Gaussian 09 GINC-KIMIK2072 CBGUSER 000284313 EM64L-G09RevD.01 30-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 292.2886999999998 0 1 AuxInfo=1/0/N:20,19,12,10,11,17,18,8,15,9,16,6,13,7,14,4,5,3,2,1/E:(16,17)/CRV:6.3,7.3,9.3,11.3,13.3,15.3,16.1,17.1/rA:42SSOO1O1CCCCCCCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;;s3s6;s6;s7;s8;s9;s10s11;s6;s2s13;s13;s14;s15;s16s17;s1;s2;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19389.inp" -scrdir="/scratch/" chk=000284313.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000284313 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 32 32 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 1 1 2 2 3 6 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 15 15 16 16 17 17 18 19 19 19 20 20 20 3 4 5 19 14 20 7 7 8 13 21 9 22 10 23 24 11 25 26 12 27 28 12 29 30 31 32 14 15 16 17 33 18 34 18 35 36 37 38 39 40 41 42 1.6792 1.439 1.442 1.7388 1.7649 1.8105 1.4509 1.5492 1.5416 1.5161 1.1266 1.5342 1.1208 1.5335 1.1087 1.1147 1.5308 1.1114 1.1132 1.534 1.1118 1.1066 1.5338 1.1083 1.1147 1.1057 1.108 1.4012 1.4074 1.3988 1.3947 1.0919 1.3964 1.0917 1.4 1.089 1.0878 1.1028 1.1013 1.1017 1.1036 1.0946 1.0968 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 3 3 3 4 4 5 14 1 7 7 7 8 8 13 3 3 3 6 6 9 6 6 6 10 10 23 7 7 7 11 11 25 8 8 8 12 12 27 9 9 9 12 12 29 10 10 10 11 11 31 6 6 14 2 2 13 13 13 17 14 14 18 15 15 18 16 16 17 1 1 1 37 37 38 2 2 2 40 40 41 1 1 1 1 1 1 2 3 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 4 5 19 5 19 19 20 7 8 13 21 13 21 21 6 9 22 9 22 22 10 23 24 23 24 24 11 25 26 25 26 26 12 27 28 27 28 28 12 29 30 29 30 30 11 31 32 31 32 32 14 15 15 13 16 16 17 33 33 18 34 34 18 35 35 17 36 36 37 38 39 38 39 39 40 41 42 41 42 42 108.0048 106.8847 97.8021 119.9578 110.3631 111.3686 102.5053 119.8755 114.8038 111.121 105.3505 108.5658 107.395 109.4108 106.4466 113.4612 105.0239 112.9712 109.9688 108.6526 115.1391 109.2205 107.7156 108.4145 109.6464 106.3538 116.6853 107.7332 109.346 109.147 108.9059 104.3092 114.9462 108.5819 108.8125 108.7656 109.58 105.7541 114.4212 108.4876 109.61 109.3844 109.361 105.1649 111.8428 110.7492 109.0915 110.6083 108.7258 105.5998 122.3305 119.6041 118.0581 122.2298 116.3469 121.3822 120.9102 118.9126 120.1772 119.7967 120.324 119.8792 120.2225 119.9495 119.828 119.6157 120.1779 120.206 112.8445 113.1252 113.0604 105.7073 105.343 106.0833 111.6529 111.4953 107.8724 108.6374 108.4917 108.6017 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 5 19 3 3 3 4 4 4 5 5 5 20 20 14 14 14 1 1 1 8 8 8 13 13 13 21 21 21 7 7 7 13 13 13 21 21 21 7 7 8 8 21 21 3 3 3 6 6 6 22 22 22 6 6 6 23 23 23 24 24 24 7 7 7 25 25 25 26 26 26 8 8 8 27 27 27 28 28 28 9 9 9 29 29 29 30 30 30 6 6 15 15 6 6 14 14 2 2 13 13 13 13 33 33 14 14 34 34 15 15 35 35 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 3 3 3 19 19 19 19 19 19 19 19 19 14 14 20 20 20 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 7 7 7 37 38 39 37 38 39 37 38 39 13 16 40 41 42 6 9 22 3 9 22 3 9 22 3 9 22 10 23 24 10 23 24 10 23 24 14 15 14 15 14 15 11 25 26 11 25 26 11 25 26 12 27 28 12 27 28 12 27 28 12 29 30 12 29 30 12 29 30 11 31 32 11 31 32 11 31 32 10 31 32 10 31 32 10 31 32 2 16 2 16 17 33 17 33 18 34 18 34 18 35 18 35 17 36 17 36 16 36 16 36 95.4954 -34.849 -150.0585 -8.7571 111.1993 -128.1897 103.8021 -136.2414 -15.6305 -120.3748 -0.4183 120.1926 -78.0811 104.2226 52.0443 -69.6837 171.1594 -172.6659 -47.7965 70.7244 37.1295 -88.0399 150.385 -86.5491 148.2815 26.7064 155.0593 29.8898 -91.6852 46.7805 -75.4376 169.4495 171.8083 49.5902 -65.5227 -69.9878 167.794 52.6811 -133.3119 47.6918 99.5198 -79.4765 -17.3989 163.6047 -54.661 -177.7632 69.4511 66.6168 -56.4855 -169.2711 -171.0685 65.8293 -46.9564 32.766 -89.2863 156.0598 155.4163 33.3641 -81.2899 -88.8642 149.0835 34.4295 -53.0495 -175.473 70.2001 69.3194 -53.1041 -167.431 -177.386 60.1905 -54.1364 -89.1469 34.7264 150.5392 32.806 156.6794 -87.5079 147.9694 -88.1572 27.6555 75.9962 -47.9563 -163.4766 -162.0693 73.9782 -41.5421 -47.3875 -171.34 73.1397 2.1566 179.7383 -178.8322 -1.2505 -179.7032 0.2661 1.2577 -178.7729 178.0676 -1.896 0.3504 -179.6132 -0.3707 179.6153 179.6603 -0.3536 0.5718 -179.6437 -179.4645 0.3201 -0.5609 179.6546 179.453 -0.3315 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 246 252 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 42 42 42 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= 14878 NPrTT= 72874 LenC2= 13321 LenP2D= 41585. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 5.68D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00144 0.00197 0.00271 0.00387 0.00505 0.00634 0.00749 0.00910 0.00965 0.01274 0.01592 0.01832 0.01965 0.02064 0.02074 0.02102 0.02116 0.02120 0.02131 0.02135 0.02307 0.03168 0.03378 0.03463 0.04206 0.04340 0.04615 0.04647 0.04703 0.04832 0.05279 0.05644 0.05905 0.06400 0.06896 0.06915 0.06937 0.07551 0.07673 0.08408 0.08557 0.08864 0.08933 0.09032 0.09104 0.09488 0.09831 0.10245 0.10404 0.12458 0.12682 0.13541 0.13705 0.14951 0.15340 0.15575 0.15862 0.15947 0.15991 0.16001 0.16004 0.16060 0.16106 0.16188 0.16885 0.17124 0.18880 0.20001 0.21355 0.21453 0.22062 0.22346 0.22818 0.23706 0.24674 0.24872 0.25083 0.25468 0.26394 0.27617 0.27817 0.28081 0.28975 0.29142 0.29249 0.29372 0.29934 0.30934 0.31215 0.31455 0.31986 0.32207 0.32252 0.32411 0.32476 0.32739 0.32792 0.32824 0.32885 0.33012 0.33126 0.33380 0.33505 0.33552 0.34058 0.34176 0.34357 0.34620 0.34633 0.34970 0.35204 0.37569 0.41498 0.43339 0.45672 0.45833 0.47415 0.49934 0.64960 0.99404 RFO step: Lambda=-4.47820983D-08. 1 2 3 0.00214831 0.00000177 0.00000000 0.00000102 0.00000003 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 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 3.54143 3.05912 3.06592 3.58704 3.51107 3.58027 2.82157 2.95681 2.94768 2.89186 2.09338 2.91932 2.09623 2.93268 2.08945 2.09608 2.91818 2.09650 2.09538 2.93032 2.09140 2.09423 2.92742 2.09451 2.09244 2.09821 2.09371 2.69310 2.68774 2.67647 2.66415 2.07079 2.66722 2.06913 2.67177 2.07127 2.07010 2.07451 2.07365 2.07641 2.08036 2.07942 2.08153 1.92409 1.90547 1.65239 2.09650 1.90820 1.92558 1.73640 1.98175 2.02447 1.94693 1.80264 1.92940 1.88325 1.86499 1.85179 1.96912 1.87341 1.99248 1.88832 1.88404 2.04970 1.90507 1.85372 1.88733 1.91042 1.84751 2.04864 1.85293 1.88994 1.91606 1.89708 1.84903 2.03290 1.89872 1.87437 1.87899 1.91124 1.86055 2.02253 1.87245 1.90350 1.90779 1.89590 1.85453 1.97331 1.93132 1.89295 1.92736 1.88214 1.85167 2.14046 2.09045 2.05226 2.12851 2.04584 2.10839 2.12473 2.06329 2.09511 2.10449 2.07533 2.10335 2.09373 2.09439 2.09506 2.08275 2.09514 2.10529 1.84968 1.84810 1.85015 1.96803 1.96561 1.96965 1.92444 1.91438 1.85558 1.92626 1.92027 1.92174 1.70611 -0.63244 -2.61198 -0.97279 1.12150 -3.06530 1.00579 3.10007 -1.08673 -2.93527 -0.84098 1.25540 -1.52814 1.64491 1.09363 -1.03116 -3.10853 2.90908 -1.18010 0.89319 0.73050 -1.44916 2.73624 -1.49937 2.60415 0.50637 2.78664 0.60697 -1.49080 0.70158 -1.45351 2.84502 2.94008 0.78499 -1.19967 -1.30945 2.81865 0.83399 -1.97165 1.16385 2.03150 -1.11618 -0.01344 3.12206 -0.92800 -3.07750 1.22670 1.18792 -0.96158 -2.94057 -2.99510 1.13859 -0.84040 0.61750 -1.50883 2.76699 2.78155 0.65522 -1.35214 -1.49671 2.66015 0.65278 -0.94424 -3.08057 1.20089 1.17276 -0.96357 -2.96529 -3.09531 1.05155 -0.95017 -1.48034 0.69205 2.71638 0.65634 2.82873 -1.43013 2.67259 -1.43821 0.58612 1.26033 -0.91422 -2.93019 -2.90533 1.20331 -0.81266 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0.00003 0.00012 -0.00020 -0.00035 -0.00001 -0.00016 -0.00004 0.00002 -0.00013 -0.00007 -0.00010 -0.00009 0.00005 0.00006 0.00002 0.00000 -0.00004 -0.00007 0.00009 0.00012 0.00008 0.00011 -0.00030 -0.00003 -0.00018 -0.00007 0.00012 0.00002 0.00009 -0.00007 0.00003 -0.00009 0.00003 -0.00009 0.00003 0.00000 0.00000 -0.00004 0.00003 0.00003 0.00004 0.00003 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00005 -0.00002 0.00000 0.00001 -0.00001 -0.00003 -0.00001 -0.00001 0.00000 -0.00002 0.00000 -0.00002 -0.00003 0.00000 0.00020 -0.00003 -0.00019 -0.00015 0.00004 0.00012 0.00035 0.00000 -0.00009 0.00030 0.00006 -0.00010 -0.00011 -0.00007 0.00012 -0.00002 -0.00014 -0.00001 0.00007 -0.00002 -0.00017 -0.00001 0.00006 0.00009 0.00000 0.00006 0.00020 -0.00004 0.00006 -0.00002 -0.00010 -0.00013 -0.00011 -0.00003 0.00008 0.00005 0.00002 -0.00001 0.00000 -0.00006 -0.00005 0.00001 0.00009 0.00001 -0.00002 0.00000 0.00003 -0.00001 0.00005 -0.00006 0.00003 0.00006 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-0.00006 -0.00002 0.00070 0.00066 0.00015 0.00010 -0.00050 -0.00052 0.00003 0.00001 -0.00017 -0.00009 -0.00013 -0.00005 -0.00015 -0.00016 -0.00013 -0.00014 0.00001 0.00002 -0.00007 -0.00006 0.00012 0.00012 0.00013 0.00013 3.54113 3.05909 3.06574 3.58698 3.51120 3.58028 2.82167 2.95674 2.94771 2.89177 2.09342 2.91922 2.09626 2.93268 2.08945 2.09604 2.91821 2.09654 2.09542 2.93035 2.09139 2.09422 2.92740 2.09449 2.09243 2.09820 2.09371 2.69311 2.68775 2.67642 2.66413 2.07079 2.66723 2.06912 2.67174 2.07126 2.07009 2.07451 2.07363 2.07641 2.08033 2.07940 2.08153 1.92429 1.90545 1.65220 2.09635 1.90824 1.92570 1.73675 1.98174 2.02438 1.94723 1.80270 1.92930 1.88315 1.86492 1.85190 1.96910 1.87327 1.99246 1.88839 1.88402 2.04953 1.90506 1.85378 1.88741 1.91042 1.84756 2.04884 1.85289 1.89000 1.91604 1.89699 1.84889 2.03279 1.89869 1.87445 1.87904 1.91126 1.86054 2.02253 1.87240 1.90345 1.90780 1.89598 1.85455 1.97329 1.93132 1.89298 1.92735 1.88220 1.85162 2.14049 2.09051 2.05217 2.12851 2.04574 2.10849 2.12475 2.06324 2.09514 2.10443 2.07540 2.10333 2.09376 2.09436 2.09507 2.08275 2.09515 2.10528 1.84968 1.84816 1.85017 1.96806 1.96551 1.96965 1.92452 1.91437 1.85538 1.92632 1.92031 1.92176 1.70393 -0.63456 -2.61415 -0.97316 1.12119 -3.06557 1.00556 3.09992 -1.08685 -2.93556 -0.84120 1.25522 -1.52915 1.64395 1.09393 -1.03098 -3.10825 2.90910 -1.18002 0.89315 0.73025 -1.44947 2.73591 -1.49968 2.60378 0.50599 2.78625 0.60653 -1.49127 0.70223 -1.45284 2.84560 2.94099 0.78592 -1.19883 -1.30875 2.81937 0.83462 -1.97368 1.16239 2.02943 -1.11768 -0.01529 3.12078 -0.92867 -3.07824 1.22610 1.18738 -0.96219 -2.94103 -2.99557 1.13805 -0.84080 0.61723 -1.50907 2.76674 2.78122 0.65492 -1.35246 -1.49693 2.65996 0.65258 -0.94360 -3.07990 1.20160 1.17347 -0.96282 -2.96451 -3.09482 1.05207 -0.94962 -1.48061 0.69176 2.71604 0.65600 2.82836 -1.43055 2.67227 -1.43855 0.58573 1.26025 -0.91428 -2.93021 -2.90548 1.20318 -0.81274 -0.88888 -3.06341 1.20385 0.01956 3.12854 -3.11662 -0.00765 -3.13034 -0.00032 0.00600 3.13603 3.11639 -0.01782 0.00591 -3.12829 -0.00252 3.13814 -3.13233 0.00833 -0.00219 -3.13946 3.13189 -0.00538 0.00050 3.13774 -3.14016 -0.00292 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000052 0.000009 0.009059 0.002148 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.220193e-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 1 1 1 1 2 2 3 6 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 15 15 16 16 17 17 18 19 19 19 20 20 20 3 4 5 19 14 20 7 7 8 13 21 9 22 10 23 24 11 25 26 12 27 28 12 29 30 31 32 14 15 16 17 33 18 34 18 35 36 37 38 39 40 41 42 1.874 1.6188 1.6224 1.8982 1.858 1.8946 1.4931 1.5647 1.5598 1.5303 1.1078 1.5448 1.1093 1.5519 1.1057 1.1092 1.5442 1.1094 1.1088 1.5507 1.1067 1.1082 1.5491 1.1084 1.1073 1.1103 1.1079 1.4251 1.4223 1.4163 1.4098 1.0958 1.4114 1.0949 1.4138 1.0961 1.0954 1.0978 1.0973 1.0988 1.1009 1.1004 1.1015 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 3 3 3 4 4 5 14 1 7 7 7 8 8 13 3 3 3 6 6 9 6 6 6 10 10 23 7 7 7 11 11 25 8 8 8 12 12 27 9 9 9 12 12 29 10 10 10 11 11 31 6 6 14 2 2 13 13 13 17 14 14 18 15 15 18 16 16 17 1 1 1 37 37 38 2 2 2 40 40 41 1 1 1 1 1 1 2 3 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 4 5 19 5 19 19 20 7 8 13 21 13 21 21 6 9 22 9 22 22 10 23 24 23 24 24 11 25 26 25 26 26 12 27 28 27 28 28 12 29 30 29 30 30 11 31 32 31 32 32 14 15 15 13 16 16 17 33 33 18 34 34 18 35 35 17 36 36 37 38 39 38 39 39 40 41 42 41 42 42 110.2422 109.1756 94.6747 120.1207 109.3318 110.3277 99.4886 113.5457 115.9936 111.5508 103.2837 110.5466 107.9024 106.8563 106.0997 112.8222 107.3386 114.1605 108.1927 107.9476 117.4392 109.1525 106.2105 108.1359 109.4593 105.8544 117.3785 106.1649 108.2856 109.7822 108.6949 105.9414 116.4764 108.7888 107.3937 107.6579 109.5061 106.6017 115.8826 107.2837 109.0627 109.3082 108.6269 106.257 113.0625 110.6565 108.458 110.4297 107.8387 106.093 122.6396 119.7738 117.5857 121.9549 117.2182 120.802 121.7381 118.2177 120.0409 120.5782 118.9075 120.513 119.9618 119.9998 120.0383 119.3328 120.0426 120.6241 105.9791 105.8884 106.0058 112.7598 112.621 112.8526 110.2624 109.6861 106.3168 110.3664 110.0233 110.1076 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 5 19 3 3 3 4 4 4 5 5 5 20 20 14 14 14 1 1 1 8 8 8 13 13 13 21 21 21 7 7 7 13 13 13 21 21 21 7 7 8 8 21 21 3 3 3 6 6 6 22 22 22 6 6 6 23 23 23 24 24 24 7 7 7 25 25 25 26 26 26 8 8 8 27 27 27 28 28 28 9 9 9 29 29 29 30 30 30 6 6 15 15 6 6 14 14 2 2 13 13 13 13 33 33 14 14 34 34 15 15 35 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 3 3 3 19 19 19 19 19 19 19 19 19 14 14 20 20 20 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 7 7 7 37 38 39 37 38 39 37 38 39 13 16 40 41 42 6 9 22 3 9 22 3 9 22 3 9 22 10 23 24 10 23 24 10 23 24 14 15 14 15 14 15 11 25 26 11 25 26 11 25 26 12 27 28 12 27 28 12 27 28 12 29 30 12 29 30 12 29 30 11 31 32 11 31 32 11 31 32 10 31 32 10 31 32 10 31 32 2 16 2 16 17 33 17 33 18 34 18 34 18 35 18 35 17 36 17 36 16 36 16 97.7528 -36.236 -149.6555 -55.7368 64.2571 -175.629 57.6273 177.6212 -62.2648 -168.1785 -48.1845 71.9294 -87.556 94.2466 62.6601 -59.0814 -178.1059 166.6779 -67.6148 51.1761 41.8547 -83.0309 156.7752 -85.9075 149.2069 29.013 159.6626 34.777 -85.4168 40.1975 -83.28 163.0076 168.4541 44.9767 -68.7358 -75.0261 161.4965 47.784 -112.9675 66.6837 116.3965 -63.9523 -0.7702 178.8809 -53.1705 -176.3277 70.2847 68.0627 -55.0946 -168.4822 -171.6064 65.2363 -48.1513 35.3801 -86.4496 158.5368 159.3712 37.5414 -77.4722 -85.7551 152.4152 37.4015 -54.1009 -176.5035 68.8061 67.1944 -55.2082 -169.8986 -177.348 60.2494 -54.441 -84.8172 39.6515 155.6371 37.6054 162.0742 -81.9403 153.1279 -82.4034 33.5822 72.2114 -52.3809 -167.8874 -166.463 68.9447 -46.5618 -50.9244 -175.5167 68.9768 1.0805 179.2142 -178.5779 -0.4442 -179.3264 0.0117 0.3422 179.6803 178.5656 -1.0158 0.3462 -179.2352 -0.1357 179.8114 -179.462 0.4852 -0.1265 -179.8791 179.4481 -0.3046 0.0214 179.7726 -179.9257 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 292.2886999999998 AuxInfo=1/0/N:20,19,12,10,11,17,18,8,15,9,16,6,13,7,14,4,5,3,2,1/E:(16,17)/CRV:6.3,7.3,9.3,11.3,13.3,15.3,16.1,17.1/rA:42SSOO1O1CCCCCCCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;;s3s6;s6;s7;s8;s9;s10s11;s6;s2s13;s13;s14;s15;s16s17;s1;s2;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.063245 0.000000 1.679226 5.505675 0.000000 1.439025 7.728461 2.526743 0.000000 1.441960 7.188090 2.511097 2.494476 0.000000 4.006228 3.160780 2.403684 4.616143 4.432313 0.000000 2.711447 4.411605 1.450861 3.448079 2.931551 1.549186 0.000000 4.331585 3.918177 2.753973 4.620025 5.173120 1.541608 2.603906 0.000000 3.121963 5.011234 2.496210 3.353694 3.151960 2.570757 1.534176 3.410039 0.000000 4.211700 5.052984 3.022521 4.004470 5.203215 2.595546 3.051817 1.533521 3.240906 0.000000 3.562101 5.690995 3.061397 3.171465 4.027027 3.216252 2.608912 3.387030 1.530797 2.540999 0.000000 4.517743 5.068931 3.559728 4.166756 5.214926 2.942324 3.110123 2.586339 2.576346 1.533991 1.533849 0.000000 4.741645 2.777719 3.159277 5.646159 5.020998 1.516147 2.528122 2.482665 3.827938 3.886224 4.694177 4.433356 0.000000 6.101857 1.764875 4.535395 6.989277 6.260351 2.556213 3.716297 3.421562 4.795844 4.841663 5.665836 5.241797 1.401170 0.000000 4.445851 4.062718 3.060719 5.554878 4.743938 2.527418 2.979281 3.206568 4.487057 4.556806 5.406787 5.333362 1.407428 2.408173 0.000000 7.007636 2.694918 5.518635 8.033801 7.089189 3.843560 4.853216 4.617716 6.041196 6.105148 6.998106 6.615101 2.441538 1.398780 2.792121 0.000000 5.613925 4.545989 4.377099 6.812642 5.783619 3.818061 4.306675 4.454371 5.792617 5.875538 6.783850 6.682804 2.437757 2.783344 1.394681 2.417027 0.000000 6.800452 4.008917 5.455296 7.958353 6.882221 4.338286 5.092412 5.043413 6.464471 6.547499 7.481287 7.239295 2.822379 2.418195 2.422969 1.396378 1.399993 0.000000 1.738773 7.879997 2.576017 2.614469 2.632431 4.892804 3.907062 4.990923 4.711303 5.094618 5.113618 5.801219 5.245140 6.623130 4.509016 7.283504 5.420061 6.767245 0.000000 7.535348 1.810466 5.894806 7.975265 7.975889 3.563229 5.059998 3.564159 5.623024 4.563314 5.857801 4.806767 3.478188 2.788603 4.706415 3.674166 5.280724 4.859418 8.257550 0.000000 4.775121 2.592630 3.310215 5.241883 5.042638 1.126605 2.143191 2.164311 2.549176 2.908927 3.140640 2.745325 2.168704 2.664392 3.436255 4.053206 4.593779 4.843781 5.868240 3.103134 0.000000 2.982714 4.507557 2.050423 4.022886 2.723124 2.200477 1.120797 3.504378 2.170203 4.150836 3.539073 4.172020 2.567089 3.635325 2.784932 4.568763 3.917402 4.683278 4.032151 5.493567 2.707584 0.000000 4.154877 4.587671 2.630622 4.557473 5.138015 2.175087 2.978063 1.108667 4.053665 2.157535 4.099452 3.479436 2.630537 3.708750 2.852354 4.675527 4.021697 4.807394 4.423957 4.236104 3.079708 3.749355 0.000000 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0.09220 1.17449 0.81389 0.74386 0.61113 0.83088 0.90655 0.79786 0.01505 0.11420 0.02167 1.17430 0.81407 0.72431 0.63607 0.89557 0.90159 0.85837 0.13528 0.15860 0.11374 1.17425 0.81414 0.71967 0.65403 0.91054 0.87696 0.89051 0.21345 0.09400 0.17647 1.17427 0.81420 0.72281 0.63104 0.89360 0.88840 0.88439 0.15332 0.13050 0.12986 1.17427 0.81422 0.72180 0.62486 0.89370 0.87529 0.89973 0.15924 0.10872 0.14596 1.17428 0.81420 0.72492 0.61758 0.89645 0.89534 0.87425 0.12291 0.16689 0.08317 1.17438 0.81371 0.75598 0.38313 0.90505 0.90230 0.78480 -0.20575 -0.19186 0.09837 1.17431 0.81375 0.73648 0.68989 0.93177 0.87505 0.82302 0.21169 0.08039 0.22461 1.17433 0.81393 0.75229 0.53429 0.94099 0.90645 0.79000 0.19204 0.02700 0.23735 1.17439 0.81396 0.75694 0.51135 0.93248 0.90795 0.77942 0.19808 -0.07461 0.21412 1.17438 0.81407 0.75393 0.52717 0.91369 0.92765 0.78191 -0.02147 0.16018 0.22519 1.17438 0.81412 0.75485 0.52746 0.92033 0.91894 0.78482 0.06668 0.08683 0.20081 1.17404 0.81429 0.73130 0.78008 0.98899 0.90214 0.91788 0.22623 0.14055 0.15389 1.17419 0.81429 0.71947 0.83323 0.95888 0.90466 0.86793 0.25031 0.21106 0.15603 0.50289 0.24575 0.51117 0.23596 0.51431 0.25416 0.51993 0.29103 0.51069 0.26357 0.50930 0.23376 0.51134 0.26406 0.51666 0.28517 0.51520 0.27988 0.50701 0.22804 0.51714 0.29248 0.51573 0.28607 0.51633 0.21699 0.51580 0.22170 0.51985 0.25230 0.51933 0.24589 0.49584 0.20229 0.49623 0.21171 0.49653 0.20814 0.51156 0.22537 0.51066 0.22135 0.50853 0.22901 -1.3013 1.8334 -3.5862 4.2327 -143.8136 -121.2026 -138.4823 7.3452 -4.0922 -7.8965 -9.3141 13.2969 -3.9828 7.3452 -4.0922 -7.8965 -78.4133 66.5164 -5.1190 0.4840 55.2150 -40.3667 13.0040 15.6564 -25.6226 -38.0064 -5932.8386 -2432.2750 -789.4830 -40.7406 97.4456 -60.6703 12.9761 122.3363 59.2041 -1227.5886 -1145.6760 -566.7740 -44.4554 11.5712 -32.4768 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 292.2886999999998 AuxInfo=1/0/N:20,19,12,10,11,17,18,8,15,9,16,6,13,7,14,4,5,3,2,1/E:(16,17)/CRV:6.3,7.3,9.3,11.3,13.3,15.3,16.1,17.1/rA:42SSOO1O1CCCCCCCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;;s3s6;s6;s7;s8;s9;s10s11;s6;s2s13;s13;s14;s15;s16s17;s1;s2;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.903090 0.000000 1.874046 5.490427 0.000000 1.618817 7.944103 2.869128 0.000000 1.622413 6.646590 2.853358 2.808693 0.000000 4.170981 3.246734 2.444037 5.099859 4.552639 0.000000 2.824368 4.231472 1.493113 3.731751 3.139853 1.564676 0.000000 4.714455 4.293581 2.848800 5.391209 5.526313 1.559844 2.649653 0.000000 3.344675 4.777478 2.530859 3.632914 3.644935 2.610248 1.544836 3.430859 0.000000 4.733218 5.436044 3.097745 4.925900 5.807860 2.659420 3.111546 1.551909 3.281365 0.000000 3.977080 5.703912 3.089349 3.744386 4.738844 3.292265 2.639181 3.423821 1.544233 2.585797 0.000000 4.991357 5.394481 3.625909 4.928726 5.873260 3.079496 3.189401 2.637938 2.621637 1.550657 1.549125 0.000000 4.747130 2.878516 3.201295 5.995157 4.843664 1.530305 2.559125 2.539784 3.882252 3.965538 4.780124 4.587777 0.000000 5.955464 1.857980 4.530316 7.223449 5.776002 2.593329 3.630312 3.637883 4.725445 5.063537 5.727573 5.482481 1.425129 0.000000 4.540858 4.177872 3.200818 5.942688 4.721664 2.554679 3.181715 3.134444 4.696912 4.518310 5.545021 5.431797 1.422291 2.435398 0.000000 6.789474 2.804508 5.521982 8.197791 6.465078 3.889835 4.807860 4.813966 6.012757 6.311796 7.077967 6.856761 2.470660 1.416326 2.809381 0.000000 5.588907 4.680637 4.494733 7.092679 5.544053 3.864667 4.478695 4.444277 5.989240 5.880400 6.928507 6.813455 2.473874 2.824583 1.409810 2.438492 0.000000 6.640226 4.138338 5.516224 8.148585 6.370603 4.393980 5.161446 5.148946 6.558966 6.663791 7.603091 7.436390 2.864134 2.456013 2.444883 1.411432 1.413841 0.000000 1.898181 7.856578 2.773980 2.873690 2.893956 5.042939 4.100507 5.280789 4.996198 5.466630 5.472761 6.168929 5.256378 6.541624 4.533305 7.112024 5.322323 6.592405 0.000000 7.965387 1.894595 6.293365 8.886655 8.024914 3.853414 5.218430 4.238140 5.720596 5.323998 6.227300 5.442756 3.648886 2.863943 4.847972 3.656303 5.357211 4.862650 8.762390 0.000000 4.926357 2.574935 3.332903 5.714917 5.143701 1.107771 2.114688 2.173155 2.581196 