Gaussian 09 GINC-KIMIK2029 CBGUSER 000262767 EM64L-G09RevD.01 7-Mar-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 328.29919999999976 0 1 AuxInfo=1/0/N:22,23,24,16,19,17,20,18,21,9,12,10,13,11,14,15,8,5,6,7,25,4,2,3,1/E:(1,2,3)(4,5,6,7,8,9)(10,11,12,13,14,15)(18,19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.3,19.3,20.3,21.3,24.1/rA:45SOO1CC3C3C3CC3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s4;s1;s5;s6;s7;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s16s19;s17s20;s18s21;s2s3s15;s8;s8;s9;s10;s11;s12;s13;s14;s15;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1479.inp" -scrdir="/scratch/" chk=000262767.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000262767 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 32 16 16 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 1 1 31.9720718 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 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 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 2 2 3 4 4 4 5 5 6 6 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 23 24 4 8 25 45 25 5 6 7 9 12 10 13 11 14 15 26 27 16 28 17 29 18 30 19 31 20 32 21 33 25 34 35 22 36 23 37 24 38 22 39 23 40 24 41 42 43 44 1.8579 1.8159 1.3796 0.9938 1.2078 1.5147 1.5209 1.5123 1.4043 1.4059 1.4066 1.4037 1.4015 1.4087 1.5181 1.1115 1.1137 1.3983 1.0913 1.3974 1.093 1.3996 1.0913 1.3957 1.0947 1.3975 1.091 1.3948 1.093 1.4994 1.1179 1.1158 1.3966 1.0892 1.398 1.0892 1.3959 1.0893 1.3985 1.0892 1.3976 1.0889 1.3999 1.0892 1.088 1.0882 1.0884 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 25 1 1 1 5 5 6 4 4 9 4 4 10 4 4 11 1 1 1 15 15 26 5 5 16 6 6 17 7 7 18 5 5 19 6 6 20 7 7 21 8 8 8 25 25 34 9 9 22 10 10 23 11 11 24 12 12 22 13 13 23 14 14 24 16 16 19 17 17 20 18 18 21 2 2 3 1 2 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 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 8 45 5 6 7 6 7 7 9 12 12 10 13 13 11 14 14 15 26 27 26 27 27 16 28 28 17 29 29 18 30 30 19 31 31 20 32 32 21 33 33 25 34 35 34 35 35 22 36 36 23 37 37 24 38 38 22 39 39 23 40 40 24 41 41 19 42 42 20 43 43 21 44 44 3 15 15 108.9059 112.7527 108.7236 99.8483 107.7537 112.2997 114.2401 112.8048 120.7869 120.7774 118.4271 119.9095 121.0097 119.0737 121.9235 119.212 118.8519 109.6112 106.8199 111.5169 111.3251 111.4534 105.9808 120.6739 120.6111 118.7148 120.2356 120.9819 118.7728 120.4419 120.6872 118.8678 120.8555 120.3277 118.8152 120.4078 120.4449 119.1466 120.5409 119.9077 119.5475 110.9657 111.3571 111.6346 108.8219 109.6148 104.2094 120.3669 119.6078 120.0253 120.3635 119.6565 119.9797 120.348 119.5879 120.0637 120.2249 119.775 120.0001 120.2746 119.7018 120.0235 120.21 119.8769 119.9122 119.4282 120.3366 120.235 119.608 120.1829 120.2083 119.5782 120.2909 120.1297 119.4926 109.4904 131.0163 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 4 4 4 45 45 1 1 6 6 7 7 1 1 5 5 7 7 1 1 5 5 6 6 4 4 12 12 4 4 9 9 4 4 13 13 4 4 10 10 4 4 14 14 4 4 11 11 1 1 1 26 26 26 27 27 27 5 5 28 28 6 6 29 29 7 7 30 30 5 5 31 31 6 6 32 32 7 7 33 33 8 8 34 34 35 35 9 9 36 36 10 10 37 37 11 11 38 38 12 12 39 39 13 13 40 40 14 14 41 41 1 1 1 1 1 1 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 4 4 4 8 8 8 25 25 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 12 12 12 12 10 10 10 10 13 13 13 13 11 11 11 11 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 25 25 25 25 25 25 22 22 22 22 23 23 23 23 24 24 24 24 22 22 22 22 23 23 23 23 24 24 24 24 5 6 7 15 26 27 3 15 9 12 9 12 9 12 10 13 10 13 10 13 11 14 11 14 11 14 16 28 16 28 19 31 19 31 17 29 17 29 20 32 20 32 18 30 18 30 21 33 21 33 25 34 35 25 34 35 25 34 35 22 36 22 36 23 37 23 37 24 38 24 38 22 39 22 39 23 40 23 40 24 41 24 41 2 3 2 3 2 3 19 42 19 42 20 43 20 43 21 44 21 44 16 42 16 42 17 43 17 43 18 44 18 44 74.7134 -167.5449 -49.5986 105.7866 -133.4818 -18.1191 0.1442 -179.5982 122.0917 -58.9893 12.5676 -168.5134 -117.53 61.389 -47.0145 133.9613 68.031 -110.9932 -161.139 19.8368 129.8395 -51.4678 8.9218 -172.3855 -120.9255 57.7671 -179.4617 0.7136 1.5944 -178.2303 179.3178 -1.1541 -1.7382 177.7899 178.7301 -2.4147 -2.2268 176.6284 -179.1577 1.1427 1.8101 -177.8895 -179.4166 1.225 1.8862 -177.4722 179.4678 -1.2586 -1.7991 177.4745 173.5404 -65.0728 50.944 55.5801 176.9669 -67.0163 -62.5167 58.87 174.8868 -0.456 179.5694 179.3719 -0.6026 1.1008 -179.0908 -177.7795 2.0289 -0.7109 179.5076 178.659 -1.1224 0.7398 -179.2997 -178.7952 1.1652 -0.2605 179.7469 179.4429 -0.5497 0.5297 -179.8153 -178.7465 0.9084 -173.1477 7.1495 63.9887 -115.7141 -49.3885 130.9087 -0.5757 179.6169 179.3987 -0.4087 0.4704 -179.8513 -179.3373 0.341 -0.5857 179.8194 179.1947 -0.4002 0.435 -179.7574 -179.5253 0.2822 -0.8911 179.4307 179.1015 -0.5767 0.6737 -179.7307 -178.9811 0.6145 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 247 270 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 45 45 45 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= 18915 NPrTT= 95850 LenC2= 16647 LenP2D= 51952. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 298 RedAO= T EigKep= 7.37D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Using GEDIIS/GDIIS optimizer. local minimum Step number 49 out of a maximum of 247 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00045 0.00234 0.00459 0.00462 0.00796 0.01046 0.01618 0.01729 0.01827 0.01894 0.01953 0.02008 0.02028 0.02031 0.02075 0.02091 0.02094 0.02104 0.02113 0.02115 0.02115 0.02117 0.02120 0.02122 0.02123 0.02127 0.02129 0.02131 0.02136 0.02137 0.02252 0.02389 0.02431 0.02539 0.03282 0.03721 0.04627 0.05033 0.05376 0.05484 0.07168 0.09394 0.09791 0.11293 0.11893 0.13277 0.13331 0.14437 0.15052 0.15673 0.15846 0.15916 0.15976 0.15980 0.15999 0.16001 0.16003 0.16009 0.16017 0.16026 0.16052 0.16069 0.16176 0.16216 0.19166 0.20138 0.21119 0.21360 0.21935 0.21985 0.22007 0.22045 0.22057 0.22127 0.22479 0.23592 0.23905 0.24413 0.25064 0.25442 0.28698 0.29705 0.30442 0.31532 0.31650 0.32009 0.32134 0.32449 0.32879 0.33518 0.34065 0.34336 0.34491 0.34574 0.34814 0.34899 0.34901 0.34906 0.34910 0.34926 0.34941 0.35013 0.35031 0.35046 0.35759 0.36622 0.39108 0.40349 0.41547 0.41792 0.41978 0.42281 0.43048 0.44126 0.44910 0.45408 0.45568 0.45627 0.45753 0.45904 0.46193 0.46206 0.46570 0.47751 0.48553 0.48827 0.50805 0.58715 0.88868 RFO step: Lambda=-1.20695548D-07. 1 2 3 0.00102962 0.00000133 0.00000000 0.00000113 0.00000025 0.00000025 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 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 3.72095 3.58326 2.65393 1.88219 2.36417 2.92845 2.92845 2.90628 2.68979 2.67285 2.68347 2.68073 2.67957 2.69058 2.90260 2.08321 2.08002 2.66340 2.07088 2.66582 2.07033 2.67498 2.06824 2.67352 2.06899 2.67024 2.06874 2.66193 2.06912 2.86545 2.08966 2.08925 2.67453 2.07100 2.67244 2.07078 2.66668 2.07061 2.66666 2.07091 2.66888 2.07107 2.67782 2.07073 2.07051 2.07055 2.07037 1.78085 1.90300 1.95516 1.82295 1.83739 1.86746 1.98245 1.99355 2.05857 2.16021 2.06327 2.09268 2.12066 2.06493 2.13088 2.08860 2.06014 1.95036 1.85171 1.88977 1.94494 1.94375 1.87921 2.11160 2.08875 2.08278 2.11027 2.08543 2.08748 2.11099 2.09249 2.07970 2.11001 2.08010 2.09285 2.10857 2.09299 2.08162 2.11396 2.07909 2.08982 1.95444 1.93197 1.94530 1.88768 1.89368 1.84659 2.09928 2.08770 2.09619 2.10002 2.08769 2.09545 2.10158 2.08456 2.09703 2.10197 2.08508 2.09613 2.10125 2.08604 2.09589 2.09932 2.08831 2.09548 2.08018 2.10063 2.10235 2.08103 2.10112 2.10102 2.08022 2.10229 2.10064 2.12608 1.93744 2.21964 1.21722 -3.05085 -0.94540 1.81055 -2.34955 -0.33647 0.01287 -3.12271 -3.12026 0.07377 1.17509 -1.91407 -1.04118 2.15285 -0.80324 2.44645 1.27238 -1.76112 -2.80111 0.44857 1.86029 -1.18888 -0.28494 2.94908 -2.43354 0.80048 -3.10321 0.02657 -0.01108 3.11870 3.09963 -0.01938 0.01060 -3.10841 -3.06446 0.07205 -0.02754 3.10898 3.05437 -0.08992 0.01921 -3.12508 -3.06259 0.08217 -0.01197 3.13278 3.07288 -0.04165 0.01999 -3.09454 3.11700 -1.05825 0.99194 1.04864 -3.12660 -1.07642 -1.05015 1.05779 3.10797 0.00348 3.13872 -3.12633 0.00891 0.01777 -3.13175 -3.11874 0.01493 -0.00210 3.13482 3.13635 -0.00991 -0.00256 -3.14156 3.11628 -0.02272 -0.00107 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0.00022 -0.00014 0.00001 0.00031 0.00052 0.00026 0.00046 0.00030 0.00050 0.00016 0.00007 0.00011 0.00002 0.00011 0.00000 0.00010 -0.00002 0.00001 -0.00003 -0.00002 -0.00006 -0.00008 0.00001 -0.00006 0.00003 -0.00014 -0.00003 -0.00012 -0.00001 -0.00003 0.00001 -0.00018 -0.00014 -0.00109 0.00029 -0.00011 -0.00001 0.00014 0.00008 0.00027 0.00030 0.00001 0.00005 -0.00004 0.00012 -0.00015 0.00012 0.00006 -0.00004 -0.00001 0.00005 0.00001 0.00011 0.00000 0.00013 0.00001 -0.00001 0.00001 -0.00004 0.00000 -0.00002 -0.00001 0.00012 -0.00011 0.00001 0.00003 0.00001 -0.00004 0.00001 -0.00004 0.00002 0.00003 0.00001 0.00010 0.00001 0.00012 0.00001 0.00002 0.00001 0.00001 0.00008 -0.00001 0.00019 0.00025 0.00026 -0.00014 -0.00030 -0.00019 0.00005 -0.00009 0.00003 0.00012 -0.00009 -0.00006 0.00003 -0.00015 0.00010 -0.00004 -0.00023 -0.00009 -0.00016 0.00026 0.00024 -0.00002 0.00000 0.00002 0.00003 0.00010 -0.00013 -0.00005 0.00006 -0.00001 -0.00001 -0.00003 0.00004 0.00003 -0.00003 0.00000 -0.00006 0.00001 0.00004 -0.00020 0.00032 -0.00027 0.00015 -0.00006 0.00008 -0.00002 -0.00001 0.00003 0.00001 -0.00003 0.00003 0.00001 -0.00005 0.00004 -0.00001 0.00003 -0.00002 0.00001 0.00001 -0.00003 -0.00001 0.00008 -0.00007 0.00003 0.00001 -0.00004 -0.00003 0.00001 0.00002 0.00001 0.00004 -0.00005 0.00008 0.00008 -0.00016 0.00017 0.00023 0.00025 -0.00072 -0.00108 -0.00096 -0.00023 -0.00028 -0.00039 -0.00021 -0.00071 -0.00052 -0.00014 0.00005 0.00048 0.00080 0.00075 0.00107 0.00011 0.00043 0.00006 0.00035 -0.00017 0.00012 0.00043 0.00072 0.00011 0.00003 -0.00007 -0.00014 -0.00001 0.00001 0.00017 0.00019 0.00013 0.00014 -0.00018 -0.00017 -0.00013 -0.00025 0.00018 0.00006 0.00034 0.00006 0.00004 -0.00023 -0.00029 0.00004 -0.00001 0.00032 -0.00056 -0.00028 -0.00015 -0.00014 0.00014 0.00027 -0.00051 -0.00024 -0.00010 -0.00011 0.00002 -0.00003 0.00009 0.00004 0.00009 0.00003 0.00008 -0.00006 -0.00007 0.00021 0.00020 -0.00010 -0.00016 -0.00012 -0.00018 -0.00003 -0.00007 0.00009 0.00005 0.00000 0.00011 -0.00033 -0.00022 -0.00255 -0.00261 -0.00293 -0.00298 -0.00307 -0.00313 0.00018 0.00021 0.00006 0.00009 0.00011 -0.00003 0.00006 -0.00008 0.00005 -0.00004 0.00006 -0.00003 -0.00008 -0.00011 -0.00002 -0.00005 -0.00011 0.00003 -0.00007 0.00006 -0.00002 0.00007 -0.00012 -0.00004 3.71985 3.58355 2.65383 1.88219 2.36431 2.92853 2.92872 2.90658 2.68980 2.67290 2.68343 2.68084 2.67942 2.69071 2.90266 2.08317 2.08001 2.66345 2.07089 2.66594 2.07033 2.67511 2.06825 2.67352 2.06900 2.67020 2.06874 2.66191 2.06911 2.86557 2.08955 2.08926 2.67457 2.07101 2.67240 2.07080 2.66664 2.07062 2.66670 2.07092 2.66898 2.07108 2.67795 2.07074 2.07052 2.07057 2.07039 1.78093 1.90299 1.95535 1.82320 1.83765 1.86732 1.98214 1.99336 2.05862 2.16011 2.06330 2.09281 2.12057 2.06488 2.13092 2.08845 2.06024 1.95032 1.85148 1.88968 1.94478 1.94401 1.87945 2.11157 2.08875 2.08280 2.11030 2.08553 2.08735 2.11094 2.09256 2.07969 2.11000 2.08007 2.09289 2.10860 2.09296 2.08163 2.11390 2.07911 2.08986 1.95424 1.93229 1.94503 1.88783 1.89363 1.84667 2.09926 2.08769 2.09622 2.10002 2.08766 2.09548 2.10159 2.08451 2.09707 2.10196 2.08511 2.09611 2.10127 2.08606 2.09586 2.09931 2.08839 2.09542 2.08021 2.10064 2.10231 2.08101 2.10113 2.10104 2.08023 2.10233 2.10060 2.12616 1.93753 2.21948 1.21739 -3.05062 -0.94515 1.80983 -2.35063 -0.33743 0.01264 -3.12299 -3.12065 0.07356 1.17438 -1.91459 -1.04132 2.15289 -0.80276 2.44725 1.27313 -1.76005 -2.80100 0.44900 1.86036 -1.18853 -0.28510 2.94920 -2.43311 0.80120 -3.10310 0.02660 -0.01115 3.11855 3.09962 -0.01937 0.01078 -3.10822 -3.06433 0.07219 -0.02772 3.10880 3.05424 -0.09016 0.01938 -3.12502 -3.06225 0.08223 -0.01193 3.13255 3.07259 -0.04161 0.01998 -3.09422 3.11644 -1.05853 0.99180 1.04850 -3.12647 -1.07614 -1.05066 1.05755 3.10787 0.00337 3.13874 -3.12637 0.00900 0.01781 -3.13165 -3.11871 0.01502 -0.00217 3.13475 3.13656 -0.00971 -0.00266 3.14146 3.11616 -0.02290 -0.00110 3.14131 -3.13990 0.00251 -0.01394 3.14025 3.10010 -0.02889 -3.02720 0.12076 1.12219 -2.01304 -0.87331 2.27465 0.00497 3.13981 -3.13036 0.00447 0.00104 3.13718 -3.13264 0.00349 0.00858 -3.14139 -3.12830 0.00491 -0.00534 -3.14017 3.13370 -0.00112 -0.00931 3.13774 3.13146 -0.00468 -0.00062 -3.13384 3.12833 -0.00490 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000108 0.000015 0.006063 0.001030 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.946051e-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 1 1 2 2 3 4 4 4 5 5 6 6 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 23 24 4 8 25 45 25 5 6 7 9 12 10 13 11 14 15 26 27 16 28 17 29 18 30 19 31 20 32 21 33 25 34 35 22 36 23 37 24 38 22 39 23 40 24 41 42 43 44 1.969 1.8962 1.4044 0.996 1.2511 1.5497 1.5497 1.5379 1.4234 1.4144 1.42 1.4186 1.418 1.4238 1.536 1.1024 1.1007 1.4094 1.0959 1.4107 1.0956 1.4155 1.0945 1.4148 1.0949 1.413 1.0947 1.4086 1.0949 1.5163 1.1058 1.1056 1.4153 1.0959 1.4142 1.0958 1.4111 1.0957 1.4111 1.0959 1.4123 1.096 1.417 1.0958 1.0957 1.0957 1.0956 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 4 25 1 1 1 5 5 6 4 4 9 4 4 10 4 4 11 1 1 1 15 15 26 5 5 16 6 6 17 7 7 18 5 5 19 6 6 20 7 7 21 8 8 8 25 25 34 9 9 22 10 10 23 11 11 24 12 12 22 13 13 23 14 14 24 16 16 19 17 17 20 18 18 21 2 2 3 1 2 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 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 8 45 5 6 7 6 7 7 9 12 12 10 13 13 11 14 14 15 26 27 26 27 27 16 28 28 17 29 29 18 30 30 19 31 31 20 32 32 21 33 33 25 34 35 34 35 35 22 36 36 23 37 37 24 38 38 22 39 39 23 40 40 24 41 41 19 42 42 20 43 43 21 44 44 3 15 15 102.0351 109.0336 112.0223 104.4471 105.2746 106.9976 113.5857 114.2219 117.9472 123.7708 118.2164 119.902 121.5049 118.3119 122.0906 119.668 118.0373 111.7475 106.0951 108.2757 111.4367 111.3686 107.6709 120.9855 119.6766 119.3344 120.9094 119.4862 119.6038 120.9507 119.8911 119.1579 120.8948 119.181 119.9115 120.8122 119.9193 119.2683 121.1209 119.1234 119.7377 111.9811 110.6938 111.4575 108.1562 108.5001 105.8016 120.2799 119.6164 120.1028 120.3221 119.6157 120.0606 120.4115 119.4368 120.1512 120.4342 119.4661 120.0996 120.3929 119.5216 120.0855 120.2824 119.6513 120.0624 119.1856 120.3573 120.4559 119.2345 120.3852 120.3796 119.1879 120.4524 120.3581 121.8156 111.0073 127.1761 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 8 4 4 4 45 45 1 1 6 6 7 7 1 1 5 5 7 7 1 1 5 5 6 6 4 4 12 12 4 4 9 9 4 4 13 13 4 4 10 10 4 4 14 14 4 4 11 11 1 1 1 26 26 26 27 27 27 5 5 28 28 6 6 29 29 7 7 30 30 5 5 31 31 6 6 32 32 7 7 33 33 8 8 34 34 35 35 9 9 36 36 10 10 37 37 11 11 38 38 12 12 39 39 13 13 40 40 14 14 41 1 1 1 1 1 1 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 4 4 4 8 8 8 25 25 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 12 12 12 12 10 10 10 10 13 13 13 13 11 11 11 11 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 25 25 25 25 25 25 22 22 22 22 23 23 23 23 24 24 24 24 22 22 22 22 23 23 23 23 24 24 24 5 6 7 15 26 27 3 15 9 12 9 12 9 12 10 13 10 13 10 13 11 14 11 14 11 14 16 28 16 28 19 31 19 31 17 29 17 29 20 32 20 32 18 30 18 30 21 33 21 33 25 34 35 25 34 35 25 34 35 22 36 22 36 23 37 23 37 24 38 24 38 22 39 22 39 23 40 23 40 24 41 24 41 2 3 2 3 2 3 19 42 19 42 20 43 20 43 21 44 21 44 16 42 16 42 17 43 17 43 18 44 18 69.7417 -174.8007 -54.1675 103.7371 -134.6194 -19.2783 0.7371 -178.918 -178.7777 4.2267 67.3276 -109.6681 -59.6553 123.349 -46.0222 140.1712 72.9021 -100.9045 -160.492 25.7014 106.587 -68.1177 -16.3257 168.9697 -139.4313 45.8641 -177.8007 1.5223 -0.6348 178.6882 177.5955 -1.1105 0.6074 -178.0986 -175.5805 4.1284 -1.5777 178.1312 175.0024 -5.1518 1.1005 -179.0537 -175.4733 4.708 -0.686 179.4953 176.0632 -2.3864 1.1454 -177.3042 178.5909 -60.633 56.834 60.0828 -179.1411 -61.6741 -60.1693 60.6068 178.0738 0.1995 179.8356 -179.1257 0.5104 1.018 -179.4358 -178.6905 0.8556 -0.1205 179.6122 179.6995 -0.5678 -0.1467 180.0017 178.5499 -1.3016 -0.0614 179.9878 -179.9083 0.1409 -0.7987 179.917 177.6415 -1.6428 -173.2993 7.0685 64.4645 -115.1677 -49.8608 130.507 0.2744 179.8856 -179.3599 0.2513 0.0536 179.7489 -179.4905 0.2048 0.4886 -179.9864 -179.2421 0.2829 -0.3015 -179.9122 179.5491 -0.0617 -0.527 179.7777 179.4235 -0.2718 -0.0343 -179.5598 179.247 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 328.29919999999976 