Gaussian 09 GINC-KIMIK2035 CBGUSER 000241853 EM64L-G09RevD.01 19-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 300.31069999999977 0 1 AuxInfo=1/0/N:19,14,9,20,21,15,17,16,18,10,12,11,13,8,6,7,5,3,4,2,1/E:(4,5)(6,7,8,9)(10,11,12,13)(15,16)(18,19)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,18.1,19.1/rA:41SSO1O1CC3C3CCC3C3C3C3CC3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s5;s5;s2;s8;s6;s7;s6;s7;s9;s10;s11;s12;s13;s14;s15s17;s16s18;s5;s8;s8;s9;s9;s10;s11;s12;s13;s14;s14;s15;s16;s17;s18;s19;s19;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20554.inp" -scrdir="/scratch/" chk=000241853.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 000241853 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 32 32 16 16 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 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 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 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 (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 1 1 1 1 2 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 14 15 15 16 16 17 17 18 18 19 19 19 20 21 2 3 4 5 8 6 7 22 10 12 11 13 9 23 24 14 25 26 15 27 16 28 17 29 18 30 19 31 32 20 33 21 34 20 35 21 36 37 38 39 40 41 2.0905 1.4392 1.4364 1.7785 1.8374 1.5075 1.5086 1.1307 1.4046 1.4032 1.4045 1.4031 1.5186 1.1066 1.1116 1.5357 1.1099 1.1122 1.3973 1.0883 1.3974 1.0884 1.397 1.0955 1.397 1.0955 1.5267 1.1078 1.109 1.3981 1.089 1.3981 1.0892 1.3984 1.0897 1.3984 1.0898 1.0963 1.0958 1.0961 1.0883 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 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 2 2 2 3 3 4 1 1 1 1 6 6 7 5 5 10 5 5 11 2 2 2 9 9 23 8 8 8 14 14 25 6 6 15 7 7 16 6 6 17 7 7 18 9 9 9 19 19 31 10 10 20 11 11 21 12 12 20 13 13 21 14 14 14 37 37 38 15 15 17 16 16 18 1 1 1 1 1 1 2 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 3 4 5 4 5 5 8 6 7 22 7 22 22 10 12 12 11 13 13 9 23 24 23 24 24 14 25 26 25 26 26 15 27 27 16 28 28 17 29 29 18 30 30 19 31 32 31 32 32 20 33 33 21 34 34 20 35 35 21 36 36 37 38 39 38 39 39 17 40 40 18 41 41 105.0087 108.3096 100.5984 120.4255 109.7208 110.7521 102.8673 111.3919 110.6712 107.2765 111.5326 108.1069 107.6595 118.8552 121.5656 119.5715 118.8352 121.5937 119.5672 107.6454 108.5233 109.5984 112.1599 111.5759 107.2893 113.0022 110.8646 108.55 109.8147 109.3529 104.9237 120.0978 120.3396 119.5626 120.1016 120.357 119.5414 120.0086 120.6288 119.3611 120.0195 120.6017 119.377 111.4616 110.0151 110.1608 109.779 109.5955 105.666 120.2286 119.7702 120.0012 120.228 119.7645 120.0075 120.3603 119.605 120.0346 120.3567 119.6081 120.0351 111.0363 111.8208 111.6652 107.3245 107.2724 107.4819 119.7322 120.1407 120.1271 119.7269 120.1418 120.1312 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 4 5 2 2 2 3 3 3 4 4 4 1 1 1 1 1 7 7 22 22 1 1 6 6 22 22 5 5 12 12 5 5 10 10 5 5 13 13 5 5 11 11 2 2 2 23 23 23 24 24 24 8 8 8 25 25 25 26 26 26 6 6 27 27 7 7 28 28 6 6 29 29 7 7 30 30 9 9 9 31 31 31 32 32 32 10 10 33 33 11 11 34 34 12 12 35 35 13 13 36 36 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 5 5 5 5 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 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 2 2 2 5 5 5 5 5 5 5 5 5 8 8 8 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21 21 8 8 8 6 7 22 6 7 22 6 7 22 9 23 24 10 12 10 12 10 12 11 13 11 13 11 13 15 27 15 27 17 29 17 29 16 28 16 28 18 30 18 30 14 25 26 14 25 26 14 25 26 19 31 32 19 31 32 19 31 32 20 33 20 33 21 34 21 34 20 35 20 35 21 36 21 36 37 38 39 37 38 39 37 38 39 17 40 17 40 18 41 18 41 15 40 15 40 16 41 16 41 22.5538 -107.3113 136.4817 51.3988 176.087 -66.7259 161.6996 -73.6123 43.5749 -62.9743 61.7138 178.9009 -154.0304 84.3675 -32.5049 -128.7813 52.2347 107.0151 -71.9688 -11.1575 169.8586 127.2139 -53.5094 -108.178 71.0987 10.2626 -170.4607 -179.3488 0.6799 -0.3442 179.6845 179.3715 -1.0781 0.3947 179.9451 179.4338 -0.5619 0.1421 -179.8536 -179.4411 1.0448 -0.1696 -179.6836 -71.205 52.5684 167.3154 48.1037 171.8771 -73.3759 168.5104 -67.7162 47.0308 -175.5164 -53.4986 62.598 60.1345 -177.8477 -61.7511 -54.4911 67.5267 -176.3767 0.127 -179.8536 -179.9016 0.1178 -0.065 179.8781 179.9308 -0.1262 -0.229 179.6805 -179.7851 0.1244 0.1204 -179.7632 179.6404 -0.2432 -179.5979 60.557 -59.9232 58.248 -61.5972 177.9227 -57.3858 -177.2309 62.2889 0.0414 -179.9014 -179.9781 0.0792 0.0145 179.907 -179.9284 -0.0359 0.0097 179.9525 -179.8994 0.0433 -0.0422 -179.9348 179.8409 -0.0517 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 227 246 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 41 41 41 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= 15225 NPrTT= 75190 LenC2= 13052 LenP2D= 39460. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 7.67D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 227 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00167 0.00280 0.00369 0.00411 0.00447 0.00487 0.01092 0.01163 0.01612 0.01784 0.01944 0.02044 0.02070 0.02081 0.02088 0.02109 0.02111 0.02115 0.02116 0.02120 0.02120 0.02122 0.02127 0.02138 0.02147 0.02278 0.02515 0.03477 0.03510 0.04551 0.04791 0.04821 0.04957 0.05493 0.05547 0.05883 0.06914 0.07157 0.07946 0.08350 0.08564 0.08915 0.09417 0.11803 0.12238 0.12375 0.14060 0.15500 0.15709 0.15951 0.15990 0.15995 0.15997 0.15998 0.16000 0.16000 0.16007 0.16010 0.16032 0.16049 0.16565 0.18286 0.19342 0.20728 0.21152 0.21953 0.21987 0.22008 0.22018 0.22086 0.22115 0.22790 0.23511 0.24017 0.24651 0.25224 0.26485 0.28983 0.29793 0.30298 0.30942 0.31926 0.32147 0.32411 0.32678 0.32723 0.32837 0.32989 0.33430 0.34015 0.34109 0.34135 0.34209 0.34336 0.34845 0.34857 0.34918 0.34942 0.35005 0.35010 0.35066 0.35071 0.37882 0.41473 0.41703 0.41798 0.43061 0.45170 0.45531 0.45766 0.45822 0.45912 0.46123 0.46264 0.47691 0.51440 0.90392 RFO step: Lambda=-1.17098900D-07. 1 2 0.00132376 0.00000059 0.00000044 0.00000034 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 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 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 4.77049 3.10827 3.08134 4.52433 3.56852 2.76963 2.77662 2.07943 2.69910 2.70138 2.70409 2.70020 2.90518 2.08824 2.10065 2.91910 2.09541 2.09949 2.65991 2.07086 2.65636 2.07013 2.65918 2.06691 2.66086 2.06625 2.91655 2.09607 2.09612 2.67517 2.06907 2.67674 2.06888 2.67625 2.06922 2.67507 2.06968 2.08901 2.09126 2.09134 2.07027 2.07027 1.82000 1.93812 1.77648 2.04298 1.93026 1.93420 1.64136 1.74600 1.80861 1.52193 2.20294 1.99529 1.99706 2.06823 2.14232 2.07049 2.06768 2.14641 2.06835 1.98307 1.84645 1.84234 1.95677 1.93939 1.88872 1.98892 1.90890 1.88358 1.91392 1.90552 1.85829 2.10723 2.08156 2.09432 2.10665 2.08429 2.09160 2.09955 2.09193 2.08954 2.10277 2.09228 2.08693 1.96848 1.90431 1.89700 1.91506 1.91796 1.85761 2.09356 2.09320 2.09632 2.09699 2.09059 2.09559 2.10104 2.08847 2.09335 2.10018 2.08952 2.09345 1.94520 1.93899 1.93738 1.88060 1.88144 1.87740 2.09288 2.09484 2.09517 2.09124 2.09621 2.09570 -0.04806 -2.26335 