Gaussian 09 GINC-KIMIK2030 CBGUSER 000244993 EM64L-G09RevD.01 23-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 292.24409999999983 0 1 AuxInfo=1/0/N:18,19,14,15,13,16,17,9,10,11,12,5,6,7,8,3,4,1,2/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13,14,15)(16,17)(18,19)/CRV:12.1,13.1,14.1,15.1/rA:39SSOOO1O1O1O1CCCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s1;s2;s2;;;s9;s10s11;s9s10;s9;s10s14;s3s11;s4s12;s1;s2;s9;s10;s11;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2225.inp" -scrdir="/scratch/" chk=000244993.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000244993 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 32 32 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 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 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 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 (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 1 1 1 1 2 2 2 2 3 4 9 9 9 9 10 10 10 10 11 11 11 12 12 13 13 14 14 14 15 15 16 16 17 17 18 18 18 19 19 19 3 5 6 18 4 7 8 19 16 17 11 13 14 20 12 13 15 21 12 16 22 17 23 24 25 15 26 27 28 29 30 31 32 33 34 35 36 37 38 39 1.6878 1.4557 1.4369 1.7127 1.6865 1.4555 1.435 1.7207 1.44 1.4385 1.564 1.5555 1.5548 1.0952 1.5622 1.5565 1.5547 1.0955 1.5657 1.532 1.1121 1.529 1.1182 1.0955 1.0964 1.5523 1.0987 1.1004 1.0998 1.1019 1.1041 1.1086 1.107 1.1112 1.1036 1.0993 1.1253 1.1013 1.099 1.1212 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 6 4 4 4 7 7 8 1 2 11 11 11 13 13 14 12 12 12 13 13 15 9 9 9 12 12 16 10 10 10 11 11 17 9 9 9 10 10 24 9 9 9 15 15 26 10 10 10 14 14 28 3 3 3 11 11 30 4 4 4 12 12 32 1 1 1 34 34 35 2 2 2 37 37 38 1 1 1 1 1 1 2 2 2 2 2 2 3 4 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 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 5 6 18 6 18 18 7 8 19 8 19 19 16 17 13 14 20 14 20 20 13 15 21 15 21 21 12 16 22 16 22 22 11 17 23 17 23 23 10 24 25 24 25 25 15 26 27 26 27 27 14 28 29 28 29 29 11 30 31 30 31 31 12 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 105.5754 107.0341 98.8306 117.3943 113.2943 112.4808 106.1594 104.9241 102.3182 119.0433 111.4176 111.2217 118.7848 119.63 102.2499 107.4818 114.2969 101.5724 115.9166 113.8974 100.796 109.9312 113.2 101.3991 116.4564 113.7589 103.0324 110.9092 110.6308 113.4536 110.8052 107.9906 102.9654 114.474 108.6446 112.2114 109.9708 108.426 93.7463 114.244 113.6319 114.1348 113.6649 107.2457 103.2131 112.3222 110.9714 112.2269 111.5035 106.7075 103.5249 110.9826 111.8874 111.6868 112.2229 106.6439 107.7593 111.3422 103.9186 112.7241 111.5318 109.2202 109.1593 110.82 102.7047 112.1495 112.3042 109.319 113.9003 114.7744 113.0184 105.6894 103.1751 105.1933 113.8052 114.3502 112.884 105.5572 104.2003 105.0813 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 5 6 18 3 3 3 5 5 5 6 6 6 7 8 19 4 4 4 7 7 7 8 8 8 1 1 1 2 2 2 13 13 13 14 14 14 20 20 20 11 11 11 14 14 14 20 20 20 11 11 11 13 13 13 20 20 20 13 13 13 15 15 15 21 21 21 12 12 12 15 15 15 21 21 21 12 12 12 13 13 13 21 21 21 9 9 9 16 16 16 22 22 22 9 9 9 12 12 12 22 22 22 10 10 10 11 11 11 23 23 23 9 9 9 26 26 26 27 27 27 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 4 4 4 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 3 3 3 18 18 18 18 18 18 18 18 18 4 4 4 19 19 19 19 19 19 19 19 19 16 16 16 17 17 17 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 15 15 15 15 15 15 15 15 15 16 16 16 34 35 36 34 35 36 34 35 36 17 17 17 37 38 39 37 38 39 37 38 39 11 30 31 12 32 33 12 16 22 12 16 22 12 16 22 10 24 25 10 24 25 10 24 25 15 26 27 15 26 27 15 26 27 11 17 23 11 17 23 11 17 23 9 24 25 9 24 25 9 24 25 14 28 29 14 28 29 14 28 29 10 17 23 10 17 23 10 17 23 3 30 31 3 30 31 3 30 31 4 32 33 4 32 33 4 32 33 10 28 29 10 28 29 10 28 29 43.8498 -81.9511 161.1567 23.6129 145.6378 -93.7189 134.8809 -103.0942 17.549 -89.0386 32.9863 153.6295 -15.9064 -142.7988 100.9924 32.7615 154.1891 -85.7436 145.819 -92.7534 27.3139 -78.8049 42.6227 162.6901 -116.4483 7.6512 125.1003 -99.493 24.503 141.1537 32.4627 -89.2566 150.9334 -74.0127 164.268 44.458 158.5295 36.8103 -82.9998 -55.1165 63.4959 -173.0027 55.8757 174.4881 -62.0105 179.8792 -61.5084 61.9931 71.3609 -49.7327 -169.086 -35.5904 -156.6841 83.9626 -160.949 77.9573 -41.396 -38.9239 -160.9973 77.664 67.5255 -54.548 -175.8867 -164.0358 73.8907 -47.448 57.383 -61.3192 175.2418 -55.7249 -174.4271 62.134 -179.7396 61.5582 -61.8807 -70.57 169.4752 50.4844 35.4734 -84.4814 156.5278 161.2989 41.3441 -77.6467 3.9391 127.526 -111.7009 123.9215 -112.4916 8.2815 -114.4097 9.1773 129.9504 -168.9944 67.7452 -55.5476 75.6085 -47.6519 -170.9447 -47.6194 -170.8797 65.8274 -71.1331 165.6584 42.0815 171.9864 48.7779 -74.7989 50.3257 -72.8828 163.5403 0.0391 119.512 -120.7885 121.1974 -119.3298 0.3697 -119.1465 0.3264 120.0259 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 234 234 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 39 39 39 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= 13203 NPrTT= 64718 LenC2= 11903 LenP2D= 37165. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 1.10D-03 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 234 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00153 0.00309 0.00453 0.00568 0.00784 0.00881 0.01532 0.01543 0.01579 0.02137 0.02432 0.02770 0.03094 0.03754 0.04091 0.04213 0.04324 0.04440 0.04586 0.04879 0.05013 0.05089 0.05278 0.05371 0.05494 0.05598 0.05690 0.05847 0.06097 0.06536 0.06729 0.06782 0.06870 0.06974 0.07196 0.07204 0.07210 0.07322 0.07451 0.08425 0.08597 0.08974 0.09050 0.09956 0.10326 0.10518 0.11238 0.11407 0.11555 0.11815 0.12182 0.13795 0.14060 0.14806 0.15594 0.15809 0.15954 0.16000 0.16013 0.16088 0.16612 0.17418 0.17704 0.19086 0.20015 0.21907 0.22275 0.23019 0.23867 0.24369 0.24714 0.25432 0.26022 0.26815 0.27274 0.27375 0.27994 0.29437 0.29886 0.31300 0.31597 0.31800 0.32395 0.32650 0.32745 0.32805 0.33162 0.33269 0.33345 0.33534 0.33642 0.33686 0.33768 0.33770 0.33809 0.33945 0.34126 0.34180 0.34217 0.34255 0.34522 0.35533 0.36425 0.39315 0.42844 0.45138 0.51353 0.93461 0.97233 1.02508 2.04418 RFO step: Lambda=-6.83251476D-07. 