Gaussian 09 GINC-KIMIK2027 CBGUSER 000259823 EM64L-G09RevD.01 20-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 272.19639999999987 0 1 AuxInfo=1/0/N:14,19,16,13,17,12,10,15,18,11,7,9,8,6,4,3,2,5,1/CRV:2.3,3.3,5.3,8.3,9.3,12.2,13.2,18.1/rA:31SOOOO1NNN2N2CCCCCC3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;;;s2;s1s6s10;s3s10;s1s12;s4s13;s6s7;s6s8;s8s15;s5s9s17;s7s9;s11;s10;s12;s13;s14;s14;s2;s16;s3;s7;s4;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3202.inp" -scrdir="/scratch/" chk=000259823.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000259823 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 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 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 0 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 2 3 3 4 4 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 12 12 13 13 14 14 15 16 17 19 11 13 10 26 12 28 14 30 18 11 15 16 15 19 29 16 17 18 19 11 12 21 20 13 22 14 23 24 25 17 27 18 31 1.8228 1.8183 1.4179 1.0017 1.436 0.9882 1.423 0.9848 1.1997 1.4575 1.4031 1.442 1.3943 1.4366 1.0123 1.3334 1.3968 1.461 1.2926 1.5473 1.5603 1.1168 1.1247 1.5261 1.1127 1.53 1.1281 1.1118 1.1114 1.4189 1.0852 1.4727 1.1024 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 10 12 14 11 11 15 15 15 19 16 18 2 2 2 11 11 12 1 1 1 6 6 10 3 3 3 10 10 13 1 1 1 12 12 14 4 4 4 13 13 24 6 6 7 6 6 8 8 8 15 5 5 9 7 7 9 1 2 3 4 6 6 6 7 7 7 8 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 13 26 28 30 15 16 16 19 29 29 17 19 11 12 21 12 21 21 6 10 20 10 20 20 10 13 22 13 22 22 12 14 23 14 23 23 13 24 25 24 25 25 7 17 17 8 27 27 15 18 18 9 17 17 9 31 31 97.2061 110.54 110.4568 111.1781 126.8055 127.8748 105.2473 115.0468 121.916 123.0306 106.8319 124.997 108.2832 109.5613 103.3431 111.7589 111.543 111.9459 109.5258 106.66 107.9437 112.5878 110.4285 109.5248 107.0635 104.0782 109.0577 112.7159 110.845 112.651 107.9419 108.5265 107.4426 113.9896 109.5129 109.2172 109.6596 110.2891 102.9334 112.6683 111.3767 109.485 130.62 106.7953 122.5844 111.4632 121.782 126.7457 109.6587 129.0077 121.3336 119.41 128.694 111.8958 124.1397 113.9401 121.9202 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 13 11 11 11 26 26 26 28 28 28 30 30 30 15 15 15 16 16 16 11 11 16 16 11 11 15 15 19 19 29 29 15 15 29 29 17 17 16 16 19 19 18 18 2 2 2 12 12 12 21 21 21 2 2 2 11 11 11 21 21 21 3 3 3 10 10 10 22 22 22 1 1 1 12 12 12 23 23 23 6 6 7 7 8 8 15 15 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 17 17 17 17 11 11 11 13 13 13 10 10 10 12 12 12 14 14 14 11 11 11 11 11 11 15 15 15 15 16 16 16 16 15 15 15 15 19 19 19 19 16 16 17 17 18 18 19 19 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 14 14 14 17 17 17 17 18 18 18 18 6 10 20 12 14 23 11 12 21 10 13 22 13 24 25 1 10 20 1 10 20 7 17 7 17 8 27 8 27 6 17 6 17 9 31 9 31 6 27 15 18 5 17 7 31 1 6 20 1 6 20 1 6 20 3 13 22 3 13 22 3 13 22 1 14 23 1 14 23 1 14 23 4 24 25 4 24 25 4 24 25 8 18 8 18 5 9 5 9 -103.6073 18.5006 136.1204 -13.9933 110.0085 -132.0115 -81.582 40.5398 160.0055 68.4343 -171.9997 -51.5555 -75.6302 49.0086 165.7381 -139.3344 102.1771 -20.5899 44.2265 -74.2621 162.971 2.1374 -177.6584 179.2247 -0.5711 177.6495 -3.3821 0.604 179.5725 179.6248 -0.6072 -1.2809 178.4871 0.2921 -179.7169 -178.791 1.2001 -0.3715 -179.2771 -0.0057 179.9829 179.7056 -0.1362 0.0795 -179.9109 102.9427 -136.9016 -13.6291 -17.8238 102.3319 -134.3956 -143.9946 -23.8388 99.4336 2.2693 -111.5805 121.1083 122.2887 8.4389 -118.8722 -111.7612 134.389 7.0779 -110.4749 128.884 6.2057 5.1794 -115.4616 121.86 131.5285 10.8875 -111.7909 62.9907 -60.257 176.2611 -176.6956 60.0568 -63.4251 -53.8557 -177.1034 59.4148 0.3803 -179.6093 -179.4357 0.5747 0.0096 179.8331 179.9969 -0.1796 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 186 186 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 31 31 31 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= 51794 LenC2= 8977 LenP2D= 29037. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 1.79D-03 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00153 0.00189 0.00339 0.00403 0.00545 0.00758 0.00828 0.01154 0.01262 0.01431 0.01552 0.01678 0.01830 0.02121 0.02397 0.03077 0.03247 0.03636 0.04360 0.04732 0.04782 0.05072 0.05228 0.05277 0.05445 0.05738 0.06000 0.06658 0.06822 0.07381 0.07630 0.08059 0.10861 0.11746 0.13944 0.14174 0.14984 0.15479 0.15929 0.16017 0.16099 0.16383 0.16619 0.17913 0.18741 0.19105 0.20247 0.21449 0.21752 0.22490 0.23174 0.24352 0.24659 0.24857 0.25053 0.25320 0.27334 0.29107 0.29428 0.30890 0.31219 0.31903 0.32226 0.32395 0.32490 0.32603 0.33420 0.34120 0.35133 0.35478 0.36565 0.37358 0.38757 0.39583 0.41120 0.42300 0.42653 0.43983 0.45166 0.45563 0.46243 0.48820 0.50066 0.50585 0.56058 0.65025 0.95728 RFO step: Lambda=-1.69145264D-08. 