1.96048 1.21554 -2.77557 -0.77782 3.14130 -0.84981 1.14793 -0.84661 1.44546 -2.83997 -1.87038 2.25879 0.25899 -1.79284 1.27744 2.47927 -0.73364 -0.19647 2.87381 1.11956 -2.06439 3.10171 -0.08224 -0.50614 2.59310 3.13577 -0.01911 0.06251 -3.09237 -3.12007 -0.04933 -0.04989 3.02086 3.12066 -0.05974 0.01949 3.12228 -3.10763 -0.01911 -0.00841 3.08011 -1.11030 1.03863 3.05348 0.98221 3.13115 -1.13719 3.09830 -1.03595 0.97890 3.13921 -1.01108 1.00783 0.99302 3.12591 -1.13836 -1.03678 1.09611 3.11502 -0.03230 3.12531 3.12268 -0.00290 -0.01378 3.12250 -3.11641 0.01988 0.00739 3.12134 -3.06346 0.05049 -0.00835 3.12476 -3.09703 0.03608 3.14005 1.04256 -1.04567 1.01322 -1.08428 3.11068 -1.02360 -3.12109 1.07387 -0.01141 -3.12702 3.11413 -0.00147 -0.00329 -3.13649 -3.13955 0.01043 0.02384 3.13944 -3.09002 0.02558 0.01435 -3.13563 -3.11875 0.01446 -0.00001 -0.00012 0.00018 -0.00001 0.00002 -0.00002 0.00003 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00005 -0.00004 -0.00002 0.00005 -0.00003 0.00004 0.00000 0.00002 0.00000 -0.00003 0.00001 0.00001 0.00003 -0.00005 0.00002 0.00006 -0.00007 0.00001 -0.00001 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00002 0.00003 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00002 -0.00001 0.00000 -0.00001 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-0.00004 -0.00005 -0.00007 -0.00002 -0.00002 -0.00005 -0.00007 -0.00022 -0.00024 0.00007 0.00000 0.00017 0.00011 0.00002 -0.00001 0.00013 0.00011 -0.00006 -0.00001 -0.00015 -0.00010 0.00042 0.00040 0.00041 0.00034 0.00033 0.00034 0.00033 0.00031 0.00032 0.00000 0.00006 0.00002 0.00008 0.00010 0.00001 0.00017 0.00008 0.00002 -0.00004 0.00004 -0.00002 -0.00011 -0.00002 -0.00016 -0.00007 -0.00008 -0.00012 0.00023 -0.00057 0.00012 -0.00002 0.00015 -0.00003 -0.00009 0.00003 -0.00001 0.00001 -0.00001 -0.00003 0.00005 0.00003 0.00001 -0.00004 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00002 0.00001 -0.00002 -0.00003 0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00002 0.00000 -0.00003 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00015 0.00035 -0.00011 -0.00009 0.00013 -0.00013 0.00021 0.00010 0.00018 0.00030 -0.00026 0.00006 -0.00004 0.00014 -0.00026 0.00010 0.00018 -0.00022 0.00004 -0.00009 -0.00004 -0.00013 0.00025 -0.00002 0.00002 0.00004 -0.00004 0.00003 0.00005 -0.00012 0.00004 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-0.00023 -0.00015 0.00039 0.00038 0.00037 0.00035 0.00035 0.00034 0.00033 0.00033 0.00032 0.00008 0.00008 0.00009 0.00010 0.00018 0.00013 0.00025 0.00019 -0.00005 -0.00006 -0.00006 -0.00006 -0.00017 -0.00011 -0.00025 -0.00019 4.77040 3.10815 3.08156 4.52376 3.56864 2.76961 2.77677 2.07940 2.69901 2.70142 2.70408 2.70022 2.90516 2.08822 2.10069 2.91913 2.09542 2.09945 2.65992 2.07087 2.65636 2.07014 2.65918 2.06689 2.66088 2.06623 2.91652 2.09608 2.09612 2.67517 2.06907 2.67676 2.06887 2.67627 2.06922 2.67504 2.06969 2.08902 2.09127 2.09134 2.07028 2.07028 1.81985 1.93847 1.77638 2.04289 1.93039 1.93407 1.64157 1.74610 1.80879 1.52223 2.20268 1.99535 1.99702 2.06838 2.14205 2.07059 2.06786 2.14619 2.06839 1.98298 1.84641 1.84221 1.95702 1.93937 1.88874 1.98897 1.90885 1.88360 1.91397 1.90540 1.85833 2.10718 2.08155 2.09438 2.10662 2.08424 2.09167 2.09950 2.09197 2.08955 2.10274 2.09229 2.08695 1.96850 1.90432 1.89694 1.91508 1.91797 1.85762 2.09354 2.09323 2.09630 2.09699 2.09063 2.09555 2.10100 2.08853 2.09332 2.10017 2.08956 2.09342 1.94520 1.93902 1.93738 1.88059 1.88142 1.87740 2.09293 2.09482 2.09514 2.09127 2.09620 2.09569 -0.04765 -2.26295 1.96094 1.21526 -2.77601 -0.77822 3.14083 -0.85044 1.14735 -0.84719 1.44472 -2.84067 -1.87108 2.25787 0.25812 -1.79270 1.27718 2.47921 -0.73409 -0.19594 2.87394 1.11891 -2.06496 3.10122 -0.08266 -0.50720 2.59211 3.13531 -0.01949 0.06245 -3.09235 -3.11959 -0.04886 -0.04980 3.02094 3.12040 -0.06012 0.01918 3.12185 -3.10737 -0.01872 -0.00808 3.08058 -1.11005 1.03895 3.05384 0.98253 3.13153 -1.13677 3.09880 -1.03539 0.97950 3.13946 -1.01080 1.00809 0.99325 3.12618 -1.13812 -1.03656 1.09637 3.11526 -0.03231 3.12528 3.12258 -0.00301 -0.01371 3.12250 -3.11622 0.02000 0.00736 3.12131 -3.06348 0.05047 -0.00845 3.12475 -3.09726 0.03593 3.14044 1.04294 -1.04530 1.01357 -1.08393 3.11102 -1.02326 -3.12076 1.07419 -0.01134 -3.12694 3.11423 -0.00138 -0.00310 -3.13636 -3.13931 0.01062 0.02379 3.13939 -3.09008 0.02552 0.01418 -3.13574 -3.11899 0.01427 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000183 0.000019 0.006017 0.001324 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.375056e-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 1 1 1 1 2 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 14 15 15 16 16 17 17 18 18 19 19 19 20 21 2 3 4 5 8 6 7 22 10 12 11 13 9 23 24 14 25 26 15 27 16 28 17 29 18 30 19 31 32 20 33 21 34 20 35 21 36 37 38 39 40 41 2.5244 1.6448 1.6306 2.3942 1.8884 1.4656 1.4693 1.1004 1.4283 1.4295 1.4309 1.4289 1.5374 1.105 1.1116 1.5447 1.1088 1.111 1.4076 1.0959 1.4057 1.0955 1.4072 1.0938 1.4081 1.0934 1.5434 1.1092 1.1092 1.4156 1.0949 1.4165 1.0948 1.4162 1.095 1.4156 1.0952 1.1055 1.1066 1.1067 1.0955 1.0955 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 1 1 6 6 7 5 5 10 5 5 11 2 2 2 9 9 23 8 8 8 14 14 25 6 6 15 7 7 16 6 6 17 7 7 18 9 9 9 19 19 31 10 10 20 11 11 21 12 12 20 13 13 21 14 14 14 37 37 38 15 15 17 16 16 18 1 1 1 1 1 1 2 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 3 4 5 4 5 5 8 6 7 22 7 22 22 10 12 12 11 13 13 9 23 24 23 24 24 14 25 26 25 26 26 15 27 27 16 28 28 17 29 29 18 30 30 19 31 32 31 32 32 20 33 33 21 34 34 20 35 35 21 36 36 37 38 39 38 39 39 17 40 40 18 41 41 104.2783 111.0459 101.7849 117.0541 110.5956 110.8217 94.0431 100.0383 103.6258 87.2003 126.219 114.3215 114.4229 118.501 122.7458 118.6305 118.4691 122.9802 118.5076 113.6216 105.794 105.5582 112.1145 111.119 108.2156 113.9569 109.3717 107.9211 109.6596 109.178 106.4724 120.7351 119.2648 119.9957 120.702 119.4209 119.8399 120.2954 119.8587 119.722 120.4796 119.879 119.572 112.7858 109.1092 108.6899 109.725 109.8912 106.4334 119.9519 119.9317 120.11 120.1487 119.7819 120.0687 120.3808 119.6603 119.9399 120.3316 119.7207 119.9459 111.4517 111.0961 111.0036 107.7504 107.7985 107.567 119.9134 120.0255 120.0444 119.8191 120.1041 120.075 -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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 3 4 5 2 2 2 3 3 3 4 4 4 1 1 1 1 1 7 7 22 22 1 1 6 6 22 22 5 5 12 12 5 5 10 10 5 5 13 13 5 5 11 11 2 2 2 23 23 23 24 24 24 8 8 8 25 25 25 26 26 26 6 6 27 27 7 7 28 28 6 6 29 29 7 7 30 30 9 9 9 31 31 31 32 32 32 10 10 33 33 11 11 34 34 12 12 35 35 13 13 36 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 5 5 5 5 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 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 2 2 2 5 5 5 5 5 5 5 5 5 8 8 8 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21 8 8 8 6 7 22 6 7 22 6 7 22 9 23 24 10 12 10 12 10 12 11 13 11 13 11 13 15 27 15 27 17 29 17 29 16 28 16 28 18 30 18 30 14 