1 2 3 0.00159029 0.00000225 0.00000000 0.00000206 0.00000031 0.00000031 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 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 D114 D115 D116 D117 D118 D119 D120 3.52019 3.07720 3.05588 3.57376 3.55582 3.08128 3.04440 3.58409 2.81820 2.80913 2.96206 2.94575 2.94559 2.08582 2.95218 2.94238 2.94429 2.08174 2.98202 2.90298 2.09398 2.89322 2.09558 2.08813 2.08749 2.97635 2.08865 2.08857 2.08808 2.08591 2.09424 2.08928 2.09603 2.08953 2.07406 2.07694 2.08289 2.07500 2.07766 2.08124 1.90303 1.92566 1.64038 2.05528 1.93385 1.96052 1.89776 1.88143 1.72018 2.09338 1.90826 1.92540 2.01809 1.99685 1.78729 1.87701 1.98824 1.76709 2.03384 1.98597 1.74707 1.93665 1.97049 1.76869 2.03139 1.98705 1.79373 1.96559 1.91703 1.96609 1.94093 1.88050 1.79930 2.04925 1.88259 1.97085 1.89510 1.86149 1.64563 1.99127 1.96611 1.97689 1.97771 1.89854 1.79723 1.95318 1.92959 1.96856 1.94050 1.87553 1.80338 1.91995 1.96911 1.93858 1.97024 1.86379 1.89295 1.92517 1.85369 1.93748 1.95827 1.89460 1.90587 1.91158 1.85144 1.92062 1.97955 1.89294 1.84432 1.84315 1.83279 1.96785 1.98530 1.97363 1.84163 1.84973 1.83618 1.96551 1.98165 1.97351 1.13449 -1.14822 3.11748 0.93233 3.02138 -1.17167 2.88884 -1.30530 0.78484 -1.05562 1.03343 3.12356 0.01180 -2.28302 1.99913 0.91096 2.99920 -1.18923 2.89001 -1.30493 0.78982 -1.05540 1.03284 3.12759 -2.15605 -0.03077 2.01899 -2.04642 0.05787 2.09746 0.53298 -1.58727 2.59999 -1.32055 2.84240 0.74647 2.74460 0.62436 -1.47157 -0.95272 1.10448 -3.00303 0.98467 3.04187 -1.06564 -3.13463 -1.07743 1.09825 1.24039 -0.87855 -2.96859 -0.62732 -2.74625 1.44689 -2.82343 1.34081 -0.74922 -0.70670 -2.88530 1.29609 1.15007 -1.02853 -3.13033 -2.87835 1.22623 -0.87556 1.01226 -1.05670 3.05298 -0.97697 -3.04593 1.06376 3.14121 1.07225 -1.10125 -1.23137 2.98099 0.90191 0.61110 -1.45973 2.74438 2.80591 0.73508 -1.34400 0.10561 2.33444 -1.88814 2.22551 -1.82884 0.23176 -1.94454 0.28429 2.34489 3.11295 0.99523 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0.00020 0.00020 0.00022 -0.00069 -0.00076 -0.00077 -0.00063 -0.00070 -0.00071 -0.00058 -0.00065 -0.00066 0.00025 0.00024 0.00035 -0.00005 -0.00006 0.00005 0.00025 0.00024 0.00035 -0.00188 -0.00148 -0.00169 -0.00162 -0.00122 -0.00143 -0.00171 -0.00131 -0.00152 0.00040 0.00060 -0.00020 0.00024 0.00043 -0.00036 0.00011 0.00031 -0.00049 0.00072 0.00070 0.00073 0.00058 0.00056 0.00058 0.00061 0.00059 0.00062 3.52012 3.07721 3.05568 3.57430 3.55537 3.08111 3.04428 3.58510 2.81839 2.80940 2.96221 2.94562 2.94567 2.08583 2.95198 2.94236 2.94429 2.08174 2.98215 2.90291 2.09391 2.89313 2.09563 2.08814 2.08749 2.97632 2.08863 2.08856 2.08806 2.08598 2.09416 2.08926 2.09596 2.08956 2.07406 2.07693 2.08294 2.07502 2.07762 2.08132 1.90264 1.92604 1.64050 2.05541 1.93421 1.95991 1.89777 1.88168 1.71997 2.09333 1.90820 1.92542 2.01775 1.99673 1.78728 1.87710 1.98830 1.76699 2.03377 1.98598 1.74708 1.93652 1.97053 1.76888 2.03135 1.98699 1.79369 1.96542 1.91707 1.96595 1.94088 1.88084 1.79925 2.04903 1.88255 1.97134 1.89503 1.86138 1.64564 1.99128 1.96607 1.97682 1.97787 1.89847 1.79721 1.95308 1.92965 1.96855 1.94059 1.87551 1.80337 1.91991 1.96915 1.93866 1.97016 1.86380 1.89284 1.92505 1.85377 1.93719 1.95856 1.89478 1.90530 1.91162 1.85117 1.92081 1.97975 1.89334 1.84393 1.84293 1.83269 1.96783 1.98548 1.97406 1.84139 1.84947 1.83575 1.96566 1.98160 1.97421 1.13576 -1.14710 3.11912 0.93272 3.02145 -1.17126 2.88894 -1.30551 0.78496 -1.05556 1.03317 3.12365 0.01252 -2.28243 1.99970 0.90666 2.99483 -1.19314 2.88562 -1.30940 0.78582 -1.05989 1.02828 3.12349 -2.15576 -0.03099 2.01895 -2.04610 0.05810 2.09803 0.53278 -1.58718 2.59974 -1.32066 2.84256 0.74629 2.74436 0.62439 -1.47188 -0.95264 1.10449 -3.00312 0.98481 3.04194 -1.06567 -3.13458 -1.07745 1.09812 1.23981 -0.87905 -2.96904 -0.62788 -2.74674 1.44645 -2.82385 1.34047 -0.74952 -0.70691 -2.88596 1.29576 1.15003 -1.02902 -3.13048 -2.87855 1.22559 -0.87587 1.01242 -1.05654 3.05316 -0.97672 -3.04568 1.06402 3.14141 1.07245 -1.10103 -1.23205 2.98023 0.90115 0.61047 -1.46043 2.74367 2.80533 0.73443 -1.34466 0.10586 2.33468 -1.88779 2.22546 -1.82891 0.23181 -1.94429 0.28453 2.34524 3.11107 0.99375 -1.12981 1.09228 -1.02504 3.13458 -1.05507 3.11080 0.98723 -1.13954 3.04510 0.92045 3.05328 0.95473 -1.16992 0.97299 -1.12556 3.03298 0.01095 2.06880 -2.12156 2.11927 -2.10607 -0.01325 -2.05574 0.00210 2.09492 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000222 0.000037 0.008696 0.001590 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.343782e-06 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 1 1 1 1 2 2 2 2 3 4 9 9 9 9 10 10 10 10 11 11 11 12 12 13 13 14 14 14 15 15 16 16 17 17 18 18 18 19 19 19 3 5 6 18 4 7 8 19 16 17 11 13 14 20 12 13 15 21 12 16 22 17 23 24 25 15 26 27 28 29 30 31 32 33 34 35 36 37 38 39 1.8628 1.6284 1.6171 1.8912 1.8817 1.6305 1.611 1.8966 1.4913 1.4865 1.5675 1.5588 1.5587 1.1038 1.5622 1.557 1.5581 1.1016 1.578 1.5362 1.1081 1.531 1.1089 1.105 1.1047 1.575 1.1053 1.1052 1.105 1.1038 1.1082 1.1056 1.1092 1.1057 1.0975 1.0991 1.1022 1.098 1.0994 1.1013 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 5 5 6 4 4 4 7 7 8 1 2 11 11 11 13 13 14 12 12 12 13 13 15 9 9 9 12 12 16 10 10 10 11 11 17 9 9 9 10 10 24 9 9 9 15 15 26 10 10 10 14 14 28 3 3 3 11 11 30 4 4 4 12 12 32 1 1 1 34 34 35 2 2 2 37 37 38 1 1 1 1 1 1 2 2 2 2 2 2 3 4 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 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 5 6 18 6 18 18 7 8 19 8 19 19 16 17 13 14 20 14 20 20 13 15 21 15 21 21 12 16 22 16 22 22 11 17 23 17 23 23 10 24 25 24 25 25 15 26 27 26 27 27 14 28 29 28 29 29 11 30 31 30 31 31 12 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 109.0354 110.332 93.9869 117.7589 110.8012 112.3293 108.7337 107.7978 98.5588 119.9416 109.3353 110.3172 115.6282 114.411 102.404 107.5449 113.9179 101.2467 116.5305 113.7878 100.0995 110.9621 112.9009 101.3383 116.39 113.8494 102.7732 112.6198 109.8378 112.6488 111.2068 107.745 103.0921 117.4136 107.8644 112.9217 108.5814 106.6554 94.2878 114.0912 112.6496 113.2672 113.3146 108.7782 102.9735 111.9091 110.5573 112.7901 111.1822 107.4601 103.3261 110.005 112.8219 111.0723 112.8863 106.7872 108.4581 110.3039 106.2088 111.0097 112.2007 108.5528 109.1983 109.5257 106.0798 110.0434 113.4196 108.4574 105.6719 105.6048 105.0111 112.7494 113.7492 113.0809 105.5177 105.9819 105.2056 112.6156 113.5405 113.0739 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 5 6 18 3 3 3 5 5 5 6 6 6 7 8 19 4 4 4 7 7 7 8 8 8 1 1 1 2 2 2 13 13 13 14 14 14 20 20 20 11 11 11 14 14 14 20 20 20 11 11 11 13 13 13 20 20 20 13 13 13 15 15 15 21 21 21 12 12 12 15 15 15 21 21 21 12 12 12 13 13 13 21 21 21 9 9 9 16 16 16 22 22 22 9 9 9 12 12 12 22 22 22 10 10 10 11 11 11 23 23 23 9 9 9 26 26 26 27 27 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 4 4 4 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 3 3 3 18 18 18 18 18 18 18 18 18 4 4 4 19 19 19 19 19 19 19 19 19 16 16 16 17 17 17 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 15 15 15 15 15 15 15 15 16 16 16 34 35 36 34 35 36 34 35 36 17 17 17 37 38 39 37 38 39 37 38 39 11 30 31 12 32 33 12 16 22 12 16 22 12 16 22 10 24 25 10 24 25 10 24 25 15 26 27 15 26 27 15 26 27 11 17 23 11 17 23 11 17 23 9 24 25 9 24 25 9 24 25 14 28 29 14 28 29 14 28 29 10 17 23 10 17 23 10 17 23 3 30 31 