Gaussian 09 GINC-KIMIK2019 CBGUSER 000242486 EM64L-G09RevD.01 17-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 324.1996999999998 0 1 AuxInfo=1/0/N:25,24,23,22,17,18,19,20,8,14,12,21,10,7,11,16,9,15,13,3,6,5,4,2,1/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.1/rA:45OOO1OOOCCC3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s7;;s3s8s9;s1s9;s7;s2s9;s11;s4s13;s5s14s15;s12;s12;s17;s18;s6s19s20;s2;s4;s5;s6;s7;s8;s8;s14;s17;s18;s19;s20;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19953.inp" -scrdir="/scratch/" chk=000242486.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 000242486 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 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 2 2 3 4 4 5 5 6 6 7 7 7 8 8 8 9 9 9 11 12 12 13 14 14 15 17 17 18 18 19 19 20 20 22 22 22 23 23 23 24 24 24 25 25 25 7 11 13 22 10 15 23 16 24 21 25 8 12 26 10 27 28 10 11 13 14 17 18 15 16 29 16 19 30 20 31 21 32 21 33 34 35 36 37 38 39 40 41 42 43 44 45 1.4813 1.3601 1.3511 1.4559 1.2101 1.3922 1.4591 1.3593 1.4541 1.3751 1.4486 1.5209 1.5042 1.1152 1.5236 1.1101 1.1115 1.4646 1.4155 1.4216 1.3966 1.4082 1.3999 1.4163 1.4052 1.0875 1.4171 1.388 1.0908 1.3979 1.0931 1.4128 1.0877 1.4001 1.0844 1.098 1.095 1.0924 1.094 1.093 1.0934 1.0929 1.0962 1.0965 1.0936 1.0981 1.0938 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 7 13 15 16 21 1 1 1 8 8 12 7 7 7 10 10 27 10 10 11 3 3 8 1 1 9 7 7 17 2 2 9 11 11 16 4 4 13 5 5 14 12 12 19 12 12 20 17 17 21 18 18 21 6 6 19 2 2 2 34 34 35 4 4 4 37 37 38 5 5 5 40 40 41 6 6 6 43 43 44 1 2 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 11 22 23 24 25 8 12 26 12 26 26 10 27 28 27 28 28 11 13 13 8 9 9 9 14 14 17 18 18 9 15 15 16 29 29 13 16 16 14 15 15 19 30 30 20 31 31 21 32 32 21 33 33 19 20 20 34 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 43 44 45 44 45 45 117.8222 120.0167 112.274 119.682 117.9595 110.996 103.9712 104.1944 112.9633 111.662 112.4258 112.1616 110.4516 111.1894 109.9781 108.23 104.5377 120.7853 121.539 117.6185 120.5402 125.4689 113.966 123.0549 114.2169 122.7138 119.3619 120.7131 119.9247 112.5497 126.7565 120.6862 118.5565 120.922 120.5212 120.401 120.4176 119.1588 111.944 127.1608 120.895 120.4253 120.0413 119.5331 120.7538 119.4127 119.8291 118.6997 121.8569 119.4429 118.3956 119.8884 121.7157 112.5419 125.6605 121.7977 101.0875 111.4324 108.8047 112.0282 111.6756 111.3545 102.2953 110.2271 110.1817 111.6801 111.6052 110.5776 108.7387 111.2643 101.701 111.0386 111.8151 111.9015 110.3272 101.7215 110.3331 111.0004 112.0199 110.9873 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 11 11 11 7 7 22 22 13 13 13 23 23 15 15 15 24 24 16 16 16 25 25 21 21 21 1 1 1 12 12 12 26 26 26 1 1 8 8 26 26 7 7 27 27 28 28 11 11 13 13 10 10 13 13 10 10 11 11 1 1 9 9 7 7 18 18 7 7 17 17 2 2 9 9 11 11 29 29 4 4 13 13 12 12 30 30 12 12 31 31 17 17 32 32 18 18 33 33 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 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 18 18 18 18 19 19 19 19 20 20 20 20 7 7 7 11 11 13 13 22 22 22 15 15 23 23 23 16 16 24 24 24 21 21 25 25 25 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 15 15 15 15 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 8 12 26 9 14 9 15 34 35 36 13 16 37 38 39 14 15 40 41 42 19 20 43 44 45 10 27 28 10 27 28 10 27 28 17 18 17 18 17 18 3 9 3 9 3 9 3 8 3 8 1 14 1 14 2 15 2 15 16 29 16 29 19 30 19 30 20 31 20 31 4 16 4 16 5 15 5 15 5 14 5 14 21 32 21 32 21 33 21 33 6 20 6 20 6 19 6 19 40.7382 162.481 -79.5869 -11.4415 169.9016 -169.816 9.1715 159.4831 40.3056 -82.8501 90.8105 -90.9347 179.9533 61.0552 -61.2557 171.0288 -9.1408 82.9694 -39.633 -158.9314 -179.496 0.5394 -62.3927 179.7561 61.9176 -53.459 -176.5267 67.8853 -169.7849 67.1475 -48.4406 62.3289 -60.7387 -176.3268 142.8626 -37.3349 -96.7117 83.0908 30.7741 -149.4234 -143.7896 37.9281 -20.4556 161.2622 93.1814 -85.1009 172.98 -8.8365 -9.8349 168.3486 -5.5287 173.0155 177.1788 -4.277 1.6665 -177.3902 178.9373 -0.1194 -178.0241 1.7853 3.3139 -176.8768 179.1226 -0.7021 -0.6815 179.4939 -179.4687 1.3005 0.3327 -178.8981 4.6211 -173.6556 -176.4663 5.2571 -178.0581 2.0993 2.1317 -177.7108 -4.3972 175.4195 173.8791 -6.3042 0.5678 -179.686 -179.6066 0.1395 0.1127 -179.6903 179.3403 -0.4627 179.918 -0.1159 0.1656 -179.8683 179.7378 -0.2237 -0.463 179.5754 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 235 270 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 45 45 45 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= 18145 NPrTT= 93250 LenC2= 14443 LenP2D= 44930. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 1.95D-04 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 Using GEDIIS/GDIIS optimizer. local minimum Step number 26 out of a maximum of 235 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00075 0.00347 0.00385 0.00572 0.00755 0.00911 0.01049 0.01127 0.01400 0.01511 0.01644 0.01709 0.01921 0.01992 0.01995 0.02020 0.02024 0.02062 0.02066 0.02088 0.02096 0.02102 0.02107 0.02112 0.02154 0.02279 0.02426 0.02821 0.03112 0.03567 0.04098 0.04880 0.05165 0.05832 0.08469 0.09338 0.09901 0.09936 0.10084 0.10467 0.10600 0.10605 0.10711 0.10813 0.10880 0.15492 0.15765 0.15894 0.15953 0.15988 0.15993 0.15999 0.16000 0.16001 0.16005 0.16007 0.16034 0.16050 0.16090 0.16126 0.16574 0.16982 0.17344 0.19286 0.21342 0.22009 0.22938 0.23364 0.23722 0.23949 0.24669 0.24846 0.24915 0.25032 0.25064 0.25196 0.25815 0.26056 0.27640 0.28534 0.29406 0.30519 0.32036 0.32110 0.32381 0.32549 0.32870 0.33409 0.33892 0.33975 0.34024 0.34205 0.34239 0.34344 0.34387 0.34415 0.34455 0.34480 0.34533 0.34721 0.34775 0.35057 0.35070 0.35109 0.35474 0.35678 0.37377 0.37819 0.38436 0.38805 0.40603 0.40735 0.41029 0.41667 0.43443 0.44348 0.44722 0.44990 0.45355 0.45551 0.46869 0.47228 0.48648 0.49756 0.50429 0.55049 0.61074 0.64369 0.88873 RFO step: Lambda=-3.16421850D-08. 1 2 0.00110741 0.00000062 0.00000067 0.00000053 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 2.83161 2.64861 2.65251 2.79920 2.39864 2.67303 2.80304 2.62646 2.79130 2.65127 2.76825 2.90480 2.85870 2.09865 2.90274 2.08577 2.09566 2.79912 2.71733 2.71096 2.64915 2.68056 2.67196 2.68121 2.67076 2.06382 2.70614 2.65755 2.07308 2.66854 2.06956 2.67868 2.06739 2.67966 2.06738 2.07956 2.08341 2.09003 2.08068 2.09328 2.08399 2.08275 2.08219 2.08123 2.09284 2.07831 2.09282 1.99966 2.02801 1.99914 2.13568 2.05234 1.89124 1.87872 1.86796 1.98890 1.90862 1.92408 1.97142 1.93388 1.90756 1.89363 1.88815 1.86569 2.08146 2.16445 2.03502 2.08226 2.18140 2.01725 2.14233 2.01337 2.12725 2.09716 2.11372 2.07157 2.12600 2.02704 2.12713 2.10421 2.09559 2.08321 2.09998 2.09790 2.08463 1.98872 2.20989 2.08386 2.11157 2.09129 2.08033 2.11359 2.08137 2.08782 2.08994 2.12196 2.07123 2.08490 2.08461 2.11367 2.01203 2.17645 2.09468 1.83396 1.91304 1.92112 1.91577 1.92427 1.95206 1.83864 1.92590 1.92075 1.92159 1.92867 1.92659 1.94146 1.94180 1.81139 1.90669 1.92636 1.93497 1.94391 1.83433 1.94301 1.91408 1.91282 1.91422 0.93787 3.09639 -1.11865 -0.40275 2.76180 -1.56016 1.66338 -3.04108 1.18454 -0.96949 1.23378 -1.94731 -3.13276 1.07689 -1.05349 2.89885 -0.28406 1.31684 -0.81331 -2.89500 -3.12792 0.00673 -1.07067 3.14108 1.06994 -0.97472 -3.10350 1.12816 -3.06553 1.08888 -0.96265 1.05567 -1.07311 -3.12463 2.44603 -0.73735 -1.73930 1.36050 0.41432 -2.76906 -2.72678 0.48369 -0.57554 2.63493 1.44247 -1.63024 -2.98988 0.07840 0.07696 -3.13795 -0.13488 2.98228 3.07600 -0.09002 0.21480 -3.01343 -2.99972 0.05523 -3.11788 0.00302 0.04645 -3.11583 3.08725 -0.05558 -0.01356 3.12679 -3.09786 0.07455 0.00255 -3.10823 -0.09914 3.08165 3.12446 0.02206 3.13858 0.03505 0.01753 -3.08599 0.01411 3.11235 3.11655 -0.06839 0.01212 -3.14040 -3.12824 0.00242 