Gaussian 09 GINC-KIMIK2019 CBGUSER 000211035 EM64L-G09RevD.01 20-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 232.1473999999999 0 1 AuxInfo=1/0/N:13,14,15,16,11,12,9,10,7,8,17,18,5,6,1,3,2,4/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,17)(16,18)/CRV:11.3,12.3,16.1,18.1/rA:44OOO1O1CCCCCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6;s7;s8;s9;s10s11;s5;s5;s6;s6;s1s3s5;s2s4s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6362.inp" -scrdir="/scratch/" chk=000211035.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 000211035 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 16 16 16 16 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 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 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 (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 1 1 2 2 3 4 5 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 43 18 44 17 18 7 13 14 17 8 15 16 18 9 19 20 10 21 22 11 23 24 12 25 26 12 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 1.38 0.993 1.38 0.993 1.2082 1.2082 1.5471 1.5345 1.5317 1.5367 1.5471 1.5317 1.5345 1.5367 1.5332 1.1078 1.1103 1.5332 1.1103 1.1078 1.5348 1.1078 1.1083 1.5348 1.1083 1.1078 1.5347 1.1074 1.1075 1.1074 1.1075 1.0956 1.0994 1.0962 1.0953 1.0991 1.0969 1.0991 1.0953 1.0969 1.0962 1.0956 1.0994 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 18 7 7 7 13 13 14 8 8 8 15 15 16 5 5 5 9 9 19 6 6 6 10 10 21 7 7 7 11 11 23 8 8 8 12 12 25 9 9 9 12 12 27 10 10 10 11 11 29 5 5 5 31 31 32 5 5 5 34 34 35 6 6 6 37 37 38 6 6 6 40 40 41 1 1 3 2 2 4 1 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 43 44 13 14 17 14 17 17 15 16 18 16 18 18 9 19 20 19 20 20 10 21 22 21 22 22 11 23 24 23 24 24 12 25 26 25 26 26 12 27 28 27 28 28 11 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 3 5 5 4 6 6 112.4527 112.4527 109.9559 112.204 107.645 110.28 108.6646 107.9741 112.2052 109.9549 107.6339 110.2789 107.9715 108.6793 113.9333 108.7465 108.8037 109.6232 109.7509 105.6471 113.9354 108.805 108.7458 109.7542 109.621 105.6429 111.0961 110.0546 110.4002 109.7963 109.7835 105.5649 111.0973 110.4028 110.0525 109.7839 109.7968 105.562 111.2716 109.9873 109.9393 109.8644 109.8627 105.7698 111.271 109.9872 109.9395 109.8653 109.862 105.7701 111.2796 111.4366 111.8361 107.7595 107.2755 107.0155 111.2064 111.7472 111.8055 107.7331 107.6124 106.4836 111.7478 111.2064 111.807 107.7319 106.484 107.611 111.8357 111.2822 111.4381 107.2762 107.0115 107.759 118.6818 111.0605 130.2482 118.6829 111.0648 130.2427 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 43 43 44 44 13 13 13 14 14 14 17 17 17 7 7 7 14 14 14 17 17 17 7 7 7 13 13 13 17 17 17 7 7 13 13 14 14 15 15 15 16 16 16 18 18 18 8 8 8 16 16 16 18 18 18 8 8 8 15 15 15 18 18 18 8 8 15 15 16 16 5 5 5 19 19 19 20 20 20 6 6 6 21 21 21 22 22 22 7 7 7 23 23 23 24 24 24 8 8 8 25 25 25 26 26 26 9 9 9 27 27 27 28 28 28 1 1 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 17 17 18 18 7 7 7 7 7 7 7 7 7 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 8 8 8 8 8 8 8 8 8 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 3 5 4 6 9 19 20 9 19 20 9 19 20 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 1 3 1 3 1 3 10 21 22 10 21 22 10 21 22 37 38 39 37 38 39 37 38 39 40 41 42 40 41 42 40 41 42 2 4 2 4 2 4 11 23 24 11 23 24 11 23 24 12 25 26 12 25 26 12 25 26 12 27 28 12 27 28 12 27 28 11 29 30 11 29 30 11 29 30 10 29 30 10 29 30 10 29 30 -0.0127 178.9839 0.0154 -178.9735 -179.7365 57.6724 -56.9377 57.1368 -65.4542 179.9357 -61.5219 175.887 61.2769 -60.8861 59.418 179.1542 63.3626 -176.3334 -56.5972 -178.4692 -58.1652 61.571 53.5832 -66.8489 173.9012 -69.3609 170.207 50.9571 172.0477 51.6156 -67.6343 -72.5277 106.319 46.5158 -134.6375 166.1332 -15.0201 -57.1127 -179.9181 65.4765 179.7619 56.9564 -57.6489 61.5366 -61.2689 -175.8742 66.854 -53.577 -173.8942 -170.2031 69.366 -50.9513 -51.596 -172.027 67.6558 -179.1429 60.895 -59.4112 56.6082 -63.3539 176.34 -61.5651 178.4728 58.1667 72.6879 -106.1501 -165.9794 15.1827 -46.3564 134.8057 175.1994 -62.9794 53.158 -62.6911 59.13 175.2675 52.9198 174.7409 -69.1216 -175.1476 -53.1031 63.0313 -52.8624 69.1821 -174.6836 62.7441 -175.2114 -59.0771 179.4824 57.5034 -58.5737 57.5108 -64.4682 179.4548 -58.1183 179.9026 63.8256 -179.4816 -57.5019 58.5756 58.1146 -179.9056 -63.8281 -57.5115 64.4682 -179.4543 179.9947 57.9444 -58.0175 -57.955 179.9946 64.0328 58.0063 -64.044 179.9941 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 248 264 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 44 44 44 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= 12880 NPrTT= 64002 LenC2= 10503 LenP2D= 32888. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 1.26D-03 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 248 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00140 0.00230 0.00256 0.00285 0.00303 0.00306 0.00307 0.00310 0.00320 0.00327 0.00344 0.00347 0.00432 0.01944 0.01952 0.03191 0.03424 0.03428 0.03435 0.03490 0.03523 0.04211 0.04336 0.04411 0.04537 0.04570 0.04726 0.04749 0.04774 0.04786 0.04807 0.04822 0.05246 0.05444 0.05456 0.05466 0.05467 0.05608 0.05629 0.05635 0.05656 0.05683 0.05693 0.08251 0.08253 0.08391 0.08400 0.08583 0.08785 0.12090 0.12147 0.12258 0.12264 0.12543 0.12597 0.14110 0.14724 0.14923 0.15206 0.15343 0.15938 0.15994 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16015 0.16027 0.16068 0.16143 0.16208 0.21547 0.21894 0.21906 0.22016 0.22035 0.22199 0.23131 0.25000 0.25000 0.25219 0.27900 0.27947 0.28266 0.28815 0.28855 0.28988 0.29020 0.29023 0.29130 0.29268 0.29303 0.29410 0.32070 0.32574 0.32625 0.32777 0.32780 0.32838 0.32838 0.32844 0.32871 0.32875 0.32877 0.32931 0.33408 0.33756 0.33772 0.33781 0.33868 0.34027 0.34076 0.34102 0.34121 0.34177 0.34196 0.34206 0.34868 0.48328 0.48938 0.49095 0.49679 0.86506 1.00797 RFO step: Lambda=-5.48049776D-08. 1 2 0.00059901 0.00000029 0.00000024 0.00000007 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 2.66186 1.88112 2.66186 1.88112 2.36422 2.36422 2.96121 2.94484 2.92285 2.89781 2.96122 2.92285 2.94484 2.89781 2.91913 2.09635 2.09188 2.91913 2.09188 2.09635 2.92130 2.09356 2.09692 2.92130 2.09692 2.09356 2.91974 2.09817 2.09749 2.09817 2.09749 2.08916 2.08429 2.08871 2.08882 2.08321 2.08610 2.08321 2.08882 2.08610 2.08871 2.08916 2.08429 1.89669 1.89669 1.89670 1.94920 1.90411 1.91893 1.89266 1.90138 1.94919 1.89669 1.90409 1.91893 1.90138 1.89268 2.02052 1.86870 1.88933 1.90880 1.90287 1.86772 2.02052 1.88933 1.86869 1.90287 1.90880 1.86772 1.95884 1.92431 1.91586 1.90196 1.90185 1.85813 1.95884 1.91587 1.92431 1.90185 1.90196 1.85813 1.97467 1.90817 1.90700 1.90712 1.90868 1.85432 1.97467 1.90817 1.90700 1.90712 1.90868 1.85432 1.90727 1.93926 1.94157 1.89642 1.88460 1.89339 1.91261 1.95196 1.93540 1.89768 1.89328 1.87138 1.95196 1.91261 1.93540 1.89769 1.87138 1.89328 1.94157 1.90727 1.93926 1.88460 1.89339 1.89642 2.10747 1.95156 2.22415 2.10747 1.95156 2.22415 0.00530 -3.13424 -0.00522 3.13419 -3.09155 