25 26 14 25 26 14 25 26 19 31 32 19 31 32 19 31 32 20 33 20 33 21 34 21 34 20 35 20 35 21 36 21 36 37 38 39 37 38 39 37 38 39 17 40 17 40 18 41 18 41 15 40 15 40 16 41 16 -2.7534 -129.6806 112.3274 69.6456 -159.0282 -44.5657 179.983 -48.6908 65.7717 -48.5073 82.819 -162.7186 -107.1648 129.4193 14.839 -102.7221 73.1917 142.0519 -42.0343 -11.2568 164.657 64.1461 -118.2807 177.7147 -4.7121 -28.9997 148.5735 179.6664 -1.095 3.5817 -177.1796 -178.7671 -2.8261 -2.8584 173.0826 178.8004 -3.4228 1.117 178.8937 -178.0542 -1.0951 -0.4819 176.4773 -63.6158 59.5091 174.9515 56.2767 179.4016 -65.156 177.5194 -59.3558 56.0867 179.8637 -57.9306 57.7445 56.8957 179.1015 -65.2234 -59.4032 62.8025 178.4776 -1.8505 179.0671 178.9164 -0.166 -0.7894 178.9063 -178.5569 1.1388 0.4235 178.8393 -175.5231 2.8928 -0.4785 179.0357 -177.447 2.0672 179.9118 59.7341 -59.9122 58.0531 -62.1247 178.229 -58.6477 -178.8255 61.5283 -0.6539 -179.1652 178.4268 -0.0844 -0.1883 -179.7078 -179.8832 0.5973 1.366 179.8769 -177.0454 1.4655 0.8221 -179.6582 -178.691 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 300.31069999999977 AuxInfo=1/0/N:19,14,9,20,21,15,17,16,18,10,12,11,13,8,6,7,5,3,4,2,1/E:(4,5)(6,7,8,9)(10,11,12,13)(15,16)(18,19)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,18.1,19.1/rA:41SSO1O1CC3C3CCC3C3C3C3CC3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s5;s5;s2;s8;s6;s7;s6;s7;s9;s10;s11;s12;s13;s14;s15s17;s16s18;s5;s8;s8;s9;s9;s10;s11;s12;s13;s14;s14;s15;s16;s17;s18;s19;s19;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.090488 0.000000 1.439220 2.828387 0.000000 1.436424 2.884465 2.495703 0.000000 1.778525 2.983444 2.638555 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-565.7524 -17.7307 21.4801 35.2364 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 300.31069999999977 AuxInfo=1/0/N:20,21,15,17,16,18,10,12,11,13,5,6,7;19,14,9,8,2;3,4,1/E:(1,2)(3,4,5,6)(7,8,9,10)(12,13);;(1,2)/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;5.1;1.1,2.1/rA:41SS1O1O1C3C3C3CCC3C3C3C3CC3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;;s5;s5;s2;s8;s6;s7;s6;s7;s9;s10;s11;s12;s13;s14;s15s17;s16s18;s5;s8;s8;s9;s9;s10;s11;s12;s13;s14;s14;s15;s16;s17;s18;s19;s19;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.524433 0.000000 1.644823 3.335620 0.000000 1.630572 3.462363 2.793551 0.000000 2.394173 3.817543 3.347841 3.341584 0.000000 3.017183 3.965777 4.395355 3.452413 1.465626 0.000000 3.090054 5.033595 3.538675 3.852233 1.469325 2.617603 0.000000 3.257447 1.888379 3.078034 4.476913 4.721905 5.343518 5.633858 0.000000 4.196874 2.873316 3.897625 5.645497 4.995379 5.738941 5.869112 1.537353 0.000000 3.874716 3.911022 5.253453 4.451960 2.487147 1.428303 3.797336 5.411589 5.612218 0.000000 3.437625 5.373564 3.182987 4.449544 2.492189 3.880427 1.430945 5.482175 5.572616 4.924819 0.000000 3.524132 4.769666 4.992733 3.272116 2.541283 1.429510 3.222942 6.271298 6.898987 2.457686 4.587756 0.000000 4.170856 6.219418 4.732602 4.484436 2.546831 3.114717 1.428886 6.984480 7.281569 4.366887 2.457854 3.199125 0.000000 5.282503 3.368851 5.296820 6.631812 5.837668 6.307631 6.903761 2.584218 1.544723 5.828335 6.788929 7.509211 8.271013 0.000000 4.936679 4.719851 6.442648 5.176698 3.787452 2.464998 5.013351 6.411134 6.697062 1.407562 6.240066 2.834031 5.337309 6.707704 0.000000 4.642516 6.718936 4.163392 5.438652 3.790506 5.077315 2.465267 6.698061 6.765008 6.189487 1.405683 5.585197 2.831112 8.041992 7.453774 0.000000 4.656882 5.438621 6.223791 4.195179 3.819440 2.460318 4.594047 7.139246 7.796022 2.824694 5.977244 1.407180 4.438064 8.198661 2.451385 6.962006 0.000000 5.212710 7.414549 5.442565 5.475431 3.826517 4.521578 2.462812 7.974307 8.226914 5.755957 2.826418 4.521319 1.408068 9.323624 6.718145 2.450394 5.702669 0.000000 6.436322 4.763963 6.342390 7.895992 6.573566 7.121209 7.533347 3.956163 2.571927 6.541682 7.308672 8.438022 8.887859 1.543371 7.444466 8.474249 9.145453 9.863008 0.000000 5.269405 5.430445 6.867023 5.073682 4.309284 2.844591 5.338305 7.214041 7.719230 2.444376 6.686801 2.449811 5.366726 7.855576 1.415640 7.789381 1.416212 6.695329 8.713944 0.000000 5.410510 7.633597 5.206485 5.891433 4.315986 5.341376 2.847757 7.854967 8.009548 6.544163 2.445891 5.562716 2.449435 9.229824 7.664697 1.416469 6.850671 1.415586 9.687315 7.798514 0.000000 2.585643 3.406116 3.272679 3.905928 1.100385 2.165029 2.169510 4.072246 4.084757 2.621855 2.678608 3.467499 3.433878 4.882447 4.024568 4.060665 4.614944 4.591239 5.516517 4.841716 4.846936 0.000000 4.059019 2.433732 3.869502 5.028661 5.731645 6.236114 6.663462 1.105050 2.205376 6.243662 6.521863 7.062296 7.983336 2.845277 7.109952 7.703407 7.825070 8.975091 4.288834 7.860550 8.855906 5.134501 0.000000 2.804536 2.434691 2.164845 4.023672 4.517779 5.336584 5.184522 1.111615 2.197868 5.687661 4.868655 6.167687 6.518930 3.545796 6.782915 5.973981 7.178893 7.381452 4.766205 7.463392 7.150669 3.998372 1.795772 0.000000 3.879801 3.055535 3.617493 5.455108 4.212206 5.084762 5.010440 2.173445 1.108846 5.012505 4.689187 6.336368 6.424817 2.183628 6.216719 5.889343 7.316795 7.342429 2.796394 7.275517 7.121238 3.219221 3.109956 2.525841 0.000000 4.882953 3.834374 4.224643 6.326462 5.783150 6.671183 6.470475 2.156130 1.111000 6.643734 5.946312 7.815026 7.898237 2.178999 7.773446 6.995660 8.785025 8.711963 2.809446 8.778172 8.323203 4.879861 2.554249 2.483292 1.778340 0.000000 4.073137 3.725353 5.236310 4.982717 2.684063 2.184316 4.016165 4.995972 4.925444 1.095853 4.908082 3.449837 4.813814 5.019327 2.173570 6.219242 3.920362 6.143176 5.577367 3.438081 6.751747 2.355182 5.864218 5.384402 4.274979 5.951671 0.000000 3.174194 4.795236 2.603057 4.472921 2.691529 4.155765 2.188077 4.613967 4.599099 5.015116 1.095467 5.054035 3.451213 5.881165 6.393465 2.169888 6.421232 3.921720 6.387960 6.997867 3.437652 2.471903 5.657084 3.997795 3.733316 4.892231 4.813111 0.000000 3.427356 5.162489 4.736552 2.890529 2.781891 2.190132 3.026764 6.502613 7.240574 3.449611 4.312130 1.093763 2.794806 8.031603 3.925371 5.135873 2.168557 3.958466 9.008071 3.437262 4.995186 3.834203 7.284734 6.216139 6.684768 8.065223 4.355045 4.894547 0.000000 4.509963 6.381780 5.377467 4.595355 2.788045 2.799135 2.189500 7.405758 7.761372 3.990228 3.452110 2.561076 1.093412 8.615144 4.724810 3.923701 3.607492 2.167451 9.273694 4.567018 3.436274 3.777471 8.370144 7.050259 6.939901 8.485352 4.627313 4.360657 2.261937 0.000000 5.840253 3.733632 5.808659 7.054808 6.704760 7.112553 7.786864 2.814263 2.176765 6.640046 7.663608 8.221047 9.154508 1.109193 7.416214 8.904894 8.846824 10.213702 2.183542 8.496823 10.109125 5.814371 2.624980 3.821166 3.095130 2.521882 5.908036 6.735069 8.716472 9.486418 0.000000 5.014847 2.895612 5.372836 6.263459 5.402492 5.639786 6.622027 2.806205 2.171329 4.995429 6.737968 6.815526 7.916222 1.109220 5.747781 8.070088 7.372452 9.074347 2.185700 6.914724 9.148811 4.509512 3.141824 3.833922 2.538171 3.088746 4.206343 5.950975 7.442607 8.128700 1.776740 0.000000 5.764497 