0.00969 -3.12757 3.12036 -0.01690 3.13542 0.00042 0.00444 -3.13056 3.13767 -0.01118 -0.00833 3.12601 0.00001 0.00001 -0.00004 -0.00001 0.00000 -0.00001 0.00000 0.00004 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00002 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 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00002 -0.00004 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00003 -0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 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0.00000 0.00015 0.00015 0.00015 0.00019 0.00031 -0.00145 -0.00144 0.00053 0.00046 0.00055 0.00002 0.00022 0.00000 0.00001 0.00007 -0.00230 -0.00250 0.00052 0.00054 0.00054 -0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00012 -0.00017 -0.00018 -0.00011 -0.00016 -0.00018 -0.00015 -0.00020 -0.00021 -0.00031 -0.00032 -0.00033 -0.00034 -0.00029 -0.00030 -0.00064 -0.00028 -0.00060 -0.00025 -0.00060 -0.00024 0.00098 0.00061 0.00047 0.00010 -0.00057 -0.00070 -0.00008 -0.00021 0.00072 0.00072 0.00021 0.00021 -0.00001 -0.00005 0.00010 0.00007 -0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00002 0.00000 0.00001 0.00006 -0.00013 0.00008 -0.00012 -0.00020 0.00000 -0.00017 0.00003 0.00002 -0.00019 0.00022 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00002 -0.00003 0.00001 0.00000 -0.00001 0.00005 0.00001 0.00001 0.00000 -0.00003 0.00000 0.00001 -0.00004 -0.00001 0.00000 0.00001 -0.00004 0.00003 0.00001 0.00000 -0.00001 0.00001 -0.00003 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00003 0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00004 -0.00001 0.00003 -0.00002 0.00002 0.00000 -0.00004 -0.00001 0.00000 0.00003 -0.00005 -0.00001 0.00000 0.00004 0.00000 0.00002 -0.00002 0.00002 0.00001 0.00001 0.00000 -0.00001 0.00004 -0.00005 0.00001 -0.00002 0.00002 0.00000 0.00005 -0.00004 -0.00002 -0.00002 0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00008 0.00006 0.00002 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00000 -0.00002 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00001 -0.00003 -0.00007 0.00006 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00002 -0.00005 0.00001 -0.00003 0.00005 -0.00006 0.00006 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00012 -0.00013 -0.00011 0.00028 0.00015 0.00015 0.00028 -0.00003 -0.00001 -0.00011 0.00008 0.00008 0.00023 0.00021 0.00020 0.00070 0.00085 -0.00073 -0.00078 -0.00084 0.00002 0.00001 0.00004 0.00004 0.00003 -0.00014 -0.00016 -0.00018 -0.00015 -0.00016 -0.00018 -0.00018 -0.00020 -0.00022 0.00065 0.00060 0.00066 0.00061 0.00068 0.00063 0.00027 0.00024 0.00026 0.00023 0.00030 0.00027 -0.00015 -0.00011 -0.00014 -0.00011 -0.00016 -0.00002 -0.00016 -0.00002 0.00010 -0.00004 0.00010 -0.00004 0.00021 0.00016 0.00008 0.00003 -0.00005 -0.00008 0.00000 -0.00003 0.00006 0.00007 0.00001 0.00002 -0.00008 -0.00009 0.00004 0.00004 0.00007 -0.00007 0.00011 -0.00003 -0.00015 0.00001 -0.00014 0.00001 -0.00001 -0.00002 0.00002 0.00001 0.00000 0.00002 -0.00001 0.00000 0.00001 0.00002 0.00001 0.00003 0.00000 -0.00002 -0.00002 -0.00003 0.00009 0.00004 -0.00016 -0.00001 -0.00005 -0.00001 0.00007 0.00015 0.00011 0.00001 0.00001 -0.00006 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00012 -0.00009 0.00001 0.00007 0.00001 0.00000 0.00001 -0.00007 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00002 -0.00003 0.00001 0.00000 0.00000 0.00000 -0.00011 0.00004 -0.00009 -0.00031 -0.00002 0.00000 0.00000 -0.00007 -0.00001 0.00002 0.00004 -0.00005 0.00000 0.00000 0.00008 -0.00005 0.00003 -0.00001 -0.00014 0.00012 0.00010 -0.00004 -0.00008 0.00004 0.00001 -0.00005 -0.00002 0.00003 -0.00002 -0.00006 0.00016 -0.00011 -0.00005 0.00006 -0.00001 0.00001 0.00000 0.00000 0.00013 -0.00021 0.00008 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00002 -0.00001 0.00000 0.00001 -0.00003 0.00002 0.00001 0.00001 -0.00002 0.00003 -0.00012 0.00005 0.00007 -0.00008 0.00004 0.00001 -0.00005 0.00000 0.00002 0.00003 -0.00001 -0.00011 -0.00005 0.00005 0.00011 -0.00005 0.00005 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00003 0.00002 0.00004 0.00047 0.00046 -0.00130 -0.00116 0.00050 0.00045 0.00045 0.00010 0.00030 0.00023 0.00023 0.00027 -0.00159 -0.00165 -0.00021 -0.00024 -0.00030 0.00001 0.00001 0.00004 0.00003 0.00001 -0.00026 -0.00033 -0.00036 -0.00026 -0.00033 -0.00036 -0.00033 -0.00040 -0.00043 0.00034 0.00027 0.00033 0.00027 0.00039 0.00033 -0.00037 -0.00005 -0.00034 -0.00002 -0.00030 0.00003 0.00084 0.00050 0.00032 -0.00001 -0.00073 -0.00072 -0.00024 -0.00023 0.00082 0.00068 0.00031 0.00018 0.00019 0.00012 0.00018 0.00011 -0.00006 -0.00010 0.00000 -0.00004 0.00007 0.00009 0.00001 0.00003 -0.00002 -0.00022 0.00012 -0.00008 -0.00013 -0.00007 -0.00006 0.00000 -0.00012 -0.00018 0.00008 0.00002 -0.00002 -0.00002 0.00002 0.00002 0.00000 0.00001 -0.00003 -0.00002 0.00002 0.00003 0.00002 0.00003 -0.00001 -0.00002 -0.00002 -0.00002 2.83171 2.64865 2.65235 2.79919 2.39859 2.67302 2.80311 2.62661 2.79141 2.65129 2.76826 2.90474 2.85870 2.09865 2.90273 2.08577 2.09567 2.79924 2.71724 2.71098 2.64922 2.68057 2.67195 2.68122 2.67069 2.06383 2.70614 2.65754 2.07308 2.66854 2.06955 2.67867 2.06740 2.67966 2.06738 2.07957 2.08340 2.09002 2.08066 2.09328 2.08399 2.08277 2.08216 2.08124 2.09284 2.07831 2.09282 1.99955 2.02804 1.99905 2.13537 2.05231 1.89124 1.87872 1.86789 1.98889 1.90865 1.92412 1.97137 1.93389 1.90756 1.89371 1.88810 1.86571 2.08144 2.16431 2.03514 2.08236 2.18136 2.01717 2.14237 2.01338 2.12720 2.09714 2.11375 2.07156 2.12593 2.02720 2.12702 2.10415 2.09564 2.08320 2.09999 2.09790 2.08463 1.98884 2.20969 2.08393 2.11157 2.09129 2.08032 2.11360 2.08138 2.08780 2.08996 2.12195 2.07123 2.08490 2.08458 2.11369 2.01204 2.17646 2.09466 1.83400 1.91292 1.92117 1.91584 1.92418 1.95211 1.83865 1.92585 1.92075 1.92161 1.92870 1.92659 1.94135 1.94175 1.81144 1.90680 1.92631 1.93502 1.94391 1.83433 1.94301 1.91409 1.91280 1.91423 0.93790 3.09641 -1.11862 -0.40228 2.76226 -1.56146 1.66222 -3.04058 1.18499 -0.96904 1.23387 -1.94701 -3.13253 1.07711 -1.05323 2.89726 -0.28571 1.31662 -0.81354 -2.89530 -3.12790 0.00673 -1.07063 3.14111 1.06995 -0.97498 -3.10383 1.12780 -3.06579 1.08855 -0.96301 1.05534 -1.07351 -3.12506 2.44636 -0.73707 -1.73897 1.36077 0.41471 -2.76873 -2.72715 0.48364 -0.57588 2.63491 1.44217 -1.63022 -2.98904 0.07889 0.07728 -3.13796 -0.13560 2.98157 3.07576 -0.09025 0.21562 -3.01275 -2.99941 0.05541 -3.11769 0.00313 0.04664 -3.11573 3.08719 -0.05568 -0.01356 3.12675 -3.09779 0.07464 0.00256 -3.10820 -0.09916 3.08143 3.12458 0.02198 3.13845 0.03498 0.01748 -3.08599 0.01399 3.11218 3.11663 -0.06837 0.01210 -3.14043 -3.12822 0.00244 0.00969 -3.12756 3.12033 -0.01692 3.13544 0.00045 0.00446 -3.13053 3.13766 -0.01119 -0.00834 3.12598 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000041 0.000008 0.004900 0.001107 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.829366e-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 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 2 2 3 4 4 5 5 6 6 7 7 7 8 8 8 9 9 9 11 12 12 13 14 14 15 17 17 18 18 19 19 20 20 22 22 22 23 23 23 24 24 24 25 25 25 7 11 13 22 10 15 23 16 24 21 25 8 12 26 10 27 28 10 11 13 14 17 18 15 16 29 16 19 30 20 31 21 32 21 33 34 35 36 37 38 39 40 41 42 43 44 45 1.4984 1.4016 1.4036 1.4813 1.2693 1.4145 1.4833 1.3899 1.4771 1.403 1.4649 1.5372 1.5128 1.1106 1.5361 1.1037 1.109 1.4812 1.4379 1.4346 1.4019 1.4185 1.4139 1.4188 1.4133 1.0921 1.432 1.4063 1.097 1.4121 1.0952 1.4175 1.094 1.418 1.094 1.1005 1.1025 1.106 1.101 1.1077 1.1028 1.1021 1.1018 1.1013 1.1075 1.0998 1.1075 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 7 13 15 16 21 1 1 1 8 8 12 7 7 7 10 10 27 10 10 11 3 3 8 1 1 9 7 7 17 2 2 9 11 11 16 