1.05823 -0.94990 1.07180 -1.06160 -3.06973 -1.03104 3.11874 1.11061 -1.07346 1.01901 3.13048 1.06480 -3.12591 -1.01445 -3.14120 -1.04873 1.06274 0.99267 -1.11301 3.08227 -1.11424 3.06326 0.97536 3.09711 0.99143 -1.09647 -1.01273 2.13108 1.05031 -2.08907 3.13852 -0.00086 -1.07178 3.06975 1.06162 3.09157 0.94992 -1.05821 1.03106 -1.11060 -3.11873 1.11303 -0.99266 -3.08226 -3.06325 1.11425 -0.97535 -0.99139 -3.09708 1.09651 -3.13047 1.07346 -1.01901 1.01446 -1.06479 3.12592 -1.06274 3.14119 1.04872 1.01289 -2.13106 -3.13837 0.00086 -1.05015 2.08908 3.10500 -1.05438 0.98726 -1.06622 1.05759 3.09923 0.97051 3.09432 -1.14722 -3.10500 -0.98727 1.05437 -0.97051 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0.00020 0.00020 -0.00009 -0.00009 -0.00009 -0.00006 -0.00007 -0.00006 -0.00005 -0.00006 -0.00006 0.00009 0.00009 0.00009 0.00005 0.00006 0.00006 0.00006 0.00007 0.00006 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00003 0.00002 -0.00003 0.00002 0.00011 0.00011 -0.00008 -0.00001 0.00009 -0.00009 -0.00009 0.00009 -0.00001 -0.00009 0.00000 0.00003 -0.00002 0.00000 -0.00002 0.00003 -0.00004 0.00001 0.00001 -0.00004 0.00002 0.00001 0.00003 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00001 -0.00004 -0.00001 -0.00005 -0.00005 -0.00005 -0.00001 -0.00005 -0.00003 -0.00002 0.00001 -0.00008 -0.00008 -0.00001 -0.00001 0.00016 0.00003 -0.00020 0.00003 0.00000 -0.00001 0.00016 0.00002 0.00003 -0.00021 -0.00010 0.00021 0.00000 -0.00010 0.00001 -0.00001 -0.00011 0.00001 0.00021 0.00001 -0.00010 -0.00001 -0.00008 0.00000 0.00002 0.00007 -0.00001 -0.00001 -0.00008 0.00002 0.00000 -0.00001 0.00007 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 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0.00060 0.00055 0.00056 0.00054 0.00049 0.00050 -0.00042 -0.00044 -0.00042 -0.00042 -0.00044 -0.00042 -0.00045 -0.00047 -0.00045 0.00043 0.00044 0.00042 0.00046 0.00047 0.00045 0.00043 0.00044 0.00042 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 -0.00003 0.00003 -0.00003 0.00003 0.00014 0.00014 -0.00007 -0.00002 0.00010 -0.00009 -0.00007 0.00010 -0.00002 -0.00010 0.00002 0.00004 -0.00002 0.00002 -0.00002 0.00004 -0.00004 0.00001 0.00001 -0.00004 0.00001 0.00001 0.00004 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 -0.00004 0.00000 -0.00006 -0.00005 -0.00006 0.00000 -0.00005 -0.00004 -0.00002 0.00000 -0.00013 -0.00012 0.00000 0.00001 0.00005 0.00004 -0.00012 0.00003 0.00001 0.00000 0.00006 0.00004 0.00003 -0.00013 -0.00006 0.00021 -0.00001 -0.00011 0.00000 -0.00002 -0.00006 -0.00001 0.00021 -0.00001 -0.00011 -0.00003 -0.00009 -0.00002 0.00005 0.00008 0.00000 -0.00001 -0.00009 0.00005 -0.00002 0.00000 0.00008 -0.00001 0.00001 -0.00001 0.00001 0.00002 -0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00002 -0.00001 -0.00002 -0.00006 -0.00005 -0.00005 0.00006 0.00004 0.00006 -0.00005 -0.00007 -0.00007 0.00011 0.00001 0.00008 -0.00007 -0.00005 -0.00007 0.00011 0.00008 0.00001 -0.00005 -0.00006 -0.00005 0.00004 0.00007 0.00006 -0.00007 0.00003 0.00004 -0.00007 0.00002 0.00004 0.00023 0.00038 -0.00030 -0.00033 -0.00011 -0.00009 -0.00016 -0.00016 -0.00014 -0.00021 -0.00023 -0.00021 -0.00028 -0.00043 -0.00043 -0.00041 -0.00040 -0.00040 -0.00038 -0.00042 -0.00042 -0.00040 -0.00053 -0.00059 -0.00059 -0.00056 -0.00061 -0.00062 -0.00045 -0.00050 -0.00051 -0.00019 -0.00003 -0.00023 -0.00007 -0.00024 -0.00008 0.00013 0.00019 0.00011 0.00008 0.00013 0.00006 0.00021 0.00026 0.00019 0.00059 0.00053 0.00059 0.00061 0.00056 0.00062 0.00049 0.00044 0.00050 0.00040 0.00043 0.00042 0.00037 0.00039 0.00039 0.00039 0.00042 0.00041 0.00010 0.00007 0.00016 0.00013 0.00015 0.00012 -0.00087 -0.00085 -0.00085 -0.00072 -0.00070 -0.00070 -0.00082 -0.00079 -0.00079 0.00087 0.00084 0.00085 0.00081 0.00078 0.00079 0.00072 0.00069 0.00069 -0.00051 -0.00054 -0.00051 -0.00049 -0.00051 -0.00048 -0.00051 -0.00053 -0.00051 0.00052 0.00054 0.00051 0.00051 0.00053 0.00051 0.00049 0.00051 0.00048 -0.00002 -0.00002 0.00000 -0.00001 -0.00001 0.00000 -0.00003 -0.00003 -0.00001 2.66183 1.88115 2.66183 1.88115 2.36435 2.36435 2.96114 2.94482 2.92295 2.89772 2.96115 2.92295 2.94482 2.89772 2.91914 2.09638 2.09186 2.91914 2.09186 2.09638 2.92126 2.09357 2.09693 2.92126 2.09693 2.09357 2.91978 2.09817 2.09748 2.09817 2.09748 2.08914 2.08429 2.08867 2.08882 2.08315 2.08605 2.08314 2.08882 2.08605 2.08867 2.08914 2.08429 1.89656 1.89656 1.89669 1.94920 1.90416 1.91897 1.89254 1.90141 1.94920 1.89669 1.90415 1.91897 1.90141 1.89255 2.02046 1.86891 1.88932 1.90869 1.90287 1.86770 2.02046 1.88932 1.86891 1.90287 1.90869 1.86770 1.95874 1.92429 1.91592 1.90204 1.90185 1.85811 1.95874 1.91592 1.92429 1.90185 1.90204 1.85811 1.97468 1.90817 1.90701 1.90714 1.90867 1.85430 1.97468 1.90817 1.90701 1.90714 1.90867 1.85430 1.90721 1.93921 1.94151 1.89648 1.88464 1.89346 1.91256 1.95188 1.93533 1.89779 1.89329 1.87146 1.95188 1.91256 1.93533 1.89779 1.87146 1.89329 1.94151 1.90721 1.93921 1.88464 1.89346 1.89648 2.10740 1.95159 2.22420 2.10740 1.95158 2.22420 0.00554 -3.13386 -0.00552 3.13386 -3.09166 1.05814 -0.95006 1.07165 -1.06174 -3.06994 -1.03127 3.11853 1.11033 -1.07389 1.01859 3.13007 1.06440 -3.12631 -1.01483 3.14157 -1.04914 1.06234 0.99214 -1.11360 3.08168 -1.11480 3.06265 0.97474 3.09666 0.99092 -1.09699 -1.01292 2.13105 1.05008 -2.08914 3.13828 -0.00094 -1.07165 3.06994 1.06174 3.09165 0.95005 -1.05815 1.03126 -1.11034 -3.11854 1.11361 -0.99213 -3.08166 -3.06263 1.11481 -0.97473 -0.99090 -3.09664 1.09701 -3.13007 1.07389 -1.01859 1.01483 -1.06440 3.12631 -1.06234 -3.14157 1.04914 1.01299 -2.13100 -3.13821 0.00099 -1.05000 2.08920 3.10412 -1.05523 0.98642 -1.06695 1.05689 3.09854 0.96970 3.09353 -1.14801 -3.10413 -0.98643 1.05522 -0.96970 1.14800 -3.09354 1.06694 -3.09854 -1.05690 3.13357 1.00386 -1.01876 0.99707 -1.13265 3.12792 -1.02386 3.12961 1.10699 -3.13357 -1.00386 1.01877 1.02386 -3.12961 -1.10699 -0.99707 1.13265 -3.12792 3.14159 1.01130 -1.01168 -1.01131 3.14159 1.11861 1.01167 -1.11862 3.14159 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000092 0.000011 0.002955 0.000599 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.078061e-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 1 1 2 2 3 4 5 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 43 18 44 17 18 7 13 14 17 8 15 16 18 9 19 20 10 21 22 11 23 24 12 25 26 12 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 1.4086 0.9954 1.4086 0.9954 1.2511 1.2511 1.567 1.5583 1.5467 1.5335 1.567 1.5467 1.5583 1.5335 1.5447 1.1093 1.107 1.5447 1.107 1.1093 1.5459 1.1079 1.1096 1.5459 1.1096 1.1079 1.5451 1.1103 1.1099 1.1103 1.1099 1.1055 1.103 1.1053 1.1054 1.1024 1.1039 1.1024 1.1054 1.1039 1.1053 1.1055 1.103 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17 18 7 7 7 13 13 14 8 8 8 15 15 16 5 5 5 9 9 19 6 6 6 10 10 21 7 7 7 11 11 23 8 8 8 12 12 25 9 9 9 12 12 27 10 10 10 11 11 29 5 5 5 31 31 32 5 5 5 34 34 35 6 6 6 37 37 38 6 6 6 40 40 41 1 1 3 2 2 4 1 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 43 44 13 14 17 14 17 17 15 16 