Gaussian 09 GINC-KIMIK2024 CBGUSER 000146635 EM64L-G09RevD.01 20-Jul-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 251.60429999999985 0 1 AuxInfo=1/0/N:16,8,7,17,14,9,15,18,12,13,6,10,11,1,5,4,3,2/CRV:4.3,5.3,7.3,8.3,9.3,10.3,13.3,17.1/rA:33ClOO1NNCCCCCC3C3C3C3C3CC3C3HHHHHHHHHHHHHHH/rB:;;;;s4;s6;s7;s4s8;s2s5s6;s3s4;s11;s5s12;s12;s13;s2;s14;s1s15s17;s6;s7;s7;s8;s8;s9;s9;s10;s5;s14;s15;s16;s16;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4417.inp" -scrdir="/scratch/" chk=000146635.chk nprocshared=4 mem=7GB #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 000146635 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 35 16 16 14 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 34.9688527 15.9949146 15.9949146 14.0030740 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 3 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 11 12 12 13 14 14 15 15 16 16 16 17 17 18 10 16 11 6 9 11 10 13 27 7 10 19 8 20 21 9 22 23 24 25 26 12 13 14 15 17 28 18 29 30 31 32 18 33 1.7196 1.4248 1.4207 1.2336 1.4573 1.4567 1.3821 1.4431 1.3811 1.0157 1.5382 1.5236 1.0979 1.5214 1.0941 1.097 1.5174 1.0933 1.0965 1.0958 1.0939 1.0981 1.4936 1.4074 1.4154 1.4179 1.3926 1.0888 1.3942 1.0912 1.0939 1.0947 1.094 1.3823 1.0865 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 6 6 9 10 10 13 4 4 4 7 7 10 6 6 6 8 8 20 7 7 7 9 9 22 4 4 4 8 8 24 2 2 2 5 5 6 3 3 4 11 11 13 5 5 12 12 12 17 13 13 18 2 2 2 30 30 31 14 14 18 1 1 15 2 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 16 9 11 11 13 27 27 7 10 19 10 19 19 8 20 21 20 21 21 9 22 23 22 23 23 8 24 25 24 25 25 5 6 26 6 26 26 4 12 12 13 14 14 12 15 15 17 28 28 18 29 29 30 31 32 31 32 32 18 33 33 15 17 17 111.4895 111.0792 127.4585 121.4611 128.2488 115.4121 116.3304 104.2757 111.0292 107.7575 112.7659 109.1513 111.5081 103.4445 112.2058 111.2024 112.6875 109.4197 107.8693 102.2995 113.0717 109.8356 112.7867 110.2721 108.4684 104.1351 107.672 111.2499 111.5845 113.0583 108.9613 110.5237 112.6087 107.6791 111.1655 107.1253 107.4746 122.1302 117.6843 120.1446 127.0719 113.5264 119.3809 127.3195 115.4749 117.1863 121.8348 120.9466 117.2164 122.825 118.7902 118.3846 107.7896 111.3816 111.3106 108.0541 107.4852 110.6411 119.3989 119.4009 121.2002 120.322 120.3042 119.3738 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 16 10 10 10 9 9 9 11 11 11 6 6 6 11 11 11 6 6 9 9 13 13 13 27 27 27 10 10 27 27 4 4 4 10 10 10 19 19 19 4 4 4 7 7 7 19 19 19 6 6 6 20 20 20 21 21 21 7 7 7 22 22 22 23 23 23 3 3 4 4 11 11 14 14 11 11 13 13 5 5 12 12 12 12 28 28 13 13 29 29 14 14 33 33 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 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 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 10 10 10 16 16 16 6 6 6 6 6 6 9 9 9 9 9 9 11 11 11 11 10 10 10 10 10 10 13 13 13 13 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 18 18 18 18 5 6 26 30 31 32 7 10 19 7 10 19 8 24 25 8 24 25 3 12 3 12 2 6 26 2 6 26 12 15 12 15 8 20 21 8 20 21 8 20 21 2 5 26 2 5 26 2 5 26 9 22 23 9 22 23 9 22 23 4 24 25 4 24 25 4 24 25 13 14 13 14 5 15 5 15 17 28 17 28 18 29 18 29 18 33 18 33 1 17 1 17 1 15 1 15 55.0013 179.9977 -61.6991 169.5155 51.1456 -72.847 4.3472 126.0565 -111.5615 -176.0512 -54.3419 68.0401 19.4108 -99.169 141.5037 -160.2185 81.2017 -38.1255 173.0114 -9.3667 -7.4244 170.1975 84.8401 -40.9719 -158.1169 -94.0385 140.1494 23.0045 -4.3786 173.9663 174.4912 -7.1638 -26.2608 -147.9914 91.0882 -146.8143 91.4551 -29.4653 88.6691 -33.0615 -153.9819 -44.9275 79.7175 -163.3508 71.6777 -163.6773 -46.7455 -165.1069 -40.4619 76.4699 37.6188 159.2017 -79.4869 159.0255 -79.3916 41.9199 -80.9728 40.61 161.9215 -35.0546 80.8123 -155.9456 -156.8329 -40.9659 82.2762 81.7375 -162.3955 -39.1534 -148.3981 29.9157 33.876 -147.8101 -3.3654 178.3144 178.4088 0.0886 -178.5089 2.0583 -0.0528 -179.4856 -178.6983 1.1233 -0.178 179.6437 0.0965 -179.8776 179.5495 -0.4246 -179.8842 0.2252 0.2934 -179.5972 179.9317 -0.1777 -0.0947 179.796 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 198 198 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 33 33 33 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= 10153 NPrTT= 51143 LenC2= 9212 LenP2D= 30365. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 4.58D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 198 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00464 0.00549 0.00892 0.01152 0.01279 0.01351 0.01438 0.01477 0.01697 0.01839 0.01995 0.02019 0.02042 0.02101 0.02222 0.02235 0.02270 0.02700 0.03104 0.04149 0.04503 0.04745 0.04892 0.05331 0.05474 0.05658 0.05937 0.06151 0.06409 0.06881 0.07007 0.07308 0.07914 0.08483 0.09266 0.10099 0.10545 0.10671 0.12357 0.14811 0.15917 0.15999 0.16001 0.16013 0.16034 0.16135 0.16307 0.18202 0.19993 0.20217 0.21845 0.22703 0.24355 0.24688 0.24885 0.25003 0.25525 0.26789 0.26921 0.28504 0.29051 0.29256 0.29507 0.33201 0.33934 0.33999 0.34038 0.34079 0.34179 0.34319 0.34336 0.34353 0.34389 0.34441 0.34577 0.34669 0.35010 0.35112 0.35314 0.35982 0.38094 0.40505 0.40627 0.41834 0.42818 0.43095 0.45063 0.45529 0.46821 0.47325 0.48686 0.48786 0.87816 RFO step: Lambda=-1.68911485D-07. 