1 2 0.00095212 0.00000040 0.00000036 0.00000029 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 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 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 3.59867 3.61602 2.75118 1.88432 2.78848 1.87040 2.76272 1.87352 2.37168 2.77937 2.63054 2.68280 2.61692 2.66543 1.93239 2.52749 2.66339 2.76698 2.47731 2.92233 2.93260 2.10003 2.08493 2.90970 2.09663 2.90213 2.08230 2.10086 2.08629 2.66318 2.05175 2.78313 2.07358 1.63001 1.86498 1.93093 1.91290 2.18113 2.26119 1.83643 2.01375 2.15751 2.11190 1.84341 2.13449 1.86893 1.91737 1.92748 1.90508 1.91635 1.92762 1.96059 1.86852 1.86178 1.96642 1.90694 1.89561 1.90522 1.87054 1.94172 1.90009 1.91741 1.92783 1.84063 1.93581 1.86751 1.97016 1.92193 1.92358 1.96848 1.94728 1.82758 1.92070 1.89286 1.90312 2.26114 1.87625 2.14574 1.96229 2.11617 2.20316 1.90636 2.27194 2.10489 2.10256 2.20378 1.97684 2.19061 1.99799 2.09459 -2.06233 0.10511 2.13190 0.30668 2.44504 -1.73958 -2.65506 -0.58827 1.54219 1.63611 -2.59185 -0.48273 -1.25161 0.92071 2.97686 -2.71946 1.45162 -0.65701 0.53845 -1.57365 2.60090 0.07665 -3.05365 3.12538 -0.00491 3.05131 -0.14671 0.00843 3.09360 -3.14019 -0.01143 -0.00514 3.12361 0.00655 -3.13574 -3.12869 0.01222 -0.00821 -3.09000 0.00484 -3.13462 3.13287 -0.00433 0.00136 -3.13950 1.57872 -2.54060 -0.42550 -0.49604 1.66783 -2.50026 -2.61139 -0.44752 1.66758 0.75525 -1.28129 2.88878 2.79958 0.76305 -1.35007 -1.37513 2.87152 0.75841 -2.70519 1.46184 -0.69610 -0.64662 -2.76277 1.36246 1.46011 -0.65605 -2.81400 1.12706 -1.05975 -3.14020 -3.09487 1.00150 -1.07895 -0.93783 -3.12465 1.07809 0.00024 3.13993 -3.13097 0.00872 0.00184 3.13874 -3.13740 -0.00051 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00001 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 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 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 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 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 0.00001 0.00000 0.00000 0.00001 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 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00006 -0.00003 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00003 0.00001 -0.00002 0.00001 0.00001 0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00003 0.00002 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0.00007 0.00015 0.00011 0.00012 0.00014 0.00009 0.00011 0.00000 0.00000 0.00000 0.00006 0.00006 0.00006 0.00004 0.00004 0.00004 0.00018 0.00011 0.00007 -0.00001 -0.00012 -0.00006 -0.00002 0.00003 -0.00001 -0.00006 0.00003 -0.00003 0.00001 0.00001 0.00004 -0.00002 0.00001 -0.00004 0.00001 -0.00002 -0.00002 0.00002 0.00000 0.00003 0.00002 -0.00003 -0.00002 0.00002 0.00004 -0.00002 -0.00001 -0.00008 0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 0.00006 -0.00003 -0.00001 0.00002 -0.00010 0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00002 0.00005 -0.00004 -0.00004 0.00004 0.00000 0.00000 -0.00003 0.00002 0.00001 0.00004 -0.00001 -0.00003 -0.00007 0.00005 0.00004 -0.00002 0.00003 -0.00004 -0.00011 -0.00004 0.00004 0.00008 0.00008 -0.00005 -0.00010 0.00001 0.00000 0.00006 0.00006 -0.00003 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00002 -0.00002 0.00004 -0.00075 -0.00071 -0.00073 0.00067 0.00066 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0.00003 -0.00001 -0.00003 0.00006 -0.00016 0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00004 -0.00001 0.00002 0.00001 0.00002 -0.00002 -0.00001 0.00002 0.00008 -0.00001 -0.00006 -0.00002 0.00006 0.00000 -0.00003 0.00002 -0.00003 -0.00008 -0.00003 0.00001 0.00009 0.00006 -0.00006 -0.00011 0.00001 0.00001 0.00007 0.00004 -0.00002 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00002 0.00001 -0.00002 0.00001 -0.00002 -0.00001 0.00003 -0.00045 -0.00036 -0.00043 0.00038 0.00042 0.00035 0.00034 0.00035 0.00034 -0.00031 -0.00032 -0.00033 -0.00088 -0.00086 -0.00088 0.00049 0.00046 0.00049 0.00159 0.00156 0.00159 0.00090 0.00052 0.00001 -0.00037 -0.00074 -0.00082 0.00019 0.00010 -0.00051 -0.00008 -0.00068 -0.00025 0.00005 0.00012 0.00022 0.00028 0.00007 0.00016 -0.00031 -0.00015 -0.00006 -0.00024 0.00012 0.00005 0.00022 0.00024 0.00023 0.00026 0.00028 0.00027 0.00020 0.00023 0.00022 0.00011 0.00007 0.00011 0.00009 0.00005 0.00009 0.00014 0.00009 0.00014 -0.00029 -0.00025 -0.00029 -0.00029 -0.00026 -0.00029 -0.00031 -0.00027 -0.00030 0.00002 0.00003 -0.00001 -0.00005 -0.00003 -0.00007 0.00005 0.00007 0.00003 0.00043 0.00029 0.00008 -0.00006 -0.00016 0.00003 0.00002 0.00020 3.59867 3.61603 2.75118 1.88430 2.78849 1.87042 2.76275 1.87350 2.37169 2.77932 2.63056 2.68278 2.61691 2.66544 1.93239 2.52751 2.66340 2.76692 2.47729 2.92233 2.93265 2.10001 2.08493 2.90964 2.09664 2.90211 2.08230 2.10085 2.08630 2.66318 2.05175 2.78315 2.07358 1.63003 1.86501 1.93092 1.91287 2.18119 2.26103 1.83645 2.01376 2.15752 2.11189 1.84340 2.13451 1.86892 1.91733 1.92747 1.90510 1.91636 1.92764 1.96057 1.86851 1.86179 1.96650 1.90693 1.89555 1.90520 1.87060 1.94172 1.90006 1.91743 1.92779 1.84055 1.93578 1.86753 1.97025 1.92199 1.92352 1.96838 1.94729 1.82759 1.92077 1.89290 1.90310 2.26115 1.87624 2.14574 1.96229 2.11617 2.20316 1.90636 2.27195 2.10486 2.10257 2.20376 1.97685 2.19059 1.99798 2.09461 -2.06278 0.10474 2.13147 0.30706 2.44546 -1.73923 -2.65471 -0.58792 1.54253 1.63580 -2.59218 -0.48306 -1.25248 0.91985 2.97598 -2.71897 1.45208 -0.65652 0.54004 -1.57210 2.60249 0.07755 -3.05312 3.12539 -0.00528 3.05057 -0.14753 0.00862 3.09370 -3.14070 -0.01151 -0.00582 3.12336 0.00660 -3.13562 -3.12847 0.01249 -0.00814 -3.08984 0.00453 -3.13477 3.13281 -0.00457 0.00148 -3.13945 1.57894 -2.54036 -0.42526 -0.49578 1.66811 -2.49999 -2.61118 -0.44729 1.66780 0.75536 -1.28122 2.88890 2.79967 0.76310 -1.34997 -1.37499 2.87162 0.75855 -2.70547 1.46159 -0.69639 -0.64691 -2.76303 1.36217 1.45980 -0.65632 -2.81430 1.12708 -1.05972 -3.14021 -3.09492 1.00147 -1.07902 -0.93778 -3.12458 1.07812 0.00067 3.14022 -3.13089 0.00866 0.00168 3.13877 -3.13739 -0.00030 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000005 0.004763 0.000952 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.867321e-08 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 1 1 2 2 3 3 4 4 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 12 12 13 13 14 14 15 16 17 19 11 13 10 26 12 28 14 30 18 11 15 16 15 19 29 16 17 18 19 11 12 21 20 13 22 14 23 24 25 17 27 18 31 1.9043 1.9135 1.4559 0.9971 1.4756 0.9898 1.462 0.9914 1.255 1.4708 1.392 1.4197 1.3848 1.4105 1.0226 1.3375 1.4094 1.4642 1.3109 1.5464 1.5519 1.1113 1.1033 1.5397 1.1095 1.5357 1.1019 1.1117 1.104 1.4093 1.0857 1.4728 1.0973 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 10 12 14 11 11 15 15 15 19 16 18 2 2 2 11 11 12 1 1 1 6 6 10 3 3 3 10 10 13 1 1 1 12 12 14 4 4 4 13 13 24 6 6 7 6 6 8 8 8 15 5 5 9 7 7 9 1 2 3 4 6 6 6 7 7 7 8 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 13 26 28 30 15 16 16 19 29 29 17 19 11 12 21 12 21 21 6 10 20 10 20 20 10 13 22 13 22 22 12 14 23 14 23 23 13 24 25 24 25 25 7 17 17 8 27 27 15 18 18 9 17 17 9 31 31 93.3927 106.8554 110.6342 109.6008 124.9695 129.5569 105.2199 115.3797 123.6162 121.003 105.6195 122.2975 107.0818 109.8571 110.4366 109.1529 109.7988 110.4446 112.3335 107.0585 106.6719 112.6675 109.2596 108.6105 109.1609 107.1739 111.2525 108.8672 109.8594 110.4563 105.4603 110.9136 107.0006 112.8821 110.1187 110.2128 112.7858 111.571 104.7127 110.048 108.4528 109.0407 129.5539 107.5012 122.9417 112.4308 121.2478 126.232 109.2263 130.1725 120.6011 120.4675 126.2676 113.2643 125.5126 114.4764 120.011 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 13 11 11 11 26 26 26 28 28 28 30 30 30 15 15 15 16 16 16 11 11 16 16 11 11 15 15 19 19 29 29 15 15 29 29 17 17 16 16 19 19 18 18 2 2 2 12 12 12 21 21 21 2 2 2 11 11 11 21 21 21 3 3 3 10 10 10 22 22 22 1 1 1 12 12 12 23 23 23 6 6 7 7 8 8 15 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 17 17 17 11 11 11 13 13 13 10 10 10 12 12 12 14 14 14 11 11 11 11 11 11 15 15 15 15 16 16 16 16 15 15 15 15 19 19 19 19 16 16 17 17 18 18 19 19 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 14 14 14 17 17 17 17 18 18 18 6 10 20 12 14 23 11 12 21 10 13 22 13 24 25 1 10 20 1 10 20 7 17 7 17 8 27 8 27 6 17 6 17 9 31 9 31 6 27 15 18 5 17 7 31 1 6 20 1 6 20 1 6 20 3 13 22 3 13 22 3 13 22 1 14 23 1 14 23 1 14 23 4 24 25 4 24 25 4 24 25 8 18 8 18 5 9 5 -118.1629 6.0221 122.1491 17.5715 140.0903 -99.6704 -152.1237 -33.7053 88.361 93.7421 -148.5021 -27.6587 -71.7118 52.753 170.5612 -155.8133 83.1719 -37.6437 30.851 -90.1637 149.0207 4.3916 -174.961 179.071 -0.2816 174.8272 -8.4059 0.4833 177.2502 -179.9194 -0.6551 -0.2946 178.9697 0.375 -179.6647 -179.2605 0.6999 -0.4706 -177.0438 0.277 -179.6003 179.5001 -0.248 0.0781 -179.8802 90.4541 -145.5654 -24.3792 -28.4209 95.5596 -143.2542 -149.6214 -25.6409 95.5453 43.2725 -73.4123 165.5151 160.4042 43.7194 -77.3532 -78.789 164.5262 43.4536 -154.9958 83.7575 -39.8839 -37.0484 -158.2952 78.0635 83.6579 -37.5888 -161.2302 64.5759 -60.7194 -179.9203 -177.3233 57.3815 -61.8194 -53.7339 -179.0291 61.7699 0.0138 179.9049 -179.3915 0.4996 0.1056 179.8363 -179.7599 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 272.19639999999987 AuxInfo=1/0/N:14,19,16,13,17,12,10,15,18,11,7,9,8,6,4,3,2,5,1/CRV:2.3,3.3,5.3,8.3,9.3,12.2,13.2,18.1/rA:31SOOOO1NNN2N2CCCCCC3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;;;s2;s1s6s10;s3s10;s1s12;s4s13;s6s7;s6s8;s8s15;s5s9s17;s7s9;s11;s10;s12;s13;s14;s14;s2;s16;s3;s7;s4;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.498482 0.000000 3.542628 2.457270 0.000000 3.059436 5.836855 4.585508 0.000000 7.161404 7.804656 9.133390 8.456131 0.000000 2.687553 3.575210 4.688490 4.794512 4.677266 0.000000 4.721243 4.449813 6.430411 7.261014 4.132203 2.541621 0.000000 4.435737 5.671741 6.433185 5.403717 3.105394 2.294436 3.628889 0.000000 6.642031 6.677873 8.496173 8.696122 2.301117 4.143299 2.412278 3.788035 0.000000 2.708164 1.417929 2.410724 4.786729 6.859385 2.500218 4.065022 4.434340 6.089544 0.000000 1.822815 2.404450 3.547812 4.494036 6.090801 1.457511 3.186121 3.700751 5.268050 1.547341 0.000000 2.710145 2.434444 1.436018 3.792542 7.817419 3.457769 5.485748 5.031492 7.378000 1.560292 2.572693 0.000000 1.818332 3.469515 2.336064 2.414766 7.995367 3.570582 5.863515 5.019545 7.711369 2.569518 2.731396 1.526077 0.000000 2.723120 4.794082 3.546271 1.423033 7.847047 4.005802 6.519179 4.744867 8.007248 3.649879 3.686090 2.562931 1.530046 0.000000 3.948929 4.322714 5.868944 6.126905 3.657859 1.403078 1.394271 2.301705 2.759121 3.513728 2.557985 4.712881 4.961100 5.378927 0.000000 3.187349 4.638675 5.186779 4.284484 4.351014 1.442021 3.638190 1.333386 4.563272 3.328871 2.604700 3.785156 3.691231 3.539351 2.261025 0.000000 4.808933 5.530292 6.802294 6.412205 2.411822 2.265506 2.467431 1.396778 2.430648 4.531062 3.686602 5.505470 5.666506 5.718694 1.418927 2.192601 0.000000 6.215598 6.709556 8.175030 7.831585 1.199664 3.670784 2.936816 2.590206 1.461016 5.841934 5.028475 6.912427 7.134403 7.171874 2.520986 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0.40349 