18 16 18 18 9 19 20 19 20 20 10 21 22 21 22 22 11 23 24 23 24 24 12 25 26 25 26 26 12 27 28 27 28 28 11 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 3 5 5 4 6 6 108.6723 108.6723 108.6727 111.6808 109.0973 109.9464 108.4416 108.9413 111.6805 108.6726 109.0965 109.9466 108.9412 108.4427 115.7672 107.0686 108.2506 109.3661 109.0264 107.0125 115.7673 108.2505 107.0683 109.0266 109.3662 107.0126 112.2331 110.2548 109.7709 108.9745 108.9679 106.463 112.233 109.771 110.2548 108.9679 108.9745 106.4629 113.1404 109.3303 109.2631 109.2699 109.3594 106.245 113.1405 109.3304 109.263 109.2698 109.3593 106.245 109.2784 111.1114 111.2435 108.6568 107.9796 108.4834 109.5845 111.839 110.8901 108.7293 108.477 107.2221 111.839 109.5846 110.8901 108.7294 107.222 108.4768 111.2436 109.2785 111.1115 107.9795 108.4832 108.6568 120.7492 111.8161 127.4347 120.7491 111.8162 127.4346 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 43 43 44 44 13 13 13 14 14 14 17 17 17 7 7 7 14 14 14 17 17 17 7 7 7 13 13 13 17 17 17 7 7 13 13 14 14 15 15 15 16 16 16 18 18 18 8 8 8 16 16 16 18 18 18 8 8 8 15 15 15 18 18 18 8 8 15 15 16 16 5 5 5 19 19 19 20 20 20 6 6 6 21 21 21 22 22 22 7 7 7 23 23 23 24 24 24 8 8 8 25 25 25 26 26 26 9 9 9 27 27 27 28 28 1 1 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 17 17 18 18 7 7 7 7 7 7 7 7 7 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 8 8 8 8 8 8 8 8 8 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 3 5 4 6 9 19 20 9 19 20 9 19 20 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 1 3 1 3 1 3 10 21 22 10 21 22 10 21 22 37 38 39 37 38 39 37 38 39 40 41 42 40 41 42 40 41 42 2 4 2 4 2 4 11 23 24 11 23 24 11 23 24 12 25 26 12 25 26 12 25 26 12 27 28 12 27 28 12 27 28 11 29 30 11 29 30 11 29 30 10 29 30 10 29 30 10 29 0.3039 -179.5788 -0.2993 179.5757 -177.1327 60.6323 -54.425 61.4099 -60.8252 -175.8824 -59.0744 178.6906 63.6333 -61.5045 58.3851 179.3631 61.0087 -179.1017 -58.1237 180.0227 -60.0877 60.8903 56.876 -63.7709 176.6012 -63.8413 175.5118 55.8839 177.4514 56.8046 -62.8234 -58.0252 122.1018 60.1783 -119.6948 179.8238 -0.0492 -61.4084 175.8837 60.8266 177.1342 54.4263 -60.6308 59.0751 -63.6328 -178.6899 63.7718 -56.8753 -176.6003 -175.5112 63.8418 -55.8833 -56.8025 -177.4496 62.8254 -179.3627 61.5049 -58.3849 58.1244 -61.008 179.1022 -60.8904 -180.0228 60.0875 58.0342 -122.101 -179.8156 0.0491 -60.1692 119.6955 177.9032 -60.4113 56.5661 -61.09 60.5955 177.573 55.6062 177.2917 -65.7309 -177.9035 -56.5663 60.411 -55.6064 65.7307 -177.2919 61.09 -177.5729 -60.5955 179.5699 57.5475 -58.3416 57.1556 -64.8668 179.2441 -58.6336 179.3441 63.455 -179.5699 -57.5475 58.3416 58.6335 -179.3441 -63.4551 -57.1556 64.8668 -179.2442 180.0006 57.9443 -57.9647 -57.9432 180.0006 64.0915 57.9659 -64.0904 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 232.1473999999999 AuxInfo=1/0/N:13,14,15,16,11,12,9,10,7,8,17,18,5,6,1,3,2,4/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,17)(16,18)/CRV:11.3,12.3,16.1,18.1/rA:44OOO1O1CCCCCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6;s7;s8;s9;s10s11;s5;s5;s6;s6;s1s3s5;s2s4s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.557934 0.000000 2.228198 10.182479 0.000000 10.177971 2.228197 10.282690 0.000000 2.406265 9.507585 2.494072 9.329619 0.000000 9.505412 2.406326 9.333214 2.494035 8.992083 0.000000 2.991622 8.197236 3.398718 7.854103 1.547078 7.643813 0.000000 8.194610 2.993195 7.857392 3.397386 7.643825 1.547099 6.386340 0.000000 3.716750 7.037474 3.461337 6.961903 2.582376 6.430991 1.533203 5.063562 0.000000 7.035052 3.719263 6.965173 3.459236 6.430980 2.582421 5.063538 1.533201 3.898097 0.000000 4.770888 5.844300 4.855765 5.519346 3.930247 5.114642 2.529846 3.894886 1.534762 2.533708 0.000000 5.841712 4.773091 5.522369 4.852914 5.114634 3.930254 3.894883 2.529861 2.533719 1.534760 1.534677 0.000000 2.750323 10.650654 3.568607 10.263019 1.534487 10.164161 2.523600 8.902817 3.916344 7.582587 5.049936 6.396228 0.000000 3.701481 9.526715 2.856881 9.662742 1.531691 9.316060 2.555491 7.910195 3.060889 6.851074 4.507299 5.437863 2.515955 0.000000 9.525315 3.701155 9.667465 2.857085 9.316431 1.531688 7.910270 2.555524 6.851294 3.060739 5.437917 4.507510 10.373889 9.870129 0.000000 10.648096 2.749351 10.266398 3.569582 10.164141 1.534470 8.902795 2.523588 7.582585 3.916350 6.396214 5.049923 11.422417 10.373697 2.515923 0.000000 1.380049 10.011379 1.208223 9.887158 1.536689 9.189525 2.489200 7.782908 3.015581 6.699306 4.369257 5.335214 2.495062 2.481965 9.430684 10.265882 0.000000 10.008953 1.380030 9.889595 1.208227 9.188755 1.536704 7.782421 2.489054 6.698727 3.015575 5.334832 4.368728 10.265348 9.429072 2.481935 2.495290 9.630467 0.000000 3.945703 8.031566 4.375596 7.616993 2.173053 7.747691 1.107764 6.594525 2.172240 5.215466 2.794302 4.206122 2.729828 2.834685 8.061731 9.061195 3.452660 7.666098 0.000000 2.669726 8.495580 3.748448 7.896172 2.175670 7.696987 1.110296 6.535012 2.175774 5.139068 2.719117 4.163023 2.725698 3.502270 7.745513 9.019613 2.718504 7.907653 1.767303 0.000000 8.492328 2.671655 7.898305 3.746974 7.696520 2.175704 6.534764 1.110296 5.138743 2.175815 4.162808 2.718751 9.019322 7.744944 3.502305 2.725859 7.907300 2.718266 6.689095 6.862194 0.000000 8.029103 3.946823 7.621076 4.374593 7.748229 2.173064 6.594834 1.107768 5.215889 2.172214 4.206387 2.794730 9.061577 8.062531 2.834900 2.729615 7.667101 3.452550 6.974852 6.689373 1.767256 0.000000 4.444112 6.867333 3.706739 7.090503 2.863643 6.587715 2.177770 5.178991 1.107763 4.188340 2.175831 2.759513 4.259749 2.746094 7.234634 7.632914 3.464147 6.747995 2.505798 3.094618 5.013825 5.405643 0.000000 3.300249 7.486626 2.783860 7.503558 2.793753 6.620036 2.182601 5.179609 1.108324 4.191477 2.176085 2.764380 4.216454 3.328060 6.988596 7.658800 2.619065 7.121119 3.095088 2.581317 5.298797 5.093763 1.764769 0.000000 7.484400 3.303253 7.506461 2.780734 6.619911 2.793448 5.179600 2.182645 4.191520 1.108339 2.764350 2.176100 7.658772 6.988048 3.327030 4.216406 7.121587 2.618781 5.093330 5.299281 2.581825 3.095079 4.388312 4.732753 0.000000 6.865082 4.446721 7.094201 3.705937 6.587813 2.864075 5.178922 2.177742 4.188290 1.107763 2.759513 2.175835 7.632924 7.234552 2.746421 4.259851 6.748882 3.464942 5.405059 5.014096 3.094596 2.505391 4.726847 4.388167 1.764747 0.000000 5.412937 5.588016 5.606871 5.119561 4.235521 5.222326 2.757995 4.191842 2.178004 2.763930 1.107396 2.176356 5.166476 4.716942 5.589230 6.582410 4.994932 5.119364 2.563087 3.012594 4.388234 4.747638 2.543899 3.094874 2.531114 3.079896 0.000000 4.523145 6.330086 5.042788 5.676930 4.191036 5.258449 2.765818 4.186649 2.177435 2.764336 1.107456 2.176379 5.135442 5.078605 5.263512 6.606733 4.451160 5.599171 3.147208 2.488733 4.704902 4.382100 3.094101 2.539011 3.088317 2.526518 1.766178 0.000000 5.585221 5.414792 5.123012 5.604648 5.222451 4.235769 4.191801 2.758000 2.763870 2.177997 2.176365 1.107393 6.582437 5.589595 4.717768 5.166531 5.119858 4.994619 4.747383 4.388205 3.011900 2.563579 3.079769 