1 2 3 0.00122500 0.00000159 0.00000000 0.00000274 0.00000229 0.00000229 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 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 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 3.45037 2.78521 2.76828 2.41773 2.79245 2.80594 2.60651 2.73479 2.65743 1.92742 2.93859 2.92542 2.09522 2.92667 2.08493 2.08717 2.91570 2.08426 2.08893 2.09265 2.08152 2.10543 2.86107 2.71367 2.69323 2.70365 2.65285 2.06801 2.63846 2.07071 2.07990 2.10133 2.09284 2.66297 2.06422 1.97880 1.96125 2.22314 2.09756 2.23610 2.03571 2.01131 1.81338 1.95868 1.92679 1.95305 1.94042 1.87268 1.82364 1.94917 1.89861 1.97683 1.91582 1.89777 1.79840 1.96395 1.93125 1.96039 1.92017 1.88909 1.79455 1.91831 1.91171 1.95401 1.99861 1.88470 2.00707 1.84477 1.89146 1.96195 1.85326 1.90320 2.09055 2.08811 2.10270 2.25443 1.97148 2.05587 2.20395 2.00539 2.07378 2.15740 2.02759 2.09795 2.10520 2.08809 2.08989 1.84478 1.94700 1.94509 1.90948 1.90718 1.90893 2.04305 2.12174 2.11838 2.06851 2.08383 2.13084 1.03210 -3.07623 -1.03810 3.06770 0.99387 -1.14544 0.00457 2.11777 -2.07725 -3.08330 -0.97009 1.11807 0.37932 -1.70388 2.51132 -2.81166 1.38833 -0.67966 3.13137 -0.07542 0.04725 3.12365 1.41310 -0.69892 -2.77864 -1.71539 2.45577 0.37605 -0.06758 3.08708 3.06107 -0.06746 -0.38793 -2.53119 1.65731 -2.50491 1.63502 -0.45967 1.68456 -0.45870 -2.55339 -0.83092 1.37181 -2.86109 1.19987 -2.88059 -0.83031 -2.95038 -0.74766 1.30263 0.61650 2.73196 -1.43545 2.74165 -1.42607 0.68969 -1.41684 0.69862 2.81439 -0.60089 1.45730 -2.67306 -2.71877 -0.66059 1.49224 1.45886 -2.76614 -0.61331 -2.70166 0.38100 0.50504 -2.69549 -0.03153 3.09653 -3.11178 0.01629 -3.11387 0.00405 -0.02392 3.09400 3.12903 -0.01212 -0.00054 3.14150 0.01434 -3.13381 -3.10267 0.03236 3.13705 -0.00948 -0.00499 3.13166 3.13944 0.00283 0.00439 -3.13221 -0.00002 0.00002 0.00001 0.00014 0.00003 0.00000 -0.00002 0.00002 0.00007 0.00001 0.00002 0.00004 0.00002 0.00001 0.00000 0.00001 0.00005 0.00000 0.00002 0.00001 0.00003 0.00004 0.00007 0.00004 0.00002 -0.00005 0.00000 0.00002 0.00002 0.00001 -0.00001 0.00004 0.00003 0.00008 0.00000 0.00005 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00002 0.00001 0.00001 0.00001 -0.00002 0.00002 0.00000 -0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00005 0.00000 -0.00005 -0.00005 0.00001 0.00004 0.00003 -0.00004 0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00001 0.00001 0.00002 -0.00003 -0.00001 0.00002 0.00000 0.00001 0.00002 -0.00003 0.00000 0.00000 0.00000 0.00001 0.00001 0.00003 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00002 0.00001 0.00002 0.00001 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00002 0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 0.00002 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00016 0.00041 0.00006 0.00007 0.00001 -0.00001 -0.00003 -0.00008 0.00012 -0.00002 -0.00001 0.00001 0.00013 0.00005 0.00008 0.00003 0.00015 0.00008 0.00004 0.00003 0.00008 0.00010 0.00018 0.00004 0.00000 0.00000 0.00000 0.00001 0.00002 0.00004 0.00006 0.00010 0.00009 0.00011 0.00004 0.00017 0.00001 0.00010 -0.00006 0.00001 -0.00002 0.00002 0.00000 -0.00002 0.00012 -0.00011 0.00003 -0.00002 0.00001 0.00005 -0.00013 0.00000 0.00002 0.00004 -0.00008 -0.00009 0.00005 0.00007 0.00005 -0.00001 0.00009 0.00022 -0.00032 -0.00004 0.00014 -0.00009 0.00017 -0.00020 0.00012 0.00010 -0.00016 -0.00002 -0.00003 0.00002 -0.00004 0.00023 -0.00011 -0.00012 -0.00002 0.00001 0.00001 0.00017 -0.00021 0.00003 0.00008 -0.00011 0.00002 0.00009 -0.00006 0.00006 0.00005 0.00002 -0.00014 -0.00009 0.00004 0.00005 0.00003 0.00002 -0.00006 -0.00019 -0.00010 -0.00017 0.00282 0.00274 0.00292 0.00051 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0.00005 -0.00020 0.00005 0.00027 0.00026 0.00040 0.00043 0.00043 0.00057 0.00056 0.00056 0.00070 -0.00008 -0.00018 -0.00033 -0.00010 -0.00020 -0.00034 -0.00008 -0.00018 -0.00032 -0.00030 -0.00031 -0.00028 -0.00029 -0.00020 0.00001 -0.00019 0.00001 0.00004 0.00011 0.00004 0.00011 0.00024 0.00038 0.00006 0.00020 -0.00016 0.00014 -0.00023 0.00007 0.00009 -0.00019 -0.00005 -0.00033 -0.00005 0.00023 -0.00034 -0.00006 -0.00020 0.00027 -0.00001 0.00016 0.00005 0.00004 -0.00006 -0.00006 0.00016 0.00000 0.00001 0.00013 0.00007 0.00006 0.00003 0.00003 0.00017 0.00002 0.00004 0.00002 0.00011 0.00012 0.00027 0.00011 0.00006 -0.00012 -0.00002 0.00007 0.00004 0.00004 -0.00002 0.00013 0.00010 0.00020 0.00001 0.00013 0.00009 0.00006 -0.00008 0.00007 -0.00004 -0.00002 -0.00013 0.00022 0.00002 0.00004 0.00007 -0.00021 0.00004 0.00011 -0.00034 0.00013 -0.00012 0.00015 -0.00013 -0.00005 0.00013 0.00008 -0.00007 0.00004 0.00003 0.00018 -0.00008 -0.00009 0.00013 -0.00015 -0.00010 -0.00019 0.00011 0.00022 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-0.00006 -0.00031 -0.00011 -0.00036 -0.00016 0.00009 -0.00034 -0.00010 3.45017 2.78548 2.76827 2.41789 2.79249 2.80598 2.60645 2.73473 2.65760 1.92742 2.93861 2.92555 2.09529 2.92673 2.08495 2.08720 2.91587 2.08427 2.08897 2.09268 2.08162 2.10554 2.86135 2.71377 2.69329 2.70352 2.65283 2.06808 2.63850 2.07075 2.07988 2.10146 2.09294 2.66317 2.06422 1.97894 1.96134 2.22320 2.09748 2.23616 2.03567 2.01130 1.81325 1.95890 1.92681 1.95309 1.94048 1.87247 1.82368 1.94929 1.89827 1.97696 1.91570 1.89791 1.79827 1.96390 1.93138 1.96046 1.92010 1.88913 1.79459 1.91849 1.91163 1.95391 1.99874 1.88455 2.00698 1.84458 1.89157 1.96217 1.85323 1.90319 2.09046 2.08814 2.10276 2.25480 1.97137 2.05561 2.20389 2.00532 2.07390 2.15762 2.02731 2.09801 2.10532 2.08798 2.08989 1.84462 1.94708 1.94520 1.90958 1.90729 1.90871 2.04301 2.12181 2.11835 2.06856 2.08393 2.13068 1.03161 -3.07664 -1.03857 3.07141 0.99751 -1.14162 0.00530 2.11860 -2.07653 -3.08398 -0.97068 1.11737 0.37879 -1.70440 2.51092 -2.81088 1.38911 -0.67875 3.13302 -0.07372 0.04738 3.12383 1.41265 -0.69923 -2.77904 -1.71709 2.45423 0.37441 -0.06636 3.08805 3.06351 -0.06527 -0.38860 -2.53210 1.65637 -2.50578 1.63390 -0.46082 1.68388 -0.45962 -2.55435 -0.83116 1.37145 -2.86136 1.19962 -2.88095 -0.83057 -2.95066 -0.74805 1.30233 0.61685 2.73229 -1.43502 2.74223 -1.42551 0.69037 -1.41607 0.69938 2.81525 -0.60077 1.45761 -2.67293 -2.71855 -0.66017 1.49248 1.45903 -2.76577 -0.61313 -2.70279 0.37979 0.50385 -2.69675 -0.03207 3.09625 -3.11224 0.01608 -3.11383 0.00400 -0.02392 3.09391 3.12962 -0.01148 -0.00018 -3.14127 0.01441 -3.13356 -3.10250 0.03272 3.13699 -0.00979 -0.00510 3.13130 3.13928 0.00292 0.00405 -3.13231 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000138 0.000021 0.007366 0.001225 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.272056e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 11 12 12 13 14 14 15 15 16 16 16 17 17 18 10 16 11 6 9 11 10 13 27 7 10 19 8 20 21 9 22 23 24 25 26 12 13 14 15 17 28 18 29 30 31 32 18 33 1.8259 1.4739 1.4649 1.2794 1.4777 1.4848 1.3793 1.4472 1.4063 1.0199 1.555 1.5481 1.1087 1.5487 1.1033 1.1045 1.5429 1.1029 1.1054 1.1074 1.1015 1.1141 1.514 1.436 1.4252 1.4307 1.4038 1.0943 1.3962 1.0958 1.1006 1.112 1.1075 1.4092 1.0923 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 10 6 6 9 10 10 13 4 4 4 7 7 10 6 6 6 8 8 20 7 7 7 9 9 22 4 4 4 8 8 24 2 2 2 5 5 6 3 3 4 11 11 13 5 5 12 12 12 17 13 13 18 2 2 2 30 30 31 14 14 18 1 1 15 2 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 16 9 11 11 13 27 27 7 10 19 10 19 19 8 20 21 20 21 21 9 22 23 22 23 23 8 24 25 24 25 25 5 6 26 6 26 26 4 12 12 13 14 14 12 15 15 17 28 28 18 29 29 30 31 32 31 32 32 18 33 33 15 17 17 113.3772 112.3714 127.3768 120.1815 128.119 116.6374 115.2398 103.8993 112.224 110.3968 111.9013 111.1777 107.2969 104.4869 111.6794 108.7823 113.2641 109.7682 108.734 103.041 112.5261 110.6525 112.322 110.0178 108.237 102.8204 109.911 109.533 111.9563 114.5122 107.9853 114.9967 105.6977 108.3727 112.4114 106.1843 109.0455 119.7795 119.6397 120.476 129.1692 112.9577 117.7929 126.277 114.9002 118.8187 123.6101 116.1723 120.2036 120.6193 119.639 119.7417 105.6981 111.5548 111.4457 109.405 109.2735 109.3738 117.058 121.5665 121.3743 118.5167 119.3946 122.0882 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 16 16 16 10 10 10 9 9 9 11 11 11 6 6 6 11 11 11 6 6 9 9 13 13 13 27 27 27 10 10 27 27 4 4 4 10 10 10 19 19 19 4 4 4 7 7 7 19 19 19 6 6 6 20 20 20 21 21 21 7 7 7 22 22 22 23 23 23 3 3 4 4 11 11 14 14 11 11 13 13 5 5 12 12 12 12 28 28 13 13 29 29 14 14 33 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 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 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 10 10 10 16 16 16 6 6 6 6 6 6 9 9 9 9 9 9 11 11 11 11 10 10 10 10 10 10 13 13 13 13 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 18 18 18 5 6 26 30 31 32 7 10 19 7 10 19 8 24 25 8 24 25 3 12 3 12 2 6 26 2 6 26 12 15 12 15 8 20 21 8 20 21 8 20 21 2 5 26 2 5 26 2 5 26 9 22 23 9 22 23 9 22 23 4 24 25 4 24 25 4 24 25 13 14 13 14 5 15 5 15 17 28 17 28 18 29 18 29 18 33 18 33 1 17 1 17 1 15 1 59.1349 -176.2552 -59.4788 175.7661 56.9444 -65.6286 0.2616 121.3395 -119.0177 -176.6601 -55.5821 64.0607 21.7331 -97.6249 143.8881 -161.0965 79.5454 -38.9416 179.414 -4.3213 2.7074 178.9721 80.9649 -40.0453 -159.2044 -98.2847 140.7051 21.546 -3.8723 176.8765 175.3862 -3.8651 -22.2267 -145.0264 94.9567 -143.5207 93.6796 -26.3373 96.5181 -26.2816 -146.2985 -47.608 78.5988 -163.9284 68.7473 -165.0459 -47.5731 -169.0446 -42.8378 74.6351 35.323 156.53 -82.2455 157.085 -81.7079 39.5165 -81.1791 40.0279 161.2524 -34.4285 83.497 -153.1551 -155.7742 -37.8488 85.4991 83.5864 -158.4882 -35.1403 -154.7936 21.8297 28.9365 -154.4402 -1.8066 177.4182 -178.2918 0.9331 -178.4114 0.2322 -1.3703 177.2734 179.2802 -0.6943 -0.0309 -180.0053 0.8217 -179.5542 -177.7698 1.8543 179.7399 -0.5434 -0.2857 179.431 179.8766 0.1623 0.2517 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 251.60429999999985 AuxInfo=1/0/N:16,8,7,17,14,9,15,18,12,13,6,10,11,1,5,4,3,2/CRV:4.3,5.3,7.3,8.3,9.3,10.3,13.3,17.1/rA:33ClOO1NNCCCCCC3C3C3C3C3CC3C3HHHHHHHHHHHHHHH/rB:;;;;s4;s6;s7;s4s8;s2s5s6;s3s4;s11;s5s12;s12;s13;s2;s14;s1s15s17;s6;s7;s7;s8;s8;s9;s9;s10;s5;s14;s15;s16;s16;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.121097 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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 H 1S|2S|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 0.74381 1.22405 0.97430 1.00989 1.08715 0.92204 1.78543 1.80206 1.80161 0.22810 0.22703 0.22759 0.71006 0.91862 0.90707 0.57269 0.92226 0.94633 1.13229 0.85943 0.93948 0.89504 1.28667 1.12949 1.03627 0.43779 0.29226 0.20605 1.13243 0.85927 0.96630 0.85265 1.31695 1.05705 1.03767 0.45118 0.29027 0.29903 1.15915 0.83102 0.81972 0.69355 0.97702 1.02660 1.10035 0.09689 0.21425 0.24904 1.15901 0.83119 0.80956 0.72543 0.95683 0.97953 1.21927 0.08201 0.15037 0.49147 1.17429 0.81402 0.73453 0.57601 0.92420 0.81654 0.88441 0.06415 0.01884 0.10025 1.17423 0.81418 0.72399 0.63581 0.85129 0.89913 0.94067 0.09325 0.10697 0.24701 1.17422 0.81421 0.72533 0.61755 0.92549 0.87028 0.89669 0.21648 0.08430 0.13569 1.17426 0.81423 0.73719 0.60369 0.78896 0.94127 0.93268 0.04991 0.20503 0.12490 1.17440 0.81400 0.74643 0.56617 0.80146 0.96800 0.78883 0.09944 0.20465 0.02178 1.17440 0.81393 0.78695 0.20624 0.89514 0.82866 0.81766 0.07489 0.11921 0.10722 1.17423 0.81387 0.74739 0.44922 0.90987 0.89729 0.84302 -0.00497 -0.12863 0.20995 1.17433 0.81388 0.76532 0.27720 0.90012 0.89445 0.80531 -0.09488 -0.10014 0.13525 1.17439 0.81396 0.75678 0.55657 0.91330 0.94560 0.75320 0.01859 0.18817 0.20847 1.17425 0.81405 0.73977 0.53632 0.90011 0.91897 0.83956 0.03133 0.21222 0.25653 1.17428 0.81430 0.74865 0.65320 0.95378 0.78280 0.93377 0.19929 0.08983 0.18260 1.17429 0.81406 0.74691 0.51382 0.93944 0.90561 0.81133 0.10975 0.02280 0.21944 1.17436 0.81394 0.75391 0.60406 0.81487 0.95348 0.83721 -0.06679 0.04444 0.22406 0.51886 0.20559 0.51877 0.24959 0.51570 0.23984 0.51714 0.24490 0.51814 0.26137 0.51752 0.24179 