3.016418 3.262465 2.964352 2.133571 2.623951 3.436216 4.036786 4.606944 4.850913 6.017548 3.205254 0.000000 2.899789 4.093135 2.108811 4.066911 2.623605 2.182316 1.109278 3.538935 2.161742 4.198106 3.549725 4.232067 2.574753 3.409764 3.112194 4.414604 4.190658 4.747008 4.168584 5.414498 2.604022 0.000000 4.609354 4.944204 2.804856 5.406489 5.530181 2.188003 3.086849 1.105690 4.136865 2.167767 4.178074 3.529207 2.660242 3.901163 2.714137 4.846000 3.952093 4.874731 4.767643 4.894683 3.067919 3.865127 0.000000 5.797977 3.986341 3.927784 6.483786 6.514747 2.151615 3.536495 1.109197 4.215787 2.187612 4.168757 3.103539 2.805783 3.547849 3.553831 4.679948 4.683464 5.161786 6.329416 3.478883 2.370866 4.321054 1.767194 0.000000 4.322907 4.109420 3.446010 4.688067 4.337570 2.766437 2.138138 3.778133 1.109422 3.802737 2.185206 2.939958 3.931186 4.454746 4.994512 5.774411 6.199946 6.536603 5.966659 5.135723 2.295128 2.475350 4.636676 4.325291 0.000000 2.979888 5.554784 2.852194 3.106607 3.045206 3.536800 2.165852 4.423664 1.108830 4.221801 2.170677 3.550417 4.628505 5.453603 5.286452 6.641472 6.503900 7.105789 4.822607 6.686194 3.582860 2.394335 5.002328 5.274825 1.770892 0.000000 4.046030 6.200467 2.630078 4.103750 5.331440 3.120336 3.138408 2.177067 3.370859 1.106723 2.641615 2.161134 4.344703 5.607550 4.615782 6.781500 5.983998 6.948293 4.640003 6.271370 3.711687 4.212423 2.351572 3.053310 4.157639 4.101778 0.000000 5.730850 6.028453 4.111077 5.839733 6.876812 3.539796 4.194273 2.159820 4.343950 1.108218 3.488191 2.186389 4.696751 5.708296 5.195537 6.900998 6.479835 7.240439 6.284472 5.573526 3.814977 5.263864 2.588740 2.351518 4.781745 5.290678 1.775905 0.000000 4.734771 6.234608 4.108377 4.267806 5.345573 4.228628 3.546384 4.429427 2.151779 3.520988 1.108365 2.182592 5.703303 6.514893 6.560346 7.887485 7.922436 8.514031 6.356162 6.775992 3.989598 4.309646 5.248669 5.057967 2.450936 2.467432 3.633301 4.281585 0.000000 3.456172 6.565162 2.863504 2.920247 4.505986 3.807438 2.963783 3.747468 2.174307 2.747824 1.107271 2.172921 5.221974 6.338712 5.733282 7.620703 7.121926 7.966656 4.835518 7.089911 4.050902 3.877690 4.257043 4.640213 3.088831 2.456292 2.345573 3.606091 1.772471 0.000000 5.664262 4.641037 4.205441 5.772951 6.319081 2.989716 3.408340 2.779542 2.839773 2.202746 2.198497 1.110324 4.415454 5.048085 5.484558 6.450584 6.795453 7.214384 6.903950 4.590644 2.496904 4.322224 3.838176 2.916603 2.727606 3.860629 3.076679 2.689011 2.588309 3.099378 0.000000 5.747100 6.361383 4.527595 5.417641 6.738854 4.165380 4.245914 3.524114 3.531999 2.172550 2.163074 1.107944 5.655983 6.537117 6.455891 7.908496 7.838003 8.485677 6.881792 6.232714 4.023576 5.292408 4.325803 3.867125 3.839869 4.323191 2.628817 2.350777 2.403019 2.539047 1.772671 0.000000 3.859146 5.044309 2.566213 5.203269 4.345013 2.724582 3.046745 2.982156 4.557252 4.135688 5.235533 5.187726 2.167388 3.424755 1.095814 3.905160 2.176045 3.438541 3.615995 5.633465 3.781705 3.174855 2.317174 3.647172 5.086092 5.082079 3.992350 4.819644 6.304951 5.220346 5.460897 6.146373 0.000000 7.757794 2.880302 6.523734 9.151058 7.317443 4.760323 5.685461 5.707118 6.762189 7.180593 7.855105 7.611077 3.452721 2.168908 3.904174 1.094938 3.436545 2.181826 8.155551 3.688703 4.710572 5.240261 5.830931 5.451473 6.378202 7.380431 7.730962 7.734780 8.585007 8.483668 7.084144 8.645339 4.999902 0.000000 5.814615 5.776584 4.930098 7.332767 5.826741 4.730257 5.193139 5.149899 6.734291 6.501074 7.622775 7.548722 3.461658 3.920630 2.175816 3.434079 1.096070 2.179858 5.189582 6.399333 5.571843 4.910945 4.473933 5.460076 7.063347 7.168920 6.458091 7.060355 8.651403 7.681481 7.644047 8.537272 2.506439 4.347474 0.000000 7.529242 4.980426 6.519336 9.077681 7.173808 5.489397 6.217523 6.208364 7.617751 7.729192 8.689723 8.529063 3.959561 3.447179 3.441498 2.177221 2.185606 1.095450 7.341141 5.648787 5.925669 5.739252 5.875273 6.179101 7.580482 8.119436 7.993661 8.271252 9.596630 9.036598 8.296315 9.574038 4.349228 2.515809 2.520545 0.000000 2.440389 8.067116 2.814268 3.034479 3.769766 5.041295 4.288886 4.947437 5.143460 4.974042 5.332502 5.834556 5.388833 6.761442 4.670416 7.404446 5.558538 6.894411 1.097783 8.752353 6.051957 4.614387 4.340535 5.984334 6.165724 5.128841 4.048581 5.660048 6.262514 4.599669 6.660400 6.441614 3.631593 8.481048 5.418055 7.680996 0.000000 2.438787 7.382843 2.901537 3.761149 2.986150 4.816130 4.062405 5.182404 5.214566 5.675037 5.891782 6.473893 4.712947 5.915919 3.803727 6.314844 4.398943 5.670205 1.097328 8.329130 5.827369 3.953266 4.590565 6.150589 6.067460 5.139284 4.995228 6.493837 6.833287 5.421367 7.079066 7.295937 2.967348 7.351078 4.185060 6.350375 1.827929 0.000000 2.441438 8.812599 3.752212 3.072240 3.174455 6.071281 5.010173 6.353409 5.757474 6.450353 6.227321 7.058025 6.278271 7.517487 5.539672 8.033579 6.220924 7.466788 1.098786 9.801764 7.006434 4.983334 5.858782 7.413414 6.736642 5.408461 5.571152 7.265164 7.014187 5.512142 7.828677 7.714705 4.659467 9.052949 5.999836 8.147461 1.827668 1.829748 0.000000 7.493472 2.499214 5.725921 8.313678 7.766378 3.324218 4.784428 3.369317 5.273568 4.373482 5.564479 4.606365 3.404675 3.058415 4.567309 4.047826 5.282660 5.069660 8.245170 1.100877 2.769342 5.191882 4.065323 2.495451 4.833624 6.316237 5.359550 4.524345 6.175001 6.370312 3.819273 5.345983 5.185731 4.339169 6.275952 5.951862 8.117642 7.897603 9.309881 0.000000 8.548495 2.490967 6.865523 9.580945 8.589201 4.486389 5.911344 4.788444 6.599835 6.015554 7.147630 6.335602 3.950527 3.015549 4.931765 3.392719 5.174949 4.513351 9.157334 1.100382 4.035037 6.036603 5.247440 3.974957 6.085690 7.549132 6.916882 6.194850 7.769291 7.943574 5.556634 7.130996 5.798077 3.278203 6.160784 5.148751 9.144048 8.620500 10.205074 1.807194 0.000000 8.720251 2.444467 7.087165 9.537300 8.743416 4.653632 5.913924 5.028078 6.175521 5.913977 6.601351 5.796657 4.634885 3.827542 5.896802 4.601019 6.428182 5.876207 9.653868 1.101500 3.830939 6.121117 5.795600 4.249258 5.452166 7.125836 6.923156 6.110357 6.993073 7.551088 4.817423 6.479429 6.659657 4.474726 7.481341 6.619654 9.646591 9.275506 10.678853 1.804339 1.804861 0.000000 0.3921623 0.1987678 0.1577820 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= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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= 14878 NPrTT= 72874 LenC2= 13214 LenP2D= 40786. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 6.29D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 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= 42 MxSgA2= 42. 