Gaussian 09 GINC-KIMIK2097 CBGUSER 000104651 EM64L-G09RevD.01 4-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 269.59639999999985 0 1 AuxInfo=1/0/N:18,19,16,17,10,11,12,13,7,8,9,14,15,1,6,4,5,2,3/E:(1,2)(3,4)(6,7)(10,11)(12,13)(16,17)(18,19)/CRV:12.3,13.3,16.1,17.1/rA:43ClOOO1O1NCCCCCCCC3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s6;s7;s8;s9;s1s10;s2s4s11;s3s5s12;s2;s3;s16;s17;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10793.inp" -scrdir="/scratch/" chk=000104651.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000104651 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 35 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 2 2 3 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 16 16 16 17 17 17 18 18 18 19 19 19 13 14 16 15 17 14 15 7 8 9 10 20 21 11 22 23 12 24 25 13 26 27 14 28 29 15 30 31 32 33 18 34 35 19 36 37 38 39 40 41 42 43 1.7788 1.3662 1.4313 1.3662 1.4313 1.2234 1.2233 1.4642 1.4641 1.4576 1.528 1.0986 1.0949 1.5258 1.0988 1.0961 1.5259 1.0988 1.0963 1.5237 1.0956 1.0979 1.5123 1.0968 1.094 1.5121 1.0967 1.0945 1.0942 1.0941 1.5139 1.0957 1.0957 1.5138 1.0957 1.0958 1.095 1.095 1.0935 1.095 1.095 1.0936 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 15 7 7 8 6 6 6 10 10 20 6 6 6 11 11 22 6 6 6 12 12 24 7 7 7 13 13 26 8 8 8 14 14 28 9 9 9 15 15 30 1 1 1 10 10 32 2 2 4 3 3 5 2 2 2 18 18 34 3 3 3 19 19 36 16 16 16 38 38 39 17 17 17 41 41 42 2 3 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 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 16 17 8 9 9 10 20 21 20 21 21 11 22 23 22 23 23 12 24 25 24 25 25 13 26 27 26 27 27 14 28 29 28 29 29 15 30 31 30 31 31 10 32 33 32 33 33 4 11 11 5 12 12 18 34 35 34 35 35 19 36 37 36 37 37 38 39 40 39 40 40 41 42 43 42 43 43 115.4992 115.5027 110.2671 110.6317 110.6348 110.3451 111.0668 112.0737 110.6582 106.7805 105.7537 110.339 111.1391 111.6891 110.8522 107.0197 105.6422 110.3409 111.3169 111.856 110.8585 106.8936 105.3963 110.9504 111.3847 109.377 108.6862 109.5026 106.8399 111.8553 109.5896 112.1078 107.8986 106.6057 108.6244 111.857 109.6538 111.6941 107.9395 106.8627 108.6934 110.4479 107.6649 107.5966 111.1461 111.227 108.6175 125.8949 108.8749 125.2302 125.8985 108.8736 125.2279 109.0071 109.4625 109.4665 109.7397 109.7496 109.401 109.0137 109.4675 109.4633 109.7426 109.7449 109.3945 110.6041 110.6053 110.9585 106.8644 108.8472 108.8472 110.6001 110.607 110.9592 106.8721 108.8403 108.8481 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 14 14 14 17 17 15 15 15 8 8 8 9 9 9 7 7 7 9 9 9 7 7 7 8 8 8 6 6 6 20 20 20 21 21 21 6 6 6 22 22 22 23 23 23 6 6 6 24 24 24 25 25 25 7 7 7 26 26 26 27 27 27 8 8 28 28 29 29 9 9 30 30 31 31 2 2 2 34 34 34 35 35 35 3 3 3 36 36 36 37 37 37 2 2 2 2 2 3 3 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 14 14 16 16 16 15 15 17 17 17 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 4 11 18 34 35 5 12 19 36 37 10 20 21 10 20 21 11 22 23 11 22 23 12 24 25 12 24 25 13 26 27 13 26 27 13 26 27 14 28 29 14 28 29 14 28 29 15 30 31 15 30 31 15 30 31 1 32 33 1 32 33 1 32 33 2 4 2 4 2 4 3 5 3 5 3 5 38 39 40 38 39 40 38 39 40 41 42 43 41 42 43 41 42 43 0.0009 -179.9515 -179.997 -59.9572 59.9487 0.0028 -179.9586 -179.9984 -59.948 59.951 157.2841 -79.6193 38.4261 -80.0022 43.0943 161.1397 -77.2831 46.1074 163.8105 160.005 -76.6045 41.0986 157.5027 -78.9727 38.6459 -79.998 43.5267 161.1452 -179.6121 59.1658 -58.7078 57.0535 -64.1686 177.9579 -57.5766 -178.7987 63.3277 178.8911 -61.4907 59.203 55.3341 174.9522 -64.3541 -59.3958 60.2224 -179.0839 178.8977 -61.3892 59.1652 55.1076 174.8208 -64.6249 -59.2637 60.4495 -178.9962 179.4398 -61.1242 60.037 -57.7636 61.6724 -177.1664 58.6096 178.0457 -60.7931 178.8762 -1.0766 58.2686 -121.6842 -58.2524 121.7947 178.8778 -1.0839 58.1627 -121.799 -58.5907 121.4475 -59.1003 59.0942 179.9973 -178.9689 -60.7743 60.1288 60.7791 178.9736 -60.1233 -59.0993 59.1034 -179.9907 -178.9797 -60.777 60.1289 60.7773 178.9801 -60.1141 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 223 258 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 43 43 43 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= 13861 NPrTT= 68366 LenC2= 11097 LenP2D= 33781. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 3.04D-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 223 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00038 0.00104 0.00232 0.00389 0.00417 0.00452 0.00523 0.00579 0.00585 0.00774 0.00872 0.00907 0.01233 0.01916 0.02205 0.02258 0.03726 0.03813 0.03833 0.04310 0.04398 0.04600 0.04646 0.04891 0.04929 0.04991 0.05404 0.05435 0.05520 0.05530 0.05567 0.05583 0.05612 0.05631 0.05663 0.05680 0.05732 0.05810 0.05816 0.06285 0.08125 0.09291 0.09344 0.09359 0.09415 0.09505 0.11154 0.11355 0.11986 0.12864 0.12907 0.13055 0.13142 0.13206 0.13621 0.13700 0.15506 0.15991 0.16000 0.16001 0.16012 0.16054 0.16084 0.16406 0.18921 0.19054 0.19967 0.21490 0.21920 0.21991 0.22179 0.22246 0.22294 0.22657 0.23332 0.23489 0.24894 0.25018 0.25227 0.25429 0.26189 0.27510 0.29444 0.29805 0.30017 0.30130 0.30961 0.31162 0.31232 0.31513 0.33852 0.33900 0.33914 0.33990 0.34052 0.34059 0.34142 0.34151 0.34163 0.34165 0.34174 0.34236 0.34242 0.34244 0.34251 0.34267 0.34272 0.34321 0.34337 0.34375 0.34406 0.34458 0.34514 0.35421 0.36905 0.37526 0.37832 0.40241 0.40786 0.50684 0.51715 0.93808 0.95386 RFO step: Lambda=-1.34980882D-08. 1 2 3 0.00549369 0.00003004 0.00000000 0.00001944 0.00000002 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 3.57941 2.63839 2.83121 2.63789 2.83023 2.36993 2.37014 2.80831 2.80615 2.80770 2.92794 2.11574 2.09088 2.91524 2.11155 2.08513 2.91380 2.10959 2.08492 2.88956 2.08875 2.08692 2.87197 2.09320 2.08590 2.87150 2.09273 2.08662 2.08114 2.08134 2.88144 2.08827 2.08830 2.88183 2.08820 2.08840 2.08504 2.08517 2.08877 2.08507 2.08506 2.08876 2.02551 2.02702 1.97637 1.96896 1.97007 1.95342 1.94651 1.89026 1.91702 1.89657 1.85665 1.95186 1.95532 1.90140 1.91579 1.88312 1.85219 1.94863 1.95271 1.90361 1.91531 1.88696 1.85297 1.94030 1.92249 1.89982 1.90663 1.92469 1.86858 1.95348 1.89119 1.96630 1.89153 1.90124 1.85617 1.95509 1.89710 1.96142 1.89248 1.90034 1.85349 1.92872 1.83350 1.83280 1.96715 1.96848 1.92366 2.14676 1.93623 2.20003 2.14728 1.93364 2.20211 1.86391 1.88769 1.89011 1.96637 1.96688 1.88604 1.86272 1.88869 1.89035 1.96617 1.96669 1.88644 1.93625 1.93756 1.91578 1.89147 1.89081 1.89071 1.93592 1.93641 1.91633 1.89136 1.89134 1.89126 0.02785 -3.09547 3.09583 -1.06669 0.97321 0.02389 -3.10014 3.11764 -1.04524 0.99580 2.63593 -1.49172 0.54557 -1.38249 0.77304 2.81033 -1.36450 0.79485 2.83870 2.65449 -1.46934 0.57451 2.62832 -1.50051 0.54413 -1.38689 0.76746 2.81210 3.08949 0.97351 -1.07026 0.91744 -1.19854 3.04087 -1.10703 3.06017 1.01640 -3.00124 -0.91648 1.13227 1.10051 -3.09791 -1.04916 -0.91049 1.17428 -3.06016 -3.03613 -0.94532 1.10101 1.07166 -3.12071 -1.07438 -0.94212 1.14869 -3.08816 3.13246 -1.10519 1.08696 -1.02548 1.02005 -3.07098 1.02360 3.06913 -1.02190 -2.74153 0.41901 1.45709 -1.66555 -0.55550 2.60504 -2.82899 0.33084 1.36068 -1.76267 -0.64877 2.51107 -1.05439 1.04988 3.13969 -3.12444 -1.02017 1.06964 1.01891 3.12318 -1.07019 -1.05214 1.05100 3.14113 -3.12255 -1.01940 1.07073 1.02058 3.12373 -1.06933 -0.00001 0.00001 0.00001 0.00002 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00000 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 0.00001 0.00000 -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 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00001 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0.00177 0.00199 0.00187 0.00162 0.00184 0.00189 0.00164 0.00186 0.00045 0.00052 0.00048 0.00047 0.00053 0.00049 0.00047 0.00054 0.00049 -0.00024 -0.00019 -0.00031 -0.00029 -0.00025 -0.00036 -0.00029 -0.00024 -0.00035 0.00182 0.00183 0.00221 0.00221 0.00197 0.00197 -0.00081 -0.00082 -0.00089 -0.00090 -0.00080 -0.00081 0.00039 0.00048 0.00045 0.00014 0.00023 0.00020 0.00023 0.00032 0.00029 -0.00004 0.00000 -0.00003 -0.00004 0.00000 -0.00004 0.00004 0.00008 0.00004 -0.00007 0.00002 0.00001 0.00003 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00002 0.00000 -0.00002 0.00001 0.00000 0.00002 0.00000 0.00000 -0.00005 0.00002 -0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00002 -0.00004 -0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00002 0.00001 0.00002 -0.00002 0.00005 -0.00004 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00003 -0.00002 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0.00257 0.00247 0.00254 0.00048 0.00052 0.00055 0.00060 0.00056 0.00061 0.00013 0.00013 0.00011 0.00014 0.00014 0.00012 0.00011 0.00011 0.00010 0.00009 0.00009 0.00012 0.00008 0.00008 0.00010 0.00009 0.00009 0.00012 -0.00018 0.00002 -0.00003 0.00006 -0.00010 0.00006 0.00005 -0.00002 -0.00016 -0.00002 -0.00001 0.00001 -0.00001 0.00014 0.00007 0.00000 -0.00001 0.00001 0.00000 0.00004 0.00001 0.00000 -0.00006 0.00003 -0.00005 -0.00007 0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00004 0.00001 0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00003 0.00000 0.00018 -0.00001 0.00003 0.00000 0.00000 0.00001 -0.00005 0.00004 0.00000 0.00016 0.00005 0.00000 -0.00010 -0.00023 0.00011 0.00008 -0.00003 -0.00003 -0.00002 -0.00001 0.00001 -0.00005 -0.00003 0.00006 0.00002 0.00001 0.00000 -0.00014 -0.00030 0.00020 -0.00003 0.00006 0.00022 -0.00001 0.00000 0.00009 0.00002 -0.00002 -0.00009 0.00006 0.00006 0.00006 -0.00008 -0.00006 -0.00003 -0.00007 0.00010 -0.00003 -0.00006 -0.00001 0.00006 -0.00001 0.00014 -0.00011 0.00013 -0.00006 -0.00009 0.00001 0.00001 0.00005 -0.00001 0.00002 -0.00008 0.00003 -0.00002 -0.00002 0.00006 -0.00004 -0.00001 -0.00001 0.00000 -0.00002 0.00003 0.00000 0.00000 -0.00005 0.00002 0.00472 0.00495 0.00486 0.00006 0.00009 -0.00044 -0.00044 -0.00050 -0.00039 -0.00045 -0.00045 -0.00019 -0.00026 -0.00025 0.00114 0.00117 0.00133 0.00096 0.00099 0.00115 0.00006 0.00006 0.00004 0.00033 0.00034 0.00032 -0.00035 -0.00032 -0.00034 -0.00031 -0.00029 -0.00030 -0.00031 -0.00028 -0.00030 0.00213 0.00181 0.00201 0.00202 0.00170 0.00190 0.00207 0.00176 0.00195 0.00061 0.00064 0.00058 0.00062 0.00064 0.00058 0.00062 0.00064 0.00058 -0.00006 0.00002 -0.00014 -0.00011 -0.00003 -0.00019 -0.00010 -0.00002 -0.00017 0.00424 0.00431 0.00471 0.00479 0.00444 0.00452 -0.00033 -0.00029 -0.00034 -0.00030 -0.00024 -0.00020 0.00052 0.00060 0.00057 0.00028 0.00037 0.00033 0.00035 0.00043 0.00039 0.00006 0.00010 0.00008 0.00004 0.00007 0.00006 0.00013 0.00017 0.00016 3.57923 2.63842 2.83118 2.63794 2.83013 2.36999 2.37019 2.80829 2.80599 2.80768 2.92794 2.11575 2.09087 2.91537 2.11161 2.08513 2.91379 2.10960 2.08492 2.88960 2.08876 2.08692 2.87192 2.09323 2.08585 2.87143 2.09275 2.08663 2.08114 2.08134 2.88142 2.08826 2.08834 2.88184 2.08823 2.08842 2.08504 2.08516 2.08878 2.08507 2.08506 2.08877 2.02548 2.02702 1.97656 1.96895 1.97010 1.95342 1.94651 1.89027 1.91697 1.89661 1.85665 1.95202 1.95537 1.90140 1.91570 1.88289 1.85230 1.94871 1.95267 1.90358 1.91529 1.88695 1.85298 1.94025 1.92247 1.89987 1.90665 1.92469 1.86858 1.95334 1.89090 1.96650 1.89149 1.90130 1.85639 1.95508 1.89710 1.96151 1.89251 1.90032 1.85340 1.92879 1.83357 1.83286 1.96707 1.96842 1.92363 2.14669 1.93633 2.20000 2.14723 1.93363 2.20218 1.86391 1.88782 1.88999 1.96650 1.96682 1.88595 1.86273 1.88871 1.89040 1.96617 1.96670 1.88636 1.93628 1.93754 1.91575 1.89153 1.89077 1.89071 1.93591 1.93642 1.91631 1.89139 1.89133 1.89126 0.02780 -3.09545 3.10055 -1.06174 0.97807 0.02395 -3.10005 3.11720 -1.04568 0.99531 2.63555 -1.49218 0.54512 -1.38268 0.77278 2.81008 -1.36335 0.79602 2.84003 2.65546 -1.46835 0.57566 2.62838 -1.50045 0.54417 -1.38655 0.76780 2.81242 3.08914 0.97319 -1.07060 0.91713 -1.19882 3.04057 -1.10734 3.05989 1.01610 -2.99912 -0.91467 1.13428 1.10253 -3.09620 -1.04725 -0.90842 1.17603 -3.05820 -3.03552 -0.94469 1.10159 1.07228 -3.12007 -1.07380 -0.94150 1.14933 -3.08757 3.13240 -1.10518 1.08683 -1.02559 1.02001 -3.07117 1.02350 3.06911 -1.02207 -2.73729 0.42333 1.46180 -1.66077 -0.55107 2.60956 -2.82932 0.33055 1.36035 -1.76297 -0.64901 2.51087 -1.05387 1.05048 3.14025 -3.12416 -1.01981 1.06997 1.01926 3.12361 -1.06980 -1.05208 1.05110 3.14122 -3.12251 -1.01933 1.07079 1.02072 3.12390 -1.06917 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000005 0.036863 0.005495 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -1.262419e-07 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 2 2 3 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 16 16 16 17 17 17 18 18 18 19 19 19 13 14 16 15 17 14 15 7 8 9 10 20 21 11 22 23 12 24 25 13 26 27 14 28 29 15 30 31 32 33 18 34 35 19 36 37 38 39 40 41 42 43 1.8941 1.3962 1.4982 1.3959 1.4977 1.2541 1.2542 1.4861 1.4849 1.4858 1.5494 1.1196 1.1064 1.5427 1.1174 1.1034 1.5419 1.1163 1.1033 1.5291 1.1053 1.1044 1.5198 1.1077 1.1038 1.5195 1.1074 1.1042 1.1013 1.1014 1.5248 1.1051 1.1051 1.525 1.105 1.1051 1.1034 1.1034 1.1053 1.1034 1.1034 1.1053 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 15 7 7 8 6 6 6 10 10 20 6 6 6 11 11 22 6 6 6 12 12 24 7 7 7 13 13 26 8 8 8 14 14 28 9 9 9 15 15 30 1 1 1 10 10 32 2 2 4 3 3 5 2 2 2 18 18 34 3 3 3 19 19 36 16 16 16 38 38 39 17 17 17 41 41 42 2 3 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 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 16 17 8 9 9 10 20 21 20 21 21 11 22 23 22 23 23 12 24 25 24 25 25 13 26 27 26 27 27 14 28 29 28 29 29 15 30 31 30 31 31 10 32 33 32 33 33 4 11 11 5 12 12 18 34 35 34 35 35 19 36 37 36 37 37 38 39 40 39 40 40 41 42 43 42 43 43 116.0534 116.1395 113.2379 112.8131 112.8769 111.9226 111.5267 108.304 109.8372 108.6655 106.3783 111.8335 112.0314 108.9422 109.767 107.8949 106.1229 111.6485 111.8818 109.0689 109.7393 108.1148 106.1672 111.171 110.1507 108.8514 109.242 110.2766 