Gaussian 09 GINC-KIMIK2077 CBGUSER 000257580 EM64L-G09RevD.01 23-Feb-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 268.24569999999983 0 1 AuxInfo=1/0/N:20,16,13,19,11,12,17,18,8,9,14,15,5,6,10,4,7,3,2,1/E:(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,17.3,18.1/rA:38SOO1CCC3C3C3C3C3C3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s5;s2s3s4;s6;s6;s1;s8;s9;s11s12;s10;s10;s2;s14;s15;s17s18;s16;s4;s5;s5;s8;s9;s11;s12;s13;s14;s15;s16;s16;s17;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19891.inp" -scrdir="/scratch/" chk=000257580.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 000257580 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 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 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 2 3 4 4 4 5 5 5 6 6 8 8 9 9 10 10 11 11 12 12 13 14 14 15 15 16 16 16 17 17 18 18 19 20 20 20 4 10 7 16 7 5 7 21 6 22 23 8 9 11 24 12 25 14 15 13 26 13 27 28 17 29 18 30 20 31 32 19 33 19 34 35 36 37 38 1.8252 1.7628 1.3781 1.4641 1.2063 1.5269 1.5104 1.1195 1.5075 1.1122 1.1151 1.4022 1.4033 1.398 1.088 1.3966 1.0926 1.3974 1.3955 1.3982 1.0887 1.3991 1.089 1.0878 1.399 1.0905 1.3985 1.0957 1.5137 1.1047 1.1049 1.3993 1.0889 1.3994 1.0889 1.089 1.096 1.0977 1.1014 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 7 1 1 1 5 5 7 4 4 4 6 6 22 5 5 8 2 2 3 6 6 11 6 6 12 1 1 14 8 8 13 9 9 13 11 11 12 10 10 17 10 10 18 2 2 2 20 20 31 14 14 19 15 15 19 17 17 18 16 16 16 36 36 37 1 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 10 16 5 7 21 7 21 21 6 22 23 22 23 23 8 9 9 3 4 4 11 24 24 12 25 25 14 15 15 13 26 26 13 27 27 12 28 28 17 29 29 18 30 30 20 31 32 31 32 32 19 33 33 19 34 34 18 35 35 36 37 38 37 38 38 104.2425 118.0542 108.1088 103.6982 111.3007 112.0978 110.677 110.7433 111.0026 109.9866 110.3768 110.3115 109.9398 105.0657 120.2846 119.953 119.7624 122.3407 108.0448 129.6124 119.9692 120.2104 119.8203 120.0144 119.8113 120.1734 116.7502 121.6382 121.5287 120.2199 119.811 119.9691 120.1953 119.8154 119.9893 119.838 120.095 120.067 118.9785 120.9828 120.0387 119.0183 120.8769 120.1047 109.6297 108.4634 100.8689 112.7311 113.493 110.9032 120.1444 119.8269 120.0282 120.1659 119.805 120.0287 120.1607 119.9054 119.9339 111.5843 111.7626 111.1292 107.8963 107.4428 106.7856 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 4 4 16 16 7 7 7 1 1 1 7 7 7 21 21 21 1 1 5 5 21 21 4 4 22 22 23 23 5 5 9 9 5 5 8 8 6 6 24 24 6 6 25 25 1 1 15 15 1 1 14 14 8 8 26 26 9 9 27 27 10 10 29 29 10 10 30 30 2 2 2 31 31 31 32 32 32 14 14 33 33 15 15 34 34 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 4 4 4 10 10 7 7 16 16 16 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 6 6 6 6 6 6 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 13 13 13 13 13 13 13 13 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 20 20 19 19 19 19 19 19 19 19 5 7 21 14 15 3 4 20 31 32 6 22 23 6 22 23 6 22 23 2 3 2 3 2 3 8 9 8 9 8 9 11 24 11 24 12 25 12 25 13 26 13 26 13 27 13 27 17 29 17 29 18 30 18 30 12 28 12 28 11 28 11 28 19 33 19 33 19 34 19 34 36 37 38 36 37 38 36 37 38 18 35 18 35 17 35 17 35 -136.5345 104.3162 -14.7825 133.4108 -49.8516 -4.4854 175.9991 -77.8798 45.5969 162.1568 172.9215 50.5582 -64.9183 -73.3956 164.2411 48.7646 50.7857 -71.5776 172.9459 -93.8984 86.633 149.7265 -29.7422 25.5822 -153.8865 -94.1283 85.9352 28.0462 -151.8902 143.4576 -36.4789 -179.6744 0.233 0.2622 -179.8304 179.6636 -0.6638 -0.2732 179.3993 -0.0789 179.885 -179.9866 -0.0228 0.1005 -179.8755 -179.5708 0.4532 176.4417 -3.5908 -0.2997 179.6677 -176.8279 3.066 -0.2459 179.6481 -0.0945 179.8929 179.9417 -0.0709 0.0836 -179.9038 -179.9404 0.0722 0.5699 -179.683 -179.3979 0.3492 0.5235 -179.7183 -179.3713 0.387 -172.0036 -51.0888 68.0971 67.067 -172.0182 -52.8323 -60.0829 60.8319 -179.9822 -0.2976 179.7052 179.9558 -0.0414 -0.2569 179.7403 179.9854 -0.0174 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 202 228 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 38 38 38 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= 12880 NPrTT= 64734 LenC2= 11318 LenP2D= 35420. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 9.85D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 202 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00269 0.00483 0.00587 0.00667 0.00775 0.00864 0.01518 0.01699 0.01923 0.01986 0.02055 0.02078 0.02088 0.02096 0.02101 0.02102 0.02105 0.02107 0.02107 0.02112 0.02113 0.02114 0.02117 0.02120 0.02135 0.02827 0.04251 0.04597 0.05012 0.05169 0.05442 0.05535 0.05661 0.05763 0.05850 0.08605 0.09086 0.11660 0.12732 0.13762 0.15784 0.15846 0.15983 0.15999 0.15999 0.16000 0.16000 0.16000 0.16000 0.16002 0.16010 0.16032 0.16078 0.17655 0.19930 0.20230 0.21497 0.21997 0.22004 0.22012 0.22051 0.22457 0.23340 0.23492 0.24227 0.25162 0.25713 0.25726 0.26436 0.28248 0.29769 0.30157 0.30963 0.31734 0.32064 0.32318 0.32721 0.33163 0.33184 0.33575 0.33937 0.34024 0.34141 0.34597 0.34757 0.34926 0.34934 0.34937 0.34952 0.34996 0.35045 0.35105 0.36279 0.37283 0.41660 0.41695 0.41729 0.42376 0.44935 0.45311 0.45641 0.45845 0.45908 0.46013 0.46153 0.49184 0.49482 0.95188 RFO step: Lambda=-1.23954509D-07. 1 2 0.00133139 0.00000052 0.00000074 0.00000068 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 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 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 3.64954 3.48738 2.63778 2.83351 2.36659 2.92230 2.87895 2.08081 2.88416 2.08740 2.08733 2.68269 2.68112 2.66979 2.07449 2.67113 2.07116 2.67632 2.67541 2.67325 2.07119 2.67250 2.07114 2.07101 2.67154 2.06985 2.67192 2.06976 2.89306 2.08621 2.08154 2.67294 2.07058 2.67333 2.07100 2.07020 2.08982 2.08556 2.08369 1.78023 2.03025 1.90934 1.86523 1.84475 1.96509 1.94878 1.92474 1.95228 1.87633 1.89455 1.92560 1.93023 1.88261 2.09700 2.11423 2.07189 2.15801 1.93536 2.18977 2.10873 2.08475 2.08965 2.10451 2.08059 2.09807 2.04583 2.13479 2.10152 2.09496 2.09325 2.09496 2.09910 2.09018 2.09390 2.08719 2.09751 2.09848 2.08888 2.09337 2.10088 2.08386 2.09674 2.10252 1.93164 1.88855 1.80589 1.94580 1.96181 1.92411 2.09968 2.08538 2.09802 2.10463 2.08256 2.09589 2.08752 2.09747 2.09819 1.91262 1.93886 1.93362 1.88979 1.88821 1.89949 -2.25283 1.89818 -0.15223 2.41730 -0.77308 -0.06539 3.06645 -1.45960 0.67716 2.71845 3.00610 0.88961 -1.14253 -1.20594 2.96075 0.92861 0.97032 -1.14618 3.10487 -1.59480 1.53682 2.59160 -0.55996 0.40222 -2.74934 -1.47341 1.65611 0.61435 -2.53931 2.69575 -0.45791 3.13067 -0.02278 0.00085 3.13059 -3.13222 0.00306 -0.00252 3.13275 0.00059 3.13570 -3.12912 0.00599 0.00277 -3.13647 -3.13245 0.01150 3.08883 -0.06365 -0.00496 3.12576 -3.10654 0.02290 -0.01526 3.11419 -0.00037 3.13675 -3.13548 0.00164 -0.00129 -3.13841 3.13794 0.00082 0.01797 -3.13883 -3.11269 0.01369 0.02274 -3.13456 -3.10666 0.01923 -3.07077 -0.98333 1.13020 1.10942 -3.08631 -0.97278 -1.06117 1.02628 3.13981 -0.01061 3.13059 -3.13687 0.00432 -0.00991 3.13208 -3.13568 0.00631 -0.00003 0.00005 0.00002 -0.00003 0.00003 -0.00003 -0.00005 0.00002 -0.00006 0.00001 0.00000 -0.00003 -0.00005 -0.00004 -0.00001 -0.00004 0.00000 -0.00005 0.00000 -0.00003 -0.00001 -0.00005 -0.00001 -0.00002 -0.00003 -0.00001 -0.00007 -0.00002 0.00000 0.00000 0.00001 -0.00007 -0.00001 -0.00002 -0.00001 -0.00002 0.00000 -0.00002 -0.00003 0.00002 0.00001 0.00003 0.00002 -0.00002 -0.00005 0.00002 0.00000 -0.00005 0.00001 0.00000 0.00003 0.00001 0.00001 0.00002 -0.00002 0.00000 -0.00001 -0.00002 0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00005 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00003 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00004 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00003 0.00000 0.00000 -0.00002 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00001 -0.00001 0.00003 0.00002 0.00000 0.00001 0.00000 -0.00002 0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00016 0.00000 0.00009 -0.00007 0.00002 -0.00014 3.64948 3.48753 2.63782 2.83344 2.36662 2.92225 2.87885 2.08085 2.88405 2.08741 2.08732 2.68264 2.68104 2.66971 2.07447 2.67106 2.07116 2.67622 2.67541 2.67321 2.07116 2.67240 2.07111 2.07098 2.67150 2.06983 2.67180 2.06971 2.89306 2.08622 2.08157 2.67281 2.07057 2.67331 2.07097 2.07016 2.08983 2.08551 2.08361 1.78022 2.03026 1.90960 1.86533 1.84460 1.96493 1.94888 1.92461 1.95204 1.87642 1.89444 1.92578 1.93014 1.88281 2.09704 2.11419 2.07189 2.15797 1.93531 2.18986 2.10870 2.08476 2.08966 2.10452 2.08057 2.09807 2.04577 2.13489 2.10148 2.09497 2.09324 2.09496 2.09909 2.09019 2.09391 2.08719 2.09751 2.09848 2.08891 2.09334 2.10088 2.08385 2.09678 2.10249 1.93178 1.88855 1.80577 1.94589 1.96174 1.92406 2.09968 2.08535 2.09805 2.10467 2.08255 2.09586 2.08749 2.09750 2.09820 1.91237 1.93889 1.93370 1.88977 1.88827 1.89960 -2.25249 1.89850 -0.15173 2.41582 -0.77469 -0.06502 3.06642 -1.45985 0.67712 2.71829 3.00699 0.89037 -1.14200 -1.20486 2.96171 0.92934 0.97117 -1.14545 3.10537 -1.59423 1.53699 2.59189 -0.56008 0.40260 -2.74937 -1.47301 1.65624 0.61482 -2.53911 2.69653 -0.45740 3.13058 -0.02286 0.00102 3.13078 -3.13208 0.00314 -0.00265 3.13257 0.00049 3.13565 -3.12922 0.00593 0.00277 -3.13650 -3.13238 0.01153 3.08886 -0.06356 -0.00480 3.12596 -3.10657 0.02280 -0.01542 3.11395 -0.00041 3.13685 -3.13556 0.00170 -0.00121 -3.13847 3.13805 0.00079 0.01796 -3.13879 -3.11276 0.01368 0.02278 -3.13444 -3.10655 0.01941 -3.07048 -0.98321 1.13052 1.10956 -3.08635 -0.97262 -1.06099 1.02629 3.14002 -0.01071 3.13065 -3.13704 0.00432 -0.00982 3.13201 -3.13566 0.00617 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000067 0.000018 0.004655 0.001332 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.683355e-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 1 1 2 2 3 4 4 4 5 5 5 6 6 8 8 9 9 10 10 11 11 12 12 13 14 14 15 15 16 16 16 17 17 18 18 19 20 20 20 4 10 7 16 7 5 7 21 6 22 23 8 9 11 24 12 25 14 15 13 26 13 27 28 17 29 18 30 20 31 32 19 33 19 34 35 36 37 38 1.9313 1.8454 1.3959 1.4994 1.2523 1.5464 1.5235 1.1011 1.5262 1.1046 1.1046 1.4196 1.4188 1.4128 1.0978 1.4135 1.096 1.4162 1.4158 1.4146 1.096 1.4142 1.096 1.0959 1.4137 1.0953 1.4139 1.0953 1.5309 1.104 1.1015 1.4145 1.0957 1.4147 1.0959 1.0955 1.1059 1.1036 1.1026 -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 = -0.0001|-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 = -0.0001|-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 = -0.0001|-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 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 4 7 1 1 1 5 5 7 4 4 4 6 6 22 5 5 8 2 2 3 6 6 11 6 6 12 1 1 14 8 8 13 9 9 13 11 11 12 10 10 17 10 10 18 2 2 2 20 20 31 14 14 19 15 15 19 17 17 18 16 16 16 36 36 37 1 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 10 16 5 7 21 7 21 21 6 22 23 22 23 23 8 9 9 3 4 4 11 24 24 12 25 25 14 15 15 13 26 26 13 27 27 12 28 28 17 29 29 18 30 30 20 31 32 31 32 32 19 33 33 19 34 34 18 35 35 36 37 38 37 38 38 101.9999 116.3246 109.3971 106.8696 105.6964 112.5914 111.657 110.2796 111.8574 107.506 108.5499 110.3287 110.5941 107.8655 120.1493 121.1367 118.7105 123.645 110.888 125.4644 120.8211 119.4474 119.7281 120.5793 119.2089 120.2108 117.2174 122.3147 120.4085 120.0321 119.9342 120.0326 120.2696 119.7586 119.9716 119.5872 120.1782 120.2341 119.6839 119.9414 120.3717 119.3962 120.1345 120.4656 110.6747 108.206 103.4699 111.4859 112.4037 110.2434 120.3027 119.4837 120.2078 120.5862 119.3221 120.0856 119.6063 120.1762 120.2175 109.5848 111.0887 110.7885 108.2771 108.1862 108.833 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 10 10 10 4 4 16 16 7 7 7 1 1 1 7 7 7 21 21 21 1 1 5 5 21 21 4 4 22 22 23 23 5 5 9 9 5 5 8 8 6 6 24 24 6 6 25 25 1 1 15 15 1 1 14 14 8 8 26 26 9 9 27 27 10 10 29 29 10 10 30 30 2 2 2 31 31 31 32 32 32 14 14 33 33 15 15 34 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 4 4 4 10 10 7 7 16 16 16 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 6 6 6 6 6 6 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 13 13 13 13 13 13 13 13 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 20 20 19 19 19 19 19 19 19 5 7 21 14 15 3 4 20 31 32 6 22 23 6 22 23 6 22 23 2 3 2 3 2 3 8 9 8 9 8 9 11 24 11 24 12 25 12 25 13 26 13 26 13 27 13 27 17 29 17 29 18 30 18 30 12 28 12 28 11 28 11 28 19 33 19 33 19 34 19 34 36 37 38 36 37 38 36 37 38 18 35 18 35 17 35 17 -129.0774 108.7576 -8.7222 138.501 -44.2945 -3.7465 175.6947 -83.6291 38.7983 155.7555 172.2371 50.9709 -65.4621 -69.0952 169.6386 53.2056 55.595 -65.6712 177.8958 -91.3755 88.0534 148.4878 -32.0834 23.0455 -157.5256 -84.4204 94.8881 35.1995 -145.492 154.4551 -26.2365 179.374 -1.305 0.0489 179.3698 -179.4627 0.1754 -0.1445 179.4936 0.0335 179.6623 -179.2855 0.3432 0.1585 -179.7064 -179.4759 0.6592 176.9768 -3.6466 -0.284 179.0926 -177.9917 1.3123 -0.8742 178.4298 -0.0214 179.7224 -179.6498 0.094 -0.0739 -179.8176 179.7907 0.047 1.0298 -179.8419 -178.3441 0.7843 1.303 -179.5968 -177.9987 1.1016 -175.9424 -56.3405 64.7559 63.5654 -176.8327 -55.7363 -60.8007 58.8013 179.8976 -0.6077 179.3697 -179.7297 0.2477 -0.5678 179.4548 -179.6611 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 268.24569999999983 AuxInfo=1/0/N:20,16,13,19,11,12,17,18,8,9,14,15,5,6,10,4,7,3,2,1/E:(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,17.3,18.1/rA:38SOO1CCC3C3C3C3C3C3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s5;s2s3s4;s6;s6;s1;s8;s9;s11s12;s10;s10;s2;s14;s15;s17s18;s16;s4;s5;s5;s8;s9;s11;s12;s13;s14;s15;s16;s16;s17;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.285135 0.000000 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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 H 1S|2S|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 0.74102 1.22737 0.97757 1.00725 1.07299 0.86440 1.79052 1.80665 1.80042 0.21191 0.20945 0.21038 0.60289 0.80757 0.72919 0.29926 0.78038 0.58801 1.13234 0.85931 0.94558 0.89087 1.23634 1.00061 1.20711 0.44745 0.15282 0.40277 1.13243 