1 Closed 1 0 1 -1604.41225673759 -1604.50591266857 -0.093655930979 -1604.94482939364 -0.438916725072 -1604.93211772449 0.012711669152 -1605.09006688662 -0.157949162134 -1605.10377362707 -0.013706740444 -1605.10550480561 -0.001731178540 -1605.10617541880 -0.000670613189 -1605.10622700055 -0.000051581758 -1605.10623008599 -0.000003085439 -1605.10619284176 0.000037244231 -1605.10619652992 -0.000003688162 -1605.10619573896 0.000000790968 -1605.10619673939 -0.000001000431 -1605.10619677313 -0.000000033739 -1605.10619677443 -0.000000001303 -1605.10619677463 -0.000000000200 -1605.10619677474 -0.000000000115 -1605.10619677468 0.000000000065 -1605.10619677 19 1.601142042599e+03 -7.832579290083e+03 2.598773774128e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 224554 IEndB= 224554 NGot= 402653184 MDV= 402513131 LenX= 402513131 LenY= 402445090 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. -5.11962806e-01 7.21322222e-01 -1.41092142e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 16 16 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.071423487 0.048001414 -0.071151862 -0.007901166 -0.020049534 0.040489425 -0.043813597 -0.009199338 -0.036191599 0.124695782 -0.136290425 -0.054706931 0.011754828 0.073538628 0.178344132 -0.005104010 -0.003391178 0.008580416 -0.010732327 -0.000492980 0.022420039 -0.000931825 0.000708640 -0.010963790 0.006675386 -0.000300112 0.014719467 0.005381336 -0.001777897 -0.011378307 0.010514785 -0.004883207 -0.001112988 0.003496209 -0.009078144 -0.001551174 0.009646539 -0.003052156 0.000530857 -0.003472512 0.009761178 -0.005221149 0.007249469 0.001929251 -0.003513037 -0.008475905 0.007461484 0.000190870 0.001705723 0.009185298 -0.003421028 -0.006457940 0.008214109 -0.000595429 -0.002325490 0.059423665 -0.058493721 -0.000569079 -0.015250018 -0.023048046 0.000867469 0.011562911 -0.006156658 -0.001696634 -0.008837467 -0.000958853 -0.001780153 -0.000832981 0.001301136 0.008086208 0.005029980 0.000012970 -0.001966107 0.002107621 -0.002724890 -0.002262834 -0.000203167 -0.002545393 -0.002114537 -0.003298378 0.001787157 -0.001550114 -0.000076401 -0.001179494 -0.001210605 0.000985883 0.002243267 -0.005055598 -0.003308374 0.002678125 -0.001501773 -0.001694144 0.001178834 0.000741628 0.000563317 0.000017326 0.001643171 -0.000004521 -0.000105829 -0.001070154 -0.002262857 0.001078973 0.001171134 0.004449759 -0.001769933 -0.003827539 0.003781628 -0.000230541 -0.000976579 -0.006894433 0.004750819 -0.000583484 -0.004809831 0.008672409 0.003058031 -0.007555383 0.005617002 -0.005249714 -0.002025939 0.003237559 -0.004109821 0.001896095 -0.002803544 -0.000524716 -0.003031999 0.001973416 0.178344132 0.028605134 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1605.20466146232 -1605.20467956711 -0.000018104792 -1605.20467804503 0.000001522078 -1605.20467977175 -0.000001726716 -1605.20467984998 -0.000000078238 -1605.20467986155 -0.000000011570 -1605.20467986930 -0.000000007751 -1605.20467987003 -0.000000000724 -1605.20467987003 0.000000000003 -1605.20467987008 -0.000000000053 -1605.20467987 10 1.598940556283e+03 -7.681196859403e+03 2.524935355589e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 224554 IEndB= 224554 NGot= 402653184 MDV= 402513131 LenX= 402513131 LenY= 402445090 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 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 -88.313804 -88.083113 -18.803743 -18.784245 -18.782595 -9.965173 -9.959287 -9.938656 -9.924471 -9.921748 -9.914964 -9.914573 -9.914238 -9.913495 -9.909952 -9.895344 -9.892974 -9.886401 -9.885578 -9.884114 -7.904608 -7.683908 -5.924331 -5.923120 -5.921737 -5.707407 -5.702678 -5.692422 -0.998011 -0.918880 -0.897009 -0.793039 -0.749125 -0.728901 -0.722706 -0.707085 -0.684640 -0.671031 -0.660372 -0.607445 -0.595097 -0.586421 -0.576057 -0.546510 -0.524135 -0.502748 -0.490478 -0.468398 -0.458571 -0.448675 -0.442111 -0.428434 -0.423615 -0.412080 -0.409875 -0.399271 -0.397843 -0.393669 -0.386675 -0.380574 -0.373732 -0.366030 -0.360858 -0.360350 -0.349984 -0.336312 -0.333511 -0.322140 -0.314965 -0.303532 -0.297732 -0.286484 -0.281494 -0.279370 -0.275335 -0.267133 -0.264003 -0.258408 -0.253108 -0.252578 -0.237876 -0.230851 -0.224683 -0.195937 -0.121592 -0.061414 -0.052668 -0.046192 -0.019908 0.012309 0.013280 0.021526 0.053451 0.073037 0.083263 0.086351 0.098538 0.104566 0.109751 0.111059 0.121117 0.123501 0.126817 0.131396 0.133954 0.137516 0.143894 0.147251 0.150710 0.154788 0.157854 0.165804 0.169888 0.173990 0.182749 0.187309 0.189210 0.206709 0.211593 0.216212 0.222782 0.223709 0.226638 0.230862 0.232040 0.238256 0.248938 0.255183 0.260844 0.265072 0.273721 0.279377 0.282569 0.291444 0.294702 0.299669 0.304715 0.317773 0.323383 0.332777 0.345348 0.350111 0.357315 0.366807 0.372823 0.376804 0.384292 0.391294 0.396498 0.402227 0.408940 0.416990 0.425937 0.432693 0.442068 0.448567 0.450618 0.458504 0.473887 0.480287 0.493967 0.496821 0.505401 0.511327 0.519854 0.542614 0.547032 0.563467 0.572082 0.581638 0.591774 0.605520 0.611472 0.611897 0.624989 0.646326 0.657786 0.664633 0.674660 0.702438 0.705851 0.720860 0.735969 0.753504 0.761705 0.776890 0.779400 0.807708 0.824369 0.828251 0.857300 0.876277 0.895692 0.902046 0.914885 0.921157 0.947938 0.966244 0.974386 0.987351 1.008979 1.010535 1.024869 1.033056 1.041478 1.055926 1.069149 1.077837 1.100913 1.108922 1.113930 1.123416 1.134386 1.135861 1.155128 1.163262 1.176311 1.199237 1.214572 1.223537 1.238119 1.250090 1.282647 1.309626 1.367175 1.376124 1.399446 1.455902 1.495512 1.503244 1.538769 1.729808 5.033780 5.059443 5.139613 5.152769 5.192142 5.205023 7.232413 7.505803 22.328399 22.494028 22.500766 22.544716 22.555209 22.574373 22.576488 22.606451 22.664863 22.678331 22.681696 22.692844 22.700784 22.730702 22.789294 41.389734 41.403911 41.507847 191.451699 191.760831 121.098410 121.096148 29.118183 29.118885 29.118768 15.953851 15.959161 15.954968 15.954459 15.956843 15.956281 15.955453 15.954555 15.955987 15.953948 15.957649 15.956753 15.958480 15.958074 15.958189 18.407313 18.393147 17.470107 17.475357 17.477007 17.453384 17.460640 17.473648 2.574781 2.645646 2.873088 1.503913 1.545344 1.745198 1.759720 1.454812 1.447784 1.619353 1.592756 2.303770 1.577736 1.613350 1.709941 1.510862 1.639796 1.613498 1.404311 1.460225 1.207849 1.878403 1.512858 1.141044 1.254705 1.279336 1.288421 1.228971 1.897580 1.296231 1.125521 1.020259 1.250586 1.241955 1.234030 1.374217 1.398008 1.302874 1.324617 1.319324 1.480460 1.431195 1.458569 1.282665 1.683390 1.558070 1.529912 1.513503 1.859934 2.190294 1.948999 2.228522 2.130823 1.250847 1.335951 1.908824 3.394992 2.986439 1.483941 1.439233 2.633312 2.855314 1.869706 2.230412 1.472820 1.209185 1.331682 1.552679 1.285691 1.267937 1.131445 1.186783 1.177600 1.186325 1.217374 1.233167 1.185126 1.108901 1.237600 1.246101 1.327069 1.257279 1.279984 1.284046 1.337409 1.334746 1.467075 1.486409 1.248456 1.185347 1.313663 1.198989 1.296563 1.387693 1.335993 1.361122 1.444736 1.335504 1.387357 1.473943 1.408904 1.390597 1.486915 1.403100 1.299512 1.563744 1.540303 1.488071 1.432655 1.640116 1.567812 1.399643 1.865068 1.583131 1.803390 1.660232 1.570925 1.676089 1.972137 2.204474 1.719709 2.167824 1.914928 2.198621 2.217555 2.183561 2.218635 2.132711 2.391427 1.994208 1.926044 2.273434 2.382177 2.465599 2.035838 2.544025 2.517424 2.161051 1.865621 2.111262 2.005482 2.031285 2.364519 2.280737 2.317750 2.967961 2.319675 2.611783 2.382904 2.502384 2.402595 2.453720 2.295957 2.449036 2.530983 2.519735 2.434235 2.683053 2.472890 2.522932 2.357683 2.671205 2.849343 2.823227 3.088383 2.955581 2.966410 2.966726 2.912628 2.928581 2.891644 2.917735 3.033020 3.007985 2.921441 2.853522 2.852884 2.854656 2.686392 2.637109 2.753879 2.755485 2.910055 2.813333 2.697134 2.712809 2.933931 2.766258 