Gaussian 09 GINC-KIMIK2080 CBGUSER 000266057 EM64L-G09RevD.01 4-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 354.27859999999976 0 1 AuxInfo=1/0/N:26,24,25,22,23,12,14,20,16,21,13,11,17,15,18,10,19,9,6,7,8,5,4,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,9.3,10.3,13.3,14.3,15.3,17.3,19.2,20.2,21.2/rA:45SOOONN2N2N2NCCCCCC3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s2s5;s3s10;s11;s2s12;s4s13;s5s7;s5s6;s6s15;s1s8s17;s7s8s9;s1;s20;s21;s21;s22;s23;s24s25;s10;s11;s12;s12;s13;s14;s14;s3;s16;s4;s20;s20;s9;s9;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23697.inp" -scrdir="/scratch/" chk=000266057.chk nprocshared=4 mem=3GB #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 000266057 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 32 16 16 16 14 14 14 14 14 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 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 2 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R48 1 1 2 2 3 3 4 4 5 5 5 6 6 7 7 8 8 9 9 9 10 10 11 11 12 12 12 13 13 14 14 15 16 17 20 20 20 21 21 22 22 23 23 24 24 25 25 26 18 20 10 13 11 34 14 36 10 15 16 16 17 15 19 18 19 19 39 40 11 27 12 28 13 29 30 14 31 32 33 17 35 18 21 37 38 22 23 24 41 25 42 26 43 26 44 45 1.7395 1.8231 1.4269 1.4663 1.4243 0.9917 1.4297 0.9823 1.4829 1.3972 1.4413 1.3327 1.4062 1.3709 1.3823 1.3473 1.404 1.3865 1.0086 1.0103 1.5654 1.118 1.534 1.1109 1.5317 1.1122 1.1026 1.5365 1.1129 1.1052 1.1074 1.4475 1.0827 1.4112 1.4919 1.1085 1.109 1.4045 1.4045 1.3971 1.0891 1.3971 1.089 1.3986 1.089 1.3986 1.089 1.0883 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A81 A82 18 10 11 14 10 10 15 16 15 18 19 19 39 2 2 2 5 5 11 3 3 3 10 10 12 11 11 11 13 13 29 2 2 2 12 12 14 4 4 4 13 13 32 5 5 7 5 5 6 6 6 15 1 1 8 7 7 8 1 1 1 21 21 37 20 20 22 21 21 24 21 21 25 22 22 26 23 23 26 24 24 25 1 2 3 4 5 5 5 6 7 8 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 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 20 13 34 36 15 16 16 17 19 19 39 40 40 5 11 27 11 27 27 10 12 28 12 28 28 13 29 30 29 30 30 12 14 31 14 31 31 13 32 33 32 33 33 7 17 17 6 35 35 15 18 18 8 17 17 8 9 9 21 37 38 37 38 38 22 23 23 24 41 41 25 42 42 26 43 43 26 44 44 25 45 45 104.0677 110.786 109.2211 110.1844 125.7634 128.056 106.1279 106.2205 112.7013 118.4753 118.9487 118.5412 116.8755 107.3596 107.938 106.0927 111.5136 109.9967 113.5845 108.5622 107.7663 109.6272 104.2939 113.2008 113.0963 105.3327 109.2645 112.1046 111.4241 113.3155 105.4581 106.1479 108.2449 102.6232 114.0119 113.9079 110.9804 109.8052 110.0613 102.7589 111.856 112.369 109.617 129.097 105.7704 125.1325 112.1331 120.4865 127.379 109.7459 133.7984 116.4525 119.7036 119.5186 120.777 126.4379 117.4758 116.0386 104.0168 110.5317 110.5486 113.1427 113.1491 105.559 120.1813 120.1827 119.636 120.0297 120.1064 119.8631 120.0294 120.1144 119.8555 120.223 119.81 119.9669 120.2229 119.8102 119.9668 119.8587 120.0699 120.0712 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D116 D117 D118 D119 D120 D121 20 20 18 18 18 13 13 13 10 10 10 34 34 34 36 36 36 15 15 15 16 16 16 10 10 16 16 10 10 15 15 17 17 16 16 19 19 15 15 19 19 18 18 39 39 40 40 2 2 2 5 5 5 27 27 27 3 3 3 10 10 10 28 28 28 11 11 11 29 29 29 30 30 30 2 2 2 12 12 12 31 31 31 5 5 7 7 6 6 15 15 1 1 37 37 38 38 20 20 23 23 20 20 22 22 21 21 41 41 21 21 42 42 22 22 43 43 23 23 44 44 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 17 17 17 17 20 20 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 18 18 20 20 20 10 10 10 13 13 13 11 11 11 14 14 14 10 10 10 10 10 10 15 15 15 15 16 16 16 16 16 16 17 17 15 15 19 19 18 18 19 19 19 19 19 19 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 8 17 21 37 38 5 11 27 12 14 31 10 12 28 13 32 33 2 11 27 2 11 27 7 17 7 17 6 35 6 35 5 35 15 18 5 17 8 9 1 17 7 9 7 8 7 8 3 12 28 3 12 28 3 12 28 13 29 30 13 29 30 13 29 30 2 14 31 2 14 31 2 14 31 4 32 33 4 32 33 4 32 33 6 18 6 18 1 8 1 8 22 23 22 23 22 23 24 41 24 41 25 42 25 42 26 43 26 43 26 44 26 44 25 45 25 45 24 45 24 45 -0.6818 179.6477 -178.9364 59.3243 -57.1806 -113.9024 6.4324 128.5114 -19.1441 103.6427 -138.9595 81.6027 -165.9965 -42.5197 -66.619 56.9368 173.6265 169.0958 51.0566 -75.892 -13.9191 -131.9583 101.0931 -2.0765 177.9428 -179.6057 0.4137 -177.9419 1.6543 -0.4882 179.108 0.3351 -179.227 -0.0603 179.2438 -179.4201 0.5572 -1.7099 175.6665 179.5751 -0.7586 1.8847 -175.5247 15.6174 -166.7316 168.3542 -13.9948 123.4357 8.745 -114.5967 -118.8732 126.4361 3.0944 6.0979 -108.5928 128.0655 -134.9224 -15.1179 101.4138 -19.671 100.1335 -143.3348 103.7386 -136.4569 -19.9252 23.9242 -95.1408 136.0859 -94.4407 146.4943 17.7211 146.8158 27.7508 -101.0224 87.7865 -34.7117 -158.5077 -154.3455 83.1562 -40.6398 -24.1054 -146.6037 89.6003 -0.2353 -179.6743 179.783 0.3441 0.1605 -179.5064 179.4288 -0.238 90.2605 -89.767 -149.7511 30.2214 -29.7518 150.2207 179.7793 -0.5325 -0.1934 179.4948 -179.7822 0.533 0.1905 -179.4943 0.0537 179.9202 -179.6353 0.2312 -0.0479 -179.9139 179.6378 -0.2283 0.0897 179.9573 -179.7765 0.0911 -0.0927 -179.9603 179.7732 -0.0944 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 261 270 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= 19701 NPrTT= 100283 LenC2= 15129 LenP2D= 45962. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 1.06D-03 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 261 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00177 0.00242 0.00272 0.00415 0.00665 0.00846 0.01021 0.01099 0.01177 0.01537 0.01564 0.01644 0.01693 0.01726 0.01837 0.01870 0.01882 0.01918 0.02042 0.02073 0.02082 0.02096 0.02103 0.02107 0.02113 0.02118 0.02119 0.02343 0.02870 0.03166 0.03956 0.04103 0.04571 0.04970 0.05141 0.05309 0.05372 0.05765 0.05937 0.06227 0.06332 0.06550 0.06694 0.06947 0.08083 0.08376 0.09376 0.11177 0.11548 0.13579 0.13702 0.13851 0.15270 0.15633 0.15866 0.15998 0.16000 0.16000 0.16000 0.16001 0.16004 0.16196 0.17551 0.18677 0.19994 0.20600 0.21696 0.22000 0.22001 0.22117 0.23493 0.23570 0.23824 0.24856 0.24956 0.24997 0.24998 0.25051 0.25110 0.25780 0.26590 0.27291 0.28081 0.28657 0.29748 0.30182 0.31797 0.32290 0.32368 0.32554 0.32608 0.32710 0.32774 0.32937 0.33184 0.33476 0.33722 0.34413 0.34696 0.34918 0.34923 0.34925 0.34944 0.35025 0.35691 0.37755 0.39259 0.40889 0.41406 0.41563 0.41630 0.41869 0.43032 0.43981 0.45005 0.45136 0.45600 0.45900 0.45967 0.46206 0.46588 0.47569 0.48375 0.49219 0.50706 0.53566 0.54381 0.55974 0.73695 RFO step: Lambda=-2.28779583D-07. 