3 30 31 3 30 31 4 32 33 4 32 33 4 32 33 10 28 29 10 28 29 10 28 65.0012 -65.7879 178.6187 53.4188 173.1124 -67.1316 165.5184 -74.788 44.968 -60.4826 59.211 178.967 0.6759 -130.8073 114.5417 52.1942 171.8417 -68.1379 165.5855 -74.767 45.2535 -60.4701 59.1774 179.1978 -123.5327 -1.7629 115.6794 -117.2512 3.3154 120.1757 30.5373 -90.9437 148.9683 -75.6617 162.8573 42.7694 157.254 35.773 -84.315 -54.5869 63.2819 -172.0608 56.4173 174.2862 -61.0566 -179.6011 -61.7322 62.9251 71.0689 -50.3373 -170.0877 -35.9425 -157.3488 82.9008 -161.7707 76.823 -42.9274 -40.4908 -165.3155 74.2607 65.894 -58.9307 -179.3544 -164.9173 70.258 -50.1658 57.9981 -60.5445 174.9231 -55.9763 -174.5189 60.9487 179.9783 61.4357 -63.0967 -70.5521 170.7979 51.6758 35.0136 -83.6364 157.2415 160.7667 42.1167 -77.0054 6.0509 133.7536 -108.1824 127.5122 -104.7851 13.2789 -111.4142 16.2885 134.3524 178.3589 57.0224 -64.6367 62.6761 -58.6603 179.6805 -60.3532 178.3104 56.6512 -65.3136 174.4371 52.7492 174.9266 54.6773 -67.0106 55.7418 -64.5075 173.8047 0.5864 118.4931 -121.5984 121.3923 -120.701 -0.7924 -117.8205 0.0862 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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|-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 0 292.24409999999983 AuxInfo=1/0/N:18,19,14,15,13,16,17,9,10,11,12,5,6,7,8,3,4,1,2/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13,14,15)(16,17)(18,19)/CRV:12.1,13.1,14.1,15.1/rA:39SSOOO1O1O1O1CCCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s1;s2;s2;;;s9;s10s11;s9s10;s9;s10s14;s3s11;s4s12;s1;s2;s9;s10;s11;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.449125 0.000000 1.687750 4.863053 0.000000 4.784881 1.686479 4.640301 0.000000 1.455698 3.578740 2.507373 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 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 H 1S|2S|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|39 H 1S|2S 0.74092 1.22757 0.97439 1.00738 1.18264 0.29667 1.80065 1.79872 1.79955 0.20749 0.20867 0.20810 0.75588 0.73298 0.74472 0.22056 0.46813 0.36352 0.74092 1.22757 0.97442 1.00740 1.17611 0.30803 1.80079 1.79769 1.80059 0.20732 0.20891 0.20786 0.75831 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1.17429 0.81422 0.72237 0.63218 0.88210 0.89463 0.88540 0.13737 0.18468 0.14971 1.17441 0.81405 0.74725 0.65079 0.95270 0.71217 0.92989 0.17710 0.04618 0.20794 1.17438 0.81403 0.74369 0.67914 0.80200 0.90244 0.89539 0.12709 0.18584 0.12903 1.17397 0.81428 0.72347 0.82629 1.02257 0.90848 0.89855 0.22583 0.15365 0.13896 1.17400 0.81425 0.72448 0.81770 1.01459 0.97935 0.82706 0.22155 0.23832 0.07996 0.52182 0.23273 0.52127 0.22423 0.51460 0.25385 0.51017 0.19486 0.51982 0.24787 0.51781 0.25038 0.51869 0.26752 0.51812 0.24609 0.51769 0.24579 0.51941 0.27485 0.51351 0.23887 0.51354 0.24485 0.50817 0.22317 0.51208 0.25483 0.49269 0.20082 0.49581 0.21139 0.47263 0.15614 0.49532 0.21100 0.49788 0.20372 0.47680 0.16633 1.4087 2.3392 0.4061 2.7607 -155.2546 -121.7571 -126.8718 -5.1171 -15.0243 -1.1925 -20.6268 12.8707 7.7561 -5.1171 -15.0243 -1.1925 97.9384 101.9780 -31.8450 53.5132 103.0859 -5.5463 1.9302 36.7889 -3.5195 43.3401 -3523.5436 -3840.5059 -693.4610 -100.6569 -240.1818 -176.4400 95.7214 -127.2693 101.2768 -1284.4623 -612.5808 -782.5720 38.5933 -146.7923 20.5618 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 292.24409999999983 AuxInfo=1/0/N:18,19,14,15,13,16,17,9,10,11,12,5,6,7,8,3,4,1,2/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13,14,15)(16,17)(18,19)/CRV:12.1,13.1,14.1,15.1/rA:39SSOOO1O1O1O1CCCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s1;s2;s2;;;s9;s10s11;s9s10;s9;s10s14;s3s11;s4s12;s1;s2;s9;s10;s11;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.690947 0.000000 1.862805 4.793470 0.000000 4.900823 1.881661 4.474960 0.000000 1.628382 3.864481 2.846110 4.058692 0.000000 1.617099 6.274859 2.859789 6.433972 2.778404 0.000000 3.794304 1.630543 3.874796 2.858338 3.525553 5.373798 0.000000 6.265001 1.611028 6.319249 2.826520 5.432874 7.845306 2.806473 0.000000 5.194181 6.311986 3.873620 4.809671 5.160650 5.866583 6.296590 7.584122 0.000000 5.288880 4.836915 4.436985 3.125793 4.605403 6.345492 5.370083 5.931560 2.284131 0.000000 3.923713 5.119154 2.456548 3.884369 4.055764 4.843098 4.862378 6.479090 1.567453 2.459171 0.000000 3.944991 3.867184 3.012359 2.459801 3.482348 5.167185 4.034793 5.184272 2.457799 1.562227 1.578018 0.000000 5.300368 6.055408 4.451775 4.514551 4.811186 5.992136 6.361741 7.305399 1.558824 1.557041 2.436500 2.391241 0.000000 6.412410 6.586773 4.961521 4.874570 6.292203 7.265503 6.742365 7.612794 1.558739 2.457530 2.521830 3.022996 2.409852 0.000000 6.458064 5.651738 5.268377 3.804913 5.981111 7.531768 6.154668 6.514525 2.452073 1.558053 2.964523 2.570921 2.409524 1.575018 0.000000 2.845571 5.533675 1.491326 4.730898 3.415164 3.443564 4.961824 7.051774 2.582446 3.649695 1.536192 2.591718 3.258135 3.892912 4.436499 0.000000 4.332339 2.839438 3.405113 1.486526 3.928584 5.801981 3.025745 3.978683 3.696148 2.643300 2.591545 1.531027 3.831464 3.817618 3.146577 3.559328 0.000000 1.891152 4.462225 2.745245 5.222589 2.900917 2.918090 3.087842 5.821953 6.496634 6.463928 5.017963 4.956515 6.781632 7.480515 7.451791 4.171951 4.755489 0.000000 4.507485 1.896620 5.192854 2.863576 3.186308 5.880075 2.881610 2.883475 6.661941 5.048881 5.636008 4.293033 6.031140 7.210815 6.235694 5.791155 3.895844 4.699381 0.000000 5.507398 7.261771 4.169961 5.851670 5.690549 5.899816 7.100013 8.590811 1.103768 3.339763 2.253458 3.440676 2.277129 2.244078 3.446512 2.738124 4.680160 6.886673 7.552796 0.000000 5.681295 4.633519 5.132090 2.970463 4.702179 6.782596 5.466823 5.596930 3.337307 1.101608 3.452372 2.234609 2.272158 3.446785 2.242551 4.492151 3.035222 6.833046 4.597137 4.347347 0.000000 4.398484 5.266134 2.672464 4.087417 4.746790 5.382725 4.847357 6.506352 2.205358 3.157837 1.108085 2.232272 3.363717 2.616352 3.210397 2.150663 2.624977 5.131818 6.116975 2.759160 4.164331 0.000000 3.207587 3.630184 2.800941 2.623959 2.467751 4.418872 3.785966 5.098400 3.103781 2.175586 2.198888 1.108935 2.705301 3.972516 3.514622 2.565016 2.132373 4.411215 3.617414 3.938826 2.491099 3.021503 0.000000 4.701391 6.036896 4.188154 4.739993 4.143158 5.230228 6.274935 7.402467 2.248808 2.237109 2.734753 2.646120 1.104991 3.431887 3.426487 3.036270 4.165125 6.351875 5.725037 2.704388 2.685607 3.811287 2.495632 0.000000 6.352450 6.963369 5.530065 5.337632 5.804553 6.946439 7.390784 8.118997 2.230790 2.237434 3.443962 3.412853 1.104654 2.665335 2.674006 4.268678 4.766993 7.875868 6.870265 2.689760 2.695670 4.272317 3.743605 1.796419 0.000000 6.580470 6.688974 4.942152 5.072172 6.660259 7.481266 6.674896 7.652254 2.221929 3.244477 2.701909 