5.128428 7.221451 6.102443 4.658399 3.455443 5.929825 6.780981 6.928842 2.172098 7.083838 3.928862 6.316310 6.693520 1.094904 8.326112 3.444355 7.684548 7.318561 2.181283 8.594560 4.702557 7.414450 7.299649 6.505242 8.024168 2.501741 7.149194 5.019739 5.724922 7.370094 5.663357 0.000000 5.237054 7.205598 4.431525 6.122491 4.660117 6.024661 3.455038 6.901147 6.874676 7.075658 2.168715 6.601803 3.925889 8.218514 8.387035 1.094802 7.992494 3.443331 8.565949 8.791986 2.181501 4.755652 7.868341 6.109330 6.037091 6.931143 7.000148 2.494623 6.150447 5.018490 9.047581 8.390108 9.221210 0.000000 5.327345 6.253375 6.865784 4.562017 4.706069 3.450659 5.298226 7.957190 8.725351 3.919053 6.673710 2.168901 4.939408 9.169616 3.442862 7.539235 1.094983 6.067260 10.174007 2.180036 7.282713 5.582795 8.585049 7.933261 8.285368 9.693260 5.014451 7.194722 2.491782 4.044600 9.766990 8.351640 4.348435 8.582353 0.000000 6.124545 8.334522 6.446877 6.194039 4.713271 5.181398 3.453027 8.997412 9.283665 6.392052 3.921513 4.955840 2.170554 10.346199 7.199243 3.442952 5.969772 1.095230 10.886024 7.014490 2.179741 5.545405 9.984072 8.414146 8.400298 9.793802 6.876591 5.016879 4.348946 2.490906 11.238363 10.047319 8.170880 4.348820 6.181229 0.000000 7.270569 5.382062 7.317173 8.660770 7.340940 7.727668 8.389639 4.779431 3.535404 6.976687 8.270133 9.029940 9.704403 2.202713 7.719521 9.465373 9.604843 10.735619 1.105457 9.025979 10.636663 6.303110 4.977640 5.688862 3.815859 3.822118 5.993896 7.392309 9.686441 10.007370 2.530543 2.536859 7.439338 9.600526 10.637770 11.731402 0.000000 6.940185 5.431857 6.589959 8.434856 7.214114 7.912582 8.035607 4.277555 2.839603 7.459204 7.624248 9.225927 9.423235 2.199130 8.436998 8.686037 10.022982 10.295082 1.106648 9.679796 9.973498 6.149925 4.522144 4.949589 3.152266 2.624009 6.510761 6.630625 9.711196 9.909318 2.551903 3.112154 8.368407 8.638479 11.038412 11.347356 1.786795 0.000000 6.262740 4.892649 6.213705 7.785821 6.021411 6.616276 6.913034 4.275577 2.839593 6.035207 6.695830 7.995339 8.225084 2.197991 7.007641 7.831604 8.743935 9.166669 1.106690 8.318524 9.001357 4.932938 4.844018 4.964483 2.610900 3.180410 5.010258 5.836271 8.584081 8.616604 3.109735 2.549194 6.903038 7.952430 9.803474 10.169424 1.787376 1.785700 0.000000 6.267055 6.254741 7.886652 5.948476 5.404751 3.940131 6.414494 8.088512 8.613235 3.436729 7.774800 3.440722 6.361113 8.631084 2.180903 8.855620 2.181620 7.649788 9.486311 1.095541 8.806463 5.914903 8.657156 8.397533 8.227705 9.691836 4.342707 8.092969 4.339060 5.493448 9.212143 7.636642 2.513106 9.869121 2.511331 7.880982 9.705294 10.488922 9.128470 0.000000 6.417008 8.675352 6.085818 6.830959 5.411436 6.417737 3.943296 8.806274 8.939324 7.620639 3.437907 6.569895 3.440844 10.196065 8.717587 2.182493 7.821514 2.181385 10.604393 8.806924 1.095541 5.919801 9.789786 8.048902 8.055722 9.173470 7.825757 4.341337 5.944392 4.338334 11.068632 10.166700 9.647562 2.514520 8.182124 2.511355 11.572673 10.827667 9.907070 9.791307 0.000000 0.2827709 0.1811151 0.1400748 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= 252 252 252 252 252 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 15225 NPrTT= 75190 LenC2= 13055 LenP2D= 39174. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 9.73D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 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= 260 260 260 260 260 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1604.20355273510 -1604.10363685716 0.099915877938 -1604.67039208422 -0.566755227062 -1604.80742627207 -0.137034187848 -1604.89506875876 -0.087642486693 -1604.89848294897 -0.003414190202 -1604.89927893533 -0.000795986365 -1604.89945784884 -0.000178913510 -1604.89947888012 -0.000021031275 -1604.89948232651 -0.000003446395 -1604.89940681854 0.000075507968 -1604.89940726823 -0.000000449692 -1604.89940705748 0.000000210750 -1604.89940739747 -0.000000339987 -1604.89940741056 -0.000000013089 -1604.89940741135 -0.000000000787 -1604.89940741147 -0.000000000120 -1604.89940741158 -0.000000000115 -1604.89940741153 0.000000000049 -1604.89940741 19 1.600894359620e+03 -7.777339097909e+03 2.569792188155e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=640284356. IVT= 234092 IEndB= 234092 NGot= 939524096 MDV= 308756689 LenX= 308756689 LenY= 308685492 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 35511 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.48919348e-01 9.20594680e-01 1.04010164e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 16 16 8 8 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 0.022495452 0.086093995 0.080214852 0.064921328 0.060106430 0.007989618 0.006996297 -0.193793458 0.073976203 -0.063510843 0.025331423 -0.194883321 -0.032994669 0.033395837 0.052912766 0.004962397 -0.003220545 0.001707840 0.003189221 -0.005470160 0.001394119 -0.001531955 -0.026448903 -0.001982732 0.008652139 -0.002717040 0.006261428 0.000573429 -0.001699187 0.003712336 0.003160811 -0.000657586 0.003862062 -0.004962873 -0.003363114 -0.012001003 0.001634843 0.003808940 -0.012904290 -0.000049193 0.003109658 -0.001851033 0.001321672 0.005639224 0.009101445 -0.005182674 -0.001104684 0.009429218 -0.001310899 0.003584248 -0.008636126 -0.004137548 0.000315506 -0.008321062 0.004326122 0.003799027 -0.001326768 0.001467675 0.009713350 -0.002168000 -0.009728979 -0.002619674 -0.000644284 0.000637408 -0.001840730 -0.019420701 0.001376111 0.001078484 0.002510010 -0.001787798 0.005553685 -0.001274208 -0.001467933 0.000135882 -0.001714132 -0.000237457 0.000435251 -0.002921602 0.001097662 -0.003102339 0.004642052 0.003710162 -0.000315979 0.004384509 0.002085907 0.001678533 0.001603359 -0.001705991 -0.001742809 0.001929475 -0.000416896 -0.001707177 -0.000030272 -0.000848036 -0.000662673 0.000703009 0.001014378 0.002714088 0.003475922 -0.002137955 -0.000950769 0.003725927 -0.000329379 0.001472127 -0.003603731 -0.001845919 -0.000230335 -0.003409515 0.004051516 0.003857748 -0.002667011 0.002810654 -0.006366285 0.001002496 -0.002303216 0.002618583 0.005765452 0.000780622 0.004938064 -0.000595736 -0.004775592 -0.001366635 0.000051426 0.194883321 0.030674818 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1605.01899022684 -1605.01903513751 -0.000044910667 -1605.01901403061 0.000021106906 -1605.01903483008 -0.000020799479 -1605.01901929452 0.000015535564 -1605.01901334740 0.000005947121 -1605.01901992539 -0.000006577991 -1605.01901918377 0.000000741622 -1605.01901998316 -0.000000799390 -1605.01901999513 -0.000000011970 -1605.01901999768 -0.000000002549 -1605.01901999831 -0.000000000630 -1605.01901999830 0.000000000010 -1605.01901999832 -0.000000000022 -1605.01902000 14 1.598586716111e+03 -7.586495197361e+03 2.476598817701e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=640284356. IVT= 234092 IEndB= 234092 NGot= 939524096 MDV= 308756689 LenX= 308756689 LenY= 308685492 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 35511 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.236504 -88.075676 -18.764863 -18.762577 -9.973092 -9.947205 -9.945150 -9.932492 -9.932087 -9.932052 -9.931480 -9.929140 -9.928758 -9.928545 -9.927396 -9.926808 -9.926284 -9.914803 -9.893738 -9.888296 -9.880791 -7.829909 -7.674651 -5.851025 -5.847351 -5.845429 -5.697559 -5.694564 -5.683982 -0.943725 -0.864838 -0.812668 -0.797277 -0.746511 -0.727529 -0.701396 -0.699694 -0.694878 -0.676805 -0.640852 -0.616839 -0.581597 -0.575122 -0.572385 -0.559518 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0.378268 0.379168 0.385284 0.389745 0.392294 0.403004 0.404009 0.412360 0.417766 0.430897 0.436980 0.440884 0.443574 0.459323 0.465324 0.472779 0.484256 0.487925 0.497227 0.510930 0.522444 0.532151 0.539726 0.549389 0.584080 0.589127 0.590733 0.601673 0.607223 0.613637 0.633276 0.645135 0.648308 0.656806 0.672956 0.680616 0.697676 0.704346 0.709521 0.722526 0.748506 0.754875 0.784580 0.802952 0.826481 0.846270 0.849840 0.870508 0.874659 0.880983 0.894920 0.900252 0.913352 0.922923 0.925769 0.943527 0.949763 0.983070 0.994484 1.007227 1.015381 1.023203 1.033277 1.044109 1.063553 1.073030 1.088020 1.101682 1.115969 1.124783 1.136804 1.158441 1.167611 1.181082 1.216597 1.225049 1.247859 1.263677 1.327365 1.334982 1.354380 1.381149 1.430266 1.484653 1.513470 1.532846 5.098082 5.113285 5.141212 5.183293 5.196196 5.252929 7.230533 7.378184 22.267578 22.384455 22.488220 22.500107 22.527635 22.531862 22.536278 22.590550 22.596758 22.623239 22.644689 22.658266 22.664700 22.666309 22.702865 22.754206 22.756061 41.413054 41.439658 191.431712 191.607987 121.097489 121.096509 29.119362 29.119067 15.955400 15.954904 15.954455 15.955947 15.954572 15.954265 15.955991 15.954086 15.955414 15.954409 15.955579 15.955433 15.955437 15.957255 15.958456 15.959001 15.957842 18.403294 18.395352 17.464355 17.472662 17.475825 17.457081 17.460838 17.475315 2.661943 2.885575 1.483305 1.496591 1.538531 1.437102 1.621636 1.598482 1.647282 1.632069 1.674921 1.958277 2.483649 1.503350 1.501986 1.518638 1.690999 1.478526 1.494576 1.022177 1.125365 1.292543 1.406022 1.392438 1.315893 0.935956 1.401861 1.396852 1.214515 1.245135 1.550519 1.736891 1.861677 1.163329 1.580147 1.152740 1.030557 1.275683 1.363183 1.404113 1.206823 1.369695 1.431440 1.257559 1.382182 1.200075 1.354446 1.419812 1.356226 1.188099 1.172539 2.163811 2.211312 2.261015 2.013330 1.844366 2.113468 2.651333 1.465536 1.409359 1.415303 2.048482 2.600320 2.325463 2.406144 1.521566 1.204629 1.383712 1.429600 1.504222 1.034320 1.174448 1.151336 1.159220 1.179412 1.169391 1.131402 1.246499 1.067853 1.295794 1.367599 1.323832 1.241557 1.122925 1.268390 0.989251 1.680959 1.389622 1.006498 1.113100 1.086922 1.196346 1.147830 1.233374 1.183307 1.251850 1.319129 1.289758 1.251171 1.503589 1.344291 1.446115 1.424947 1.391667 1.407383 1.380629 1.576270 1.421343 1.557060 1.610956 1.708560 1.691872 1.718749 1.588713 1.794325 1.723747 1.848465 1.533909 1.534851 1.641356 2.021270 1.665516 1.754107 1.970790 1.666049 1.656499 1.822508 1.801249 1.729830 2.259422 2.246258 1.900180 2.054180 2.160293 1.987787 1.838379 2.193423 2.423439 2.196043 2.040683 2.308630 2.029435 2.106022 2.368692 2.052582 2.430118 2.432848 2.250592 2.624772 3.061402 2.063026 2.746608 2.192698 2.236185 2.427814 2.180654 2.504816 2.554538 2.832755 2.611406 2.559985 2.731918 2.516222 2.422360 2.618888 2.736363 2.620832 2.721864 2.809754 2.704174 2.772224 3.036567 2.947416 2.875421 2.851657 2.979609 2.901073 2.981819 3.056949 3.018096 3.023062 2.978882 3.052966 3.022929 2.887026 2.859890 2.969456 2.838979 2.651604 2.651040 2.600555 2.685814 2.686881 2.587577 2.687909 2.640933 2.656039 2.668160 2.786870 2.761145 2.907078 3.070783 2.853092 2.778908 4.295965 2.930137 3.038595 4.516967 13.888642 13.849282 13.861673 13.849792 13.853893 13.840259 29.617979 29.688833 57.409112 57.406171 57.414680 57.413058 57.406445 57.405403 57.408771 57.402050 57.402598 57.393372 57.388567 57.393724 57.385089 57.387080 57.389694 57.378838 57.381136 105.856006 105.854407 495.094158 495.150923 1.598586716111D+03 PT9971.600S 2018-01-19T01:28:01.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 S S O O 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 0.812281 0.130276 -0.539546 -0.523566 -0.865840 0.545214 0.601329 -0.690376 -0.340280 -0.424758 -0.440383 -0.298640 -0.310681 -0.331370 -0.223380 -0.224168 -0.254430 -0.256146 -0.695158 -0.241053 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1.11597 1.12478 1.13680 1.15844 1.16761 1.18108 1.21660 1.22505 1.24786 1.26368 1.32736 1.33498 1.35438 1.38115 1.43027 1.48465 1.51347 1.53285 5.09808 5.11328 5.14121 5.18329 5.19620 5.25293 7.23053 7.37818 22.26758 22.38446 22.48822 22.50011 22.52764 22.53186 22.53628 22.59055 22.59676 22.62324 22.64469 22.65827 22.66470 22.66631 22.70287 22.75421 22.75606 41.41305 41.43966 191.43171 191.60799 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 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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 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 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 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 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 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|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 0.74123 1.22708 0.98075 1.00430 1.17073 0.68257 1.79621 1.79478 1.79653 0.21152 0.20979 0.20985 0.65881 0.66647 0.68524 0.63027 0.33346 0.40645 0.74114 1.22721 0.97942 1.00783 1.08447 0.91092 1.78825 1.79390 1.80970 0.21461 0.21242 0.21001 0.53325 0.62879 0.83249 0.54520 0.52724 0.97630 1.13286 0.85893 0.97951 1.01761 1.15717 0.88200 1.21079 0.49026 0.31472 0.50853 1.13288 0.85889 0.98367 1.01528 1.09542 1.20071 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0.476477 -0.753193 -0.291898 -0.392218 -0.329242 -0.348990 -0.389073 -0.321096 -0.224552 -0.240148 -0.239074 -0.232725 -0.686133 -0.225307 -0.223653 0.298715 0.266066 0.330850 0.194030 0.201357 0.243728 0.266154 0.289328 0.267915 0.193605 0.205800 0.236788 0.238783 0.238286 0.235162 0.217266 0.208787 0.205680 0.238115 0.238313 0.00000 -8.56301762e-01 1.09814317e+00 1.99301914e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.1765 2.7912 5.0657 6.1798 -121.5984 -126.5895 -156.1525 -0.3621 3.2138 -11.9238 13.1817 8.1907 -21.3724 -0.3621 3.2138 -11.9238 -210.2947 59.1611 204.4637 -59.3014 -36.5814 62.8649 -61.8573 13.6146 51.0816 31.2559 -6035.7107 -3086.8255 -1964.7250 225.3513 -15.5937 319.9635 131.7198 93.6335 320.0210 -1547.2689 -1414.8175 -825.5942 88.2531 26.0347 42.2235 0 -1605.01902 2.484E-9 3.257E-5 9.8002737,6.0895746,-15.8898483,-0.2692494,2.389387,-8.8650475 C01 [X(C17H20O2S2)] -0.8563018 1.0981432 1.9930191 @ 0.000106045 -0.000136903 0.000173507 -0.000019326 -0.000007747 0.000017156 0.000003740 0.000112611 -0.000044208 -0.000109659 0.000039595 -0.000146954 0.000044651 0.000032800 -0.000055073 0.000019213 0.000028496 0.000055389 -0.000012352 -0.000035497 0.000022876 0.000029159 -0.000032193 