1 2 3 0.00196186 0.00000224 0.00000000 0.00000161 0.00000014 0.00000014 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 R48 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 A81 A82 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 D116 D117 D118 D119 D120 D121 3.41395 3.63363 2.76507 2.87458 2.72582 1.93277 2.76182 1.87599 2.79106 2.63449 2.67241 2.53543 2.66119 2.58001 2.59740 2.56809 2.60728 2.59794 1.92021 1.91984 2.94722 2.09729 2.91117 2.10277 2.91481 2.08545 2.08400 2.90359 2.08500 2.10131 2.08594 2.69756 2.05205 2.68577 2.85076 2.07934 2.07917 2.68205 2.68195 2.66880 2.07240 2.66920 2.07250 2.67317 2.07050 2.67290 2.07050 2.07059 1.74331 1.88939 1.82985 1.87012 2.19461 2.23007 1.85409 1.82227 1.96856 2.08074 2.10002 2.07035 2.11281 1.89559 1.86263 1.91771 1.97592 1.90359 1.90772 1.97684 1.95049 1.95033 1.76808 1.88147 1.92782 1.81604 1.89185 1.95101 1.94596 1.96424 1.89340 1.84044 1.86925 1.83862 2.00015 1.98756 1.91495 1.93963 1.94179 1.84127 1.91929 1.91963 1.90048 2.24028 1.84304 2.19986 1.97371 2.11515 2.19431 1.93153 2.32929 2.02237 2.09810 2.09334 2.09175 2.20306 2.05300 2.02713 1.90209 1.85335 1.85009 1.97446 1.97546 1.90030 2.10374 2.10536 2.07409 2.10553 2.08425 2.09340 2.10547 2.08448 2.09323 2.09603 2.09224 2.09492 2.09599 2.09209 2.09510 2.08927 2.09703 2.09689 -0.00047 3.14101 -3.09914 1.05183 -0.96765 -2.44090 -0.30514 1.76136 -0.10813 2.02941 -2.21568 1.13058 3.11430 -0.99851 -0.89452 1.25051 -2.97447 2.84840 0.78296 -1.34504 -0.40816 -2.47359 1.68159 -0.07798 3.06018 -3.12500 0.01316 -3.06137 0.08688 -0.01690 3.13135 0.01264 -3.13596 -0.00374 3.13793 -3.14043 0.00525 0.00156 -3.14158 3.14002 -0.00145 -0.00339 3.13974 0.00010 3.14029 3.14141 -0.00157 2.68366 0.59231 -1.43242 -1.51505 2.67678 0.65205 0.61063 -1.48072 2.77774 -2.75397 -0.68104 1.40498 -0.64397 1.42896 -2.76821 1.34631 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0.00009 -0.00006 0.00002 -0.00012 -0.00035 -0.00023 0.00020 0.00032 0.00053 0.00050 0.00046 0.00057 0.00053 0.00050 0.00048 0.00045 0.00041 -0.00024 -0.00039 -0.00035 -0.00029 -0.00044 -0.00039 -0.00031 -0.00045 -0.00041 0.00005 0.00006 0.00004 0.00013 0.00014 0.00013 0.00022 0.00022 0.00021 -0.00007 -0.00001 -0.00004 -0.00008 -0.00002 -0.00004 -0.00001 0.00005 0.00002 0.00008 0.00011 -0.00009 -0.00006 -0.00003 0.00012 -0.00007 0.00007 -0.00034 -0.00034 -0.00044 -0.00044 -0.00026 -0.00026 0.00003 -0.00001 0.00003 -0.00001 -0.00002 0.00000 -0.00002 0.00000 -0.00002 -0.00001 0.00002 0.00003 0.00002 0.00001 -0.00001 -0.00001 0.00002 0.00002 0.00001 0.00001 -0.00001 -0.00002 -0.00001 -0.00002 -0.00025 0.00038 -0.00007 -0.00014 -0.00013 0.00011 -0.00011 -0.00010 0.00000 -0.00016 0.00001 -0.00002 -0.00007 -0.00008 -0.00013 -0.00001 0.00002 -0.00001 0.00004 0.00000 -0.00024 0.00004 0.00004 -0.00005 0.00005 0.00015 -0.00008 0.00000 0.00007 0.00004 -0.00008 0.00003 -0.00002 0.00011 -0.00010 0.00000 0.00000 0.00002 -0.00002 -0.00003 0.00001 0.00002 0.00001 0.00003 0.00001 -0.00001 0.00001 0.00001 0.00004 -0.00009 0.00018 0.00031 0.00030 -0.00031 0.00002 0.00003 0.00007 0.00006 -0.00002 0.00022 -0.00020 -0.00020 0.00003 0.00013 0.00023 -0.00006 -0.00011 0.00024 -0.00009 -0.00001 -0.00033 0.00005 0.00012 0.00014 -0.00029 0.00046 -0.00025 0.00019 -0.00025 -0.00007 -0.00003 0.00034 0.00014 -0.00020 -0.00014 0.00011 0.00020 -0.00025 -0.00009 0.00000 0.00001 -0.00006 0.00003 0.00003 -0.00004 -0.00002 0.00006 -0.00004 0.00011 -0.00007 0.00008 -0.00005 -0.00003 -0.00006 0.00006 0.00000 -0.00021 -0.00008 -0.00017 0.00020 0.00027 -0.00005 0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00041 -0.00064 0.00057 0.00051 0.00068 -0.00153 -0.00135 -0.00140 0.00117 0.00127 0.00126 -0.00009 -0.00041 -0.00033 -0.00228 -0.00217 -0.00220 -0.00064 -0.00068 -0.00064 -0.00055 -0.00059 -0.00055 0.00014 0.00035 0.00009 0.00030 -0.00074 -0.00013 -0.00065 -0.00004 0.00069 0.00005 -0.00048 -0.00045 0.00065 0.00040 -0.00078 0.00119 -0.00069 0.00035 0.00044 -0.00151 -0.00141 0.00037 -0.00066 0.00111 0.00072 0.00092 0.00091 0.00062 0.00082 0.00081 0.00062 0.00081 0.00080 -0.00023 -0.00058 -0.00080 -0.00019 -0.00053 -0.00075 -0.00024 -0.00059 -0.00081 -0.00054 -0.00053 -0.00027 -0.00016 -0.00015 0.00011 0.00022 0.00023 0.00049 0.00258 0.00231 0.00234 0.00255 0.00228 0.00232 0.00226 0.00199 0.00203 0.00011 0.00008 0.00031 0.00028 0.00034 -0.00070 0.00037 -0.00067 -0.00217 -0.00206 -0.00230 -0.00219 -0.00199 -0.00188 0.00012 0.00012 0.00001 0.00001 -0.00010 -0.00014 0.00000 -0.00003 -0.00001 -0.00002 -0.00001 -0.00002 -0.00002 0.00000 0.00001 0.00003 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00001 0.00000 -0.00001 -0.00021 0.00061 -0.00011 -0.00016 -0.00015 0.00016 -0.00014 -0.00013 0.00006 -0.00014 -0.00004 -0.00001 -0.00007 -0.00011 -0.00012 -0.00008 0.00004 -0.00003 0.00004 0.00000 -0.00035 0.00003 0.00001 -0.00008 0.00016 0.00015 -0.00007 -0.00008 0.00003 0.00002 -0.00008 0.00004 -0.00002 0.00011 -0.00016 0.00000 0.00000 0.00003 -0.00001 -0.00004 0.00001 0.00001 0.00001 0.00003 0.00001 -0.00001 0.00001 0.00000 0.00007 -0.00020 -0.00003 0.00047 0.00033 -0.00034 0.00002 0.00002 0.00008 0.00008 -0.00003 0.00024 -0.00021 -0.00017 0.00004 0.00017 0.00022 -0.00012 -0.00012 0.00022 0.00000 -0.00006 -0.00044 0.00006 0.00020 0.00005 -0.00028 0.00062 -0.00033 0.00025 -0.00030 -0.00006 -0.00003 0.00030 0.00010 -0.00012 -0.00016 0.00011 0.00021 -0.00028 -0.00018 0.00013 0.00001 -0.00006 0.00002 0.00004 -0.00003 0.00005 -0.00002 -0.00004 0.00013 -0.00009 0.00012 -0.00011 -0.00001 -0.00009 0.00006 0.00004 -0.00029 -0.00016 -0.00026 0.00028 0.00040 -0.00004 0.00003 -0.00002 -0.00001 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00001 0.00036 -0.00053 0.00041 0.00034 0.00058 -0.00199 -0.00181 -0.00184 0.00141 0.00148 0.00143 -0.00031 -0.00072 -0.00050 -0.00301 -0.00302 -0.00306 -0.00045 -0.00052 -0.00042 -0.00029 -0.00036 -0.00026 0.00016 0.00020 0.00005 0.00009 -0.00051 -0.00009 -0.00035 0.00007 0.00045 0.00001 -0.00039 -0.00040 0.00046 0.00042 -0.00078 0.00133 -0.00060 0.00029 0.00045 -0.00163 -0.00176 0.00014 -0.00047 0.00143 0.00125 0.00141 0.00137 0.00119 0.00135 0.00131 0.00110 0.00126 0.00121 -0.00048 -0.00097 -0.00115 -0.00048 -0.00097 -0.00115 -0.00055 -0.00104 -0.00122 -0.00048 -0.00047 -0.00022 -0.00002 -0.00001 0.00024 0.00044 0.00045 0.00070 0.00251 0.00229 0.00231 0.00247 0.00226 0.00227 0.00225 0.00204 0.00205 0.00018 0.00019 0.00022 0.00023 0.00032 -0.00058 0.00030 -0.00059 -0.00252 -0.00241 -0.00274 -0.00263 -0.00225 -0.00214 0.00015 0.00011 0.00004 0.00000 -0.00013 -0.00014 -0.00002 -0.00003 -0.00003 -0.00003 0.00001 0.00001 0.00000 0.00001 0.00001 0.00002 0.00001 0.00003 0.00001 0.00003 0.00001 -0.00001 0.00000 -0.00002 3.41374 3.63424 2.76496 2.87441 2.72568 1.93292 2.76168 1.87586 2.79111 2.63435 2.67237 2.53542 2.66112 2.57991 2.59728 2.56801 2.60733 2.59791 1.92025 1.91984 2.94687 2.09732 2.91118 2.10269 2.91497 2.08560 2.08393 2.90351 2.08504 2.10133 2.08587 2.69760 2.05203 2.68589 2.85060 2.07935 2.07916 2.68208 2.68194 2.66876 2.07241 2.66921 2.07251 2.67320 2.07051 2.67289 2.07051 2.07059 1.74339 1.88920 1.82982 1.87058 2.19494 2.22973 1.85412 1.82229 1.96864 2.08082 2.09999 2.07059 2.11260 1.89542 1.86266 1.91788 1.97613 1.90347 1.90761 1.97706 1.95050 1.95027 1.76765 1.88153 1.92802 1.81609 1.89157 1.95164 1.94562 1.96450 1.89310 1.84037 1.86922 1.83892 2.00025 1.98745 1.91479 1.93974 1.94200 1.84098 1.91912 1.91976 1.90049 2.24022 1.84305 2.19990 1.97368 2.11519 2.19429 1.93149 2.32942 2.02228 2.09822 2.09323 2.09173 2.20297 2.05305 2.02717 1.90180 1.85319 1.84984 1.97474 1.97586 1.90025 2.10377 2.10534 2.07407 2.10553 2.08423 2.09342 2.10547 2.08448 2.09323 2.09604 2.09224 2.09490 2.09600 