0.85922 0.97135 0.83963 1.05602 1.28501 1.07630 0.34538 0.42494 0.21752 1.17432 0.81392 0.71482 0.78219 0.83423 0.87193 0.93117 0.08764 0.12564 0.31537 1.17423 0.81412 0.71770 0.70306 0.85755 0.88942 0.94065 0.05777 0.18528 0.21546 1.17437 0.81393 0.75639 0.37331 0.87358 0.82418 0.90045 -0.06543 0.03591 -0.17371 1.17456 0.81385 0.80523 0.19102 0.75152 0.85815 0.86406 0.13358 0.00813 0.05965 1.17436 0.81402 0.75197 0.53940 0.89396 0.83257 0.90374 0.15635 0.24050 0.12874 1.17436 0.81400 0.75316 0.54806 0.88676 0.81998 0.92458 0.06987 0.17642 0.23351 1.17434 0.81396 0.74831 0.58395 0.85218 0.94482 0.82760 0.11906 0.01204 0.09284 1.17439 0.81412 0.75611 0.50626 0.88523 0.81787 0.91789 0.04481 0.14745 0.16443 1.17439 0.81410 0.75551 0.51309 0.89295 0.82407 0.90434 0.10195 0.22079 0.04207 1.17439 0.81415 0.75518 0.52213 0.90066 0.82114 0.89997 0.16332 0.16239 0.03085 1.17437 0.81405 0.75447 0.52276 0.85512 0.93477 0.83622 0.07725 0.19192 0.13848 1.17435 0.81398 0.75501 0.51900 0.86073 0.92598 0.84578 0.11644 0.08734 0.10134 1.17441 0.81419 0.75222 0.59164 0.95394 0.72689 0.90806 0.12482 0.08723 0.13310 1.17440 0.81414 0.75778 0.50116 0.85183 0.93026 0.83603 0.15141 0.06560 0.12966 1.17439 0.81410 0.75648 0.51215 0.84621 0.93740 0.83549 0.08678 0.14294 0.13786 1.17439 0.81416 0.75609 0.51299 0.86031 0.91306 0.84783 0.18391 -0.02228 0.19929 1.17419 0.81438 0.72713 0.67572 0.88888 0.93674 0.91153 0.14595 0.22485 0.18481 0.49850 0.15296 0.50792 0.25591 0.50493 0.24754 0.52016 0.23853 0.51468 0.21281 0.51979 0.25200 0.51962 0.25015 0.51976 0.24840 0.51612 0.22760 0.50853 0.19613 0.51123 0.25564 0.51562 0.26530 0.51889 0.24692 0.51929 0.24792 0.51892 0.24828 0.51072 0.26562 0.51094 0.25580 0.50829 0.23190 -0.7225 1.5626 -2.0967 2.7129 -118.2107 -112.8148 -126.1131 1.3043 1.8577 4.9755 0.8355 6.2314 -7.0669 1.3043 1.8577 4.9755 20.1677 6.9984 -1.5648 -23.2148 8.4783 -39.0858 -1.8669 -6.4561 12.9661 0.1081 -6169.4519 -1591.9087 -1578.8729 199.2251 -148.5094 4.6711 -297.6714 -265.5521 -356.0172 -1317.6867 -1175.5794 -512.8273 -70.7544 -58.2121 -38.5877 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 268.24569999999983 AuxInfo=1/0/N:20,16,13,19,11,12,17,18,8,9,14,15,5,6,10,4,7,3,2,1/E:(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,17.3,18.1/rA:38SOO1CCC3C3C3C3C3C3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s5;s2s3s4;s6;s6;s1;s8;s9;s11s12;s10;s10;s2;s14;s15;s17s18;s16;s4;s5;s5;s8;s9;s11;s12;s13;s14;s15;s16;s16;s17;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.449164 0.000000 3.496716 2.335343 0.000000 1.931255 2.405370 2.470482 0.000000 2.846907 3.708552 2.949621 1.546416 0.000000 4.246646 4.078041 3.443951 2.545225 1.526232 0.000000 2.785382 1.395855 1.252345 1.523476 2.553913 3.138864 0.000000 4.985035 4.787915 4.693011 3.338908 2.553651 1.419616 4.147955 0.000000 5.178416 4.383326 3.306809 3.445618 2.565487 1.418789 3.442979 2.442006 0.000000 1.845440 3.877566 4.856601 2.935538 4.087318 5.236286 3.831159 5.561435 6.338647 0.000000 6.340357 5.632321 5.584180 4.592992 3.858021 2.463025 5.144976 1.412793 2.825209 6.850305 0.000000 6.493556 5.292709 4.480925 4.670814 3.864517 2.459963 4.594842 2.819983 1.413499 7.495940 2.444743 0.000000 6.994978 5.857515 5.499709 5.145899 4.374293 2.848150 5.335443 2.449011 2.452200 7.722569 1.414625 1.414224 0.000000 2.793235 5.293704 6.140253 4.134958 5.018699 6.222158 5.177590 6.415905 7.429256 1.416249 7.729619 8.590424 8.726874 0.000000 2.864158 3.389597 5.008829 3.284405 4.664587 5.523851 3.847107 5.718704 6.534218 1.415767 6.844693 7.540608 7.681436 2.457630 0.000000 4.674153 1.499428 2.772160 3.798385 4.966315 5.204080 2.460283 5.996102 5.162883 5.141534 6.658796 5.919410 6.627167 6.542401 4.544754 0.000000 4.122037 6.118873 7.302690 5.268440 6.225588 7.290742 6.249627 7.295451 8.531340 2.446911 8.517771 9.599001 9.597656 1.413717 2.832965 7.304315 0.000000 4.168596 4.579425 6.384450 4.626237 5.934716 6.694195 5.203479 6.675894 7.756973 2.443093 7.709062 8.663779 8.646434 2.826717 1.413921 5.598380 2.445216 0.000000 4.672269 5.828822 7.411984 5.472878 6.619164 7.498866 6.265398 7.411654 8.678446 2.828856 8.508366 9.633709 9.561830 2.452997 2.456830 6.906639 1.414456 1.414664 0.000000 4.749919 2.492587 3.330957 4.476676 5.729609 6.279134 3.207672 7.184803 6.296306 5.223453 7.992841 7.204574 8.004774 6.524937 4.738740 1.530940 7.278968 5.750153 6.951604 0.000000 2.468365 2.462125 3.313644 1.101115 2.204694 2.787658 2.167095 3.112390 3.842602 2.725122 4.301409 4.856345 5.049901 3.918121 2.745004 3.955959 4.835927 3.938046 4.847067 4.787368 0.000000 2.891727 4.521051 3.972477 2.153883 1.104605 2.172766 3.474822 2.716954 3.407257 3.935613 4.100847 4.586600 4.867812 4.589816 4.716791 5.877441 5.783201 5.871586 6.338510 6.563078 2.547598 0.000000 3.045998 4.082337 2.668860 2.167551 1.104566 2.176101 2.734271 3.430980 2.702818 4.626765 4.612515 4.097823 4.881463 5.528347 5.327437 5.141316 6.836442 6.668505 7.331007 5.731017 3.097587 1.785732 0.000000 4.740416 5.034750 5.210665 3.368836 2.750157 2.180077 4.478901 1.097775 3.437359 5.047737 2.176983 3.917710 3.441886 5.730239 5.263825 6.382759 6.516540 6.092737 6.678662 7.480648 2.938997 2.523742 3.758888 0.000000 5.086730 4.311398 2.709144 3.543006 2.765029 2.175288 3.230026 3.434229 1.096011 6.464492 3.921197 2.181351 3.445796 7.593246 6.730235 4.900068 8.779887 8.040704 8.980245 5.868874 4.191177 3.725505 2.485582 4.341353 0.000000 7.046718 6.394433 6.583221 5.381063 4.730535 3.453203 6.036577 2.177759 3.921219 7.335544 1.096027 3.439470 2.180466 8.109360 7.262548 7.451815 8.758514 7.964035 8.690502 8.809925 4.923226 4.805869 5.564536 2.504094 5.017209 0.000000 7.290753 5.854885 4.857012 5.498808 4.740468 3.449658 5.187244 3.915971 2.176481 8.383210 3.439100 1.095999 2.179427 9.525934 8.398609 6.243096 10.561288 9.550319 10.574443 7.503167 5.768068 5.532473 4.795843 5.013687 2.509017 4.347058 0.000000 8.071719 6.742873 6.454222 6.205795 5.470222 3.944076 6.322207 3.442965 3.445778 8.739647 2.181950 2.182188 1.095932 9.742128 8.621158 7.399833 10.557361 9.521009 10.456282 8.827418 6.055128 5.942671 5.957597 4.347567 4.352146 2.514095 2.513594 0.000000 2.892106 5.916430 6.383795 4.431114 5.045195 6.359958 5.561791 6.625501 7.573023 2.180360 7.991778 8.794112 8.982636 1.095317 3.448070 7.177918 2.182694 3.921862 3.446787 7.113836 4.413553 4.473869 5.417267 5.935910 7.685434 8.404268 9.725564 10.025251 0.000000 3.015119 2.399640 4.296514 2.930075 4.426714 5.122004 3.120225 5.414208 5.961066 2.181963 6.443411 6.910352 7.127596 3.449341 1.095270 3.502425 3.927969 2.183840 3.450140 3.850009 2.407928 4.727614 5.065524 5.152738 6.117507 6.937965 7.694880 8.038331 4.351502 0.000000 5.156112 2.121653 2.455342 4.059554 4.942073 4.991789 2.586124 5.898138 4.658544 5.899368 6.436730 5.323169 6.183197 7.306832 5.445353 1.103974 8.173369 6.572401 7.860850 2.191033 4.368574 5.960889 4.981824 6.458941 4.275086 7.308826 5.488030 6.907197 