Gaussian 09 GINC-KIMIK2081 CBGUSER 000114813 EM64L-G09RevD.01 22-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 316.18099999999976 0 1 AuxInfo=1/0/N:9,10,11,12,13,14,17,18,19,20,15,16,21,22,23,24,7,8,1,2,3,4,5,6/E:(1,2)(3,4)(5,6)(7,8,9,10)(11,12)(13,14,15,16)(17,18)(19,20)(21,22,23,24)/CRV:11.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1,21.1,22.1,23.1,24.1/rA:44O1O1O1O1O1O1NNCCCCCCC3C3CCCCC3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s9;s10;s11;s12;s1s7s13;s2s8s14;;s17;;s19;s3s7s17;s4s7s18;s5s8s19;s6s8s20;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s17;s17;s18;s18;s19;s19;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27355.inp" -scrdir="/scratch/" chk=000114813.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000114813 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 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 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 3 4 5 6 7 7 7 8 8 8 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 17 17 17 17 18 18 18 19 19 19 19 20 20 20 15 16 21 22 23 24 15 21 22 16 23 24 10 11 25 26 12 27 28 13 29 30 14 31 32 15 33 34 16 35 36 18 21 37 38 22 39 40 20 23 41 42 24 43 44 1.2331 1.2331 1.2243 1.2235 1.2243 1.2234 1.4049 1.3868 1.3948 1.405 1.3868 1.3948 1.5305 1.5316 1.0967 1.0966 1.5319 1.0966 1.0967 1.5255 1.0976 1.0977 1.5254 1.0976 1.0977 1.5081 1.0951 1.0954 1.508 1.0953 1.0954 1.5123 1.4996 1.0932 1.0947 1.5007 1.0933 1.0947 1.5124 1.4997 1.0931 1.0947 1.5008 1.0932 1.0946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A83 A84 15 15 21 16 16 23 10 10 10 11 11 25 9 9 9 12 12 27 9 9 9 13 13 29 10 10 10 14 14 31 11 11 11 15 15 33 12 12 12 16 16 35 1 1 7 2 2 8 18 18 18 21 21 37 17 17 17 22 22 39 20 20 20 23 23 41 19 19 19 24 24 43 3 3 7 4 4 7 5 5 8 6 6 8 7 7 7 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 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 21 22 22 23 24 24 11 25 26 25 26 26 12 27 28 27 28 28 13 29 30 29 30 30 14 31 32 31 32 32 15 33 34 33 34 34 16 35 36 35 36 36 7 13 13 8 14 14 21 37 38 37 38 38 22 39 40 39 40 40 23 41 42 41 42 42 24 43 44 43 44 44 7 17 17 7 18 18 8 19 19 8 20 20 121.2379 127.1187 111.6245 121.2377 127.1141 111.6296 111.251 109.7004 109.6182 109.6075 109.3776 107.1966 111.2439 109.719 109.6027 109.5961 109.3899 107.2001 112.5341 109.3692 108.7849 109.5223 109.829 106.624 112.5423 109.2374 108.921 109.5489 109.7828 106.6309 111.0081 108.9465 109.3426 109.1447 108.8947 109.4858 111.0028 108.9478 109.3373 109.0484 109.0 109.4857 124.0918 119.8811 115.8956 124.085 119.8846 115.8992 104.4141 111.7626 111.388 110.8782 108.7833 109.4961 104.4751 111.7058 111.4532 110.8667 108.7723 109.4546 104.415 111.7635 111.3872 110.8678 108.7821 109.506 104.473 111.7038 111.4464 110.8735 108.7669 109.4636 128.2318 123.2436 108.517 129.0229 122.9895 107.9873 128.2349 123.2453 108.5121 129.0241 122.9854 107.9902 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D122 D123 21 21 22 22 15 15 22 22 15 15 21 21 23 23 24 24 16 16 24 24 16 16 23 23 11 11 11 25 25 25 26 26 26 10 10 10 25 25 25 26 26 26 9 9 9 27 27 27 28 28 28 9 9 9 29 29 29 30 30 30 10 10 10 31 31 31 32 32 32 11 11 33 33 34 34 12 12 35 35 36 36 21 21 21 37 37 37 38 38 38 18 18 37 37 38 38 17 17 39 39 40 40 23 23 23 41 41 41 42 42 42 20 20 41 41 42 42 19 19 43 43 44 44 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 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 13 13 13 13 13 13 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 15 15 15 15 21 21 21 21 22 22 22 22 16 16 16 16 23 23 23 23 24 24 24 24 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 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 21 21 21 21 21 21 22 22 22 22 22 22 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 24 24 24 24 24 24 1 13 1 13 3 17 3 17 4 18 4 18 2 14 2 14 5 19 5 19 6 20 6 20 12 27 28 12 27 28 12 27 28 13 29 30 13 29 30 13 29 30 14 31 32 14 31 32 14 31 32 15 33 34 15 33 34 15 33 34 16 35 36 16 35 36 16 35 36 1 7 1 7 1 7 2 8 2 8 2 8 22 39 40 22 39 40 22 39 40 3 7 3 7 3 7 4 7 4 7 4 7 24 43 44 24 43 44 24 43 44 5 8 5 8 5 8 6 8 6 8 6 8 1.7158 -174.0979 179.9999 4.1863 -4.2027 174.8089 177.269 -3.7194 -6.2328 173.967 172.1891 -7.6111 1.7081 -174.1092 -179.9972 4.1855 -4.1965 174.8104 177.2663 -3.7268 -6.2385 173.9679 172.193 -7.6006 178.3782 -60.1824 57.2761 -60.1759 61.2634 178.7219 57.2766 178.7159 -63.8256 -178.7923 -56.8298 59.267 59.7076 -178.3299 -62.2331 -57.5498 64.4127 -179.4905 -178.7294 -56.8206 59.2876 59.7596 -178.3317 -62.2235 -57.5026 64.4061 -179.4857 -177.5714 62.2127 -57.4097 60.5528 -59.6631 -179.2854 -56.2243 -176.4402 63.9374 -179.2602 60.6456 -58.9743 59.0078 -61.0864 179.2937 -57.7665 -177.8607 62.5194 3.9986 -179.9996 124.0967 -59.9014 -116.4289 59.5729 3.9908 179.9957 124.0251 -59.9699 -116.4951 59.5099 -16.9498 -136.8645 100.3435 -136.8711 103.2142 -19.5778 100.2894 -19.6253 -142.4173 -167.7258 13.2025 -47.2119 133.7164 73.2533 -105.8184 -164.3654 15.4495 -43.8889 135.926 76.5108 -103.6743 -16.9447 -136.8652 100.3376 -136.8545 103.225 -19.5723 100.2931 -19.6274 -142.4246 -167.7289 13.2038 -47.2188 133.7139 73.2513 -105.816 -164.3685 15.4403 -43.8921 135.9167 76.5194 -103.6718 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 262 264 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= 17020 NPrTT= 87300 LenC2= 11751 LenP2D= 36691. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 1.53D-03 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 Using GEDIIS/GDIIS optimizer. local minimum Step number 31 out of a maximum of 262 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00046 0.00217 0.00262 0.00321 0.00348 0.00363 0.00422 0.00490 0.00645 0.00679 0.00737 0.01280 0.01353 0.01579 0.01658 0.01752 0.01865 0.02163 0.02848 0.02914 0.03291 0.03507 0.03526 0.03587 0.03705 0.04014 0.04074 0.04109 0.04338 0.04624 0.04770 0.04814 0.04825 0.04843 0.04874 0.05129 0.05274 0.05479 0.05497 0.05594 0.05830 0.08239 0.08262 0.08351 0.08356 0.08522 0.08801 0.08831 0.08847 0.08929 0.09286 0.09444 0.09620 0.11306 0.11322 0.12146 0.12184 0.12214 0.12270 0.12783 0.13069 0.19721 0.21618 0.21828 0.21867 0.21891 0.22087 0.22439 0.22677 0.22874 0.23876 0.24308 0.24763 0.24855 0.24987 0.25008 0.25064 0.25368 0.25391 0.28245 0.29261 0.29331 0.29470 0.29824 0.29952 0.30030 0.30840 0.30928 0.31078 0.31413 0.31543 0.32163 0.32368 0.33740 0.33817 0.33939 0.33955 0.33992 0.34050 0.34053 0.34062 0.34088 0.34151 0.34229 0.34259 0.34278 0.34285 0.34292 0.34338 0.34416 0.34451 0.34469 0.34492 0.36030 0.39560 0.43509 0.44327 0.45366 0.46643 0.50287 0.87753 0.89783 0.91296 0.93397 0.93856 0.94397 RFO step: Lambda=-2.68250832D-08. 1 2 0.00094838 0.00000048 0.00000022 0.00000012 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 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 A83 A84 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 D122 D123 2.35475 2.35474 2.34870 2.36477 2.34871 2.36478 2.78500 2.73891 2.70751 2.78501 2.73882 2.70745 2.91949 2.91804 2.09726 2.09795 2.91804 2.09726 2.09796 2.90998 2.09177 2.09187 2.90997 2.09176 2.09188 2.86543 2.09843 2.09439 2.86541 2.09842 2.09442 2.91211 2.89575 2.08356 2.08646 2.89321 2.08423 2.08623 2.91209 2.89578 2.08362 2.08640 2.89322 2.08429 2.08617 2.13830 2.19002 1.95348 2.13836 2.18985 1.95357 1.96692 1.90633 1.90535 1.91365 1.91332 1.85487 1.96701 1.90631 1.90532 1.91361 1.91333 1.85485 1.95402 1.91918 1.91865 1.91307 1.90629 1.84969 1.95393 1.91924 1.91866 1.91308 1.90629 1.84971 1.96945 1.93838 1.94761 1.88280 1.89022 1.82873 1.96957 1.93838 1.94754 1.88275 1.89007 1.82886 2.07600 2.18676 2.02013 2.07604 2.18686 2.01999 1.85034 1.98584 1.97075 1.89947 1.88815 1.86658 1.85063 1.98565 1.97365 1.89518 1.89117 1.86480 1.85043 1.98550 1.97117 1.89906 1.88848 1.86651 1.85068 1.98531 1.97402 1.89479 1.89152 1.86476 2.18863 2.21491 1.87906 2.19464 2.19989 1.88851 2.18861 2.21493 1.87908 2.19460 2.19994 1.88850 -0.61416 2.50251 2.46610 -0.70041 -0.14346 3.03293 3.05197 -0.05483 0.05343 -3.07057 3.13927 0.01527 -0.61545 2.50143 2.46462 -0.70169 -0.14182 3.03411 3.05379 -0.05347 0.05493 -3.06939 3.14060 0.01628 3.13149 -1.02022 1.00108 -1.02022 1.11125 3.13256 1.00114 3.13261 -1.12927 3.13712 -1.01497 1.01504 1.00978 3.14087 -1.11231 -1.02022 1.11088 3.14088 3.13727 -1.01483 1.01524 1.00992 3.14101 -1.11211 -1.02003 1.11106 3.14112 3.13004 1.01342 -1.02006 0.99546 -1.12117 3.12854 -1.02396 -3.14059 1.10912 3.13137 1.01472 -1.01888 0.99677 -1.11988 3.12970 -1.02269 -3.13933 1.11025 0.01058 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0.00012 0.00014 0.00015 0.00013 0.00018 0.00017 0.00010 0.00015 0.00014 0.00012 0.00017 0.00016 0.00029 0.00032 0.00026 0.00027 0.00029 0.00024 0.00025 0.00028 0.00023 0.00004 0.00014 0.00014 -0.00001 0.00009 0.00009 0.00000 0.00010 0.00010 -0.00027 -0.00008 0.00000 -0.00029 -0.00011 -0.00002 -0.00024 -0.00005 0.00003 0.00052 0.00042 0.00047 0.00037 0.00047 