2.09208 2.09511 2.08925 2.09703 2.09690 -0.00010 3.14047 -3.09873 1.05216 -0.96707 -2.44290 -0.30695 1.75952 -0.10672 2.03089 -2.21425 1.13027 3.11359 -0.99901 -0.89754 1.24749 -2.97753 2.84794 0.78244 -1.34547 -0.40845 -2.47395 1.68133 -0.07782 3.06038 -3.12495 0.01325 -3.06188 0.08679 -0.01725 3.13142 0.01310 -3.13596 -0.00413 3.13753 -3.13997 0.00567 0.00079 -3.14025 3.13942 -0.00116 -0.00294 3.13811 -0.00166 3.14043 3.14094 -0.00015 2.68491 0.59372 -1.43105 -1.51386 2.67813 0.65336 0.61173 -1.47946 2.77896 -2.75444 -0.68200 1.40383 -0.64444 1.42799 -2.76936 1.34576 -2.86499 -0.77915 0.47961 -1.57147 2.48699 -1.55545 2.67665 0.45193 2.59597 0.54488 -1.67984 0.96118 -1.19696 2.99338 2.99577 0.83763 -1.25522 -1.02618 3.09886 1.00602 -0.00605 3.13550 3.13225 -0.00939 0.00756 -3.13505 -3.13397 0.00661 1.56072 -1.58241 -2.66540 0.47465 -0.49284 2.64721 3.13564 -0.00914 -0.00444 3.13397 -3.13572 0.00793 0.00436 -3.13518 0.00189 -3.13969 -3.13650 0.00510 -0.00173 3.13948 3.13780 -0.00417 0.00081 -3.14113 -3.14079 0.00046 -0.00089 3.14105 3.14108 -0.00017 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000102 0.000020 0.009418 0.001962 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.077705e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 1 2 2 3 3 4 4 5 5 5 6 6 7 7 8 8 9 9 9 10 10 11 11 12 12 12 13 13 14 14 15 16 17 20 20 20 21 21 22 22 23 23 24 24 25 25 26 18 20 10 13 11 34 14 36 10 15 16 16 17 15 19 18 19 19 39 40 11 27 12 28 13 29 30 14 31 32 33 17 35 18 21 37 38 22 23 24 41 25 42 26 43 26 44 45 1.8066 1.9228 1.4632 1.5212 1.4424 1.0228 1.4615 0.9927 1.477 1.3941 1.4142 1.3417 1.4082 1.3653 1.3745 1.359 1.3797 1.3748 1.0161 1.0159 1.5596 1.1098 1.5405 1.1127 1.5424 1.1036 1.1028 1.5365 1.1033 1.112 1.1038 1.4275 1.0859 1.4213 1.5086 1.1003 1.1002 1.4193 1.4192 1.4123 1.0967 1.4125 1.0967 1.4146 1.0957 1.4144 1.0957 1.0957 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A81 A82 18 10 11 14 10 10 15 16 15 18 19 19 39 2 2 2 5 5 11 3 3 3 10 10 12 11 11 11 13 13 29 2 2 2 12 12 14 4 4 4 13 13 32 5 5 7 5 5 6 6 6 15 1 1 8 7 7 8 1 1 1 21 21 37 20 20 22 21 21 24 21 21 25 22 22 26 23 23 26 24 24 25 1 2 3 4 5 5 5 6 7 8 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 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 20 13 34 36 15 16 16 17 19 19 39 40 40 5 11 27 11 27 27 10 12 28 12 28 28 13 29 30 29 30 30 12 14 31 14 31 31 13 32 33 32 33 33 7 17 17 6 35 35 15 18 18 8 17 17 8 9 9 21 37 38 37 38 38 22 23 23 24 41 41 25 42 42 26 43 43 26 44 44 25 45 45 99.8844 108.2542 104.8427 107.1498 125.7418 127.7736 106.2317 104.4085 112.7903 119.2174 120.3225 118.6223 121.0552 108.6096 106.7206 109.8766 113.2117 109.0678 109.3046 113.2648 111.7551 111.7455 101.3037 107.8004 110.4559 104.0513 108.3953 111.7849 111.4951 112.5428 108.484 105.4492 107.1 105.3454 114.6001 113.8791 109.7184 111.1326 111.2564 105.4968 109.9674 109.9864 108.8896 128.3586 105.5981 126.0429 113.085 121.1889 125.7249 110.6685 133.4584 115.8731 120.212 119.9397 119.8483 126.2259 117.6281 116.1459 108.9817 106.1889 106.0026 113.1282 113.1853 108.879 120.5353 120.6282 118.8363 120.6377 119.4188 119.9432 120.6343 119.4321 119.9335 120.0935 119.8766 120.0299 120.0914 119.8679 120.0407 119.7062 120.1508 120.143 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D115 D116 D117 D118 D119 D120 20 20 18 18 18 13 13 13 10 10 10 34 34 34 36 36 36 15 15 15 16 16 16 10 10 16 16 10 10 15 15 17 17 16 16 19 19 15 15 19 19 18 18 39 39 40 40 2 2 2 5 5 5 27 27 27 3 3 3 10 10 10 28 28 28 11 11 11 29 29 29 30 30 30 2 2 2 12 12 12 31 31 31 5 5 7 7 6 6 15 15 1 1 37 37 38 38 20 20 23 23 20 20 22 22 21 21 41 41 21 21 42 42 22 22 43 43 23 23 44 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 17 17 17 17 20 20 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 18 18 20 20 20 10 10 10 13 13 13 11 11 11 14 14 14 10 10 10 10 10 10 15 15 15 15 16 16 16 16 16 16 17 17 15 15 19 19 18 18 19 19 19 19 19 19 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 8 17 21 37 38 5 11 27 12 14 31 10 12 28 13 32 33 2 11 27 2 11 27 7 17 7 17 6 35 6 35 5 35 15 18 5 17 8 9 1 17 7 9 7 8 7 8 3 12 28 3 12 28 3 12 28 13 29 30 13 29 30 13 29 30 2 14 31 2 14 31 2 14 31 4 32 33 4 32 33 4 32 33 6 18 6 18 1 8 1 8 22 23 22 23 22 23 24 41 24 41 25 42 25 42 26 43 26 43 26 44 26 44 25 45 25 45 24 45 24 -0.0267 179.9665 -177.5679 60.2652 -55.4422 -139.8535 -17.4834 100.9188 -6.1954 116.2765 -126.9493 64.7775 178.4364 -57.2106 -51.2522 71.649 -170.4243 163.2011 44.8602 -77.0653 -23.3856 -141.7265 96.348 -4.4679 175.3355 -179.0492 0.7541 -175.4036 4.9779 -0.9682 179.4133 0.7245 -179.6775 -0.2145 179.7899 -179.9334 0.3009 0.0896 -179.9993 179.9101 -0.0831 -0.1942 179.8936 0.0055 179.9256 179.9897 -0.0902 153.7625 33.9367 -82.0714 -86.8062 153.368 37.3599 34.9868 -84.8391 159.1529 -157.7907 -39.0205 80.4993 -36.8967 81.8735 -158.6067 77.138 -164.0918 -44.5721 27.5076 -90.0118 142.5071 -89.1196 153.361 25.8799 148.713 31.1937 -96.2875 54.9277 -68.7124 171.3756 171.5031 47.863 -72.049 -58.9251 177.4348 57.5229 -0.3568 179.6396 179.4525 -0.551 0.4151 -179.5918 -179.5803 0.4128 89.567 -90.5276 -152.5596 27.3458 -28.1089 151.7965 179.6504 -0.5297 -0.2566 179.5633 -179.656 0.4622 0.251 -179.6309 0.1103 -179.8892 -179.7087 0.2919 -0.0989 179.8786 179.7823 -0.2402 0.046 -179.9748 -179.9545 0.0246 -0.0517 179.9692 179.9709 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 354.27859999999976 AuxInfo=1/0/N:26,24,25,22,23,12,14,20,16,21,13,11,17,15,18,10,19,9,6,7,8,5,4,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,9.3,10.3,13.3,14.3,15.3,17.3,19.2,20.2,21.2/rA:45SOOONN2N2N2NCCCCCC3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s2s5;s3s10;s11;s2s12;s4s13;s5s7;s5s6;s6s15;s1s8s17;s7s8s9;s1;s20;s21;s21;s22;s23;s24s25;s10;s11;s12;s12;s13;s14;s14;s3;s16;s4;s20;s20;s9;s9;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.208413 0.000000 7.766220 3.424770 0.000000 8.479347 3.123159 5.887296 0.000000 4.987497 2.344712 3.477348 4.643910 0.000000 3.279641 4.132060 5.722750 5.436121 2.302411 0.000000 4.607963 4.477585 3.364037 6.808590 2.499507 3.650836 0.000000 2.676435 6.433370 5.840455 8.322538 4.120133 3.764077 2.487459 0.000000 5.038208 6.807748 4.959625 9.015936 4.845297 5.503386 2.366750 2.366967 0.000000 6.441344 1.426929 2.428698 4.309213 1.482865 3.732830 3.131784 5.270475 5.435892 0.000000 7.037027 2.421291 1.424253 4.624717 2.520323 4.708840 3.146954 5.475228 5.126896 1.565433 0.000000 8.214599 2.396937 2.390591 3.761891 3.569140 5.608867 4.646935 6.879165 6.589962 2.447338 1.533988 0.000000 8.053096 1.466276 3.533445 2.427641 3.341457 5.079369 5.165059 7.185357 7.361356 2.381406 2.437581 1.531698 0.000000 7.713447 2.433375 4.654661 1.429734 3.672049 4.809577 5.582473 7.221438 7.719703 3.293620 3.331233 2.573345 1.536456 0.000000 4.047123 3.687756 3.774182 5.855285 1.397232 2.334099 1.370898 2.748841 3.566908 2.563778 3.096444 4.428474 4.537162 4.772342 0.000000 4.561316 2.822424 4.866306 4.376615 1.441339 1.332736 3.616946 4.530511 5.815780 2.628946 3.780846 4.518033 3.847971 3.753609 2.269044 0.000000 2.726905 