3.410923 3.385138 1.105265 2.247425 4.055294 3.857035 7.423072 7.565259 2.727309 4.248855 2.321417 4.443960 4.324540 3.755199 0.000000 7.340732 7.620438 5.917920 5.861463 7.204458 8.068024 7.834334 8.608422 2.204781 3.203773 3.493541 4.028270 2.843182 1.105224 2.227147 4.723123 4.891051 8.503401 8.158953 2.506437 4.065388 3.627851 4.902158 3.876820 2.665617 1.782182 0.000000 7.401594 6.390868 6.305214 4.514154 6.794674 8.428656 7.068812 7.123376 3.202716 2.196906 3.982985 3.524406 2.843364 2.225553 1.104964 5.397417 4.109176 8.466004 6.843498 4.072798 2.492520 4.286349 4.344507 3.870526 2.679158 2.989370 2.371659 0.000000 6.662369 5.215692 5.423324 3.387317 6.214743 7.889813 5.745464 5.892756 3.240746 2.231603 3.334863 2.792839 3.388958 2.247517 1.103817 4.852104 2.782231 7.392514 6.093423 4.246972 2.738971 3.286849 3.814130 4.323869 3.764799 2.432469 2.986893 1.773100 0.000000 2.757254 5.759830 2.144575 4.987200 3.037324 3.097736 5.352214 7.324346 2.822672 3.656794 2.192894 2.842807 3.009186 4.304142 4.712473 1.108224 4.055385 4.439331 5.652049 2.921646 4.341281 3.086313 2.469850 2.431581 3.962069 4.709713 5.021529 5.546972 5.289107 0.000000 3.504681 6.537958 2.089713 5.739773 4.358649 3.730250 5.832867 8.032948 2.899952 4.482801 2.205842 3.565392 3.877694 4.174926 5.042691 1.105601 4.467719 4.703286 6.867059 2.649707 5.411533 2.495117 3.657333 3.720555 4.758089 4.196993 4.869363 5.980066 5.483782 1.797278 0.000000 3.723804 2.719372 2.786835 2.131240 3.637934 5.244513 2.297959 3.972228 4.195681 3.578358 2.797575 2.176773 4.538972 4.505549 4.110777 3.374928 1.109172 3.826950 3.932479 5.036665 4.032182 2.647195 2.496008 4.722774 5.558918 4.379994 5.608471 5.131669 3.746976 4.007172 4.217225 0.000000 5.306035 3.535825 4.138122 2.083970 5.020308 6.737105 3.753735 4.342460 3.821423 2.912760 2.944957 2.216397 4.166289 3.504377 2.827076 4.166716 1.105731 5.616158 4.815381 4.810588 3.390763 2.653618 3.088381 4.738661 4.972165 3.337653 4.545779 3.768707 2.139298 4.796512 4.919669 1.797078 0.000000 2.429491 5.272405 2.756540 5.881856 3.768182 3.106110 3.787178 6.587439 6.616006 6.913561 5.137547 5.379286 7.130646 7.585835 7.757272 4.201341 5.186961 1.097543 5.713079 6.882508 7.423185 5.087011 4.990534 6.764654 8.223356 7.404085 8.587547 8.815730 7.687398 4.638606 4.488880 4.186294 5.917385 0.000000 2.429537 4.908617 3.720886 5.909206 3.199661 3.095751 3.636622 6.180792 7.415691 7.268592 5.984110 5.816180 7.565161 8.455915 8.358634 5.069271 5.640784 1.099071 4.849618 7.793319 7.530470 6.181737 5.138392 7.029531 8.639776 8.459022 9.466283 9.336044 8.322568 5.169033 5.602537 4.764278 6.554184 1.829070 0.000000 2.423038 3.481578 2.892636 4.369404 2.957537 3.787498 2.012338 4.779388 6.344394 6.034915 4.816601 4.517966 6.595758 7.145031 6.947900 4.302172 4.024916 1.102218 4.017669 6.888492 6.342213 4.847162 4.075105 6.294846 7.693100 7.053935 8.213549 7.955353 6.757372 4.670619 4.972984 3.061595 4.850674 1.842250 1.836481 0.000000 5.332084 2.432528 5.880126 2.875951 3.891483 6.661189 3.754208 3.063890 6.728749 4.847934 5.910419 4.429396 5.909598 7.150905 6.004491 6.257887 4.124098 5.718154 1.098043 7.676103 4.184832 6.451961 3.839959 5.671592 6.617223 7.605341 8.021663 6.453320 5.888316 6.053922 7.359612 4.434507 4.939839 6.709107 5.910339 5.034543 0.000000 4.945648 2.440128 5.860403 3.823639 3.729378 6.236222 3.183242 3.061660 7.692345 6.143407 6.596233 5.324997 7.091537 8.273730 7.319427 6.619771 4.843060 4.846027 1.099448 8.550843 5.690605 7.032471 4.617649 6.727958 7.939992 8.586535 9.237655 7.933337 7.135866 6.476120 7.663054 4.725526 5.739104 5.900341 4.774034 4.196173 1.828378 0.000000 3.546708 2.430197 4.375874 3.032783 2.116852 4.850613 2.936328 3.762616 6.011691 4.640221 4.976355 3.775634 5.394416 6.763498 5.965859 4.930135 3.702111 4.047787 1.101344 6.814193 4.321151 5.568461 2.908874 4.950472 6.284866 7.161496 7.702154 6.636620 5.979606 4.689200 5.996522 3.670902 4.746526 5.064582 4.226100 3.556295 1.839744 1.835992 0.000000 0.3332960 0.2723176 0.1724388 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= 241 241 241 241 241 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 13203 NPrTT= 64718 LenC2= 11736 LenP2D= 36184. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 1.21D-03 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 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= 39 MxSgA2= 39. 1 Closed 1 0 1 -1675.96274818199 -1676.02223618923 -0.059488007235 -1676.61455231062 -0.592316121390 -1674.02598696070 2.588565349921 -1676.62898576378 -2.602998803084 -1676.86939832809 -0.240412564313 -1676.89666945733 -0.027271129239 -1676.90194661032 -0.005277152983 -1676.90203558169 -0.000088971376 -1676.90204443950 -0.000008857813 -1676.90204759395 -0.000003154440 -1676.90232181095 -0.000274217000 -1676.90232218431 -0.000000373360 -1676.90232201393 0.000000170375 -1676.90232240263 -0.000000388701 -1676.90232241815 -0.000000015523 -1676.90232241887 -0.000000000718 -1676.90232241905 -0.000000000181 -1676.90232241916 -0.000000000110 -1676.90232242 19 1.673843431618e+03 -8.094356821906e+03 2.672212698059e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=469255387. IVT= 203128 IEndB= 203128 NGot= 939524096 MDV= 477803198 LenX= 477803198 LenY= 477742241 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 30381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.54238405e-01 9.20319461e-01 1.59780991e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 16 16 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.020430124 0.002156742 -0.105129319 0.028841591 0.071877946 0.071789420 0.005622842 0.016050202 -0.049534389 -0.023911152 0.045989389 -0.001596509 -0.139301241 0.022629816 0.104308533 0.173165589 -0.037287819 0.087493239 0.136820072 -0.071060254 -0.084405012 -0.178668678 -0.067004384 -0.034959571 -0.002980244 0.000255914 -0.001486624 0.000729929 0.001973513 0.001948124 0.005020529 0.008738364 0.004558335 -0.000568649 0.000483548 -0.000186364 -0.002678744 -0.001401687 -0.004318902 0.005400469 0.003920409 -0.000350105 -0.006409370 -0.002969359 0.001484513 0.004099370 0.018850607 -0.002944958 0.010479344 0.011851969 -0.006770088 -0.031695644 -0.059249330 -0.072499633 0.027791071 0.003447057 0.091030848 0.005147271 0.001716816 -0.000850830 -0.003238622 -0.000790915 0.002410471 0.002179365 0.000789427 0.003085654 -0.000289083 0.004506319 -0.006747401 0.002678492 -0.005436415 0.003383171 -0.002054808 0.005730032 -0.000424886 0.002397666 -0.001563944 -0.003868689 0.000354949 0.003176618 0.001269640 -0.001701549 0.001722044 0.002030914 -0.002213984 0.002134945 -0.000094510 -0.000994628 0.001129166 0.002174989 -0.002745972 0.002765120 0.002944380 0.000053799 0.000278097 0.000214176 0.006922390 -0.004161437 0.000364089 