0.00038 0.00058 0.00111 0.00044 0.00097 0.00038 0.00091 0.00062 0.00061 0.00064 0.00069 0.00068 0.00071 0.00075 0.00075 0.00078 -0.00047 -0.00051 -0.00058 -0.00061 -0.00064 -0.00067 -0.00027 -0.00052 -0.00025 -0.00049 -0.00032 -0.00057 0.00035 0.00036 0.00039 0.00041 0.00042 0.00045 0.00047 0.00048 0.00051 -0.00013 -0.00035 -0.00021 -0.00043 -0.00026 -0.00047 -0.00018 -0.00024 -0.00018 -0.00024 -0.00025 -0.00030 0.00002 0.00002 -0.00002 -0.00006 -0.00002 -0.00007 -0.00013 -0.00006 0.00009 -0.00006 -0.00001 0.00016 -0.00003 -0.00003 -0.00001 0.00000 -0.00002 -0.00001 0.00000 -0.00001 -0.00002 0.00003 0.00000 -0.00002 0.00002 -0.00002 0.00005 -0.00001 -0.00005 0.00009 -0.00004 0.00003 -0.00006 -0.00001 -0.00001 -0.00007 0.00000 0.00000 0.00001 -0.00005 -0.00001 -0.00001 -0.00007 0.00000 -0.00001 0.00011 -0.00013 0.00001 0.00006 -0.00001 -0.00005 0.00001 0.00003 -0.00002 0.00001 -0.00001 -0.00002 -0.00004 0.00004 -0.00001 0.00003 -0.00002 0.00001 0.00003 0.00002 -0.00003 0.00001 -0.00002 -0.00001 0.00010 -0.00002 -0.00002 -0.00001 -0.00002 -0.00003 0.00015 -0.00007 -0.00004 -0.00022 0.00009 0.00009 0.00006 -0.00012 0.00008 -0.00027 0.00027 -0.00003 0.00004 0.00007 -0.00011 0.00002 0.00006 -0.00010 0.00002 -0.00008 0.00006 -0.00002 0.00006 -0.00004 0.00001 0.00002 0.00003 -0.00003 0.00006 -0.00009 0.00001 -0.00006 0.00004 0.00004 0.00000 -0.00003 0.00002 -0.00001 0.00005 0.00002 0.00001 -0.00008 0.00000 0.00002 0.00000 -0.00009 0.00012 -0.00003 0.00005 -0.00010 0.00004 -0.00003 0.00003 0.00000 -0.00065 -0.00069 -0.00078 -0.00082 0.00006 -0.00020 0.00018 -0.00008 0.00044 0.00027 0.00033 0.00016 -0.00015 -0.00080 -0.00029 -0.00095 -0.00049 -0.00005 -0.00037 0.00008 -0.00019 0.00021 -0.00031 0.00008 0.00008 0.00011 0.00014 0.00011 0.00015 0.00017 0.00010 0.00013 0.00015 0.00016 0.00021 0.00020 0.00012 0.00016 0.00015 0.00014 0.00018 0.00017 0.00030 0.00033 0.00027 0.00026 0.00029 0.00023 0.00024 0.00028 0.00022 0.00037 0.00061 0.00057 0.00032 0.00055 0.00052 0.00034 0.00057 0.00053 -0.00016 0.00024 0.00030 -0.00019 0.00020 0.00026 -0.00013 0.00026 0.00032 0.00010 0.00014 -0.00005 -0.00001 -0.00002 0.00002 0.00002 0.00073 -0.00028 0.00042 -0.00032 0.00038 0.00011 0.00014 0.00021 0.00017 0.00020 0.00027 0.00024 0.00026 0.00034 -0.00029 -0.00003 -0.00039 -0.00013 -0.00041 -0.00014 -0.00033 -0.00016 -0.00032 -0.00015 -0.00041 -0.00024 0.00025 0.00021 0.00030 0.00022 0.00019 0.00027 0.00027 0.00024 0.00032 0.00025 -0.00020 0.00021 -0.00024 0.00020 -0.00025 0.00019 -0.00021 0.00020 -0.00020 0.00012 -0.00028 2.35477 2.35476 2.34868 2.36471 2.34870 2.36471 2.78487 2.73886 2.70760 2.78494 2.73880 2.70761 2.91947 2.91801 2.09726 2.09795 2.91801 2.09725 2.09796 2.90998 2.09175 2.09190 2.90998 2.09174 2.09190 2.86541 2.09848 2.09438 2.86536 2.09851 2.09437 2.91214 2.89570 2.08355 2.08646 2.89314 2.08423 2.08622 2.91210 2.89573 2.08361 2.08639 2.89314 2.08429 2.08616 2.13841 2.18989 1.95349 2.13841 2.18984 1.95352 1.96693 1.90636 1.90533 1.91366 1.91331 1.85486 1.96697 1.90635 1.90531 1.91364 1.91332 1.85486 1.95405 1.91920 1.91862 1.91308 1.90627 1.84968 1.95403 1.91922 1.91864 1.91307 1.90628 1.84967 1.96959 1.93831 1.94757 1.88258 1.89030 1.82881 1.96962 1.93826 1.94763 1.88248 1.89034 1.82883 2.07604 2.18683 2.02002 2.07606 2.18692 2.01989 1.85035 1.98576 1.97082 1.89946 1.88821 1.86654 1.85063 1.98567 1.97368 1.89515 1.89124 1.86471 1.85044 1.98544 1.97121 1.89910 1.88848 1.86648 1.85070 1.98530 1.97407 1.89481 1.89153 1.86467 2.18863 2.21493 1.87905 2.19455 2.20001 1.88848 2.18866 2.21482 1.87911 2.19457 2.19997 1.88849 -0.61482 2.50182 2.46531 -0.70123 -0.14340 3.03273 3.05214 -0.05491 0.05387 -3.07030 3.13960 0.01543 -0.61560 2.50062 2.46433 -0.70264 -0.14231 3.03407 3.05342 -0.05339 0.05474 -3.06918 3.14028 0.01637 3.13157 -1.02011 1.00122 -1.02010 1.11140 3.13273 1.00124 3.13274 -1.12912 3.13728 -1.01476 1.01523 1.00989 3.14103 -1.11216 -1.02008 1.11106 3.14105 3.13757 -1.01449 1.01551 1.01018 3.14130 -1.11188 -1.01978 1.11134 3.14134 3.13042 1.01402 -1.01949 0.99578 -1.12061 3.12905 -1.02363 -3.14002 1.10965 3.13121 1.01496 -1.01858 0.99658 -1.11967 3.12997 -1.02282 -3.13907 1.11057 0.01068 -3.10416 2.15840 -0.95644 -2.15443 1.01392 0.00996 -3.10443 2.15757 -0.95682 -2.15528 1.01352 -0.06076 -2.14238 2.00926 -2.14758 2.05398 -0.07756 2.00379 -0.07784 -2.20938 -3.03564 0.07074 -0.89315 2.21324 1.12898 -2.04782 -3.09417 0.02993 -0.95402 2.17008 1.06528 -2.09381 -0.05699 -2.13803 