4.548305 5.207123 6.248763 2.268648 1.406230 2.501674 2.398383 4.122335 3.714754 4.403830 5.586015 5.438697 5.349736 1.447469 2.191048 0.000000 1.739458 5.906426 6.067230 7.561756 3.582329 2.591497 2.868535 1.347262 3.597894 4.951539 5.435327 6.716849 6.737464 6.613325 2.430307 3.587885 1.411177 0.000000 3.977620 5.793413 4.611879 7.948518 3.650555 4.119468 1.382308 1.404007 1.386461 4.486079 4.463650 5.938036 6.468496 6.730992 2.291898 4.488099 2.738894 2.364333 0.000000 1.823099 8.696498 8.685246 10.096461 6.386261 4.998722 5.348080 2.912329 4.925833 7.757926 8.149046 9.434202 9.489669 9.211812 5.216460 6.212012 4.154604 2.809101 4.299981 0.000000 2.620463 9.817649 10.084733 10.979311 7.565857 5.880668 6.774404 4.382837 6.408569 8.992974 9.466493 10.687108 10.620078 10.215715 6.505935 7.177795 5.297525 4.077178 5.779642 1.491855 0.000000 3.404285 10.418925 10.769376 11.230388 8.243102 6.488852 7.547456 5.218695 7.185687 9.677806 10.045239 11.162135 11.080715 10.502230 7.238549 7.785620 6.010357 4.870900 6.582369 2.510952 1.404463 0.000000 3.398863 10.484559 10.878657 11.774680 8.256593 6.496060 7.565847 5.233635 7.243269 9.681311 10.312452 11.565324 11.417848 11.088106 7.254066 7.792583 6.023666 4.882718 6.606921 2.510967 1.404461 2.428126 0.000000 4.574236 11.578048 12.108361 12.232764 9.455206 7.558526 8.897924 6.579262 8.565515 10.912262 11.343948 12.420278 12.253205 11.603559 8.519366 8.875438 7.229751 6.157914 7.956185 3.793300 2.426581 1.397089 2.798149 0.000000 4.570205 11.636950 12.205366 12.732754 9.466923 7.564674 8.913487 6.591095 8.613753 10.915352 11.580513 12.782744 12.557964 12.134771 8.532510 8.881507 7.240777 6.167237 7.976461 3.793326 2.426593 2.798151 1.397109 2.420698 0.000000 5.059697 12.146795 12.773852 12.949688 10.014484 8.045674 9.511289 7.171267 9.202837 11.483871 12.055851 13.180514 12.948399 12.376278 9.101134 9.378403 7.775778 6.716417 8.572735 4.295818 2.803968 2.423850 2.423849 1.398596 1.398577 0.000000 6.836438 2.042142 2.490661 5.150844 2.140686 4.265705 3.370925 5.551237 5.557363 1.117961 2.258505 3.154323 3.156195 4.273826 3.000054 3.230040 4.173434 5.327824 4.698720 8.085269 9.343314 10.157365 9.911361 11.390345 11.172194 11.858653 0.000000 6.427691 3.163150 2.079785 4.930096 2.572780 4.451598 2.682513 4.805465 4.483327 2.248304 1.110895 2.219046 3.095613 3.534033 2.748111 3.775437 3.965148 4.838373 3.838990 7.436928 8.758161 9.249718 9.703804 10.565945 10.964459 11.358762 3.063769 0.000000 9.131294 2.963805 2.376380 4.457737 4.363643 6.523290 5.278524 7.645222 7.115768 3.032580 2.171648 1.112250 2.197216 3.469176 5.210493 5.385223 6.461561 7.575292 6.592138 10.306586 11.600418 12.135887 12.439764 13.412047 13.686781 14.141193 3.404866 3.026938 0.000000 8.509408 3.322750 3.018677 3.926270 4.240552 6.092819 5.073402 7.165569 6.809351 3.359270 2.200370 1.102558 2.213268 2.684215 4.936150 5.120077 6.018277 7.052452 6.247052 9.656237 10.893162 11.247878 11.871193 12.505423 13.067204 13.362636 4.166795 2.410719 1.762511 0.000000 9.027187 2.025304 4.179081 2.488130 4.251578 5.943589 6.142693 8.212927 8.351561 3.170941 3.331168 2.228552 1.112940 2.196326 5.516479 4.654230 6.406749 7.740760 7.477329 10.508292 11.617985 12.099369 12.363767 13.246345 13.487529 13.902885 3.686473 4.120160 2.409905 2.882097 0.000000 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4.225217 4.877569 4.033056 4.326858 3.277240 1.085898 3.233156 4.620908 5.529213 7.253366 8.296690 8.908404 8.948229 10.039803 10.075293 10.580838 3.417412 4.238100 5.425937 5.735285 4.555465 4.264486 5.420268 5.125638 0.000000 8.039417 2.342278 5.673152 0.992733 3.963179 4.876859 6.178933 7.744511 8.446470 3.634882 4.249249 3.982384 2.565096 1.994273 5.222581 3.743486 5.655802 7.007802 7.352854 9.684784 10.769234 11.152677 11.620410 12.304650 12.730686 13.051818 4.433674 4.135611 4.737102 4.474459 2.886515 2.451320 2.867095 5.999603 3.062361 0.000000 2.467350 8.830666 7.836899 10.680414 6.443745 5.333385 5.145087 2.762669 4.459427 7.715850 8.101906 9.627636 9.944247 10.305539 5.198310 6.444273 4.346900 2.978062 4.011885 1.100342 2.188722 3.435034 2.723212 4.616944 4.114531 4.890628 7.867760 7.819599 10.038359 10.187906 10.827785 9.581286 11.275389 6.834095 7.435146 9.974540 0.000000 2.464609 8.708585 7.713221 10.195345 6.389761 5.308854 5.072348 2.687619 4.376776 7.677620 7.848219 9.359024 9.672572 9.791306 5.138236 6.411431 4.303990 2.929737 3.933466 1.100248 2.189344 2.725223 3.434002 4.115467 4.616166 4.890585 8.063705 7.334704 9.932133 9.764330 10.652164 8.933961 10.699908 6.738142 7.409399 9.584160 1.790185 0.000000 6.023628 6.699668 3.677517 8.805081 4.996639 6.054785 2.548045 3.271826 1.016129 5.293815 4.699791 6.054953 7.122086 7.765012 3.892131 6.129712 4.731093 4.430959 2.081600 5.866237 7.336287 8.100559 8.173340 9.483323 9.545849 10.137451 5.350695 4.658639 6.237622 6.316953 8.005698 7.102641 8.408530 2.814244 7.119947 8.477319 5.457755 5.375379 0.000000 5.073207 7.734633 5.217021 9.754440 5.677538 6.071489 3.270217 2.493649 1.015933 6.358221 6.014632 7.479986 8.360175 8.870681 4.344128 6.519735 4.663431 3.849379 2.064032 4.455417 5.845043 6.610777 6.672931 7.952360 8.004378 8.572704 6.477095 5.808182 7.766235 7.785746 9.292211 8.113914 9.607972 4.249847 7.589864 9.324853 4.008546 3.927484 1.769099 0.000000 3.639860 10.287148 9.816268 11.279850 8.115077 6.598955 7.250460 5.024939 6.782500 9.490266 9.716012 11.146573 11.248805 11.090079 7.060305 7.817962 5.996477 4.835504 6.269670 2.746068 2.178552 1.096667 3.437431 2.177912 3.920303 3.442434 10.024154 9.042405 11.856332 11.488132 12.240265 10.180609 11.982547 8.904113 8.660331 10.676061 3.756762 2.518141 7.748078 6.333680 0.000000 3.660790 10.552229 10.057035 12.338323 8.232190 6.666083 7.379663 5.126100 6.908323 9.578156 10.218185 11.698893 11.823486 12.182714 7.177345 7.901564 6.085529 4.917586 6.391170 2.748199 2.178693 3.437582 1.096720 3.920351 2.178045 3.442436 9.651413 9.988912 12.081261 12.357502 12.623406 11.533977 13.214726 9.084811 8.733917 11.529516 2.514490 3.755101 7.882794 6.448384 4.343327 0.000000 5.582505 12.509426 12.273962 13.370611 10.371092 8.604503 9.668665 7.381690 9.173652 11.794935 12.133056 13.545466 13.541147 13.328882 9.388862 9.892532 8.204637 7.086457 8.682098 4.717782 3.450167 2.176362 3.919291 1.095659 3.440337 2.180093 12.303060 11.467059 14.260357 13.914760 14.498895 12.445852 14.236964 11.357610 10.634020 12.727061 5.566544 4.816988 10.156203 8.645928 2.505448 5.016005 0.000000 5.595784 12.728041 12.467360 14.275188 10.462656 8.655591 9.765848 7.450891 9.267241 11.865444 12.538898 14.003601 14.022219 14.251298 9.476956 9.958258 8.269611 7.142485 8.770259 4.718965 3.450199 3.919303 2.176466 3.440435 1.095663 2.180084 12.000633 12.227730 14.447781 14.641141 14.823620 13.575874 15.289066 11.499804 10.693482 13.451110 4.815450 5.565172 10.259540 8.730571 5.015960 2.505385 4.347582 0.000000 6.346178 13.592540 13.431018 14.738811 11.380723 9.478345 10.725811 8.351210 10.210321 12.832064 13.372349 14.819742 14.785536 14.761926 10.405744 10.817608 9.146150 8.008951 9.712243 5.449086 3.940541 3.442587 3.442606 2.181430 2.181219 1.095707 13.164911 12.866957 15.416518 15.331094 15.664961 13.979301 15.747860 12.476601 11.527971 13.986703 5.966722 5.966593 11.222026 9.641089 4.347926 4.347864 2.513254 2.513164 0.000000 0.4764641 0.0693745 0.0637368 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= 277 277 277 279 279 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 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= 19701 NPrTT= 100283 LenC2= 14948 LenP2D= 45387. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 1.16D-03 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 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= 275 275 275 276 276 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1554.71654076325 -1554.74763862577 -0.031097862519 -1555.04904262708 -0.301404001314 -1555.04425696171 0.004785665375 -1555.11497428731 -0.070717325605 -1555.11979438877 -0.004820101457 -1555.12035367689 -0.000559288125 -1555.12042023174 -0.000066554844 -1555.12043087332 -0.000010641585 -1555.12036922487 0.000061648456 -1555.12037366589 -0.000004441022 -1555.12037193411 0.000001731776 -1555.12037410933 -0.000002175214 -1555.12037416587 -0.000000056541 -1555.12037416645 -0.000000000583 -1555.12037416655 -0.000000000100 -1555.12037416652 0.000000000026 -1555.12037417 17 1.549433266849e+03 -8.412842674325e+03 2.924884675835e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 303220 IEndB= 303220 NGot= 402653184 MDV= 402460547 LenX= 402460547 LenY= 402366470 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -4.25237004e-01 -1.71296990e+00 -2.07857383e-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 16 8 8 8 7 7 7 7 7 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 -0.001137109 0.034844821 0.007125439 0.003228662 0.008605766 0.017318359 0.006082157 -0.028291897 0.002011361 0.007490237 0.026066095 0.000858180 -0.014275486 0.004093922 -0.000034689 -0.008468953 0.005154539 -0.000551912 -0.001312278 -0.000536722 -0.000895469 0.015928937 -0.024175879 -0.004029167 -0.001575172 0.007183209 0.008047521 -0.011051900 0.004119356 0.002773048 -0.001557325 0.000179983 0.003645901 0.011422904 -0.004029782 -0.003108273 0.006146203 0.002406855 -0.008521056 0.007650528 -0.003191117 -0.009800298 -0.012431518 0.002844654 0.000107183 0.006132588 -0.020806472 -0.002184328 0.025429707 -0.002812521 0.002935891 0.013914968 -0.006014223 0.001107597 -0.003963556 0.009720635 -0.001378154 -0.005936755 -0.028015000 -0.006383306 -0.004594258 -0.008173760 -0.002161817 0.002652858 -0.000429235 -0.004060356 0.001597664 -0.001985448 0.004147253 -0.003210130 0.005093012 -0.009410227 -0.005672511 0.001508933 0.009450177 -0.008457624 0.005540287 -0.000076662 -0.003584241 -0.003911108 -0.010328895 -0.000237812 0.007458771 0.004166350 -0.007220215 0.001252688 0.002716509 -0.002112251 0.002189663 -0.000289952 -0.002412736 0.000686678 -0.011512490 -0.002878697 -0.006969359 -0.001251625 -0.001707961 -0.005045862 0.002717059 -0.002268504 0.001122684 0.000992719 0.000063930 0.002005871 0.000841447 -0.001803498 0.002000256 0.006122608 0.001029227 0.005203465 0.000103675 0.000902392 0.004951826 0.002352669 0.009763400 -0.002279110 -0.000776755 -0.008397201 0.001123452 -0.002652365 0.003137156 -0.001279543 -0.003606974 0.002207463 -0.002657505 0.003616597 -0.001574258 0.001962963 -0.003895342 -0.002611321 0.000528264 0.003808229 -0.004327709 0.002755894 -0.000055657 0.034844821 0.008185552 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1555.15000795549 -1555.15004576769 -0.000037812196 -1555.15004530840 0.000000459289 -1555.15004603210 -0.000000723704 -1555.15004605636 -0.000000024256 -1555.15004607538 -0.000000019023 -1555.15004607579 -0.000000000412 -1555.15004607602 -0.000000000221 -1555.15004607601 0.000000000005 -1555.15004608 9 1.548722971205e+03 -8.367243907112e+03 2.902277592435e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 303220 IEndB= 303220 NGot= 402653184 MDV= 402460547 LenX= 402460547 LenY= 402366470 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. Fock matrices will be formed incrementally for 20 cycles. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V -88.103074 -18.793185 -18.759039 -18.744933 -14.078039 -14.033966 -14.026983 -14.015073 -14.009414 -10.028926 -10.009857 -9.995061 -9.991988 -9.974745 -9.970387 -9.968683 -9.952113 -9.946947 -9.936217 -9.926301 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 45 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|45 H 1S|2S 0.74110 1.22725 0.97911 1.00637 1.09284 0.85936 1.78839 1.79722 1.80826 0.21235 0.21096 0.20942 0.57188 0.68542 0.82371 0.28500 0.55297 0.85375 1.13241 0.85933 0.94399 0.92692 1.03607 1.10791 1.25748 0.26446 0.36383 0.42095 1.13232 0.85946 0.94188 0.91163 1.11704 1.00895 1.32253 0.30632 0.31191 0.52421 1.13236 0.85948 0.94837 0.90342 1.19494 1.03376 1.20675 0.40112 0.34081 0.41404 1.15921 0.83094 0.83031 0.71373 0.97613 0.99101 1.11971 0.09481 0.10464 0.39180 1.15985 0.83022 0.89247 0.77571 0.98432 1.02854 0.88208 0.02045 0.19757 0.27334 1.15954 0.83057 0.85968 0.75667 1.04038 0.97597 0.97060 0.21208 0.09127 0.32352 1.15961 0.83047 0.87066 0.74264 1.07391 0.95759 0.93492 0.18415 -0.00505 0.30546 1.15905 0.83137 0.82140 0.72462 1.00486 0.96928 1.18499 0.18688 0.20254 0.50622 1.17450 0.81403 0.75341 0.56025 0.73056 0.80829 0.97931 0.01743 0.06023 0.14046 1.17442 0.81409 0.74007 0.55089 0.89789 0.75913 0.89756 0.10172 0.06154 0.13982 1.17424 0.81417 0.72360 0.65974 0.87139 0.86950 0.94467 0.10370 0.08382 0.27240 1.17452 0.81401 0.74997 0.55440 0.78443 0.89242 0.84719 0.09983 0.05572 0.09791 1.17441 0.81421 0.74595 0.59807 0.96703 0.72725 0.89511 0.24093 0.05243 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0.26375 0.50938 0.23779 0.51018 0.24731 0.51652 0.22720 0.51376 0.29383 0.51430 0.26312 0.45120 0.16982 0.50903 0.20745 0.48275 0.16516 0.50829 0.20486 0.50761 0.20396 0.48895 0.17686 0.48767 0.17624 0.51550 0.24685 0.51551 0.24684 0.51577 0.25569 0.51577 0.25567 0.51563 0.25351 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 S O O O N N N N N 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 0.294623 -0.313346 -0.436274 -0.435060 -0.212288 -0.044569 -0.220266 -0.054352 -0.591202 -0.038464 -0.137126 -0.517231 -0.070408 -0.321506 0.259052 -0.209394 0.090879 -0.359087 0.007246 -0.804064 0.475340 -0.376441 -0.377436 -0.220340 -0.220507 -0.234878 0.255533 0.221567 0.252832 0.242511 0.256277 0.192411 0.222580 0.378982 0.283522 0.352085 0.286842 0.288430 0.334185 0.336090 0.237652 0.237644 0.228541 0.228558 0.230854 0.00000 -6.24732693e-01 -1.81655442e+00 -4.15749069e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.5879 -4.6172 -1.0567 4.9957 -144.0427 -165.6778 -154.6291 -5.9725 1.8434 2.3154 10.7405 -10.8946 0.1541 -5.9725 1.8434 2.3154 -110.9985 -135.8944 -29.0156 -73.9226 -27.3889 6.1296 -11.4437 -17.7596 -10.6685 34.5536 -17007.3362 -2072.3117 -715.6738 -920.9083 7.1465 13.0797 116.5415 126.9090 -45.3680 -4069.6490 -2988.4665 -522.7173 10.3122 189.2165 -21.6848 0 -1555.1500461 5.758E-9 3.79E-5 