AuxInfo=1/0/N:22,23,24,16,19,17,20,18,21,9,12,10,13,11,14,15,8,5,6,7,25,4,2,3,1/E:(1,2,3)(4,5,6,7,8,9)(10,11,12,13,14,15)(18,19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.3,19.3,20.3,21.3,24.1/rA:45SOO1CC3C3C3CC3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s4;s1;s5;s6;s7;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s16s19;s17s20;s18s21;s2s3s15;s8;s8;s9;s10;s11;s12;s13;s14;s15;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.068506 0.000000 4.674706 2.236635 0.000000 1.857873 6.158778 5.656662 0.000000 2.748249 6.980282 6.002930 1.514743 0.000000 2.594512 7.175022 6.958162 1.520917 2.521109 0.000000 2.729906 5.621589 5.341782 1.512341 2.542174 2.526540 0.000000 1.815932 3.691408 2.883564 2.989248 3.508480 4.189167 3.204909 0.000000 3.849080 8.367607 7.378152 2.538525 1.404312 2.832207 3.611487 4.849231 0.000000 2.871574 7.786551 7.532633 2.534833 3.161633 1.406645 3.812484 4.658053 3.177264 0.000000 3.898015 6.140526 5.599773 2.548116 2.888593 3.630019 1.401487 3.960986 3.836421 4.935207 0.000000 3.221332 6.620197 5.255275 2.539768 1.405898 3.830622 3.149084 3.237650 2.414199 4.414906 3.121779 0.000000 3.797150 7.831899 7.853718 2.546192 3.544746 1.403652 2.871539 5.255403 3.663083 2.422352 3.798257 4.856803 0.000000 3.095902 5.069106 5.366427 2.520099 3.840295 3.069015 1.408654 3.511456 4.880674 4.280818 2.419456 4.440156 3.103517 0.000000 2.730000 2.351975 2.466535 3.882268 4.743802 4.910723 3.635405 1.518128 6.100664 5.489699 4.424066 4.583229 5.726456 3.354827 0.000000 4.963826 9.274248 8.011976 3.826122 2.435377 4.222680 4.795677 5.715287 1.398349 4.409393 4.748810 2.787357 5.013651 6.137863 7.079284 0.000000 4.150244 8.880941 8.814719 3.822026 4.454839 2.431298 4.934852 5.962546 4.209536 1.397447 6.050413 5.758918 2.792892 5.209478 6.657709 5.348556 0.000000 4.984252 6.132682 5.834587 3.830312 4.284382 4.793997 2.431205 4.781813 5.200520 6.153532 1.399611 4.373890 4.702134 2.790783 4.869579 6.049209 7.183811 0.000000 4.492639 7.733160 6.112603 3.826114 2.436649 4.946779 4.457638 4.429368 2.790713 5.368353 4.193770 1.395698 5.941025 5.792966 5.821234 2.413657 6.635217 5.356439 0.000000 4.838562 8.925970 9.093424 3.830432 4.732050 2.430838 4.253768 6.441902 4.582415 2.794904 5.167609 6.101996 1.397497 4.301705 6.858367 5.850569 2.416238 5.991712 7.102658 0.000000 4.384281 5.063993 5.613097 3.809281 4.972567 4.381846 2.434446 4.416643 6.008278 5.639329 2.794084 5.391525 4.158833 1.394782 3.926054 7.186976 6.488522 2.416054 6.679577 5.260932 0.000000 5.232164 9.000329 7.465337 4.335541 2.820810 5.110144 5.147508 5.547576 2.424959 5.370588 4.906830 2.422618 6.012524 6.530181 6.966370 1.396600 6.465012 6.126135 1.398539 7.001897 7.485651 0.000000 4.983832 9.403175 9.524950 4.333366 5.109464 2.812548 5.117077 6.744896 4.820665 2.425343 6.152370 6.489291 2.423948 5.221721 7.266821 6.006819 1.397991 7.120325 7.411434 1.397577 6.330960 7.209766 0.000000 5.185948 5.617636 5.838160 4.327046 5.155889 5.105035 2.815007 4.978319 6.147069 6.455084 2.425201 5.367236 4.860281 2.422821 4.651717 7.154541 7.379376 1.395881 6.497245 6.040446 1.399897 7.316507 7.205925 0.000000 4.091908 1.379586 1.207763 5.169819 5.808111 6.330743 4.789158 2.486333 7.200220 6.923427 5.270556 5.332087 7.139642 4.555655 1.499397 8.021424 8.127271 5.487561 6.396611 8.316129 4.807964 7.678836 8.758005 5.269175 0.000000 2.387702 3.970456 2.840397 3.781529 4.032540 4.901355 4.235446 1.111490 5.272004 5.111273 4.937806 3.578709 6.094804 4.604062 2.183435 5.967964 6.401556 5.802781 4.540344 7.212045 5.521170 5.663112 7.346037 6.060302 2.727520 0.000000 2.453905 4.078474 2.864721 2.947842 3.140194 4.377265 2.945852 1.113749 4.524685 5.039883 3.318286 2.549115 5.372434 3.553399 2.186769 5.254174 6.403985 4.125018 3.691603 6.670135 4.316049 4.923985 7.114242 4.563391 2.785071 1.776930 0.000000 4.145787 8.870345 8.104712 2.759205 2.173397 2.441936 3.841352 5.434774 1.091266 2.676493 4.233098 3.412477 3.036413 4.946351 6.564390 2.147684 3.438898 5.543991 3.881663 3.720333 6.101855 3.403574 3.901692 6.360780 7.792074 5.925902 5.252954 0.000000 2.606513 7.625294 7.171373 2.754591 3.073166 2.180884 4.198706 4.307722 3.161054 1.093024 5.283738 4.110674 3.421719 4.779239 5.316343 4.211581 2.148951 6.573275 4.962047 3.887146 6.172027 5.007656 3.405963 6.954686 6.668987 4.538400 4.745134 2.944892 0.000000 4.255697 6.853969 5.990062 2.779742 2.513664 3.894528 2.171675 4.326905 3.272383 5.085384 1.091290 2.570784 4.190270 3.417081 5.070887 3.941325 6.233406 2.150496 3.383680 5.527832 3.884935 3.997881 6.425301 3.404747 5.844285 5.157357 3.537480 3.832191 5.331623 0.000000 3.035921 5.626444 4.190931 2.757007 2.174678 4.227019 3.016450 2.480008 3.413538 4.900112 2.990740 1.094714 5.235528 4.126978 3.738910 3.881715 6.286415 4.057089 2.149236 6.550406 4.952527 3.406006 7.002799 4.924888 4.323366 2.871387 1.586016 4.330224 4.590336 2.700306 0.000000 4.210536 7.687938 7.747428 2.764036 3.746476 2.170791 2.509184 5.384960 3.998941 3.417110 3.176768 4.920161 1.090967 2.675462 5.727322 5.293454 3.883658 3.863807 6.019271 2.151355 3.461637 6.183099 3.405815 3.992902 7.047160 6.336986 5.346036 3.523970 4.334664 3.680903 5.204662 0.000000 2.823644 5.050644 5.592933 2.717492 4.202381 2.887802 2.171260 3.555031 5.181601 3.863275 3.412441 4.932925 2.983626 1.093016 3.286236 6.512912 4.664085 3.883542 6.315480 3.974240 2.154928 7.002336 4.712990 3.409960 4.644789 4.560833 3.916615 5.123531 4.378895 4.326541 4.655430 2.873135 0.000000 2.988942 2.643504 3.134260 3.678800 4.723374 4.649334 3.044810 2.188734 6.062669 5.459556 3.803176 4.723964 5.220913 2.480795 1.117910 7.135782 6.567572 4.049290 6.038602 6.375972 2.847838 7.132241 6.970609 3.637151 2.139974 3.120144 2.546292 6.436041 5.505379 4.624532 3.933063 5.053863 2.551866 0.000000 2.865768 2.542702 3.209405 4.308322 5.318807 5.053484 4.242082 2.190609 6.592731 5.432731 5.237862 5.343078 5.860031 3.752950 1.115798 7.646308 6.461873 5.717938 6.597285 6.829750 4.400679 7.653347 7.094896 5.354933 2.148591 2.599107 3.122961 6.932773 5.250600 5.928283 4.612791 5.997426 3.349077 1.762696 0.000000 5.866592 10.329347 9.094675 4.693047 3.417724 4.820493 5.681308 6.748982 2.155609 4.859051 5.632060 3.876506 5.466957 6.988656 8.105075 1.089180 5.567800 6.896663 3.403027 6.098260 8.038084 2.158499 6.154191 8.004032 9.087827 6.983307 6.330160 2.460809 4.719426 4.816471 4.970833 5.800441 7.323651 8.141061 8.622995 0.000000 4.746757 9.483167 9.388590 4.688922 5.184529 3.415745 5.903234 6.546064 4.856823 2.155298 7.032986 6.409666 3.882035 6.180067 7.282823 5.842719 1.089152 8.204884 7.183375 3.404450 7.483712 6.940081 2.159242 8.408457 8.726049 6.831867 7.067261 4.128090 2.462730 7.166306 6.958988 4.972785 5.567753 7.317535 6.990918 5.967296 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1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S 0.74105 1.22733 0.97802 1.00745 1.06805 0.85580 1.78896 1.81205 1.79554 0.21239 0.20887 0.21215 0.57988 0.87349 0.65410 0.30347 0.91875 0.51708 1.13231 0.85944 0.95056 0.87546 1.06532 1.15784 1.24327 0.27264 0.37975 0.48343 1.13245 0.85924 0.97437 0.82916 1.20696 1.15496 1.05043 0.32867 0.34796 0.32621 1.17430 0.81357 0.69322 0.92515 0.85883 0.90186 0.84776 0.15572 0.18668 0.11199 1.17436 0.81374 0.75259 0.36188 0.92811 0.85843 0.81341 -0.22606 -0.04974 0.06661 1.17435 0.81377 0.75076 0.38282 0.86694 0.88554 0.84870 -0.10202 -0.07694 0.04483 1.17435 0.81376 0.75119 0.38124 0.79114 0.89088 0.92007 0.21540 -0.13206 -0.24049 1.17425 0.81417 0.71374 0.78749 0.83055 0.90518 0.94236 0.12088 0.16097 0.22356 1.17435 0.81393 0.75309 0.55623 0.94000 0.87238 0.81945 0.21461 0.09968 0.15264 1.17434 0.81395 0.75196 0.52581 0.90393 0.88830 0.84111 0.07335 0.21806 0.12999 1.17435 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AuxInfo=1/0/N:22,23,24,16,19,17,20,18,21,9,12,10,13,11,14,15,8,5,6,7,25,4,2,3,1/E:(1,2,3)(4,5,6,7,8,9)(10,11,12,13,14,15)(18,19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.3,19.3,20.3,21.3,24.1/rA:45SOO1CC3C3C3CC3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s4;s1;s5;s6;s7;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s16s19;s17s20;s18s21;s2s3s15;s8;s8;s9;s10;s11;s12;s13;s14;s15;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.250527 0.000000 4.765025 2.321646 0.000000 1.969041 6.190701 5.536669 0.000000 2.926931 6.921937 5.757347 1.549669 0.000000 2.793053 7.446740 7.006793 1.549671 2.491387 0.000000 2.799632 5.486888 5.131660 1.537937 2.583396 2.592745 0.000000 1.896180 3.766883 2.882893 3.004934 3.511972 4.336180 