2.01364 -2.14324 2.05891 -0.07261 2.00816 -0.07288 -2.20440 -3.03869 0.06745 -0.89673 2.20941 1.12527 -2.05177 -3.09688 0.02697 -0.95733 2.16652 1.06190 -2.09743 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000035 0.000006 0.004846 0.000949 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.910585e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 2 3 4 5 6 7 7 7 8 8 8 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 17 17 17 17 18 18 18 19 19 19 19 20 20 20 15 16 21 22 23 24 15 21 22 16 23 24 10 11 25 26 12 27 28 13 29 30 14 31 32 15 33 34 16 35 36 18 21 37 38 22 39 40 20 23 41 42 24 43 44 1.2461 1.2461 1.2429 1.2514 1.2429 1.2514 1.4738 1.4494 1.4328 1.4738 1.4493 1.4327 1.5449 1.5442 1.1098 1.1102 1.5442 1.1098 1.1102 1.5399 1.1069 1.107 1.5399 1.1069 1.107 1.5163 1.1104 1.1083 1.5163 1.1104 1.1083 1.541 1.5324 1.1026 1.1041 1.531 1.1029 1.104 1.541 1.5324 1.1026 1.1041 1.531 1.103 1.104 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A83 A84 15 15 21 16 16 23 10 10 10 11 11 25 9 9 9 12 12 27 9 9 9 13 13 29 10 10 10 14 14 31 11 11 11 15 15 33 12 12 12 16 16 35 1 1 7 2 2 8 18 18 18 21 21 37 17 17 17 22 22 39 20 20 20 23 23 41 19 19 19 24 24 43 3 3 7 4 4 7 5 5 8 6 6 8 7 7 7 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 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 21 22 22 23 24 24 11 25 26 25 26 26 12 27 28 27 28 28 13 29 30 29 30 30 14 31 32 31 32 32 15 33 34 33 34 34 16 35 36 35 36 36 7 13 13 8 14 14 21 37 38 37 38 38 22 39 40 39 40 40 23 41 42 41 42 42 24 43 44 43 44 44 7 17 17 7 18 18 8 19 19 8 20 20 122.5155 125.4789 111.9259 122.5188 125.4694 111.9315 112.696 109.2248 109.1684 109.6442 109.6252 106.2765 112.7016 109.2235 109.1669 109.6417 109.626 106.2751 111.9572 109.9611 109.9306 109.6109 109.2224 105.9792 111.9522 109.9641 109.931 109.6116 109.2226 105.9804 112.841 111.061 111.5896 107.8765 108.3014 104.7784 112.8479 111.0611 111.5861 107.8736 108.2931 104.7859 118.946 125.292 115.7448 118.9482 125.298 115.7368 106.0166 113.7804 112.9159 108.8319 108.1827 106.9472 106.0332 113.7692 113.0816 108.5858 108.3563 106.8452 106.0216 113.7606 112.9397 108.8079 108.2022 106.9429 106.0362 113.75 113.1031 108.5633 108.3761 106.8428 125.3992 126.905 107.662 125.7438 126.0444 108.2034 125.3982 126.9059 107.6631 125.7414 126.0475 108.2029 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D121 D122 21 21 22 22 15 15 22 22 15 15 21 21 23 23 24 24 16 16 24 24 16 16 23 23 11 11 11 25 25 25 26 26 26 10 10 10 25 25 25 26 26 26 9 9 9 27 27 27 28 28 28 9 9 9 29 29 29 30 30 30 10 10 10 31 31 31 32 32 32 11 11 33 33 34 34 12 12 35 35 36 36 21 21 21 37 37 37 38 38 38 18 18 37 37 38 38 17 17 39 39 40 40 23 23 23 41 41 41 42 42 42 20 20 41 41 42 42 19 19 43 43 44 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 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 13 13 13 13 13 13 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 20 20 20 20 20 15 15 15 15 21 21 21 21 22 22 22 22 16 16 16 16 23 23 23 23 24 24 24 24 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 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 21 21 21 21 21 21 22 22 22 22 22 22 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 24 24 24 24 24 1 13 1 13 3 17 3 17 4 18 4 18 2 14 2 14 5 19 5 19 6 20 6 20 12 27 28 12 27 28 12 27 28 13 29 30 13 29 30 13 29 30 14 31 32 14 31 32 14 31 32 15 33 34 15 33 34 15 33 34 16 35 36 16 35 36 16 35 36 1 7 1 7 1 7 2 8 2 8 2 8 22 39 40 22 39 40 22 39 40 3 7 3 7 3 7 4 7 4 7 4 7 24 43 44 24 43 44 24 43 44 5 8 5 8 5 8 6 8 6 8 6 -35.1889 143.3835 141.2969 -40.1307 -8.2197 173.774 174.8647 -3.1415 3.0611 -175.9308 179.867 0.8751 -35.2625 143.3211 141.2123 -40.2041 -8.1254 173.8419 174.9691 -3.0636 3.147 -175.8631 179.943 0.9329 179.4213 -58.4545 57.3576 -58.454 63.6701 179.4822 57.3612 179.4853 -64.7026 179.7437 -58.1536 58.1572 57.8559 179.9585 -63.7306 -58.4542 63.6485 179.9593 179.7524 -58.1454 58.1688 57.8643 179.9665 -63.7194 -58.4432 63.659 179.9732 179.3383 58.0645 -58.4452 57.0356 -64.2383 179.252 -58.6689 -179.9427 63.5476 179.4143 58.1393 -58.3776 57.1107 -64.1642 179.3188 -58.5956 -179.8705 63.6126 0.6064 -177.8631 123.6703 -54.7992 -123.4388 58.0918 0.5693 -177.9121 123.6358 -54.8457 -123.4701 58.0485 -3.4875 -122.7573 115.1098 -123.057 117.6732 -4.4596 114.7951 -4.4747 -126.6076 -173.9129 4.0547 -51.1513 126.8163 64.7091 -117.3233 -177.2635 1.7245 -54.643 124.3451 61.0595 -119.9525 -3.2793 -122.5122 115.3562 -122.811 117.9561 -4.1755 115.0434 -4.1895 -126.3211 -174.1185 3.876 -51.391 126.6035 64.4621 -117.5434 -177.449 1.5572 -54.8622 124.144 60.836 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 316.18099999999976 AuxInfo=1/0/N:9,10,11,12,13,14,17,18,19,20,15,16,21,22,23,24,7,8,1,2,3,4,5,6/E:(1,2)(3,4)(5,6)(7,8,9,10)(11,12)(13,14,15,16)(17,18)(19,20)(21,22,23,24)/CRV:11.