3.097883 2.843190 3.009829 2.692182 2.808823 3.334638 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0.75432 0.53671 0.88543 0.90400 0.81608 0.01522 0.15220 0.19607 1.17441 0.81415 0.75479 0.54104 0.89507 0.89851 0.81209 0.08907 0.12154 0.14706 1.17431 0.81423 0.73958 0.79057 0.98056 0.86322 0.84541 0.21241 0.16534 0.14409 1.17430 0.81434 0.72267 0.81737 0.92061 0.88782 0.87311 0.23533 0.21131 0.18346 0.50956 0.24861 0.51281 0.21868 0.51653 0.25645 0.51644 0.28321 0.51137 0.27306 0.51202 0.25372 0.51310 0.27061 0.51549 0.29206 0.51457 0.28655 0.51163 0.26251 0.51402 0.29944 0.51526 0.29083 0.51471 0.23462 0.51380 0.22885 0.51623 0.25859 0.51532 0.25285 0.50005 0.21361 0.50075 0.21591 0.50059 0.21440 0.50902 0.23009 0.50744 0.22416 0.50670 0.23705 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 S S O O O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H 1.045370 0.159969 -0.450891 -0.509339 -0.520731 -0.252432 -0.042772 -0.439444 -0.466268 -0.400462 -0.379732 -0.363512 0.563647 -0.519725 -0.372959 -0.191106 -0.248553 -0.247727 -0.729720 -0.840324 0.241833 0.268507 0.227025 0.200355 0.215563 0.234256 0.216288 0.192448 0.198881 0.225859 0.186543 0.193911 0.250673 0.257348 0.225180 0.231823 0.286341 0.283340 0.285007 0.260896 0.268393 0.256243 0.00000 -9.52866855e-01 3.41751715e-01 -1.68119194e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.4219 0.8686 -4.2732 4.9880 -141.6083 -120.3734 -141.2878 6.5741 -7.5587 -9.9341 -7.1851 14.0498 -6.8647 6.5741 -7.5587 -9.9341 -129.9968 39.4603 -43.9846 -4.4037 33.5024 -48.5693 4.9513 0.8285 -38.2403 -27.9607 -5979.4375 -2710.5012 -1038.4035 -46.3869 -14.8835 -92.0645 -37.7599 89.6091 37.9986 -1198.1576 -1196.6835 -649.1587 -50.7083 -16.9098 -72.7539 0 -1605.2046799 3.481E-9 1.648E-5 -5.3419468,10.4456643,-5.1037175,4.8876583,-5.6197444,-7.385765 C01 [X(C15H22O3S2)] -0.9528669 0.3417517 -1.6811919 @ 0.000006551 0.000065005 0.000010060 -0.000014156 -0.000017531 0.000012286 -0.000047803 0.000008621 0.000008547 0.000014786 -0.000025920 0.000015585 0.000020095 -0.000021557 -0.000039882 -0.000017544 0.000023316 0.000001030 0.000044525 -0.000023573 -0.000020043 -0.000013227 0.000000010 -0.000008063 -0.000019427 0.000015688 -0.000039073 -0.000000566 0.000001167 -0.000005957 0.000003180 -0.000018159 -0.000009629 0.000001244 0.000001859 0.000002046 0.000032751 -0.000024960 0.000017474 0.000010305 0.000061771 -0.000025739 -0.000009487 0.000008067 -0.000000905 -0.000007145 -0.000028142 0.000017537 -0.000005627 -0.000002158 0.000012481 0.000011724 0.000013070 0.000004858 -0.000019760 -0.000050384 0.000053816 -0.000003227 -0.000015301 -0.000020713 -0.000000994 -0.000002814 -0.000001543 0.000002024 0.000000304 0.000006769 0.000000019 0.000003263 -0.000001364 0.000003697 0.000004639 -0.000004846 0.000000051 -0.000004376 0.000005997 0.000008191 -0.000010828 0.000003626 -0.000007019 0.000003760 -0.000004367 -0.000000476 0.000005298 -0.000007206 -0.000007017 -0.000004273 -0.000006617 0.000000825 -0.000001131 -0.000000004 -0.000003197 -0.000001868 -0.000006224 -0.000007833 -0.000002830 -0.000009051 0.000002098 0.000003905 0.000006936 0.000002741 0.000005158 0.000001883 0.000006521 0.000004464 0.000011550 0.000002438 0.000001162 0.000006230 0.000008081 0.000006545 -0.000000873 0.000006714 0.000000281 0.000004811 0.000002713 0.000003447 0.000000051 -0.000006495 0.000003753 -0.000000969 0.000000574 0.000005926 0.000004615 -0.000000850 0.000005326 0.000004881 292.2886999999998 AuxInfo=1/0/N:20,19,12,10,11,17,18,8,15,9,16,6,13,7,14,4,5,3,2,1/E:(16,17)/CRV:6.3,7.3,9.3,11.3,13.3,15.3,16.1,17.1/rA:42SSOO1O1CCCCCCCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;;s3s6;s6;s7;s8;s9;s10s11;s6;s2s13;s13;s14;s15;s16s17;s1;s2;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000284313 EM64L-G09RevD.01 30-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C15H22O3S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 292.2886999999998 0 1 AuxInfo=1/0/N:20,19,12,10,11,17,18,8,15,9,16,6,13,7,14,4,5,3,2,1/E:(16,17)/CRV:6.3,7.3,9.3,11.3,13.3,15.3,16.1,17.1/rA:42SSOO1O1CCCCCCCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;;s3s6;s6;s7;s8;s9;s10s11;s6;s2s13;s13;s14;s15;s16s17;s1;s2;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20405.inp" -scrdir="/scratch/" chk=000284313-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000284313 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 32 32 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000548 0.000128 0.090194 0.026621 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.692052e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1952.1162444357 260 592 260 84 84 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 42 42 42 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 0 292.2886999999998 AuxInfo=1/0/N:20,19,12,10,11,17,18,8,15,9,16,6,13,7,14,4,5,3,2,1/E:(16,17)/CRV:6.3,7.3,9.3,11.3,13.3,15.3,16.1,17.1/rA:42SSOO1O1CCCCCCCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;;s3s6;s6;s7;s8;s9;s10s11;s6;s2s13;s13;s14;s15;s16s17;s1;s2;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.903090 0.000000 1.874046 5.490427 0.000000 1.618817 7.944103 2.869127 0.000000 1.622413 6.646590 2.853358 2.808694 0.000000 4.170981 3.246734 2.444038 5.099859 4.552639 0.000000 2.824368 4.231472 1.493113 3.731750 3.139853 1.564677 0.000000 4.714455 4.293581 2.848801 5.391209 5.526313 1.559844 2.649653 0.000000 3.344676 4.777477 2.530860 3.632914 3.644936 2.610248 1.544837 3.430860 0.000000 4.733218 5.436044 3.097745 4.925900 5.807861 2.659420 3.111546 1.551909 3.281365 0.000000 3.977080 5.703912 3.089350 3.744386 4.738845 3.292266 2.639182 3.423821 1.544233 2.585797 0.000000 4.991357 5.394481 3.625909 4.928726 5.873260 3.079496 3.189402 2.637938 2.621637 1.550657 1.549125 0.000000 4.747130 2.878516 3.201295 5.995157 4.843664 1.530305 2.559125 2.539784 3.882252 3.965538 4.780124 4.587778 0.000000 5.955464 1.857981 4.530316 7.223448 5.776002 2.593329 3.630312 3.637883 4.725444 5.063536 5.727573 5.482481 1.425129 0.000000 4.540858 4.177872 3.200818 5.942688 4.721663 2.554679 3.181715 3.134444 4.696912 4.518310 5.545021 5.431797 1.422291 2.435398 0.000000 6.789474 2.804508 5.521983 8.197790 6.465078 3.889835 4.807860 4.813965 6.012757 6.311795 7.077967 6.856761 2.470659 1.416326 2.809382 0.000000 5.588907 4.680636 4.494733 7.092679 5.544053 3.864666 4.478694 4.444276 5.989239 5.880400 6.928507 6.813454 2.473873 2.824582 1.409809 2.438492 0.000000 6.640225 4.138337 5.516224 8.148585 6.370602 4.393979 5.161445 5.148945 6.558966 6.663791 7.603091 7.436390 2.864133 2.456013 2.444883 1.411432 1.413840 0.000000 1.898181 7.856579 2.773980 2.873690 2.893956 5.042939 4.100507 5.280789 4.996199 5.466629 5.472761 6.168929 5.256378 6.541624 4.533305 7.112024 5.322323 6.592405 0.000000 7.965388 1.894596 6.293366 8.886655 8.024914 3.853415 5.218431 4.238140 5.720596 5.323998 6.227300 5.442756 3.648887 2.863944 4.847973 3.656304 5.357211 4.862650 8.762390 0.000000 4.926357 2.574936 3.332903 5.714916 5.143700 1.107771 2.114687 2.173155 2.581196 3.016417 3.262465 2.964352 2.133571 2.623951 3.436215 4.036786 4.606943 4.850912 6.017548 3.205255 0.000000 2.899789 4.093135 2.108812 4.066911 