0.000011972 -0.000008778 0.000002574 -0.000007686 -0.000017950 -0.000012348 -0.000003724 -0.000001754 -0.000005591 0.000000955 -0.000022174 -0.000023089 -0.000010974 0.000009355 0.000023322 -0.000003283 0.000008219 -0.000006017 0.000016662 0.000007940 -0.000001523 -0.000001457 0.000005799 -0.000003387 0.000001725 -0.000005741 -0.000002839 -0.000005012 0.000001907 -0.000008312 0.000005894 0.000000820 -0.000005353 -0.000011561 0.000004310 -0.000002388 0.000007417 -0.000005337 0.000015080 -0.000007224 -0.000012766 0.000008414 0.000006525 -0.000009466 0.000006393 -0.000016047 -0.000006705 0.000010077 -0.000000515 -0.000007984 -0.000004416 0.000003541 0.000006791 0.000014127 -0.000002391 0.000005723 -0.000002934 0.000000899 -0.000003910 -0.000005078 -0.000007574 -0.000001066 0.000006024 0.000008824 0.000002509 -0.000002498 -0.000009897 0.000003073 -0.000002109 -0.000002368 -0.000003080 -0.000000863 -0.000005256 -0.000002353 0.000001839 0.000004953 -0.000004656 0.000000819 -0.000004346 0.000001035 0.000007000 0.000004284 -0.000002925 -0.000003970 -0.000000009 -0.000000601 -0.000000946 0.000000667 0.000002252 -0.000000722 -0.000000724 -0.000001262 -0.000004600 -0.000001677 0.000000569 0.000000915 0.000001687 -0.000003266 0.000001234 0.000003029 300.31069999999977 AuxInfo=1/0/N:20,21,15,17,16,18,10,12,11,13,5,6,7;19,14,9,8,2;3,4,1/E:(1,2)(3,4,5,6)(7,8,9,10)(12,13);;(1,2)/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;5.1;1.1,2.1/rA:41SS1O1O1C3C3C3CCC3C3C3C3CC3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;;s5;s5;s2;s8;s6;s7;s6;s7;s9;s10;s11;s12;s13;s14;s15s17;s16s18;s5;s8;s8;s9;s9;s10;s11;s12;s13;s14;s14;s15;s16;s17;s18;s19;s19;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000241853 EM64L-G09RevD.01 19-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C17H20O2S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 300.31069999999977 0 1 AuxInfo=1/0/N:20,21,15,17,16,18,10,12,11,13,5,6,7;19,14,9,8,2;3,4,1/E:(1,2)(3,4,5,6)(7,8,9,10)(12,13);;(1,2)/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;5.1;1.1,2.1/rA:41SS1O1O1C3C3C3CCC3C3C3C3CC3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;;s5;s5;s2;s8;s6;s7;s6;s7;s9;s10;s11;s12;s13;s14;s15s17;s16s18;s5;s8;s8;s9;s9;s10;s11;s12;s13;s14;s14;s15;s16;s17;s18;s19;s19;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4955.inp" -scrdir="/scratch/" chk=000241853-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 000241853 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 32 32 16 16 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 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 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 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 (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| 0.000241 0.000068 0.101875 0.026808 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.472394e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1906.2906206927 266 608 266 85 85 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 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 0 300.31069999999977 AuxInfo=1/0/N:20,21,15,17,16,18,10,12,11,13,5,6,7;19,14,9,8,2;3,4,1/E:(1,2)(3,4,5,6)(7,8,9,10)(12,13);;(1,2)/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;5.1;1.1,2.1/rA:41SS1O1O1C3C3C3CCC3C3C3C3CC3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;;s5;s5;s2;s8;s6;s7;s6;s7;s9;s10;s11;s12;s13;s14;s15s17;s16s18;s5;s8;s8;s9;s9;s10;s11;s12;s13;s14;s14;s15;s16;s17;s18;s19;s19;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.524434 0.000000 1.644823 3.335620 0.000000 1.630572 3.462363 2.793552 0.000000 2.394173 3.817543 3.347841 3.341584 0.000000 3.017183 3.965777 4.395355 3.452412 1.465626 0.000000 3.090053 5.033595 3.538674 3.852232 1.469325 2.617602 0.000000 3.257447 1.888379 3.078034 4.476914 4.721904 5.343517 5.633857 0.000000 4.196874 2.873316 3.897625 5.645497 4.995379 5.738941 5.869112 1.537352 0.000000 3.874717 3.911023 5.253453 4.451960 2.487148 1.428304 3.797336 5.411589 5.612218 0.000000 3.437625 5.373565 3.182987 4.449545 2.492189 3.880427 1.430945 5.482175 5.572616 4.924820 0.000000 3.524132 4.769666 4.992733 3.272116 2.541283 1.429511 3.222942 6.271298 6.898987 2.457686 4.587757 0.000000 4.170856 6.219419 4.732602 4.484437 2.546832 3.114717 1.428886 6.984480 7.281569 4.366888 2.457853 3.199126 0.000000 5.282503 3.368851 5.296820 6.631812 5.837667 6.307630 6.903761 2.584218 1.544723 5.828335 6.788930 7.509211 8.271013 0.000000 4.936680 4.719852 6.442648 5.176698 3.787453 2.464998 5.013350 6.411134 6.697062 1.407562 6.240066 2.834031 5.337310 6.707704 0.000000 4.642515 6.718936 4.163392 5.438652 3.790506 5.077315 2.465267 6.698060 6.765008 6.189487 1.405683 5.585198 2.831112 8.041991 7.453774 0.000000 4.656882 5.438621 6.223792 4.195179 3.819440 2.460319 4.594046 7.139246 7.796022 2.824695 5.977244 1.407179 4.438065 8.198661 2.451385 6.962006 0.000000 5.212709 7.414549 5.442565 5.475431 3.826517 4.521578 2.462812 7.974307 8.226914 5.755957 2.826417 4.521320 1.408068 9.323623 6.718145 2.450394 5.702669 0.000000 6.436323 4.763963 6.342390 7.895992 6.573566 7.121209 7.533347 3.956163 2.571927 6.541683 7.308673 8.438022 8.887859 1.543370 7.444466 8.474249 9.145453 9.863008 0.000000 5.269405 5.430445 6.867022 5.073681 4.309284 2.844592 5.338305 7.214041 7.719230 2.444375 6.686801 2.449810 5.366726 7.855576 1.415641 7.789381 1.416212 6.695329 8.713944 0.000000 5.410509 7.633598 5.206485 5.891433 4.315986 5.341375 2.847757 7.854966 8.009548 6.544163 2.445890 5.562717 2.449434 9.229824 7.664697 1.416470 6.850671 1.415586 9.687315 7.798514 0.000000 2.585643 3.406116 3.272679 3.905928 1.100384 2.165029 2.169510 4.072246 4.084757 2.621855 2.678608 3.467499 3.433878 4.882447 4.024568 4.060664 4.614944 4.591239 5.516517 4.841716 4.846936 0.000000 4.059019 2.433732 3.869502 5.028661 5.731644 6.236114 6.663462 1.105050 2.205376 6.243662 6.521863 7.062295 7.983336 2.845278 7.109952 7.703406 7.825070 8.975090 4.288834 7.860550 8.855906 5.134501 0.000000 2.804536 2.434692 2.164845 4.023672 4.517779 5.336584 5.184522 1.111615 2.197868 5.687661 4.868655 6.167687 6.518930 3.545796 6.782915 5.973981 7.178893 7.381451 4.766204 7.463392 7.150669 3.998372 1.795772 0.000000 3.879802 3.055536 3.617493 5.455109 4.212207 5.084763 5.010440 2.173444 1.108846 5.012506 4.689188 6.336369 6.424817 2.183627 6.216720 5.889343 7.316796 7.342429 2.796393 7.275517 7.121238 3.219222 3.109957 2.525841 0.000000 4.882953 3.834374 4.224643 6.326462 5.783150 6.671182 6.470475 2.156130 1.111000 6.643734 5.946313 7.815026 7.898237 2.178999 7.773446 6.995660 8.785025 8.711963 2.809446 8.778172 8.323203 4.879862 2.554250 2.483292 1.778340 0.000000 4.073137 3.725353 5.236310 4.982716 2.684063 2.184315 4.016164 4.995972 4.925444 1.095852 4.908082 3.449836 4.813814 5.019326 2.173570 6.219241 3.920362 6.143175 5.577368 3.438080 6.751746 2.355181 5.864218 5.384402 4.274979 5.951671 0.000000 3.174194 4.795236 2.603057 4.472921 2.691529 4.155764 2.188077 4.613967 4.599099 5.015117 