107.062 111.9264 108.3573 112.6609 108.3766 108.9329 106.3507 112.0187 108.6958 112.3813 108.4313 108.8816 106.1969 110.5077 105.0519 105.0117 112.7095 112.7857 110.2177 123.0001 110.938 126.0526 123.0303 110.7893 126.1718 106.7942 108.1566 108.2951 112.6647 112.6941 108.0621 106.726 108.2142 108.3091 112.6533 112.6828 108.0848 110.9389 111.0139 109.7659 108.3733 108.3353 108.3299 110.9203 110.9484 109.7976 108.3668 108.3655 108.3615 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 16 16 14 14 14 17 17 15 15 15 8 8 8 9 9 9 7 7 7 9 9 9 7 7 7 8 8 8 6 6 6 20 20 20 21 21 21 6 6 6 22 22 22 23 23 23 6 6 6 24 24 24 25 25 25 7 7 7 26 26 26 27 27 27 8 8 28 28 29 29 9 9 30 30 31 31 2 2 2 34 34 34 35 35 35 3 3 3 36 36 36 37 37 2 2 2 2 2 3 3 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 14 14 16 16 16 15 15 17 17 17 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 4 11 18 34 35 5 12 19 36 37 10 20 21 10 20 21 11 22 23 11 22 23 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178.9764 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 269.59639999999985 AuxInfo=1/0/N:18,19,16,17,10,11,12,13,7,8,9,14,15,1,6,4,5,2,3/E:(1,2)(3,4)(6,7)(10,11)(12,13)(16,17)(18,19)/CRV:12.3,13.3,16.1,17.1/rA:43ClOOO1O1NCCCCCCCC3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s6;s7;s8;s9;s1s10;s2s4s11;s3s5s12;s2;s3;s16;s17;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.476259 0.000000 8.453503 8.246325 0.000000 8.816383 2.307174 7.220416 0.000000 7.494877 8.471051 2.307122 7.181333 0.000000 5.171393 4.797584 4.792224 4.266165 4.259531 0.000000 4.100509 5.239489 6.013873 4.916223 5.095595 1.464222 0.000000 6.399366 3.701236 5.274463 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-133.6247 -129.7339 8.3205 -3.3937 -11.4174 20.2819 -12.0864 -8.1956 8.3205 -3.3937 -11.4174 -38.8202 253.0625 18.6955 -7.4417 125.9952 -34.1958 -1.7301 34.9517 38.7031 17.4934 -7377.1692 -6417.3381 -597.8634 40.6265 -145.1190 93.2842 -310.1823 1.4757 -99.2619 -2108.2024 -1626.6242 -1069.8143 -69.8486 48.1105 16.2794 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 269.59639999999985 AuxInfo=1/0/N:18,19,16,17,10,11,12,13,7,8,9,14,15,1,6,4,5,2,3/E:(1,2)(3,4)(6,7)(10,11)(12,13)(16,17)(18,19)/CRV:12.3,13.3,16.1,17.1/rA:43ClOOO1O1NCCCCCCCC3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s6;s7;s8;s9;s1s10;s2s4s11;s3s5s12;s2;s3;s16;s17;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.691594 0.000000 8.652653 8.393927 0.000000 9.221145 2.330107 6.845786 0.000000 7.276638 8.803392 2.330296 7.446018 0.000000 5.333535 4.896389 4.896645 4.341662 4.345357 0.000000 4.235103 5.361876 6.134014 5.266467 5.142259 1.486093 0.000000 6.583333 3.730786 5.375244 2.907952 5.229174 1.484949 2.480908 0.000000 5.813718 6.137366 3.744399 5.128677 2.895567 1.485770 2.475515 2.475477 0.000000 2.820501 6.384208 6.449033 6.533763 5.330402 2.515641 1.549402 3.792671 3.190241 0.000000 6.818230 2.403247 6.389876 2.475072 6.521345 2.507760 3.179683 1.542676 3.786708 4.237342 0.000000 6.720586 6.476505 2.400676 5.270397 2.476232 2.505060 3.777826 3.183615 1.541918 4.230737 4.244845 0.000000 1.894142 7.246543 7.849575 7.640726 6.481785 3.862230 2.539688 4.981386 4.509504 1.529087 5.337222 5.682118 0.000000 8.296915 1.396178 7.106619 1.254111 7.520357 3.850318 4.575645 2.537826 4.937785 5.735712 1.519784 5.233704 6.770495 0.000000 7.454171 7.933234 1.395909 6.535333 1.254224 3.851590 4.940132 4.564354 2.538365 5.243964 5.733665 1.519530 6.581474 6.646427 0.000000 10.179378 1.498211 9.351063 2.753209 9.946738 6.254441 6.785941 4.967186 7.392506 7.867174 3.793336 7.632000 8.714354 2.455890 9.026404 0.000000 9.614538 9.868366 1.497692 8.235436 2.755156 6.256613 7.395242 6.789088 4.978649 7.620842 7.867707 3.791687 8.937507 8.564006 2.456367 10.790076 0.000000 10.617797 2.426880 10.655461 4.242179 11.207631 7.304465 7.646424 6.147897 8.564213 8.578133 4.812852 8.851853 9.272052 3.724910 10.297868 1.524791 12.118577 0.000000 10.851122 10.372728 2.425561 8.677247 4.244127 7.302359 8.558669 7.662164 6.162169 8.812235 8.581575 4.809058 10.198788 9.106848 3.724667 11.158218 1.525001 12.485258 0.000000 4.522748 6.036677 6.375582 5.733354 5.070987 2.164028 1.119601 2.980994 2.652179 2.198066 3.951085 4.155505 2.734021 5.191750 5.091078 7.383758 7.519657 8.298765 8.782227 0.000000 4.543459 4.634780 6.993734 4.924584 6.179058 2.113171 1.106444 2.523605 3.392113 2.173057 2.758866 4.600450 2.797402 4.070590 5.880002 6.061945 8.319994 6.797106 9.407290 1.782230 0.000000 6.893891 3.928820 6.051955 3.050608 5.662736 2.167589 2.675542 1.117383 2.969570 4.186409 2.189596 3.947304 5.132313 2.817868 5.165633 5.045577 7.382938 6.235306 8.321874 2.798656 2.573732 0.000000 7.431993 4.056704 4.667666 2.623203 4.886000 2.118098 3.402460 1.103405 2.534644 4.615348 2.154861 2.778890 5.908462 2.696841 4.067858 5.095369 6.078716 6.420892 6.832582 3.813193 3.602624 1.775052 0.000000 6.556807 6.363268 3.964334 5.081024 2.983468 2.165655 2.981757 2.655357 1.116347 3.968117 4.162619 2.187797 5.105562 5.091944 2.804425 7.505478 5.068951 8.765079 6.278450 2.785177 3.800856 2.770831 2.570503 0.000000 5.098768 7.000775 4.068762 6.172357 2.654663 2.120344 2.527386 3.395922 1.103293 2.785336 4.611874 2.156998 3.971481 5.882415 2.715122 8.321758 5.113623 9.417160 6.432733 2.550833 3.606619 3.797055 3.612920 1.774648 0.000000 2.975535 7.155195 5.787502 7.031586 4.495583 2.746557 2.191419 4.198735 2.886407 1.105320 4.872391 3.783895 2.161905 6.364750 4.549009 8.620154 6.838269 9.427439 8.088090 2.593749 3.092211 4.658256 4.826045 3.724230 2.176318 0.000000 2.990104 6.028182 6.589208 6.416213 5.810336 2.768912 2.173934 3.919061 3.651689 1.104351 4.002238 4.387731 2.174421 5.511176 5.531298 7.524189 7.832429 8.132872 8.895714 3.101319 2.479272 4.517005 4.714757 4.572665 3.423990 1.776970 0.000000 6.727212 2.846293 6.049725 3.021844 6.409279 2.685796 3.522250 2.164054 3.875277 4.244093 1.107675 4.003826 5.480206 2.144324 5.515674 4.194621 7.545795 5.109889 8.165835 4.460759 3.271871 3.093565 2.516065 4.480506 4.651653 4.777549 3.773262 0.000000 6.278514 2.475167 7.249137 3.283502 7.134899 2.845479 2.976052 2.215933 4.288591 3.932177 1.103810 4.979985 4.786066 2.148660 6.466693 3.954566 8.713803 4.695180 9.510953 3.770820 2.221788 2.564915 3.097470 4.698911 4.933789 4.767690 3.669409 1.770237 0.000000 6.284403 6.511615 2.797985 5.623130 3.057164 2.699863 3.868226 3.556781 2.167623 3.979103 4.292308 1.107424 5.478639 5.402658 2.144629 7.732569 4.160521 8.834089 5.056098 4.470875 4.649241 4.484784 3.318583 3.095026 2.513162 3.513731 3.896674 3.796657 4.946170 0.000000 7.574136 5.924512 2.499927 4.483455 3.267226 2.824084 4.268503 2.964559 2.212086 4.951275 3.914033 1.104192 6.423703 4.630385 2.148060 6.942391 3.970559 8.235223 4.719263 4.690786 4.905167 3.760351 2.228666 2.568537 3.097602 4.681275 5.008033 3.679932 4.824637 1.768560 0.000000 2.425707 