2.623605 2.182316 1.109278 3.538935 2.161742 4.198106 3.549726 4.232067 2.574752 3.409764 3.112194 4.414604 4.190658 4.747008 4.168585 5.414498 2.604021 0.000000 4.609354 4.944203 2.804856 5.406489 5.530181 2.188002 3.086848 1.105690 4.136865 2.167767 4.178075 3.529207 2.660242 3.901162 2.714137 4.846000 3.952092 4.874730 4.767643 4.894683 3.067918 3.865127 0.000000 5.797977 3.986341 3.927784 6.483786 6.514747 2.151615 3.536495 1.109197 4.215786 2.187611 4.168757 3.103539 2.805783 3.547849 3.553831 4.679948 4.683463 5.161786 6.329416 3.478882 2.370865 4.321054 1.767193 0.000000 4.322907 4.109420 3.446011 4.688067 4.337570 2.766437 2.138139 3.778133 1.109422 3.802737 2.185207 2.939958 3.931186 4.454746 4.994512 5.774411 6.199945 6.536602 5.966659 5.135723 2.295128 2.475351 4.636676 4.325290 0.000000 2.979888 5.554784 2.852195 3.106606 3.045206 3.536800 2.165852 4.423665 1.108830 4.221801 2.170678 3.550418 4.628505 5.453603 5.286452 6.641471 6.503900 7.105789 4.822607 6.686194 3.582860 2.394335 5.002328 5.274825 1.770893 0.000000 4.046031 6.200467 2.630078 4.103750 5.331441 3.120336 3.138408 2.177068 3.370860 1.106723 2.641616 2.161134 4.344704 5.607550 4.615782 6.781501 5.983998 6.948293 4.640004 6.271370 3.711687 4.212423 2.351573 3.053310 4.157640 4.101779 0.000000 5.730850 6.028453 4.111077 5.839733 6.876812 3.539796 4.194273 2.159820 4.343950 1.108218 3.488192 2.186389 4.696751 5.708296 5.195538 6.900998 6.479835 7.240439 6.284472 5.573527 3.814977 5.263864 2.588740 2.351518 4.781745 5.290679 1.775905 0.000000 4.734772 6.234607 4.108378 4.267806 5.345574 4.228628 3.546384 4.429427 2.151779 3.520988 1.108365 2.182592 5.703303 6.514892 6.560346 7.887484 7.922435 8.514030 6.356163 6.775992 3.989598 4.309646 5.248669 5.057967 2.450936 2.467433 3.633302 4.281586 0.000000 3.456173 6.565162 2.863504 2.920247 4.505987 3.807438 2.963783 3.747468 2.174307 2.747824 1.107270 2.172921 5.221974 6.338712 5.733282 7.620703 7.121925 7.966655 4.835518 7.089911 4.050901 3.877690 4.257044 4.640213 3.088831 2.456293 2.345573 3.606091 1.772472 0.000000 5.664263 4.641036 4.205441 5.772951 6.319081 2.989716 3.408340 2.779542 2.839773 2.202746 2.198497 1.110324 4.415454 5.048084 5.484558 6.450584 6.795452 7.214383 6.903950 4.590643 2.496903 4.322223 3.838176 2.916603 2.727605 3.860629 3.076680 2.689012 2.588309 3.099378 0.000000 5.747100 6.361383 4.527595 5.417641 6.738854 4.165380 4.245915 3.524114 3.531999 2.172550 2.163074 1.107944 5.655983 6.537117 6.455891 7.908496 7.838002 8.485677 6.881792 6.232714 4.023576 5.292408 4.325804 3.867125 3.839869 4.323191 2.628816 2.350777 2.403019 2.539046 1.772672 0.000000 3.859147 5.044308 2.566213 5.203270 4.345013 2.724582 3.046745 2.982156 4.557252 4.135688 5.235534 5.187726 2.167388 3.424754 1.095813 3.905159 2.176044 3.438541 3.615996 5.633465 3.781704 3.174855 2.317174 3.647172 5.086092 5.082079 3.992351 4.819645 6.304952 5.220347 5.460897 6.146373 0.000000 7.757794 2.880302 6.523734 9.151058 7.317443 4.760323 5.685461 5.707117 6.762189 7.180593 7.855106 7.611077 3.452721 2.168908 3.904174 1.094938 3.436544 2.181825 8.155551 3.688703 4.710572 5.240261 5.830931 5.451473 6.378203 7.380431 7.730963 7.734781 8.585007 8.483668 7.084143 8.645339 4.999901 0.000000 5.814616 5.776584 4.930098 7.332768 5.826741 4.730257 5.193139 5.149899 6.734292 6.501073 7.622776 7.548722 3.461658 3.920629 2.175816 3.434079 1.096070 2.179857 5.189583 6.399334 5.571842 4.910945 4.473933 5.460075 7.063348 7.168920 6.458092 7.060355 8.651403 7.681481 7.644046 8.537272 2.506439 4.347473 0.000000 7.529242 4.980426 6.519336 9.077681 7.173807 5.489397 6.217523 6.208363 7.617751 7.729191 8.689723 8.529063 3.959560 3.447178 3.441498 2.177221 2.185606 1.095450 7.341141 5.648787 5.925668 5.739251 5.875272 6.179100 7.580482 8.119435 7.993661 8.271252 9.596630 9.036597 8.296314 9.574038 4.349228 2.515809 2.520545 0.000000 2.440389 8.067115 2.814267 3.034480 3.769766 5.041294 4.288885 4.947437 5.143461 4.974042 5.332503 5.834555 5.388832 6.761441 4.670415 7.404445 5.558537 6.894411 1.097782 8.752353 6.051956 4.614387 4.340535 5.984334 6.165724 5.128841 4.048581 5.660048 6.262514 4.599669 6.660400 6.441613 3.631593 8.481047 5.418055 7.680995 0.000000 2.438787 7.382843 2.901537 3.761149 2.986150 4.816130 4.062405 5.182404 5.214567 5.675037 5.891783 6.473893 4.712947 5.915920 3.803727 6.314845 4.398943 5.670205 1.097329 8.329130 5.827369 3.953266 4.590565 6.150589 6.067460 5.139284 4.995229 6.493838 6.833288 5.421368 7.079066 7.295937 2.967349 7.351078 4.185061 6.350375 1.827929 0.000000 2.441437 8.812599 3.752212 3.072241 3.174455 6.071281 5.010173 6.353409 5.757474 6.450353 6.227322 7.058025 6.278272 7.517486 5.539671 8.033580 6.220924 7.466787 1.098787 9.801764 7.006433 4.983334 5.858782 7.413414 6.736642 5.408461 5.571152 7.265165 7.014188 5.512142 7.828677 7.714704 4.659468 9.052949 5.999837 8.147461 1.827668 1.829748 0.000000 7.493472 2.499214 5.725922 8.313678 7.766378 3.324218 4.784428 3.369317 5.273568 4.373482 5.564479 4.606365 3.404675 3.058414 4.567308 4.047825 5.282659 5.069659 8.245170 1.100876 2.769342 5.191882 4.065322 2.495451 4.833624 6.316237 5.359550 4.524345 6.175001 6.370311 3.819273 5.345984 5.185730 4.339168 6.275952 5.951861 8.117641 7.897603 9.309881 0.000000 8.548495 2.490967 6.865524 9.580945 8.589201 4.486389 5.911344 4.788443 6.599835 6.015554 7.147630 6.335602 3.950527 3.015549 4.931765 3.392718 5.174948 4.513350 9.157334 1.100382 4.035037 6.036603 5.247440 3.974957 6.085690 7.549132 6.916883 6.194850 7.769291 7.943574 5.556633 7.130996 5.798077 3.278203 6.160784 5.148751 9.144048 8.620501 10.205074 1.807194 0.000000 8.720252 2.444467 7.087166 9.537300 8.743416 4.653633 5.913925 5.028078 6.175521 5.913977 6.601352 5.796657 4.634885 3.827543 5.896802 4.601019 6.428182 5.876207 9.653868 1.101501 3.830940 6.121118 5.795600 4.249259 5.452166 7.125837 6.923157 6.110358 6.993073 7.551089 4.817422 6.479429 6.659658 4.474726 7.481341 6.619655 9.646592 9.275507 10.678854 1.804340 1.804862 0.000000 C15H22O3S2 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 0 292.2886999999998 AuxInfo=1/0/N:20,19,12,10,11,17,18,8,15,9,16,6,13,7,14,4,5,3,2,1/E:(16,17)/CRV:6.3,7.3,9.3,11.3,13.3,15.3,16.1,17.1/rA:42SSOO1O1CCCCCCCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;;s3s6;s6;s7;s8;s9;s10s11;s6;s2s13;s13;s14;s15;s16s17;s1;s2;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3921623 0.1987678 0.1577820 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= 14878 NPrTT= 72874 LenC2= 13214 LenP2D= 40786. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 6.29D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 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= 42 MxSgA2= 42. 