0.51600 0.22868 0.52327 0.24223 0.50326 0.19742 0.51239 0.21440 0.51661 0.25337 0.51665 0.23792 0.52050 0.28396 0.51726 0.24981 0.51609 0.22778 3.1743 4.5710 3.3394 6.4901 -112.5267 -102.6275 -116.0673 2.5321 6.0857 -5.3341 -2.1195 7.7796 -5.6601 2.5321 6.0857 -5.3341 155.9681 21.7120 -11.6156 20.7509 -30.2018 -4.2591 37.3788 11.5370 3.0624 -7.9999 -5125.6449 -1369.9838 -581.3352 70.4389 101.0479 86.2619 -33.3964 59.4817 -33.1353 -1027.5473 -950.2936 -346.5162 14.9054 18.9551 27.5176 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 251.60429999999985 AuxInfo=1/0/N:16,8,7,17,14,9,15,18,12,13,6,10,11,1,5,4,3,2/CRV:4.3,5.3,7.3,8.3,9.3,10.3,13.3,17.1/rA:33ClOO1NNCCCCCC3C3C3C3C3CC3C3HHHHHHHHHHHHHHH/rB:;;;;s4;s6;s7;s4s8;s2s5s6;s3s4;s11;s5s12;s12;s13;s2;s14;s1s15s17;s6;s7;s7;s8;s8;s9;s9;s10;s5;s14;s15;s16;s16;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.292485 0.000000 6.761854 4.208742 0.000000 7.077440 2.747013 2.300498 0.000000 5.156445 2.463593 4.434589 3.163289 0.000000 7.066834 2.409036 3.701122 1.477698 2.489810 0.000000 8.608184 2.999324 4.645981 2.388662 3.844883 1.555037 0.000000 9.261927 3.905500 4.193554 2.366870 4.906500 2.453902 1.548729 0.000000 8.514412 3.447519 2.767224 1.484837 4.527434 2.461414 2.420243 1.542923 0.000000 6.566072 1.473870 4.331547 2.512082 1.447190 1.548067 2.571097 3.758329 3.590846 0.000000 6.160048 3.299542 1.279410 1.379304 3.224801 2.561379 3.743230 3.665070 2.483242 3.145234 0.000000 4.660317 3.640319 2.417651 2.512565 2.535623 3.048448 4.533964 4.834767 3.882335 3.150284 1.514014 0.000000 4.125538 3.343127 3.747214 3.173970 1.406253 3.047906 4.584416 5.312974 4.643947 2.566018 2.664732 1.436011 0.000000 4.091198 4.997483 2.748390 3.690508 3.785809 4.395523 5.847168 5.958353 4.897562 4.563737 2.450855 1.425194 2.449870 0.000000 2.778003 4.582670 4.851664 4.574532 2.391377 4.391366 5.917588 6.697561 6.048751 3.788467 3.922649 2.467745 1.430708 2.790288 0.000000 7.424368 1.464911 5.328215 4.162500 2.971516 3.761531 4.310547 5.315671 4.866979 2.455938 4.489550 4.530207 3.939032 5.778435 4.874897 0.000000 2.800944 5.907581 4.134982 4.949922 4.273913 5.419144 6.940355 7.214156 6.241452 5.358707 3.790607 2.493364 2.873775 1.403827 2.454708 6.464934 0.000000 1.825858 5.696982 4.987048 5.272123 3.689176 5.378287 6.932562 7.498415 6.696645 5.004415 4.335225 2.834624 2.455849 2.399230 1.396213 6.042034 1.409182 0.000000 6.654115 3.356440 4.107953 2.134227 2.595345 1.108744 2.212054 3.026384 3.201721 2.155569 2.929606 3.069121 2.967465 4.274327 4.125337 4.583727 5.152917 5.053257 0.000000 8.966014 3.827884 5.572347 3.300007 4.286082 2.214267 1.103295 2.228362 3.396276 3.123314 4.607058 5.220851 5.111112 6.508341 6.328402 5.005643 7.500403 7.385248 2.409090 0.000000 9.029506 2.554770 5.061013 2.922882 4.011417 2.178076 1.104483 2.185295 2.831162 2.579737 4.208817 5.000514 4.934571 6.373648 6.269865 3.691594 7.454212 7.371477 3.050036 1.794406 0.000000 10.311125 4.459249 4.970983 3.328889 5.809622 3.419011 2.218974 1.102941 2.211284 4.546653 4.591131 5.836915 6.307553 6.959211 7.710697 5.769080 8.243845 8.539033 4.063400 2.749780 2.448423 0.000000 9.339236 4.778948 4.466475 2.811597 5.347585 2.886915 2.197303 1.105415 2.184085 4.370045 3.973460 5.058777 5.608316 6.044350 6.914736 6.214867 7.265741 7.613257 3.071282 2.473329 3.087482 1.789279 0.000000 8.933942 3.185786 3.046828 2.133307 4.800189 3.034237 2.880964 2.210114 1.107384 3.778247 2.930059 4.321810 5.017765 5.357630 6.430584 4.461321 6.695060 7.121022 3.972781 3.945552 2.865279 2.466931 3.093936 0.000000 8.736300 4.423095 2.494576 2.124077 5.283153 3.327427 3.390991 2.236986 1.101491 4.528717 2.656841 4.127539 5.143397 4.867050 6.478259 5.816914 6.255006 6.921357 3.857649 4.257035 3.903421 2.781306 2.457057 1.786854 0.000000 7.130193 2.109214 5.414761 3.442758 2.057791 2.182539 2.710906 4.158887 4.347490 1.114144 4.221151 4.171496 3.387780 5.560792 4.404923 2.696710 6.242791 5.719741 2.581151 2.924941 2.571657 4.830493 4.747784 4.524522 5.348727 0.000000 5.045340 3.058383 5.420385 4.161591 1.019947 3.335009 4.545756 5.753978 5.490782 2.111447 4.229606 3.400159 2.059378 4.505339 2.473281 3.146349 4.734154 3.867649 3.336776 4.835344 4.616043 6.615826 6.193532 5.721131 6.283706 2.251153 0.000000 4.970734 5.512626 2.312459 3.846292 4.668117 4.836174 6.151564 5.984151 4.796476 5.230566 2.532161 2.145834 3.422599 1.094343 3.883773 6.398654 2.171182 3.402561 4.787869 6.876857 6.708891 6.928260 6.015455 5.253358 4.530431 6.278353 5.472248 0.000000 2.886330 4.882586 5.843705 5.309973 2.585002 4.867562 6.310921 7.281844 6.780676 4.025937 4.839165 3.462344 2.190486 3.885926 1.095771 4.936080 3.439456 2.160577 4.576351 6.606885 6.579444 8.265233 7.532724 7.124738 7.319681 4.393696 2.210469 4.979391 0.000000 8.226677 2.056663 5.557192 4.623635 3.978020 4.461249 4.815079 5.617499 5.065666 3.364967 4.928378 5.177271 4.798395 6.356175 5.760894 1.100637 7.120178 6.825882 5.399293 5.605783 4.058455 5.909426 6.609113 4.432270 5.973983 3.652678 4.222489 6.848823 5.894174 0.000000 7.888846 2.139948 6.262227 4.819595 3.305404 4.104674 4.455604 5.667197 5.500376 2.723326 5.320043 5.293214 4.506590 6.589265 5.340670 1.111976 7.196961 6.619010 4.830881 4.943236 3.754503 6.063083 6.543796 5.161644 6.523331 2.486984 3.218210 7.281813 5.203576 1.805864 0.000000 6.550405 2.135139 5.328700 4.485810 2.728144 4.181197 5.033785 6.016342 5.410262 2.786961 4.500355 4.215581 3.482844 5.317850 4.177112 1.107482 5.814640 5.290019 4.850123 5.715263 4.580955 6.591784 6.830789 5.086931 6.263116 3.158548 2.761034 6.029403 4.187110 1.800723 1.811092 0.000000 2.948457 6.945252 4.752246 5.858228 5.365633 6.429431 7.926528 8.089326 7.063769 6.438907 4.632520 3.482396 3.966105 2.183899 3.445508 7.489726 1.092336 2.186731 6.135594 8.488736 8.471358 9.110917 8.077782 7.524203 6.947922 7.332028 5.801017 2.526415 4.340188 8.094371 8.251031 6.808868 0.000000 0.7210027 0.2240976 0.1932051 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= 210 211 211 211 211 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 10153 NPrTT= 51143 LenC2= 9179 LenP2D= 30091. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 5.25D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 210 210 211 211 211 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1222.95832202595 -1222.73393491940 0.224387106548 -1223.09642399982 -0.362489080417 -1223.24839748518 -0.151973485362 -1223.29343280851 -0.045035323335 -1223.30412131740 -0.010688508891 -1223.30498660193 -0.000865284524 -1223.30516845477 -0.000181852845 -1223.30520241602 -0.000033961250 -1223.30528672127 -0.000084305242 -1223.30528665370 0.000000067564 -1223.30528730546 -0.000000651757 -1223.30528742802 -0.000000122566 -1223.30528754535 -0.000000117328 -1223.30528754979 -0.000000004438 -1223.30528755009 -0.000000000302 -1223.30528755014 -0.000000000046 -1223.30528755013 0.000000000006 -1223.30528755 18 1.219571419563e+03 -5.829791856008e+03 1.908851195842e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339680. IVT= 163804 IEndB= 163804 NGot= 939524096 MDV= 654436037 LenX= 654436037 LenY= 654388072 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.24888292e+00 1.79836096e+00 1.31383065e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 17 8 8 7 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 -0.042868016 0.013818446 0.009592943 0.027025417 -0.024534927 -0.010622061 0.011182465 -0.047178541 -0.036651672 -0.007726356 -0.009575754 0.000599630 0.002764335 0.012374706 0.010085037 0.003295258 -0.002438064 -0.003603475 0.004207783 0.007100801 0.002946943 0.005101520 -0.003359442 0.005021184 0.004870097 -0.008919796 -0.014340379 -0.017364690 0.003347938 0.015602937 -0.000504062 0.036167691 0.025472021 0.010369849 -0.010005501 0.001143667 -0.017270164 -0.000030463 0.006967856 -0.003371654 0.001270324 0.001536558 -0.007538640 0.011888318 0.002645539 -0.000687300 0.010576628 -0.017480796 -0.005002893 -0.023810603 -0.005879105 0.037474443 0.005876893 -0.004335187 -0.006847010 0.008698056 0.006555532 -0.000332142 0.003214099 0.005644104 -0.000650838 0.004465575 -0.004678232 0.005716240 -0.001076091 -0.000947860 -0.000360132 -0.004875269 0.004413068 0.007551888 -0.002257276 -0.007339006 -0.002214869 -0.005086440 -0.003244372 0.000603151 0.009690762 0.008081654 -0.003863126 0.001688844 0.001469278 0.007183037 -0.000347974 -0.003018877 -0.000704335 0.004320347 0.001381641 0.004224139 -0.001235806 -0.004028971 -0.000425308 0.010736136 0.006651785 -0.009085117 0.002162962 0.000178217 -0.004752971 -0.002666578 0.000180400 0.047178541 0.012310467 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1223.32835240379 -1223.32837304607 -0.000020642282 -1223.32837242086 0.000000625218 -1223.32837316867 -0.000000747811 -1223.32837320370 -0.000000035036 -1223.32837321103 -0.000000007323 -1223.32837321163 -0.000000000607 -1223.32837321166 -0.000000000031 -1223.32837321165 0.000000000017 -1223.32837321 9 1.218349309526e+03 -5.781478151769e+03 1.885526446176e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339680. IVT= 163804 IEndB= 163804 NGot= 939524096 MDV= 654436037 LenX= 654436037 LenY= 654388072 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= 23871 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 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 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|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 0.74383 1.22402 0.97458 1.01035 1.08725 0.92935 1.78414 1.80157 1.80187 0.22876 0.22745 0.22792 0.68628 0.90766 0.90624 0.61205 0.94264 0.97106 1.13242 0.85933 0.94639 0.91394 1.27119 1.11553 1.01799 0.44610 0.31986 0.22574 1.13251 0.85921 0.96843 0.87169 1.30961 1.02970 1.03907 0.46866 0.29363 0.33473 1.15921 0.83099 0.82216 0.71197 0.96509 1.02792 1.08395 0.09085 0.22629 0.25511 1.15906 0.83119 0.81054 0.73728 0.95119 0.97406 1.20805 0.08660 0.16487 0.49044 1.17436 0.81404 0.73363 0.58718 0.91653 0.80283 0.87561 0.06657 0.00888 0.12163 1.17428 0.81420 0.72341 0.64983 0.83590 0.89464 0.93592 0.08996 0.12068 0.22801 1.17428 0.81424 0.72409 0.63572 0.91339 0.86322 0.88760 0.19523 0.10047 0.14592 1.17433 0.81423 0.73676 0.62204 0.76513 0.94388 0.92172 0.04601 0.20135 0.12691 1.17449 0.81403 0.74428 0.58753 0.79117 0.95590 0.77350 0.10788 0.16970 0.03236 1.17448 0.81397 0.78547 0.24376 0.88444 0.82467 0.79664 0.06752 0.10341 0.12107 1.17429 0.81391 0.74465 0.47815 0.90188 0.88388 0.83608 -0.01307 -0.12479 0.20921 1.17440 0.81390 0.76395 0.33444 0.88816 0.87745 0.79714 -0.10409 -0.11981 0.15137 1.17442 0.81397 0.75731 0.57110 0.91047 0.94123 0.74818 -0.00075 0.19060 0.21065 1.17427 0.81408 0.74086 0.54516 0.89197 0.92043 0.83855 0.03754 0.19867 0.25792 1.17436 0.81432 0.74787 0.66565 0.95488 0.77664 0.90070 0.20631 0.09677 0.17093 1.17433 0.81411 0.74714 0.53669 0.93515 0.89330 0.80658 0.11711 0.04427 0.22082 1.17453 0.81392 0.75331 0.64397 0.76776 0.93461 0.82423 -0.06013 -0.00097 0.22035 0.51533 0.22099 0.51493 0.26066 0.51185 0.24568 0.51337 0.26024 0.51415 0.26572 0.51208 0.24934 0.51081 0.22884 0.51521 0.26368 0.50069 0.19958 0.50739 0.21002 0.51217 0.25074 0.51307 0.24378 0.51258 0.29284 0.51193 0.26328 0.51126 0.23013 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 Cl O O N 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 -0.067030 -0.248470 -0.307233 -0.173532 -0.413290 -0.101267 -0.466832 -0.454165 -0.352372 -0.150826 0.184570 0.095819 0.423074 -0.317187 -0.419454 -0.508424 -0.289497 -0.071572 0.263682 0.224409 0.242473 0.226390 0.220131 0.238587 0.260344 0.221109 0.299736 0.282597 0.237092 0.243154 0.194585 0.224794 0.258605 0.00000 1.36274035e+00 1.99636037e+00 1.11795486e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.4637 5.0742 2.8416 6.7690 -115.0667 -104.2186 -114.7496 3.3315 5.0483 -4.3818 -3.7217 7.1264 -3.4046 3.3315 5.0483 -4.3818 183.9260 33.2824 -21.6747 23.5535 -30.3751 -12.3926 44.3028 12.4125 1.9341 -9.9308 -5505.2369 -1415.8724 -562.9789 79.5453 108.0935 81.4090 -41.1443 60.5361 -39.4965 -1067.6880 -991.9102 -344.9350 13.3022 18.5352 26.9459 0 -1223.3283732 4.263E-9 3.924E-5 -2.767022,5.2982756,-2.5312535,2.4768642,3.7532842,-3.2577412 C01 [X(C13H15Cl1N2O2)] 1.3627403 1.9963604 1.1179549 @ 0.000018627 -0.000001014 -0.000016193 0.000027918 0.000012542 -0.000000236 0.000020536 -0.000128240 -0.000059403 -0.000006223 -0.000034163 -0.000004888 0.000041699 0.000040603 -0.000022227 0.000014295 -0.000001298 -0.000006128 0.000017882 -0.000017172 0.000046885 0.000058280 0.000025760 0.000026752 -0.000043464 0.000023376 -0.000017031 -0.000037354 -0.000003486 -0.000001630 0.000049835 0.000087216 0.000037137 0.000070717 0.000001308 0.000014357 -0.000185793 -0.000002257 0.000005492 -0.000057578 0.000050137 0.000028675 0.000067473 -0.000018276 -0.000028674 0.000034408 -0.000058666 -0.000066657 0.000028736 -0.000095044 -0.000060119 -0.000073206 0.000072514 0.000032072 -0.000023993 0.000012685 0.000014483 -0.000000497 0.000006516 0.000008102 -0.000025184 -0.000003965 -0.000031982 0.000004757 0.000004735 0.000018199 -0.000017416 -0.000021149 0.000007370 0.000023158 -0.000013623 -0.000004282 -0.000009361 -0.000028349 -0.000015630 0.000000217 0.000028941 0.000038067 0.000002663 -0.000001011 0.000031388 0.000026125 -0.000010142 -0.000021664 0.000003061 0.000014684 -0.000012352 0.000006694 -0.000016524 0.000011649 -0.000001877 0.000043695 0.000021212 -0.000027786 0.000027312 0.000022910 -0.000007347 0.000002354 0.000004345 251.60429999999985 AuxInfo=1/0/N:16,8,7,17,14,9,15,18,12,13,6,10,11,1,5,4,3,2/CRV:4.3,5.3,7.3,8.3,9.3,10.3,13.3,17.1/rA:33ClOO1NNCCCCCC3C3C3C3C3CC3C3HHHHHHHHHHHHHHH/rB:;;;;s4;s6;s7;s4s8;s2s5s6;s3s4;s11;s5s12;s12;s13;s2;s14;s1s15s17;s6;s7;s7;s8;s8;s9;s9;s10;s5;s14;s15;s16;s16;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2097 CBGUSER 000146635 EM64L-G09RevD.01 20-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C13H15ClN2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 251.60429999999985 0 1 AuxInfo=1/0/N:16,8,7,17,14,9,15,18,12,13,6,10,11,1,5,4,3,2/CRV:4.3,5.3,7.3,8.3,9.3,10.3,13.3,17.1/rA:33ClOO1NNCCCCCC3C3C3C3C3CC3C3HHHHHHHHHHHHHHH/rB:;;;;s4;s6;s7;s4s8;s2s5s6;s3s4;s11;s5s12;s12;s13;s2;s14;s1s15s17;s6;s7;s7;s8;s8;s9;s9;s10;s5;s14;s15;s16;s16;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8528.inp" -scrdir="/scratch/" chk=000146635-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 000146635 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 35 16 16 14 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 34.9688527 15.9949146 15.9949146 14.0030740 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 3 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000213 0.000049 0.025959 0.007730 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.739555e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1454.2739902311 218 504 218 70 70 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 33 33 33 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 0 251.60429999999985 AuxInfo=1/0/N:16,8,7,17,14,9,15,18,12,13,6,10,11,1,5,4,3,2/CRV:4.3,5.3,7.3,8.3,9.3,10.3,13.3,17.1/rA:33ClOO1NNCCCCCC3C3C3C3C3CC3C3HHHHHHHHHHHHHHH/rB:;;;;s4;s6;s7;s4s8;s2s5s6;s3s4;s11;s5s12;s12;s13;s2;s14;s1s15s17;s6;s7;s7;s8;s8;s9;s9;s10;s5;s14;s15;s16;s16;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.292486 0.000000 6.761853 4.208742 0.000000 7.077440 2.747014 2.300498 0.000000 5.156446 2.463592 4.434589 3.163290 0.000000 7.066834 2.409036 3.701122 1.477699 2.489810 0.000000 8.608184 2.999324 4.645981 2.388662 3.844883 1.555038 0.000000 9.261928 3.905500 4.193555 2.366870 4.906501 2.453902 1.548729 0.000000 8.514412 3.447519 2.767224 1.484838 4.527434 2.461414 2.420243 1.542924 0.000000 6.566072 1.473870 4.331547 2.512082 1.447190 1.548066 2.571096 3.758329 3.590846 0.000000 6.160048 3.299542 1.279410 1.379304 3.224801 2.561379 3.743230 3.665071 2.483242 3.145234 0.000000 4.660317 3.640319 2.417651 2.512565 2.535623 3.048448 4.533965 4.834767 3.882335 3.150285 1.514014 0.000000 4.125538 3.343127 3.747213 3.173970 1.406254 3.047906 4.584417 5.312974 4.643947 2.566018 2.664731 1.436010 0.000000 4.091199 4.997483 2.748390 3.690508 3.785810 4.395523 5.847168 5.958353 4.897562 4.563738 2.450855 1.425194 2.449869 0.000000 2.778004 4.582670 4.851664 4.574531 2.391377 4.391366 5.917588 6.697561 6.048751 3.788467 3.922648 2.467744 1.430708 2.790287 0.000000 7.424368 1.464911 5.328215 4.162501 2.971516 3.761531 4.310547 5.315672 4.866979 2.455938 4.489550 4.530207 3.939033 5.778435 4.874897 0.000000 2.800943 5.907581 4.134982 4.949922 4.273914 5.419144 6.940356 7.214156 6.241453 5.358708 3.790607 2.493365 2.873775 1.403827 2.454708 6.464935 0.000000 1.825859 5.696982 4.987047 5.272122 3.689176 5.378286 6.932561 7.498415 6.696644 5.004415 4.335225 2.834623 2.455848 2.399230 1.396213 6.042034 1.409182 0.000000 6.654116 3.356439 4.107952 2.134227 2.595345 1.108743 2.212054 3.026384 3.201721 2.155569 2.929606 3.069121 2.967465 4.274327 4.125337 4.583727 5.152917 5.053256 0.000000 8.966015 3.827884 5.572347 3.300008 4.286082 2.214267 1.103295 2.228361 3.396276 