0.006247077 0.007541508 0.006926951 0.005815711 0.003983514 0.011025324 0.009247878 0.011077800 0.011117999 -0.006459423 0.001686787 -0.009465455 -0.004807201 -0.005773869 -0.009256016 -0.007866287 0.000235746 -0.014671510 0.178668678 0.040060387 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1677.06475666661 -1677.06478450329 -0.000027836683 -1677.06477684661 0.000007656679 -1677.06478522836 -0.000008381746 -1677.06478569775 -0.000000469388 -1677.06478570822 -0.000000010472 -1677.06478573299 -0.000000024771 -1677.06478573630 -0.000000003311 -1677.06478573630 0.000000000002 -1677.06478573638 -0.000000000085 -1677.06478574 10 1.670817065537e+03 -7.894745477042e+03 2.575239337913e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=469255387. IVT= 203128 IEndB= 203128 NGot= 939524096 MDV= 477803198 LenX= 477803198 LenY= 477742241 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 30381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 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 -88.323111 -88.316868 -18.812635 -18.803537 -18.792433 -18.792210 -18.790477 -18.787002 -9.964160 -9.960808 -9.958181 -9.950386 -9.917107 -9.913185 -9.907694 -9.904130 -9.898549 -9.897191 -9.894835 -7.913792 -7.907593 -5.933462 -5.932532 -5.930783 -5.927599 -5.925963 -5.924585 -1.007387 -1.001385 -0.927557 -0.918363 -0.904722 -0.902831 -0.803848 -0.740048 -0.731382 -0.701799 -0.681238 -0.644812 -0.630878 -0.612092 -0.589300 -0.567053 -0.533847 -0.506868 -0.494855 -0.477147 -0.475064 -0.464879 -0.460778 -0.450155 -0.443651 -0.440853 -0.431940 -0.421838 -0.415242 -0.412982 -0.407806 -0.404678 -0.388374 -0.383805 -0.364287 -0.355107 -0.342859 -0.336810 -0.331356 -0.318866 -0.310710 -0.299095 -0.297916 -0.285990 -0.279633 -0.277754 -0.276142 -0.272159 -0.271899 -0.270524 -0.266551 -0.261724 -0.260665 -0.257409 -0.244043 -0.238692 -0.130755 -0.125886 -0.071265 -0.063327 -0.020749 -0.019474 0.001323 0.007683 0.045404 0.068420 0.077674 0.089038 0.090895 0.093419 0.097666 0.104151 0.105067 0.114506 0.117252 0.121222 0.134181 0.143842 0.147155 0.147495 0.155829 0.157225 0.164703 0.166863 0.173037 0.178191 0.182733 0.188383 0.197148 0.203566 0.206467 0.208412 0.216943 0.228462 0.235293 0.237675 0.244007 0.254492 0.258213 0.263623 0.273345 0.278807 0.288422 0.300891 0.304932 0.315751 0.333139 0.348113 0.358429 0.368113 0.372721 0.385426 0.396991 0.420385 0.422032 0.435570 0.440454 0.446439 0.451536 0.453739 0.461856 0.471661 0.487649 0.489478 0.497313 0.504026 0.517036 0.538965 0.550388 0.552497 0.573773 0.580583 0.610694 0.625971 0.630319 0.638710 0.660541 0.665412 0.675411 0.689783 0.695934 0.700676 0.723716 0.740007 0.758031 0.763546 0.794048 0.799473 0.825488 0.847735 0.850444 0.863004 0.879498 0.881181 0.904010 0.920001 0.926664 0.954755 0.961105 0.991284 0.997743 1.013947 1.020301 1.031358 1.037377 1.052031 1.056213 1.071823 1.082533 1.093287 1.108860 1.122933 1.143969 1.166063 1.174592 1.191630 1.216924 1.225130 1.242524 1.247723 1.276558 1.299330 1.348434 1.385182 1.395564 1.412067 1.461453 1.470931 1.500050 1.558691 1.658177 1.705953 5.020516 5.022966 5.045218 5.053874 5.077427 5.105153 7.197368 7.226367 22.443049 22.513820 22.519642 22.534940 22.560321 22.613654 22.631175 22.659647 22.675318 22.677321 22.697602 41.378562 41.383833 41.396169 41.399984 41.475552 41.489102 191.412976 191.441904 121.098475 121.098436 29.118362 29.118582 29.119123 29.118666 29.119240 29.118478 15.958325 15.952822 15.953175 15.957596 15.957537 15.958568 15.956869 15.958358 15.958086 15.956919 15.958021 18.407464 18.407444 17.470735 17.475377 17.476960 17.469902 17.475598 17.477649 2.575869 2.586173 2.669255 2.664591 2.870147 2.872506 1.299929 1.921651 1.916703 1.511458 1.535116 1.432783 1.711744 2.237752 2.467538 1.954340 1.405722 1.369124 1.534464 1.729263 1.606710 1.454510 1.532110 1.587361 1.940299 1.569686 1.139537 1.445615 1.195317 1.578565 1.271594 1.568385 1.280070 1.884853 1.388633 1.795362 1.551759 1.805524 1.420213 1.288726 1.243120 1.416806 1.411834 1.503681 2.061100 1.782364 2.181681 2.098310 1.712041 1.900608 2.229948 2.189413 2.210824 2.337285 2.247879 2.213914 3.361834 3.362376 3.018323 3.066182 2.652959 2.556496 2.930039 2.946827 1.778265 1.712094 1.236122 1.252847 1.155741 1.175888 1.250650 1.267295 1.625346 1.202387 1.159637 1.195493 1.232021 1.445917 1.315098 1.331600 1.297533 1.261100 1.163441 1.354727 1.400750 1.409370 1.190457 1.507050 1.528428 1.464033 1.408780 1.566546 1.522773 1.569468 1.441382 1.492905 1.501967 1.440351 1.580688 1.622918 1.352786 1.476824 1.464008 1.463133 1.518568 1.498165 1.594981 2.125384 1.965402 2.213823 1.920036 1.872681 2.079518 2.055153 2.509718 2.247543 2.862370 2.348087 2.163424 2.338152 2.358034 2.725247 2.242935 2.279247 2.106090 2.275258 2.296731 2.207949 2.241492 2.163741 2.120390 2.442899 2.443331 2.225947 1.800092 2.495222 2.469212 2.523224 2.503079 2.588323 2.450850 2.636480 2.361652 2.611733 2.179203 2.628738 2.711392 2.722311 2.720912 3.046025 2.828127 2.830157 2.853085 2.895436 2.935861 3.001338 2.986459 3.004381 3.010020 2.872415 2.989109 2.951010 2.898390 3.039983 2.985699 2.977817 3.136704 2.758965 2.983794 2.995939 2.791111 2.728156 2.843348 3.037365 2.842494 2.990851 2.839950 3.144957 3.091449 2.889447 3.228222 3.144204 3.212200 4.375657 3.688199 3.937813 3.137937 4.159273 3.219172 4.073963 4.991627 4.943726 13.842430 13.843286 13.867868 13.868743 13.832429 13.805343 29.670718 29.662948 57.420038 57.396141 57.395839 57.404165 57.410293 57.410372 57.411718 57.389863 57.383807 57.373020 57.380301 105.857621 105.856420 105.855387 105.856141 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 O 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 H 1S 2S 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 39 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 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 H 1S|2S|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|39 H 1S|2S 0.74109 1.22730 0.97807 1.00540 1.17497 0.51039 1.79610 1.79739 1.79591 0.20816 0.21013 0.20941 0.69877 0.69056 0.68180 0.26665 0.54226 0.40682 0.74109 1.22731 0.97811 1.00537 1.17091 0.52007 1.79597 1.79590 1.79767 0.20811 0.21026 0.20922 0.69773 0.66952 0.70680 0.24081 0.50044 0.44112 1.13268 0.85907 0.96365 0.95843 1.32757 0.94973 1.03258 0.51822 0.26386 0.40639 1.13270 0.85904 0.96672 0.95707 1.15439 0.89267 1.25497 0.39488 0.31671 0.46966 1.13283 0.85897 0.97320 1.02233 0.98924 1.19778 1.08375 0.37565 0.51114 0.42192 1.13289 0.85886 0.98410 1.01794 0.87244 1.19613 1.18390 0.30514 0.49289 0.45951 1.13282 0.85899 0.97239 1.02327 0.97081 1.13413 1.16815 0.37083 0.47468 0.47465 1.13290 0.85885 0.98548 1.01655 0.87299 1.14796 1.23255 0.30674 0.45471 0.48845 1.17439 0.81409 0.72420 0.59770 0.90251 