4 4 13 5 5 14 12 12 19 12 12 20 17 17 21 18 18 21 6 6 19 2 2 2 34 34 35 4 4 4 37 37 38 5 5 5 40 40 41 6 6 6 43 43 44 1 2 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 11 22 23 24 25 8 12 26 12 26 26 10 27 28 27 28 28 11 13 13 8 9 9 9 14 14 17 18 18 9 15 15 16 29 29 13 16 16 14 15 15 19 30 30 20 31 31 21 32 32 21 33 33 19 20 20 34 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 43 44 45 44 45 45 114.5722 116.1963 114.5424 122.3655 117.5901 108.3599 107.6427 107.0264 113.9554 109.356 110.2416 112.954 110.8033 109.2954 108.497 108.1829 106.896 119.2587 124.0138 116.5981 119.3045 124.9853 115.5797 122.7464 115.3575 121.8825 120.1585 121.107 118.6923 121.8107 116.1408 121.8756 120.5621 120.0683 119.3592 120.3202 120.2008 119.4407 113.9452 126.6175 119.3961 120.9842 119.8218 119.1939 121.0996 119.2537 119.6233 119.7447 121.5795 118.6729 119.4557 119.4393 121.1045 115.281 124.7012 120.0166 105.0784 109.6091 110.0718 109.7654 110.2525 111.8449 105.3466 110.346 110.0511 110.099 110.5047 110.3857 111.2375 111.2571 103.785 109.2454 110.3725 110.8656 111.3779 105.0991 111.3265 109.6685 109.5962 109.6767 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D96 D97 11 11 11 7 7 22 22 13 13 13 23 23 15 15 15 24 24 16 16 16 25 25 21 21 21 1 1 1 12 12 12 26 26 26 1 1 8 8 26 26 7 7 27 27 28 28 11 11 13 13 10 10 13 13 10 10 11 11 1 1 9 9 7 7 18 18 7 7 17 17 2 2 9 9 11 11 29 29 4 4 13 13 12 12 30 30 12 12 31 31 17 17 32 32 18 18 33 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 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 18 18 18 18 19 19 19 19 20 20 20 7 7 7 11 11 13 13 22 22 22 15 15 23 23 23 16 16 24 24 24 21 21 25 25 25 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 15 15 15 15 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 8 12 26 9 14 9 15 34 35 36 13 16 37 38 39 14 15 40 41 42 19 20 43 44 45 10 27 28 10 27 28 10 27 28 17 18 17 18 17 18 3 9 3 9 3 9 3 8 3 8 1 14 1 14 2 15 2 15 16 29 16 29 19 30 19 30 20 31 20 31 4 16 4 16 5 15 5 15 5 14 5 14 21 32 21 32 21 33 21 33 6 20 6 20 6 19 6 53.7361 177.4101 -64.0942 -23.0761 158.2394 -89.3905 95.3046 -174.2411 67.869 -55.5476 70.6902 -111.5726 -179.4939 61.701 -60.3607 166.0921 -16.2754 75.4491 -46.599 -165.8713 -179.2165 0.3854 -61.3448 179.9706 61.3031 -55.8476 -177.8176 64.6387 -175.6419 62.388 -55.1556 60.4854 -61.4847 -179.0283 140.1471 -42.2469 -99.6548 77.9512 23.7386 -158.6554 -156.233 27.7132 -32.9758 150.9705 82.6476 -93.4061 -171.3075 4.4917 4.4095 -179.7912 -7.7278 170.8722 176.242 -5.1579 12.3071 -172.6569 -171.8715 3.1644 -178.6414 0.1728 2.6616 -178.5242 176.8865 -3.1845 -0.7769 179.1521 -177.4942 4.2713 0.1461 -178.0883 -5.6803 176.5653 179.0181 1.2638 179.8271 2.0081 1.0046 -176.8144 0.8083 178.3247 178.5654 -3.9182 0.6944 -179.9319 -179.235 0.1387 0.5552 -179.1966 178.7832 -0.9686 179.6461 0.0241 0.2542 -179.3678 179.7754 -0.6404 -0.4771 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 324.1996999999998 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3.657120 7.807637 2.440570 2.852141 1.437949 2.518685 0.000000 2.430584 6.663629 4.953142 7.890118 7.110313 4.239656 1.512759 2.557259 4.322799 3.921240 3.718148 0.000000 3.756252 1.403646 3.016407 2.457696 3.778809 9.952874 4.254944 3.913210 1.434578 2.574766 2.443954 5.736011 0.000000 2.369095 4.223109 4.901468 3.751038 2.350238 8.637975 3.682299 4.245290 2.482410 3.814198 1.401869 4.781453 2.824392 0.000000 4.227828 2.395449 4.423019 1.414508 2.521258 10.633085 5.082151 5.039058 2.494161 3.868888 2.829636 6.489978 1.418835 2.456617 0.000000 3.683670 3.714033 5.204169 2.467677 1.389861 10.033743 4.854431 5.170593 2.880550 4.353968 2.444895 6.087794 2.461941 1.413307 1.432026 0.000000 3.662275 7.546968 5.737606 8.907381 8.199853 3.683222 2.540999 3.489307 5.364737 4.842007 4.870334 1.418494 6.737449 5.918104 7.538580 7.189596 0.000000 2.867267 7.408746 5.695715 8.434255 7.369347 3.762132 2.549075 3.309194 4.986823 4.667323 4.215624 1.413938 6.385293 5.103906 7.023996 6.465862 2.436638 0.000000 4.809953 8.915674 6.987828 10.237807 9.348339 2.382498 3.839013 4.694521 6.689891 6.133699 6.112627 2.458402 8.084158 7.083649 8.852032 8.412555 1.406314 2.821568 0.000000 4.234354 8.805296 6.963464 9.829731 8.623373 2.498870 3.850192 4.570876 6.394731 6.004576 5.604523 2.460892 7.796686 6.414915 8.418638 7.800047 2.824590 1.412128 2.455830 0.000000 5.040898 9.478770 7.527223 10.654996 9.539581 1.402993 4.351766 5.139809 7.131104 6.630537 6.421864 2.839903 8.550326 7.299011 9.243401 8.683013 2.442345 2.444229 1.417495 1.418016 0.000000 5.766562 1.481272 3.032578 3.420685 5.713465 11.489567 5.968183 5.042712 3.336978 3.546235 4.624362 7.391451 2.449509 5.117931 3.301302 4.586916 8.362930 7.970169 9.673097 9.341578 10.114365 0.000000 6.390760 3.001913 5.763396 1.483305 3.932035 12.674144 7.010597 6.916697 4.452262 5.575389 5.036893 8.477891 3.126204 4.664778 2.438037 3.485439 9.322834 9.214579 10.697260 10.606228 11.283188 3.909651 0.000000 6.096965 5.313994 7.405988 2.796167 1.477092 12.288465 7.347882 7.649091 5.277786 6.729561 4.938177 8.514358 4.459256 3.733505 3.055193 2.512265 9.616838 8.766073 10.791390 10.035180 10.983007 5.928465 3.711025 0.000000 7.085218 11.665994 9.667618 12.702251 11.324181 1.464894 6.631577 7.308597 9.274296 8.801106 8.471467 5.145527 10.682549 9.201493 11.290476 10.604400 4.894018 4.302907 3.724947 2.891770 2.453171 12.178023 13.459972 12.748119 0.000000 2.110248 5.045717 3.861448 6.359078 6.047998 6.209974 1.110557 2.174342 2.986254 2.812420 2.713045 2.164318 4.231712 3.856420 5.043959 4.902576 2.657155 3.435809 4.054108 4.610454 4.853850 6.054759 6.681611 7.369866 7.242899 0.000000 3.432952 5.055851 2.581559 7.128458 7.474967 6.397909 2.187748 1.103744 3.421374 2.157200 3.872113 2.849968 4.677101 5.272269 5.905240 6.153983 3.373177 3.743430 4.509478 4.805682 5.119997 5.526204 7.573543 8.634500 7.324148 2.531311 0.000000 2.736111 5.049769 2.881613 6.719572 6.721026 6.335335 2.172383 1.108978 3.069395 2.156957 3.226012 2.773566 4.385624 4.519527 5.435257 5.479534 3.882841 3.032612 4.879205 4.239673 5.026533 5.303961 7.493270 7.876016 6.954575 3.089826 1.777519 0.000000 2.569489 5.314125 5.838676 4.631350 2.533013 8.332333 4.006961 4.832884 3.468110 4.679302 2.166138 4.820567 3.916384 1.092127 3.444627 2.168799 5.935461 4.965982 6.966294 6.153541 7.062048 6.190589 5.533293 3.991317 8.808656 4.231923 5.861556 5.021622 0.000000 3.999198 7.307958 5.596483 8.777068 8.294919 4.546638 2.747945 3.630419 5.335625 4.791706 5.008930 2.182506 6.619869 6.081364 7.467705 7.245159 1.097028 3.433630 2.164765 3.921542 3.432674 8.227491 9.021312 9.676959 5.853747 2.424723 3.350525 4.284057 6.206216 0.000000 2.581926 7.046040 5.520511 7.890322 6.750066 4.663070 2.752970 3.316128 4.629113 4.469979 3.794059 2.170721 5.957759 4.566663 6.501997 5.892602 3.428630 1.095163 3.916514 2.173098 3.436259 7.498359 8.810400 8.096452 4.962099 3.776550 3.992932 2.810750 4.419211 4.338491 0.000000 5.771687 9.677377 7.728721 11.067208 10.232538 2.560264 4.726752 5.547896 7.548001 6.947540 7.029251 3.457680 8.913290 7.998611 9.704103 9.300489 2.187690 3.915372 1.094016 3.437699 2.166634 10.480858 11.425969 11.676446 4.022048 4.762109 5.219398 5.820263 7.885626 2.514456 5.010269 0.000000 4.879935 9.463452 7.661638 10.356261 9.002234 2.790345 4.718100 5.336985 7.048671 6.715912 6.202953 3.444369 8.414179 6.895711 8.960933 8.268013 3.918424 2.170159 3.454196 1.094012 2.193277 9.901233 11.239502 10.380195 2.589290 5.562704 5.647188 4.828952 6.550244 5.015346 2.491222 4.348108 0.000000 6.723434 2.062345 3.592119 3.985740 6.566807 12.315662 6.798268 5.822418 4.254822 4.323353 5.595101 8.228516 3.328213 6.097127 4.123059 5.491769 9.101630 8.892009 