2.531079 3.094885 2.543900 3.093622 2.539991 0.000000 6.327453 4.524974 5.679264 5.039180 5.258307 4.190775 4.186704 2.765856 2.764426 2.177435 2.176370 1.107457 6.606739 5.263284 5.078523 5.135350 5.599163 4.450014 4.382062 4.705162 2.488403 3.147900 2.526606 3.088500 2.539043 3.094106 2.539893 3.093686 1.766181 0.000000 3.780571 10.539417 4.508533 10.104693 2.185214 10.259552 2.786458 9.068359 4.225595 7.703799 5.209577 6.606394 1.095570 2.803126 10.509776 11.560339 3.465310 10.196233 2.534027 3.088110 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-5.4024 -5.9469 -13.1141 -10.2559 1.2160 -1.2866 -2.8432 0.4298 -0.5165 -0.9474 0.2149 -0.6935 -0.9144 -0.0399 -11345.2464 -853.0506 -700.6292 131.8359 -238.0509 256.8689 -62.6245 36.8203 -6.9494 -1923.4349 -2189.6265 -271.9932 -259.3160 -129.2568 29.9142 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 232.1473999999999 AuxInfo=1/0/N:13,14,15,16,11,12,9,10,7,8,17,18,5,6,1,3,2,4/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,17)(16,18)/CRV:11.3,12.3,16.1,18.1/rA:44OOO1O1CCCCCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6;s7;s8;s9;s10s11;s5;s5;s6;s6;s1s3s5;s2s4s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.237031 0.000000 2.313311 10.393238 0.000000 10.393074 2.313310 11.042708 0.000000 2.437433 9.403699 2.499810 9.833208 0.000000 9.403522 2.437435 9.833234 2.499809 9.161940 0.000000 2.907722 8.059444 3.552488 8.328277 1.567006 7.779774 0.000000 8.059252 2.907799 8.328294 3.552473 7.779766 1.567009 6.482246 0.000000 3.537647 6.909019 3.732000 7.408993 2.635577 6.547880 1.544735 5.145285 0.000000 6.908845 3.537798 7.409018 3.731983 6.547878 2.635582 5.145288 1.544735 3.962429 0.000000 4.623688 5.675724 5.196976 5.929230 3.997005 5.214226 2.565751 3.952251 1.545886 2.579588 0.000000 5.675535 4.623850 5.929246 5.196955 5.214220 3.997008 3.952251 2.565750 2.579586 1.545886 1.545062 0.000000 2.911133 10.521062 3.520533 10.739789 1.558342 10.310622 2.539206 9.018252 3.963682 7.675048 5.098215 6.478310 0.000000 3.771605 9.441326 2.835148 10.192933 1.546705 9.515354 2.576548 8.082995 3.159610 6.987917 4.586708 5.578480 2.542681 0.000000 9.441150 3.771606 10.192966 2.835146 9.515344 1.546705 8.082987 2.576547 6.987908 3.159596 5.578466 4.586696 10.548220 10.095899 0.000000 10.520857 2.911065 10.739798 3.520553 10.310613 1.558340 9.018253 2.539205 7.675044 3.963682 6.478311 5.098214 11.555664 10.548229 2.542682 0.000000 1.408595 9.960891 1.251091 10.402345 1.533456 9.403329 2.525738 7.964536 3.077651 6.868912 4.478863 5.471455 2.508344 2.506702 9.668689 10.453621 0.000000 9.960721 1.408596 10.402352 1.251090 9.403317 1.533456 7.964534 2.525728 6.868902 3.077647 5.471455 4.478856 10.453626 9.668676 2.506701 2.508359 9.879614 0.000000 3.907196 7.869852 4.467193 8.112688 2.169472 7.878133 1.109339 6.676832 2.180214 5.281862 2.816481 4.249944 2.736420 2.788509 8.245521 9.169501 3.468395 7.846948 0.000000 2.581329 8.366138 3.939642 8.348990 2.183436 7.839574 1.106977 6.636265 2.174059 5.232548 2.766546 4.218466 2.701764 3.515805 7.928324 9.150016 2.772360 8.085367 1.781746 0.000000 8.365940 2.581397 8.348993 3.939618 7.839562 2.183438 6.636263 1.106977 5.232543 2.174061 4.218469 2.766548 9.150015 7.928327 3.515805 2.701772 8.085360 2.772342 6.773625 6.965004 0.000000 7.869655 3.907243 8.112715 4.467182 7.878130 2.169470 6.676835 1.109339 5.281863 2.180215 4.249945 2.816481 9.169499 8.245540 2.788514 2.736401 7.846955 3.468385 7.042866 6.773627 1.781746 0.000000 4.266151 6.749391 3.873132 7.571308 2.903901 6.700248 2.190550 5.250394 1.107866 4.240103 2.175051 2.796105 4.325772 2.840519 7.365488 7.707775 3.473056 6.935166 2.525805 3.096547 5.101217 5.456806 0.000000 3.057642 7.380993 3.167848 7.897127 2.867879 6.721242 2.185668 5.259452 1.109643 4.248336 2.176282 2.808312 4.270914 3.499492 7.081415 7.743068 2.711411 7.271920 3.099063 2.547558 5.403219 5.160043 1.776359 0.000000 7.380832 3.057829 7.897142 3.167826 6.721234 2.867887 5.259451 2.185668 4.248330 1.109643 2.808314 2.176282 7.743074 7.081412 3.499475 4.270926 7.271925 2.711411 5.160037 5.403224 2.547561 3.099064 4.430478 4.781049 0.000000 6.749235 4.266286 7.571353 3.873121 6.700256 2.903903 5.250406 2.190549 4.240111 1.107866 2.796108 2.175051 7.707785 7.365506 2.840500 4.325764 6.935194 3.473056 5.456808 5.101231 3.096548 2.525805 4.765596 4.430496 1.776358 0.000000 5.301756 5.392737 5.876165 5.588629 4.277648 5.335142 2.788193 4.245841 2.181479 2.807668 1.110305 2.179972 5.199921 4.734539 5.773998 6.672259 5.077504 5.273879 2.581378 3.072895 4.427687 4.788413 2.536200 3.093409 2.579044 3.116817 0.000000 4.393790 6.155326 5.435462 6.018402 4.259288 5.350107 2.793300 4.242852 2.180337 2.809112 1.109942 2.180862 5.165363 5.158963 5.398448 6.699272 4.592689 5.701340 3.155957 2.533514 4.757259 4.431192 3.090964 2.526197 3.137215 2.568258 1.776020 0.000000 5.392533 5.301891 5.588657 5.876148 5.335142 4.277650 4.245845 2.788192 2.807674 2.181479 2.179971 1.110305 6.672255 5.774025 4.734531 5.199910 5.273884 5.077497 4.788417 4.427684 3.072898 2.581378 3.116828 2.579050 3.093409 2.536201 3.095625 2.536079 0.000000 6.155129 4.393950 6.018393 5.435437 5.350089 4.259292 4.242844 2.793298 2.809099 2.180337 2.180861 1.109942 6.699266 5.398451 5.158953 5.165367 5.701320 4.592678 4.431188 4.757249 2.533516 3.155956 2.568242 3.137198 2.526197 3.090965 2.536087 3.096617 1.776020 0.000000 3.919194 10.354321 4.454444 10.549865 2.188202 10.361162 2.774062 9.137044 4.244240 7.746490 5.214323 6.646480 1.105534 2.781991 10.648717 11.649712 3.470129 10.340833 2.506818 3.041685 9.229032 9.417437 4.498947 4.795333 7.655404 7.828553 5.077852 5.354831 7.012714 6.803787 0.000000 2.592087 10.717226 3.906687 10.718465 2.209773 10.308472 2.774784 9.082254 4.225033 7.692629 5.172814 6.603981 1.102958 3.511513 10.383149 11.607202 2.763883 10.504354 3.088438 2.472895 9.344378 9.189100 4.825393 4.435499 7.805932 7.566250 5.337002 5.000825 6.744245 6.997369 1.794120 0.000000 3.294214 11.483529 3.498648 11.792039 2.213209 11.286923 3.518205 9.947575 4.822871 8.655208 6.077471 7.387842 1.105296 2.788506 11.554652 12.484680 2.773460 11.464446 3.755902 3.730285 10.033087 10.050696 5.068533 5.003947 8.758537 8.717099 6.224600 6.181545 7.507869 7.543553 1.788368 1.791976 0.000000 4.601050 9.198210 3.930279 9.944842 2.181802 9.517723 2.788943 8.161389 3.462477 7.017010 4.672730 5.721538 2.807498 1.105358 10.154720 10.595351 3.469633 9.494291 2.543942 3.776244 7.960674 8.467947 3.039760 4.085957 6.936199 7.449303 4.557399 5.316514 6.115426 5.468634 2.591589 3.817608 3.167690 0.000000 4.071053 8.879166 2.751006 9.819152 2.208193 8.950306 2.877524 7.466131 2.879485 6.524763 4.327173 5.048045 3.517637 1.102386 9.631294 9.869470 2.747810 9.179662 3.221091 3.886416 7.222526 7.578861 2.290192 3.092286 6.699288 7.008859 4.594865 5.040455 5.166461 4.733059 3.815552 4.380280 3.792566 1.794326 0.000000 4.089048 10.497514 2.823912 11.292192 2.197406 10.566923 3.539629 9.110357 4.185986 8.052690 5.653901 6.613994 2.761400 