0.84969 0.84275 0.21179 0.06450 0.01420 1.17438 0.81409 0.72498 0.58577 0.88017 0.84880 0.87062 0.11472 -0.00629 0.13916 1.17435 0.81405 0.72337 0.58556 0.84504 0.85532 0.91021 0.02297 0.02693 0.13904 1.17434 0.81401 0.72372 0.59397 0.84859 0.88829 0.88124 0.02289 0.04438 0.07747 1.17433 0.81415 0.72301 0.64356 0.85760 0.91203 0.87824 0.12949 0.27560 0.11557 1.17433 0.81420 0.72361 0.63460 0.83721 0.90500 0.90059 0.08189 0.22080 0.19022 1.17431 0.81423 0.72176 0.63983 0.87712 0.88765 0.88490 0.13965 0.17488 0.15820 1.17445 0.81405 0.74648 0.65573 0.94258 0.68633 0.94504 0.17319 0.03060 0.22022 1.17441 0.81404 0.74212 0.69725 0.79861 0.91022 0.87748 0.11363 0.18991 0.13575 1.17430 0.81414 0.73829 0.83496 1.00970 0.81558 0.86591 0.22064 0.14242 0.14422 1.17431 0.81417 0.73873 0.82692 1.00223 0.97203 0.71396 0.21748 0.21283 0.08915 0.51780 0.24426 0.51783 0.22891 0.51674 0.25081 0.51293 0.21189 0.51573 0.25411 0.51461 0.25574 0.51588 0.27217 0.51593 0.25234 0.51564 0.25752 0.51692 0.26810 0.51182 0.24862 0.51406 0.24669 0.50372 0.21979 0.51434 0.25053 0.49973 0.21240 0.50072 0.22468 0.48751 0.15046 0.50012 0.21385 0.50104 0.22006 0.49069 0.16568 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 S S O O O O O O 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 1.058818 1.083606 -0.412171 -0.398823 -0.566806 -0.503796 -0.580716 -0.497163 -0.195821 -0.146397 -0.096841 -0.068889 -0.523574 -0.482446 -0.472530 -0.388683 -0.453421 -0.760149 -0.761819 0.237934 0.253264 0.232450 0.275181 0.230162 0.229651 0.211946 0.231733 0.226837 0.214981 0.239554 0.239258 0.276486 0.235131 0.287863 0.274605 0.362034 0.286030 0.278894 0.343629 0.00000 6.13072556e-01 6.42235678e-01 1.85091867e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.5583 1.6324 0.4705 2.3053 -153.0822 -116.5033 -131.7174 -4.8458 -16.9210 -5.1275 -19.3145 17.2643 2.0502 -4.8458 -16.9210 -5.1275 105.1708 85.0684 -35.7532 59.0712 91.1473 -3.1309 3.0788 45.5179 12.9962 45.9218 -3809.9691 -4180.3399 -784.1342 -184.7045 -337.8223 -251.0303 62.3073 -165.8696 124.1048 -1356.9789 -672.1404 -878.8694 11.8921 -171.3280 -4.4482 0 -1677.0647857 8.76E-9 6.271E-5 -14.3598803,12.8356003,1.5242799,-3.6027559,-12.5803658,-3.812196 C01 [X(C11H20O6S2)] 0.6130726 0.6422357 0.1850919 @ 0.000146453 0.000071588 0.000204873 -0.000035577 -0.000033197 -0.000240369 -0.000096849 0.000068597 -0.000041984 -0.000059217 0.000020159 0.000054538 0.000017781 0.000017093 -0.000040076 -0.000166970 -0.000003071 -0.000090041 -0.000086358 0.000057853 0.000066502 0.000149568 0.000040497 -0.000003639 0.000016857 0.000030542 0.000019648 0.000063312 -0.000018464 0.000010507 0.000010243 -0.000134480 -0.000002545 0.000002807 0.000011617 -0.000084842 -0.000029448 -0.000007454 -0.000036621 -0.000003839 -0.000027969 -0.000022972 0.000004318 0.000050629 0.000046217 0.000076293 0.000018086 0.000036011 0.000094931 -0.000113845 -0.000040265 0.000028372 -0.000194485 -0.000073257 -0.000033838 -0.000043647 0.000245815 -0.000000185 -0.000002223 0.000013942 0.000003420 0.000018628 0.000002072 -0.000030703 0.000009849 0.000024747 -0.000016702 -0.000037061 0.000034050 -0.000015691 0.000005815 0.000007747 0.000028260 -0.000011085 0.000007834 -0.000007219 0.000020701 0.000017033 0.000019825 -0.000007293 0.000016305 -0.000010111 -0.000030736 -0.000026988 -0.000001392 -0.000017943 -0.000045824 -0.000033524 0.000013402 -0.000026422 0.000018013 -0.000004593 0.000019922 0.000000584 0.000008719 0.000017242 -0.000086717 0.000021818 0.000018378 0.000018340 0.000043390 0.000036452 0.000013741 0.000032099 0.000027471 -0.000028002 0.000073922 -0.000003743 0.000025355 0.000058895 -0.000046102 -0.000048577 0.000017328 -0.000043358 0.000052443 -0.000023681 -0.000058261 292.24409999999983 AuxInfo=1/0/N:18,19,14,15,13,16,17,9,10,11,12,5,6,7,8,3,4,1,2/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13,14,15)(16,17)(18,19)/CRV:12.1,13.1,14.1,15.1/rA:39SSOOO1O1O1O1CCCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s1;s2;s2;;;s9;s10s11;s9s10;s9;s10s14;s3s11;s4s12;s1;s2;s9;s10;s11;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000244993 EM64L-G09RevD.01 23-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C11H20O6S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 292.24409999999983 0 1 AuxInfo=1/0/N:18,19,14,15,13,16,17,9,10,11,12,5,6,7,8,3,4,1,2/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13,14,15)(16,17)(18,19)/CRV:12.1,13.1,14.1,15.1/rA:39SSOOO1O1O1O1CCCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s1;s2;s2;;;s9;s10s11;s9s10;s9;s10s14;s3s11;s4s12;s1;s2;s9;s10;s11;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3297.inp" -scrdir="/scratch/" chk=000244993-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000244993 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 32 32 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 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 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 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 (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| 0.000332 0.000107 0.073956 0.026346 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.719021e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1971.6242410651 246 560 246 83 83 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 39 39 39 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 0 292.24409999999983 AuxInfo=1/0/N:18,19,14,15,13,16,17,9,10,11,12,5,6,7,8,3,4,1,2/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13,14,15)(16,17)(18,19)/CRV:12.1,13.1,14.1,15.1/rA:39SSOOO1O1O1O1CCCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s1;s2;s2;;;s9;s10s11;s9s10;s9;s10s14;s3s11;s4s12;s1;s2;s9;s10;s11;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.690947 0.000000 1.862805 4.793470 0.000000 4.900824 1.881661 4.474960 0.000000 1.628382 3.864480 2.846111 4.058692 0.000000 1.617099 6.274859 2.859788 6.433972 2.778404 0.000000 3.794304 1.630543 3.874796 2.858338 3.525552 5.373797 0.000000 6.265001 1.611029 6.319249 2.826521 5.432874 7.845307 2.806473 0.000000 5.194182 6.311986 3.873620 4.809671 5.160651 5.866584 6.296591 7.584123 0.000000 5.288880 4.836915 4.436985 3.125793 4.605403 6.345493 5.370083 5.931560 2.284130 0.000000 3.923714 5.119154 2.456548 3.884369 4.055765 4.843099 4.862379 6.479091 1.567453 2.459171 0.000000 3.944991 3.867183 3.012359 2.459800 3.482348 5.167185 4.034793 5.184272 2.457799 1.562228 1.578018 0.000000 5.300369 6.055408 4.451776 4.514551 4.811187 5.992137 6.361741 7.305399 1.558824 1.557041 2.436500 2.391241 0.000000 6.412411 6.586772 4.961520 4.874570 6.292203 7.265503 6.742365 7.612794 1.558738 2.457530 2.521829 3.022996 2.409851 0.000000 6.458064 5.651737 5.268377 3.804913 5.981111 7.531768 6.154668 6.514525 