7.848222 4.422247 0.000000 5.400585 2.056948 3.763610 4.445674 5.652524 5.722959 3.285932 6.304759 5.712143 5.556526 6.826568 6.283588 6.819257 6.937729 4.704565 1.101504 7.523199 5.544737 6.926483 2.200571 4.346889 6.517981 5.978330 6.655814 5.604547 7.507576 6.609436 7.494036 7.690233 3.616663 1.809305 0.000000 4.965554 7.194870 8.277074 6.212084 7.041885 8.134550 7.260233 8.088852 9.416605 3.437482 9.314843 10.490050 10.449252 2.173465 3.928656 8.383941 1.095706 3.440803 2.181928 8.311341 5.813798 6.483086 7.620956 7.242092 9.676025 9.500650 11.473858 11.405627 2.506848 5.023633 9.244171 8.615872 0.000000 5.035636 4.741897 6.795512 5.227623 6.585037 7.170845 5.605790 7.081049 8.144297 3.433736 7.972103 8.931682 8.857277 3.922633 2.172076 5.579942 3.440152 1.095926 2.180987 5.797878 4.453527 6.628407 7.355560 6.561183 8.460934 8.171613 9.777531 9.655347 5.017760 2.506033 6.593240 5.314430 4.349758 0.000000 5.767559 6.752887 8.448196 6.519703 7.655083 8.466093 7.284613 8.276883 9.654225 3.924358 9.301989 10.548229 10.392837 3.445639 3.448744 7.760790 2.181422 2.182052 1.095504 7.795633 5.831456 7.350320 8.399906 7.502720 9.998833 9.391676 11.496968 11.241073 4.352450 4.354777 8.748490 7.673906 2.516417 2.515401 0.000000 5.841063 3.446659 4.135207 5.530035 6.722495 7.169499 4.184539 8.083687 7.035386 6.296854 8.789515 7.836015 8.679178 7.577250 5.744573 2.168359 8.274392 6.656173 7.875289 1.105886 5.830678 7.601502 6.672489 8.446887 6.551556 9.610517 8.009657 9.428816 8.177008 4.839791 2.550581 2.544898 9.299090 6.591848 8.659253 0.000000 4.580579 2.732400 4.015375 4.606525 6.014279 6.688703 3.609284 7.477298 6.914439 4.703698 8.364107 7.865310 8.543654 5.923297 4.100021 2.185786 6.531820 4.959204 6.124435 1.103633 4.769501 6.714539 6.126770 7.619262 6.588627 9.103336 8.274027 9.393261 6.596979 3.312210 3.109338 2.554098 7.547256 4.977518 6.911379 1.790675 0.000000 4.337939 2.794267 2.855436 4.266085 5.381181 6.091267 3.013720 7.149657 6.083037 5.142698 8.053062 7.122547 8.044252 6.391873 4.959522 2.181252 7.305705 6.107780 7.190393 1.102643 4.812021 6.207240 5.193119 7.463349 5.515193 8.942532 7.405987 8.926749 6.825374 4.198103 2.517700 3.112035 8.293200 6.337473 8.110687 1.788845 1.794295 0.000000 0.4129917 0.1855904 0.1535699 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= 239 239 239 239 239 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 12880 NPrTT= 64734 LenC2= 11248 LenP2D= 34993. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 1.08D-03 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 238 238 238 238 238 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1205.56053507621 -1205.59039366604 -0.029858589824 -1205.82981709531 -0.239423429276 -1204.85702163024 0.972795465072 -1205.84521629881 -0.988194668572 -1205.95185582763 -0.106639528814 -1205.95307484246 -0.001219014834 -1205.95324957047 -0.000174728012 -1205.95327915094 -0.000029580472 -1205.95359482945 -0.000315678508 -1205.95359732217 -0.000002492720 -1205.95359639670 0.000000925476 -1205.95359914863 -0.000002751937 -1205.95359929043 -0.000000141793 -1205.95359929461 -0.000000004186 -1205.95359929465 -0.000000000039 -1205.95359929471 -0.000000000063 -1205.95359929472 -0.000000000004 -1205.95359929 18 1.201894464264e+03 -6.072493452647e+03 2.042169811055e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 200162 IEndB= 200162 NGot= 402653184 MDV= 402529443 LenX= 402529443 LenY= 402469466 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -2.84267999e-01 6.14760301e-01 -8.24917692e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 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 -0.008953233 -0.027023199 0.030587754 -0.004182830 0.001014850 -0.017261996 0.028402768 -0.003266503 0.063611496 0.017979134 0.004754588 -0.010235070 0.006213929 -0.015710249 0.006351260 -0.006311165 -0.005682489 0.005914809 -0.013639069 0.004651704 -0.055764015 -0.001539761 -0.001840401 -0.003704218 -0.000465061 0.003667496 0.007747855 -0.004164083 0.001018687 -0.005432276 0.002476526 -0.002656006 -0.010508105 0.006177949 0.006891216 0.005061656 0.008853211 0.003869730 -0.003321254 -0.005764747 -0.008842519 -0.002256705 0.001734379 0.015175711 -0.001598861 0.002755812 0.008135413 -0.005417538 -0.006195317 -0.006933291 -0.002903938 -0.000196738 0.007263176 -0.003713892 -0.008820551 0.002291020 -0.008586611 -0.005772473 -0.001740011 0.009876481 -0.003019354 -0.002873355 0.011736799 -0.001632666 0.005861143 -0.001194237 -0.003031273 0.004019126 -0.004124429 -0.003743206 -0.004144339 -0.002424475 -0.000472874 -0.000687426 0.002098543 0.001769085 -0.001306510 -0.004642614 0.003024354 0.002822779 0.002577933 0.004837506 0.001726332 -0.002128847 0.001984683 -0.002205862 0.001656042 -0.000498083 -0.002871318 -0.000514925 -0.001092680 0.002367974 0.000926387 0.000499909 0.004521990 0.005746840 -0.002434653 -0.003506897 -0.001722846 -0.000569433 0.004430233 -0.001386541 -0.003318950 0.000779121 -0.003203520 0.000049040 0.006096392 0.001457024 -0.003003268 0.000322622 -0.004279649 0.002063182 -0.000390924 0.000975685 0.063611496 0.010716842 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1205.97302092683 -1205.97310283306 -0.000081906231 -1205.97310251006 0.000000322993 -1205.97331002323 -0.000207513166 -1205.97331092017 -0.000000896941 -1205.97330748535 0.000003434820 -1205.97331278371 -0.000005298357 -1205.97331296434 -0.000000180632 -1205.97331296514 -0.000000000796 -1205.97331296526 -0.000000000126 -1205.97331296530 -0.000000000034 -1205.97331297 11 1.200708277042e+03 -5.997960421868e+03 2.005674332238e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 200162 IEndB= 200162 NGot= 402653184 MDV= 402529443 LenX= 402529443 LenY= 402469466 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. (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 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 -88.092934 -18.810403 -18.764905 -10.033892 -9.959635 -9.953995 -9.942077 -9.915520 -9.914235 -9.913709 -9.913165 -9.911065 -9.910363 -9.909852 -9.905860 -9.904949 -9.904557 -9.904326 -9.900585 -9.895041 -7.693670 -5.717139 -5.712166 -5.702667 -1.010471 -0.934161 -0.788307 -0.778871 -0.750639 -0.706099 -0.703207 -0.681346 -0.672614 -0.671937 -0.625178 -0.611261 -0.568396 -0.551878 -0.544506 -0.531310 -0.524585 -0.491875 -0.469135 -0.463748 -0.456764 -0.428387 -0.421953 -0.411290 -0.408862 -0.405044 -0.401589 -0.391468 -0.385598 -0.379809 -0.371270 -0.366768 -0.358333 -0.355604 -0.342432 -0.339484 -0.332760 -0.324152 -0.317118 -0.314293 -0.310803 -0.297150 -0.295555 -0.293068 -0.281830 -0.261040 -0.250525 -0.232718 -0.231466 -0.224231 -0.220190 -0.193640 -0.070890 -0.044536 -0.043330 -0.036873 -0.035705 0.009925 0.028762 0.051463 0.086659 0.090420 0.095626 0.097444 0.101420 0.111981 0.113831 0.125256 0.128520 0.131852 0.135200 0.136504 0.139768 0.150980 0.152951 0.159585 0.161119 0.167387 0.169743 0.176887 0.179339 0.187424 0.192980 0.199673 0.205605 0.212747 