0.95288 0.78106 0.83259 0.10562 0.11711 0.21329 1.17426 0.81403 0.75487 0.43236 0.91256 0.84036 0.86937 -0.02851 0.13976 0.23309 1.17445 0.81400 0.79110 0.24100 0.90778 0.84547 0.77766 0.19385 0.06459 0.14902 1.17449 0.81427 0.78268 0.43079 0.80396 0.94729 0.79845 0.14260 0.13693 0.18942 0.49976 0.20157 0.51077 0.21257 0.51420 0.24094 0.49406 0.15741 0.52111 0.29201 0.51151 0.24806 0.46783 0.16415 0.51544 0.23580 0.48273 0.14877 0.49375 0.18908 0.48567 0.15993 0.50909 0.25213 7.0698 7.4992 -0.7111 10.3308 -156.2354 -123.4728 -113.2351 -13.3768 17.9541 1.2645 -25.2543 7.5083 17.7460 -13.3768 17.9541 1.2645 28.3962 48.2206 43.6518 -25.3096 116.7936 16.6893 -17.2776 10.1749 -11.4163 -0.7067 -7052.6875 -1611.7816 -520.9886 -198.1106 346.8878 -132.9206 -6.9048 112.5371 28.1106 -1308.0166 -996.2200 -307.7325 23.6652 107.7715 -39.9538 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272.19639999999987 AuxInfo=1/0/N:14,19,16,13,17,12,10,15,18,11,7,9,8,6,4,3,2,5,1/CRV:2.3,3.3,5.3,8.3,9.3,12.2,13.2,18.1/rA:31SOOOO1NNN2N2CCCCCC3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;;;s2;s1s6s10;s3s10;s1s12;s4s13;s6s7;s6s8;s8s15;s5s9s17;s7s9;s11;s10;s12;s13;s14;s14;s2;s16;s3;s7;s4;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.421378 0.000000 4.034800 2.728183 0.000000 3.270975 5.462192 4.432300 0.000000 7.385719 7.830872 8.700464 10.000319 0.000000 2.813950 3.653784 4.703004 5.718368 4.694279 0.000000 4.893977 4.245997 6.097053 7.994824 4.167288 2.512086 0.000000 4.561233 5.809207 6.273546 6.913528 3.125067 2.292032 3.621186 0.000000 6.875696 6.542634 8.019987 9.863238 2.362761 4.148530 2.419952 3.824907 0.000000 2.783112 1.455862 2.467568 4.988561 6.749110 2.511515 3.713712 4.500356 5.811219 0.000000 1.904335 2.415287 3.792498 4.909412 6.108154 1.470778 3.121086 3.718135 5.245332 1.546430 0.000000 2.757388 2.462250 1.475601 3.865570 7.561575 3.354610 5.102729 4.947613 7.008529 1.551864 2.524770 0.000000 1.913517 3.054870 2.426926 2.496986 8.341322 3.819788 5.829771 5.479078 7.846403 2.514857 2.778368 1.539748 0.000000 2.849215 4.546990 3.189666 1.461968 9.015482 4.798954 7.059566 5.983836 8.870970 3.870679 4.059934 2.562861 1.535743 0.000000 4.125950 4.287420 5.646867 7.105914 3.681090 1.392024 1.384817 2.297976 2.771663 3.340088 2.539245 4.451587 5.116087 6.154638 0.000000 3.254432 4.800751 5.204214 5.633537 4.368569 1.419679 3.598051 1.337489 4.574833 3.474085 2.614991 3.796746 4.172057 4.722073 2.234018 0.000000 4.989105 5.555201 6.514019 7.728752 2.435367 2.259149 2.454863 1.409406 2.452853 4.435006 3.681795 5.281375 5.967353 6.759350 1.409295 2.188698 0.000000 6.417257 6.663080 7.746270 9.200956 1.255038 3.657802 2.913993 2.614103 1.464223 5.660898 5.005078 6.611030 7.392433 8.212288 2.503663 3.636047 1.472768 0.000000 6.253659 5.540470 7.323662 9.342757 3.555446 3.712375 1.410483 4.146885 1.310934 5.027455 4.510839 6.385161 7.196816 8.377439 2.362535 4.526616 2.757284 2.431817 0.000000 2.459533 2.406303 4.466499 5.584982 6.385250 2.109728 2.856325 4.367437 5.174918 2.167419 1.103298 3.390539 3.516024 4.902205 2.726663 3.426198 4.044867 5.202693 4.248975 0.000000 3.721537 2.117621 2.887952 5.909120 6.121690 2.564167 3.301597 4.224278 5.163741 1.111286 2.188743 2.201823 3.474934 4.673183 3.008208 3.467121 3.989300 5.060846 4.451600 2.751949 0.000000 3.162320 3.406337 2.143649 4.088457 7.034571 3.259954 5.204532 4.357208 6.806312 2.192957 2.913795 1.109487 2.189950 2.669353 4.338188 3.309156 4.889189 6.214409 6.380963 3.942420 2.442097 0.000000 2.471584 2.897419 2.522498 2.720425 9.193071 4.570970 6.303982 6.432019 8.481061 2.908228 3.303350 2.179955 1.101907 2.177630 5.787837 5.126595 6.785113 8.174535 7.698666 3.764306 3.945579 3.083492 0.000000 3.036307 5.026502 3.661638 2.137382 8.354268 4.501043 6.900454 5.286103 8.474688 4.059061 4.105516 2.798914 2.182893 1.111730 5.837417 4.114995 6.225199 7.664290 8.137630 5.077376 4.688507 2.459505 3.098115 0.000000 3.825105 4.839807 2.908211 2.043539 9.705340 5.582887 7.726539 6.746640 9.539441 4.286558 4.806587 2.806368 2.156545 1.104018 6.881855 5.534912 7.492517 8.911132 9.028264 5.644302 4.998445 2.916915 2.505170 1.804338 0.000000 3.958611 0.997142 2.127686 5.406506 8.566697 4.438708 5.130889 6.484767 7.350370 1.988891 3.228989 2.426135 3.088413 4.451698 5.127479 5.451136 6.322377 7.435801 6.380805 3.367699 2.547156 3.428662 2.765825 5.039539 4.516600 0.000000 2.917049 5.050931 5.039378 4.789201 5.288544 2.189402 4.594260 2.164329 5.656403 3.714706 2.930651 3.613722 3.713876 3.958400 3.266680 1.085737 3.247652 4.665640 5.594214 3.861291 3.921194 3.041498 4.746183 3.232427 4.817694 5.589587 0.000000 4.784698 3.357378 0.989772 5.140854 8.602647 5.021835 6.300333 6.338637 8.021998 2.937765 4.342426 2.046073 3.246519 3.802098 5.839098 5.409266 6.575587 7.720527 7.415681 5.075771 3.000247 2.277737 3.485154 4.071326 3.405700 2.763701 5.297139 0.000000 4.732999 3.607925 5.793061 7.837114 5.187957 2.846044 1.022577 4.425962 3.325700 3.415468 2.945885 4.924077 5.591618 6.951621 2.128696 4.146774 3.394361 3.935650 2.126256 2.403615 3.151755 5.240532 5.896597 6.955202 7.580485 4.519796 5.032769 6.088245 0.000000 2.918765 5.658175 5.015011 0.991423 9.626577 5.428277 7.743589 6.539039 9.548922 5.111882 4.726257 4.195546 2.784964 2.023052 6.811348 5.280517 7.384003 8.851469 9.069781 5.352709 6.043422 4.367347 3.127116 2.372088 2.878467 5.771643 4.412090 5.740509 7.635086 0.000000 6.961951 5.857034 7.855893 10.086180 4.449237 4.605971 2.115658 5.238073 2.088434 5.593344 5.184388 7.043071 7.864097 9.138296 3.332686 5.548161 3.853634 3.430385 1.097293 4.747207 5.024253 7.155592 8.248753 8.990838 9.753591 6.679710 6.597800 7.959029 2.394971 9.839980 0.000000 0.7291565 0.1822989 0.1647899 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= 213 213 213 214 214 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 51794 LenC2= 8884 LenP2D= 28588. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 1.81D-03 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 213 213 213 213 213 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1304.59160358797 -1303.58541876966 1.006184818308 -1304.49076817394 -0.905349404277 -1304.93781307523 -0.447044901292 -1304.95195096580 -0.014137890563 -1304.95835341197 -0.006402446172 -1304.96171828728 -0.003364875309 -1304.96219652534 -0.000478238062 -1304.96223979680 -0.000043271459 -1304.96224342412 -0.000003627320 -1304.96229392253 -0.000050498408 -1304.96229381102 0.000000111507 -1304.96229430267 -0.000000491648 -1304.96229466829 -0.000000365619 -1304.96229471394 -0.000000045654 -1304.96229471592 -0.000000001981 -1304.96229471633 -0.000000000409 -1304.96229471646 -0.000000000127 -1304.96229471644 0.000000000024 -1304.96229472 19 1.300711562429e+03 -6.319071420656e+03 2.086772936429e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081681. IVT= 169128 IEndB= 169128 NGot= 939524096 MDV= 632987088 LenX= 632987088 LenY= 632937363 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.78147595e+00 2.95040531e+00 -2.79768318e-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 16 8 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.001506771 -0.001815386 -0.051250776 0.001482807 0.034063432 -0.007369714 0.026011310 0.012579520 0.003091085 0.011542958 -0.018162350 -0.016553970 -0.042306016 -0.065304908 0.028114350 -0.020760096 -0.007174723 0.005558339 -0.004209257 -0.015039895 0.005325985 0.004732136 -0.006492175 0.003025844 -0.012732875 0.001088153 0.000330759 -0.015744567 -0.001064212 0.009860788 -0.012408499 0.000694639 0.004798698 0.003771820 -0.003383752 0.010074318 0.018664575 -0.004799025 0.014522220 0.009234804 -0.002249784 0.014596465 -0.000615293 -0.003784080 0.002247005 -0.009665535 0.014633887 -0.004850550 0.001009425 0.005924739 -0.002512857 0.042582957 0.059080498 -0.025768222 0.019876248 0.010096479 -0.005122083 0.002501151 -0.009623705 0.010323398 0.002252244 -0.006005140 -0.008539121 -0.003584070 -0.003327140 -0.004287544 -0.013452868 -0.004864079 0.008495080 0.006200263 0.004124534 0.004652153 -0.005790996 0.005061744 0.001094326 -0.003538232 -0.003383665 0.005264492 -0.005150491 0.000195005 -0.001024985 0.000520675 0.002128149 0.001813955 0.000751474 0.009024459 -0.002997542 -0.003984346 0.000403370 -0.003925151 0.001301523 -0.002624586 0.001013255 0.065304908 0.015628308 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1304.99373849711 -1304.99376078048 -0.000022283367 -1304.99376042805 0.000000352433 -1304.99376107495 -0.000000646908 -1304.99376111380 -0.000000038843 -1304.99376113121 -0.000000017413 -1304.99376113141 -0.000000000203 -1304.99376113149 -0.000000000072 -1304.99376113 8 1.299988470356e+03 -6.259164518543e+03 2.057250755073e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081681. IVT= 169128 IEndB= 169128 NGot= 939524096 MDV= 632987088 LenX= 632987088 LenY= 632937363 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 N 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 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 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 0.74107 1.22730 0.97847 1.00730 1.08055 0.86882 1.78950 1.80362 1.80137 0.21248 0.21010 0.21075 0.58255 0.76665 0.73314 0.36726 0.69925 0.69299 1.13233 0.85947 0.94388 0.91937 1.15433 1.08703 1.20239 0.35963 0.34211 0.43953 1.13235 0.85946 0.94395 0.91878 1.19989 1.20415 1.03213 0.46229 0.44663 0.25201 1.13237 0.85946 0.94931 0.90479 1.12696 1.24314 1.06315 0.40518 0.44398 0.29528 1.13256 0.85912 0.98026 0.85792 1.19650 1.16923 0.99746 0.33867 0.33600 0.32726 1.15922 0.83096 0.83009 0.68673 0.96372 1.00477 1.11678 0.04582 0.11953 0.35297 1.15911 0.83116 0.82770 0.71373 0.99943 0.99965 1.13297 0.13262 0.16516 0.40480 1.15988 0.83018 0.89677 0.77987 0.91754 1.06581 0.90449 -0.04323 0.24580 0.26942 1.15982 0.83029 0.89381 0.73054 1.12485 0.92046 0.86640 0.27815 -0.02338 0.21989 1.17446 0.81402 0.74390 0.53792 0.90059 0.77168 0.87127 0.08435 0.04731 0.09956 1.17442 0.81406 0.71632 0.81419 0.80310 0.85846 0.90619 0.12275 0.21403 0.15838 1.17447 0.81402 0.74173 0.56983 0.82466 0.83787 0.87615 0.08021 0.07162 0.14504 1.17442 0.81399 0.72172 0.70699 0.86006 0.91110 0.81911 0.12601 0.18432 0.12813 1.17440 0.81421 0.74216 0.60249 0.89148 0.87778 0.81671 0.14197 0.15044 0.09972 1.17423 0.81416 0.76283 0.20083 0.85071 0.87094 0.88544 -0.03816 -0.01153 0.16597 1.17441 0.81418 0.77944 0.42649 0.93770 0.81140 0.82114 0.13877 0.12115 0.20046 1.17427 0.81402 0.75500 0.43041 0.91622 0.83681 0.86515 -0.03300 0.14506 0.21459 1.17452 0.81404 0.78890 0.27836 0.88757 0.83261 0.77447 0.18356 0.07659 0.15352 1.17446 0.81428 0.78214 