1.103918 11.147319 11.561107 2.783031 10.750615 3.779644 4.356105 8.932960 9.221345 3.872448 4.370745 8.175793 8.418882 5.834319 6.178302 6.728309 6.414119 3.096049 3.782239 2.548846 1.792732 1.776092 0.000000 8.879026 4.071081 9.819206 2.750976 8.950308 2.208193 7.466133 2.877529 6.524765 2.879477 5.048039 4.327171 9.869472 9.631299 1.102386 3.517637 9.179696 2.747793 7.578846 7.222536 3.886414 3.221113 7.008847 6.699309 3.092260 2.290188 5.166429 4.733071 4.594874 5.040448 9.931072 9.643847 10.906526 9.652485 9.275078 10.694713 0.000000 9.198001 4.601054 9.944859 3.930276 9.517690 2.181803 8.161356 2.788937 7.016980 3.462444 5.721499 4.672699 10.595312 10.154706 1.105358 2.807506 9.494281 3.469632 8.467905 7.960639 3.776246 2.543943 7.449272 6.936182 4.085925 3.039713 6.115374 5.468596 4.557371 5.316491 10.808830 10.391286 11.561314 10.332128 9.652474 11.166027 1.794326 0.000000 10.497347 4.089018 11.292227 2.823938 10.566920 2.197406 9.110358 3.539630 8.052688 4.185981 6.613989 5.653895 11.561108 11.147325 1.103919 2.761397 10.750633 2.783047 9.221336 8.932966 4.356107 3.779642 8.418870 8.175800 4.370742 3.872438 6.728294 6.414125 5.834313 6.178299 11.623404 11.374953 12.583462 11.166047 10.694711 12.208017 1.776093 1.792731 0.000000 11.483335 3.294102 11.792053 3.498680 11.286918 2.213208 9.947579 3.518205 8.655207 4.822874 7.387847 6.077472 12.484685 11.554661 2.788514 1.105296 11.464448 2.773481 10.050700 10.033094 3.730289 3.755889 8.717090 8.758536 5.003961 5.068529 7.507874 7.543565 6.224593 6.181550 12.541747 12.501527 13.440409 11.561351 10.906522 12.583462 3.792569 3.167708 2.548851 0.000000 10.354102 3.919148 10.549875 4.454459 10.361149 2.188202 9.137038 2.774066 7.746483 4.244236 6.646474 5.214318 11.649702 10.648730 2.781990 1.105534 10.340824 3.470142 9.417432 9.229021 3.041705 2.506802 7.828547 7.655396 4.795340 4.498929 7.012710 6.803779 5.077838 5.354837 11.846619 11.667437 12.541732 10.808873 9.931081 11.623406 3.815554 2.591595 3.096037 1.788367 0.000000 10.717018 2.592015 10.718461 3.906711 10.308464 2.209772 9.082259 2.774781 7.692627 4.225040 6.603990 5.172816 11.607208 10.383159 3.511514 1.102958 10.504342 2.763902 9.189110 9.344383 2.472901 3.088411 7.566242 7.805922 4.435523 4.825391 6.744262 6.997382 5.336991 5.000833 11.667460 11.762401 12.501525 10.391333 9.643840 11.374952 4.380280 3.817613 3.782240 1.791973 1.794119 0.000000 0.995446 10.740812 2.370644 10.922760 3.298197 9.749277 3.809728 8.393543 4.198399 7.360689 5.254595 6.126874 3.801858 4.472168 9.742654 10.782771 1.967965 10.434865 4.850566 3.490644 8.719335 8.076438 4.890347 3.500520 7.945528 7.169097 6.045619 4.991510 5.674301 6.620800 4.851560 3.477638 4.008657 5.398091 4.637819 4.668418 9.244488 9.391101 10.801839 11.756217 10.516131 11.001749 0.000000 10.740846 0.995446 10.922941 2.370641 9.749480 3.298198 8.393761 3.809795 7.360881 4.198549 6.127082 5.254764 10.783008 9.742850 4.472166 3.801799 10.435058 1.967965 8.076666 8.719560 3.490700 4.850611 7.169269 7.945704 3.500712 4.890487 5.674530 6.621018 6.045760 4.991675 10.516386 11.001994 11.756444 9.391332 9.244641 10.802028 4.637842 5.398092 4.668387 4.008551 4.851517 3.477580 11.309988 0.000000 0.9365318 0.1031376 0.1008168 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= 221 221 221 221 221 MxSgAt= 44 MxSgA2= 44. 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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= 12880 NPrTT= 64002 LenC2= 10395 LenP2D= 32543. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 1.25D-03 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 220 220 220 220 220 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -848.345079661679 -848.548275088222 -0.203195426542 -848.759582619465 -0.211307531244 -847.445228938379 1.314353681087 -848.759682230416 -1.314453292037 -848.910024990877 -0.150342760461 -848.911581377851 -0.001556386975 -848.911730989100 -0.000149611249 -848.911746553086 -0.000015563985 -848.911840592912 -0.000094039826 -848.911840538691 0.000000054221 -848.911840803556 -0.000000264865 -848.911840891268 -0.000000087712 -848.911840911926 -0.000000020658 -848.911840912464 -0.000000000538 -848.911840912464 0.000000000000 -848.911840912480 -0.000000000016 -848.911840912 17 8.454939331960e+02 -4.665194088214e+03 1.629067255835e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777352. IVT= 182894 IEndB= 182894 NGot= 939524096 MDV= 574071297 LenX= 574071297 LenY= 574017032 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.27938284e-03 5.13841733e-04 -6.32957030e-04 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 8 8 8 8 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 1 1 1 1 1 1 0.002316987 0.000871560 -0.031119858 -0.002391507 -0.000852207 0.031116028 0.000154064 0.033194562 0.062179434 0.000016390 -0.033285479 -0.062132154 0.006956891 0.004050651 0.003070944 -0.006970647 -0.004059485 -0.003054296 -0.001835619 0.000127105 -0.004422177 0.001846006 -0.000111745 0.004412322 -0.000017565 -0.001634970 -0.001679779 0.000017726 0.001611603 0.001672509 0.001541601 0.002251473 0.004731966 -0.001542231 -0.002246559 -0.004733698 0.004537256 -0.001069984 -0.008922230 -0.003029211 0.000731013 0.008151817 0.003048011 -0.000731056 -0.008164594 -0.004533587 0.001072614 0.008929292 -0.001047583 -0.029530954 -0.039344142 0.000918032 0.029601414 0.039305335 0.001042024 -0.001424250 0.001901730 0.000355240 0.000720968 0.001750272 -0.000356829 -0.000730036 -0.001743364 -0.001045528 0.001421049 -0.001899705 -0.001306373 -0.000763911 -0.000638322 -0.000648409 0.000710256 -0.001190470 0.000652714 -0.000694253 0.001195165 0.001306011 0.000765702 0.000636691 -0.000340594 -0.001651588 0.000815024 0.000392202 0.001593980 -0.000699666 0.000343242 0.001654498 -0.000813589 -0.000392512 -0.001593290 0.000700076 -0.003022845 -0.006511156 0.001571787 -0.001120506 0.000865169 -0.001889304 0.005387079 0.001089693 0.003256844 -0.002055924 -0.006480838 -0.001774163 -0.001434488 0.001644133 0.001396611 0.005371914 0.000760644 0.000054665 0.001435259 -0.001645019 -0.001389596 0.002054228 0.006480067 0.001766719 -0.005376074 -0.000762077 -0.000047965 -0.005385928 -0.001094483 -0.003253622 0.003024025 0.006510215 -0.001584297 0.001120184 -0.000859088 0.001882029 -0.000806707 -0.000352784 0.004647613 0.000823582 0.000356842 -0.004647880 0.062179434 0.011615763 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -848.924850634339 -848.924960861485 -0.000110227147 -848.924959719461 0.000001142025 -848.925097746923 -0.000138027463 -848.925095154007 0.000002592916 -848.925098258568 -0.000003104560 -848.925098267503 -0.000000008935 -848.925098290996 -0.000000023494 -848.925098291468 -0.000000000472 -848.925098291544 -0.000000000075 -848.925098292 10 8.446581443648e+02 -4.627774919984e+03 1.610830167311e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777352. IVT= 182894 IEndB= 182894 NGot= 939524096 MDV= 574071297 LenX= 574071297 LenY= 574017032 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 