1.095467 5.054036 3.451213 5.881165 6.393465 2.169887 6.421232 3.921720 6.387960 6.997867 3.437652 2.471904 5.657083 3.997795 3.733317 4.892231 4.813110 0.000000 3.427355 5.162488 4.736551 2.890528 2.781890 2.190132 3.026763 6.502612 7.240574 3.449611 4.312129 1.093763 2.794807 8.031602 3.925371 5.135873 2.168557 3.958466 9.008070 3.437262 4.995186 3.834202 7.284733 6.216139 6.684768 8.065222 4.355044 4.894546 0.000000 4.509963 6.381780 5.377467 4.595355 2.788045 2.799135 2.189499 7.405757 7.761372 3.990228 3.452109 2.561077 1.093412 8.615143 4.724810 3.923701 3.607492 2.167451 9.273694 4.567018 3.436273 3.777470 8.370143 7.050259 6.939901 8.485352 4.627312 4.360657 2.261937 0.000000 5.840254 3.733632 5.808659 7.054809 6.704760 7.112553 7.786864 2.814263 2.176765 6.640046 7.663609 8.221047 9.154509 1.109194 7.416215 8.904894 8.846825 10.213702 2.183542 8.496823 10.109125 5.814372 2.624981 3.821166 3.095130 2.521882 5.908036 6.735070 8.716471 9.486418 0.000000 5.014848 2.895613 5.372837 6.263460 5.402492 5.639786 6.622027 2.806205 2.171329 4.995430 6.737969 6.815526 7.916223 1.109220 5.747781 8.070088 7.372453 9.074347 2.185701 6.914724 9.148811 4.509512 3.141825 3.833922 2.538172 3.088747 4.206344 5.950976 7.442607 8.128700 1.776740 0.000000 5.764498 5.128429 7.221451 6.102442 4.658399 3.455443 5.929824 6.780981 6.928842 2.172098 7.083839 3.928861 6.316310 6.693520 1.094904 8.326112 3.444355 7.684548 7.318561 2.181283 8.594560 4.702557 7.414450 7.299649 6.505243 8.024169 2.501741 7.149194 5.019738 5.724922 7.370094 5.663357 0.000000 5.237054 7.205598 4.431525 6.122491 4.660117 6.024660 3.455038 6.901146 6.874676 7.075659 2.168714 6.601803 3.925888 8.218514 8.387035 1.094801 7.992493 3.443331 8.565949 8.791985 2.181501 4.755651 7.868341 6.109329 6.037090 6.931143 7.000148 2.494622 6.150446 5.018489 9.047582 8.390109 9.221210 0.000000 5.327345 6.253375 6.865784 4.562017 4.706069 3.450660 5.298226 7.957190 8.725351 3.919053 6.673710 2.168901 4.939409 9.169616 3.442862 7.539235 1.094983 6.067260 10.174007 2.180036 7.282712 5.582795 8.585049 7.933260 8.285369 9.693260 5.014451 7.194722 2.491782 4.044600 9.766990 8.351641 4.348434 8.582353 0.000000 6.124545 8.334523 6.446877 6.194040 4.713271 5.181399 3.453028 8.997411 9.283666 6.392053 3.921512 4.955841 2.170553 10.346199 7.199243 3.442952 5.969772 1.095230 10.886025 7.014490 2.179741 5.545405 9.984071 8.414146 8.400298 9.793802 6.876591 5.016879 4.348946 2.490907 11.238363 10.047320 8.170881 4.348820 6.181229 0.000000 7.270570 5.382062 7.317172 8.660770 7.340939 7.727667 8.389639 4.779430 3.535404 6.976687 8.270134 9.029940 9.704403 2.202713 7.719521 9.465373 9.604843 10.735619 1.105457 9.025979 10.636663 6.303110 4.977640 5.688861 3.815858 3.822118 5.993896 7.392309 9.686440 10.007369 2.530542 2.536859 7.439339 9.600526 10.637770 11.731402 0.000000 6.940185 5.431857 6.589959 8.434856 7.214114 7.912581 8.035606 4.277555 2.839603 7.459204 7.624248 9.225927 9.423235 2.199130 8.436998 8.686036 10.022982 10.295081 1.106648 9.679796 9.973497 6.149925 4.522145 4.949589 3.152266 2.624009 6.510762 6.630624 9.711195 9.909317 2.551903 3.112154 8.368407 8.638479 11.038411 11.347356 1.786795 0.000000 6.262740 4.892649 6.213705 7.785821 6.021411 6.616276 6.913034 4.275576 2.839593 6.035207 6.695831 7.995339 8.225084 2.197990 7.007641 7.831604 8.743935 9.166668 1.106690 8.318524 9.001357 4.932939 4.844019 4.964482 2.610900 3.180410 5.010258 5.836271 8.584080 8.616604 3.109734 2.549194 6.903039 7.952430 9.803474 10.169424 1.787376 1.785699 0.000000 6.267055 6.254741 7.886652 5.948475 5.404751 3.940132 6.414494 8.088512 8.613235 3.436729 7.774800 3.440722 6.361113 8.631083 2.180903 8.855621 2.181620 7.649788 9.486311 1.095542 8.806463 5.914903 8.657155 8.397532 8.227706 9.691836 4.342707 8.092969 4.339060 5.493448 9.212143 7.636641 2.513105 9.869121 2.511332 7.880982 9.705294 10.488921 9.128470 0.000000 6.417008 8.675353 6.085818 6.830959 5.411436 6.417737 3.943296 8.806274 8.939323 7.620639 3.437907 6.569896 3.440843 10.196065 8.717586 2.182493 7.821514 2.181384 10.604393 8.806924 1.095541 5.919800 9.789785 8.048901 8.055722 9.173470 7.825757 4.341337 5.944392 4.338334 11.068632 10.166700 9.647562 2.514519 8.182123 2.511355 11.572673 10.827667 9.907070 9.791308 0.000000 C17H20O2S2 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 0 300.31069999999977 AuxInfo=1/0/N:20,21,15,17,16,18,10,12,11,13,5,6,7;19,14,9,8,2;3,4,1/E:(1,2)(3,4,5,6)(7,8,9,10)(12,13);;(1,2)/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;5.1;1.1,2.1/rA:41SS1O1O1C3C3C3CCC3C3C3C3CC3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;;s5;s5;s2;s8;s6;s7;s6;s7;s9;s10;s11;s12;s13;s14;s15s17;s16s18;s5;s8;s8;s9;s9;s10;s11;s12;s13;s14;s14;s15;s16;s17;s18;s19;s19;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2827708 0.1811151 0.1400748 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= 15225 NPrTT= 75190 LenC2= 13055 LenP2D= 39174. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 9.73D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 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= 260 260 260 260 261 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1604.26897621382 -1603.91545790374 0.353518310080 -1604.29707317330 -0.381615269565 -1601.81261188784 2.484461285459 -1604.04819092074 -2.235579032899 -1604.79546873126 -0.747277810517 -1604.93213981119 -0.136671079928 -1604.94928104982 -0.017141238638 -1605.01511291059 -0.065831860770 -1605.01701447330 -0.001901562704 -1605.01882225476 -0.001807781458 -1605.01886383780 -0.000041583045 -1605.01892977642 -0.000065938616 -1605.01893864130 -0.000008864880 -1605.01893412762 0.000004513678 -1605.01893332459 0.000000803029 -1605.01893361389 -0.000000289297 -1605.01893453186 -0.000000917976 -1605.01893470671 -0.000000174849 -1605.01893473299 -0.000000026281 -1605.01893473693 -0.000000003934 -1605.01893473781 -0.000000000879 -1605.01893473793 -0.000000000121 -1605.01893473792 0.000000000006 -1605.01893474 24 1.598587013250e+03 -7.586495418896e+03 2.476598850215e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=640284796. IVT= 234532 IEndB= 234532 NGot= 939524096 MDV= 308756249 LenX= 308756249 LenY= 308685052 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 35511 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 939523416 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=640062435. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 35511 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.54D-14 1.00D-09 XBig12= 2.67D+03 4.31D+01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.54D-14 1.00D-09 XBig12= 1.57D+03 7.67D+00. 123 vectors produced by pass 2 Test12= 1.54D-14 1.00D-09 XBig12= 4.31D+00 3.83D-01. 123 vectors produced by pass 3 Test12= 1.54D-14 1.00D-09 XBig12= 2.10D-03 4.60D-03. 84 vectors produced by pass 4 Test12= 1.54D-14 1.00D-09 XBig12= 2.55D-07 3.34D-05. 9 vectors produced by pass 5 Test12= 1.54D-14 1.00D-09 XBig12= 2.77D-11 4.87D-07. 