7.851290 7.993887 8.045693 6.370593 4.207260 2.849720 5.311776 4.610975 2.202536 5.902160 5.918780 1.101290 7.282564 6.652237 9.283175 8.981164 9.918152 10.329100 2.588912 3.237239 5.284414 6.200843 5.011136 3.963875 2.527252 3.108998 6.174642 5.407507 5.885626 6.706246 0.000000 2.425193 6.832673 8.615751 7.518214 7.383603 4.233559 2.842532 5.102301 5.144400 2.203556 5.206817 6.341735 1.101395 6.549308 7.382808 8.268743 9.785315 8.684371 10.998053 3.108524 2.652189 5.168930 6.127017 5.691436 4.785568 3.101006 2.544503 5.434755 4.461583 6.138968 6.956705 1.806731 0.000000 10.540960 2.120765 9.552927 2.719281 10.043438 6.443856 6.935009 5.057690 7.504040 8.160225 4.134137 7.854481 8.952831 2.726605 9.188012 1.105066 10.953277 2.201077 11.366287 7.379539 6.215430 4.906868 5.160456 7.455259 8.452458 8.906678 7.958557 4.751727 4.304676 8.100599 7.150941 9.406241 8.508985 0.000000 10.684318 2.122566 9.017419 2.668191 9.863672 6.485332 7.224089 5.191634 7.498904 8.279305 4.085280 7.518424 9.267697 2.690085 8.855887 1.105079 10.426176 2.201450 10.653141 7.863923 6.624899 5.412790 5.101039 7.628539 8.483901 8.934260 7.891936 4.290818 4.488041 7.605003 6.720151 9.857317 8.919728 1.788748 0.000000 9.925079 10.136660 2.121032 8.373060 2.707018 6.451552 7.530634 6.919952 5.078347 7.885094 8.137046 4.127652 9.130374 8.784168 2.719270 11.027027 1.105030 12.409029 2.201096 7.497502 8.468197 7.360306 6.201417 4.933768 5.206746 7.111116 8.231582 7.959050 8.975301 4.723318 4.296039 9.050227 9.982158 11.081519 10.705579 0.000000 9.223802 10.413658 2.122337 8.941054 2.686695 6.487506 7.489343 7.230135 5.190931 7.499818 8.298714 4.091724 8.743547 9.144470 2.700360 11.431724 1.105135 12.705064 2.201539 7.614646 8.475564 7.853855 6.648174 5.409445 5.100373 6.612050 7.715877 7.925732 9.059133 4.278270 4.516775 8.776146 9.661119 11.642005 11.118411 1.789022 0.000000 10.408645 2.681681 10.615487 4.650302 11.250477 7.358255 7.721225 6.337603 8.647401 8.487541 4.882599 8.831027 9.214391 3.991304 10.299180 2.178270 12.090285 1.103356 12.412552 8.490290 6.898557 6.598699 6.619490 8.981038 9.461770 9.323559 7.913027 4.949209 4.749562 8.677856 8.246855 9.958244 8.637711 3.114765 2.549672 12.474565 12.624543 0.000000 10.260798 2.680670 11.074580 4.680604 11.408748 7.321789 7.451220 6.228576 8.652044 8.371076 4.923732 9.119224 8.897057 4.016529 10.586555 2.179266 12.548295 1.103426 13.030512 8.043460 6.505961 6.190615 6.665846 8.834565 9.433654 9.296896 7.979127 5.353980 4.576523 9.115639 8.602060 9.511389 8.212145 2.550843 3.115757 12.799267 13.088550 1.789539 0.000000 11.719726 3.399852 11.436352 4.885013 12.087503 8.294230 8.683031 7.071621 9.502306 9.657469 5.801180 9.740204 10.356016 4.587136 11.151731 2.164871 12.875346 1.105328 13.164131 9.296985 7.844462 7.111036 7.253967 9.644423 10.393394 10.493165 9.226094 6.101895 5.752494 9.761005 9.054964 10.978627 9.762843 2.550595 2.551236 13.146430 13.515390 1.790654 1.790650 0.000000 10.706791 10.260758 2.678892 8.729454 4.659921 7.349995 8.619987 7.751377 6.342691 8.753554 8.512100 4.881857 10.173257 9.068953 3.995494 11.063263 2.178233 12.318044 1.103373 8.973267 9.435095 8.527067 6.958827 6.635858 6.607871 8.046310 8.706048 7.964964 9.427312 4.891329 4.792650 10.411631 10.952737 11.375928 10.522516 3.114630 2.550038 12.150070 12.896976 13.008285 0.000000 11.317162 9.980555 2.678763 8.147697 4.671996 7.319094 8.656608 7.463759 6.251579 9.086537 8.355552 4.912871 10.508221 8.706536 4.008948 10.645603 2.178583 12.013537 1.103368 8.874670 9.429253 8.075530 6.534254 6.254728 6.690898 8.461848 9.167037 7.999197 9.347740 5.285959 4.586220 10.644212 11.237625 10.802604 10.086396 2.549551 3.115230 11.995276 12.604319 12.625567 1.789434 0.000000 11.636694 11.464095 3.398976 9.730700 4.888511 8.294154 9.501140 8.693968 7.085820 9.710878 9.658785 5.798549 11.051416 10.187100 4.587899 12.236905 2.165457 13.575768 1.105325 9.663541 10.387524 9.311861 7.871965 7.148769 7.269819 8.926960 9.836309 9.258491 10.578051 6.055592 5.773217 11.126294 11.894585 12.420939 11.723372 2.551474 2.551451 13.511718 14.121984 14.242845 1.791006 1.790957 0.000000 0.2013136 0.1424930 0.0871420 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= 225 225 225 225 225 MxSgAt= 43 MxSgA2= 43. 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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= 13861 NPrTT= 68366 LenC2= 11012 LenP2D= 33312. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 3.33D-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= 224 224 224 224 224 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1323.82180243503 -1323.79402259164 0.027779843395 -1324.11716678022 -0.323144188583 -1323.93205515952 0.185111620703 -1324.24555557258 -0.313500413062 -1324.28145068496 -0.035895112380 -1324.28179213284 -0.000341447877 -1324.28186932868 -0.000077195839 -1324.28188190207 -0.000012573397 -1324.28192505797 -0.000043155897 -1324.28192190774 0.000003150234 -1324.28192552776 -0.000003620020 -1324.28192557442 -0.000000046659 -1324.28192560104 -0.000000026626 -1324.28192560142 -0.000000000372 -1324.28192560146 -0.000000000040 -1324.28192560146 -0.000000000003 -1324.28192560 17 1.320215343387e+03 -6.185866489576e+03 2.004538501009e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=469255887. IVT= 203628 IEndB= 203628 NGot= 2818572288 MDV= 2356850890 LenX= 2356850890 LenY= 2356789933 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. -6.63473598e-01 9.41959090e-01 -3.07271261e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 17 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.014263753 -0.030785225 -0.024668402 -0.000043856 -0.012104768 -0.014391470 -0.010552494 0.006505353 -0.014106046 -0.001077724 0.029082306 0.033624593 0.026395423 -0.014692557 0.032924073 -0.005769245 -0.000615963 -0.003381546 0.001737818 -0.010549450 -0.009325818 -0.008188475 0.006383497 -0.005801525 0.013458447 0.004021149 -0.004641182 -0.001779027 -0.005964075 0.000494485 -0.001588027 0.006702346 0.004597588 0.005476154 -0.001342635 0.004925396 -0.010294856 0.022372399 0.019174575 0.019808081 -0.030976149 -0.022578667 -0.037722702 -0.000335431 -0.021850029 -0.025562363 0.018582618 0.003085035 0.029065836 0.012224693 0.002632283 0.001566783 -0.006294179 -0.006392545 -0.006258648 0.001962797 -0.006222710 0.003714025 -0.003345845 0.012611557 -0.007385516 0.004971299 -0.000951703 -0.004155781 -0.000668435 0.010809796 0.005632414 0.002818186 -0.000513023 0.001627258 0.004259930 0.010664304 -0.000868401 -0.006280368 -0.000933446 0.006300286 0.000901788 0.000107311 -0.001581443 0.002170970 -0.003774237 0.000752279 -0.003207220 -0.005756311 -0.001426365 -0.007071763 -0.004164222 -0.003257359 0.000982973 -0.005608236 -0.004969130 0.004900770 -0.004002599 0.001539130 -0.001404836 0.005242438 -0.005735819 -0.000337918 -0.000064899 0.000563888 0.001483612 0.008018294 0.003440182 