0.219374 0.221963 0.235359 0.251034 0.253188 0.259930 0.264009 0.268589 0.271526 0.278256 0.281266 0.287482 0.290837 0.300366 0.316530 0.320672 0.324170 0.331089 0.336556 0.343293 0.349254 0.351545 0.353680 0.359548 0.362451 0.368094 0.371356 0.386004 0.389351 0.392439 0.400198 0.402401 0.404752 0.408441 0.409842 0.415952 0.420841 0.426520 0.431716 0.439407 0.447049 0.452137 0.460969 0.470197 0.479953 0.485058 0.499171 0.506345 0.529036 0.533694 0.541245 0.563887 0.570291 0.593893 0.594990 0.612338 0.616660 0.625554 0.634768 0.647901 0.657695 0.668356 0.683542 0.702559 0.716489 0.738845 0.743641 0.756395 0.775936 0.786200 0.817569 0.826691 0.858330 0.879166 0.885651 0.904754 0.912827 0.916423 0.924832 0.928724 0.933214 0.982884 0.988277 1.003182 1.007490 1.029400 1.034052 1.039263 1.053828 1.066912 1.086775 1.100250 1.107801 1.118815 1.131983 1.139126 1.165681 1.176982 1.193277 1.233207 1.251170 1.272747 1.310182 1.347991 1.381126 1.403015 1.498027 1.505163 1.702197 1.745220 5.145953 5.184832 5.274325 7.491804 22.283658 22.319072 22.412433 22.487529 22.533390 22.535259 22.545437 22.556608 22.603326 22.611795 22.632042 22.655808 22.662323 22.674894 22.680427 22.770901 22.780220 41.513952 41.553953 191.746269 121.096064 29.115726 29.116801 15.956865 15.959648 15.956735 15.956114 15.955710 15.955331 15.956214 15.956057 15.956312 15.954774 15.956237 15.955924 15.956088 15.955048 15.956047 15.954758 15.956806 18.393203 17.452991 17.460917 17.473345 2.485153 2.812799 1.533826 1.474395 1.582483 1.704821 1.529714 1.608800 1.639686 1.605973 1.928864 1.634590 1.564762 1.469183 1.426676 1.579336 1.482109 1.700064 1.067469 1.269949 1.050405 1.417352 1.423243 1.431281 1.368583 1.406486 1.559110 1.554501 1.315264 1.237722 1.215912 1.348286 1.388256 1.325960 1.469362 1.125523 1.186573 1.295376 1.421182 1.107036 1.357223 1.682645 1.569496 1.550619 1.690291 2.293313 1.595453 1.535332 1.824642 1.140719 1.221182 1.781441 2.174008 1.421736 1.582498 1.423921 1.422064 1.955453 2.282331 2.244989 1.352618 1.555642 1.529517 1.206645 1.072710 1.271317 1.399782 1.238012 1.244285 1.113888 1.548120 1.272409 1.194670 1.152366 1.146023 1.171587 1.354506 1.348159 1.320296 1.439598 1.322124 1.449928 1.542660 1.430079 1.330131 1.126536 1.017382 1.117553 1.223206 1.528072 1.236305 1.402811 1.271365 1.401514 1.281338 1.371952 1.471157 1.325524 1.364642 1.417529 1.599031 1.562379 1.478174 1.546519 1.694044 1.519965 1.824946 1.663680 1.975658 1.944026 1.638015 1.726915 1.702275 1.631927 1.787416 1.874870 1.595716 1.732062 1.801656 1.948620 1.879276 1.905707 2.130222 2.170852 1.848168 1.854447 2.249858 2.059969 2.045684 2.797255 1.781349 2.172029 1.880767 2.178470 2.045251 2.205165 2.203938 2.196127 2.181766 2.302036 2.121971 3.400846 2.326259 2.610295 2.231354 2.025754 2.006594 2.345982 2.348397 2.372671 2.489294 2.805695 2.602636 2.545793 2.561630 2.602895 2.718039 2.683785 2.700440 2.941681 2.831249 2.922968 2.892964 2.911404 2.914352 2.869883 2.936286 2.947779 2.995388 3.052027 3.062886 2.787925 2.956661 3.030011 2.875941 2.695767 2.610099 2.728561 2.812804 2.746101 2.686043 2.892412 2.715737 2.774411 2.641618 2.661714 2.802337 2.691739 2.807261 2.755542 2.830655 2.948788 2.959847 2.973976 5.117771 5.356437 13.873718 13.843758 13.869528 29.778257 57.408542 57.409067 57.405536 57.406069 57.407163 57.409223 57.406532 57.406287 57.400264 57.380730 57.392745 57.395375 57.392868 57.382133 57.396158 57.381442 57.382449 105.847985 105.840465 495.305192 1.200708277042D+03 PT5135.300S 2018-02-23T00:41:13.000+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 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 0.272761 -0.275195 -0.207810 -0.651234 -0.555237 0.487030 0.340240 -0.435612 -0.400704 -0.169085 -0.228561 -0.243258 -0.244175 -0.299414 -0.199936 -0.266509 -0.212253 -0.243798 -0.239740 -0.684184 0.348541 0.236175 0.247522 0.241313 0.272508 0.228211 0.230226 0.231839 0.256282 0.295342 0.233121 0.219082 0.234191 0.232796 0.232800 0.223658 0.233257 0.259808 0.00000 -9.95400 -9.94208 -9.91552 -9.91424 -9.91371 -9.91316 -9.91106 -9.91036 -9.90985 -9.90586 -9.90495 -9.90456 -9.90433 -9.90058 -9.89504 -7.69367 -5.71714 -5.71217 -5.70267 -1.01047 -0.93416 -0.78831 -0.77887 -0.75064 -0.70610 -0.70321 -0.68135 -0.67261 -0.67194 -0.62518 -0.61126 -0.56840 -0.55188 -0.54451 -0.53131 -0.52459 -0.49187 -0.46913 -0.46375 -0.45676 -0.42839 -0.42195 -0.41129 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0.64790 0.65770 0.66836 0.68354 0.70256 0.71649 0.73884 0.74364 0.75639 0.77594 0.78620 0.81757 0.82669 0.85833 0.87917 0.88565 0.90475 0.91283 0.91642 0.92483 0.92872 0.93321 0.98288 0.98828 1.00318 1.00749 1.02940 1.03405 1.03926 1.05383 1.06691 1.08677 1.10025 1.10780 1.11881 1.13198 1.13913 1.16568 1.17698 1.19328 1.23321 1.25117 1.27275 1.31018 1.34799 1.38113 1.40301 1.49803 1.50516 1.70220 1.74522 5.14595 5.18483 5.27433 7.49180 22.28366 22.31907 22.41243 22.48753 22.53339 22.53526 22.54544 22.55661 22.60333 22.61179 22.63204 22.65581 22.66232 22.67489 22.68043 22.77090 22.78022 41.51395 41.55395 191.74627 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 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 -88.09293 -18.81040 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-0.14829 -0.00019 -0.02551 0.00309 0.00543 0.00430 -0.00055 0.00463 0.02639 0.03360 -0.00531 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 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 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|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 0.74107 1.22730 0.97860 1.00700 1.07889 0.88424 1.79006 1.80669 1.79767 0.21241 0.20979 0.21120 0.58977 0.80280 0.68752 0.36945 0.81823 0.57685 1.13241 0.85927 0.95037 0.90320 1.22934 0.98927 1.19334 0.44452 0.16736 0.40755 1.13253 0.85915 0.97497 0.86065 1.03749 1.29260 1.04746 0.34977 0.44589 0.24335 1.17443 0.81394 0.71613 0.79824 0.80314 0.85297 0.92808 0.11368 0.13382 0.25573 1.17425 0.81413 0.72038 0.69981 0.84688 0.88576 0.94610 0.04677 0.17773 0.22741 1.17442 0.81398 0.75508 0.39980 0.86928 0.79879 0.90705 -0.07184 0.10486 -0.22408 1.17466 0.81390 0.80728 0.22193 0.74068 0.84567 0.84102 0.12947 0.00924 0.06397 1.17440 0.81405 0.75140 0.55505 0.89264 0.80603 0.91178 0.16443 0.24018 0.09810 1.17440 0.81403 0.75382 0.56126 0.88037 0.79060 0.93846 0.06503 0.19591 0.22495 1.17446 0.81402 0.74621 0.61038 0.83024 0.92273 0.80793 0.13284 0.01692 0.09491 1.17442 0.81415 0.75558 0.52009 0.88005 0.79226 0.93076 0.02890 0.18018 0.15098 1.17442 0.81414 0.75564 0.52163 0.89219 0.79613 0.91434 0.11727 0.22991 0.01649 1.17442 0.81418 0.75521 0.53427 0.89726 0.79553 0.90880 0.15056 0.20156 0.00829 1.17440 0.81410 0.75441 0.53696 0.84079 0.91745 0.85017 0.08504 0.17668 0.13364 1.17439 0.81406 0.75396 0.53913 0.85102 0.90900 0.85419 0.15711 0.11175 0.05040 1.17445 0.81418 0.75144 0.60636 0.95425 0.72622 0.89049 0.12260 0.09301 0.12969 1.17443 0.81417 0.75772 0.51249 0.84100 