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1,21.1,22.1,23.1,24.1/rA:44O1O1O1O1O1O1NNCCCCCCC3C3CCCCC3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s9;s10;s11;s12;s1s7s13;s2s8s14;;s17;;s19;s3s7s17;s4s7s18;s5s8s19;s6s8s20;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s17;s17;s18;s18;s19;s19;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.192440 0.000000 2.724256 11.770050 0.000000 4.247004 9.335775 4.637187 0.000000 11.771363 2.724219 14.401887 12.051562 0.000000 9.337303 4.246909 12.053301 11.208595 4.637136 0.000000 2.331620 10.018690 2.350234 2.364571 12.720340 10.991057 0.000000 10.019542 2.331607 12.720592 10.989805 2.350230 2.364503 11.272199 0.000000 4.218089 5.063451 6.716516 4.852020 7.733882 6.365150 5.007905 6.295032 0.000000 5.062854 4.219642 7.732935 6.365266 6.718481 4.851727 6.294843 5.008630 1.530491 0.000000 2.694185 6.525256 5.260168 4.273656 9.147670 7.222729 3.787682 7.533339 1.531586 2.527331 0.000000 6.524514 2.694030 9.146196 7.222898 5.260024 4.273641 7.533125 3.787632 2.527471 1.531887 3.888948 0.000000 2.376502 7.556191 4.374774 2.781667 10.252916 8.693475 2.469607 8.825560 2.542380 3.895228 1.525498 5.069268 0.000000 7.556511 2.376475 10.252714 8.693462 4.374787 2.781667 8.825924 2.469659 3.895381 2.542711 5.069430 1.525448 6.397108 0.000000 1.233075 8.936355 2.884103 3.019828 11.600698 9.636495 1.404948 10.033357 3.873237 5.027204 2.500210 6.357359 1.508102 7.569485 0.000000 8.936391 1.233065 11.599932 9.635135 2.884171 3.019753 10.032802 1.405024 5.027227 3.873865 6.357312 2.500033 7.568826 1.508034 8.843541 0.000000 4.279139 12.278817 2.400146 3.545139 14.992461 13.316240 2.343702 13.599783 7.318883 8.629935 6.124122 9.846058 4.781005 11.158844 3.685638 12.345394 0.000000 4.652912 11.602651 3.551527 2.397584 14.326585 13.071010 2.343152 13.110961 6.837660 8.267006 5.872248 9.326456 4.384847 10.728850 3.714243 11.797788 1.512335 0.000000 12.281708 4.279193 14.994594 13.315887 2.400256 3.545116 13.601214 2.343743 8.631247 7.320954 9.848229 6.124117 11.160089 4.781109 12.347615 3.685777 15.928505 15.450392 0.000000 11.603165 4.652973 14.327228 13.068949 3.551656 2.397532 13.110632 2.343217 8.266310 6.837103 9.325161 5.872264 10.727401 4.384930 11.797763 3.714363 15.449244 15.081544 1.512385 0.000000 2.820296 11.312686 1.224312 3.486470 13.996826 12.021427 1.386800 12.463559 6.265318 7.457317 4.931317 8.772201 3.767049 10.000007 2.432679 11.264841 1.499599 2.380135 14.776173 14.214693 0.000000 3.630702 10.122160 3.487798 1.223460 12.846326 11.601577 1.394793 11.613640 5.340375 6.781109 4.427554 7.828042 2.916949 9.233435 2.506881 10.301542 2.381996 1.500713 13.952125 13.592649 2.300940 0.000000 11.314280 2.820233 13.997469 12.020157 1.224275 3.486454 12.463810 1.386799 7.458116 6.266958 8.773468 4.931207 10.000285 3.767082 11.265915 2.432741 14.774805 14.214792 1.499734 2.380296 13.689289 12.719991 0.000000 10.123117 3.630646 12.847223 11.600513 3.487808 1.223397 11.613974 1.394766 6.780839 5.340238 7.827568 4.427501 9.232816 2.916961 10.302177 2.506876 13.951425 13.593510 2.382043 1.500765 12.720327 12.104929 2.300987 0.000000 4.634412 5.020107 6.970651 4.733543 7.699793 6.771208 5.155780 6.470035 1.096719 2.162605 2.162380 2.768864 2.784888 4.195264 4.163843 5.155919 7.366963 6.828665 8.764963 8.549189 6.430766 5.338506 7.534597 7.083471 0.000000 4.694618 5.019587 7.042017 4.665539 7.708422 6.720972 5.157225 6.437186 1.096642 2.161498 2.159383 2.744437 2.764424 4.165042 4.174296 5.125344 7.421794 6.762788 8.774223 8.473741 6.478160 5.290858 7.530649 7.029066 1.765384 0.000000 5.008052 4.649600 7.686565 6.773751 6.987860 4.729630 6.463918 5.164698 2.162788 1.096647 2.769115 2.162447 4.195215 2.785484 5.149114 4.173592 8.756668 8.546138 7.379078 6.832511 7.524822 7.081733 6.444389 5.341116 2.502150 3.067905 0.000000 5.031616 4.683780 7.721249 6.718576 7.030526 4.668580 6.443546 5.150433 2.161343 1.096700 2.744166 2.159848 4.165096 2.764667 5.132717 4.166439 8.781357 8.477950 7.415573 6.757433 7.540079 7.031411 6.469312 5.287933 3.067714 2.516053 1.765412 