0.100889 0.100895 0.337838 0.337805 0.329662 0.329644 0.458559 0.458546 -0.199751 -0.199718 -0.148579 -0.148608 -0.192019 -0.191971 -0.149488 -0.149486 -0.192999 -0.128447 -0.128421 -0.193034 -0.180345 -0.180343 -0.024690 -0.024696 -0.010621 -0.010622 0.00000 9.82089220e-05 -5.18741152e-05 -7.06349668e-02 9.49797861e+02 9.28780544e+00 2.59611486e+02 1.28709949e-03 9.15128127e-04 1.26796501e+02 -3.5035 -1.9408 -0.0010 -0.0005 0.0008 3.0733 16.0793 20.8606 23.7106 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.0719 20.8491 23.7064 55.7225 76.5234 84.4451 115.9839 135.8155 144.2079 190.5740 195.2892 213.7516 245.2525 297.4247 313.9401 323.5627 344.1418 388.5255 409.7042 416.3991 425.4694 437.8901 441.2422 524.4967 533.5118 545.1640 563.1357 566.7142 567.7160 605.9908 625.1296 643.4990 657.3198 660.1735 706.2819 720.9449 730.1616 744.5306 756.1011 762.6421 763.0606 785.8190 796.1528 803.8108 804.0478 810.0687 833.8116 837.2007 850.8408 852.7408 852.9714 879.9514 881.4408 910.6451 921.5947 931.0659 931.3949 945.7795 945.8306 973.0106 977.4811 981.2841 981.3109 1003.1780 1015.7938 1017.0577 1027.7894 1031.5879 1075.2772 1077.2998 1115.4743 1115.7116 1131.3663 1169.1472 1169.2059 1191.1631 1192.8692 1197.0414 1205.0317 1209.1647 1254.2440 1262.5738 1280.8586 1281.3220 1316.7335 1322.6723 1326.2580 1349.3796 1385.0559 1395.6550 1413.6873 1414.8062 1430.7975 1445.6429 1445.9667 1455.6974 1459.4064 1501.4282 1510.9384 1515.2896 1540.7400 1589.8861 1594.8016 1594.9083 1612.4538 1612.9165 1629.5832 1630.9341 3082.2360 3082.4162 3119.4287 3119.4332 3123.4395 3124.5255 3128.4173 3128.4266 3142.4033 3142.4064 3161.5428 3161.6700 3173.5479 3174.6420 3177.2137 3179.4961 3215.4994 3215.6186 5.3616 4.9193 5.2208 4.9022 4.7384 4.1476 5.7430 6.4343 4.5934 5.2057 3.6796 4.2791 4.5104 5.2583 4.1974 4.9205 3.2848 2.9441 2.9967 3.0737 3.7056 3.0843 3.9374 3.6064 3.4198 6.7424 3.2176 3.9165 4.3955 6.9709 6.6478 5.0246 2.5827 2.9025 5.0715 5.6925 2.9515 2.3538 3.1286 1.3311 1.3172 4.5035 3.7211 1.8147 1.7537 4.6846 1.8968 1.2825 3.2812 4.6318 4.6963 1.4371 1.5105 1.5173 1.6688 1.3399 1.3538 1.4481 1.4475 1.4025 1.3767 1.3342 1.3342 2.9282 2.8503 2.5325 2.2862 2.3186 1.8376 1.7919 1.3165 1.2836 1.4436 1.0977 1.0989 2.0255 2.1115 1.4555 1.6073 1.9438 1.7583 1.9821 2.2308 1.8815 1.5466 1.6814 1.6330 3.6392 2.1411 2.9653 2.7395 2.6215 3.2743 2.7201 2.6085 3.5099 3.8837 2.9252 4.8746 4.2122 6.2598 6.0228 6.6144 6.5196 7.1800 7.3197 7.7564 6.9363 1.0872 1.0873 1.0864 1.0864 1.0898 1.0895 1.0886 1.0886 1.0941 1.0942 1.1001 1.1001 1.0917 1.0914 1.0926 1.0942 1.1013 1.1013 0.0008 0.0013 0.0017 0.0090 0.0163 0.0174 0.0455 0.0699 0.0563 0.1114 0.0827 0.1152 0.1598 0.2741 0.2437 0.3035 0.2292 0.2618 0.2964 0.3140 0.3952 0.3484 0.4517 0.5845 0.5735 1.1806 0.6012 0.7411 0.8347 1.5082 1.5306 1.2259 0.6575 0.7453 1.4905 1.7432 0.9271 0.7687 1.0538 0.4561 0.4519 1.6385 1.3897 0.6908 0.6680 1.8112 0.7770 0.5296 1.3995 1.9844 2.0131 0.6556 0.6915 0.7414 0.8351 0.6844 0.6919 0.7632 0.7629 0.7823 0.7750 0.7569 0.7570 1.7362 1.7328 1.5434 1.4229 1.4537 1.2518 1.2253 0.9651 0.9414 1.0887 0.8840 0.8851 1.6932 1.7702 1.2288 1.3751 1.6744 1.6297 1.8616 2.1563 1.8200 1.5798 1.7331 1.6923 3.9041 2.4200 3.4031 3.2257 3.0916 3.9494 3.3493 3.2134 4.3821 4.8736 3.8852 6.5567 5.6983 8.7553 8.9697 9.9118 9.7711 10.9989 11.2193 12.1356 10.8706 6.0852 6.0869 6.2287 6.2287 6.2642 6.2667 6.2772 6.2772 6.3658 6.3658 6.4787 6.4791 6.4782 6.4805 6.4984 6.5172 6.7088 6.7092 0.0016 0.0437 0.0797 0.1144 0.1907 0.0062 0.2672 0.3388 0.0565 0.1416 2.8543 1.2685 1.5865 0.2075 1.2992 1.7461 3.0493 2.6151 0.0295 7.4857 1.6527 3.2547 7.6910 24.3925 25.2944 1.7041 1.2885 0.1159 1.6772 1.2223 0.3924 0.1102 0.8390 0.7930 3.4519 0.7892 5.1763 20.9144 6.2535 24.8279 146.7443 32.7733 7.4046 38.7988 11.0841 36.0959 39.8746 2.7239 2.8223 26.0003 0.0556 1.1441 1.9223 2.1486 46.6368 0.9610 3.6397 1.3513 10.3923 0.4670 0.6365 0.2109 0.1384 0.3369 1.3131 24.7721 0.2071 24.7867 17.5054 2.0148 9.1306 0.2460 14.6579 21.5242 0.2638 0.2338 10.5711 2.0201 0.0186 19.8048 9.4242 0.3369 1.5074 8.4213 0.2138 9.2626 1.4159 6.8232 0.3009 53.3659 1.9572 5.7490 40.4944 97.5308 2.6611 427.6699 0.4204 29.7850 0.1264 49.8624 0.0000 0.0154 5.9715 0.0690 6.3278 0.0028 97.0830 0.3804 38.1804 1.3608 6.1257 2.4783 28.3834 0.0833 1.7664 0.3736 23.6511 36.0656 140.5242 1.7554 21.9356 0.7178 1.9216 2.0050 18.5683 2.9323 6 6 6 6 6 6 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 0.01 0.00 0.00 -0.01 0.00 0.00 0.02 0.03 0.03 -0.02 -0.03 0.03 0.04 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