3.176389 0.000000 4.270221 7.909496 6.719603 2.548521 1.423375 3.077067 3.130135 4.779013 0.000000 3.073674 8.198493 7.690483 2.571387 3.160101 1.420032 3.883432 4.852989 3.877281 0.000000 3.774915 5.311674 4.678613 2.587074 2.942986 3.819322 1.417965 3.475092 3.169732 5.092106 0.000000 3.143971 7.045331 5.553478 2.615115 1.414411 3.539720 3.728398 3.438893 2.435217 3.755557 3.940328 0.000000 4.047414 8.187614 7.938567 2.590640 3.444814 1.418579 2.985084 5.456707 3.511543 2.437135 4.119070 4.691708 0.000000 3.318481 5.416786 5.662450 2.561276 3.897676 3.062403 1.423794 3.843316 4.411307 4.314601 2.436340 5.028321 3.096896 0.000000 2.848340 2.407993 2.481341 3.913992 4.732727 5.149342 3.544828 1.535991 5.870293 5.817745 3.768010 4.897468 6.050355 3.714760 0.000000 5.385295 8.854199 7.385194 3.860913 2.465364 4.352224 4.466143 5.709301 1.409410 4.911624 4.258614 2.817996 4.776542 5.787164 6.908458 0.000000 4.407458 9.473949 9.079468 3.875822 4.402717 2.462638 5.042291 6.233940 4.849682 1.410693 6.276719 5.009498 2.817937 5.273917 7.121950 5.771423 0.000000 4.873332 5.093881 4.838412 3.886459 4.355646 4.991426 2.465554 4.332744 4.443089 6.325018 1.415536 5.317882 5.053269 2.815588 4.151525 5.438146 7.441109 0.000000 4.546733 8.094146 6.343870 3.907928 2.461111 4.693583 4.907421 4.647606 2.814136 4.818168 4.862387 1.414766 5.703812 6.274173 6.106034 2.437666 5.908341 6.176672 0.000000 5.137925 9.469998 9.293941 3.889542 4.609181 2.462221 4.389945 6.718026 4.557735 2.816188 5.517403 5.742892 1.413032 4.339125 7.318093 5.650752 2.438329 6.396733 6.646761 0.000000 4.528516 5.214719 5.803993 3.865401 5.046265 4.431911 2.466698 4.637286 5.394226 5.710770 2.818824 6.165173 4.251940 1.408631 4.110759 6.698116 6.608834 2.439202 7.337371 5.403009 0.000000 5.506490 8.943069 7.220957 4.403508 2.855827 5.033718 5.214980 5.661801 2.449717 5.322492 5.002010 2.452641 5.748935 6.601735 7.017086 1.415303 6.255748 6.235052 1.411138 6.616954 7.575230 0.000000 5.291760 10.058176 9.810309 4.400958 5.011056 2.854191 5.255140 7.056141 5.145771 2.450385 6.462947 5.886083 2.451648 5.292061 7.792310 6.108163 1.414194 7.480054 6.746155 1.412310 6.485401 6.853756 0.000000 5.195281 5.050931 5.421294 4.394655 5.240042 5.247132 2.859130 4.856813 5.415798 6.592755 2.453039 6.294897 5.114914 2.450585 4.321547 6.557603 7.591624 1.411146 7.304269 6.353758 1.417044 7.425753 7.496625 0.000000 4.231404 1.404402 1.251065 5.146941 5.701260 6.509111 4.632893 2.530233 6.732980 7.219225 4.428632 5.707634 7.378636 4.887046 1.516332 7.604891 8.559433 4.521578 6.716162 8.698788 4.980960 7.602962 9.231025 4.808895 0.000000 2.443312 4.066218 2.896999 3.810544 4.070507 5.053687 4.217247 1.102390 5.394299 5.322722 4.471661 3.607786 6.291098 4.917554 2.193676 6.153008 6.687278 5.346980 4.667471 7.484286 5.729045 5.853890 7.662164 5.926450 2.805909 0.000000 2.473063 4.131220 2.820726 2.834395 2.971494 4.339807 2.873403 1.100701 4.078662 5.025234 2.787459 2.933930 5.374307 3.848978 2.191542 4.904484 6.430320 3.723412 4.004759 6.708679 4.576217 4.880449 7.167097 4.531790 2.804816 1.778612 0.000000 4.655307 8.124593 7.183988 2.724451 2.184367 2.979359 2.936705 5.269419 1.095862 4.014362 3.027069 3.431342 2.957868 4.015141 6.153189 2.168107 4.827809 4.126160 3.909854 3.987310 4.890777 3.437532 4.824650 4.944981 7.068913 6.032772 4.615376 0.000000 2.688654 7.939123 7.280439 2.760687 3.141020 2.179056 4.220732 4.422297 4.125222 1.095571 5.341127 3.316844 3.431881 4.790673 5.536064 5.024434 2.171934 6.636697 4.386391 3.911576 6.196920 5.143573 3.439401 7.008238 6.887999 4.685757 4.683575 4.519882 0.000000 4.027475 5.733454 4.645359 2.804382 2.550935 4.127492 2.180662 3.572951 2.646089 5.272069 1.094467 3.344180 4.575271 3.434426 4.179968 3.479381 6.498464 2.170542 4.037732 5.946370 3.913188 4.101068 6.792469 3.437011 4.677447 4.402580 2.642534 2.787947 5.400447 0.000000 2.600181 6.559929 5.115944 2.829313 2.170108 3.777460 3.990224 2.854895 3.428429 3.791774 4.352108 1.094862 5.091950 5.145233 4.383054 3.912622 5.099480 5.680727 2.178328 6.127902 6.307792 3.442112 6.140835 6.543279 5.223610 2.783681 2.649142 4.338149 3.103972 3.905017 0.000000 4.427945 7.920310 7.746301 2.801114 3.649107 2.181736 2.619227 5.540940 3.510622 3.434355 3.554558 5.021554 1.094731 2.619879 5.965827 4.804326 3.912585 4.281500 6.001273 2.169710 3.534237 5.921313 3.437028 4.278963 7.186130 6.485556 5.337637 2.721710 4.344047 4.129381 5.506542 0.000000 3.195773 5.877229 6.273516 2.744740 4.248616 2.776340 2.177962 4.157017 4.876419 3.828443 3.428413 5.327798 2.801670 1.094929 4.058880 6.283336 4.639996 3.910000 6.643795 3.843087 2.170995 7.058011 4.653661 3.440255 5.399904 5.145466 4.393069 4.499966 4.363547 4.341233 5.330010 2.622111 0.000000 3.049325 2.688030 3.136349 3.656171 4.658734 4.822272 2.907044 2.186887 5.632758 5.701076 3.147185 5.132842 5.500904 2.822324 1.105802 6.781517 6.945657 3.329325 6.375585 6.787398 3.032828 7.110862 7.426859 3.286938 2.137065 3.110149 2.549246 5.722921 5.630193 3.806034 4.813784 5.264576 3.289843 0.000000 3.027085 2.581788 3.214242 4.451978 5.427835 5.467817 4.229704 2.196358 6.647061 5.963164 4.695614 5.553793 6.389525 4.145585 1.105581 7.735103 7.181072 5.067512 6.821344 7.544844 4.569626 7.818111 7.898669 5.020029 2.141368 2.569214 3.114516 6.912411 5.634682 5.181518 4.900479 6.412970 4.224577 1.763782 0.000000 6.377231 9.688581 8.251617 4.719403 3.453210 5.062374 5.150173 6.704401 2.171210 5.675038 4.838176 3.913857 5.224399 6.393585 7.824568 1.095926 6.376317 5.859386 3.433892 5.971408 7.191950 2.181747 6.517188 6.967006 8.482607 7.198208 5.861068 2.487892 5.915175 4.092332 5.008423 5.140313 6.925796 7.607495 8.680565 0.000000 4.983266 10.137603 9.702445 4.742392 5.149968 3.450292 6.007323 6.825498 5.664968 2.172260 7.234798 5.521229 3.913711 6.258189 7.772438 6.449310 1.095811 8.437909 6.324865 3.434184 7.609142 6.758604 2.180202 8.609293 9.206332 7.133992 7.097997 5.762834 2.493473 7.397062 5.497235 5.008377 5.579229 7.710518 7.742886 7.075515 0.000000 5.734119 5.366838 4.917087 4.759126 4.963709 5.933033 3.451135 4.948148 4.906670 7.248496 2.174599 5.795921 6.002446 3.911205 4.769543 5.679287 8.385845 1.095717 6.465781 7.336317 3.436320 6.418774 8.432274 2.178350 4.823510 5.866981 4.201995 4.651853 7.511878 2.487303 6.216975 5.206386 5.005478 4.063612 5.757925 6.001145 9.373866 0.000000 5.080333 8.417657 6.524153 4.786894 3.447090 5.579437 5.820562 5.032399 3.909962 5.530889 5.762027 2.174360 6.679522 7.164214 6.525002 3.434501 6.597046 7.042062 1.095880 7.582695 8.227173 2.177925 7.556830 8.182468 7.016140 4.810304 4.476673 5.005675 4.928634 4.920190 2.499904 7.033559 7.500246 6.951237 7.183953 4.345430 6.873704 7.280440 0.000000 6.103572 10.130585 10.057103 4.761738 5.461482 3.449417 5.011669 7.599447 5.214033 3.912086 6.031043 6.672643 2.173470 4.811328 8.090169 6.254785 3.434788 6.740517 7.517244 1.095962 5.664395 7.344878 2.178897 6.584175 9.435666 8.426828 7.542389 4.471845 5.007430 6.516122 7.126317 2.488284 4.368225 7.454737 8.336295 6.413834 4.345076 7.645351 8.493296 0.000000 5.208605 5.569386 6.518865 4.730930 6.019787 5.082660 3.454258 5.419546 6.385590 6.277320 3.914546 7.139063 4.771257 2.170768 4.707198 7.715902 7.037603 3.434850 8.354567 5.740584 1.095782 8.615155 6.810862 2.182761 5.572157 6.479750 5.503400 5.826437 6.812731 5.008935 7.216951 4.088292 2.494005 3.627061 4.961277 8.187553 8.013804 4.346742 9.235651 5.889565 0.000000 6.557042 9.828977 7.984829 5.498966 3.951493 6.083414 6.277009 6.629456 3.443471 6.300333 5.968979 3.447252 6.746043 7.668587 7.991558 2.184258 7.144218 7.130648 2.181556 7.534140 8.600207 1.095666 7.726054 8.372412 8.475830 6.736766 5.822173 4.341916 6.094903 5.010674 4.348947 6.909268 8.144531 8.121965 8.808904 2.518712 7.573304 7.203437 2.516095 8.217910 9.650240 0.000000 6.330623 11.091177 10.893040 5.496417 6.058773 3.949876 6.321517 8.124282 6.112144 3.444386 7.518922 6.890659 3.445688 6.282540 8.840785 6.980076 2.183578 8.496497 7.673406 2.181820 7.414531 7.722954 1.095690 8.456859 10.294067 8.704167 8.257318 5.757770 4.344767 7.851555 7.144748 4.341395 5.596446 8.468374 8.897384 7.301192 2.517321 9.445350 8.452022 2.515832 7.653686 8.530728 0.000000 6.217678 5.298770 5.906716 5.489974 6.305279 6.311871 3.954724 5.752405 6.415016 7.659829 3.447691 7.335984 6.091594 3.444050 5.034328 7.495007 8.620179 2.181467 8.300794 7.265682 2.185777 8.377816 8.454962 1.095595 5.299920 6.789273 5.438144 5.903856 8.089552 4.341906 7.579649 5.199221 4.345540 4.004249 5.685743 7.830400 9.644983 2.516784 9.163009 7.394244 2.519689 9.284315 9.377926 0.000000 6.109005 0.996014 2.391894 6.990970 7.592980 8.311473 6.260316 4.490608 8.527473 9.079429 5.912599 7.639627 9.052871 6.268572 3.274317 9.378204 10.381581 5.592668 8.581137 10.363515 5.979420 9.407544 10.975312 5.634204 1.968947 4.676347 4.725072 8.774402 8.791438 6.235928 7.175346 8.744624 6.800541 3.582097 3.515883 10.186590 11.044579 5.685346 8.842799 11.013797 6.347461 10.230612 12.019965 5.763306 0.000000 0.2743547 0.1566750 0.1371971 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= 284 285 285 285 285 MxSgAt= 45 MxSgA2= 45. 