3.123313 4.607058 5.220851 5.111113 6.508341 6.328402 5.005643 7.500403 7.385248 2.409091 0.000000 9.029506 2.554770 5.061013 2.922883 4.011416 2.178076 1.104484 2.185295 2.831163 2.579737 4.208817 5.000514 4.934571 6.373648 6.269865 3.691594 7.454212 7.371476 3.050036 1.794406 0.000000 10.311124 4.459248 4.970983 3.328889 5.809621 3.419011 2.218974 1.102940 2.211284 4.546652 4.591131 5.836914 6.307553 6.959211 7.710697 5.769079 8.243845 8.539033 4.063400 2.749779 2.448423 0.000000 9.339236 4.778947 4.466475 2.811596 5.347585 2.886915 2.197303 1.105415 2.184084 4.370045 3.973459 5.058777 5.608315 6.044349 6.914735 6.214866 7.265741 7.613256 3.071282 2.473328 3.087482 1.789279 0.000000 8.933942 3.185786 3.046828 2.133307 4.800189 3.034237 2.880964 2.210114 1.107384 3.778247 2.930059 4.321810 5.017765 5.357630 6.430583 4.461321 6.695060 7.121022 3.972781 3.945552 2.865279 2.466931 3.093936 0.000000 8.736301 4.423095 2.494577 2.124078 5.283153 3.327428 3.390991 2.236986 1.101491 4.528717 2.656842 4.127540 5.143397 4.867051 6.478260 5.816915 6.255007 6.921357 3.857649 4.257035 3.903421 2.781305 2.457056 1.786854 0.000000 7.130193 2.109214 5.414761 3.442759 2.057790 2.182539 2.710907 4.158888 4.347490 1.114144 4.221151 4.171495 3.387780 5.560792 4.404922 2.696709 6.242791 5.719740 2.581151 2.924941 2.571657 4.830493 4.747784 4.524522 5.348727 0.000000 5.045341 3.058383 5.420385 4.161592 1.019947 3.335009 4.545756 5.753979 5.490783 2.111447 4.229606 3.400159 2.059379 4.505339 2.473281 3.146349 4.734154 3.867649 3.336776 4.835344 4.616043 6.615826 6.193532 5.721131 6.283707 2.251153 0.000000 4.970734 5.512625 2.312458 3.846291 4.668117 4.836173 6.151563 5.984151 4.796476 5.230566 2.532160 2.145834 3.422598 1.094343 3.883773 6.398654 2.171183 3.402561 4.787868 6.876857 6.708891 6.928259 6.015454 5.253357 4.530431 6.278353 5.472248 0.000000 2.886330 4.882586 5.843704 5.309973 2.585002 4.867562 6.310922 7.281844 6.780676 4.025937 4.839165 3.462343 2.190486 3.885926 1.095771 4.936080 3.439455 2.160576 4.576351 6.606886 6.579444 8.265232 7.532723 7.124738 7.319681 4.393695 2.210469 4.979391 0.000000 8.226677 2.056662 5.557192 4.623635 3.978019 4.461249 4.815079 5.617500 5.065666 3.364966 4.928378 5.177271 4.798395 6.356174 5.760893 1.100637 7.120178 6.825881 5.399293 5.605783 4.058455 5.909426 6.609112 4.432270 5.973984 3.652678 4.222489 6.848823 5.894173 0.000000 7.888847 2.139948 6.262228 4.819596 3.305403 4.104674 4.455604 5.667197 5.500376 2.723326 5.320044 5.293214 4.506591 6.589266 5.340671 1.111976 7.196962 6.619009 4.830882 4.943236 3.754503 6.063082 6.543796 5.161644 6.523331 2.486985 3.218210 7.281813 5.203577 1.805864 0.000000 6.550405 2.135139 5.328700 4.485811 2.728144 4.181198 5.033786 6.016343 5.410262 2.786962 4.500355 4.215581 3.482845 5.317850 4.177112 1.107483 5.814640 5.290018 4.850123 5.715263 4.580955 6.591783 6.830789 5.086931 6.263117 3.158548 2.761035 6.029403 4.187110 1.800723 1.811093 0.000000 2.948458 6.945252 4.752246 5.858228 5.365634 6.429431 7.926529 8.089327 7.063769 6.438908 4.632520 3.482396 3.966104 2.183899 3.445508 7.489726 1.092336 2.186732 6.135594 8.488737 8.471358 9.110917 8.077781 7.524202 6.947923 7.332027 5.801017 2.526416 4.340188 8.094371 8.251032 6.808868 0.000000 C13H15ClN2O2 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 0 251.60429999999985 AuxInfo=1/0/N:16,8,7,17,14,9,15,18,12,13,6,10,11,1,5,4,3,2/CRV:4.3,5.3,7.3,8.3,9.3,10.3,13.3,17.1/rA:33ClOO1NNCCCCCC3C3C3C3C3CC3C3HHHHHHHHHHHHHHH/rB:;;;;s4;s6;s7;s4s8;s2s5s6;s3s4;s11;s5s12;s12;s13;s2;s14;s1s15s17;s6;s7;s7;s8;s8;s9;s9;s10;s5;s14;s15;s16;s16;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7210027 0.2240976 0.1932050 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= 10153 NPrTT= 51143 LenC2= 9179 LenP2D= 30091. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 5.25D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 210 210 211 211 211 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1223.00166759749 -1222.22599519222 0.775672405273 -1222.92343074227 -0.697435550050 -1223.23819155859 -0.314760816318 -1223.30748411853 -0.069292559942 -1223.32366476275 -0.016180644222 -1223.32736893935 -0.003704176601 -1223.32814052137 -0.000771582016 -1223.32825909229 -0.000118570919 -1223.32827482404 -0.000015731751 -1223.32827746895 -0.000002644907 -1223.32838216153 -0.000104692587 -1223.32838223344 -0.000000071903 -1223.32838238176 -0.000000148324 -1223.32838254738 -0.000000165618 -1223.32838262982 -0.000000082438 -1223.32838263165 -0.000000001837 -1223.32838263172 -0.000000000063 -1223.32838263171 0.000000000002 -1223.32838263177 -0.000000000053 -1223.32838263 20 1.218349234339e+03 -5.781477889459e+03 1.885526282258e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=290340476. IVT= 164600 IEndB= 164600 NGot= 2818572288 MDV= 2533483433 LenX= 2533483433 LenY= 2533435468 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= 23871 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 2818571736 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=290185693. 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.04D-14 1.00D-09 XBig12= 4.05D+02 1.05D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.04D-14 1.00D-09 XBig12= 1.01D+02 1.81D+00. 99 vectors produced by pass 2 Test12= 1.04D-14 1.00D-09 XBig12= 4.19D-01 1.25D-01. 99 vectors produced by pass 3 Test12= 1.04D-14 1.00D-09 XBig12= 3.66D-04 2.09D-03. 72 vectors produced by pass 4 Test12= 1.04D-14 1.00D-09 XBig12= 5.73D-08 2.20D-05. 4 vectors produced by pass 5 Test12= 1.04D-14 1.00D-09 XBig12= 6.48D-12 3.02D-07. 