0.000000 2.672128 6.812424 5.277693 4.813528 9.354076 7.073782 4.066950 7.601884 2.159999 2.737673 1.097616 4.156466 2.156615 5.159900 2.745809 6.515158 6.370708 6.199655 9.890972 9.238737 5.091698 4.835935 8.892658 7.764447 3.066326 2.514434 3.078289 2.496274 0.000000 2.565722 6.814078 5.175937 4.851664 9.351605 7.141660 4.047075 7.640546 2.152555 2.748126 1.097711 4.176540 2.160596 5.195460 2.716296 6.546387 6.289128 6.248348 9.895122 9.324264 5.017970 4.863789 8.904712 7.829900 2.494679 3.059093 2.534813 3.065142 1.760434 0.000000 6.817835 2.650398 9.360389 7.069869 5.259664 4.817706 7.604542 4.058253 2.735667 2.158552 4.154096 1.097586 5.157594 2.156889 6.518336 2.733632 9.892856 9.241483 6.360964 6.196266 8.896760 7.764764 5.078493 4.834094 3.076537 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9.687402 9.412582 6.959943 7.316528 10.403128 10.650459 5.265914 5.721503 11.931591 12.153028 0.000000 4.739045 13.435795 2.842307 4.348842 15.850016 14.318550 3.115193 14.592494 8.201868 9.518044 6.957925 10.773207 5.646242 12.068498 4.428159 13.318657 1.104110 2.217843 16.936107 16.462512 2.150143 3.191371 15.754612 14.977122 8.288297 8.289396 9.634958 9.626430 7.107549 7.107251 10.842347 10.849100 5.745064 5.737775 12.181541 12.194731 1.773251 0.000000 5.257192 12.578736 4.436649 2.784060 15.207704 13.823911 3.159164 13.990599 7.631572 9.072845 6.685562 10.124819 5.226636 11.528682 4.501269 12.631605 2.227394 1.102928 16.389682 15.973626 3.255345 2.153341 15.149574 14.452452 7.405478 7.731430 9.188063 9.446517 7.185142 6.835982 10.203941 9.965420 5.337928 4.857360 11.851966 11.654328 2.981349 2.416785 0.000000 5.472476 12.058285 4.335727 2.816729 14.580838 13.734192 3.128255 13.609902 7.277842 8.790432 6.501081 9.725469 4.963298 11.192465 4.505490 12.209425 2.219788 1.103984 15.982179 15.721522 3.195974 2.151138 14.658050 14.225665 7.136235 7.123206 9.117689 9.102923 6.917471 6.931949 9.614639 9.627661 4.699201 4.719576 11.468697 11.484635 2.419713 3.012560 1.772267 0.000000 13.056108 5.091144 15.359497 14.353407 2.778781 4.429783 14.343966 3.183272 9.365946 7.985303 10.511222 6.896866 11.864492 5.511975 13.031768 4.544316 16.660072 16.338315 1.102606 2.227034 15.396979 14.878177 2.157172 3.254575 9.684937 9.410590 8.152164 7.833763 10.399421 10.646232 6.958394 7.314234 11.929060 12.150962 5.261827 5.717646 17.094463 17.426810 16.993472 16.527173 0.000000 13.436531 4.741398 15.850235 14.322935 2.841196 4.351668 14.594483 3.116940 9.520102 8.203556 10.774827 6.960008 12.070556 5.647991 13.320213 4.430251 16.938529 16.465232 1.104077 2.218105 15.756044 14.980225 2.150386 3.193455 9.637308 9.628787 8.289674 8.290774 10.843656 10.850309 7.109906 7.109503 12.183390 12.197630 5.745870 5.739742 17.432083 17.703276 17.040650 16.634872 1.773203 0.000000 12.577413 5.254060 15.206223 13.823390 4.434496 2.784950 13.989351 3.157628 9.071490 7.630593 10.123588 6.684217 11.527242 5.226008 12.630294 4.499363 16.388596 15.972509 2.227176 1.102959 15.148288 14.451489 3.253637 2.153074 9.185844 9.445678 7.403950 7.731579 10.203530 9.963606 7.184419 6.833222 11.850555 11.652556 5.339081 4.856447 16.995112 17.036885 16.465561 16.295913 2.982476 2.416700 0.000000 12.058448 5.473992 14.581347 13.736358 4.338727 2.815795 13.610980 3.129820 8.791975 7.279287 9.726619 6.502788 11.193801 4.964961 12.210264 4.507146 15.983502 15.722886 2.220023 1.103954 14.658982 14.227226 3.198055 2.151377 9.118426 9.105596 7.136263 7.125706 9.616531 9.627545 6.920599 6.932331 11.470773 11.485686 4.702657 4.719220 16.531358 16.633481 16.298374 16.066265 2.419582 3.011583 1.772240 0.000000 0.7822736 0.0479695 0.0468646 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= 254 254 254 254 254 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 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 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 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= 17020 NPrTT= 87300 LenC2= 11583 LenP2D= 36096. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 1.63D-03 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 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= 253 253 254 254 254 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1180.30233236480 -1180.43516388808 -0.132831523278 -1180.87570411901 -0.440540230937 -1179.76219166963 1.113512449385 -1181.02640343741 -1.264211767776 -1181.10016270298 -0.073759265579 -1181.10193195860 -0.001769255611 -1181.10208465158 -0.000152692988 -1181.10212628410 -0.000041632519 -1181.10244089537 -0.000314611267 -1181.10243540390 0.000005491467 -1181.10244429481 -0.000008890907 -1181.10244500211 -0.000000707305 -1181.10244504368 -0.000000041562 -1181.10244504692 -0.000000003248 -1181.10244504708 -0.000000000155 -1181.10244504706 0.000000000017 -1181.10244505 17 1.177657222992e+03 -6.543646014210e+03 2.293784796366e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 257198 IEndB= 257198 NGot= 402653184 MDV= 402491307 LenX= 402491307 LenY= 402412466 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. 3.29667482e-04 6.13090565e-04 2.56344077e-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 8 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.009450314 -0.029211606 0.000971356 -0.009363870 0.029233084 0.001094489 -0.003071330 -0.035191082 -0.001997644 -0.033558156 0.026572067 0.001051394 0.003083196 0.035236775 -0.001962375 0.033614027 -0.026680388 0.000783852 -0.016161073 -0.008747832 0.002155545 0.016236535 0.008755365 0.002091061 0.003659065 -0.006637324 0.001347498 -0.003816744 0.006775500 0.000773643 -0.002900734 -0.000067831 -0.002067374 0.003003229 -0.000060626 -0.001483971 -0.007673738 -0.004754826 0.003896744 0.007711947 0.004644600 0.004076584 -0.038603441 0.013650287 -0.006745897 0.038463607 -0.013711880 -0.007350725 0.013195585 0.006368824 0.005212275 0.012505076 0.004967083 -0.005051041 -0.013095221 -0.006343688 0.005245856 -0.012526553 -0.004864182 -0.004964400 0.038951428 -0.007860625 -0.002442531 0.024092915 0.014827931 0.002457310 -0.038991626 0.007783407 -0.002170135 -0.024193067 -0.014765910 0.002575915 -0.000399085 0.005620217 -0.005857050 -0.000985430 0.006090468 0.005719596 0.000536939 -0.005824310 -0.005740938 0.000835582 -0.005896799 0.005853779 0.000003699 -0.004718803 0.003710238 0.000986951 -0.004851841 -0.003217436 -0.000167160 0.004815218 0.003578625 -0.000776304 0.004814653 -0.003396950 0.001146496 0.010570413 0.001353310 0.001850283 0.009675835 -0.001022440 -0.001061243 -0.010540749 0.001331596 -0.001954028 -0.009655151 -0.000959948 0.004611108 -0.006669331 -0.001680454 0.004452966 -0.002307059 -0.004890721 -0.001805027 0.008029984 0.001789449 0.001153750 0.004494071 0.005300589 -0.004651607 0.006678854 -0.001628467 -0.004473497 0.002325477 -0.004805080 0.001810738 -0.008052412 0.001758402 -0.001126501 -0.004515855 0.005306469 0.038991626 0.012165553 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1181.13978169104 -1181.13980575290 -0.000024061861 -1181.13980578078 -0.000000027878 -1181.13980582402 -0.000000043245 -1181.13980590588 -0.000000081862 -1181.13980590807 -0.000000002190 -1181.13980590838 -0.000000000313 -1181.13980590845 -0.000000000070 -1181.13980591 8 1.175701626693e+03 -6.458114249587e+03 2.252300813993e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 257198 IEndB= 257198 NGot= 402653184 MDV= 402491307 LenX= 402491307 LenY= 402412466 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.782747 -18.782743 -18.780605 -18.780589 -18.778623 -18.778611 -14.077655 -14.077650 -10.045203 -10.045201 -10.040813 -10.040811 -10.039188 -10.039183 -9.943495 -9.943495 -9.941782 -9.941780 -9.917128 -9.917119 -9.898501 -9.898499 -9.895666 -9.895582 -1.008095 -1.008091 -0.987515 -0.987513 -0.981049 -0.981046 -0.888886 -0.888872 -0.762764 -0.762324 -0.742003 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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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 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 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 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 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 1.13257 0.85909 0.98359 0.86128 1.34231 1.06471 0.95533 0.42287 0.18955 0.33786 1.13257 0.85909 0.98360 0.86126 1.34234 1.06485 0.95515 0.42285 0.18947 0.33788 1.13256 0.85911 0.98285 0.85124 1.30443 1.03916 1.02472 0.41484 0.25711 0.29231 1.13253 0.85915 0.97747 0.85826 1.21134 1.13159 1.03224 0.34484 0.34601 0.31165 1.13256 0.85911 0.98285 0.85125 1.30430 1.03954 1.02448 0.41484 0.25590 0.29355 1.13253 0.85915 0.97746 0.85826 1.21119 1.13229 1.03168 0.34464 0.34545 0.31245 1.15935 0.83082 0.83341 0.74036 0.98489 1.01821 1.05118 0.16381 0.19519 0.31353 1.15935 0.83082 0.83342 0.74027 0.98491 1.01744 1.05198 0.16379 0.19280 0.31597 1.17430 0.81422 0.72227 0.62625 0.85772 0.87926 0.91819 0.04762 0.13664 0.20043 1.17430 