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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= 18915 NPrTT= 95850 LenC2= 16609 LenP2D= 51666. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 298 RedAO= T EigKep= 8.03D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 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= 287 287 287 287 287 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1396.98201270855 -1397.05538681129 -0.073374102743 -1397.30584855638 -0.250461745084 -1396.25583744103 1.050011115344 -1397.29661076465 -1.040773323618 -1397.41618262978 -0.119571865133 -1397.41686780027 -0.000685170492 -1397.41714900732 -0.000281207042 -1397.41719387929 -0.000044871975 -1397.41719816303 -0.000004283741 -1397.41692563551 0.000272527526 -1397.41693490560 -0.000009270098 -1397.41693307278 0.000001832820 -1397.41693517476 -0.000002101975 -1397.41693519953 -0.000000024774 -1397.41693520036 -0.000000000825 -1397.41693520042 -0.000000000065 -1397.41693520046 -0.000000000039 -1397.41693520051 -0.000000000049 -1397.41693520 19 1.392574650220e+03 -7.867062814672e+03 2.779827432338e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 288628 IEndB= 288628 NGot= 939524096 MDV= 939341211 LenX= 939341211 LenY= 939251966 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. 3.21572906e-01 -5.01087936e-01 -2.60341689e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 16 8 8 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 1 1 0.001157860 0.014103326 0.041059363 -0.002048803 -0.026706899 0.016530333 -0.031218957 0.050730966 -0.038808712 0.004263097 -0.000364222 -0.008228274 0.005785592 -0.001629768 -0.001506109 0.001353525 -0.003656001 -0.004660013 0.002633534 0.001410680 -0.003182101 -0.019787440 0.005733579 -0.013253838 0.008237234 -0.002036440 0.001467882 0.001045951 0.008484098 0.003517137 0.001134984 0.006517949 -0.006341959 -0.009124273 -0.001980202 -0.002085232 -0.001484264 -0.004213321 -0.006234857 0.002289703 -0.003689397 0.006715998 0.003835376 -0.007484252 0.002796285 0.007525720 0.005509479 -0.002867647 0.001368661 0.006903275 0.006289309 -0.002056388 -0.001752670 -0.010171178 -0.009170774 0.001700513 -0.002362438 0.007166163 -0.006735913 -0.002114841 0.000489983 -0.007958614 0.005990768 0.000631267 0.009310792 -0.005864825 0.009625175 -0.002334402 0.004804730 -0.004112439 -0.009096068 -0.005983892 0.021388672 -0.037474418 0.028458522 0.002000994 -0.004091156 -0.002025328 -0.001762301 -0.005939708 0.012865128 0.000469584 -0.001147960 0.001261232 -0.002255303 -0.000499122 -0.000638930 0.000208115 0.001821861 0.000400227 0.003923231 0.004445326 -0.004241555 -0.001567712 -0.001036849 -0.001020815 -0.000372138 0.002004329 0.001505684 -0.004430719 0.006937981 0.001600122 -0.003349778 0.002079471 -0.005559000 0.003886438 0.002242771 -0.001115172 0.001216843 0.003144339 0.003018716 -0.000820405 -0.000264915 -0.004401611 -0.004069058 0.001077187 -0.001674283 0.002993750 -0.003441858 -0.001327055 -0.000294798 -0.003680789 0.002725251 -0.000150976 0.004345963 -0.003112645 0.004634925 -0.000652054 0.002487510 -0.001732927 -0.004256413 -0.002267396 0.000543076 0.003619529 -0.002444492 0.050730966 0.010013588 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1397.44516356901 -1397.44521433197 -0.000050762954 -1397.44521431758 0.000000014382 -1397.44521467895 -0.000000361365 -1397.44521484163 -0.000000162683 -1397.44521487466 -0.000000033025 -1397.44521487522 -0.000000000561 -1397.44521487536 -0.000000000136 -1397.44521487542 -0.000000000062 -1397.44521488 9 1.391167118264e+03 -7.806317593281e+03 2.750348317647e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 288628 IEndB= 288628 NGot= 939524096 MDV= 939341211 LenX= 939341211 LenY= 939251966 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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5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S 0.74108 1.22728 0.97886 1.00683 1.07422 0.88190 1.78803 1.81208 1.79385 0.21281 0.20921 0.21269 0.56265 0.86856 0.62721 0.32492 0.96239 0.55015 1.13238 0.85936 0.95558 0.88952 1.06833 1.13789 1.23498 0.28454 0.37512 0.47629 1.13255 0.85916 0.97785 0.85282 1.21354 1.13063 1.02948 0.38594 0.34222 0.31538 1.17448 0.81361 0.69791 0.90986 0.83179 0.88299 0.81215 0.14171 0.15986 0.15934 1.17441 0.81380 0.74922 0.41813 0.83480 0.88031 0.85994 0.03203 -0.11984 -0.13269 1.17441 0.81385 0.74978 0.41975 0.86738 0.86248 0.84408 -0.17810 -0.05865 0.02031 1.17440 0.81385 0.74906 0.42080 0.80933 0.88835 0.88035 0.15152 -0.15147 -0.14166 1.17432 0.81419 0.71455 0.79678 0.80994 0.89529 0.93531 0.14405 0.16288 0.22229 1.17437 0.81396 0.75158 0.55108 0.83140 0.91548 0.87025 0.20276 0.14861 0.09814 1.17438 0.81400 0.75221 0.55981 0.92237 0.85618 0.83716 0.08266 0.19195 0.16119 1.17437 0.81397 0.75074 0.57378 0.79212 0.94288 0.88241 0.18965 0.13181 0.14266 1.17438 0.81399 0.75203 0.55978 0.83044 0.88658 0.89874 0.21817 0.05888 0.19886 1.17437 0.81398 0.75075 0.56876 0.90689 0.85905 0.85264 0.02173 0.20960 0.24669 1.17438 0.81397 0.75137 0.55743 0.79657 0.91220 0.90629 0.22982 0.00140 0.21552 1.17423 0.81413 0.72731 0.63089 0.85855 0.90473 0.92970 0.09538 0.10957 0.19238 1.17441 0.81412 0.75387 0.53688 0.82873 0.89027 0.88804 0.18539 -0.00492 0.18279 1.17441 0.81410 0.75464 0.53443 0.90399 0.85387 0.84708 -0.00243 0.15923 0.19996 1.17441 0.81411 0.75326 0.54349 0.80004 0.91242 0.89442 0.22448 -0.03666 0.18128 1.17441 0.81411 0.75440 0.53433 0.82585 0.90793 0.87147 0.17685 0.14940 0.03549 1.17441 0.81411 0.75393 0.53513 0.91585 0.85185 0.83877 0.09894 0.15751 0.11293 1.17440 0.81412 0.75262 0.54506 0.79196 0.93459 0.88201 0.17937 0.13284 0.05097 1.17442 0.81416 0.75473 0.54382 0.81866 0.90486 0.87966 0.13105 0.11240 0.11166 1.17442 0.81415 0.75512 0.54126 0.92458 0.84072 0.83722 0.13526 0.09380 0.12829 1.17442 0.81415 0.75449 0.54693 0.79362 0.93176 0.87653 0.19411 0.09994 0.06233 1.17473 0.81396 0.81328 0.23931 0.87578 0.76703 0.76533 0.12762 0.07814 0.15292 0.50949 0.21823 0.50815 0.19350 0.51659 0.23528 0.51380 0.23935 0.51440 0.21545 0.51262 0.23427 0.51565 0.22392 0.51486 0.21027 0.50185 0.20457 0.50437 0.23518 0.51614 0.25626 0.51601 0.25888 0.51579 0.25397 0.51607 0.25738 0.51633 0.25694 0.51582 0.25339 0.51580 0.25530 0.51588 0.25513 0.51554 0.25270 0.47345 0.15156 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 S O O 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 H H 0.165280 -0.413996 -0.239570 -0.583694 0.489896 0.484706 0.405471 -0.669600 -0.357624 -0.351904 -0.394389 -0.391865 -0.404476 -0.358936 -0.436878 -0.249572 -0.239291 -0.261234 -0.244224 -0.253445 -0.257943 -0.245409 -0.244819 -0.248269 0.191905 0.272282 0.298348 0.248130 0.246850 0.270153 0.253108 0.260433 0.274864 0.293586 0.260454 0.227603 0.225107 0.230237 0.226549 0.226732 0.230787 0.228903 0.228992 0.231765 0.374995 0.00000 2.61324857e-01 -4.41699547e-01 -3.09624923e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.6642 -1.1227 -0.7870 1.5235 -146.0114 -141.5580 -149.1865 4.7379 -1.1322 2.7104 -0.4261 4.0273 -3.6012 4.7379 -1.1322 2.7104 39.3205 -15.0651 -67.0173 -14.1615 -63.7009 19.2350 21.3317 15.8041 -35.5893 -11.2626 -5261.0672 -3355.2964 -2182.8659 -305.6931 -170.2604 -661.6788 119.7212 -184.8746 162.7661 -1530.2814 -1294.1456 -901.3187 140.9103 -6.9854 -134.2108 0 -1397.4452149 8.712E-9 2.968E-5 -0.3168172,2.9942091,-2.6773919,3.5224777,-0.8417835,2.0151452 C01 [X(C22H20O2S1)] 0.2613249 -0.4416995 -0.3096249 @ 0.000092327 -0.000009974 -0.000064521 0.000015518 0.000021549 -0.000008461 -0.000020166 0.000062514 -0.000044288 -0.000134697 0.000039591 0.000146330 0.000007242 -0.000019190 -0.000053554 0.000008429 0.000011358 0.000042351 -0.000016636 -0.000015173 -0.000096023 -0.000062073 0.000021872 -0.000042023 0.000005242 -0.000012852 0.000005331 -0.000023777 -0.000016409 -0.000035372 0.000039999 0.000047850 0.000037825 -0.000011158 0.000014377 0.000010164 0.000047622 -0.000004303 -0.000014372 0.000012337 -0.000022924 0.000020244 0.000041967 -0.000028835 0.000013621 0.000011449 0.000009466 -0.000006063 0.000039919 -0.000001929 0.000006938 -0.000011950 -0.000038004 -0.000000585 -0.000004314 0.000000336 0.000018503 -0.000026025 -0.000017708 -0.000030561 0.000014961 0.000006612 0.000028440 0.000002568 0.000000954 0.000003293 0.000002109 0.000018669 0.000030169 -0.000020639 0.000009497 -0.000035609 -0.000017942 -0.000088816 0.000043412 0.000007289 -0.000017415 0.000017696 0.000017839 0.000004856 0.000000766 0.000002920 -0.000006114 0.000002108 0.000009378 0.000005708 0.000007290 -0.000012295 0.000005643 0.000000516 0.000003011 0.000002218 0.000003039 0.000001618 0.000001505 -0.000002185 -0.000012909 -0.000002259 0.000001875 -0.000013126 -0.000000003 0.000007562 0.000006153 0.000011544 -0.000003804 0.000003286 0.000001106 -0.000001329 -0.000002101 0.000000967 0.000004884 -0.000002156 0.000007346 -0.000005529 -0.000003429 0.000002896 -0.000001401 0.000003989 -0.000001956 -0.000000821 -0.000003473 -0.000006150 -0.000003034 -0.000005463 0.000005181 -0.000001414 0.000003957 -0.000000343 0.000000977 0.000000307 -0.000004459 -0.000001009 0.000002894 0.000001199 -0.000001378 328.29919999999976 AuxInfo=1/0/N:22,23,24,16,19,17,20,18,21,9,12,10,13,11,14,15,8,5,6,7,25,4,2,3,1/E:(1,2,3)(4,5,6,7,8,9)(10,11,12,13,14,15)(18,19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.3,19.3,20.3,21.3,24.1/rA:45SOO1CC3C3C3CC3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s4;s1;s5;s6;s7;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s16s19;s17s20;s18s21;s2s3s15;s8;s8;s9;s10;s11;s12;s13;s14;s15;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000262767 EM64L-G09RevD.01 7-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C22H20O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 328.29919999999976 0 1 AuxInfo=1/0/N:22,23,24,16,19,17,20,18,21,9,12,10,13,11,14,15,8,5,6,7,25,4,2,3,1/E:(1,2,3)(4,5,6,7,8,9)(10,11,12,13,14,15)(18,19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.3,19.3,20.3,21.3,24.1/rA:45SOO1CC3C3C3CC3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s4;s1;s5;s6;s7;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s16s19;s17s20;s18s21;s2s3s15;s8;s8;s9;s10;s11;s12;s13;s14;s15;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8247.inp" -scrdir="/scratch/" chk=000262767-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000262767 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 32 16 16 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 1 1 31.9720718 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 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 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000213 0.000069 0.072932 0.025795 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.831988e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2267.3569766997 298 692 298 92 92 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 45 45 45 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 0 328.29919999999976 AuxInfo=1/0/N:22,23,24,16,19,17,20,18,21,9,12,10,13,11,14,15,8,5,6,7,25,4,2,3,1/E:(1,2,3)(4,5,6,7,8,9)(10,11,12,13,14,15)(18,19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.3,19.3,20.3,21.3,24.1/rA:45SOO1CC3C3C3CC3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s4;s1;s5;s6;s7;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s16s19;s17s20;s18s21;s2s3s15;s8;s8;s9;s10;s11;s12;s13;s14;s15;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.250528 0.000000 4.765026 2.321646 0.000000 1.969041 6.190702 5.536669 0.000000 2.926931 6.921937 5.757347 1.549669 0.000000 2.793053 7.446740 7.006793 1.549671 2.491387 0.000000 2.799631 5.486888 5.131660 1.537937 2.583396 2.592745 0.000000 1.896180 3.766883 2.882893 3.004935 3.511973 4.336180 3.176388 0.000000 4.270222 7.909496 6.719603 2.548521 1.423375 3.077068 3.130135 4.779013 0.000000 3.073674 8.198493 7.690482 2.571387 3.160101 1.420031 3.883432 4.852989 3.877281 0.000000 3.774915 5.311674 4.678613 2.587074 2.942986 3.819322 1.417965 3.475091 3.169732 5.092106 0.000000 3.143972 7.045332 5.553478 2.615115 1.414410 3.539720 3.728398 3.438893 2.435217 3.755556 3.940328 0.000000 4.047413 8.187614 7.938567 2.590640 3.444814 1.418578 2.985084 5.456707 3.511543 2.437135 4.119070 4.691708 0.000000 3.318480 5.416787 5.662450 2.561276 3.897676 3.062403 1.423794 3.843316 4.411306 4.314600 2.436341 5.028321 3.096896 0.000000 2.848340 2.407994 2.481341 3.913992 4.732727 5.149342 3.544828 1.535991 5.870293 5.817744 3.768010 4.897468 6.050355 3.714760 0.000000 5.385295 8.854200 7.385194 3.860913 2.465364 4.352225 4.466144 5.709301 1.409411 4.911624 4.258615 2.817996 4.776542 5.787164 6.908458 0.000000 4.407458 9.473949 9.079468 3.875822 4.402717 2.462638 5.042291 6.233940 4.849683 1.410693 6.276718 5.009497 2.817937 5.273917 7.121950 5.771423 0.000000 4.873331 5.093880 4.838412 3.886459 4.355646 4.991426 2.465554 4.332744 4.443088 6.325018 1.415536 5.317882 5.053269 2.815588 4.151525 5.438147 7.441109 0.000000 4.546734 8.094145 6.343869 3.907927 2.461110 4.693583 4.907420 4.647606 2.814136 4.818167 4.862386 1.414766 5.703812 6.274173 6.106034 2.437666 5.908341 6.176672 0.000000 5.137924 9.469998 9.293940 3.889542 4.609180 2.462221 4.389945 6.718026 4.557735 2.816188 5.517403 5.742891 1.413031 4.339124 7.318093 5.650752 2.438329 6.396732 6.646761 0.000000 4.528515 5.214719 5.803993 3.865400 5.046265 4.431910 2.466698 4.637286 5.394225 5.710769 2.818823 6.165172 4.251940 1.408631 4.110760 6.698116 6.608833 2.439202 7.337370 5.403008 0.000000 5.506490 8.943069 7.220956 4.403507 2.855827 5.033718 5.214980 5.661801 2.449717 5.322492 5.002010 2.452641 5.748934 6.601735 7.017086 1.415302 6.255748 6.235051 1.411138 6.616953 7.575229 0.000000 5.291760 10.058176 9.810309 4.400958 5.011056 2.854191 5.255140 7.056141 5.145771 2.450386 6.462947 5.886083 2.451648 5.292061 7.792310 6.108163 1.414195 7.480054 6.746156 1.412310 6.485400 6.853756 0.000000 5.195281 5.050932 5.421294 4.394655 5.240043 5.247132 2.859130 4.856813 5.415798 6.592755 2.453039 6.294897 5.114914 2.450586 4.321548 6.557603 7.591625 1.411145 7.304268 6.353758 1.417044 7.425752 7.496625 0.000000 4.231404 1.404402 1.251066 5.146941 5.701260 6.509110 4.632892 2.530232 6.732980 7.219224 4.428631 5.707634 7.378635 4.887045 1.516332 7.604891 8.559432 4.521578 6.716162 8.698787 4.980960 7.602962 9.231025 4.808895 0.000000 2.443313 4.066218 2.896998 3.810544 4.070508 5.053688 4.217246 1.102390 5.394299 5.322722 4.471660 3.607787 6.291097 4.917553 2.193675 6.153009 6.687279 5.346980 4.667471 7.484286 5.729045 5.853890 7.662164 5.926449 2.805908 0.000000 2.473064 4.131220 2.820726 2.834396 2.971495 4.339808 2.873403 1.100701 4.078662 5.025234 2.787459 2.933930 5.374307 3.848978 2.191542 4.904485 6.430320 3.723412 4.004758 6.708679 4.576217 4.880449 7.167097 4.531790 2.804815 1.778611 0.000000 4.655307 8.124593 7.183988 2.724451 2.184367 2.979359 2.936705 5.269419 1.095861 4.014362 3.027069 3.431342 2.957868 4.015141 6.153189 2.168108 4.827809 4.126160 3.909854 3.987310 4.890777 3.437531 4.824651 4.944980 7.068913 6.032772 4.615377 0.000000 2.688654 7.939124 7.280439 2.760688 3.141021 2.179055 4.220732 4.422297 4.125223 1.095570 5.341128 3.316845 3.431881 4.790673 5.536064 5.024435 2.171933 6.636697 4.386392 3.911575 6.196920 5.143574 3.439401 7.008238 6.887999 4.685758 4.683576 4.519883 0.000000 4.027475 5.733454 4.645359 2.804382 2.550935 4.127493 2.180662 3.572951 2.646089 5.272069 1.094467 3.344180 4.575271 3.434427 4.179968 3.479382 6.498464 2.170542 4.037732 5.946370 3.913188 4.101068 6.792469 3.437011 4.677447 4.402580 2.642534 2.787947 5.400448 0.000000 2.600181 6.559929 5.115944 2.829313 2.170108 3.777460 3.990224 2.854896 3.428430 3.791774 4.352108 1.094862 5.091950 5.145233 4.383054 3.912622 5.099480 5.680727 2.178328 6.127902 6.307792 3.442112 6.140835 6.543279 5.223610 2.783681 2.649143 4.338150 3.103973 3.905017 