10.425113 10.250205 10.948807 1.100455 4.140968 6.656535 13.060601 6.782134 6.155933 6.153764 7.181637 8.871866 8.482851 11.173585 10.850536 0.000000 5.469236 2.122685 2.328379 4.285442 6.202910 10.821704 5.524572 4.399137 3.205860 3.015331 4.518038 6.856223 2.790109 5.240547 3.873963 4.984194 7.839125 7.367546 9.091118 8.694272 9.474977 1.102492 4.887630 6.589514 11.475672 5.749182 4.819644 4.531652 6.278104 7.774935 6.904486 9.911800 9.228699 1.801958 0.000000 6.041595 2.131172 3.907534 3.012689 5.293050 11.961704 6.483667 5.658787 3.741926 4.220806 4.820765 7.884239 2.708851 5.054204 3.123320 4.340183 8.964391 8.323917 10.252440 9.700953 10.585564 1.105994 3.788622 5.313549 12.554318 6.656739 6.280702 5.790133 6.077313 8.916596 7.728343 11.118523 10.171096 1.810204 1.829246 0.000000 7.429560 3.784698 6.628356 2.068083 4.551144 13.749792 8.082159 7.929505 5.455787 6.543737 6.056558 9.551833 4.074612 5.605714 3.330996 4.327483 10.416611 10.252247 11.790315 11.648225 12.357183 4.408339 1.101046 3.975635 14.510413 7.776479 8.580180 8.459573 6.432975 10.117741 9.803860 12.524718 12.251279 4.472698 5.466438 4.131222 0.000000 6.297436 3.693506 6.243110 2.137708 3.692911 12.479743 6.950097 7.089413 4.678856 5.886018 5.024386 8.361762 3.546881 4.522261 2.738450 3.418845 9.125766 9.146120 10.481717 10.502173 11.111458 4.810241 1.107717 3.604733 13.301404 6.511491 7.753241 7.743367 5.261448 8.783895 8.809206 11.166625 11.165986 5.099320 5.707334 4.759773 1.810411 0.000000 6.315381 2.346619 5.077275 2.130268 4.696126 12.435505 6.709053 6.466556 4.165812 5.062801 5.007755 8.208794 2.874335 4.942757 2.721721 3.968152 8.975726 9.046153 10.373573 10.440043 11.041672 3.344139 1.102798 4.679792 13.290150 6.323995 6.997372 7.114171 5.907320 8.598769 8.720286 11.058917 11.134453 3.412387 4.309724 3.513083 1.810834 1.815007 0.000000 6.585784 5.231608 7.583237 2.574028 2.139144 12.838419 7.717094 8.010852 5.545945 6.989016 5.364751 8.959603 4.568287 4.257446 3.165360 2.948508 9.968589 9.360986 11.198212 10.657378 11.514246 5.962062 3.063931 1.102144 13.396179 7.590289 8.926164 8.364691 4.617494 9.909949 8.776946 12.025895 11.087249 6.547868 6.751887 5.425746 3.207551 2.822931 4.122428 0.000000 6.291314 5.029153 7.144355 2.559865 2.139160 12.546683 7.511324 7.604188 5.220255 6.592748 5.071282 8.717927 4.301580 4.020287 2.985984 2.764691 9.895978 8.909276 11.082175 10.205568 11.224426 5.380094 3.729507 1.101848 12.961295 7.635883 8.590971 7.732693 4.425428 9.994894 8.163464 12.008019 10.508460 6.108368 6.036398 4.617566 3.878821 3.944043 4.631986 1.797041 0.000000 6.690449 6.396945 8.383275 3.893504 2.042058 12.657534 8.029176 8.443669 6.181840 7.638110 5.663472 9.083084 5.482028 4.349795 4.097478 3.335498 10.191499 9.227195 11.293566 10.424012 11.401698 6.984489 4.745361 1.101338 13.036166 8.088059 9.461983 8.614667 4.349071 10.312042 8.527738 12.185356 10.693101 7.731143 7.606700 6.327620 4.928770 4.539621 5.744597 1.809086 1.814239 0.000000 7.083391 11.479793 9.360708 12.611558 11.366637 2.134288 6.621176 7.086119 9.136940 8.573202 8.426659 5.200107 10.543761 9.218139 11.210387 10.593339 5.130985 4.227102 4.100108 2.877181 2.778863 11.863083 13.436173 12.752484 1.107483 7.351778 7.091569 6.591235 8.899134 6.134171 4.757339 4.528103 2.382510 12.743763 11.093880 12.223278 14.466266 13.368025 13.241772 13.438766 12.871793 13.073403 0.000000 8.133545 12.696805 10.650366 13.764168 12.368728 2.048124 7.626989 8.304370 10.318413 9.812464 9.526096 6.124046 11.732102 10.255176 12.350850 11.662109 5.715105 5.368759 4.430279 3.963894 3.328650 13.221740 14.490885 13.801005 1.099797 8.176101 8.246743 7.980082 9.844562 6.594611 6.058304 4.486176 3.683270 14.085315 12.509476 13.622407 15.549324 14.308431 14.306143 14.437197 14.036314 14.074041 1.804434 0.000000 6.863115 11.628483 9.841579 12.429803 10.827829 2.133644 6.635547 7.449698 9.181347 8.879607 8.240139 5.197598 10.550776 8.818562 11.028174 10.223201 5.120443 4.230936 4.091318 2.880917 2.777781 12.176103 13.234430 12.244478 1.107473 7.265852 7.620566 7.084894 8.313261 6.117408 4.755290 4.513673 2.386599 13.108461 11.534018 12.471971 14.269615 13.034772 13.154410 12.929647 12.496062 12.450582 1.809898 1.804516 0.000000 0.4887872 0.0892280 0.0793986 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= 272 272 272 272 272 MxSgAt= 45 MxSgA2= 45. 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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= 18145 NPrTT= 93250 LenC2= 14316 LenP2D= 44339. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 2.02D-04 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 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= 270 270 271 271 272 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1185.41330537803 -1185.43854478112 -0.025239403086 -1185.65575793587 -0.217213154751 -1185.71137940563 -0.055621469763 -1185.76422829706 -0.052848891427 -1185.76881180945 -0.004583512388 -1185.76947556264 -0.000663753193 -1185.76958165796 -0.000106095323 -1185.76959031302 -0.000008655055 -1185.76946391167 0.000126401352 -1185.76946422532 -0.000000313652 -1185.76946461395 -0.000000388631 -1185.76946492854 -0.000000314592 -1185.76946496121 -0.000000032672 -1185.76946496320 -0.000000001989 -1185.76946496336 -0.000000000155 -1185.76946496349 -0.000000000135 -1185.76946496349 0.000000000003 -1185.76946496 18 1.181727492947e+03 -7.101305006815e+03 2.569238000180e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=902825470. IVT= 274420 IEndB= 274420 NGot= 939524096 MDV= 49019567 LenX= 49019567 LenY= 48935026 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= 42195 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.22093283e-01 -1.17582395e+00 -3.99105122e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.016583170 -0.004403619 -0.000876807 0.013336738 0.007131378 0.000616642 0.027764389 0.079764431 0.004246540 0.013024251 -0.000564686 -0.004741820 0.005606662 -0.013204852 0.000345258 -0.013184555 -0.000146665 0.002576464 -0.002582054 -0.009174617 0.002051609 -0.007995782 0.008464190 -0.005229669 0.001231139 -0.004921925 0.002394824 -0.031177099 -0.057634539 -0.000506123 0.009171875 -0.007438699 -0.002455208 0.004484658 0.004027831 0.010568732 -0.014593748 -0.013047841 0.002507540 0.002181817 0.006995057 0.000495839 -0.012808383 0.004178041 -0.004370080 -0.021407708 0.006524784 0.003514430 0.004194758 0.003724729 0.003800076 0.007940395 -0.000694424 -0.006386718 -0.000414085 -0.000285910 -0.001388351 -0.001388109 -0.001800586 -0.003182133 -0.003071957 0.007324574 0.011215092 -0.001759464 0.013069698 -0.006995546 0.008175424 0.000715087 -0.008874786 -0.001584928 -0.010511857 -0.007724585 -0.009764062 0.004373508 0.008781952 -0.004292099 0.005552422 -0.002984766 0.003759635 -0.003091100 0.001677955 -0.000158153 -0.004571160 0.001545015 -0.000656707 -0.001830722 0.000164910 0.001897470 0.001753678 0.003353181 0.000680974 -0.000792144 0.000312229 -0.003819221 0.000224592 0.001405993 -0.002210874 -0.003390295 -0.004919040 0.007629286 0.002113537 -0.000783412 0.003418175 0.000804399 -0.002488210 0.008911912 0.001613964 0.001783985 0.007343298 -0.000520387 0.007249140 -0.000261802 -0.006093727 0.007243647 -0.000054955 0.004991034 0.007497943 0.008926587 -0.002378481 0.001402709 0.002959972 -0.001260405 -0.001992086 0.007570390 -0.003314896 -0.001313193 0.000598310 0.000444503 -0.009328869 -0.002661514 -0.004397664 -0.006522755 0.001622316 -0.008320239 -0.003687546 0.079764431 0.011030173 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1185.80055466836 -1185.80057691038 -0.000022242019 -1185.80057613743 0.000000772950 -1185.80057713099 -0.000000993562 -1185.80057716197 -0.000000030973 -1185.80057718259 -0.000000020621 -1185.80057718370 -0.000000001112 -1185.80057718371 -0.000000000016 -1185.80057718372 -0.000000000009 -1185.80057718 9 1.180217677773e+03 -7.024304909138e+03 2.531657070879e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=902825470. IVT= 274420 IEndB= 274420 NGot= 939524096 MDV= 49019567 LenX= 49019567 LenY= 48935026 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= 42195 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.801917 -18.796622 -18.795356 -18.783735 -18.774566 -18.742120 -9.984963 -9.984353 -9.977441 -9.974395 -9.971686 -9.968102 -9.964582 -9.953628 -9.949241 -9.940447 -9.930634 -9.920984 -9.914564 -9.912485 -9.910667 -9.910292 -9.907792 -9.906737 -9.906553 -0.980283 -0.975968 -0.970884 -0.962773 -0.943313 -0.933797 -0.788655 -0.779679 -0.734164 -0.710280 -0.687818 -0.685293 -0.680069 -0.647536 -0.643758 -0.628876 -0.615444 -0.587420 -0.566195 -0.559108 -0.535969 -0.524237 -0.499741 -0.486551 -0.482230 -0.475188 -0.460944 -0.438212 -0.437543 -0.433815 -0.423805 -0.421483 -0.415315 -0.411544 -0.404471 -0.401973 -0.393523 -0.387488 -0.383002 -0.381183 -0.378146 -0.374545 -0.372679 -0.365131 -0.363766 -0.353410 -0.348412 -0.338092 -0.330500 -0.321750 -0.316260 -0.305424 -0.304094 -0.296398 -0.288549 -0.282130 -0.281163 -0.274806 -0.246481 -0.233943 -0.231530 -0.217353 -0.205585 -0.198744 -0.192314 -0.186928 -0.087981 -0.043054 -0.038993 -0.031407 -0.000995 0.019185 0.041044 0.046662 0.051644 0.064347 0.082987 0.088587 0.089631 0.095538 0.099989 0.105232 0.111985 0.120764 0.124599 0.134433 0.139161 0.143915 0.146084 0.151573 0.156515 0.158397 0.160048 0.165778 0.166724 0.168839 0.172229 0.177261 0.182119 0.186173 0.188769 0.191987 0.196817 0.201705 0.205111 0.210254 0.216164 0.220470 0.226166 0.228841 0.230869 0.237068 0.243770 0.254092 0.263274 0.268406 0.271518 0.283369 0.284941 0.287898 0.290756 0.294433 0.297677 0.302863 0.305211 0.316518 0.320510 0.323313 0.329557 0.331261 0.337625 0.343155 0.347543 0.354507 0.357936 0.364906 0.375700 0.380323 0.385739 0.390415 0.396318 0.399974 0.405109 0.411704 0.414038 0.419272 0.421582 0.424887 0.428173 0.435514 0.438889 0.444920 0.454393 0.464185 0.478533 0.489578 0.495932 0.505971 0.514888 0.524722 0.529515 0.555411 0.558969 0.573224 0.579952 0.586588 0.597041 0.599699 0.615510 0.626130 0.633978 0.652131 0.659071 0.690006 0.698198 0.724179 0.737247 0.744220 0.762890 0.776768 0.783483 0.786639 0.794038 0.798950 0.824687 0.833081 0.851453 0.855806 0.862756 0.874171 0.881128 0.889615 0.894859 0.910286 0.918777 0.931366 0.937341 0.958230 0.976517 0.981460 0.986390 1.002426 1.013365 1.028009 1.031413 1.042026 1.043379 1.055890 1.058058 1.068671 1.077895 1.086869 1.097988 1.103277 1.116835 1.125442 1.136405 1.148530 1.158923 1.165077 1.175574 1.182751 1.193490 1.201920 1.203674 1.218194 1.259867 1.263128 1.280828 1.319765 1.370402 1.400395 1.419789 1.486140 1.670629 1.727999 1.749940 1.782933 1.794267 1.858106 22.257770 22.351776 22.508735 22.510954 22.519288 22.524544 22.536825 22.539916 22.571538 22.575635 22.591792 22.603764 22.659817 22.662473 22.689328 22.715409 22.720750 22.782425 22.791751 41.527272 41.548178 41.556387 41.559841 41.586455 41.598905 29.116459 29.115644 29.116486 29.117597 29.117159 29.116961 15.956041 15.956055 15.954678 15.955247 15.958346 15.957151 15.954778 15.958335 15.958472 15.958472 15.958501 15.952135 15.953849 15.954857 15.954542 15.954313 15.953944 15.952275 15.954456 2.466316 2.483528 2.539999 2.495062 2.610896 2.666028 1.565409 1.636720 1.638579 1.745027 1.744025 1.656189 1.669902 1.655816 1.627592 1.644551 1.669617 1.721002 1.688391 1.512822 1.715704 1.622348 1.592053 1.450287 1.550072 1.527120 1.538316 1.606108 1.719202 1.613104 1.374084 1.250920 1.163038 1.347786 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0.81856 0.90264 -0.16531 0.15232 -0.24007 1.17443 0.81374 0.76344 0.39299 0.90017 0.82150 0.80370 0.00106 0.01793 0.19185 1.17424 0.81405 0.74088 0.58288 0.90010 0.93624 0.82720 0.15862 0.20216 0.25058 1.17432 0.81391 0.75143 0.37507 0.75922 0.92530 0.88096 -0.01599 0.07336 0.24566 1.17446 0.81387 0.77353 0.34177 0.92783 0.79858 0.80041 -0.09793 -0.01331 0.20136 1.17439 0.81404 0.75099 0.55903 0.91945 0.78166 0.91117 0.09778 0.24927 0.17345 1.17438 0.81396 0.74978 0.57430 0.92237 0.77871 0.91074 0.08912 0.20841 0.15645 1.17434 0.81410 0.74875 0.54739 0.92688 0.79940 0.90155 0.08481 0.22496 0.12983 1.17431 0.81410 0.74504 0.53602 0.91444 0.81785 0.90519 0.03137 0.27312 0.14507 1.17448 0.81402 0.77681 0.32442 0.75954 0.82276 0.94220 -0.02765 0.15993 -0.06494 1.17439 0.81428 0.74914 0.69238 0.95889 0.87990 0.78238 0.19225 0.14644 0.12304 1.17439 0.81429 0.74763 0.69402 0.91502 0.97099 0.73606 0.18042 0.20382 0.09142 1.17438 0.81428 0.75257 0.68263 0.69693 0.96852 0.95755 0.06415 0.18482 0.19795 1.17435 0.81432 0.74836 0.68721 0.91688 0.92974 0.78850 0.20173 0.17090 0.10609 0.51483 0.25176 0.50564 0.23548 0.50461 0.24037 0.50619 0.21036 0.51569 0.24961 0.51344 0.23468 0.51145 0.23702 0.51554 0.24431 0.51441 0.25943 0.50791 0.23095 0.51261 0.26659 0.51426 0.25872 0.51297 0.27401 0.50760 0.22034 0.51373 0.25395 0.51109 0.24825 0.51380 0.25703 0.51173 0.26690 0.51294 0.24095 0.51161 0.26616 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O O O O O O C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.275502 -0.292327 -0.222915 -0.297727 -0.262764 -0.264643 -0.209502 -0.532569 0.144618 0.086438 0.254583 0.495410 0.119202 -0.586954 0.016755 0.279427 -0.431225 -0.378225 -0.352006 -0.356513 0.318416 -0.513088 -0.528066 -0.493795 -0.538083 0.233411 0.258877 0.255017 0.283446 0.234694 0.251877 0.251528 0.240148 0.226164 0.261142 0.220799 0.227018 0.213019 0.272054 0.232325 0.240662 0.229165 0.221378 0.246104 0.222228 0.00000 1.17134443e-01 -9.58302241e-01 -5.33262468e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2977 -2.4358 -1.3554 2.8033 -108.7024 -153.9754 -136.5440 -4.3862 11.2832 2.5171 24.3715 -20.9015 -3.4700 -4.3862 11.2832 2.5171 14.6134 -23.2010 39.9230 24.1192 -72.3282 -68.4736 -15.0866 11.1585 -2.5262 -25.5394 -11933.6434 -2378.7118 -621.9839 366.4434 862.8062 106.8506 -63.8432 54.3729 -77.6324 -2495.0579 -2237.8148 -478.5198 75.9533 -35.8702 51.3501 0 -1185.8005772 7.618E-9 1.537E-5 18.119616,-15.5397467,-2.5798693,-3.2610295,8.3888145,1.8714004 C01 [X(C19H20O6)] 0.1171344 -0.9583022 -0.5332625 @ -0.000009995 -0.000030097 0.000006160 -0.000010432 -0.000024543 0.000013576 0.000001440 -0.000005390 0.000001126 -0.000001909 -0.000000133 -0.000013081 -0.000000785 -0.000037101 -0.000007210 -0.000009394 -0.000001755 0.000003509 0.000001415 0.000033694 0.000000941 -0.000004835 -0.000002787 0.000013276 -0.000003498 -0.000060598 0.000011278 -0.000019949 0.000024579 0.000005798 0.000007627 0.000057553 -0.000004235 0.000001178 -0.000008058 -0.000008150 0.000027479 0.000054151 -0.000007765 0.000021560 -0.000014909 -0.000019857 0.000015575 -0.000003426 -0.000003998 -0.000046341 0.000040698 0.000026377 -0.000001214 0.000003508 0.000000394 -0.000000642 0.000000072 0.000003394 0.000002358 -0.000007693 -0.000005763 -0.000003669 0.000002001 0.000001957 0.000008552 -0.000002419 -0.000002332 -0.000013905 -0.000018519 0.000001498 0.000001810 0.000001007 0.000001172 0.000019881 0.000030660 -0.000069740 -0.000002722 -0.000001024 -0.000003161 0.000007581 -0.000011881 -0.000000157 -0.000003804 -0.000006382 0.000004742 0.000004304 -0.000001117 0.000001015 0.000004164 -0.000001319 -0.000007562 -0.000001917 -0.000008834 0.000003193 -0.000001746 0.000000874 -0.000000137 0.000000628 -0.000007030 0.000002849 0.000004005 0.000001811 -0.000002449 0.000008632 0.000004632 0.000004886 -0.000003000 0.000002796 0.000016761 0.000006738 0.000009402 0.000008932 -0.000005185 