0.006107875 0.004132437 0.001171207 -0.001365683 0.007943414 0.003563098 -0.006120971 0.003957939 0.001208535 0.002824926 -0.005797684 -0.003859725 -0.005246745 0.000899375 -0.004360997 0.004402881 0.002013197 0.001640812 -0.002414774 -0.005889780 -0.002520578 0.006034395 0.001051775 0.006033119 0.001428227 0.001906217 0.037722702 0.010999054 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1324.30364765208 -1324.30366694411 -0.000019292025 -1324.30366697363 -0.000000029519 -1324.30366697423 -0.000000000598 -1324.30366702862 -0.000000054394 -1324.30366702921 -0.000000000588 -1324.30366702928 -0.000000000074 -1324.30366702929 -0.000000000004 -1324.30366703 8 1.318829414669e+03 -6.127034267129e+03 1.976185147002e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=469255887. IVT= 203628 IEndB= 203628 NGot= 2818572288 MDV= 2356850890 LenX= 2356850890 LenY= 2356789933 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.680167 -18.807442 -18.803753 -18.762982 -18.759829 -13.998786 -10.031280 -10.028011 -9.959640 -9.956525 -9.955267 -9.933209 -9.929472 -9.927288 -9.916293 -9.912992 -9.906857 -9.899462 -9.896398 -9.158871 -6.984589 -6.971021 -6.970865 -1.008505 -1.005176 -0.931160 -0.927899 -0.847864 -0.767987 -0.728131 -0.720658 -0.703042 -0.698058 -0.676747 -0.615032 -0.612620 -0.578287 -0.563579 -0.548049 -0.523707 -0.505630 -0.502411 -0.462123 -0.455637 -0.443014 -0.440801 -0.437302 -0.426812 -0.421799 -0.409536 -0.406183 -0.398235 -0.393543 -0.388442 -0.370238 -0.365033 -0.363238 -0.356496 -0.355651 -0.353010 -0.347354 -0.342085 -0.339452 -0.328733 -0.319539 -0.318453 -0.315423 -0.311024 -0.303462 -0.301541 -0.297437 -0.296147 -0.259479 -0.255919 -0.247330 -0.246132 -0.230207 -0.227058 -0.172603 -0.048638 -0.045170 -0.025463 0.050111 0.053247 0.066673 0.076737 0.080533 0.088063 0.089500 0.094520 0.101746 0.104182 0.109023 0.117946 0.120469 0.129862 0.138538 0.143785 0.152486 0.155570 0.157122 0.160018 0.160522 0.164800 0.166483 0.169981 0.173258 0.176644 0.180944 0.182922 0.185064 0.187243 0.193730 0.198495 0.199153 0.203950 0.214497 0.218183 0.225325 0.232518 0.236164 0.251105 0.252996 0.257306 0.265784 0.266787 0.269279 0.270737 0.278555 0.279335 0.283330 0.296552 0.298896 0.300370 0.304971 0.309909 0.325248 0.337653 0.346592 0.356770 0.367862 0.379224 0.386351 0.393593 0.396668 0.410404 0.412316 0.426146 0.436372 0.441281 0.448266 0.453769 0.457732 0.467656 0.474957 0.497632 0.498038 0.511020 0.521678 0.534547 0.540045 0.569101 0.599477 0.650150 0.658874 0.678773 0.698031 0.712559 0.717672 0.744224 0.761951 0.769889 0.793156 0.800453 0.820680 0.826881 0.830362 0.847342 0.848717 0.857281 0.867007 0.870871 0.885926 0.903308 0.922596 0.929087 0.939898 0.942654 0.943225 0.968623 0.987409 1.000050 1.019305 1.033226 1.035622 1.049084 1.059874 1.062247 1.066377 1.070642 1.075636 1.079434 1.087267 1.089394 1.100235 1.126498 1.136992 1.165631 1.170479 1.204708 1.215735 1.252575 1.259679 1.271861 1.277236 1.369066 1.458473 1.470635 1.565508 1.645390 1.648356 1.727894 1.735844 5.911205 5.913710 5.931754 8.687331 22.389049 22.403552 22.477868 22.487666 22.491327 22.547403 22.581607 22.591131 22.612570 22.615552 22.638690 22.658649 22.667465 31.552456 41.500995 41.505435 41.542034 41.545066 217.564291 137.017127 29.115707 29.115686 29.117157 29.117167 22.049304 15.957369 15.957419 15.959790 15.959800 15.958411 15.958481 15.958290 15.958269 15.955134 15.955116 15.957045 15.956596 15.956599 21.398296 20.479763 20.497382 20.497605 2.485750 2.485669 2.813163 2.812717 1.713035 2.202205 1.500844 1.602831 1.745890 1.513575 1.726234 1.745604 1.606410 1.641187 1.534014 1.467149 1.440990 1.692681 1.642380 1.242316 1.215718 1.205745 1.217120 1.075203 1.185812 1.152830 1.875990 1.728299 1.481683 1.534609 1.472086 1.374837 1.423440 1.408592 1.262471 1.515218 1.215661 1.494968 1.413326 1.325719 1.237563 1.318064 1.314826 1.465349 1.454410 1.944420 1.759398 1.703846 1.464655 2.250565 2.250660 2.331061 2.299099 2.422072 2.419858 1.731380 2.263417 2.260801 2.434431 2.166343 2.146076 1.250460 1.092679 1.158586 1.143618 1.192762 1.255081 1.121211 1.126690 1.154102 1.406858 1.674562 1.512764 1.316362 1.361370 1.339079 1.347732 1.137202 1.108571 1.211340 1.157157 1.248642 1.363230 1.354985 1.444575 1.388937 1.271756 1.253563 1.171394 1.627412 1.694352 1.587164 1.559012 1.509345 1.462874 1.548486 1.516905 1.583882 1.177150 1.213906 1.194256 1.679591 1.486289 1.456803 1.524401 1.480008 1.446946 1.196354 1.802937 1.301948 1.677382 1.683813 1.809914 1.508310 1.633215 1.889923 1.925434 2.303711 1.939117 2.273909 2.355218 1.978089 2.045400 2.083743 2.501761 2.135218 2.077810 1.877124 2.477847 1.887369 2.078072 2.275914 2.766263 2.539865 2.390130 2.223471 2.261997 2.178922 1.922549 2.531828 2.855768 2.471747 2.467619 2.672579 2.722870 3.205076 2.848161 2.429822 2.450738 2.530208 2.558352 2.775559 2.771891 2.732056 2.882373 2.733083 2.928446 2.981751 2.833709 2.694275 2.877143 2.923466 2.961333 2.921971 3.045947 3.044483 2.997276 2.829324 2.951088 2.957353 2.982177 2.769600 2.629854 2.536172 2.498737 2.550718 2.615861 2.589084 2.628076 2.628730 2.701323 2.608294 2.703935 2.758796 2.756012 2.822553 2.839692 2.754771 2.740734 2.691827 2.705265 2.764963 3.194921 2.882210 2.914379 3.859738 5.037842 5.041549 5.350467 5.363793 16.521609 16.529746 16.565018 34.772065 57.404376 57.406018 57.407161 57.405115 57.405530 57.396666 57.407100 57.401468 57.382369 57.382299 57.379710 57.380922 57.382215 80.071258 105.850531 105.850392 105.841345 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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 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 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 Cl 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 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|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S 0.74383 1.22404 0.97396 1.01223 1.08089 0.92824 1.80021 1.79327 1.79401 0.22807 0.22858 0.22851 0.88507 0.79680 0.80662 0.93078 0.81131 0.80729 1.13243 0.85924 0.95407 0.89667 1.01405 1.15967 1.23445 0.18789 0.37919 0.44807 1.13243 0.85924 0.95378 0.89707 1.05271 1.12795 1.22836 0.25544 0.31742 0.43994 1.13254 0.85916 0.97636 0.85606 1.26576 1.08580 1.02468 0.43804 0.26116 0.34802 1.13254 0.85916 0.97624 0.85668 1.21641 1.13115 1.02872 0.35800 0.35354 0.33585 1.15937 0.83090 0.82401 0.77822 0.89440 0.89040 1.22842 0.04482 0.03604 0.42930 1.17435 0.81420 0.73127 0.64035 0.92193 0.80092 0.90133 0.17343 0.02547 0.16116 1.17433 0.81422 0.73122 0.63929 0.85434 0.87883 0.89806 0.07944 0.13297 0.16143 1.17433 0.81422 0.73108 0.63945 0.80426 0.92675 0.90029 0.05146 0.16125 0.16758 1.17429 0.81422 0.72849 0.59128 0.92558 0.83499 0.90437 0.18555 0.00901 0.16207 1.17424 0.81412 0.72713 0.64784 0.89276 0.88325 0.91423 0.11630 0.15966 0.17923 1.17424 0.81412 0.72705 0.64730 0.84770 0.92870 0.91448 0.10855 0.16800 