0.000000 4.427945 7.920310 7.746301 2.801114 3.649108 2.181737 2.619227 5.540941 3.510622 3.434355 3.554559 5.021554 1.094731 2.619880 5.965827 4.804326 3.912585 4.281500 6.001273 2.169710 3.534237 5.921313 3.437028 4.278963 7.186130 6.485556 5.337637 2.721710 4.344047 4.129381 5.506542 0.000000 3.195773 5.877229 6.273516 2.744741 4.248616 2.776340 2.177961 4.157017 4.876419 3.828443 3.428413 5.327798 2.801670 1.094928 4.058880 6.283337 4.639996 3.910000 6.643794 3.843087 2.170994 7.058010 4.653661 3.440255 5.399903 5.145465 4.393069 4.499966 4.363547 4.341233 5.330010 2.622111 0.000000 3.049324 2.688030 3.136349 3.656171 4.658734 4.822271 2.907044 2.186887 5.632758 5.701075 3.147184 5.132842 5.500904 2.822324 1.105802 6.781517 6.945657 3.329325 6.375584 6.787397 3.032829 7.110862 7.426859 3.286938 2.137065 3.110148 2.549245 5.722921 5.630193 3.806034 4.813783 5.264576 3.289843 0.000000 3.027085 2.581789 3.214242 4.451979 5.427836 5.467818 4.229704 2.196359 6.647061 5.963164 4.695614 5.553793 6.389525 4.145585 1.105581 7.735104 7.181072 5.067512 6.821344 7.544844 4.569627 7.818111 7.898669 5.020030 2.141368 2.569214 3.114516 6.912411 5.634682 5.181518 4.900479 6.412971 4.224577 1.763782 0.000000 6.377231 9.688581 8.251617 4.719403 3.453210 5.062375 5.150173 6.704402 2.171210 5.675038 4.838176 3.913857 5.224399 6.393586 7.824569 1.095926 6.376317 5.859386 3.433892 5.971408 7.191950 2.181746 6.517188 6.967006 8.482607 7.198208 5.861069 2.487892 5.915176 4.092332 5.008423 5.140313 6.925796 7.607495 8.680565 0.000000 4.983265 10.137602 9.702444 4.742391 5.149967 3.450291 6.007322 6.825498 5.664968 2.172260 7.234797 5.521228 3.913710 6.258188 7.772437 6.449309 1.095811 8.437908 6.324865 3.434183 7.609141 6.758603 2.180202 8.609293 9.206331 7.133992 7.097997 5.762834 2.493472 7.397061 5.497235 5.008376 5.579228 7.710517 7.742886 7.075515 0.000000 5.734120 5.366838 4.917087 4.759126 4.963709 5.933033 3.451136 4.948148 4.906669 7.248496 2.174600 5.795921 6.002447 3.911206 4.769543 5.679287 8.385845 1.095718 6.465780 7.336317 3.436321 6.418774 8.432274 2.178350 4.823510 5.866980 4.201995 4.651853 7.511879 2.487303 6.216975 5.206387 5.005479 4.063613 5.757925 6.001146 9.373866 0.000000 5.080333 8.417657 6.524152 4.786894 3.447090 5.579437 5.820561 5.032398 3.909963 5.530889 5.762027 2.174360 6.679521 7.164214 6.525002 3.434501 6.597046 7.042061 1.095881 7.582695 8.227172 2.177925 7.556830 8.182468 7.016140 4.810304 4.476673 5.005675 4.928635 4.920190 2.499903 7.033559 7.500246 6.951236 7.183953 4.345430 6.873704 7.280440 0.000000 6.103572 10.130586 10.057103 4.761738 5.461482 3.449417 5.011670 7.599447 5.214033 3.912086 6.031044 6.672642 2.173470 4.811328 8.090169 6.254786 3.434788 6.740517 7.517244 1.095963 5.664395 7.344878 2.178896 6.584175 9.435666 8.426829 7.542390 4.471846 5.007429 6.516123 7.126317 2.488284 4.368226 7.454737 8.336296 6.413835 4.345075 7.645352 8.493296 0.000000 5.208605 5.569386 6.518865 4.730931 6.019788 5.082661 3.454259 5.419546 6.385590 6.277321 3.914546 7.139063 4.771257 2.170769 4.707199 7.715903 7.037604 3.434850 8.354567 5.740585 1.095782 8.615155 6.810862 2.182761 5.572156 6.479750 5.503401 5.826437 6.812731 5.008935 7.216951 4.088293 2.494005 3.627061 4.961278 8.187553 8.013804 4.346742 9.235651 5.889566 0.000000 6.557042 9.828977 7.984828 5.498966 3.951492 6.083414 6.277009 6.629456 3.443471 6.300332 5.968979 3.447251 6.746042 7.668587 7.991558 2.184258 7.144217 7.130648 2.181556 7.534140 8.600207 1.095666 7.726055 8.372411 8.475830 6.736766 5.822173 4.341916 6.094904 5.010673 4.348947 6.909268 8.144531 8.121964 8.808904 2.518712 7.573304 7.203437 2.516095 8.217911 9.650240 0.000000 6.330622 11.091177 10.893040 5.496416 6.058773 3.949875 6.321516 8.124282 6.112144 3.444386 7.518922 6.890658 3.445688 6.282539 8.840784 6.980076 2.183577 8.496497 7.673406 2.181819 7.414531 7.722953 1.095690 8.456859 10.294066 8.704167 8.257318 5.757770 4.344766 7.851554 7.144747 4.341395 5.596446 8.468374 8.897384 7.301192 2.517321 9.445351 8.452021 2.515832 7.653686 8.530728 0.000000 6.217677 5.298770 5.906717 5.489973 6.305279 6.311871 3.954724 5.752404 6.415015 7.659829 3.447691 7.335983 6.091594 3.444050 5.034328 7.495007 8.620179 2.181466 8.300793 7.265681 2.185777 8.377815 8.454961 1.095594 5.299920 6.789272 5.438144 5.903855 8.089552 4.341906 7.579648 5.199221 4.345540 4.004249 5.685743 7.830400 9.644982 2.516784 9.163009 7.394244 2.519688 9.284315 9.377926 0.000000 6.109005 0.996014 2.391895 6.990970 7.592981 8.311473 6.260316 4.490608 8.527473 9.079428 5.912599 7.639628 9.052872 6.268572 3.274317 9.378205 10.381582 5.592668 8.581137 10.363515 5.979420 9.407544 10.975312 5.634204 1.968948 4.676347 4.725072 8.774402 8.791439 6.235928 7.175346 8.744624 6.800540 3.582098 3.515883 10.186591 11.044579 5.685346 8.842799 11.013798 6.347460 10.230611 12.019965 5.763306 0.000000 C22H20O2S 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 0 328.29919999999976 AuxInfo=1/0/N:22,23,24,16,19,17,20,18,21,9,12,10,13,11,14,15,8,5,6,7,25,4,2,3,1/E:(1,2,3)(4,5,6,7,8,9)(10,11,12,13,14,15)(18,19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.3,19.3,20.3,21.3,24.1/rA:45SOO1CC3C3C3CC3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s4;s1;s5;s6;s7;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s16s19;s17s20;s18s21;s2s3s15;s8;s8;s9;s10;s11;s12;s13;s14;s15;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2743547 0.1566750 0.1371971 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= 18915 NPrTT= 95850 LenC2= 16609 LenP2D= 51666. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 298 RedAO= T EigKep= 8.03D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 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= 286 287 287 287 287 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1397.01960731663 -1397.03910288796 -0.019495571325 -1397.29680124627 -0.257698358317 -1396.21385076877 1.082950477506 -1397.33011648967 -1.116265720901 -1397.44212940017 -0.112012910506 -1397.44462153629 -0.002492136121 -1397.44492679224 -0.000305255945 -1397.44504795309 -0.000121160851 -1397.44505907803 -0.000011124936 -1397.44520940792 -0.000150329895 -1397.44521786808 -0.000008460158 -1397.44521377081 0.000004097265 -1397.44521860647 -0.000004835657 -1397.44521881836 -0.000000211893 -1397.44521882127 -0.000000002902 -1397.44521882154 -0.000000000273 -1397.44521882158 -0.000000000038 -1397.44521882157 0.000000000005 -1397.44521882 19 1.391167045796e+03 -7.806317308928e+03 2.750348067611e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 289120 IEndB= 289120 NGot= 939524096 MDV= 939340719 LenX= 939340719 LenY= 939251474 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= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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= 939523344 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= 790000000 NMat= 138 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= 138 NMatS0= 138 NMatT0= 0 NMatD0= 138 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 1.90D-14 1.00D-09 XBig12= 4.95D+02 7.19D+00. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 1.90D-14 1.00D-09 XBig12= 1.55D+02 3.33D+00. 135 vectors produced by pass 2 Test12= 1.90D-14 1.00D-09 XBig12= 5.41D-01 5.73D-02. 135 vectors produced by pass 3 Test12= 1.90D-14 1.00D-09 XBig12= 3.07D-04 1.53D-03. 102 vectors produced by pass 4 Test12= 1.90D-14 1.00D-09 XBig12= 6.83D-08 2.03D-05. 14 vectors produced by pass 5 Test12= 1.90D-14 1.00D-09 XBig12= 8.21D-12 2.85D-07. 