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 -18.808017 -18.808017 -18.765255 -18.765255 -10.032157 -10.032156 -9.932737 -9.932735 -9.897147 -9.897145 -9.891221 -9.891220 -9.890473 -9.890470 -9.889788 -9.889703 -9.883983 -9.883983 -1.013904 -1.013903 -0.932850 -0.932849 -0.757613 -0.755466 -0.719770 -0.681637 -0.632588 -0.621726 -0.621704 -0.600993 -0.596761 -0.574049 -0.531338 -0.516231 -0.503441 -0.503231 -0.434972 -0.433110 -0.422343 -0.420723 -0.414866 -0.412089 -0.412012 -0.395036 -0.381029 -0.379565 -0.374411 -0.360638 -0.357241 -0.351224 -0.345969 -0.343429 -0.339913 -0.339838 -0.329774 -0.320025 -0.316429 -0.313839 -0.313091 -0.308504 -0.294702 -0.293716 -0.289745 -0.280260 -0.279400 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2.578263 2.363115 2.555158 2.794981 2.919071 2.720630 2.642071 2.943870 2.757590 2.946360 2.974293 3.037000 2.529031 3.023922 3.029280 3.112943 2.814349 3.003227 3.075057 2.532615 2.863416 2.959376 3.104155 2.795407 2.777811 2.773224 2.638583 2.671066 2.663279 2.711793 2.648653 2.645980 2.644247 2.667688 2.699519 2.633058 2.651537 2.629177 2.724415 2.800649 2.886488 2.702187 2.675480 3.049259 2.948593 2.841680 2.841096 2.901291 2.923990 4.841420 4.837345 5.216306 5.237077 57.404709 57.401550 57.412349 57.408748 57.408884 57.411715 57.400930 57.397573 57.403278 57.396839 57.385164 57.379694 57.371629 57.377698 105.853584 105.853418 105.840723 105.840658 8.446581443648D+02 PT2982.700S 2017-11-20T07:12:30.000+01:00 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 O O O O 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 H H H H H H -0.430897 -0.430832 -0.203236 -0.203339 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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 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 -18.80802 -18.80802 -18.76526 -18.76525 -10.03216 -10.03216 -9.93274 -9.93274 -9.89715 -9.89714 -9.89122 -9.89122 -9.89047 -9.89047 -9.88979 -9.88970 -9.88398 -9.88398 -1.01390 -1.01390 -0.93285 -0.93285 -0.75761 -0.75547 -0.71977 -0.68164 -0.63259 -0.62173 -0.62170 -0.60099 -0.59676 -0.57405 -0.53134 -0.51623 -0.50344 -0.50323 -0.43497 -0.43311 -0.42234 -0.42072 -0.41487 -0.41209 -0.41201 -0.39504 -0.38103 -0.37957 -0.37441 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25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S 1.13237 0.85936 0.95268 0.89463 1.25886 1.04826 1.13583 0.51078 0.26734 0.37068 1.13237 0.85936 0.95268 0.89463 1.25886 1.04828 1.13581 0.51078 0.26736 0.37066 1.13254 0.85915 0.97718 0.85080 1.01649 1.22344 1.13590 0.36183 0.36055 0.30790 1.13254 0.85915 0.97718 0.85080 1.01648 1.22343 1.13592 0.36183 0.36054 0.30790 1.17438 0.81395 0.72786 0.51163 0.86905 0.82281 0.88257 0.00508 0.01143 -0.04463 1.17438 0.81395 0.72786 0.51163 0.86905 0.82281 0.88257 0.00508 0.01142 -0.04463 1.17432 0.81414 0.72259 0.65707 0.83748 0.90940 0.90180 0.02935 0.19488 0.16567 1.17432 0.81414 0.72259 0.65707 0.83748 0.90940 0.90180 0.02935 0.19488 0.16567 1.17428 0.81418 0.72141 0.63700 0.86018 0.90612 0.89394 0.05376 0.17875 0.16251 1.17428 0.81418 0.72141 0.63701 0.86018 0.90612 0.89394 0.05376 0.17874 0.16251 1.17430 0.81420 0.72235 0.62686 0.85904 0.90430 0.88929 0.04918 0.18515 0.16065 1.17430 0.81420 0.72235 0.62686 0.85904 0.90430 0.88929 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24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O O O O 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 H H H H H H -0.430793 -0.430793 -0.225776 -0.225776 0.225884 0.225887 -0.406691 -0.406697 -0.402129 -0.402128 -0.385319 -0.385318 -0.720684 -0.732046 -0.732049 -0.720684 0.125035 0.125036 0.201657 0.222639 0.222638 0.201658 0.208040 0.209617 0.209616 0.208042 0.194854 0.196176 0.194855 0.196175 0.214393 0.242155 0.219653 0.205013 0.237475 0.225504 0.237477 0.205013 0.225502 0.219653 0.214391 0.242158 0.375344 0.375344 0.00000 -1.52459150e-05 1.68075797e-05 -1.51587409e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 0.0000 0.0000 0.0001 -120.6568 -104.0858 -118.8158 -8.8463 -16.4907 -9.2902 -6.1373 10.4337 -4.2963 -8.8463 -16.4907 -9.2902 1.5432 -1.3335 -2.8072 0.3708 -0.4437 -0.8109 0.2484 -0.6551 -0.8985 -0.0990 -12218.4781 -849.3982 -709.5279 -66.8758 -509.0391 277.2000 -55.7293 -24.8479 -0.6539 -2022.1888 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AuxInfo=1/0/N:13,14,15,16,11,12,9,10,7,8,17,18,5,6,1,3,2,4/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,17)(16,18)/CRV:11.3,12.3,16.1,18.1/rA:44OOO1O1CCCCCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6;s7;s8;s9;s10s11;s5;s5;s6;s6;s1s3s5;s2s4s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000211035 EM64L-G09RevD.01 20-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C14H26O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 232.1473999999999 0 1 AuxInfo=1/0/N:13,14,15,16,11,12,9,10,7,8,17,18,5,6,1,3,2,4/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,17)(16,18)/CRV:11.3,12.3,16.1,18.1/rA:44OOO1O1CCCCCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6;s7;s8;s9;s10s11;s5;s5;s6;s6;s1s3s5;s2s4s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27931.inp" -scrdir="/scratch/" chk=000211035-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 000211035 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 16 16 16 16 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 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 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 (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 0.000059 0.024669 0.007541 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.379123e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1323.3615072584 232 536 232 71 71 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 44 44 44 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 0 232.1473999999999 AuxInfo=1/0/N:13,14,15,16,11,12,9,10,7,8,17,18,5,6,1,3,2,4/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,17)(16,18)/CRV:11.3,12.3,16.1,18.1/rA:44OOO1O1CCCCCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6;s7;s8;s9;s10s11;s5;s5;s6;s6;s1s3s5;s2s4s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.237031 0.000000 2.313311 10.393238 0.000000 10.393074 2.313310 11.042708 0.000000 2.437432 9.403700 2.499811 9.833208 0.000000 9.403522 2.437435 9.833234 2.499809 9.161941 0.000000 2.907722 8.059444 3.552488 8.328277 1.567006 7.779774 0.000000 8.059251 2.907800 8.328294 3.552473 7.779766 1.567010 6.482246 0.000000 3.537646 6.909020 3.732000 7.408994 2.635577 6.547881 1.544735 5.145285 0.000000 6.908845 3.537798 7.409018 3.731983 6.547878 2.635582 5.145289 1.544734 3.962430 0.000000 4.623687 5.675725 5.196975 5.929230 3.997004 5.214227 2.565751 3.952251 1.545886 2.579588 0.000000 5.675534 4.623851 5.929245 5.196956 5.214220 3.997009 3.952251 2.565750 2.579586 1.545886 1.545062 0.000000 2.911134 10.521063 3.520534 10.739790 1.558342 10.310623 2.539206 9.018253 3.963682 7.675049 5.098215 6.478310 0.000000 3.771605 9.441326 2.835149 10.192934 1.546705 9.515354 2.576548 8.082995 