0.91414 0.84489 0.16999 0.08470 0.09481 1.17443 0.81414 0.75645 0.52342 0.83169 0.91967 0.84907 0.09732 0.13594 0.12816 1.17442 0.81419 0.75586 0.52416 0.84645 0.89419 0.86262 0.18105 -0.00301 0.18719 1.17422 0.81440 0.72764 0.67708 0.88379 0.93164 0.90426 0.14734 0.21957 0.18144 0.50738 0.16397 0.50997 0.25740 0.50867 0.24294 0.51605 0.25072 0.51330 0.22547 0.51620 0.25951 0.51609 0.25811 0.51598 0.25631 0.51388 0.23611 0.51021 0.20240 0.51020 0.25210 0.51610 0.26093 0.51549 0.25437 0.51566 0.25583 0.51552 0.25390 0.50680 0.27604 0.50846 0.26270 0.50788 0.23713 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 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 0.210484 -0.276631 -0.243868 -0.590161 -0.539222 0.472662 0.352167 -0.408063 -0.398842 -0.150652 -0.227374 -0.232158 -0.240072 -0.283646 -0.214995 -0.262704 -0.208342 -0.230279 -0.237134 -0.661384 0.328646 0.232633 0.248383 0.233224 0.261226 0.224294 0.225805 0.227706 0.250005 0.287393 0.237706 0.222973 0.230141 0.228512 0.230580 0.217159 0.228839 0.254987 0.00000 -2.71866380e-01 6.61051548e-01 -8.47961499e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.6910 1.6802 -2.1553 2.8189 -118.5067 -113.0760 -124.3236 2.8582 2.8631 4.2059 0.1288 5.5595 -5.6882 2.8582 2.8631 4.2059 33.5660 18.1213 -10.8815 -25.7713 3.4754 -37.4499 -2.5405 -0.1140 19.4817 -4.4984 -6201.1358 -1655.5601 -1802.3698 139.5062 -166.6369 -91.0361 -324.5897 -299.8422 -406.3062 -1353.8647 -1200.6973 -566.7508 -97.8415 -74.7701 -71.3989 0 -1205.973313 7.037E-9 2.314E-5 0.0957252,4.1333158,-4.229041,2.1249783,2.1286507,3.1269575 C01[X(C17H18O2S1)] -0.2718664 0.6610515 -0.8479615 @ 0.000040199 0.000002035 0.000017511 -0.000013924 0.000038930 0.000002787 0.000002161 0.000019831 0.000030932 -0.000019324 -0.000025750 0.000062659 0.000044193 -0.000012635 -0.000015932 -0.000004950 0.000011402 0.000026757 0.000059736 -0.000061909 -0.000062507 0.000017622 0.000016298 -0.000003436 -0.000007194 0.000001881 -0.000043440 -0.000036148 -0.000000592 -0.000055489 -0.000012960 -0.000000821 0.000025708 -0.000012810 -0.000007073 -0.000022631 -0.000011599 -0.000006574 0.000024203 0.000012714 0.000032074 0.000009984 -0.000030453 0.000004030 -0.000046660 -0.000011847 -0.000029807 0.000015398 0.000017653 0.000046423 -0.000016108 0.000028693 -0.000024640 0.000055277 -0.000003673 -0.000048916 0.000009550 -0.000039703 -0.000048531 0.000021170 -0.000012508 0.000007527 -0.000014406 -0.000004317 0.000003277 -0.000009716 0.000001448 0.000031030 0.000006044 0.000007786 0.000008152 0.000008629 -0.000000688 0.000005785 0.000002706 -0.000003478 -0.000001531 0.000014730 -0.000008381 0.000000966 -0.000008173 -0.000015069 -0.000000196 0.000004439 -0.000001626 0.000004453 0.000005293 -0.000030795 -0.000000832 -0.000003531 0.000005845 0.000001723 -0.000012794 -0.000003531 0.000008566 -0.000016444 0.000007290 -0.000002963 0.000012738 0.000002711 -0.000017784 0.000000349 0.000007655 -0.000007715 0.000016413 0.000011154 0.000014534 -0.000024254 0.000017245 0.000011182 0.000003397 0.000000872 0.000028169 -0.000021155 268.24569999999983 AuxInfo=1/0/N:20,16,13,19,11,12,17,18,8,9,14,15,5,6,10,4,7,3,2,1/E:(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,17.3,18.1/rA:38SOO1CCC3C3C3C3C3C3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s5;s2s3s4;s6;s6;s1;s8;s9;s11s12;s10;s10;s2;s14;s15;s17s18;s16;s4;s5;s5;s8;s9;s11;s12;s13;s14;s15;s16;s16;s17;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2071 CBGUSER 000257580 EM64L-G09RevD.01 23-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C17H18O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 268.24569999999983 0 1 AuxInfo=1/0/N:20,16,13,19,11,12,17,18,8,9,14,15,5,6,10,4,7,3,2,1/E:(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,17.3,18.1/rA:38SOO1CCC3C3C3C3C3C3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s5;s2s3s4;s6;s6;s1;s8;s9;s11s12;s10;s10;s2;s14;s15;s17s18;s16;s4;s5;s5;s8;s9;s11;s12;s13;s14;s15;s16;s16;s17;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11524.inp" -scrdir="/scratch/" chk=000257580-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 000257580 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 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 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000197 0.000056 0.103257 0.028060 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.369780e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1585.6044714048 244 564 244 76 76 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 38 38 38 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 0 268.24569999999983 AuxInfo=1/0/N:20,16,13,19,11,12,17,18,8,9,14,15,5,6,10,4,7,3,2,1/E:(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,17.3,18.1/rA:38SOO1CCC3C3C3C3C3C3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s5;s2s3s4;s6;s6;s1;s8;s9;s11s12;s10;s10;s2;s14;s15;s17s18;s16;s4;s5;s5;s8;s9;s11;s12;s13;s14;s15;s16;s16;s17;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.449164 0.000000 3.496716 2.335343 0.000000 1.931254 2.405370 2.470482 0.000000 2.846907 3.708553 2.949622 1.546416 0.000000 4.246646 4.078042 3.443951 2.545225 1.526232 0.000000 2.785382 1.395856 1.252345 1.523476 2.553913 3.138864 0.000000 4.985036 4.787915 4.693011 3.338909 2.553651 1.419617 4.147956 0.000000 5.178416 4.383327 3.306809 3.445618 2.565487 1.418790 3.442980 2.442006 0.000000 1.845439 3.877566 4.856601 2.935538 4.087319 5.236285 3.831158 5.561435 6.338647 0.000000 6.340356 5.632321 5.584179 4.592992 3.858021 2.463025 5.144976 1.412792 2.825209 6.850305 0.000000 6.493556 5.292710 4.480925 4.670814 3.864517 2.459963 4.594843 2.819983 1.413499 7.495940 2.444743 0.000000 6.994978 5.857516 5.499709 5.145899 4.374293 2.848151 5.335443 2.449011 2.452201 7.722569 1.414624 1.414225 0.000000 2.793235 5.293704 6.140253 4.134958 5.018699 6.222158 5.177589 6.415905 7.429256 1.416249 7.729619 8.590425 8.726874 0.000000 2.864158 3.389597 5.008829 3.284405 4.664588 5.523851 3.847107 5.718705 6.534218 1.415767 6.844693 7.540608 7.681437 2.457630 0.000000 4.674153 1.499428 2.772161 3.798385 4.966315 5.204080 2.460283 5.996103 5.162884 5.141534 6.658796 5.919410 6.627167 6.542401 4.544754 0.000000 4.122037 6.118873 7.302690 5.268440 6.225588 7.290742 6.249627 7.295451 8.531341 2.446911 8.517772 9.599001 9.597657 1.413717 2.832965 7.304316 0.000000 4.168595 4.579425 6.384450 4.626237 5.934716 6.694195 5.203478 6.675895 7.756974 2.443093 7.709062 8.663780 8.646434 2.826716 1.413921 5.598380 2.445216 0.000000 4.672269 5.828822 7.411984 5.472878 6.619164 7.498866 6.265398 7.411654 8.678447 2.828856 8.508367 9.633710 9.561830 2.452997 2.456830 6.906639 1.414456 1.414664 0.000000 4.749919 2.492587 3.330957 4.476676 5.729609 6.279134 3.207672 7.184804 6.296306 5.223452 7.992840 7.204575 8.004774 6.524936 4.738739 1.530940 7.278969 5.750153 6.951604 0.000000 2.468365 2.462125 3.313644 1.101115 2.204695 2.787658 2.167095 3.112390 3.842603 2.725122 4.301409 4.856345 