3 vectors produced by pass 6 Test12= 1.54D-14 1.00D-09 XBig12= 3.98D-15 8.63D-09. InvSVY: IOpt=1 It= 1 EMax= 7.82D-14 Solved reduced A of dimension 588 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 287.10 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 366.404 -13.725 312.498 -21.164 -4.145 182.383 939.377 -67.352 742.431 -93.984 -17.845 476.746 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4043.800S 2018-01-19T01:45:01.000+01:00 -88.23652 -88.07567 -18.76488 -18.76258 -9.97309 -9.94720 -9.94515 -9.93249 -9.93208 -9.93205 -9.93148 -9.92913 -9.92876 -9.92854 -9.92739 -9.92680 -9.92628 -9.91480 -9.89374 -9.88829 -9.88079 -7.82992 -7.67465 -5.85104 -5.84736 -5.84544 -5.69756 -5.69456 -5.68398 -0.94373 -0.86484 -0.81266 -0.79727 -0.74651 -0.72753 -0.70139 -0.69969 -0.69488 -0.67681 -0.64085 -0.61684 -0.58160 -0.57512 -0.57238 -0.55951 -0.54104 -0.53316 -0.50254 -0.48937 -0.47481 -0.44982 -0.43611 -0.42410 -0.41791 -0.41147 -0.40801 -0.40276 -0.39722 -0.39466 -0.38540 -0.38286 -0.37890 -0.37656 -0.36436 -0.35226 -0.34529 -0.34336 -0.34051 -0.32801 -0.32292 -0.31935 -0.31707 -0.29831 -0.29587 -0.28192 -0.27865 -0.27100 -0.25210 -0.24957 -0.24773 -0.23745 -0.23471 -0.22866 -0.20741 -0.19288 -0.15279 -0.10283 -0.06620 -0.05830 -0.05713 -0.02644 -0.01367 0.00764 0.04234 0.06603 0.08054 0.08131 0.08457 0.09461 0.09567 0.11101 0.11459 0.11739 0.12161 0.12459 0.12576 0.13570 0.14005 0.14312 0.15439 0.15644 0.16017 0.16719 0.17417 0.17983 0.18615 0.18986 0.19504 0.20159 0.20693 0.21305 0.21493 0.21896 0.22394 0.23246 0.23533 0.25061 0.25721 0.26403 0.26719 0.27149 0.27422 0.27774 0.29439 0.29828 0.30703 0.31131 0.31417 0.32003 0.32271 0.32835 0.33427 0.33676 0.34214 0.34401 0.34624 0.35503 0.35734 0.35913 0.37062 0.37291 0.37826 0.37916 0.38529 0.38976 0.39231 0.40300 0.40402 0.41235 0.41778 0.43090 0.43697 0.44092 0.44357 0.45933 0.46532 0.47279 0.48426 0.48793 0.49722 0.51093 0.52244 0.53216 0.53970 0.54938 0.58407 0.58912 0.59074 0.60167 0.60723 0.61365 0.63327 0.64520 0.64831 0.65679 0.67299 0.68062 0.69769 0.70436 0.70953 0.72256 0.74850 0.75486 0.78455 0.80297 0.82650 0.84628 0.84986 0.87051 0.87466 0.88097 0.89492 0.90025 0.91336 0.92293 0.92576 0.94353 0.94977 0.98307 0.99447 1.00724 1.01538 1.02321 1.03329 1.04411 1.06353 1.07303 1.08802 1.10169 1.11597 1.12477 1.13681 1.15844 1.16761 1.18109 1.21660 1.22505 1.24785 1.26370 1.32737 1.33497 1.35438 1.38115 1.43027 1.48464 1.51348 1.53283 5.09804 5.11330 5.14122 5.18330 5.19620 5.25292 7.23051 7.37818 22.26758 22.38446 22.48822 22.50011 22.52764 22.53187 22.53628 22.59055 22.59676 22.62324 22.64469 22.65827 22.66470 22.66631 22.70287 22.75421 22.75607 41.41305 41.43965 191.43170 191.60799 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 S S O O 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 0.793773 -0.023234 -0.552345 -0.517656 -0.533166 0.438500 0.476595 -0.752826 -0.291954 -0.392352 -0.329049 -0.348882 -0.389161 -0.321097 -0.224569 -0.240262 -0.239101 -0.232716 -0.686051 -0.225249 -0.223646 0.298703 0.266007 0.330771 0.194026 0.201331 0.243740 0.266065 0.289329 0.267985 0.193590 0.205785 0.236784 0.238809 0.238290 0.235161 0.217257 0.208766 0.205656 0.238087 0.238307 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 S S O O C C C C C C C C C C C C C C C C C 0.793773 -0.023234 -0.552345 -0.517656 -0.234463 0.438500 0.476595 -0.156048 0.103403 -0.148612 -0.062984 -0.059553 -0.121176 0.078279 0.012215 -0.001454 -0.000811 0.002445 -0.054372 0.012839 0.014660 0.00000 9.57529136e-01 2.54253323e-01 -2.21999438e+00 3.66403960e+02 -1.37247462e+01 3.12498306e+02 -2.11638343e+01 -4.14534288e+00 1.82383352e+02 -9.3518 -6.4818 -4.5157 -0.0009 0.0012 0.0017 2.8513 11.4866 33.9234 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -8.3278 9.3915 33.8275 35.6062 51.4400 57.2176 71.0180 79.6820 83.0690 89.0698 109.4234 123.3871 135.0189 162.3061 167.8518 222.4029 226.2959 240.1103 248.5227 273.4873 288.6035 299.7297 356.1995 372.7835 382.9280 396.5919 410.8203 458.0437 475.6444 547.3425 566.6589 606.7499 609.1479 612.2178 641.1815 685.2530 693.4956 737.5687 758.6719 774.0183 793.1966 804.2057 812.6884 840.0084 850.1257 867.1267 868.9014 899.9654 907.5894 925.2286 937.1576 976.0031 980.7764 986.5537 990.3528 1001.1430 1003.5543 1014.1193 1026.1295 1026.7585 1035.9323 1061.6485 1068.7701 1084.3357 1099.8401 1108.6506 1177.0118 1177.9154 1195.4313 1199.7188 1203.0127 1208.1335 1225.9602 1233.7638 1278.3178 1292.9618 1305.7804 1321.7576 1335.0353 1351.5987 1373.0254 1386.3169 1388.4464 1406.4977 1427.4032 1441.6296 1451.3272 1454.3618 1471.1146 1476.6351 1479.5464 1484.0751 1489.1233 1572.2326 1574.0201 1599.9815 1607.3897 2936.5535 2959.3063 2967.6462 2971.4614 3002.0512 3027.1674 3052.2727 3066.7365 3072.3427 3091.2313 3132.8004 3133.9284 3139.6331 3142.5162 3151.9516 3153.3511 3163.6261 3166.5372 3173.8688 3177.0020 4.4177 5.4066 3.8755 4.5965 4.9024 5.2955 5.4319 2.5716 2.6113 4.7259 4.9422 7.8906 6.5876 6.3828 8.4281 3.2937 1.3146 6.4834 4.1174 2.4987 5.6118 2.9405 5.7468 18.3158 9.0489 2.7793 2.8974 2.6302 3.4168 3.4152 5.9276 4.6845 6.2229 6.5049 5.8489 1.6827 1.7495 1.1639 2.0390 1.8654 1.6246 13.2772 3.7014 1.2707 1.2702 1.4220 4.1179 5.1834 1.6621 1.4229 1.4142 1.4229 1.8706 5.3015 2.6163 1.3523 1.3632 2.6761 2.2318 2.1527 1.2388 1.6293 1.5883 1.6566 1.6120 2.1012 1.0631 1.0676 1.1186 1.4304 1.2679 2.4254 1.3618 1.2749 1.1688 1.1543 1.2647 1.6531 1.3137 1.5881 2.6552 7.7982 1.2143 3.2224 1.0810 2.3770 1.0782 1.9972 1.0658 1.0427 2.1419 1.0700 2.6988 5.1252 5.5304 5.7633 5.8403 1.0655 1.0605 1.0603 1.0360 1.0975 1.1022 1.0960 1.1006 1.0991 1.0885 1.0859 1.0856 1.0887 1.0886 1.0926 1.0934 1.0963 1.0969 1.1010 1.0994 0.0002 0.0003 0.0026 0.0034 0.0076 0.0102 0.0161 0.0096 0.0106 0.0221 0.0349 0.0708 0.0708 0.0991 0.1399 0.0960 0.0397 0.2202 0.1498 0.1101 0.2754 0.1556 0.4296 1.4996 0.7818 0.2576 0.2881 0.3251 0.4554 0.6028 1.1214 1.0161 1.3605 1.4365 1.4167 0.4656 0.4957 0.3731 0.6915 0.6584 0.6022 5.0593 1.4403 0.5283 0.5409 0.6300 1.8317 2.4735 0.8066 0.7177 0.7318 0.7986 1.0601 3.0401 1.5119 0.7986 0.8089 1.6216 1.3846 1.3371 0.7833 1.0819 1.0689 1.1476 1.1489 1.5216 0.8677 0.8727 0.9419 1.2130 1.0811 2.0857 1.2059 1.1434 1.1253 1.1370 1.2705 1.7016 1.3795 1.7093 2.9492 8.8302 1.3792 3.7559 1.2976 2.9107 1.3381 2.4890 1.3589 1.3396 2.7625 1.3885 3.5260 7.4644 8.0729 8.6927 8.8905 5.4137 5.4721 5.5018 5.3897 5.8276 5.9511 6.0159 6.0985 6.1127 6.1283 6.2794 6.2818 6.3229 6.3338 6.3956 6.4058 6.4650 6.4799 6.5348 6.5380 0.2834 0.6190 1.0437 0.7101 0.5657 1.1769 4.2192 2.5898 0.1997 4.2830 1.0188 24.3624 1.9205 8.0084 3.2003 3.1423 0.3942 1.2911 3.1215 4.5633 1.0933 3.4388 39.2557 63.8882 5.6268 3.1378 0.2417 3.2080 2.2417 64.4728 22.7410 2.5482 1.5128 0.6088 1.8436 71.6403 13.7180 11.1646 12.7184 44.7017 0.7484 66.7319 0.5452 4.2740 1.8472 4.0614 1.3707 54.4079 9.4223 4.5984 1.1888 0.7825 3.4600 4.1561 1.6390 0.4182 0.2353 5.0635 1.1936 5.3666 59.1046 1.5879 1.1296 3.2349 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