3.159609 6.987917 4.586707 5.578479 2.542681 0.000000 9.441150 3.771606 10.192966 2.835145 9.515344 1.546704 8.082987 2.576547 6.987908 3.159595 5.578466 4.586696 10.548220 10.095898 0.000000 10.520857 2.911065 10.739797 3.520552 10.310613 1.558339 9.018253 2.539205 7.675044 3.963682 6.478311 5.098213 11.555664 10.548229 2.542682 0.000000 1.408595 9.960891 1.251092 10.402346 1.533456 9.403329 2.525738 7.964536 3.077651 6.868913 4.478862 5.471455 2.508343 2.506702 9.668689 10.453621 0.000000 9.960721 1.408596 10.402353 1.251090 9.403317 1.533457 7.964535 2.525728 6.868903 3.077648 5.471456 4.478857 10.453627 9.668677 2.506701 2.508359 9.879615 0.000000 3.907196 7.869853 4.467194 8.112688 2.169472 7.878133 1.109339 6.676832 2.180214 5.281862 2.816481 4.249944 2.736421 2.788509 8.245521 9.169500 3.468395 7.846948 0.000000 2.581329 8.366138 3.939642 8.348990 2.183436 7.839574 1.106977 6.636265 2.174059 5.232549 2.766546 4.218466 2.701764 3.515805 7.928324 9.150016 2.772360 8.085368 1.781746 0.000000 8.365940 2.581398 8.348993 3.939618 7.839562 2.183438 6.636264 1.106977 5.232543 2.174061 4.218470 2.766549 9.150016 7.928328 3.515804 2.701771 8.085360 2.772342 6.773625 6.965005 0.000000 7.869655 3.907244 8.112714 4.467182 7.878131 2.169470 6.676836 1.109339 5.281864 2.180215 4.249945 2.816481 9.169500 8.245540 2.788514 2.736400 7.846955 3.468385 7.042867 6.773628 1.781746 0.000000 4.266151 6.749391 3.873132 7.571308 2.903901 6.700248 2.190550 5.250394 1.107866 4.240102 2.175050 2.796105 4.325773 2.840519 7.365487 7.707774 3.473056 6.935166 2.525805 3.096547 5.101217 5.456806 0.000000 3.057641 7.380994 3.167847 7.897127 2.867879 6.721243 2.185668 5.259452 1.109644 4.248336 2.176282 2.808312 4.270914 3.499492 7.081415 7.743068 2.711411 7.271921 3.099063 2.547559 5.403220 5.160043 1.776360 0.000000 7.380832 3.057830 7.897141 3.167827 6.721234 2.867888 5.259451 2.185668 4.248330 1.109643 2.808314 2.176282 7.743074 7.081411 3.499475 4.270926 7.271925 2.711412 5.160036 5.403224 2.547561 3.099064 4.430478 4.781050 0.000000 6.749235 4.266287 7.571352 3.873122 6.700256 2.903903 5.250406 2.190549 4.240111 1.107865 2.796108 2.175051 7.707785 7.365505 2.840500 4.325764 6.935194 3.473057 5.456808 5.101231 3.096548 2.525806 4.765595 4.430496 1.776358 0.000000 5.301756 5.392738 5.876165 5.588629 4.277648 5.335143 2.788194 4.245841 2.181479 2.807669 1.110306 2.179972 5.199921 4.734539 5.773998 6.672259 5.077504 5.273879 2.581378 3.072895 4.427688 4.788414 2.536200 3.093410 2.579044 3.116817 0.000000 4.393789 6.155327 5.435462 6.018402 4.259288 5.350107 2.793300 4.242852 2.180337 2.809113 1.109942 2.180862 5.165363 5.158962 5.398448 6.699272 4.592689 5.701341 3.155957 2.533514 4.757260 4.431193 3.090964 2.526197 3.137215 2.568258 1.776020 0.000000 5.392532 5.301892 5.588656 5.876148 5.335141 4.277650 4.245845 2.788192 2.807674 2.181479 2.179971 1.110305 6.672255 5.774025 4.734532 5.199910 5.273884 5.077497 4.788416 4.427684 3.072898 2.581378 3.116827 2.579049 3.093409 2.536201 3.095625 2.536080 0.000000 6.155128 4.393951 6.018393 5.435437 5.350089 4.259292 4.242843 2.793298 2.809099 2.180337 2.180861 1.109942 6.699266 5.398450 5.158953 5.165367 5.701320 4.592679 4.431187 4.757249 2.533516 3.155956 2.568241 3.137198 2.526197 3.090964 2.536087 3.096617 1.776020 0.000000 3.919194 10.354321 4.454444 10.549865 2.188201 10.361162 2.774062 9.137043 4.244239 7.746490 5.214322 6.646480 1.105534 2.781991 10.648716 11.649712 3.470129 10.340834 2.506818 3.041684 9.229032 9.417437 4.498947 4.795333 7.655404 7.828553 5.077852 5.354830 7.012713 6.803787 0.000000 2.592088 10.717227 3.906688 10.718465 2.209773 10.308472 2.774783 9.082253 4.225033 7.692629 5.172813 6.603981 1.102959 3.511514 10.383149 11.607201 2.763883 10.504354 3.088438 2.472895 9.344379 9.189100 4.825394 4.435499 7.805931 7.566249 5.337001 5.000824 6.744244 6.997369 1.794119 0.000000 3.294214 11.483530 3.498649 11.792040 2.213209 11.286924 3.518205 9.947574 4.822870 8.655209 6.077471 7.387842 1.105296 2.788506 11.554652 12.484680 2.773459 11.464447 3.755903 3.730284 10.033087 10.050696 5.068533 5.003947 8.758536 8.717099 6.224600 6.181545 7.507869 7.543553 1.788368 1.791976 0.000000 4.601050 9.198211 3.930280 9.944842 2.181802 9.517724 2.788944 8.161389 3.462476 7.017010 4.672730 5.721538 2.807498 1.105358 10.154720 10.595351 3.469633 9.494291 2.543942 3.776244 7.960674 8.467948 3.039760 4.085958 6.936198 7.449303 4.557399 5.316514 6.115425 5.468634 2.591589 3.817609 3.167690 0.000000 4.071053 8.879167 2.751006 9.819152 2.208193 8.950306 2.877524 7.466131 2.879485 6.524763 4.327173 5.048045 3.517637 1.102386 9.631293 9.869469 2.747810 9.179662 3.221091 3.886415 7.222526 7.578861 2.290192 3.092286 6.699287 7.008858 4.594865 5.040454 5.166460 4.733059 3.815552 4.380280 3.792566 1.794326 0.000000 4.089048 10.497515 2.823913 11.292192 2.197406 10.566923 3.539630 9.110357 4.185986 8.052691 5.653900 6.613994 2.761400 1.103918 11.147319 11.561107 2.783032 10.750616 3.779644 4.356105 8.932961 9.221345 3.872448 4.370746 8.175793 8.418882 5.834320 6.178302 6.728309 6.414119 3.096049 3.782240 2.548846 1.792732 1.776093 0.000000 8.879026 4.071081 9.819206 2.750977 8.950308 2.208193 7.466134 2.877529 6.524765 2.879477 5.048039 4.327170 9.869473 9.631299 1.102385 3.517636 9.179696 2.747794 7.578846 7.222537 3.886414 3.221113 7.008846 6.699309 3.092260 2.290188 5.166430 4.733071 4.594875 5.040448 9.931072 9.643846 10.906526 9.652485 9.275078 10.694714 0.000000 9.198001 4.601054 9.944859 3.930275 9.517691 2.181802 8.161357 2.788937 7.016981 3.462444 5.721499 4.672700 10.595313 10.154707 1.105358 2.807505 9.494282 3.469633 8.467905 7.960640 3.776246 2.543943 7.449272 6.936182 4.085925 3.039713 6.115375 5.468597 4.557372 5.316492 10.808830 10.391286 11.561314 10.332128 9.652474 11.166027 1.794326 0.000000 10.497347 4.089018 11.292227 2.823937 10.566920 2.197406 9.110359 3.539630 8.052689 4.185981 6.613990 5.653895 11.561108 11.147325 1.103919 2.761397 10.750633 2.783048 9.221337 8.932966 4.356106 3.779642 8.418870 8.175801 4.370743 3.872438 6.728294 6.414126 5.834313 6.178299 11.623404 11.374953 12.583462 11.166047 10.694711 12.208017 1.776093 1.792730 0.000000 11.483334 3.294102 11.792052 3.498679 11.286918 2.213207 9.947579 3.518205 8.655207 4.822873 7.387847 6.077472 12.484686 11.554661 2.788513 1.105297 11.464448 2.773481 10.050700 10.033094 3.730288 3.755888 8.717089 8.758536 5.003961 5.068529 7.507874 7.543566 6.224593 6.181550 12.541746 12.501527 13.440409 11.561351 10.906521 12.583462 3.792569 3.167707 2.548850 0.000000 10.354101 3.919147 10.549874 4.454458 10.361149 2.188201 9.137038 2.774066 7.746483 4.244235 6.646474 5.214318 11.649702 10.648729 2.781990 1.105534 10.340824 3.470142 9.417432 9.229021 3.041704 2.506802 7.828546 7.655396 4.795340 4.498929 7.012710 6.803779 5.077838 5.354837 11.846618 11.667437 12.541732 10.808873 9.931081 11.623406 3.815553 2.591595 3.096037 1.788367 0.000000 10.717018 2.592015 10.718460 3.906710 10.308465 2.209773 9.082259 2.774781 7.692628 