0.42400 0.80501 0.95175 0.80177 0.15650 0.13405 0.19122 0.50758 0.17799 0.51505 0.23434 0.51256 0.24827 0.50669 0.16832 0.51176 0.29336 0.51215 0.24028 0.47013 0.15530 0.50861 0.20422 0.48228 0.14899 0.48710 0.17886 0.48694 0.16562 0.51129 0.24638 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 S O O O O N N N N C C C C C C C C C C H H H H H H H H H H H H 0.226842 -0.440071 -0.451630 -0.423621 -0.194974 -0.110598 -0.366330 -0.026529 -0.000823 -0.045080 -0.581894 -0.135615 -0.445859 -0.311372 0.324591 -0.225133 -0.118535 0.035874 -0.235179 0.314432 0.250606 0.239168 0.324987 0.194882 0.247575 0.374577 0.287168 0.368725 0.334039 0.347442 0.242333 0.00000 3.07131349e+00 2.20218714e+00 -1.07936025e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 7.8065 5.5974 -0.2743 9.6098 -172.4967 -117.6713 -112.7675 -15.5369 25.1565 6.2305 -38.1849 16.6405 21.5444 -15.5369 25.1565 6.2305 38.2352 32.8430 48.2649 -15.0942 84.4277 -13.1531 3.4437 14.7132 -4.1799 5.1490 -8425.4127 -1277.3564 -583.8754 148.8971 645.2417 -8.8969 33.5267 302.2424 39.8856 -1332.2647 -1146.9736 -300.9044 51.3715 133.4049 11.7924 0 -1304.9937611 9.825E-9 1.23E-5 -28.3895288,12.3718097,16.0177191,-11.5513113,18.7032634,4.6322247 C01 [X(C10H12N4O4S1)] 3.0713135 2.2021871 -0.107936 @ -0.000003760 0.000010683 0.000020944 0.000009458 0.000006660 0.000016039 -0.000002233 0.000021680 -0.000006191 0.000001581 0.000008125 -0.000012370 -0.000002250 -0.000001577 0.000002811 -0.000019063 -0.000012886 -0.000037164 0.000011098 -0.000012989 -0.000016483 -0.000004913 0.000002999 0.000033731 0.000012886 -0.000008371 -0.000011546 -0.000014450 -0.000003403 -0.000009467 0.000006097 -0.000013160 0.000000693 0.000015284 -0.000017177 -0.000018350 -0.000002090 0.000005495 0.000004283 -0.000018229 0.000004354 0.000014292 0.000002109 0.000019625 0.000042298 0.000023060 0.000000105 -0.000002343 -0.000008539 -0.000008430 -0.000025880 0.000001581 0.000023705 0.000010439 -0.000025305 -0.000006875 0.000004866 0.000002009 -0.000005284 -0.000004663 0.000004540 0.000004427 -0.000004896 0.000001906 -0.000002878 0.000001724 0.000001607 -0.000005514 -0.000001643 0.000003563 0.000003174 0.000002905 0.000005862 -0.000003759 0.000005539 -0.000004226 -0.000005073 -0.000023203 0.000002603 0.000000611 0.000004506 -0.000002652 0.000006146 0.000001477 -0.000001243 0.000000946 0.000001147 0.000001428 -0.000009297 0.000017010 0.000002285 -0.000002063 -0.000010505 272.19639999999987 AuxInfo=1/0/N:14,19,16,13,17,12,10,15,18,11,7,9,8,6,4,3,2,5,1/CRV:2.3,3.3,5.3,8.3,9.3,12.2,13.2,18.1/rA:31SOOOO1NNN2N2CCCCCC3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;;;s2;s1s6s10;s3s10;s1s12;s4s13;s6s7;s6s8;s8s15;s5s9s17;s7s9;s11;s10;s12;s13;s14;s14;s2;s16;s3;s7;s4;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000259823 EM64L-G09RevD.01 20-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C10H12N4O4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 272.19639999999987 0 1 AuxInfo=1/0/N:14,19,16,13,17,12,10,15,18,11,7,9,8,6,4,3,2,5,1/CRV:2.3,3.3,5.3,8.3,9.3,12.2,13.2,18.1/rA:31SOOOO1NNN2N2CCCCCC3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;;;s2;s1s6s10;s3s10;s1s12;s4s13;s6s7;s6s8;s8s15;s5s9s17;s7s9;s11;s10;s12;s13;s14;s14;s2;s16;s3;s7;s4;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15360.inp" -scrdir="/scratch/" chk=000259823-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000259823 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 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 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 0 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000314 0.000070 0.100557 0.031078 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.392661e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1596.9315124130 222 516 222 74 74 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 31 31 31 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 0 272.19639999999987 AuxInfo=1/0/N:14,19,16,13,17,12,10,15,18,11,7,9,8,6,4,3,2,5,1/CRV:2.3,3.3,5.3,8.3,9.3,12.2,13.2,18.1/rA:31SOOOO1NNN2N2CCCCCC3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;;;s2;s1s6s10;s3s10;s1s12;s4s13;s6s7;s6s8;s8s15;s5s9s17;s7s9;s11;s10;s12;s13;s14;s14;s2;s16;s3;s7;s4;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.421379 0.000000 4.034799 2.728182 0.000000 3.270975 5.462192 4.432299 0.000000 7.385719 7.830872 8.700464 10.000319 0.000000 2.813950 3.653784 4.703003 5.718368 4.694279 0.000000 4.893978 4.245998 6.097053 7.994824 4.167288 2.512087 0.000000 4.561233 5.809207 6.273546 6.913528 3.125067 2.292031 3.621186 0.000000 6.875696 6.542634 8.019987 9.863238 2.362760 4.148530 2.419952 3.824906 0.000000 2.783113 1.455862 2.467568 4.988561 6.749110 2.511515 3.713712 4.500356 5.811219 0.000000 1.904335 2.415288 3.792497 4.909412 6.108154 1.470778 3.121085 3.718135 5.245331 1.546430 0.000000 2.757388 2.462250 1.475601 3.865571 7.561575 3.354609 5.102728 4.947612 7.008528 1.551864 2.524770 0.000000 1.913517 3.054870 2.426926 2.496986 8.341322 3.819788 5.829771 5.479078 7.846403 2.514857 2.778369 1.539748 0.000000 2.849215 4.546990 3.189665 1.461968 9.015482 4.798954 7.059566 5.983836 8.870970 3.870679 4.059935 2.562861 1.535743 0.000000 4.125950 4.287421 5.646867 7.105914 3.681090 1.392024 1.384817 2.297975 2.771663 3.340089 2.539245 4.451587 