2 vectors produced by pass 6 Test12= 1.04D-14 1.00D-09 XBig12= 1.60D-15 4.99D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 474 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 171.53 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 241.370 -2.557 163.561 -0.816 -15.695 109.651 393.014 -8.269 325.921 -7.341 -64.388 193.562 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1970.300S 2017-07-20T17:22:07.000+02:00 -100.70189 -18.77517 -18.71380 -14.03540 -14.02451 -10.00369 -9.98880 -9.97262 -9.96874 -9.95610 -9.94692 -9.92473 -9.92166 -9.91913 -9.91070 -9.90991 -9.90940 -9.90637 -9.18093 -7.00661 -6.99303 -6.99263 -0.95488 -0.93120 -0.87386 -0.85610 -0.80520 -0.75866 -0.72673 -0.71306 -0.67996 -0.67793 -0.63917 -0.60217 -0.59488 -0.57089 -0.54559 -0.53098 -0.50845 -0.49555 -0.48601 -0.45523 -0.44716 -0.43656 -0.41954 -0.41234 -0.40738 -0.39338 -0.38918 -0.38121 -0.37640 -0.36685 -0.36265 -0.35746 -0.34211 -0.33547 -0.32748 -0.31563 -0.31443 -0.31116 -0.30331 -0.29731 -0.28449 -0.26816 -0.26403 -0.22714 -0.22253 -0.19624 -0.19287 -0.18766 -0.06286 -0.03869 -0.01490 0.01213 0.02704 0.04604 0.07416 0.07942 0.09523 0.09694 0.10491 0.10639 0.11019 0.11764 0.12696 0.13252 0.13818 0.14289 0.15270 0.16097 0.16176 0.16581 0.17348 0.17992 0.18575 0.19306 0.20246 0.20798 0.21415 0.22078 0.22795 0.23676 0.24113 0.24678 0.25588 0.26376 0.27141 0.27939 0.28091 0.28332 0.29833 0.31035 0.31471 0.31563 0.32152 0.33035 0.34039 0.34724 0.35238 0.36065 0.36890 0.37202 0.38638 0.39556 0.39857 0.40235 0.41399 0.41632 0.42276 0.42500 0.44422 0.44731 0.45724 0.47402 0.48150 0.48892 0.49977 0.51027 0.51969 0.52741 0.54146 0.55569 0.57459 0.60225 0.61704 0.62542 0.64225 0.67411 0.68098 0.69586 0.71345 0.71596 0.74593 0.76039 0.76921 0.79798 0.81175 0.83170 0.85820 0.87532 0.88464 0.89289 0.90141 0.91445 0.92578 0.94638 0.95710 0.97523 0.98898 1.00704 1.00967 1.01184 1.02350 1.03592 1.06009 1.06329 1.08951 1.09657 1.11201 1.12940 1.14092 1.15826 1.17030 1.19973 1.21475 1.22711 1.25412 1.27275 1.31106 1.34277 1.42957 1.46635 1.52439 1.58774 1.73162 1.76334 5.87622 5.90895 5.91258 8.81509 22.28155 22.47242 22.50605 22.52104 22.53827 22.57293 22.60142 22.61077 22.62585 22.66826 22.68685 22.68930 22.77726 31.51858 31.55761 41.53115 41.58778 217.71747 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 Cl O O N 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 -0.067036 -0.248480 -0.307219 -0.173650 -0.413272 -0.101223 -0.466771 -0.454220 -0.352313 -0.150824 0.184565 0.095849 0.423024 -0.317194 -0.419448 -0.508424 -0.289484 -0.071553 0.263685 0.224395 0.242464 0.226397 0.220136 0.238583 0.260346 0.221123 0.299736 0.282596 0.237085 0.243149 0.194587 0.224793 0.258600 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 Cl O O N N C C C C C C C C C C C C C -0.067036 -0.248480 -0.307219 -0.173650 -0.113536 0.162461 0.000088 -0.007687 0.146615 0.070299 0.184565 0.095849 0.423024 -0.034598 -0.182363 0.154104 -0.030884 -0.071553 0.00000 -1.28532466e+00 2.03143125e+00 -1.14589826e+00 2.41370314e+02 -2.55730137e+00 1.63560984e+02 -8.15719314e-01 -1.56954185e+01 1.09651184e+02 -1.8534 -0.0025 -0.0010 -0.0006 8.9531 13.5657 40.6912 50.5703 75.4160 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 40.5545 50.5299 75.3845 98.5911 105.5322 138.9166 159.1229 169.2257 201.1205 223.5509 243.2535 261.2707 282.3462 292.1124 336.0228 359.4097 378.5379 426.5095 446.8495 465.3071 489.1481 530.8620 562.0586 573.4396 595.3734 631.6355 666.2429 676.2907 691.3256 749.2969 756.2810 819.8317 841.8307 844.8079 866.3077 870.2336 883.8858 916.9834 939.0236 962.3630 976.6901 1010.5159 1027.5646 1059.1126 1087.1971 1091.2574 1110.9086 1115.1295 1124.2536 1139.6734 1143.2558 1180.5207 1186.1831 1197.5515 1241.0500 1250.7226 1259.2672 1279.3437 1301.8104 1310.8398 1321.2946 1329.7804 1334.9642 1345.7810 1367.8826 1402.8876 1406.5026 1429.3809 1456.8673 1465.0529 1473.5482 1475.1092 1478.5597 1490.8261 1505.9065 1542.1693 1579.7283 1611.5913 2931.0452 2935.1769 2978.3754 2994.3135 3011.1371 3016.8016 3024.4158 3076.8237 3084.3497 3094.7803 3112.6781 3137.7467 3158.8089 3184.5982 3553.3498 4.7984 4.8095 3.7926 2.8500 4.2220 2.6020 7.2397 2.9662 1.6597 2.4386 4.2662 6.2094 3.4600 5.5857 4.4996 5.8628 5.9610 5.9391 3.1416 1.1926 6.8368 6.6908 3.0764 3.3762 3.8959 4.7696 5.9023 4.6762 3.5790 3.5083 4.0203 1.5690 3.8320 1.6829 2.6712 2.7667 2.6044 1.9671 2.4070 2.4151 1.3531 4.1151 4.0675 2.0293 2.6843 2.6144 1.4089 1.8726 1.6587 1.4433 1.4869 1.8260 1.8396 2.2944 1.5284 1.3757 2.1366 1.3141 1.4865 1.3311 1.4951 1.3569 1.5908 1.5462 2.1550 5.6911 4.0204 1.1561 1.0535 1.0899 1.2968 1.6190 1.2134 1.0939 1.9309 7.7004 4.6243 7.3434 1.0544 1.0664 1.0853 1.0674 1.0611 1.0623 1.0975 1.1009 1.0993 1.1046 1.0981 1.0917 1.0888 1.0964 1.0767 0.0046 0.0072 0.0127 0.0163 0.0277 0.0296 0.1080 0.0500 0.0396 0.0718 0.1487 0.2497 0.1625 0.2808 0.2993 0.4462 0.5033 0.6365 0.3696 0.1521 0.9638 1.1109 0.5726 0.6541 0.8136 1.1211 1.5436 1.2601 1.0078 1.1605 1.3548 0.6213 1.6000 0.7077 1.1811 1.2345 1.1988 0.9745 1.2505 1.3178 0.7605 2.4758 2.5304 1.3411 1.8694 1.8343 1.0244 1.3720 1.2352 1.1045 1.1450 1.4993 1.5250 1.9387 1.3870 1.2679 1.9962 1.2672 1.4843 1.3476 1.5379 1.4137 1.6704 1.6499 2.3757 6.5992 4.6860 1.3916 1.3175 1.3783 1.6590 2.0756 1.5630 1.4325 2.5799 10.7902 6.7992 11.2372 5.3371 5.4130 5.6721 5.6387 5.6685 5.6965 5.9150 6.1405 6.1616 6.2330 6.2686 6.3329 6.4010 6.5515 8.0098 0.1746 0.4178 0.8263 5.5145 4.5717 1.3777 1.4630 1.0325 7.4618 1.1570 0.4573 2.1934 1.7991 2.5600 2.9218 12.4587 0.6972 1.7764 1.6145 69.9461 31.1909 1.0776 2.4013 1.5472 7.3250 7.5067 12.9825 23.9011 7.0230 7.8109 28.4873 24.9382 40.9999 47.8138 16.8996 8.9679 25.9154 2.8963 5.1247 2.6354 1.1455 64.1782 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