5.049900 3.918121 2.745004 3.955959 4.835927 3.938046 4.847067 4.787368 0.000000 2.891727 4.521051 3.972476 2.153883 1.104605 2.172765 3.474821 2.716955 3.407257 3.935613 4.100847 4.586600 4.867812 4.589816 4.716791 5.877441 5.783201 5.871586 6.338511 6.563078 2.547598 0.000000 3.045999 4.082337 2.668859 2.167551 1.104566 2.176100 2.734270 3.430979 2.702818 4.626765 4.612515 4.097822 4.881462 5.528347 5.327437 5.141316 6.836442 6.668505 7.331007 5.731016 3.097586 1.785731 0.000000 4.740416 5.034749 5.210664 3.368836 2.750156 2.180076 4.478901 1.097775 3.437359 5.047737 2.176983 3.917710 3.441887 5.730239 5.263825 6.382759 6.516540 6.092737 6.678662 7.480648 2.938996 2.523742 3.758888 0.000000 5.086729 4.311398 2.709144 3.543006 2.765029 2.175288 3.230026 3.434229 1.096010 6.464491 3.921196 2.181351 3.445796 7.593246 6.730235 4.900068 8.779886 8.040703 8.980245 5.868873 4.191176 3.725504 2.485581 4.341353 0.000000 7.046718 6.394433 6.583221 5.381063 4.730535 3.453203 6.036577 2.177759 3.921220 7.335545 1.096027 3.439470 2.180466 8.109361 7.262549 7.451815 8.758515 7.964036 8.690502 8.809925 4.923226 4.805869 5.564535 2.504095 5.017209 0.000000 7.290753 5.854885 4.857012 5.498808 4.740468 3.449659 5.187244 3.915971 2.176481 8.383210 3.439100 1.095999 2.179428 9.525934 8.398609 6.243096 10.561288 9.550319 10.574444 7.503167 5.768068 5.532472 4.795842 5.013687 2.509017 4.347058 0.000000 8.071719 6.742873 6.454222 6.205795 5.470222 3.944076 6.322207 3.442966 3.445779 8.739647 2.181951 2.182188 1.095932 9.742129 8.621158 7.399833 10.557361 9.521009 10.456283 8.827418 6.055128 5.942672 5.957597 4.347568 4.352146 2.514095 2.513594 0.000000 2.892106 5.916429 6.383795 4.431113 5.045195 6.359957 5.561790 6.625501 7.573023 2.180360 7.991777 8.794112 8.982636 1.095317 3.448070 7.177918 2.182694 3.921862 3.446787 7.113835 4.413553 4.473869 5.417267 5.935910 7.685433 8.404268 9.725564 10.025251 0.000000 3.015119 2.399640 4.296514 2.930075 4.426714 5.122004 3.120225 5.414208 5.961066 2.181963 6.443411 6.910352 7.127595 3.449341 1.095270 3.502425 3.927970 2.183840 3.450141 3.850008 2.407928 4.727614 5.065523 5.152738 6.117506 6.937965 7.694880 8.038331 4.351502 0.000000 5.156112 2.121653 2.455342 4.059554 4.942074 4.991790 2.586125 5.898139 4.658545 5.899367 6.436730 5.323170 6.183198 7.306832 5.445354 1.103975 8.173370 6.572402 7.860850 2.191033 4.368575 5.960889 4.981824 6.458941 4.275086 7.308827 5.488030 6.907197 7.848222 4.422247 0.000000 5.400585 2.056948 3.763610 4.445674 5.652525 5.722959 3.285932 6.304760 5.712144 5.556525 6.826568 6.283588 6.819257 6.937729 4.704565 1.101503 7.523200 5.544737 6.926483 2.200571 4.346890 6.517981 5.978329 6.655814 5.604547 7.507576 6.609436 7.494036 7.690233 3.616663 1.809305 0.000000 4.965554 7.194870 8.277074 6.212084 7.041886 8.134550 7.260233 8.088853 9.416606 3.437482 9.314844 10.490051 10.449253 2.173465 3.928657 8.383941 1.095706 3.440802 2.181928 8.311340 5.813799 6.483086 7.620957 7.242092 9.676025 9.500650 11.473859 11.405627 2.506849 5.023633 9.244171 8.615873 0.000000 5.035636 4.741897 6.795512 5.227623 6.585037 7.170845 5.605790 7.081049 8.144298 3.433736 7.972103 8.931683 8.857277 3.922633 2.172076 5.579942 3.440152 1.095927 2.180988 5.797878 4.453527 6.628407 7.355560 6.561183 8.460933 8.171613 9.777531 9.655347 5.017760 2.506033 6.593240 5.314431 4.349759 0.000000 5.767559 6.752887 8.448196 6.519703 7.655083 8.466093 7.284612 8.276883 9.654225 3.924359 9.301988 10.548229 10.392837 3.445639 3.448744 7.760790 2.181423 2.182052 1.095504 7.795633 5.831456 7.350320 8.399906 7.502719 9.998832 9.391676 11.496968 11.241073 4.352450 4.354778 8.748490 7.673906 2.516417 2.515401 0.000000 5.841063 3.446659 4.135208 5.530035 6.722496 7.169500 4.184539 8.083688 7.035387 6.296853 8.789515 7.836015 8.679179 7.577250 5.744573 2.168359 8.274392 6.656172 7.875289 1.105886 5.830678 7.601502 6.672489 8.446887 6.551556 9.610518 8.009658 9.428817 8.177007 4.839791 2.550581 2.544898 9.299090 6.591847 8.659253 0.000000 4.580579 2.732400 4.015376 4.606524 6.014280 6.688703 3.609284 7.477298 6.914440 4.703697 8.364106 7.865310 8.543654 5.923296 4.100021 2.185785 6.531820 4.959204 6.124435 1.103633 4.769501 6.714539 6.126770 7.619261 6.588627 9.103337 8.274027 9.393261 6.596979 3.312210 3.109338 2.554098 7.547256 4.977518 6.911379 1.790674 0.000000 4.337938 2.794267 2.855436 4.266085 5.381182 6.091268 3.013720 7.149658 6.083037 5.142697 8.053062 7.122547 8.044253 6.391872 4.959522 2.181253 7.305705 6.107780 7.190393 1.102643 4.812021 6.207240 5.193119 7.463349 5.515193 8.942533 7.405988 8.926749 6.825373 4.198102 2.517700 3.112035 8.293200 6.337473 8.110687 1.788846 1.794295 0.000000 C17H18O2S 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 0 268.24569999999983 AuxInfo=1/0/N:20,16,13,19,11,12,17,18,8,9,14,15,5,6,10,4,7,3,2,1/E:(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,17.3,18.1/rA:38SOO1CCC3C3C3C3C3C3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s5;s2s3s4;s6;s6;s1;s8;s9;s11s12;s10;s10;s2;s14;s15;s17s18;s16;s4;s5;s5;s8;s9;s11;s12;s13;s14;s15;s16;s16;s17;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4129917 0.1855904 0.1535699 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= 12880 NPrTT= 64734 LenC2= 11248 LenP2D= 34993. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 1.08D-03 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 238 238 238 238 238 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1205.58992935270 -1205.55882535750 0.031103995193 -1205.80934775673 -0.250522399228 -1205.01209558851 0.797252168220 -1205.90207368201 -0.889978093499 -1205.97002259629 -0.067948914276 -1205.97308723857 -0.003064642279 -1205.97337252880 -0.000285290229 -1205.97340519041 -0.000032661615 -1205.97340860324 -0.000003412833 -1205.97329900388 0.000109599361 -1205.97330213952 -0.000003135640 -1205.97330095175 0.000001187776 -1205.97330240035 -0.000001448607 -1205.97330247235 -0.000000071999 -1205.97330247426 -0.000000001902 -1205.97330247446 -0.000000000201 -1205.97330247448 -0.000000000026 -1205.97330247 18 1.200708400381e+03 -5.997960595243e+03 2.005674420982e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 200566 IEndB= 200566 NGot= 402653184 MDV= 402529039 LenX= 402529039 LenY= 402469062 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 402652556 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= 780000000 NMat= 117 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= 117 NMatS0= 117 NMatT0= 0 NMatD0= 117 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.28D-14 1.00D-09 XBig12= 4.21D+02 6.85D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.28D-14 1.00D-09 XBig12= 8.90D+01 1.95D+00. 114 vectors produced by pass 2 Test12= 1.28D-14 1.00D-09 XBig12= 4.69D-01 7.04D-02. 114 vectors produced by pass 3 Test12= 1.28D-14 1.00D-09 XBig12= 1.13D-04 7.95D-04. 80 vectors produced by pass 4 Test12= 1.28D-14 1.00D-09 XBig12= 2.46D-08 1.90D-05. 