5.116087 6.154639 0.000000 3.254432 4.800752 5.204214 5.633536 4.368569 1.419679 3.598051 1.337489 4.574833 3.474085 2.614991 3.796745 4.172057 4.722073 2.234018 0.000000 4.989105 5.555201 6.514019 7.728751 2.435367 2.259149 2.454864 1.409405 2.452852 4.435007 3.681794 5.281374 5.967353 6.759350 1.409295 2.188698 0.000000 6.417257 6.663081 7.746271 9.200957 1.255038 3.657803 2.913993 2.614104 1.464222 5.660899 5.005078 6.611030 7.392434 8.212289 2.503663 3.636047 1.472769 0.000000 6.253660 5.540471 7.323663 9.342757 3.555446 3.712376 1.410484 4.146885 1.310933 5.027456 4.510839 6.385161 7.196817 8.377440 2.362535 4.526617 2.757284 2.431817 0.000000 2.459534 2.406304 4.466499 5.584983 6.385250 2.109728 2.856325 4.367437 5.174918 2.167420 1.103298 3.390540 3.516025 4.902206 2.726663 3.426199 4.044867 5.202693 4.248976 0.000000 3.721537 2.117621 2.887952 5.909120 6.121690 2.564168 3.301597 4.224279 5.163741 1.111286 2.188744 2.201823 3.474934 4.673183 3.008209 3.467121 3.989300 5.060847 4.451600 2.751949 0.000000 3.162320 3.406338 2.143649 4.088458 7.034571 3.259954 5.204532 4.357207 6.806311 2.192957 2.913795 1.109487 2.189951 2.669354 4.338188 3.309155 4.889188 6.214409 6.380963 3.942421 2.442097 0.000000 2.471584 2.897419 2.522498 2.720424 9.193070 4.570969 6.303982 6.432018 8.481061 2.908228 3.303350 2.179956 1.101906 2.177630 5.787837 5.126594 6.785112 8.174535 7.698667 3.764306 3.945579 3.083492 0.000000 3.036307 5.026503 3.661638 2.137382 8.354269 4.501043 6.900455 5.286104 8.474688 4.059061 4.105517 2.798914 2.182893 1.111730 5.837418 4.114995 6.225200 7.664291 8.137631 5.077377 4.688508 2.459506 3.098115 0.000000 3.825105 4.839807 2.908211 2.043539 9.705341 5.582887 7.726539 6.746640 9.539441 4.286558 4.806588 2.806369 2.156545 1.104018 6.881856 5.534912 7.492517 8.911133 9.028264 5.644303 4.998445 2.916916 2.505170 1.804338 0.000000 3.958612 0.997141 2.127686 5.406507 8.566697 4.438708 5.130889 6.484767 7.350370 1.988891 3.228989 2.426135 3.088414 4.451698 5.127479 5.451135 6.322377 7.435802 6.380804 3.367699 2.547156 3.428662 2.765826 5.039540 4.516601 0.000000 2.917050 5.050932 5.039379 4.789201 5.288544 2.189402 4.594260 2.164329 5.656403 3.714707 2.930651 3.613723 3.713876 3.958401 3.266680 1.085737 3.247652 4.665641 5.594215 3.861292 3.921195 3.041498 4.746183 3.232428 4.817694 5.589588 0.000000 4.784698 3.357378 0.989772 5.140854 8.602647 5.021835 6.300333 6.338637 8.021998 2.937765 4.342426 2.046072 3.246518 3.802098 5.839098 5.409266 6.575587 7.720528 7.415681 5.075772 3.000247 2.277737 3.485154 4.071326 3.405700 2.763701 5.297140 0.000000 4.733000 3.607925 5.793061 7.837114 5.187957 2.846044 1.022577 4.425962 3.325699 3.415468 2.945885 4.924077 5.591618 6.951621 2.128696 4.146774 3.394361 3.935650 2.126256 2.403615 3.151755 5.240531 5.896596 6.955203 7.580486 4.519795 5.032769 6.088245 0.000000 2.918764 5.658175 5.015010 0.991423 9.626577 5.428277 7.743589 6.539039 9.548922 5.111882 4.726257 4.195546 2.784964 2.023051 6.811349 5.280516 7.384003 8.851470 9.069781 5.352709 6.043422 4.367348 3.127115 2.372088 2.878467 5.771643 4.412090 5.740508 7.635086 0.000000 6.961951 5.857034 7.855893 10.086180 4.449238 4.605972 2.115658 5.238072 2.088435 5.593344 5.184388 7.043070 7.864097 9.138296 3.332686 5.548162 3.853634 3.430385 1.097293 4.747207 5.024253 7.155592 8.248752 8.990838 9.753591 6.679709 6.597800 7.959029 2.394970 9.839980 0.000000 C10H12N4O4S 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 0 272.19639999999987 AuxInfo=1/0/N:14,19,16,13,17,12,10,15,18,11,7,9,8,6,4,3,2,5,1/CRV:2.3,3.3,5.3,8.3,9.3,12.2,13.2,18.1/rA:31SOOOO1NNN2N2CCCCCC3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;;;s2;s1s6s10;s3s10;s1s12;s4s13;s6s7;s6s8;s8s15;s5s9s17;s7s9;s11;s10;s12;s13;s14;s14;s2;s16;s3;s7;s4;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7291566 0.1822989 0.1647899 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= 51794 LenC2= 8884 LenP2D= 28588. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 1.81D-03 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 213 213 213 213 213 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1304.61830866125 -1303.48230079084 1.136007870418 -1304.47280280830 -0.990502017465 -1304.97055790583 -0.497755097526 -1304.98600456381 -0.015446657987 -1304.99059924786 -0.004594684042 -1304.99258939361 -0.001990145758 -1304.99382209493 -0.001232701315 -1304.99388844763 -0.000066352703 -1304.99389689064 -0.000008443005 -1304.99390198702 -0.000005096383 -1304.99373481431 0.000167172713 -1304.99373513890 -0.000000324588 -1304.99373498185 0.000000157047 -1304.99373529063 -0.000000308783 -1304.99373533408 -0.000000043450 -1304.99373533528 -0.000000001199 -1304.99373533563 -0.000000000350 -1304.99373533567 -0.000000000046 -1304.99373533570 -0.000000000020 -1304.99373534 20 1.299988574979e+03 -6.259164723195e+03 2.057250900467e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=312082045. IVT= 169492 IEndB= 169492 NGot= 402653184 MDV= 96115812 LenX= 96115812 LenY= 96066087 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= 24753 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 402652648 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=311921922. 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 1.14D-14 1.04D-09 XBig12= 4.19D+02 1.34D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 1.14D-14 1.04D-09 XBig12= 1.85D+02 3.18D+00. 