0.000002073 0.000000214 -0.000001486 -0.000005831 -0.000002230 -0.000002172 0.000000564 0.000002370 0.000000104 -0.000000377 0.000017765 -0.000009781 -0.000006470 0.000007822 0.000008856 -0.000003449 0.000004339 0.000001399 0.000000634 -0.000000779 0.000001214 -0.000000468 -0.000001654 0.000001881 0.000000901 -0.000005085 324.1996999999998 AuxInfo=1/0/N:25,24,23,22,17,18,19,20,8,14,12,21,10,7,11,16,9,15,13,3,6,5,4,2,1/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.1/rA:45OOO1OOOCCC3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s7;;s3s8s9;s1s9;s7;s2s9;s11;s4s13;s5s14s15;s12;s12;s17;s18;s6s19s20;s2;s4;s5;s6;s7;s8;s8;s14;s17;s18;s19;s20;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000242486 EM64L-G09RevD.01 17-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C19H20O6)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 324.1996999999998 0 1 AuxInfo=1/0/N:25,24,23,22,17,18,19,20,8,14,12,21,10,7,11,16,9,15,13,3,6,5,4,2,1/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.1/rA:45OOO1OOOCCC3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s7;;s3s8s9;s1s9;s7;s2s9;s11;s4s13;s5s14s15;s12;s12;s17;s18;s6s19s20;s2;s4;s5;s6;s7;s8;s8;s14;s17;s18;s19;s20;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6760.inp" -scrdir="/scratch/" chk=000242486-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000242486 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 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000249 0.000041 0.087338 0.025798 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.540098e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2126.6296121251 290 680 290 91 91 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 45 45 45 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 324.1996999999998 AuxInfo=1/0/N:25,24,23,22,17,18,19,20,8,14,12,21,10,7,11,16,9,15,13,3,6,5,4,2,1/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.1/rA:45OOO1OOOCCC3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s7;;s3s8s9;s1s9;s7;s2s9;s11;s4s13;s5s14s15;s12;s12;s17;s18;s6s19s20;s2;s4;s5;s6;s7;s8;s8;s14;s17;s18;s19;s20;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.957982 0.000000 4.192387 2.858230 0.000000 5.641706 2.754361 5.339670 0.000000 4.713603 4.915173 6.587258 2.974549 0.000000 6.418579 10.874490 8.856343 12.045768 10.838404 0.000000 1.498425 5.166204 3.700848 6.461450 6.008502 5.750708 0.000000 2.461531 4.532286 2.424711 6.327235 6.469348 6.496164 1.537153 0.000000 2.492486 2.480137 2.441555 3.782133 4.264129 8.533024 2.853295 2.553099 0.000000 2.926985 3.014441 1.269304 5.029425 5.733162 8.003430 2.562032 1.536066 1.481232 0.000000 1.401584 3.749027 3.703122 4.244093 3.657120 7.807637 2.440570 2.852141 1.437949 2.518684 0.000000 2.430584 6.663629 4.953142 7.890118 7.110313 4.239655 1.512759 2.557259 4.322799 3.921239 3.718149 0.000000 3.756251 1.403647 3.016407 2.457696 3.778808 9.952874 4.254943 3.913210 1.434578 2.574766 2.443953 5.736011 0.000000 2.369096 4.223109 4.901469 3.751037 2.350238 8.637975 3.682299 4.245290 2.482410 3.814198 1.401869 4.781454 2.824392 0.000000 4.227828 2.395450 4.423020 1.414507 2.521257 10.633085 5.082151 5.039059 2.494161 3.868889 2.829636 6.489978 1.418835 2.456617 0.000000 3.683670 3.714033 5.204169 2.467676 1.389861 10.033743 4.854430 5.170593 2.880549 4.353967 2.444894 6.087794 2.461940 1.413307 1.432025 0.000000 3.662275 7.546969 5.737606 8.907381 8.199853 3.683221 2.540999 3.489306 5.364737 4.842007 4.870335 1.418493 6.737448 5.918104 7.538580 7.189596 0.000000 2.867267 7.408746 5.695715 8.434254 7.369348 3.762131 2.549075 3.309194 4.986823 4.667322 4.215625 1.413938 6.385293 5.103907 7.023997 6.465863 2.436638 0.000000 4.809952 8.915674 6.987828 10.237806 9.348339 2.382497 3.839013 4.694521 6.689891 6.133699 6.112627 2.458402 8.084157 7.083650 8.852032 8.412555 1.406313 2.821567 0.000000 4.234354 8.805296 6.963463 9.829731 8.623373 2.498870 3.850192 4.570876 6.394731 6.004575 5.604523 2.460892 7.796686 6.414915 8.418638 7.800047 2.824589 1.412127 2.455829 0.000000 5.040898 9.478771 7.527224 10.654996 9.539581 1.402993 4.351766 5.139809 7.131104 6.630537 6.421865 2.839903 8.550326 7.299011 9.243401 8.683013 2.442344 2.444229 1.417495 1.418016 0.000000 5.766562 1.481271 3.032578 3.420685 5.713465 11.489567 5.968183 5.042712 3.336978 3.546235 4.624362 7.391451 2.449509 5.117930 3.301302 4.586915 8.362929 7.970169 9.673096 9.341578 10.114365 0.000000 6.390761 3.001913 5.763396 1.483306 3.932035 12.674144 7.010597 6.916697 4.452262 5.575389 5.036893 8.477892 3.126204 4.664778 2.438037 3.485439 9.322835 9.214580 10.697260 10.606228 11.283188 3.909650 0.000000 6.096966 5.313994 7.405988 2.796166 1.477092 12.288465 7.347882 7.649092 5.277786 6.729561 4.938177 8.514358 4.459256 3.733504 3.055192 2.512265 9.616839 8.766074 10.791390 10.035180 10.983007 5.928465 3.711025 0.000000 7.085218 11.665994 9.667618 12.702251 11.324182 1.464895 6.631577 7.308597 9.274295 8.801106 8.471468 5.145527 10.682549 9.201494 11.290477 10.604400 4.894018 4.302907 3.724947 2.891771 2.453171 12.178023 13.459972 12.748119 0.000000 2.110248 5.045717 3.861448 6.359078 6.047999 6.209973 1.110557 2.174342 2.986255 2.812420 2.713045 2.164318 4.231711 3.856421 5.043960 4.902576 2.657155 3.435809 4.054108 4.610454 4.853851 6.054759 6.681611 7.369866 7.242899 0.000000 3.432952 5.055851 2.581559 7.128458 7.474967 6.397909 2.187749 1.103744 3.421374 2.157200 3.872113 2.849968 4.677100 5.272270 5.905241 6.153983 3.373177 3.743431 4.509479 4.805682 5.119998 5.526204 7.573543 8.634500 7.324149 2.531311 0.000000 2.736110 5.049769 2.881613 6.719572 6.721026 6.335334 2.172383 1.108978 3.069395 2.156957 3.226013 2.773565 4.385624 4.519528 5.435258 5.479534 3.882840 3.032612 4.879204 4.239672 5.026533 5.303961 7.493270 7.876016 6.954575 3.089826 1.777519 0.000000 2.569489 5.314125 5.838676 4.631350 2.533013 8.332332 4.006960 4.832884 3.468109 4.679302 2.166138 4.820568 3.916383 1.092127 3.444628 2.168800 5.935461 4.965982 6.966294 6.153541 7.062048 6.190589 5.533293 3.991318 8.808656 4.231924 5.861556 5.021621 0.000000 3.999198 7.307958 5.596483 8.777067 8.294919 4.546638 2.747945 3.630419 5.335625 4.791706 5.008930 2.182507 6.619868 6.081364 7.467705 7.245159 1.097029 3.433630 2.164766 3.921542 3.432674 8.227490 9.021312 9.676959 5.853747 2.424722 3.350526 4.284056 6.206216 0.000000 2.581926 7.046040 5.520511 7.890322 6.750066 4.663070 2.752971 3.316129 4.629113 4.469979 3.794060 2.170721 5.957759 4.566664 6.501998 5.892603 3.428630 1.095163 3.916514 2.173097 3.436259 7.498359 8.810401 8.096452 4.962098 3.776550 3.992933 2.810750 4.419211 4.338492 0.000000 5.771687 9.677377 7.728721 11.067208 10.232538 2.560264 4.726752 5.547895 7.548000 6.947540 7.029251 3.457680 8.913290 7.998611 9.704103 9.300489 2.187690 3.915372 1.094016 3.437699 2.166634 10.480858 11.425970 11.676446 4.022048 4.762109 5.219399 5.820263 7.885625 2.514457 5.010269 0.000000 4.879935 9.463452 7.661638 10.356260 9.002233 2.790345 4.718101 5.336984 7.048670 6.715912 6.202953 3.444369 8.414178 6.895711 8.960933 8.268013 3.918424 2.170159 3.454196 1.094012 2.193277 9.901232 11.239502 10.380195 2.589290 5.562704 5.647188 4.828952 6.550243 5.015347 2.491221 4.348108 0.000000 6.723433 2.062344 3.592119 3.985740 6.566806 12.315661 6.798267 5.822417 4.254822 4.323353 5.595100 8.228516 3.328214 6.097127 4.123059 5.491768 9.101630 8.892009 10.425113 10.250204 10.948807 1.100455 4.140968 6.656534 13.060601 6.782133 6.155933 6.153764 7.181637 8.871866 8.482851 11.173585 10.850535 0.000000 5.469236 2.122685 2.328379 4.285442 6.202910 10.821703 5.524572 4.399137 3.205860 3.015332 4.518038 6.856224 2.790110 5.240547 3.873963 4.984193 7.839125 7.367547 9.091118 8.694272 9.474977 