2.452073 1.558054 2.964523 2.570921 2.409524 1.575017 0.000000 2.845571 5.533675 1.491326 4.730898 3.415165 3.443564 4.961824 7.051775 2.582447 3.649695 1.536192 2.591719 3.258135 3.892911 4.436499 0.000000 4.332340 2.839438 3.405114 1.486525 3.928584 5.801981 3.025746 3.978684 3.696148 2.643299 2.591545 1.531027 3.831464 3.817617 3.146576 3.559328 0.000000 1.891151 4.462224 2.745245 5.222588 2.900916 2.918089 3.087841 5.821953 6.496634 6.463927 5.017963 4.956514 6.781632 7.480514 7.451790 4.171950 4.755489 0.000000 4.507485 1.896620 5.192854 2.863576 3.186307 5.880075 2.881610 2.883476 6.661941 5.048881 5.636009 4.293033 6.031140 7.210814 6.235694 5.791155 3.895845 4.699380 0.000000 5.507399 7.261771 4.169962 5.851670 5.690550 5.899816 7.100013 8.590812 1.103768 3.339763 2.253458 3.440677 2.277129 2.244079 3.446512 2.738124 4.680161 6.886673 7.552796 0.000000 5.681296 4.633519 5.132090 2.970462 4.702179 6.782596 5.466823 5.596930 3.337307 1.101608 3.452372 2.234610 2.272158 3.446785 2.242552 4.492151 3.035221 6.833045 4.597136 4.347347 0.000000 4.398484 5.266134 2.672464 4.087416 4.746790 5.382726 4.847357 6.506352 2.205359 3.157837 1.108085 2.232272 3.363717 2.616351 3.210397 2.150664 2.624977 5.131818 6.116975 2.759161 4.164331 0.000000 3.207588 3.630183 2.800941 2.623959 2.467752 4.418873 3.785966 5.098400 3.103782 2.175586 2.198889 1.108935 2.705301 3.972515 3.514622 2.565017 2.132373 4.411215 3.617414 3.938827 2.491099 3.021502 0.000000 4.701391 6.036896 4.188153 4.739993 4.143158 5.230228 6.274935 7.402467 2.248808 2.237109 2.734753 2.646121 1.104992 3.431888 3.426488 3.036270 4.165125 6.351875 5.725036 2.704388 2.685607 3.811287 2.495632 0.000000 6.352451 6.963368 5.530065 5.337632 5.804554 6.946439 7.390785 8.118997 2.230789 2.237434 3.443961 3.412854 1.104654 2.665334 2.674007 4.268678 4.766993 7.875868 6.870265 2.689760 2.695670 4.272317 3.743606 1.796420 0.000000 6.580471 6.688974 4.942152 5.072172 6.660260 7.481267 6.674897 7.652254 2.221929 3.244478 2.701909 3.410924 3.385138 1.105265 2.247425 4.055295 3.857036 7.423072 7.565260 2.727310 4.248856 2.321417 4.443960 4.324541 3.755199 0.000000 7.340732 7.620437 5.917920 5.861462 7.204458 8.068024 7.834334 8.608421 2.204780 3.203773 3.493540 4.028270 2.843181 1.105224 2.227147 4.723123 4.891050 8.503400 8.158952 2.506437 4.065389 3.627851 4.902157 3.876820 2.665616 1.782182 0.000000 7.401595 6.390868 6.305215 4.514154 6.794675 8.428657 7.068812 7.123376 3.202715 2.196906 3.982985 3.524407 2.843364 2.225553 1.104964 5.397417 4.109175 8.466003 6.843499 4.072798 2.492521 4.286348 4.344508 3.870527 2.679158 2.989370 2.371659 0.000000 6.662370 5.215692 5.423324 3.387316 6.214743 7.889814 5.745464 5.892756 3.240746 2.231604 3.334863 2.792839 3.388958 2.247517 1.103816 4.852104 2.782230 7.392514 6.093423 4.246972 2.738971 3.286849 3.814130 4.323869 3.764798 2.432469 2.986893 1.773100 0.000000 2.757255 5.759830 2.144575 4.987200 3.037325 3.097737 5.352214 7.324346 2.822672 3.656793 2.192894 2.842807 3.009186 4.304141 4.712473 1.108223 4.055385 4.439330 5.652049 2.921646 4.341282 3.086313 2.469851 2.431581 3.962069 4.709714 5.021528 5.546973 5.289106 0.000000 3.504681 6.537957 2.089712 5.739772 4.358649 3.730250 5.832867 8.032948 2.899952 4.482800 2.205842 3.565392 3.877694 4.174926 5.042691 1.105600 4.467719 4.703286 6.867058 2.649707 5.411533 2.495117 3.657333 3.720555 4.758089 4.196994 4.869362 5.980066 5.483782 1.797278 0.000000 3.723804 2.719372 2.786835 2.131240 3.637934 5.244513 2.297959 3.972228 4.195681 3.578358 2.797575 2.176773 4.538972 4.505548 4.110777 3.374928 1.109172 3.826949 3.932479 5.036666 4.032182 2.647194 2.496007 4.722774 5.558918 4.379995 5.608471 5.131669 3.746976 4.007172 4.217224 0.000000 5.306035 3.535825 4.138122 2.083969 5.020309 6.737106 3.753735 4.342461 3.821423 2.912761 2.944958 2.216398 4.166290 3.504377 2.827076 4.166716 1.105731 5.616157 4.815381 4.810589 3.390763 2.653618 3.088381 4.738661 4.972166 3.337654 4.545779 3.768707 2.139299 4.796513 4.919669 1.797078 0.000000 2.429490 5.272406 2.756540 5.881857 3.768182 3.106109 3.787178 6.587439 6.616007 6.913561 5.137548 5.379285 7.130646 7.585835 7.757272 4.201341 5.186962 1.097544 5.713079 6.882509 7.423185 5.087011 4.990534 6.764654 8.223356 7.404086 8.587547 8.815730 7.687399 4.638606 4.488880 4.186295 5.917385 0.000000 2.429537 4.908617 3.720887 5.909206 3.199661 3.095751 3.636621 6.180792 7.415692 7.268592 5.984110 5.816180 7.565162 8.455915 8.358634 5.069272 5.640784 1.099071 4.849618 7.793320 7.530470 6.181737 5.138392 7.029531 8.639777 8.459023 9.466283 9.336045 8.322568 5.169034 5.602537 4.764279 6.554184 1.829070 0.000000 2.423038 3.481579 2.892636 4.369404 2.957536 3.787498 2.012338 4.779389 6.344394 6.034915 4.816601 4.517966 6.595758 7.145030 6.947900 4.302172 4.024917 1.102217 4.017670 6.888492 6.342213 4.847162 4.075105 6.294846 7.693101 7.053936 8.213549 7.955354 6.757373 4.670620 4.972984 3.061596 4.850675 1.842250 1.836480 0.000000 5.332085 2.432528 5.880126 2.875952 3.891483 6.661189 3.754209 3.063891 6.728749 4.847934 5.910419 4.429396 5.909598 7.150904 6.004491 6.257887 4.124098 5.718154 1.098043 7.676103 4.184832 6.451961 3.839958 5.671592 6.617223 7.605341 8.021663 6.453320 5.888316 6.053922 7.359611 4.434507 4.939839 6.709107 5.910339 5.034543 0.000000 4.945648 2.440128 5.860403 3.823640 3.729377 6.236222 3.183242 3.061660 7.692345 6.143407 6.596233 5.324997 7.091537 8.273730 7.319427 6.619771 4.843060 4.846026 1.099448 8.550843 5.690605 7.032471 4.617649 6.727958 7.939992 8.586535 9.237655 7.933338 7.135866 6.476120 7.663054 4.725525 5.739104 5.900341 4.774033 4.196173 1.828378 0.000000 3.546708 2.430196 4.375874 3.032783 2.116852 4.850613 2.936328 3.762616 6.011692 4.640221 4.976356 3.775634 5.394416 6.763498 5.965859 4.930136 3.702111 4.047787 1.101344 6.814193 4.321150 5.568461 2.908874 4.950472 6.284867 7.161496 7.702153 6.636620 5.979606 4.689200 5.996522 3.670902 4.746526 5.064583 4.226100 3.556296 1.839744 1.835992 0.000000 C11H20O6S2 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 0 292.24409999999983 AuxInfo=1/0/N:18,19,14,15,13,16,17,9,10,11,12,5,6,7,8,3,4,1,2/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13,14,15)(16,17)(18,19)/CRV:12.1,13.1,14.1,15.1/rA:39SSOOO1O1O1O1CCCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s1;s2;s2;;;s9;s10s11;s9s10;s9;s10s14;s3s11;s4s12;s1;s2;s9;s10;s11;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3332960 0.2723176 0.1724388 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= 13203 NPrTT= 64718 LenC2= 11736 LenP2D= 36184. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 1.21D-03 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 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= 39 MxSgA2= 39. 