1 Closed 1 0 1 -1604.46537146604 -1604.29894041272 0.166431053325 -1604.33084039143 -0.031899978715 -1604.14263295267 0.188207438757 -1605.09076248134 -0.948129528668 -1604.91636937420 0.174393107143 -1605.18587425082 -0.269504876622 -1605.20047729858 -0.014603047761 -1605.20416813129 -0.003690832709 -1605.20449939656 -0.000331265264 -1605.20452887676 -0.000029480209 -1605.20453570269 -0.000006825924 -1605.20456421171 -0.000028509025 -1605.20456605665 -0.000001844939 -1605.20456284453 0.000003212123 -1605.20456699783 -0.000004153302 -1605.20456756068 -0.000000562852 -1605.20456758608 -0.000000025399 -1605.20456759113 -0.000000005045 -1605.20456759138 -0.000000000251 -1605.20456759142 -0.000000000044 -1605.20456759 21 1.598941457986e+03 -7.681199030431e+03 2.524936760418e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 224986 IEndB= 224986 NGot= 402653184 MDV= 402512699 LenX= 402512699 LenY= 402444658 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= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 402652500 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= 800000000 NMat= 129 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= 129 NMatS0= 129 NMatT0= 0 NMatD0= 129 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.48D-14 1.00D-09 XBig12= 4.82D+02 8.72D+00. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.48D-14 1.00D-09 XBig12= 2.81D+02 3.81D+00. 126 vectors produced by pass 2 Test12= 1.48D-14 1.00D-09 XBig12= 9.16D-01 1.06D-01. 126 vectors produced by pass 3 Test12= 1.48D-14 1.00D-09 XBig12= 2.84D-04 1.32D-03. 75 vectors produced by pass 4 Test12= 1.48D-14 1.00D-09 XBig12= 3.77D-08 2.11D-05. 6 vectors produced by pass 5 Test12= 1.48D-14 1.00D-09 XBig12= 3.61D-12 1.86D-07. 3 vectors produced by pass 6 Test12= 1.48D-14 1.00D-09 XBig12= 1.56D-15 3.64D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 588 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 214.98 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 249.358 -3.668 231.032 11.697 -10.932 164.557 455.704 7.550 424.100 36.637 -9.194 345.344 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6383.800S 2018-03-30T02:38:39.000+02:00 -88.31377 -88.08310 -18.80371 -18.78425 -18.78257 -9.96517 -9.95928 -9.93863 -9.92442 -9.92175 -9.91494 -9.91454 -9.91421 -9.91347 -9.90990 -9.89533 -9.89300 -9.88641 -9.88557 -9.88414 -7.90458 -7.68390 -5.92430 -5.92309 -5.92171 -5.70740 -5.70266 -5.69241 -0.99800 -0.91887 -0.89700 -0.79301 -0.74912 -0.72889 -0.72270 -0.70708 -0.68464 -0.67102 -0.66037 -0.60744 -0.59509 -0.58641 -0.57606 -0.54649 -0.52412 -0.50275 -0.49047 -0.46840 -0.45855 -0.44867 -0.44211 -0.42843 -0.42361 -0.41208 -0.40987 -0.39927 -0.39784 -0.39366 -0.38667 -0.38057 -0.37373 -0.36603 -0.36086 -0.36034 -0.34998 -0.33631 -0.33350 -0.32213 -0.31495 -0.30352 -0.29773 -0.28649 -0.28149 -0.27936 -0.27534 -0.26713 -0.26400 -0.25840 -0.25310 -0.25258 -0.23787 -0.23083 -0.22467 -0.19593 -0.12158 -0.06141 -0.05265 -0.04617 -0.01989 0.01233 0.01329 0.02155 0.05344 0.07304 0.08327 0.08637 0.09854 0.10458 0.10977 0.11107 0.12113 0.12351 0.12683 0.13142 0.13395 0.13752 0.14390 0.14726 0.15072 0.15479 0.15786 0.16582 0.16990 0.17399 0.18274 0.18730 0.18922 0.20675 0.21161 0.21623 0.22279 0.22372 0.22665 0.23088 0.23206 0.23826 0.24899 0.25524 0.26085 0.26509 0.27374 0.27941 0.28264 0.29148 0.29474 0.29968 0.30474 0.31778 0.32340 0.33281 0.34536 0.35014 0.35735 0.36683 0.37291 0.37682 0.38431 0.39134 0.39665 0.40223 0.40896 0.41701 0.42594 0.43272 0.44206 0.44857 0.45064 0.45855 0.47391 0.48031 0.49399 0.49684 0.50546 0.51132 0.51987 0.54263 0.54706 0.56348 0.57212 0.58170 0.59179 0.60556 0.61145 0.61192 0.62500 0.64634 0.65780 0.66468 0.67470 0.70247 0.70588 0.72086 0.73597 0.75352 0.76170 0.77694 0.77942 0.80771 0.82439 0.82829 0.85736 0.87630 0.89569 0.90206 0.91489 0.92117 0.94797 0.96628 0.97442 0.98737 1.00899 1.01056 1.02486 1.03308 1.04150 1.05593 1.06916 1.07786 1.10093 1.10894 1.11397 1.12342 1.13440 1.13586 1.15516 1.16327 1.17629 1.19922 1.21462 1.22356 1.23814 1.25012 1.28266 1.30965 1.36717 1.37614 1.39944 1.45590 1.49552 1.50327 1.53877 1.72980 5.03379 5.05946 5.13962 5.15276 5.19215 5.20504 7.23246 7.50582 22.32843 22.49402 22.50077 22.54471 22.55523 22.57440 22.57649 22.60645 22.66489 22.67833 22.68170 22.69285 22.70081 22.73072 22.78933 41.38974 41.40393 41.50787 191.45173 191.76084 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 S S O O O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H 1.045525 0.160021 -0.450919 -0.509435 -0.520746 -0.251885 -0.043069 -0.439385 -0.466716 -0.400386 -0.379272 -0.363909 0.564110 -0.519993 -0.372920 -0.191073 -0.248609 -0.247782 -0.729794 -0.840232 0.241659 0.268524 0.227005 0.200298 0.215677 0.234329 0.216231 0.192448 0.198882 0.225810 0.186594 0.193943 0.250543 0.257343 0.225166 0.231820 0.286346 0.283336 0.285023 0.260878 0.268379 0.256234 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 S S O O O C C C C C C C C C C C C C C C 1.045525 0.160021 -0.450919 -0.509435 -0.520746 -0.010226 0.225455 -0.012082 -0.016710 0.008293 0.045419 0.016628 0.564110 -0.519993 -0.122377 0.066271 -0.023444 -0.015961 0.124912 -0.054741 0.00000 -8.26696497e-01 -5.27573801e-01 1.69942476e+00 2.49358381e+02 -3.66822334e+00 2.31031500e+02 1.16965628e+01 -1.09321318e+01 1.64556516e+02 -12.5205 -8.4576 -0.0004 0.0017 0.0021 7.3986 17.0049 22.8907 29.2812 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.3780 22.8613 29.1228 35.4368 61.3195 69.7159 89.4132 113.6509 119.3030 126.9539 140.9286 148.1950 169.5322 174.2205 201.8899 206.0748 222.9626 224.7283 281.3018 291.7451 316.3829 333.8451 337.2011 353.6092 386.9133 392.2810 402.4486 451.9660 481.1806 502.5356 538.5319 561.0913 598.5692 617.0874 641.2816 650.1616 684.7403 718.7159 749.1186 765.1589 772.9459 815.8230 831.5228 840.1835 863.0579 875.1715 884.3653 892.4322 909.7214 944.8077 959.6663 967.2150 980.3205 987.3356 991.5434 997.2933 1017.4860 1020.4506 1035.1649 1043.4909 1054.2162 1073.3652 1110.6581 1127.8496 1155.5586 1165.5365 1170.9433 1188.1676 1202.9892 1232.1064 1249.7799 1255.3873 1266.4429 1295.1350 1307.4833 1311.6179 1315.2216 1337.2146 1339.7067 1345.4055 1349.7654 1355.8846 1368.9568 1370.5731 1379.7539 1417.7845 1417.9916 1423.7915 1443.9950 1454.4380 1458.9952 1460.9994 1462.5808 1469.5542 1473.4405 1479.1596 1570.6996 1596.4776 2961.5648 2965.2927 2968.6068 2978.4984 2981.7068 2983.8051 2990.3201 3007.5214 3019.6569 3021.7516 3028.5798 3038.3857 3040.7002 3049.0311 3123.0765 3128.9751 3134.3928 3137.0836 3147.4900 3164.2051 3186.8201 3195.4708 5.5357 3.6762 6.8925 4.2311 3.8115 4.1961 3.3776 3.7101 5.3828 1.0991 5.6636 2.6360 2.2593 1.1916 3.2745 3.8912 3.9857 4.6955 3.0150 5.5144 4.2155 4.0834 3.5605 4.9207 5.7084 3.5191 4.9758 2.2177 3.3526 5.8086 3.2332 3.4905 7.4913 4.1914 6.7856 4.5586 4.5729 2.0146 3.9718 1.2569 2.6361 3.5679 4.3938 2.1265 2.4926 1.8058 2.7643 1.8453 2.8141 2.2706 1.3870 1.1724 1.5052 1.2805 1.3391 1.5531 2.2411 4.7173 2.0019 2.2103 2.6630 1.7711 1.7611 1.9188 3.0374 1.3579 1.0818 1.4275 1.4023 1.3851 1.3129 1.2709 1.4256 1.3154 1.2008 1.1425 1.2555 1.4427 1.1703 1.5185 1.3610 1.3869 2.0813 1.5698 1.5643 1.0529 1.0520 2.0597 1.0645 2.2540 1.0590 1.0788 1.0945 1.0936 1.0954 1.0870 6.0999 6.3973 1.0622 1.0628 1.0633 1.0698 1.0659 1.0764 1.0818 1.0280 1.0997 1.0971 1.0959 1.0246 1.1014 1.1004 1.0852 1.1054 1.1043 1.0890 1.0946 1.1005 1.1077 1.1078 0.0009 0.0011 0.0034 0.0031 0.0084 0.0120 0.0159 0.0282 0.0451 0.0104 0.0663 0.0341 0.0383 0.0213 0.0786 0.0974 0.1167 0.1397 0.1406 0.2765 0.2486 0.2681 0.2385 0.3625 0.5035 0.3191 0.4748 0.2669 0.4574 0.8643 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