1.102492 4.887630 6.589514 11.475672 5.749182 4.819644 4.531653 6.278104 7.774936 6.904486 9.911800 9.228699 1.801958 0.000000 6.041596 2.131172 3.907535 3.012690 5.293050 11.961704 6.483667 5.658787 3.741926 4.220807 4.820765 7.884240 2.708853 5.054204 3.123320 4.340183 8.964391 8.323917 10.252440 9.700953 10.585565 1.105994 3.788621 5.313548 12.554319 6.656740 6.280702 5.790134 6.077314 8.916596 7.728344 11.118524 10.171096 1.810204 1.829246 0.000000 7.429560 3.784699 6.628356 2.068084 4.551144 13.749792 8.082159 7.929505 5.455788 6.543738 6.056558 9.551834 4.074612 5.605715 3.330996 4.327483 10.416611 10.252248 11.790315 11.648225 12.357184 4.408339 1.101046 3.975634 14.510414 7.776479 8.580180 8.459573 6.432976 10.117741 9.803861 12.524718 12.251279 4.472698 5.466438 4.131221 0.000000 6.297436 3.693506 6.243110 2.137708 3.692910 12.479743 6.950097 7.089413 4.678857 5.886019 5.024386 8.361763 3.546881 4.522261 2.738449 3.418844 9.125767 9.146120 10.481717 10.502173 11.111458 4.810241 1.107717 3.604732 13.301404 6.511491 7.753242 7.743367 5.261449 8.783895 8.809207 11.166625 11.165985 5.099321 5.707334 4.759774 1.810411 0.000000 6.315382 2.346619 5.077275 2.130268 4.696126 12.435505 6.709053 6.466557 4.165813 5.062802 5.007755 8.208795 2.874335 4.942756 2.721720 3.968152 8.975727 9.046154 10.373574 10.440043 11.041673 3.344138 1.102797 4.679791 13.290151 6.323995 6.997373 7.114171 5.907320 8.598769 8.720287 11.058917 11.134453 3.412387 4.309724 3.513083 1.810833 1.815007 0.000000 6.585784 5.231608 7.583237 2.574028 2.139143 12.838419 7.717093 8.010852 5.545945 6.989016 5.364750 8.959603 4.568287 4.257446 3.165360 2.948508 9.968589 9.360986 11.198211 10.657378 11.514246 5.962062 3.063932 1.102143 13.396179 7.590289 8.926164 8.364690 4.617494 9.909949 8.776946 12.025895 11.087248 6.547869 6.751887 5.425746 3.207552 2.822931 4.122428 0.000000 6.291315 5.029153 7.144356 2.559864 2.139160 12.546684 7.511324 7.604188 5.220255 6.592748 5.071282 8.717928 4.301581 4.020287 2.985984 2.764691 9.895978 8.909277 11.082176 10.205568 11.224426 5.380094 3.729507 1.101848 12.961295 7.635883 8.590971 7.732694 4.425429 9.994894 8.163465 12.008019 10.508460 6.108368 6.036399 4.617566 3.878821 3.944043 4.631985 1.797040 0.000000 6.690449 6.396945 8.383275 3.893503 2.042058 12.657534 8.029176 8.443669 6.181840 7.638110 5.663471 9.083085 5.482027 4.349795 4.097478 3.335499 10.191500 9.227196 11.293566 10.424012 11.401699 6.984489 4.745362 1.101338 13.036166 8.088059 9.461984 8.614667 4.349072 10.312042 8.527739 12.185356 10.693101 7.731143 7.606700 6.327620 4.928770 4.539621 5.744597 1.809085 1.814239 0.000000 7.083391 11.479793 9.360708 12.611558 11.366637 2.134288 6.621176 7.086119 9.136939 8.573202 8.426660 5.200107 10.543761 9.218139 11.210387 10.593339 5.130985 4.227101 4.100108 2.877181 2.778863 11.863083 13.436174 12.752485 1.107483 7.351778 7.091570 6.591235 8.899133 6.134172 4.757338 4.528103 2.382510 12.743763 11.093880 12.223278 14.466266 13.368026 13.241773 13.438765 12.871793 13.073403 0.000000 8.133544 12.696805 10.650366 13.764168 12.368728 2.048125 7.626989 8.304370 10.318413 9.812463 9.526097 6.124046 11.732102 10.255177 12.350851 11.662109 5.715104 5.368759 4.430279 3.963894 3.328650 13.221740 14.490886 13.801006 1.099797 8.176101 8.246744 7.980082 9.844562 6.594611 6.058304 4.486176 3.683271 14.085315 12.509476 13.622408 15.549325 14.308431 14.306144 14.437197 14.036315 14.074041 1.804434 0.000000 6.863115 11.628483 9.841578 12.429802 10.827828 2.133644 6.635546 7.449697 9.181346 8.879606 8.240139 5.197597 10.550775 8.818562 11.028174 10.223200 5.120442 4.230936 4.091317 2.880917 2.777780 12.176103 13.234430 12.244478 1.107472 7.265851 7.620566 7.084893 8.313260 6.117407 4.755289 4.513672 2.386599 13.108460 11.534018 12.471971 14.269615 13.034771 13.154410 12.929646 12.496063 12.450582 1.809898 1.804516 0.000000 C19H20O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 324.1996999999998 AuxInfo=1/0/N:25,24,23,22,17,18,19,20,8,14,12,21,10,7,11,16,9,15,13,3,6,5,4,2,1/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.1/rA:45OOO1OOOCCC3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s7;;s3s8s9;s1s9;s7;s2s9;s11;s4s13;s5s14s15;s12;s12;s17;s18;s6s19s20;s2;s4;s5;s6;s7;s8;s8;s14;s17;s18;s19;s20;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4887873 0.0892280 0.0793986 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= 18145 NPrTT= 93250 LenC2= 14316 LenP2D= 44339. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 2.02D-04 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 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= 270 270 271 271 272 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1185.46074564695 -1185.43160495144 0.029140695511 -1185.65506035469 -0.223455403249 -1185.76303555816 -0.107975203476 -1185.79419787230 -0.031162314134 -1185.79973751980 -0.005539647497 -1185.80039284019 -0.000655320392 -1185.80046900759 -0.000076167407 -1185.80048220988 -0.000013202286 -1185.80055478326 -0.000072573379 -1185.80055477209 0.000000011165 -1185.80055528128 -0.000000509182 -1185.80055547151 -0.000000190230 -1185.80055554304 -0.000000071531 -1185.80055554585 -0.000000002816 -1185.80055554601 -0.000000000155 -1185.80055554591 0.000000000093 -1185.80055554601 -0.000000000095 -1185.80055555 18 1.180217862266e+03 -7.024305343436e+03 2.531657313499e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=902825950. IVT= 274900 IEndB= 274900 NGot= 939524096 MDV= 49019087 LenX= 49019087 LenY= 48934546 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= 42195 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= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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= 939523352 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=902564531. 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= 42195 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 1.81D-14 1.00D-09 XBig12= 6.30D+02 1.58D+01. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 1.81D-14 1.00D-09 XBig12= 2.71D+02 2.32D+00. 135 vectors produced by pass 2 Test12= 1.81D-14 1.00D-09 XBig12= 1.14D+00 7.54D-02. 135 vectors produced by pass 3 Test12= 1.81D-14 1.00D-09 XBig12= 6.93D-04 1.69D-03. 96 vectors produced by pass 4 Test12= 1.81D-14 1.00D-09 XBig12= 8.13D-08 1.76D-05. 12 vectors produced by pass 5 Test12= 1.81D-14 1.00D-09 XBig12= 7.35D-12 2.07D-07. 3 vectors produced by pass 6 Test12= 1.81D-14 1.00D-09 XBig12= 3.57D-15 3.75D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 651 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 246.61 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 360.529 -8.441 226.373 -4.908 -9.725 152.913 558.792 -20.449 489.153 -0.775 -31.734 283.880 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4991S 2018-01-17T09:01:47.000+01:00 -18.80191 -18.79662 -18.79535 -18.78373 -18.77455 -18.74212 -9.98497 -9.98435 -9.97745 -9.97439 -9.97168 -9.96810 -9.96458 -9.95362 -9.94924 -9.94046 -9.93063 -9.92100 -9.91456 -9.91248 -9.91066 -9.91028 -9.90779 -9.90674 -9.90655 -0.98028 -0.97597 -0.97088 -0.96277 -0.94331 -0.93380 -0.78866 -0.77968 -0.73416 -0.71028 -0.68782 -0.68529 -0.68007 -0.64754 -0.64376 -0.62888 -0.61544 -0.58742 -0.56619 -0.55911 -0.53597 -0.52424 -0.49974 -0.48655 -0.48223 -0.47519 -0.46094 -0.43821 -0.43754 -0.43381 -0.42380 -0.42148 -0.41531 -0.41154 -0.40447 -0.40197 -0.39353 -0.38749 -0.38300 -0.38118 -0.37814 -0.37454 -0.37268 -0.36513 -0.36377 -0.35341 -0.34841 -0.33809 -0.33050 -0.32175 -0.31626 -0.30542 -0.30409 -0.29640 -0.28855 -0.28213 -0.28116 -0.27480 -0.24648 -0.23394 -0.23153 -0.21735 -0.20558 -0.19874 -0.19231 -0.18693 -0.08798 -0.04306 -0.03899 -0.03140 -0.00099 0.01919 