7.9853289,-8.0998666,0.1145376,-4.4404048,1.370522,1.7214328 C01 [X(C17H19N5O3S1)] -0.6247327 -1.8165544 -0.4157491 @ 0.000101728 0.000003799 -0.000015821 -0.000022300 -0.000011043 -0.000040125 0.000092301 0.000059698 -0.000032060 0.000001933 -0.000030359 0.000021068 -0.000055900 -0.000075239 -0.000047922 0.000023253 -0.000026884 -0.000058946 -0.000091919 -0.000011282 0.000042625 0.000023711 -0.000035234 -0.000009490 -0.000039837 0.000035682 0.000069332 0.000060077 0.000041064 -0.000063473 -0.000074841 -0.000122133 0.000080979 -0.000014689 0.000075583 -0.000060515 -0.000049992 -0.000025024 0.000000326 0.000032619 0.000048285 -0.000005506 0.000047955 0.000031062 0.000040519 -0.000018744 0.000023821 0.000052057 0.000041395 0.000065583 0.000003229 -0.000133559 0.000034829 0.000076124 0.000084860 0.000049335 -0.000083660 -0.000067372 -0.000046446 -0.000013899 0.000009735 0.000000454 0.000006905 -0.000001390 0.000018609 0.000000983 0.000006826 -0.000008626 -0.000009509 0.000009972 -0.000008039 -0.000009538 -0.000007569 0.000006943 -0.000002886 -0.000008860 0.000001532 0.000003902 -0.000004278 -0.000009927 0.000001019 -0.000001909 -0.000000544 0.000010835 0.000008206 -0.000020693 0.000039492 0.000019549 -0.000019384 0.000042467 0.000034909 0.000003631 -0.000013145 -0.000017169 -0.000015520 -0.000003396 -0.000020096 -0.000012503 0.000003188 -0.000030204 0.000019728 0.000006261 0.000010103 -0.000004326 -0.000014964 0.000005926 0.000017949 -0.000039792 0.000018761 0.000014356 0.000009493 0.000007548 -0.000016429 0.000012167 0.000007930 -0.000023029 0.000002859 0.000012709 -0.000026150 0.000009571 0.000003198 -0.000010730 -0.000006415 0.000002706 0.000003579 0.000006528 -0.000002316 -0.000005588 -0.000009112 -0.000000861 0.000006935 0.000003668 -0.000004105 0.000002678 -0.000005428 354.27859999999976 AuxInfo=1/0/N:26,24,25,22,23,12,14,20,16,21,13,11,17,15,18,10,19,9,6,7,8,5,4,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,9.3,10.3,13.3,14.3,15.3,17.3,19.2,20.2,21.2/rA:45SOOONN2N2N2NCCCCCC3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s2s5;s3s10;s11;s2s12;s4s13;s5s7;s5s6;s6s15;s1s8s17;s7s8s9;s1;s20;s21;s21;s22;s23;s24s25;s10;s11;s12;s12;s13;s14;s14;s3;s16;s4;s20;s20;s9;s9;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2067 CBGUSER 000266057 EM64L-G09RevD.01 4-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C17H19N5O3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 354.27859999999976 0 1 AuxInfo=1/0/N:26,24,25,22,23,12,14,20,16,21,13,11,17,15,18,10,19,9,6,7,8,5,4,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,9.3,10.3,13.3,14.3,15.3,17.3,19.2,20.2,21.2/rA:45SOOONN2N2N2NCCCCCC3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s2s5;s3s10;s11;s2s12;s4s13;s5s7;s5s6;s6s15;s1s8s17;s7s8s9;s1;s20;s21;s21;s22;s23;s24s25;s10;s11;s12;s12;s13;s14;s14;s3;s16;s4;s20;s20;s9;s9;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31278.inp" -scrdir="/scratch/" chk=000266057-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000266057 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 32 16 16 16 14 14 14 14 14 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 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 2 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000139 0.000040 0.043954 0.012319 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.148009e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2361.0933313589 306 712 306 98 98 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 0 354.27859999999976 AuxInfo=1/0/N:26,24,25,22,23,12,14,20,16,21,13,11,17,15,18,10,19,9,6,7,8,5,4,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,9.3,10.3,13.3,14.3,15.3,17.3,19.2,20.2,21.2/rA:45SOOONN2N2N2NCCCCCC3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s2s5;s3s10;s11;s2s12;s4s13;s5s7;s5s6;s6s15;s1s8s17;s7s8s9;s1;s20;s21;s21;s22;s23;s24s25;s10;s11;s12;s12;s13;s14;s14;s3;s16;s4;s20;s20;s9;s9;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.306637 0.000000 7.290227 3.681747 0.000000 8.802091 2.828093 5.835632 0.000000 5.040583 2.387824 3.278744 4.629842 0.000000 3.336071 4.184997 5.431772 5.727323 2.299554 0.000000 4.662922 4.473525 2.719860 6.657028 2.483933 3.647597 0.000000 2.753433 6.432769 5.153019 8.342800 4.094806 3.774363 2.456472 0.000000 5.085144 6.784213 4.207508 8.857326 4.817839 5.498409 2.351965 2.337795 0.000000 6.486846 1.463211 2.508013 4.110167 1.476964 3.721916 3.108026 5.229755 5.394100 0.000000 7.110842 2.426200 1.442445 4.405917 2.535648 4.763245 3.052908 5.403064 5.016505 1.559601 0.000000 8.537030 2.437851 2.470036 3.863509 3.709737 5.916661 4.585113 6.940076 6.476776 2.397382 1.540525 0.000000 8.512427 1.521161 3.707592 2.473065 3.598682 5.527636 5.226694 7.382197 7.376447 2.418531 2.430266 1.542448 0.000000 8.676641 2.459537 4.656171 1.461493 4.210448 5.767475 5.853251 7.773696 7.940390 3.435941 3.274077 2.590984 1.536516 0.000000 4.098740 3.716931 3.325285 5.838874 1.394111 2.332368 1.365284 2.722613 3.548251 2.555482 3.079026 4.529651 4.756276 5.293598 0.000000 4.621545 2.867731 4.686503 4.600560 1.414177 1.341691 3.584509 4.513425 5.779345 2.596179 3.816920 4.782580 4.262885 4.621812 2.246244 0.000000 2.801183 4.572847 4.750577 6.390175 2.247550 1.408241 2.489013 2.406108 4.113877 3.685956 4.404409 5.787494 5.770393 6.114546 1.427487 2.173381 0.000000 1.806584 5.933529 5.499603 7.704259 3.569488 2.599311 2.856394 1.358977 3.588003 4.929138 5.420859 6.897119 7.051493 7.358151 2.414196 3.582014 1.421251 0.000000 4.037308 5.789617 3.905456 7.854643 3.633828 4.124234 1.374486 1.379715 1.374771 4.456601 4.375805 5.908887 6.568557 7.090439 2.281890 4.464158 2.739962 2.362393 0.000000 1.922834 8.779998 8.042451 10.377726 6.424284 5.099088 5.330408 2.910924 4.850905 7.773918 8.147026 9.655976 9.875111 10.075469 5.232618 6.293479 4.227383 2.855460 4.265367 0.000000 2.803575 10.044902 9.526621 11.489638 7.728013 6.139048 6.814790 4.414591 6.320354 9.127227 9.567303 11.056620 11.182509 11.302377 6.618822 7.419435 5.487297 4.206415 5.772865 1.508557 0.000000 3.594219 10.670568 10.246935 11.821027 8.433789 6.793116 7.592490 5.251383 7.100748 9.843635 10.191686 11.648950 11.730835 11.673067 7.369802 8.073729 6.227157 5.014320 6.575783 2.542779 1.419282 0.000000 3.605703 10.814810 10.377245 12.401243 8.497021 6.829403 7.661986 5.305933 7.168644 9.891053 10.464059 11.949472 12.044225 12.270198 7.432810 8.118921 6.275180 5.058703 6.641121 2.543909 1.419228 2.443683 0.000000 4.796890 11.932830 11.644627 12.990497 9.727322 7.957052 8.983622 6.637780 8.481552 11.159363 11.559684 13.002697 13.023828 12.924740 8.711765 9.266815 7.512795 6.345451 7.973422 3.842401 2.460036 1.412266 2.823637 0.000000 4.805627 12.062259 11.759770 13.521295 9.782398 7.988192 9.042679 6.681253 8.538749 11.201408 11.800951 13.273057 13.307248 13.467194 8.765348 9.306371 7.552830 6.380774 8.027645 3.843317 2.460135 2.823645 1.412482 2.446368 0.000000 5.304752 12.582253 12.342944 13.798765 10.343541 8.497831 9.635797 7.256134 9.124453 11.786264 12.305549 13.763159 13.764778 13.773669 9.339771 9.831725 8.101986 6.935964 8.616748 4.353381 2.844834 