3 vectors produced by pass 6 Test12= 1.90D-14 1.00D-09 XBig12= 3.39D-15 5.17D-09. InvSVY: IOpt=1 It= 1 EMax= 6.39D-14 Solved reduced A of dimension 659 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 252.27 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 272.008 4.324 261.371 17.416 -7.866 223.446 438.292 19.036 517.195 31.198 -26.583 475.258 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9030.300S Wed Mar 7 08:43:54 2018 -88.07611 -18.81066 -18.76898 -10.03983 -9.96504 -9.92722 -9.92497 -9.92288 -9.92183 -9.91877 -9.91199 -9.91119 -9.91108 -9.90841 -9.90817 -9.90752 -9.90720 -9.90707 -9.90678 -9.90671 -9.90638 -9.90574 -9.90529 -9.90357 -9.90333 -7.67670 -5.70012 -5.69565 -5.68557 -1.01700 -0.93716 -0.80248 -0.77742 -0.77412 -0.74435 -0.72658 -0.68233 -0.68074 -0.67623 -0.67314 -0.67126 -0.66110 -0.61558 -0.57556 -0.55659 -0.55041 -0.54399 -0.53993 -0.53511 -0.52488 -0.50384 -0.47142 -0.46636 -0.45140 -0.44610 -0.43749 -0.41812 -0.41618 -0.41333 -0.40806 -0.40047 -0.39771 -0.39537 -0.38731 -0.37753 -0.37605 -0.37452 -0.37310 -0.36714 -0.35299 -0.34458 -0.33741 -0.33214 -0.32518 -0.32106 -0.32008 -0.31244 -0.30973 -0.30455 -0.30163 -0.29751 -0.29210 -0.27722 -0.27059 -0.23802 -0.23574 -0.23322 -0.22959 -0.22412 -0.22312 -0.21187 -0.18921 -0.06109 -0.05223 -0.05069 -0.04679 -0.04164 -0.03031 -0.02894 0.00674 0.02053 0.03937 0.08269 0.08537 0.09112 0.09264 0.09621 0.10058 0.10761 0.11293 0.12554 0.13111 0.13251 0.13341 0.13662 0.13815 0.14105 0.14180 0.15292 0.15543 0.15671 0.16168 0.16891 0.17288 0.17573 0.18492 0.18603 0.19511 0.20695 0.21172 0.21650 0.21754 0.22211 0.23005 0.23783 0.24237 0.24741 0.25022 0.25151 0.25930 0.26152 0.26780 0.27482 0.27745 0.28135 0.28245 0.30106 0.30755 0.31883 0.32534 0.32796 0.33410 0.33805 0.34064 0.34447 0.34881 0.34985 0.35390 0.36256 0.36336 0.36701 0.36954 0.36982 0.37795 0.38107 0.38297 0.39074 0.39331 0.40146 0.40552 0.41077 0.41541 0.41674 0.42347 0.42633 0.43028 0.43954 0.44216 0.44503 0.45336 0.45463 0.46764 0.47389 0.48273 0.48695 0.49254 0.50023 0.51163 0.51925 0.52109 0.53225 0.53962 0.55395 0.56143 0.57537 0.57809 0.58546 0.59364 0.60732 0.61278 0.61736 0.62177 0.62471 0.62760 0.63252 0.63974 0.65088 0.65135 0.66102 0.67280 0.68891 0.69798 0.70398 0.71589 0.72321 0.72694 0.73415 0.73860 0.75434 0.77607 0.80159 0.82417 0.84700 0.86387 0.87031 0.88326 0.88932 0.90582 0.91042 0.92097 0.92637 0.93318 0.93439 0.95166 0.95784 0.96727 0.99740 1.00944 1.01542 1.02850 1.02952 1.03750 1.04996 1.07259 1.07797 1.09308 1.11501 1.13922 1.14474 1.15397 1.17308 1.19802 1.20711 1.21793 1.23511 1.25507 1.27303 1.30309 1.33456 1.35611 1.36316 1.39733 1.40127 1.44175 1.51587 1.52917 1.53100 1.56636 1.67841 5.19843 5.24326 5.33911 7.53155 22.28395 22.37252 22.38961 22.39741 22.54731 22.55126 22.55538 22.56348 22.56580 22.56918 22.59160 22.63835 22.64366 22.66584 22.68420 22.68822 22.69483 22.70514 22.75787 22.77483 22.78259 22.79728 41.44989 41.52157 191.78355 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 S O O 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 H H 0.165245 -0.414004 -0.239534 -0.583928 0.490039 0.484995 0.405586 -0.669365 -0.357791 -0.352186 -0.394366 -0.391883 -0.404421 -0.359102 -0.436928 -0.249458 -0.239224 -0.261253 -0.244182 -0.253491 -0.257949 -0.245394 -0.244830 -0.248198 0.191825 0.272238 0.298296 0.248135 0.246909 0.270154 0.253091 0.260400 0.274914 0.293581 0.260457 0.227556 0.225104 0.230245 0.226523 0.226749 0.230795 0.228886 0.229005 0.231744 0.375013 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 S O O C C C C C C C C C C C C C C C C C C C C C C 0.165245 -0.038991 -0.239534 -0.583928 0.490039 0.484995 0.405586 -0.098831 -0.109657 -0.105276 -0.124211 -0.138791 -0.144022 -0.084188 0.117110 -0.021901 -0.014120 -0.031007 -0.017658 -0.026742 -0.027154 -0.016508 -0.015825 -0.016453 0.191825 0.00000 -5.51599364e-02 -3.55018736e-01 4.80113967e-01 2.72008359e+02 4.32375798e+00 2.61370713e+02 1.74158823e+01 -7.86579911e+00 2.23445674e+02 -7.8765 -5.5141 -0.0014 0.0005 0.0009 6.1341 19.9338 23.7447 29.7939 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.8087 23.7348 29.7550 38.8979 49.9964 60.3541 66.7256 80.6179 90.9604 101.7684 119.4089 139.1888 175.3204 202.9321 221.6850 247.9068 260.6167 279.9287 281.6156 304.2716 325.0175 344.4577 400.0545 406.1653 411.9322 424.9579 480.5662 495.6266 502.3335 524.8486 566.4970 613.0732 614.6341 616.3009 618.6775 626.8928 637.5242 664.2687 699.5094 703.2967 705.7221 711.7142 737.4095 743.9699 756.7517 775.5032 819.7025 851.8949 859.3441 860.9928 862.6522 881.1599 887.0481 932.6623 936.0538 942.4842 979.4864 980.4147 985.6500 985.9510 990.2433 990.5066 991.0542 996.8330 997.7213 999.5356 1027.9589 1029.7352 1031.2541 1031.7626 1082.3376 1086.5586 1088.4122 1090.8771 1143.7645 1150.1851 1171.8094 1173.2427 1173.5870 1183.0736 1193.8021 1194.3799 1197.7359 1213.3597 1224.7683 1264.4725 1273.3582 1308.8042 1318.6017 1325.1906 1352.6036 1370.8382 1376.4031 1378.6845 1427.9594 1432.5279 1435.1421 1437.8329 1444.9309 1475.8131 1478.8102 1480.3330 1581.6397 1586.7393 1588.7040 1605.7166 1606.3941 1609.8816 1662.1938 3011.5914 3042.1507 3062.6350 3116.0222 3122.7706 3123.5971 3125.8276 3130.0415 3131.0267 3134.2992 3142.6966 3143.4988 3147.7689 3150.0747 3151.5347 3155.1133 3164.2845 3164.9281 3166.8547 3509.3792 6.6591 9.0107 6.8378 4.5335 4.5491 4.4640 4.3447 4.0197 2.4928 4.0495 4.7953 5.4136 3.9660 5.1034 5.3101 4.5669 4.6914 5.6885 5.0037 5.9623 6.6132 6.8623 2.8227 2.8878 2.9096 4.7448 3.5204 4.0416 1.7749 3.5695 5.1777 5.9075 6.0563 6.1201 6.0246 5.9185 1.3242 6.0245 4.2711 1.9864 1.9263 1.7127 1.6254 1.8340 1.7830 2.0277 3.6019 1.2538 1.2544 1.2620 4.1839 4.4661 3.4087 1.5030 1.5154 1.5879 1.4990 1.6552 1.4441 1.4617 5.0211 5.0608 5.5354 1.3198 1.3268 1.3014 2.4639 3.1325 2.1605 2.2770 1.6695 2.3693 1.6067 1.6128 3.0527 1.1974 1.0710 1.0563 1.0511 3.0779 1.1632 1.1212 1.1353 4.0059 1.2693 1.4123 1.2011 1.4196 1.3627 1.3248 1.9374 5.5781 7.0279 8.4281 2.2104 2.0463 1.2878 1.8343 1.1021 2.1468 2.1524 2.1706 5.7911 6.0793 6.1697 5.9508 6.0519 6.0539 8.1937 1.0614 1.0599 1.0985 1.1043 1.0845 1.0845 1.0848 1.0874 1.0878 1.0880 1.0921 1.0923 1.0924 1.0951 1.0955 1.0954 1.1013 1.1014 1.1011 1.0639 0.0015 0.0030 0.0036 0.0040 0.0067 0.0096 0.0114 0.0154 0.0122 0.0247 0.0403 0.0618 0.0718 0.1238 0.1538 0.1654 0.1877 0.2626 0.2338 0.3252 0.4116 0.4797 0.2662 0.2807 0.2909 0.5048 0.4790 0.5849 0.2639 0.5793 0.9790 1.3082 1.3480 1.3696 1.3587 1.3704 0.3171 1.5663 1.2313 0.5789 0.5653 0.5112 0.5208 0.5981 0.6016 0.7185 1.4259 0.5361 0.5458 0.5512 1.8344 2.0431 1.5803 0.7703 0.7823 0.8310 0.8473 0.9374 0.8266 0.8372 2.9009 2.9254 3.2033 0.7727 0.7782 0.7660 1.5340 1.9570 1.3537 1.4281 1.1523 1.6481 1.1214 1.1308 2.3529 0.9333 0.8664 0.8567 0.8530 2.5382 0.9767 0.9424 0.9596 3.4748 1.1218 1.3304 1.1475 1.4328 1.3959 1.3707 2.0884 6.1760 7.8446 9.4387 2.6556 2.4741 1.5627 2.2343 1.3557 2.7548 2.7733 2.8025 8.5355 9.0181 9.1749 9.0399 9.2013 9.2443 13.3381 5.6716 5.7794 6.0706 6.3174 6.2311 6.2341 6.2447 6.2770 6.2828 6.2977 6.3550 6.3593 6.3772 6.4025 6.4110 6.4249 6.4972 6.5003 6.5063 7.7200 0.4449 0.6214 0.2025 0.1628 0.1725 0.1450 0.0921 0.1492 0.9616 0.1994 0.8486 1.5151 1.6927 0.9562 0.4298 1.1636 1.4000 0.3603 0.1329 1.1210 0.3274 2.5140 0.0353 0.2848 0.1863 25.3617 3.1962 5.9139 26.6429 3.5200 36.8117 12.5414 3.6859 6.2407 7.0617 11.0472 114.5522 19.8080 3.6340 38.0622 71.8750 44.2803 93.3216 19.8021 43.1810 21.7200 2.1899 0.5545 0.8319 0.6333 0.3175 3.5663 1.2546 0.2608 0.3039 0.1962 0.3353 2.2169 0.5291 0.5281 1.1278 0.2174 1.1318 0.5853 0.1038 0.0427 1.3035 177.3263 33.3310 32.3749 13.1694 69.1963 3.6569 10.8008 1.1607 2.5386 0.3166 0.0531 0.0271 0.9036 1.2394 9.9833 0.8624 13.5911 5.5748 8.6285 1.9432 0.9269 4.9458 0.3409 87.8627 0.4500 0.9439 0.5831 5.4112 16.7679 20.2146 0.7585 27.1105 24.3235 8.6592 35.7163 0.7212 1.9320 0.2185 7.1589 7.7238 3.0303 182.3165 17.3975 9.3970 0.8128 5.0700 1.8683 1.7028 0.8031 2.8592 4.7282 4.9340 20.5610 20.2566 23.7694 16.8167 26.6843 15.6230 32.1702 28.9309 13.5955 19.5408 16 8 8 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 1 1 -0.01 -0.05 -0.04 0.01 0.15 0.04 -0.16 0.03 0.36 0.01 -0.03 -0.03 0.04 -0.02 -0.04 -0.01 0.00 0.00 0.02 -0.04 -0.05 -0.03 0.00 -0.06 0.14 0.02 0.02 0.00 -0.05 -0.02 0.10 -0.04 -0.10 -0.05 -0.04 -0.10 -0.04 0.07 0.06 -0.05 -0.05 -0.02 -0.01 0.03 0.01 0.15 0.02 0.01 -0.02 -0.03 0.02 0.11 -0.05 -0.13 -0.04 -0.03 -0.11 -0.06 0.10 0.10 -0.04 -0.07 -0.04 0.06 0.00 -0.05 -0.05 0.05 0.08 0.05 -0.06 -0.10 -0.06 0.07 0.15 -0.04 -0.03 -0.09 -0.05 0.05 -0.08 0.20 0.04 0.07 0.02 -0.11 -0.07 0.15 -0.02 -0.13 -0.12 -0.07 -0.13 -0.05 0.11 0.08 -0.12 -0.06 0.03 -0.05 0.01 -0.02 0.09 0.06 0.01 0.23 0.05 0.05 -0.01 -0.07 0.01 0.17 -0.05 -0.17 -0.10 -0.05 -0.15 -0.09 0.16 0.15 -0.09 -0.08 -0.02 0.08 0.01 -0.06 -0.07 0.07 0.12 0.06 -0.07 -0.12 -0.04 0.17 0.16 0.02 -0.04 0.01 -0.02 0.08 0.39 0.03 0.24 -0.44 0.01 -0.03 0.00 0.03 -0.03 0.00 -0.01 0.00 -0.01 -0.01 -0.06 -0.01 -0.01 0.02 0.01 0.09 -0.01 0.04 0.01 -0.02 -0.03 0.03 -0.08 -0.02 -0.03 -0.04 -0.03 -0.06 0.05 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