0.04104 0.04666 0.05164 0.06435 0.08299 0.08860 0.08963 0.09554 0.09999 0.10523 0.11199 0.12076 0.12460 0.13443 0.13916 0.14391 0.14609 0.15157 0.15651 0.15840 0.16005 0.16578 0.16673 0.16884 0.17223 0.17727 0.18212 0.18618 0.18877 0.19199 0.19682 0.20171 0.20512 0.21027 0.21618 0.22048 0.22618 0.22885 0.23087 0.23708 0.24378 0.25411 0.26327 0.26840 0.27151 0.28340 0.28494 0.28792 0.29078 0.29443 0.29772 0.30288 0.30523 0.31653 0.32051 0.32332 0.32956 0.33127 0.33762 0.34315 0.34753 0.35450 0.35793 0.36492 0.37567 0.38031 0.38575 0.39042 0.39633 0.39998 0.40513 0.41172 0.41406 0.41928 0.42158 0.42489 0.42818 0.43553 0.43886 0.44494 0.45443 0.46421 0.47855 0.48958 0.49591 0.50597 0.51490 0.52474 0.52951 0.55540 0.55896 0.57321 0.57995 0.58658 0.59704 0.59969 0.61552 0.62614 0.63396 0.65211 0.65908 0.69000 0.69821 0.72419 0.73727 0.74422 0.76290 0.77678 0.78348 0.78664 0.79403 0.79895 0.82469 0.83308 0.85147 0.85581 0.86277 0.87419 0.88113 0.88962 0.89485 0.91030 0.91878 0.93136 0.93734 0.95824 0.97651 0.98146 0.98641 1.00242 1.01334 1.02799 1.03142 1.04204 1.04340 1.05591 1.05807 1.06870 1.07790 1.08688 1.09800 1.10328 1.11684 1.12548 1.13644 1.14850 1.15895 1.16513 1.17558 1.18275 1.19347 1.20193 1.20369 1.21820 1.25988 1.26314 1.28085 1.31979 1.37039 1.40038 1.41978 1.48614 1.67063 1.72800 1.74994 1.78291 1.79426 1.85810 22.25777 22.35178 22.50874 22.51095 22.51929 22.52454 22.53682 22.53992 22.57154 22.57564 22.59179 22.60377 22.65982 22.66248 22.68933 22.71541 22.72076 22.78243 22.79175 41.52728 41.54818 41.55639 41.55985 41.58646 41.59891 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O O O O O O C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.275519 -0.292321 -0.222923 -0.297759 -0.262816 -0.264639 -0.209494 -0.532597 0.144085 0.086525 0.254735 0.495630 0.119079 -0.586921 0.016972 0.279718 -0.431280 -0.378231 -0.352035 -0.356510 0.318320 -0.513015 -0.528183 -0.493816 -0.538063 0.233398 0.258871 0.255019 0.283443 0.234697 0.251840 0.251545 0.240164 0.226148 0.261110 0.220764 0.227043 0.213038 0.272092 0.232332 0.240668 0.229180 0.221379 0.246101 0.222224 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O O O O O O C C C C C C C C C C C C C C C C C C C -0.275519 -0.292321 -0.222923 -0.297759 -0.262816 -0.264639 0.023905 -0.018707 0.144085 0.086525 0.254735 0.495630 0.119079 -0.303478 0.016972 0.279718 -0.196582 -0.126391 -0.100490 -0.116347 0.318320 0.195007 0.183991 0.208363 0.151642 0.00000 -1.52431977e-01 1.00295312e+00 -4.32972143e-01 3.60528844e+02 -8.44072510e+00 2.26373308e+02 -4.90794943e+00 -9.72533326e+00 1.52913351e+02 -8.7737 -1.8313 -0.0667 0.0004 0.0005 0.0010 15.3232 19.1210 29.2290 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.2648 18.8647 29.1840 35.9817 50.1226 72.5382 85.7337 96.4279 98.3502 108.9564 127.7021 140.4714 154.9951 156.3368 171.9803 186.2914 199.9624 206.1094 233.8763 239.4023 249.8337 272.9032 282.0966 303.4957 311.3712 343.8454 368.2512 386.1758 403.9923 412.5990 446.9005 453.8456 482.9637 497.7807 514.1228 524.9578 561.2786 569.8116 599.8585 627.0494 631.3005 646.4963 671.0780 692.6692 736.1418 752.3695 783.6769 804.0539 818.7594 832.4105 843.5127 864.7527 865.9587 884.0501 924.4783 944.9550 951.2617 962.8658 974.2954 988.1423 1003.9590 1046.8007 1052.3236 1069.0298 1100.6422 1104.3112 1107.8311 1111.5875 1113.0281 1129.1979 1152.8987 1154.1722 1156.6468 1160.7917 1164.0179 1178.2969 1179.8761 1218.6299 1231.0617 1237.6754 1258.2402 1289.0630 1304.0881 1319.3279 1339.8178 1358.5009 1382.7132 1394.8737 1411.7095 1419.6787 1422.9955 1428.5596 1434.0828 1437.1855 1452.4155 1453.5406 1453.8971 1457.9986 1460.0833 1467.7240 1473.6323 1477.1735 1486.7460 1505.7447 1530.2447 1572.8738 1587.0373 1612.3191 1625.9729 2959.9364 2967.7998 2968.3531 2981.2739 2990.8490 3001.6993 3047.9655 3074.6819 3076.7766 3091.2252 3110.7706 3121.4595 3123.2478 3125.1725 3125.6099 3125.7093 3143.8669 3166.1205 3169.4431 3186.3720 3.6431 3.9438 3.8629 5.1688 4.4036 3.6478 3.1496 3.4236 3.3855 2.7814 1.3526 2.7534 4.1038 1.9677 1.5398 1.2274 5.2937 2.6178 3.1121 2.2478 2.2618 5.1481 4.7127 4.7656 6.8239 5.5318 6.2086 6.5600 7.0900 2.9771 6.2901 3.6884 4.4377 4.4544 3.7742 4.6460 3.5594 5.9427 5.7045 6.5529 3.7496 4.8549 5.1879 6.8419 3.7819 5.5717 5.6417 6.2907 1.3027 1.6459 3.8169 1.9099 4.0006 5.5948 6.6515 1.5898 3.9928 1.3620 3.6234 8.5619 2.6369 8.1802 4.3837 3.5163 1.2534 1.2467 1.2449 1.3282 1.2801 2.6384 1.3495 1.4368 1.3505 1.6023 1.7568 1.4578 1.2605 1.7625 2.9051 4.1752 1.7859 2.4226 1.4163 1.6930 2.3232 6.7291 3.2436 2.9779 1.5322 2.5289 1.1904 1.3981 1.6037 1.1737 1.1125 1.1019 1.0629 1.7194 1.0611 1.0500 1.0740 1.0555 1.0565 2.5774 8.7055 10.4569 7.1144 8.5272 6.4466 1.0330 1.0739 1.0423 1.0305 1.0658 1.0283 1.1039 1.0959 1.0992 1.1034 1.1047 1.1043 1.0898 1.1058 1.1035 1.0994 1.0878 1.0948 1.0955 1.0921 0.0005 0.0008 0.0019 0.0039 0.0065 0.0113 0.0136 0.0188 0.0193 0.0195 0.0130 0.0320 0.0581 0.0283 0.0268 0.0251 0.1247 0.0655 0.1003 0.0759 0.0832 0.2259 0.2210 0.2586 0.3898 0.3853 0.4961 0.5764 0.6818 0.2986 0.7402 0.4476 0.6099 0.6503 0.5878 0.7544 0.6607 1.1368 1.2094 1.5181 0.8804 1.1955 1.3765 1.9341 1.2075 1.8582 2.0414 2.3962 0.5145 0.6719 1.6001 0.8415 1.7676 2.5762 3.3494 0.8364 2.1288 0.7440 2.0265 4.9256 1.5659 5.2813 2.8602 2.3676 0.8946 0.8958 0.9002 0.9669 0.9344 1.9822 1.0568 1.1277 1.0645 1.2721 1.4025 1.1925 1.0339 1.5421 2.5940 3.7682 1.6658 2.3718 1.4191 1.7362 2.4571 7.3169 3.6537 3.4137 1.7992 3.0030 1.4202 1.6811 1.9432 1.4283 1.3828 1.3716 1.3237 2.1535 1.3328 1.3326 1.3742 1.3569 1.3759 3.4430 12.0107 15.2419 10.5575 13.0604 10.0416 5.3322 5.5731 5.4111 5.3963 5.6173 5.4589 6.0425 6.1040 6.1307 6.2120 6.2985 6.3396 6.2636 6.3633 6.3518 6.3285 6.3350 6.4660 6.4840 6.5328 0.9767 0.1861 4.5432 0.5678 6.7280 2.5120 1.7434 1.8556 5.1084 4.6274 0.4923 1.7814 7.5900 0.7960 1.2105 1.7191 2.2854 3.4175 7.8399 2.9114 6.3750 4.3225 3.1394 1.3918 5.5273 0.1517 2.8758 3.5433 4.1327 1.2983 6.3602 3.1055 2.1555 15.3069 20.7193 33.0062 6.1797 5.3256 5.8686 3.4319 6.4856 19.6805 13.2778 0.5785 1.5218 5.5234 6.1482 10.2772 9.9136 68.0943 2.8706 42.4854 15.7331 29.4893 26.5430 20.2292 71.6784 0.6055 73.4425 34.2503 9.1296 197.9301 56.4441 71.2164 15.0403 0.2278 4.3090 10.9835 3.9248 83.0986 24.3119 11.5648 0.1079 143.5897 34.8485 21.8022 115.3953 12.4750 287.7586 81.9315 30.1814 35.4935 42.5319 115.3025 66.0608 251.8641 131.0972 17.5885 5.9108 11.1823 5.6084 60.5937 75.0610 6.3865 15.1271 22.9474 14.1794 40.9481 13.0755 13.5229 54.3883 11.2068 12.5240 106.4138 50.1825 432.0203 19.5346 354.5330 46.0323 70.1156 10.1559 87.2382 70.3054 10.2395 84.4146 47.6466 6.8364 27.4594 18.1719 33.3995 20.1179 13.4429 24.6964 24.1743 24.2009 10.0814 13.0728 4.3088 0.0073 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 -0.02 0.01 -0.01 -0.03 0.00 0.01 -0.09 0.00 -0.01 0.02 0.00 0.00 0.05 -0.01 0.06 0.05 0.00 -0.01 -0.02 0.00 0.00 -0.03 0.00 0.00 -0.02 0.00 0.00 -0.05 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.03 -0.03 0.19 0.09 0.03 -0.18 -0.09 -0.04 0.21 0.11 0.03 -0.16 -0.08 0.00 0.03 0.03 -0.02 0.03 -0.04 0.01 -0.03 0.02 -0.01 0.00 0.09 0.02 -0.12 -0.03 -0.01 -0.01 -0.02 -0.01 -0.01 -0.03 0.01 0.00 -0.03 0.00 0.00 0.02 -0.06 0.33 0.16 0.06 -0.32 -0.17 -0.06 0.36 0.19 0.05 -0.30 -0.14 -0.01 0.01 -0.05 -0.02 0.04 -0.07 -0.03 0.04 -0.01 0.01 -0.03 0.03 0.02 -0.04 0.03 0.02 -0.03 0.00 0.01 -0.02 0.09 -0.03 0.02 0.08 -0.01 0.01 0.11 0.08 -0.28 0.05 0.01 -0.06 0.01 0.01 -0.15 -0.22 0.00 0.00 0.03 -0.03 0.02 -0.08 0.01 -0.03 0.19 -0.01 0.01 -0.13 0.03 0.02 -0.01 0.00 -0.01 -0.07 0.00 0.02 0.05 0.00 0.00 0.08 0.00 0.00 0.02 0.00 -0.01 0.10 0.00 0.00 0.02 0.00 0.02 0.02 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