5 vectors produced by pass 5 Test12= 1.28D-14 1.00D-09 XBig12= 2.90D-12 1.37D-07. 3 vectors produced by pass 6 Test12= 1.28D-14 1.00D-09 XBig12= 1.33D-15 2.41D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 544 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 204.90 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 261.157 -34.514 178.275 1.215 -5.953 175.254 427.498 -97.015 308.576 9.271 -26.181 372.790 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4185.399S 2018-02-23T00:58:46.000+01:00 -88.09295 -18.81040 -18.76489 -10.03389 -9.95963 -9.95400 -9.94208 -9.91551 -9.91425 -9.91372 -9.91317 -9.91107 -9.91037 -9.90984 -9.90585 -9.90494 -9.90455 -9.90432 -9.90057 -9.89503 -7.69369 -5.71715 -5.71218 -5.70268 -1.01046 -0.93415 -0.78831 -0.77886 -0.75064 -0.70610 -0.70320 -0.68135 -0.67261 -0.67194 -0.62518 -0.61126 -0.56839 -0.55188 -0.54450 -0.53131 -0.52458 -0.49187 -0.46914 -0.46374 -0.45675 -0.42838 -0.42195 -0.41128 -0.40887 -0.40504 -0.40159 -0.39146 -0.38560 -0.37981 -0.37127 -0.36677 -0.35833 -0.35560 -0.34243 -0.33948 -0.33276 -0.32415 -0.31712 -0.31428 -0.31081 -0.29715 -0.29555 -0.29306 -0.28183 -0.26104 -0.25053 -0.23272 -0.23146 -0.22424 -0.22019 -0.19365 -0.07088 -0.04454 -0.04334 -0.03687 -0.03571 0.00991 0.02875 0.05147 0.08667 0.09042 0.09563 0.09746 0.10144 0.11199 0.11383 0.12527 0.12851 0.13186 0.13520 0.13650 0.13977 0.15098 0.15296 0.15960 0.16113 0.16739 0.16975 0.17689 0.17936 0.18743 0.19299 0.19969 0.20563 0.21276 0.21937 0.22198 0.23536 0.25104 0.25322 0.25993 0.26402 0.26859 0.27154 0.27825 0.28135 0.28750 0.29086 0.30039 0.31656 0.32069 0.32420 0.33106 0.33655 0.34329 0.34925 0.35153 0.35369 0.35957 0.36243 0.36810 0.37135 0.38602 0.38937 0.39245 0.40026 0.40237 0.40476 0.40844 0.40986 0.41594 0.42092 0.42655 0.43172 0.43941 0.44706 0.45214 0.46093 0.47018 0.47994 0.48504 0.49914 0.50634 0.52902 0.53374 0.54122 0.56391 0.57029 0.59389 0.59501 0.61234 0.61666 0.62555 0.63478 0.64791 0.65764 0.66834 0.68357 0.70258 0.71650 0.73883 0.74365 0.75638 0.77594 0.78621 0.81756 0.82670 0.85838 0.87917 0.88565 0.90476 0.91283 0.91642 0.92483 0.92873 0.93322 0.98290 0.98828 1.00317 1.00748 1.02940 1.03407 1.03929 1.05382 1.06693 1.08679 1.10028 1.10784 1.11883 1.13199 1.13914 1.16568 1.17698 1.19325 1.23322 1.25118 1.27276 1.31019 1.34799 1.38112 1.40301 1.49802 1.50516 1.70222 1.74521 5.14593 5.18478 5.27430 7.49178 22.28365 22.31908 22.41244 22.48753 22.53339 22.53527 22.54543 22.55662 22.60333 22.61180 22.63204 22.65582 22.66232 22.67490 22.68044 22.77089 22.78023 41.51396 41.55396 191.74625 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 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 0.210397 -0.276648 -0.243927 -0.590297 -0.538976 0.472802 0.352147 -0.408139 -0.398933 -0.150661 -0.227394 -0.232156 -0.240076 -0.283695 -0.214782 -0.262653 -0.208379 -0.230262 -0.237135 -0.661303 0.328646 0.232584 0.248314 0.233234 0.261238 0.224315 0.225809 0.227707 0.250011 0.287380 0.237676 0.222953 0.230173 0.228511 0.230601 0.217130 0.228820 0.254968 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 O O C C C C C C C C C C C C C C C C C 0.210397 -0.276648 -0.243927 -0.261650 -0.058078 0.472802 0.352147 -0.174906 -0.137695 -0.150661 -0.003079 -0.006348 -0.012369 -0.033683 0.072597 0.197975 0.021794 -0.001750 -0.006534 0.039615 0.00000 3.35696944e-01 -4.14389958e-02 1.05638399e+00 2.61156616e+02 -3.45136410e+01 1.78275121e+02 1.21471699e+00 -5.95320614e+00 1.75254104e+02 -13.0217 -4.0353 -1.8427 0.0016 0.0017 0.0023 16.2148 23.8898 34.8856 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.8031 23.5819 34.8403 37.0132 43.2030 58.1456 75.1169 97.7546 106.7862 158.2055 172.1591 183.4580 200.8309 226.2388 237.1722 299.4029 327.7236 344.0054 372.7524 400.8567 404.3394 409.8935 456.1019 475.7347 523.0411 552.5756 608.6323 612.9001 616.7896 648.8861 674.2002 697.1604 705.5403 739.2848 750.9761 764.4335 769.1559 815.2450 825.3002 851.2602 854.6660 858.5927 921.5131 926.2872 965.7661 978.3581 980.0424 983.7684 990.3531 995.5045 996.6283 1004.8116 1017.4589 1026.7364 1052.0143 1071.8145 1077.5108 1081.9858 1095.1558 1115.2376 1155.6956 1169.2320 1172.1496 1172.7157 1189.0264 1190.4892 1201.0242 1210.8633 1275.2514 1308.3297 1311.6469 1320.7893 1337.7671 1354.8498 1373.3410 1382.5426 1393.0042 1427.0583 1440.1473 1456.4108 1462.4005 1462.7226 1463.3658 1483.2823 1483.8916 1584.1701 1589.1604 1591.9152 1612.5360 1634.5091 2993.8698 3016.4430 3032.0874 3071.8420 3086.8311 3088.6098 3095.4375 3113.3267 3121.2477 3124.3366 3126.1792 3134.3836 3136.6443 3146.5354 3147.8060 3154.0088 3162.6030 3166.8545 4.8910 4.2598 4.3716 3.9458 3.2514 3.3231 5.5828 5.0893 6.1463 2.9405 5.9673 2.9375 3.1254 3.5105 2.6949 3.6929 4.5746 2.5442 3.4415 4.1967 2.8378 4.6795 3.4253 3.4637 3.6120 5.2203 6.1961 6.2043 6.3286 4.5522 6.8601 2.4165 1.9595 2.5873 1.5305 2.6545 2.0872 1.6054 3.4514 1.3198 2.1755 1.3623 1.3558 1.4567 2.0677 1.4301 1.4021 5.2732 5.3242 1.3057 1.3638 2.6445 3.5045 2.2451 4.0391 2.3713 1.6336 1.7192 2.1509 2.1842 1.6506 1.1714 1.0530 1.0670 1.1228 1.1452 1.3673 2.5260 1.1205 1.4440 1.3316 1.3820 1.2710 1.3594 7.7344 6.8650 1.2281 2.1591 2.1442 1.0945 1.1202 1.1656 1.6700 2.1995 1.0552 6.1753 5.8317 6.0004 6.0533 9.1289 1.0362 1.0600 1.0596 1.0955 1.0940 1.0974 1.1030 1.0871 1.1061 1.0863 1.0847 1.0882 1.0917 1.0927 1.0960 1.0967 1.1015 1.1017 0.0005 0.0014 0.0031 0.0032 0.0036 0.0066 0.0186 0.0287 0.0413 0.0434 0.1042 0.0583 0.0743 0.1059 0.0893 0.1950 0.2895 0.1774 0.2817 0.3973 0.2733 0.4632 0.4198 0.4619 0.5822 0.9391 1.3523 1.3732 1.4185 1.1293 1.8372 0.6920 0.5747 0.8331 0.5085 0.9139 0.7275 0.6287 1.3851 0.5635 0.9363 0.5917 0.6783 0.7364 1.1363 0.8065 0.7935 3.0068 3.0767 0.7624 0.7981 1.5731 2.1375 1.3945 2.6338 1.6050 1.1175 1.1858 1.5199 1.6006 1.2989 0.9435 0.8524 0.8646 0.9352 0.9562 1.1620 2.1821 1.0736 1.4563 1.3497 1.4204 1.3401 1.4702 8.5948 7.7312 1.4041 2.5907 2.6202 1.3679 1.4115 1.4693 2.1071 2.8511 1.3690 9.1308 8.6772 8.9592 9.2740 14.3695 5.4724 5.6826 5.7393 6.0905 6.1416 6.1680 6.2271 6.2084 6.3490 6.2479 6.2460 6.2987 6.3283 6.3741 6.3985 6.4278 6.4913 6.5101 0.0801 0.1815 1.3153 0.1516 0.2005 0.2182 1.7577 0.1950 1.8910 1.6016 2.7151 1.4885 0.7515 0.3009 0.7019 6.5058 7.1998 4.2790 2.0974 0.1439 0.0583 1.3310 3.4378 13.5107 29.8379 5.7917 4.0441 3.2233 0.5440 18.9396 14.7182 28.4131 48.6424 33.4368 80.1371 19.8041 4.6686 3.1861 2.5610 0.7183 4.9076 0.6487 2.5889 1.2184 6.1870 0.2985 0.4812 1.8094 0.1538 0.2943 1.5543 29.7425 24.1558 7.6658 91.3403 8.7708 5.9686 30.1933 37.7917 142.4536 10.8532 4.9323 0.1048 0.6373 1.3703 7.9538 36.2038 4.4767 3.3542 37.8676 1.4370 5.0663 2.1432 2.9900 0.1876 0.2551 24.9787 10.0910 8.2928 12.9513 8.7763 47.3995 28.0577 19.9946 13.9790 1.8159 39.2091 1.9991 6.1733 158.1234 17.0383 13.1777 29.6500 2.4392 3.5715 36.4228 0.9248 8.1844 25.2097 0.2350 0.9395 10.4025 20.5029 8.2239 29.9430 14.8260 24.4432 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