0.17837 1.17446 0.81413 0.73167 0.77910 0.92855 0.80988 0.84107 0.23918 0.09650 0.17227 1.17468 0.81395 0.80698 0.25624 0.80702 0.87842 0.73846 0.05172 0.07628 0.14431 1.17468 0.81396 0.80707 0.25480 0.90658 0.76928 0.74811 0.05125 0.08645 0.13561 1.17444 0.81423 0.75061 0.60106 0.81125 0.79722 0.96522 0.04845 0.09539 0.17022 1.17444 0.81423 0.75058 0.60080 0.68062 0.93159 0.96158 0.05245 0.09922 0.16253 1.17422 0.81437 0.72614 0.68205 0.87530 0.92416 0.92133 0.13888 0.20685 0.20832 1.17422 0.81437 0.72616 0.68206 0.92449 0.87862 0.91749 0.20717 0.14469 0.20263 0.51229 0.29434 0.51778 0.27944 0.51224 0.28107 0.51460 0.24729 0.51223 0.27614 0.51486 0.25017 0.51231 0.26266 0.50995 0.25363 0.50288 0.23831 0.50977 0.25284 0.50329 0.23809 0.50869 0.24585 0.51123 0.22927 0.51160 0.23190 0.51321 0.25868 0.51274 0.25818 0.51316 0.25865 0.51291 0.25898 0.50865 0.26064 0.50874 0.26159 0.50714 0.28036 0.50870 0.26110 0.50867 0.26057 0.50723 0.28122 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 Cl O O O O N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.073708 -0.265738 -0.264351 -0.247576 -0.248294 -0.115878 -0.344403 -0.364143 -0.370661 -0.329837 -0.508761 -0.508507 -0.586808 0.251941 0.252223 -0.228086 -0.228030 -0.671603 -0.671911 0.193368 0.202780 0.206687 0.238113 0.211623 0.234977 0.225034 0.236414 0.258802 0.237385 0.258621 0.245457 0.259503 0.256507 0.228102 0.229083 0.228187 0.228110 0.230702 0.229677 0.212494 0.230199 0.230764 0.211546 0.00000 -8.68810643e-01 1.02087142e+00 7.72120736e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.2083 2.5948 0.1963 3.4129 -100.7930 -140.4977 -123.7090 10.4100 -3.2310 -11.3211 20.8736 -18.8311 -2.0425 10.4100 -3.2310 -11.3211 -58.7563 261.2499 43.3021 -14.5916 156.3584 -21.2124 -6.1057 45.5511 52.2489 15.0489 -7577.8634 -6994.1915 -482.4046 118.4763 -167.0455 188.6462 -363.7980 -41.1354 -87.2513 -2194.0826 -1576.2487 -1107.0854 -59.9164 27.2488 20.2195 0 -1324.303667 5.3E-9 8.062E-6 15.519005,-14.0004865,-1.5185185,7.7395827,-2.4021542,-8.4169513 C01 [X(C13H24Cl1N1O4)] -0.8688106 1.0208714 0.0772121 @ 0.000000088 0.000004165 0.000007351 -0.000005418 -0.000011228 -0.000013796 -0.000000105 0.000011983 -0.000018658 -0.000001747 0.000000753 -0.000011589 -0.000008324 0.000015666 -0.000007902 0.000001077 -0.000005307 -0.000019650 -0.000001717 -0.000007980 0.000009868 -0.000006896 0.000004157 -0.000005245 0.000006602 0.000007985 -0.000001717 0.000003629 0.000009274 0.000003799 -0.000000248 0.000032562 0.000015825 0.000006649 -0.000004876 0.000011736 -0.000000627 -0.000005893 0.000003501 0.000016693 -0.000018592 0.000018280 -0.000004593 -0.000027637 0.000030471 0.000002025 0.000020620 -0.000001395 0.000005115 0.000002401 0.000010212 -0.000007751 -0.000009216 -0.000005280 -0.000002528 0.000003521 0.000006827 -0.000000183 0.000003536 -0.000001674 -0.000001431 -0.000000143 -0.000000190 -0.000003081 0.000003944 -0.000004828 -0.000000197 -0.000001315 0.000012388 -0.000001552 -0.000004913 0.000000561 0.000000301 0.000001223 0.000000645 0.000000872 -0.000002200 0.000001129 0.000001003 0.000000464 0.000003423 -0.000003494 -0.000006258 -0.000006042 0.000006106 -0.000009077 -0.000011625 -0.000004385 0.000002675 -0.000001752 0.000001422 0.000000193 -0.000003004 -0.000000323 0.000002621 0.000001374 0.000003834 -0.000000884 -0.000002537 -0.000001229 -0.000004517 -0.000007199 -0.000003293 -0.000007116 -0.000006070 -0.000004211 -0.000001510 0.000000153 0.000000640 0.000004372 0.000000272 0.000000836 -0.000001726 -0.000002298 0.000005831 0.000002100 -0.000001834 -0.000001201 -0.000002957 -0.000007086 0.000000859 -0.000001543 0.000003025 0.000001495 -0.000000611 0.000000851 -0.000000542 0.000001283 -0.000000316 269.59639999999985 AuxInfo=1/0/N:18,19,16,17,10,11,12,13,7,8,9,14,15,1,6,4,5,2,3/E:(1,2)(3,4)(6,7)(10,11)(12,13)(16,17)(18,19)/CRV:12.3,13.3,16.1,17.1/rA:43ClOOO1O1NCCCCCCCC3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s6;s7;s8;s9;s1s10;s2s4s11;s3s5s12;s2;s3;s16;s17;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2107 CBGUSER 000104651 EM64L-G09RevD.01 5-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C13H24ClNO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 269.59639999999985 0 1 AuxInfo=1/0/N:18,19,16,17,10,11,12,13,7,8,9,14,15,1,6,4,5,2,3/E:(1,2)(3,4)(6,7)(10,11)(12,13)(16,17)(18,19)/CRV:12.3,13.3,16.1,17.1/rA:43ClOOO1O1NCCCCCCCC3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s6;s7;s8;s9;s1s10;s2s4s11;s3s5s12;s2;s3;s16;s17;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6589.inp" -scrdir="/scratch/" chk=000104651-Freq.chk nprocshared=8 mem=21GB #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 000104651 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 35 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000135 0.000038 0.098642 0.026231 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.589733e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1507.7160207611 246 564 246 79 79 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 43 43 43 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 269.59639999999985 AuxInfo=1/0/N:18,19,16,17,10,11,12,13,7,8,9,14,15,1,6,4,5,2,3/E:(1,2)(3,4)(6,7)(10,11)(12,13)(16,17)(18,19)/CRV:12.3,13.3,16.1,17.1/rA:43ClOOO1O1NCCCCCCCC3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s6;s7;s8;s9;s1s10;s2s4s11;s3s5s12;s2;s3;s16;s17;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.691594 0.000000 8.652654 8.393926 0.000000 9.221145 2.330107 6.845786 0.000000 7.276639 8.803392 2.330296 7.446018 0.000000 5.333536 4.896389 4.896645 4.341662 4.345357 0.000000 4.235104 5.361875 6.134014 5.266466 5.142259 1.486093 0.000000 6.583333 3.730787 5.375244 2.907952 5.229174 1.484948 2.480908 0.000000 5.813718 6.137367 3.744399 5.128677 2.895567 1.485770 2.475515 2.475477 0.000000 2.820501 6.384207 6.449033 6.533763 5.330403 2.515641 1.549401 3.792671 3.190241 0.000000 6.818231 2.403247 6.389876 2.475072 6.521345 2.507761 3.179683 1.542677 3.786708 4.237342 0.000000 6.720587 6.476505 2.400675 5.270397 2.476232 2.505060 3.777826 3.183615 1.541918 4.230738 4.244845 0.000000 1.894142 7.246543 7.849575 7.640726 6.481785 3.862231 2.539688 4.981386 4.509505 1.529087 5.337222 5.682118 0.000000 8.296915 1.396177 7.106619 1.254111 7.520357 3.850318 4.575645 2.537826 4.937785 5.735712 1.519783 5.233704 6.770496 0.000000 7.454172 7.933235 1.395909 6.535333 1.254223 3.851590 4.940132 4.564354 2.538365 5.243965 5.733666 1.519531 6.581475 6.646428 0.000000 10.179379 1.498212 9.351063 2.753209 9.946739 6.254441 6.785942 4.967187 7.392506 7.867174 3.793336 7.632000 8.714355 2.455891 9.026404 0.000000 9.614538 9.868367 1.497693 8.235436 2.755156 6.256613 7.395242 6.789089 4.978649 7.620843 7.867708 3.791687 8.937508 8.564007 2.456367 10.790076 0.000000 10.617797 2.426879 10.655460 4.242178 11.207631 7.304465 7.646423 6.147897 8.564213 8.578133 4.812851 8.851852 