4.225040 6.603991 5.172817 11.607209 10.383160 3.511514 1.102958 10.504342 2.763902 9.189111 9.344384 2.472901 3.088411 7.566242 7.805923 4.435523 4.825392 6.744263 6.997382 5.336991 5.000834 11.667460 11.762401 12.501526 10.391334 9.643841 11.374952 4.380280 3.817612 3.782239 1.791973 1.794119 0.000000 0.995446 10.740812 2.370644 10.922760 3.298197 9.749278 3.809728 8.393543 4.198399 7.360689 5.254595 6.126874 3.801858 4.472168 9.742655 10.782770 1.967965 10.434866 4.850566 3.490644 8.719336 8.076438 4.890347 3.500520 7.945528 7.169097 6.045620 4.991510 5.674301 6.620800 4.851560 3.477639 4.008657 5.398091 4.637819 4.668419 9.244488 9.391102 10.801839 11.756217 10.516130 11.001750 0.000000 10.740845 0.995446 10.922941 2.370641 9.749480 3.298198 8.393761 3.809796 7.360881 4.198549 6.127083 5.254764 10.783008 9.742850 4.472166 3.801799 10.435058 1.967964 8.076665 8.719560 3.490700 4.850611 7.169269 7.945705 3.500712 4.890487 5.674530 6.621018 6.045760 4.991675 10.516385 11.001994 11.756444 9.391332 9.244641 10.802028 4.637842 5.398092 4.668387 4.008551 4.851517 3.477581 11.309988 0.000000 C14H26O4 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 0 232.1473999999999 AuxInfo=1/0/N:13,14,15,16,11,12,9,10,7,8,17,18,5,6,1,3,2,4/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,17)(16,18)/CRV:11.3,12.3,16.1,18.1/rA:44OOO1O1CCCCCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6;s7;s8;s9;s10s11;s5;s5;s6;s6;s1s3s5;s2s4s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9365318 0.1031376 0.1008168 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= 12880 NPrTT= 64002 LenC2= 10395 LenP2D= 32543. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 1.25D-03 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 220 220 220 220 220 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -848.368283821141 -848.559039088684 -0.190755267543 -848.696092134363 -0.137053045678 -847.482523097300 1.213569037063 -848.807696427841 -1.325173330541 -848.916507207188 -0.108810779347 -848.924218451248 -0.007711244060 -848.924925193735 -0.000706742487 -848.924955562760 -0.000030369024 -848.925060397653 -0.000104834894 -848.925059826039 0.000000571614 -848.925060675869 -0.000000849830 -848.925060715453 -0.000000039584 -848.925060742118 -0.000000026664 -848.925060743539 -0.000000001421 -848.925060743562 -0.000000000024 -848.925060743578 -0.000000000015 -848.925060744 17 8.446582883065e+02 -4.627775184338e+03 1.610830328029e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=371777744. IVT= 183286 IEndB= 183286 NGot= 939524096 MDV= 574070905 LenX= 574070905 LenY= 574016640 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= 27028 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= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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= 939523420 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=371607280. 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.14D-14 1.00D-09 XBig12= 1.85D+02 4.89D+00. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.14D-14 1.00D-09 XBig12= 5.27D+01 1.33D+00. 132 vectors produced by pass 2 Test12= 1.14D-14 1.00D-09 XBig12= 8.45D-02 2.60D-02. 132 vectors produced by pass 3 Test12= 1.14D-14 1.00D-09 XBig12= 1.50D-05 3.79D-04. 56 vectors produced by pass 4 Test12= 1.14D-14 1.00D-09 XBig12= 7.81D-10 2.45D-06. 3 vectors produced by pass 5 Test12= 1.14D-14 1.00D-09 XBig12= 4.73D-14 1.36D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 587 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 162.88 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 182.983 -1.178 154.102 2.702 1.140 151.548 230.523 9.101 257.130 17.620 9.670 292.812 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2914.100S 2017-11-20T07:24:44.000+01:00 -18.80802 -18.80802 -18.76525 -18.76525 -10.03215 -10.03215 -9.93274 -9.93273 -9.89714 -9.89714 -9.89122 -9.89122 -9.89047 -9.89047 -9.88979 -9.88970 -9.88398 -9.88398 -1.01390 -1.01390 -0.93285 -0.93285 -0.75761 -0.75546 -0.71977 -0.68163 -0.63258 -0.62173 -0.62171 -0.60099 -0.59676 -0.57405 -0.53134 -0.51623 -0.50344 -0.50323 -0.43497 -0.43311 -0.42234 -0.42072 -0.41487 -0.41209 -0.41201 -0.39503 -0.38103 -0.37956 -0.37441 -0.36064 -0.35724 -0.35123 -0.34597 -0.34343 -0.33991 -0.33984 -0.32977 -0.32002 -0.31643 -0.31384 -0.31309 -0.30850 -0.29470 -0.29371 -0.28974 -0.28026 -0.27940 -0.27608 -0.27342 -0.27336 -0.26099 -0.22802 -0.22801 -0.05089 -0.05074 0.03533 0.03551 0.07844 0.08112 0.08741 0.09797 0.10303 0.10899 0.11193 0.11564 0.12072 0.12223 0.12396 0.13603 0.13969 0.14006 0.14837 0.14894 0.15097 0.16024 0.16699 0.16723 0.17130 0.17817 0.17934 0.18138 0.18573 0.19055 0.19509 0.20411 0.20440 0.20840 0.21546 0.22157 0.22210 0.22941 0.23492 0.23874 0.24211 0.25143 0.26001 0.26075 0.27350 0.27826 0.28395 0.28605 0.28878 0.29852 0.30154 0.31266 0.31992 0.32811 0.33457 0.33540 0.35928 0.37074 0.37171 0.38151 0.38517 0.39653 0.39925 0.40222 0.41009 0.41759 0.43032 0.43599 0.44125 0.44795 0.45202 0.48165 0.48531 0.49220 0.50874 0.50919 0.52233 0.52393 0.53469 0.53967 0.54642 0.56767 0.57816 0.58400 0.58469 0.61810 0.62144 0.64717 0.69145 0.69194 0.69633 0.72406 0.74796 0.80247 0.80682 0.82354 0.82484 0.83667 0.84742 0.85523 0.86097 0.87573 0.91365 0.93735 0.94131 0.95175 0.97210 0.97755 0.98221 0.99614 0.99744 1.03036 1.04034 1.05141 1.06271 1.06612 1.07465 1.10111 1.10144 1.12469 1.13691 1.14147 1.14968 1.16823 1.17321 1.17863 1.18517 1.20036 1.23168 1.23945 1.24131 1.26888 1.27010 1.29646 1.32303 1.34338 1.35055 1.46936 1.55336 1.62274 1.62986 1.72832 1.73082 22.40417 22.43141 22.52718 22.56134 22.57544 22.60776 22.63523 22.63852 22.65176 22.67007 22.67818 22.68674 22.69522 22.69872 41.46523 41.46768 41.54783 41.54795 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 O O O O 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 H H H H H H -0.430808 -0.430807 -0.225781 -0.225780 0.225819 0.225822 -0.406329 -0.406335 -0.402290 -0.402289 -0.385299 -0.385298 -0.720699 -0.732103 -0.732106 -0.720700 0.125056 0.125057 0.201588 0.222562 0.222562 0.201589 0.208047 0.209630 0.209629 0.208050 0.194855 0.196175 0.194856 0.196174 0.214394 0.242163 0.219653 0.205026 0.237485 0.225506 0.237487 0.205026 0.225504 0.219653 0.214392 0.242166 0.375349 0.375349 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 O O O O C C C C C C C C C C C C C C -0.055459 -0.055459 -0.225781 -0.225780 0.225819 0.225822 0.017821 0.017816 0.015387 0.015390 0.005731 0.005732 -0.044489 -0.064086 -0.064088 -0.044489 0.125056 0.125057 0.00000 -1.44432396e-05 1.72012559e-05 -1.27812475e-05 1.82982573e+02 -1.17808379e+00 1.54102288e+02 2.70235073e+00 1.14025323e+00 1.51548218e+02 -14.8382 -7.2292 -0.0005 0.0003 0.0005 4.1721 8.1297 24.5513 33.5698 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -7.2292 24.5513 33.5698 36.3221 48.4289 49.1801 68.2232 92.6351 106.5598 126.9213 140.5987 162.4425 180.8718 200.7094 207.1068 229.1263 235.8628 241.7666 246.6856 260.5485 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