2.449273 2.449312 1.414580 1.414440 0.000000 6.848007 2.115890 2.609602 4.927489 2.117587 4.206793 3.362624 5.499799 5.513552 1.109840 2.192839 2.839108 3.019284 4.293418 2.982011 3.151242 4.113185 5.280207 4.671892 8.069769 9.438816 10.283141 10.080163 11.593436 11.413741 12.114945 0.000000 6.718926 2.839453 2.123237 4.248849 2.615073 4.547425 2.999026 5.100762 4.867659 2.175222 1.112738 2.193076 2.817679 3.121821 2.973165 3.756373 4.153871 5.094045 4.182524 7.733031 9.116503 9.607822 10.121227 10.969470 11.422481 11.811475 3.071083 0.000000 9.103752 2.947860 2.566008 4.655883 4.228990 6.500652 4.961023 7.392749 6.752101 2.792569 2.159647 1.103571 2.201014 3.501470 5.018399 5.346841 6.333474 7.421605 6.285579 10.176527 11.606469 12.297074 12.419340 13.659910 13.770368 14.349799 2.796856 3.077532 0.000000 9.143337 3.370255 2.926258 4.138991 4.544643 6.679788 5.139418 7.447744 6.809988 3.375099 2.202363 1.102807 2.213500 2.709247 5.225173 5.614432 6.478132 7.499057 6.376450 10.168065 11.569940 12.071817 12.545332 13.433570 13.861269 14.275340 3.897216 2.466573 1.790459 0.000000 9.380359 2.102282 4.470467 2.721772 4.411295 6.276872 6.135725 8.317190 8.296157 3.162291 3.350824 2.230321 1.103336 2.173064 5.642632 4.956816 6.628869 7.950953 7.498812 10.796951 12.092744 12.683472 12.892633 13.960113 14.150760 14.652355 3.475896 3.884181 2.436545 2.845613 0.000000 7.985127 2.772914 4.354271 2.133257 3.874939 5.327705 5.254442 7.038147 7.226945 3.372301 2.994860 2.763595 2.182714 1.111966 4.751936 4.344605 5.533907 6.672984 6.393405 9.295813 10.516813 10.817972 11.556576 12.078744 12.745331 12.988853 4.382823 2.480571 3.831444 2.750685 3.094691 0.000000 9.701805 3.427394 5.201007 2.053406 5.243278 6.857714 6.700034 8.689192 8.672866 4.354762 3.941456 2.945980 2.176866 1.103834 6.270028 5.721440 7.151631 8.354635 7.930971 11.042429 12.281621 12.611662 13.285793 13.868836 14.485366 14.759802 5.130784 3.805863 3.752752 2.705866 2.494772 1.802682 0.000000 6.408916 4.045441 1.022776 6.279643 2.975159 4.889763 1.763102 4.161288 3.234567 2.684694 1.970422 3.321184 4.366288 5.205766 2.622224 4.368409 4.014119 4.604315 2.890458 7.063844 8.557144 9.304987 9.402546 10.705221 10.790408 11.385212 2.809806 2.327946 3.519238 3.797244 5.202590 4.760128 5.866803 0.000000 5.495747 2.612574 5.270037 4.010026 2.183936 2.163493 4.573923 5.595769 6.824964 2.892495 4.225216 4.877568 4.033056 4.326858 3.277240 1.085897 3.233155 4.620907 5.529213 7.253366 8.296690 8.908404 8.948229 10.039803 10.075293 10.580837 3.417412 4.238100 5.425937 5.735285 4.555465 4.264486 5.420269 5.125638 0.000000 8.039417 2.342278 5.673152 0.992734 3.963179 4.876858 6.178933 7.744510 8.446469 3.634882 4.249248 3.982383 2.565097 1.994273 5.222581 3.743485 5.655802 7.007802 7.352854 9.684784 10.769234 11.152677 11.620410 12.304650 12.730685 13.051817 4.433674 4.135611 4.737103 4.474459 2.886516 2.451320 2.867095 5.999603 3.062361 0.000000 2.467351 8.830666 7.836899 10.680414 6.443746 5.333386 5.145087 2.762670 4.459426 7.715850 8.101906 9.627636 9.944246 10.305539 5.198310 6.444273 4.346901 2.978063 4.011885 1.100342 2.188722 3.435034 2.723212 4.616944 4.114531 4.890628 7.867760 7.819599 10.038359 10.187906 10.827785 9.581286 11.275389 6.834095 7.435146 9.974541 0.000000 2.464608 8.708585 7.713221 10.195345 6.389761 5.308854 5.072348 2.687620 4.376776 7.677620 7.848219 9.359024 9.672572 9.791306 5.138236 6.411432 4.303990 2.929737 3.933466 1.100248 2.189344 2.725223 3.434001 4.115467 4.616165 4.890584 8.063706 7.334705 9.932133 9.764330 10.652164 8.933961 10.699908 6.738143 7.409399 9.584159 1.790184 0.000000 6.023628 6.699668 3.677517 8.805081 4.996639 6.054785 2.548045 3.271825 1.016130 5.293815 4.699791 6.054953 7.122086 7.765012 3.892131 6.129713 4.731093 4.430959 2.081600 5.866238 7.336287 8.100559 8.173340 9.483323 9.545849 10.137451 5.350695 4.658638 6.237622 6.316953 8.005698 7.102641 8.408530 2.814244 7.119946 8.477319 5.457755 5.375379 0.000000 5.073207 7.734632 5.217021 9.754440 5.677538 6.071488 3.270217 2.493648 1.015933 6.358221 6.014632 7.479986 8.360175 8.870681 4.344127 6.519735 4.663431 3.849378 2.064031 4.455417 5.845042 6.610777 6.672931 7.952360 8.004377 8.572704 6.477095 5.808181 7.766235 7.785746 9.292210 8.113914 9.607972 4.249847 7.589864 9.324852 4.008546 3.927483 1.769099 0.000000 3.639859 10.287148 9.816268 11.279849 8.115077 6.598955 7.250460 5.024939 6.782500 9.490267 9.716012 11.146573 11.248805 11.090079 7.060305 7.817962 5.996477 4.835504 6.269670 2.746067 2.178552 1.096667 3.437430 2.177912 3.920303 3.442434 10.024155 9.042405 11.856332 11.488131 12.240264 10.180609 11.982547 8.904113 8.660331 10.676060 3.756762 2.518141 7.748078 6.333680 0.000000 3.660790 10.552228 10.057035 12.338322 8.232190 6.666083 7.379663 5.126100 6.908322 9.578156 10.218185 11.698893 11.823485 12.182713 7.177344 7.901564 6.085529 4.917586 6.391170 2.748199 2.178693 3.437582 1.096720 3.920352 2.178045 3.442436 9.651413 9.988912 12.081261 12.357502 12.623406 11.533977 13.214726 9.084812 8.733917 11.529515 2.514490 3.755101 7.882794 6.448383 4.343327 0.000000 5.582505 12.509426 12.273962 13.370610 10.371092 8.604503 9.668665 7.381690 9.173652 11.794935 12.133056 13.545466 13.541147 13.328882 9.388862 9.892533 8.204637 7.086457 8.682098 4.717782 3.450167 2.176362 3.919292 1.095660 3.440337 2.180092 12.303060 11.467059 14.260357 13.914759 14.498895 12.445852 14.236964 11.357610 10.634020 12.727061 5.566544 4.816988 10.156203 8.645928 2.505448 5.016006 0.000000 5.595784 12.728041 12.467361 14.275188 10.462657 8.655591 9.765848 7.450892 9.267241 11.865444 12.538899 14.003601 14.022219 14.251298 9.476956 9.958259 8.269611 7.142485 8.770259 4.718965 3.450199 3.919303 2.176466 3.440436 1.095663 2.180085 12.000634 12.227730 14.447782 14.641142 14.823620 13.575875 15.289067 11.499805 10.693482 13.451110 4.815450 5.565172 10.259540 8.730571 5.015960 2.505385 4.347583 0.000000 6.346177 13.592540 13.431018 14.738811 11.380724 9.478346 10.725811 8.351211 10.210321 12.832064 13.372349 14.819742 14.785536 14.761926 10.405744 10.817608 9.146151 8.008952 9.712243 5.449085 3.940541 3.442587 3.442606 2.181430 2.181219 1.095707 13.164912 12.866957 15.416518 15.331094 15.664961 13.979301 15.747860 12.476602 11.527970 13.986703 5.966722 5.966593 11.222026 9.641089 4.347926 4.347864 2.513255 2.513164 0.000000 C17H19N5O3S 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 0 354.27859999999976 AuxInfo=1/0/N:26,24,25,22,23,12,14,20,16,21,13,11,17,15,18,10,19,9,6,7,8,5,4,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,9.3,10.3,13.3,14.3,15.3,17.3,19.2,20.2,21.2/rA:45SOOONN2N2N2NCCCCCC3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s2s5;s3s10;s11;s2s12;s4s13;s5s7;s5s6;s6s15;s1s8s17;s7s8s9;s1;s20;s21;s21;s22;s23;s24s25;s10;s11;s12;s12;s13;s14;s14;s3;s16;s4;s20;s20;s9;s9;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4764641 0.0693745 0.0637368 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= 19701 NPrTT= 100283 LenC2= 14948 LenP2D= 45387. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 1.16D-03 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 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= 274 275 276 276 276 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1554.76373853738 -1554.77630503314 -0.012566495768 -1555.07758058759 -0.301275554448 -1555.09506792400 -0.017487336406 -1555.14371012796 -0.048642203963 -1555.14952041823 -0.005810290272 -1555.14999961936 -0.000479201128 -1555.15004375286 -0.000044133500 -1555.15005498241 -0.000011229552 -1555.15006626731 -0.000011284894 -1555.15007039214 -0.000004124833 -1555.15006895201 0.000001440132 -1555.15007079078 -0.000001838776 -1555.15007083237 -0.000000041582 -1555.15007083311 -0.000000000742 -1555.15007083321 -0.000000000098 -1555.15007083320 0.000000000007 -1555.15007083 17 1.548722807774e+03 -8.367243578510e+03 2.902277368543e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 303724 IEndB= 303724 NGot= 402653184 MDV= 402460043 LenX= 402460043 LenY= 402365966 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. Fock matrices will be formed incrementally for 20 cycles. 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= 402652424 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 630000000 NMat= 138 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 138 NMatS0= 138 NMatT0= 0 NMatD0= 138 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 2.04D-14 1.00D-09 XBig12= 7.00D+02 1.68D+01. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 2.04D-14 1.00D-09 XBig12= 2.12D+02 3.01D+00. 135 vectors produced by pass 2 Test12= 2.04D-14 1.00D-09 XBig12= 8.41D-01 8.25D-02. 135 vectors produced by pass 3 Test12= 2.04D-14 1.00D-09 XBig12= 7.88D-04 2.39D-03. 108 vectors produced by pass 4 Test12= 2.04D-14 1.00D-09 XBig12= 1.60D-07 3.22D-05. 18 vectors produced by pass 5 Test12= 2.04D-14 1.00D-09 XBig12= 2.52D-11 6.28D-07. 3 vectors produced by pass 6 Test12= 2.04D-14 1.00D-09 XBig12= 3.50D-15 4.11D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 669 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 263.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 397.721 15.427 227.202 -3.605 7.946 166.886 612.054 34.070 466.312 -12.077 31.255 315.663 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6902.400S Sun Mar 4 12:21:09 2018 -88.10307 -18.79319 -18.75904 -18.74494 -14.07804 -14.03397 -14.02698 -14.01508 -14.00942 -10.02893 -10.00986 -9.99506 -9.99199 -9.97475 -9.97039 -9.96868 -9.95211 -9.94695 -9.93622 -9.92630 -9.91777 -9.91279 -9.91269 -9.91255 -9.91236 -9.91226 -7.70389 -5.72701 -5.72154 -5.71398 -0.98338 -0.95874 -0.93174 -0.92713 -0.92100 -0.85227 -0.84515 -0.82292 -0.78681 -0.74009 -0.73324 -0.71216 -0.70051 -0.68038 -0.68008 -0.63786 -0.62543 -0.60470 -0.59495 -0.57237 -0.55375 -0.55264 -0.54185 -0.53080 -0.51893 -0.50088 -0.48511 -0.47949 -0.46675 -0.46081 -0.45652 -0.45127 -0.43413 -0.43134 -0.42351 -0.41697 -0.41510 -0.40783 -0.39664 -0.39290 -0.39142 -0.37995 -0.37460 -0.36983 -0.36759 -0.36414 -0.35525 -0.33082 -0.32929 -0.32400 -0.31485 -0.31021 -0.30610 -0.30446 -0.30042 -0.28470 -0.28188 -0.27030 -0.25301 -0.24482 -0.24053 -0.23295 -0.22762 -0.22047 -0.21953 -0.21846 -0.21296 -0.19848 -0.08046 -0.05619 -0.04439 -0.04277 -0.01623 -0.00281 0.00879 0.03629 0.04642 0.05098 0.06161 0.07343 0.08243 0.08500 0.09023 0.09366 0.09788 0.10180 0.10423 0.11714 0.12457 0.12691 0.12740 0.13343 0.13484 0.13605 0.14228 0.14834 0.14942 0.15227 0.15750 0.16016 0.16626 0.17166 0.17994 0.19032 0.19558 0.20275 0.20919 0.20995 0.21894 0.22556 0.22707 0.23135 0.23918 0.24291 0.24678 0.24755 0.25474 0.25977 0.26116 0.27586 0.27948 0.28568 0.28722 0.29825 0.29932 0.30099 0.31040 0.31920 0.32216 0.32415 0.32988 0.33085 0.33304 0.33842 0.34158 0.34760 0.35589 0.35696 0.35923 0.36464 0.36700 0.37109 0.37642 0.38266 0.38822 0.39283 0.39507 0.40093 0.40699 0.41743 0.42130 0.42617 0.42937 0.43232 0.43835 0.43927 0.44638 0.45819 0.46284 0.46808 0.46974 0.48826 0.49424 0.49949 0.50420 0.52810 0.53050 0.54845 0.55238 0.56159 0.57110 0.59946 0.60317 0.60728 0.60755 0.61993 0.62212 0.63142 0.63852 0.65494 0.66358 0.66528 0.67460 0.69845 0.72193 0.72423 0.72730 0.73459 0.74923 0.76918 0.77782 0.78865 0.80007 0.81256 0.83110 0.83792 0.85303 0.85836 0.88420 0.89200 0.90180 0.90543 0.90984 0.91347 0.92464 0.93434 0.94239 0.96153 0.97291 0.98790 0.99357 1.01282 1.02366 1.02869 1.03603 1.04743 1.05491 1.07689 1.08153 1.10008 1.10975 1.11552 1.12071 1.14023 1.14980 1.15827 1.16290 1.18002 1.20448 1.21792 1.23378 1.24650 1.25404 1.29359 1.31607 1.32093 1.33327 1.36865 1.43198 1.45632 1.47171 1.48049 1.53183 1.64568 1.75299 1.79353 5.12372 5.14940 5.26464 7.46210 22.31907 22.34453 22.42761 22.43611 22.48543 22.49456 22.51896 22.54536 22.56376 22.58664 22.59893 22.60975 22.63985 22.65879 22.66174 22.72055 22.76923 31.43881 31.47979 31.51943 31.53378 31.55530 41.48564 41.54020 41.57139 191.72081 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 S O O O N N N N N 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 0.294649 -0.313334 -0.436253 -0.435065 -0.212314 -0.044574 -0.220225 -0.054338 -0.591162 -0.038455 -0.137178 -0.517235 -0.070483 -0.321449 0.259060 -0.209401 0.090878 -0.359137 0.007199 -0.804063 0.475286 -0.376421 -0.377413 -0.220358 -0.220502 -0.234872 0.255549 0.221574 0.252844 0.242519 0.256292 0.192398 0.222574 0.378975 0.283533 0.352081 0.286845 0.288436 0.334185 0.336092 0.237646 0.237651 0.228552 0.228559 0.230854 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 26 S O O O N N N N N C C C C C C C C C C C C C C C C C 0.294649 -0.313334 -0.057278 -0.082983 -0.212314 -0.044574 -0.220225 -0.054338 0.079116 0.217095 0.084396 -0.021872 0.185809 0.093524 0.259060 0.074132 0.090878 -0.359137 0.007199 -0.228782 0.475286 -0.138775 -0.139762 0.008194 0.008057 -0.004018 0.00000 -6.11778921e-01 1.82950186e+00 3.76504093e-01 3.97721085e+02 1.54270118e+01 2.27202188e+02 -3.60497524e+00 7.94562917e+00 1.66886311e+02 -1.5824 -0.0016 -0.0011 0.0013 4.1664 8.2587 14.8505 23.7356 32.1187 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 14.5633 23.5860 32.0293 33.0741 38.8718 51.4776 81.9093 93.8596 101.3213 124.1320 131.7082 139.1805 160.7545 179.1281 230.2783 235.1082 241.9518 255.5276 290.5615 324.3915 328.1480 340.9882 353.7251 395.1108 402.6454 427.9129 428.8825 448.0517 459.9770 473.3599 486.5858 501.9890 510.2990 552.6492 556.6897 590.1530 611.3179 617.1683 623.0024 633.2819 660.1285 683.4876 702.2293 709.9718 761.7512 776.2255 776.7251 785.0699 809.6817 818.1655 826.9752 852.5273 859.0316 876.6765 886.7968 894.1079 925.6517 926.9559 958.5936 967.4919 977.8248 984.3942 989.8790 997.3487 1005.8510 1026.6356 1027.0802 1044.7429 1067.6266 1073.8025 1078.3513 1108.9065 1115.8520 1123.9340 1165.1490 1173.5696 1179.4480 1188.1258 1193.4657 1203.5871 1218.8093 1243.2676 1244.9057 1255.3603 1282.7350 1292.8184 1297.7503 1304.4647 1318.1445 1325.1503 1329.6726 1336.6486 1351.1844 1362.0768 1384.7340 1384.7641 1386.0277 1433.4717 1440.4539 1444.0679 1460.9404 1466.5493 1471.7298 1484.3626 1510.8250 1527.2132 1558.9218 1593.5855 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