9.272053 3.724909 10.297868 1.524790 12.118577 0.000000 10.851123 10.372728 2.425561 8.677248 4.244127 7.302359 8.558669 7.662164 6.162169 8.812235 8.581575 4.809058 10.198789 9.106849 3.724667 11.158219 1.525000 12.485258 0.000000 4.522748 6.036676 6.375583 5.733354 5.070988 2.164028 1.119602 2.980993 2.652179 2.198066 3.951085 4.155505 2.734022 5.191750 5.091079 7.383758 7.519658 8.298765 8.782227 0.000000 4.543460 4.634779 6.993734 4.924584 6.179058 2.113171 1.106444 2.523605 3.392113 2.173057 2.758866 4.600450 2.797403 4.070590 5.880002 6.061946 8.319995 6.797106 9.407290 1.782230 0.000000 6.893892 3.928820 6.051955 3.050608 5.662736 2.167589 2.675543 1.117383 2.969571 4.186410 2.189596 3.947304 5.132314 2.817868 5.165634 5.045578 7.382939 6.235306 8.321874 2.798656 2.573732 0.000000 7.431994 4.056704 4.667666 2.623203 4.886000 2.118098 3.402460 1.103405 2.534644 4.615348 2.154861 2.778891 5.908463 2.696842 4.067858 5.095369 6.078717 6.420891 6.832582 3.813193 3.602624 1.775052 0.000000 6.556808 6.363268 3.964334 5.081024 2.983468 2.165655 2.981757 2.655357 1.116347 3.968117 4.162620 2.187798 5.105563 5.091945 2.804425 7.505478 5.068952 8.765079 6.278451 2.785177 3.800856 2.770831 2.570503 0.000000 5.098769 7.000775 4.068762 6.172357 2.654663 2.120345 2.527387 3.395922 1.103293 2.785336 4.611875 2.156998 3.971481 5.882416 2.715123 8.321759 5.113623 9.417160 6.432733 2.550833 3.606620 3.797055 3.612920 1.774647 0.000000 2.975536 7.155195 5.787502 7.031586 4.495583 2.746557 2.191419 4.198735 2.886407 1.105320 4.872391 3.783895 2.161906 6.364750 4.549010 8.620155 6.838269 9.427439 8.088090 2.593749 3.092212 4.658256 4.826045 3.724229 2.176318 0.000000 2.990105 6.028181 6.589208 6.416212 5.810336 2.768912 2.173934 3.919060 3.651689 1.104351 4.002237 4.387731 2.174422 5.511175 5.531299 7.524189 7.832429 8.132871 8.895714 3.101319 2.479271 4.517005 4.714757 4.572665 3.423990 1.776970 0.000000 6.727213 2.846293 6.049725 3.021844 6.409280 2.685796 3.522250 2.164054 3.875277 4.244093 1.107676 4.003826 5.480207 2.144324 5.515675 4.194622 7.545795 5.109889 8.165836 4.460759 3.271871 3.093565 2.516065 4.480507 4.651654 4.777550 3.773261 0.000000 6.278514 2.475167 7.249137 3.283502 7.134899 2.845479 2.976052 2.215933 4.288591 3.932177 1.103810 4.979985 4.786066 2.148660 6.466694 3.954567 8.713803 4.695180 9.510954 3.770820 2.221788 2.564915 3.097470 4.698911 4.933790 4.767691 3.669408 1.770237 0.000000 6.284404 6.511615 2.797985 5.623130 3.057163 2.699862 3.868225 3.556780 2.167623 3.979103 4.292308 1.107424 5.478639 5.402658 2.144629 7.732570 4.160521 8.834089 5.056099 4.470875 4.649241 4.484784 3.318583 3.095026 2.513162 3.513731 3.896674 3.796657 4.946170 0.000000 7.574137 5.924512 2.499927 4.483455 3.267226 2.824084 4.268503 2.964559 2.212086 4.951275 3.914033 1.104192 6.423703 4.630385 2.148061 6.942391 3.970559 8.235222 4.719264 4.690786 4.905167 3.760351 2.228666 2.568537 3.097602 4.681275 5.008033 3.679932 4.824637 1.768560 0.000000 2.425707 7.851290 7.993887 8.045693 6.370593 4.207260 2.849720 5.311776 4.610974 2.202536 5.902160 5.918780 1.101290 7.282564 6.652237 9.283175 8.981164 9.918152 10.329099 2.588912 3.237239 5.284414 6.200843 5.011135 3.963874 2.527252 3.108998 6.174642 5.407507 5.885625 6.706246 0.000000 2.425193 6.832673 8.615751 7.518214 7.383603 4.233559 2.842532 5.102301 5.144401 2.203555 5.206818 6.341736 1.101395 6.549308 7.382808 8.268743 9.785315 8.684371 10.998053 3.108524 2.652189 5.168931 6.127017 5.691436 4.785569 3.101006 2.544503 5.434756 4.461584 6.138968 6.956705 1.806731 0.000000 10.540960 2.120765 9.552927 2.719281 10.043438 6.443856 6.935009 5.057690 7.504041 8.160225 4.134137 7.854482 8.952832 2.726605 9.188012 1.105066 10.953278 2.201077 11.366287 7.379539 6.215430 4.906868 5.160456 7.455260 8.452459 8.906679 7.958557 4.751727 4.304676 8.100599 7.150941 9.406242 8.508985 0.000000 10.684318 2.122567 9.017418 2.668191 9.863672 6.485332 7.224089 5.191635 7.498905 8.279305 4.085280 7.518424 9.267698 2.690085 8.855887 1.105079 10.426176 2.201450 10.653142 7.863923 6.624899 5.412790 5.101039 7.628540 8.483902 8.934261 7.891936 4.290818 4.488041 7.605003 6.720151 9.857317 8.919729 1.788748 0.000000 9.925079 10.136660 2.121032 8.373060 2.707018 6.451552 7.530634 6.919952 5.078347 7.885094 8.137046 4.127652 9.130374 8.784168 2.719270 11.027028 1.105031 12.409029 2.201096 7.497502 8.468197 7.360306 6.201418 4.933768 5.206746 7.111116 8.231582 7.959051 8.975301 4.723319 4.296039 9.050226 9.982158 11.081519 10.705579 0.000000 9.223803 10.413658 2.122337 8.941054 2.686695 6.487506 7.489343 7.230134 5.190930 7.499819 8.298715 4.091724 8.743547 9.144470 2.700360 11.431724 1.105134 12.705064 2.201538 7.614646 8.475564 7.853855 6.648174 5.409445 5.100373 6.612050 7.715877 7.925732 9.059132 4.278270 4.516775 8.776145 9.661119 11.642005 11.118411 1.789022 0.000000 10.408646 2.681682 10.615487 4.650302 11.250477 7.358255 7.721225 6.337604 8.647401 8.487541 4.882598 8.831027 9.214392 3.991304 10.299181 2.178270 12.090285 1.103356 12.412553 8.490290 6.898558 6.598699 6.619490 8.981038 9.461771 9.323560 7.913027 4.949209 4.749562 8.677857 8.246855 9.958245 8.637711 3.114765 2.549672 12.474565 12.624543 0.000000 10.260799 2.680670 11.074580 4.680604 11.408748 7.321789 7.451220 6.228577 8.652044 8.371076 4.923732 9.119225 8.897058 4.016529 10.586555 2.179267 12.548296 1.103426 13.030513 8.043460 6.505961 6.190615 6.665845 8.834565 9.433655 9.296896 7.979127 5.353980 4.576523 9.115639 8.602060 9.511389 8.212146 2.550843 3.115757 12.799268 13.088550 1.789539 0.000000 11.719726 3.399852 11.436351 4.885012 12.087503 8.294229 8.683031 7.071621 9.502306 9.657469 5.801180 9.740203 10.356016 4.587135 11.151731 2.164870 12.875346 1.105328 13.164131 9.296985 7.844462 7.111035 7.253967 9.644423 10.393394 10.493166 9.226094 6.101894 5.752494 9.761005 9.054963 10.978627 9.762843 2.550595 2.551235 13.146430 13.515390 1.790654 1.790651 0.000000 10.706792 10.260758 2.678892 8.729455 4.659920 7.349995 8.619987 7.751377 6.342691 8.753554 8.512101 4.881857 10.173258 9.068954 3.995494 11.063264 2.178232 12.318044 1.103372 8.973267 9.435095 8.527068 6.958828 6.635858 6.607871 8.046310 8.706048 7.964965 9.427313 4.891329 4.792651 10.411630 10.952737 11.375928 10.522516 3.114630 2.550037 12.150070 12.896976 13.008285 0.000000 11.317162 9.980555 2.678763 8.147698 4.671996 7.319094 8.656609 7.463760 6.251579 9.086537 8.355553 4.912871 10.508222 8.706536 4.008948 10.645603 2.178583 12.013537 1.103368 8.874671 9.429253 8.075530 6.534255 6.254729 6.690898 8.461849 9.167037 7.999197 9.347740 5.285960 4.586220 10.644212 11.237625 10.802605 10.086397 2.549552 3.115230 11.995276 12.604320 12.625567 1.789433 0.000000 11.636695 11.464095 3.398977 9.730701 4.888511 8.294154 9.501140 8.693969 7.085820 9.710879 9.658786 5.798549 11.051416 10.187101 4.587899 12.236906 2.165457 13.575768 1.105325 9.663542 10.387524 9.311861 7.871966 7.148770 7.269819 8.926960 9.836309 9.258491 10.578052 6.055592 5.773217 11.126293 11.894586 12.420939 11.723372 2.551475 2.551452 13.511718 14.121985 14.242845 1.791006 1.790957 0.000000 C13H24ClNO4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 269.59639999999985 AuxInfo=1/0/N:18,19,16,17,10,11,12,13,7,8,9,14,15,1,6,4,5,2,3/E:(1,2)(3,4)(6,7)(10,11)(12,13)(16,17)(18,19)/CRV:12.3,13.3,16.1,17.1/rA:43ClOOO1O1NCCCCCCCC3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s6;s7;s8;s9;s1s10;s2s4s11;s3s5s12;s2;s3;s16;s17;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2013136 0.1424930 0.0871420 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= 13861 NPrTT= 68366 LenC2= 11012 LenP2D= 33312. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 3.33D-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= 224 224 224 224 224 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1323.85969797036 -1323.76694735567 0.092750614685 -1324.10700916808 -0.340061812409 -1324.00538377607 0.101625392008 -1324.25903378461 -0.253650008540 -1324.30306363705 -0.044029852434 -1324.30351528978 -0.000451652734 -1324.30361979633 -0.000104506546 -1324.30362939607 -0.000009599742 -1324.30367903475 -0.000049638683 -1324.30367754728 0.000001487466 -1324.30367947268 -0.000001925395 -1324.30367950797 -0.000000035295 -1324.30367955064 -0.000000042670 -1324.30367955358 -0.000000002939 -1324.30367955365 -0.000000000067 -1324.30367955369 -0.000000000042 -1324.30367955 17 1.318829387062e+03 -6.127034174838e+03 1.976185087461e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=469256299. IVT= 204040 IEndB= 204040 NGot= 2818572288 MDV= 2356850478 LenX= 2356850478 LenY= 2356789521 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= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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= 2818571608 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=469064944. 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 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 1.32D-14 1.00D-09 XBig12= 1.85D+02 4.65D+00. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.32D-14 1.00D-09 XBig12= 1.35D+02 3.78D+00. 129 vectors produced by pass 2 Test12= 1.32D-14 1.00D-09 XBig12= 1.90D-01 3.94D-02. 129 vectors produced by pass 3 Test12= 1.32D-14 1.00D-09 XBig12= 9.93D-05 7.07D-04. 67 vectors produced by pass 4 Test12= 1.32D-14 1.00D-09 XBig12= 6.99D-09 7.55D-06. 3 vectors produced by pass 5 Test12= 1.32D-14 1.00D-09 XBig12= 3.44D-13 3.95D-08. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 586 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 174.43 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 199.565 -0.375 189.239 -1.128 -3.028 134.482 271.737 -4.479 290.498 -10.143 -10.725 235.896 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2251S Sat Aug 5 00:09:24 2017 -100.68017 -18.80744 -18.80376 -18.76298 -18.75983 -13.99878 -10.03128 -10.02801 -9.95964 -9.95653 -9.95527 -9.93320 -9.92947 -9.92728 -9.91630 -9.91299 -9.90686 -9.89946 -9.89640 -9.15887 -6.98459 -6.97102 -6.97087 -1.00850 -1.00518 -0.93116 -0.92790 -0.84786 -0.76799 -0.72813 -0.72066 -0.70304 -0.69806 -0.67675 -0.61503 -0.61262 -0.57829 -0.56358 -0.54805 -0.52371 -0.50563 -0.50241 -0.46213 -0.45564 -0.44301 -0.44080 -0.43730 -0.42681 -0.42180 -0.40954 -0.40618 -0.39823 -0.39354 -0.38844 -0.37024 -0.36503 -0.36324 -0.35650 -0.35565 -0.35301 -0.34736 -0.34209 -0.33945 -0.32873 -0.31954 -0.31845 -0.31542 -0.31103 -0.30346 -0.30154 -0.29744 -0.29615 -0.25948 -0.25592 -0.24733 -0.24614 -0.23021 -0.22706 -0.17260 -0.04864 -0.04517 -0.02546 0.05011 0.05325 0.06667 0.07674 0.08053 0.08806 0.08950 0.09452 0.10175 0.10418 0.10903 0.11795 0.12046 0.12987 0.13854 0.14379 0.15249 0.15557 0.15712 0.16002 0.16052 0.16480 0.16648 0.16998 0.17326 0.17664 0.18094 0.18292 0.18507 0.18724 0.19373 0.19850 0.19915 0.20395 0.21450 0.21818 0.22533 0.23252 0.23616 0.25111 0.25300 0.25730 0.26579 0.26679 0.26928 0.27074 0.27856 0.27933 0.28333 0.29655 0.29890 0.30038 0.30497 0.30991 0.32525 0.33765 0.34659 0.35677 0.36787 0.37922 0.38635 0.39360 0.39666 0.41040 0.41232 0.42615 0.43637 0.44128 0.44826 0.45377 0.45773 0.46767 0.47496 0.49763 0.49803 0.51102 0.52168 0.53454 0.54004 0.56910 0.59948 0.65015 0.65887 0.67878 0.69802 0.71256 0.71766 0.74423 0.76195 0.76988 0.79316 0.80045 0.82069 0.82687 0.83037 0.84734 0.84871 0.85728 0.86700 0.87088 0.88593 0.90331 0.92260 0.92908 0.93990 0.94266 0.94323 0.96863 0.98740 1.00006 1.01931 1.03322 1.03563 1.04909 1.05988 1.06225 1.06638 1.07064 1.07564 1.07943 1.08727 1.08939 1.10024 1.12650 1.13699 1.16563 1.17048 1.20470 1.21573 1.25257 1.25968 1.27186 1.27724 1.36907 1.45847 1.47064 1.56551 1.64539 1.64835 1.72790 1.73584 5.91121 5.91370 5.93175 8.68733 22.38905 22.40355 22.47787 22.48767 22.49133 22.54740 22.58161 22.59113 22.61257 22.61555 22.63869 22.65865 22.66746 31.55246 41.50099 41.50543 41.54203 41.54506 217.56429 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 Cl O O O O N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.073707 -0.265747 -0.264379 -0.247561 -0.248290 -0.115857 -0.344298 -0.364247 -0.370665 -0.329961 -0.508845 -0.508466 -0.586791 0.251945 0.252194 -0.228074 -0.227934 -0.671588 -0.671928 0.193341 0.202772 0.206705 0.238151 0.211619 0.234983 0.225055 0.236447 0.258837 0.237424 0.258608 0.245449 0.259505 0.256507 0.228106 0.229081 0.228157 0.228086 0.230695 0.229670 0.212483 0.230201 0.230764 0.211552 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 Cl O O O O N C C C C C C C C C C C C C -0.073707 -0.265747 -0.264379 -0.247561 -0.248290 -0.115857 0.051815 0.080609 0.075937 0.131541 -0.012584 -0.004409 -0.070779 0.251945 0.252194 0.229114 0.228309 0.001260 0.000589 0.00000 9.15152797e-01 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249.9898 252.3877 269.3513 304.2504 336.7272 343.9532 373.7411 404.3552 449.5444 476.7765 494.1655 562.4921 569.6881 662.6633 690.0251 694.1422 761.1348 779.9320 782.0578 796.5188 799.0403 800.2184 811.7412 842.9413 861.4510 918.7364 920.3926 1007.3202 1015.0803 1021.0909 1024.7971 1036.6197 1049.2419 1060.9347 1068.8838 1071.5384 1104.0747 1110.4754 1113.3611 1117.5225 1134.7624 1135.3809 1138.4226 1144.2673 1179.6731 1216.3722 1217.7601 1246.0929 1247.9129 1248.9770 1271.9562 1277.1599 1291.7019 1294.4269 1308.4373 1310.0661 1322.9489 1355.5197 1356.4147 1372.3765 1377.9328 1390.1493 1399.4206 1400.7223 1443.1211 1445.6985 1458.9193 1463.1353 1463.2083 1471.2915 1473.4235 1474.4954 1476.2664 1477.8036 1486.2400 1486.5178 1487.2560 1633.3380 1634.1491 2859.6934 2883.8616 2898.8538 2995.7547 2995.8292 3001.7447 3003.4278 3009.6297 3009.9574 3014.0954 3022.9921 3045.9133 3053.4081 3055.1115 3067.9170 3068.2209 3072.8707 3076.9528 3077.1863 3092.3447 3092.5926 3107.2411 3107.6432 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