1 Closed 1 0 1 -1676.02507096723 -1676.33917164016 -0.314100672932 -1675.38404868171 0.955122958455 -1675.50159577436 -0.117547092655 -1676.87079272880 -1.369196954436 -1675.54202383275 1.328768896050 -1676.71513806736 -1.173114234608 -1676.69777635797 0.017361709389 -1677.05562253050 -0.357846172534 -1677.06409111656 -0.008468586062 -1677.06443147609 -0.000340359526 -1677.06453742259 -0.000105946498 -1677.06456277183 -0.000025349243 -1677.06456751914 -0.000004747310 -1677.06496622016 -0.000398701020 -1677.06496464265 0.000001577509 -1677.06496639524 -0.000001752587 -1677.06496679492 -0.000000399680 -1677.06496703420 -0.000000239288 -1677.06496703576 -0.000000001557 -1677.06496703788 -0.000000002115 -1677.06496703808 -0.000000000206 -1677.06496703818 -0.000000000094 -1677.06496703814 0.000000000037 -1677.06496704 24 1.670816092419e+03 -7.894744154526e+03 2.575238854004e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=469255795. IVT= 203536 IEndB= 203536 NGot= 939524096 MDV= 477802790 LenX= 477802790 LenY= 477741833 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 30381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 939523456 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=469063766. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 30381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.35D-14 1.00D-09 XBig12= 4.02D+02 5.90D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.35D-14 1.00D-09 XBig12= 4.75D+02 3.98D+00. 117 vectors produced by pass 2 Test12= 1.35D-14 1.00D-09 XBig12= 1.77D+00 1.46D-01. 117 vectors produced by pass 3 Test12= 1.35D-14 1.00D-09 XBig12= 9.86D-04 2.63D-03. 76 vectors produced by pass 4 Test12= 1.35D-14 1.00D-09 XBig12= 1.01D-07 3.05D-05. 9 vectors produced by pass 5 Test12= 1.35D-14 1.00D-09 XBig12= 7.13D-12 2.05D-07. 3 vectors produced by pass 6 Test12= 1.35D-14 1.00D-09 XBig12= 1.41D-15 4.47D-09. InvSVY: IOpt=1 It= 1 EMax= 4.62D-14 Solved reduced A of dimension 556 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 189.41 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 220.643 -0.493 197.185 4.194 -3.506 150.396 382.836 -9.585 434.168 10.348 -19.675 336.409 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3744.500S 2018-01-23T17:23:52.000+01:00 -88.32313 -88.31689 -18.81265 -18.80355 -18.79247 -18.79222 -18.79049 -18.78700 -9.96416 -9.96082 -9.95818 -9.95038 -9.91710 -9.91318 -9.90769 -9.90413 -9.89855 -9.89719 -9.89485 -7.91380 -7.90761 -5.93347 -5.93254 -5.93079 -5.92761 -5.92598 -5.92460 -1.00739 -1.00139 -0.92756 -0.91836 -0.90473 -0.90283 -0.80385 -0.74005 -0.73138 -0.70179 -0.68123 -0.64480 -0.63088 -0.61209 -0.58930 -0.56705 -0.53384 -0.50686 -0.49486 -0.47715 -0.47506 -0.46489 -0.46078 -0.45016 -0.44365 -0.44086 -0.43194 -0.42184 -0.41524 -0.41298 -0.40781 -0.40468 -0.38837 -0.38381 -0.36428 -0.35511 -0.34286 -0.33681 -0.33135 -0.31886 -0.31070 -0.29909 -0.29791 -0.28599 -0.27965 -0.27776 -0.27615 -0.27216 -0.27190 -0.27053 -0.26655 -0.26173 -0.26068 -0.25742 -0.24404 -0.23869 -0.13076 -0.12589 -0.07127 -0.06333 -0.02075 -0.01948 0.00130 0.00763 0.04538 0.06842 0.07767 0.08905 0.09089 0.09342 0.09767 0.10415 0.10507 0.11450 0.11726 0.12123 0.13419 0.14384 0.14716 0.14748 0.15583 0.15722 0.16469 0.16684 0.17303 0.17820 0.18273 0.18837 0.19715 0.20357 0.20648 0.20842 0.21695 0.22847 0.23528 0.23768 0.24398 0.25450 0.25820 0.26362 0.27333 0.27881 0.28841 0.30088 0.30492 0.31575 0.33314 0.34810 0.35838 0.36810 0.37272 0.38543 0.39697 0.42039 0.42202 0.43555 0.44045 0.44642 0.45152 0.45373 0.46184 0.47163 0.48763 0.48945 0.49731 0.50397 0.51698 0.53894 0.55039 0.55249 0.57376 0.58056 0.61070 0.62596 0.63032 0.63867 0.66049 0.66542 0.67540 0.68978 0.69591 0.70068 0.72369 0.73999 0.75803 0.76353 0.79401 0.79947 0.82543 0.84773 0.85043 0.86299 0.87950 0.88115 0.90401 0.92001 0.92666 0.95476 0.96110 0.99129 0.99773 1.01393 1.02029 1.03134 1.03738 1.05201 1.05623 1.07181 1.08253 1.09328 1.10886 1.12294 1.14398 1.16605 1.17459 1.19163 1.21693 1.22512 1.24253 1.24772 1.27656 1.29933 1.34842 1.38516 1.39555 1.41205 1.46145 1.47092 1.50004 1.55866 1.65815 1.70592 5.02050 5.02296 5.04521 5.05385 5.07741 5.10514 7.19735 7.22634 22.44305 22.51382 22.51963 22.53494 22.56032 22.61365 22.63117 22.65965 22.67532 22.67732 22.69760 41.37854 41.38381 41.39615 41.39998 41.47554 41.48909 191.41296 191.44189 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 S S O O O O O O 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 1.058502 1.083283 -0.412037 -0.398651 -0.566725 -0.503736 -0.580556 -0.497164 -0.196068 -0.146680 -0.096651 -0.068765 -0.523352 -0.482221 -0.472606 -0.388625 -0.453668 -0.760130 -0.761674 0.237944 0.253293 0.232338 0.275181 0.230141 0.229619 0.211920 0.231697 0.226856 0.215001 0.239517 0.239265 0.276576 0.235124 0.287875 0.274629 0.362005 0.286019 0.278885 0.343640 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 S S O O O O O O C C C C C C C C C C C 1.058502 1.083283 -0.412037 -0.398651 -0.566725 -0.503736 -0.580556 -0.497164 0.041876 0.106612 0.135687 0.206416 -0.063592 -0.038604 -0.030749 0.090158 0.058032 0.164379 0.146869 0.00000 -7.09792804e-01 5.41585607e-01 1.57543252e-01 2.20643455e+02 -4.93415526e-01 1.97184906e+02 4.19433785e+00 -3.50557661e+00 1.50395560e+02 -8.7678 -1.2437 0.0018 0.0019 0.0024 10.8079 37.6370 41.0305 62.9913 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 37.5427 40.7369 62.9273 65.0659 78.6969 88.9489 100.2982 122.5894 146.4916 151.4064 176.2288 186.0132 194.4396 209.1399 227.0167 231.8019 241.8580 256.3149 279.0113 283.8849 303.3722 312.6758 343.1609 346.3282 360.4989 396.7615 422.2880 441.2745 458.2631 487.8927 509.6668 543.2121 573.7041 591.0708 604.2403 738.0512 742.7600 799.3838 811.0215 825.2480 834.0781 854.5539 879.0827 888.0454 904.8074 906.7218 916.8105 925.2427 926.5982 950.9350 960.6380 978.7192 993.3924 1004.0276 1010.6949 1018.6785 1046.2718 1055.8923 1057.8983 1065.7484 1095.5167 1114.2644 1126.7210 1149.8508 1161.6510 1182.9999 1199.4745 1205.8731 1228.2881 1237.8139 1261.6170 1277.9734 1281.7296 1292.3186 1302.3456 1312.4221 1329.6530 1333.4874 1336.1850 1343.6004 1350.2086 1371.2876 1416.6489 1418.4484 1434.1495 1439.0404 1453.3718 1462.2396 1472.1661 1479.4823 1498.6926 2973.9455 2980.2696 2982.6564 2994.2282 2997.2389 2998.2454 3006.7531 3007.0543 3014.8216 3041.9025 3046.3073 3052.2322 3055.4427 3071.9126 3074.7425 3078.4176 3148.1033 3153.9629 3184.0347 3189.4280 4.5028 4.8362 7.4614 6.8432 4.1102 6.4453 8.0651 6.0287 4.4089 5.2995 4.5452 3.0845 3.5651 2.8372 1.2365 2.7420 1.4051 3.1728 2.5197 4.9424 3.3482 5.0597 8.7968 8.9698 5.8646 4.4488 4.0993 2.8531 2.5138 5.0118 3.4088 4.4366 3.6174 9.1407 9.3031 3.7067 3.5832 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