93 vectors produced by pass 2 Test12= 1.14D-14 1.04D-09 XBig12= 7.14D-01 9.62D-02. 93 vectors produced by pass 3 Test12= 1.14D-14 1.04D-09 XBig12= 7.34D-04 2.41D-03. 84 vectors produced by pass 4 Test12= 1.14D-14 1.04D-09 XBig12= 1.34D-07 3.81D-05. 17 vectors produced by pass 5 Test12= 1.14D-14 1.04D-09 XBig12= 1.43D-11 4.56D-07. 3 vectors produced by pass 6 Test12= 1.14D-14 1.04D-09 XBig12= 2.97D-15 9.17D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 476 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 164.26 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 225.764 -1.820 151.599 -6.313 -11.587 115.422 401.864 29.343 310.691 -39.021 -49.138 220.098 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2390.400S 2018-02-20T16:24:36.000+01:00 -88.12389 -18.82687 -18.80009 -18.78547 -18.73183 -14.10286 -14.09613 -14.01716 -14.00757 -10.02504 -10.01672 -10.01589 -10.00924 -10.00551 -10.00102 -9.98319 -9.97951 -9.97243 -9.95118 -7.72478 -5.74829 -5.74368 -5.73339 -1.00083 -0.98898 -0.96785 -0.95442 -0.94379 -0.92904 -0.86277 -0.83386 -0.79969 -0.73754 -0.72027 -0.69823 -0.65315 -0.62466 -0.61804 -0.60920 -0.58683 -0.56280 -0.54051 -0.52288 -0.51525 -0.50069 -0.49255 -0.47729 -0.47192 -0.46075 -0.44202 -0.43246 -0.42638 -0.42533 -0.41592 -0.40362 -0.39119 -0.37479 -0.36405 -0.34965 -0.34604 -0.34442 -0.32965 -0.32819 -0.30237 -0.29273 -0.27582 -0.26872 -0.26223 -0.25063 -0.24257 -0.23387 -0.22885 -0.21337 -0.19435 -0.08072 -0.06543 -0.05637 -0.04570 -0.03095 -0.00629 0.00654 0.02679 0.03376 0.04464 0.05558 0.06312 0.07468 0.07895 0.08956 0.09609 0.09859 0.10896 0.11077 0.12204 0.13034 0.13293 0.13574 0.13974 0.16705 0.17566 0.18393 0.18637 0.20109 0.20301 0.21080 0.21831 0.23072 0.23144 0.24358 0.25312 0.27023 0.27140 0.27674 0.28295 0.29322 0.29587 0.30742 0.31460 0.32008 0.32560 0.32867 0.33996 0.34145 0.35739 0.36917 0.37685 0.38238 0.39508 0.40178 0.40653 0.42547 0.42723 0.43341 0.45277 0.46177 0.47870 0.48628 0.49959 0.51101 0.52445 0.53694 0.54462 0.56436 0.57767 0.59571 0.60442 0.61550 0.62673 0.63048 0.64631 0.64852 0.67289 0.68406 0.70000 0.71526 0.72808 0.73807 0.74638 0.76447 0.77297 0.78513 0.79606 0.80941 0.81727 0.82039 0.83857 0.85281 0.85855 0.87436 0.88146 0.89354 0.92995 0.93867 0.95246 0.97188 0.97671 0.98367 1.00628 1.02890 1.04257 1.06112 1.06851 1.08443 1.09481 1.10559 1.14785 1.17929 1.19955 1.25731 1.26403 1.34500 1.35920 1.36411 1.44662 1.49140 1.62485 1.65543 1.70089 1.72023 5.12900 5.14434 5.22864 7.43127 22.32456 22.37281 22.41711 22.47255 22.48714 22.53610 22.56400 22.57777 22.60292 22.66895 31.41879 31.46557 31.49057 31.53388 41.45410 41.46414 41.48985 41.57002 191.68026 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 S O O O O N N N N C C C C C C C C C C H H H H H H H H H H H H 0.226780 -0.439971 -0.451648 -0.423595 -0.194974 -0.110730 -0.366463 -0.026570 -0.000910 -0.045486 -0.581734 -0.135416 -0.445798 -0.311530 0.324787 -0.225073 -0.118567 0.035932 -0.235063 0.314473 0.250656 0.239119 0.324993 0.194913 0.247578 0.374585 0.287143 0.368726 0.334051 0.347447 0.242343 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 S O O O O N N N N C C C C C C C C C C 0.226780 -0.065386 -0.082922 -0.076148 -0.194974 -0.110730 -0.032412 -0.026570 -0.000910 0.205170 -0.267261 0.103703 -0.120805 0.130961 0.324787 0.062070 -0.118567 0.035932 0.007280 0.00000 2.98415097e+00 2.32108270e+00 4.35466178e-02 2.25764254e+02 -1.81981962e+00 1.51598949e+02 -6.31279571e+00 -1.15865920e+01 1.15422375e+02 -8.3805 -2.0758 -0.0006 0.0005 0.0011 5.8007 21.1536 27.9353 40.6244 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.9677 27.4111 40.5641 71.8228 96.9112 109.0618 123.8440 160.5058 173.9620 200.4341 240.7448 251.0312 261.2763 286.2038 297.3848 321.6905 324.8754 356.6422 377.1028 410.1716 481.8038 484.4756 491.0765 535.3857 542.5718 544.7792 568.9446 587.6032 636.4089 657.8377 658.6883 670.8029 690.3319 744.9773 769.9049 783.4511 798.3677 858.9969 882.9888 889.1063 929.4999 953.7353 969.7786 999.9603 1006.1370 1016.6588 1021.9230 1057.2771 1073.4172 1096.3616 1130.1478 1147.0127 1156.2224 1180.4996 1188.0542 1234.1805 1247.5991 1257.8452 1273.9219 1298.3495 1313.8937 1322.5570 1331.4357 1335.0433 1345.5725 1359.8402 1367.5842 1373.4793 1381.4241 1413.1785 1456.5503 1512.7097 1522.4155 1594.7781 1637.6607 2954.3926 2954.8966 2996.8981 3053.0882 3066.7263 3082.0099 3124.6212 3255.4035 3470.8858 3526.6503 3550.7142 3582.6732 6.6287 7.4014 7.1489 6.2928 5.7725 7.2129 6.3680 4.7500 5.1886 8.5227 3.4056 3.2695 3.0464 3.1378 2.9604 2.6742 2.7490 1.8694 6.4520 7.5821 5.1228 6.5363 3.6042 1.4361 1.5981 3.2167 2.4534 6.6441 4.0964 6.1868 8.6096 5.6846 4.4867 5.7807 3.7010 5.3321 1.8980 7.7291 3.5754 1.4623 8.1069 1.8605 5.2913 2.9909 2.7870 3.2015 3.6289 3.7993 3.6584 2.6287 2.0919 1.1615 1.3534 1.2877 1.7431 1.5256 1.2506 2.7530 1.2263 1.3364 1.2889 3.7723 2.3145 1.1811 1.5158 1.4530 1.4751 1.2851 1.5024 4.3226 1.0787 4.1248 7.5187 6.6801 12.4264 1.0748 1.0774 1.0861 1.0859 1.0923 1.0892 1.0927 1.0980 1.0648 1.0796 1.0665 1.0670 0.0017 0.0033 0.0069 0.0191 0.0319 0.0505 0.0575 0.0721 0.0925 0.2017 0.1163 0.1214 0.1225 0.1514 0.1543 0.1630 0.1709 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