0.81422 0.72227 0.62624 0.85772 0.87927 0.91818 0.04760 0.13663 0.20042 1.17427 0.81423 0.72211 0.63097 0.84226 0.88816 0.93330 0.03347 0.10917 0.22373 1.17427 0.81423 0.72211 0.63096 0.84227 0.88816 0.93329 0.03345 0.10916 0.22377 1.17423 0.81414 0.72444 0.65716 0.85650 0.90115 0.93701 0.06134 0.13996 0.25113 1.17423 0.81414 0.72444 0.65715 0.85648 0.90141 0.93677 0.06127 0.14002 0.25111 1.17467 0.81392 0.79721 0.30163 0.85821 0.87295 0.70086 0.05794 0.02832 0.15462 1.17467 0.81392 0.79720 0.30177 0.85827 0.87301 0.70073 0.05800 0.02826 0.15469 1.17422 0.81422 0.72487 0.65378 0.89939 0.87589 0.92237 0.14681 0.11530 0.18671 1.17422 0.81422 0.72468 0.65448 0.85672 0.91619 0.92480 0.10176 0.15704 0.18899 1.17422 0.81422 0.72487 0.65376 0.89948 0.87541 0.92277 0.14704 0.11410 0.18773 1.17422 0.81422 0.72468 0.65446 0.85668 0.91609 0.92496 0.10160 0.15648 0.18968 1.17464 0.81406 0.80012 0.25206 0.85573 0.82355 0.77293 0.11717 0.08145 0.11095 1.17463 0.81407 0.80031 0.25224 0.90731 0.78567 0.76255 0.05550 0.11923 0.12431 1.17464 0.81406 0.80013 0.25201 0.85560 0.82482 0.77179 0.11728 0.08057 0.11182 1.17463 0.81407 0.80032 0.25224 0.90742 0.78642 0.76169 0.05544 0.11867 0.12495 0.51327 0.28738 0.51352 0.29241 0.51327 0.28737 0.51352 0.29241 0.51226 0.26761 0.51176 0.26953 0.51227 0.26760 0.51175 0.26954 0.50502 0.25065 0.49880 0.20411 0.50502 0.25062 0.49879 0.20409 0.50649 0.22423 0.50527 0.22365 0.50610 0.22229 0.50564 0.22563 0.50647 0.22426 0.50528 0.22358 0.50609 0.22231 0.50565 0.22557 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 O O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.149157 -0.149059 -0.158311 -0.205075 -0.158361 -0.205114 -0.290766 -0.290740 -0.376880 -0.376837 -0.371667 -0.371659 -0.517055 -0.517014 0.239678 0.239491 -0.513566 -0.513102 -0.513590 -0.513057 0.197336 0.204174 0.197274 0.204159 0.199353 0.194072 0.199355 0.194068 0.220123 0.218711 0.220124 0.218707 0.244337 0.297085 0.244360 0.297125 0.269279 0.271087 0.271604 0.268731 0.269264 0.271139 0.271596 0.268778 0.00000 4.91384933e-04 -1.09782185e-03 -8.88960186e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0012 -0.0028 -0.2260 0.2260 -73.7291 -164.0148 -147.7986 46.3782 -0.1608 0.0731 54.7851 -35.5007 -19.2844 46.3782 -0.1608 0.0731 0.2825 0.0678 -12.8018 0.7666 -0.6111 -90.8145 -0.8291 0.0081 -0.3878 101.5216 -18105.6768 -1277.7104 -624.2549 2062.5846 -7.3246 41.7579 1.0097 -1.7005 1.4974 -5056.3246 -4683.3543 -340.9388 1.8762 -0.7505 3.0053 0 -1181.1398059 8.915E-9 1.395E-5 40.7313817,-26.3938661,-14.3375157,34.4810585,-0.1195324,0.0543797 C01 [X(C16H20N2O6)] 0.0004914 -0.0010978 -0.088896 @ 0.000001087 -0.000010035 -0.000000694 0.000000427 0.000009679 0.000008002 0.000003728 -0.000012079 -0.000011564 -0.000007874 -0.000006289 0.000023205 -0.000002441 -0.000015625 0.000022437 -0.000018585 0.000017756 -0.000011937 -0.000014786 -0.000028064 0.000018381 0.000008194 0.000030496 0.000027549 -0.000000480 -0.000002763 -0.000002929 0.000002179 0.000002170 -0.000002152 -0.000004882 0.000006350 0.000009987 0.000002758 -0.000004162 0.000012229 0.000002627 0.000004444 -0.000011917 -0.000002136 0.000010873 -0.000026618 0.000017101 0.000016818 -0.000009507 0.000003858 -0.000010214 -0.000017073 0.000003835 -0.000024497 -0.000005325 -0.000006294 0.000013478 0.000007213 0.000001251 -0.000000593 0.000029840 -0.000001548 0.000002161 -0.000023118 -0.000010236 0.000037084 0.000031951 0.000011249 0.000009143 -0.000049993 -0.000005464 0.000026284 -0.000056241 0.000011328 -0.000065255 0.000026865 -0.000000003 0.000001331 0.000000714 0.000000266 -0.000000049 0.000000978 0.000000335 -0.000000331 0.000000048 -0.000001149 0.000000156 0.000000431 0.000000475 0.000001530 -0.000003137 0.000000484 -0.000001272 -0.000004372 0.000001445 0.000000345 -0.000001751 -0.000000372 0.000000942 -0.000001578 0.000004769 -0.000002319 0.000010637 -0.000001523 -0.000000870 -0.000001455 -0.000004960 -0.000006764 0.000007825 0.000004536 -0.000002092 0.000010768 -0.000006813 -0.000000313 -0.000000686 0.000005795 0.000004156 -0.000000399 -0.000006167 -0.000000979 -0.000000337 0.000005191 0.000001611 -0.000000453 -0.000005064 -0.000004770 -0.000005072 0.000006447 0.000002565 -0.000001493 -0.000005423 -0.000001802 0.000002221 0.000006839 0.000001764 -0.000001481 316.18099999999976 AuxInfo=1/0/N:9,10,11,12,13,14,17,18,19,20,15,16,21,22,23,24,7,8,1,2,3,4,5,6/E:(1,2)(3,4)(5,6)(7,8,9,10)(11,12)(13,14,15,16)(17,18)(19,20)(21,22,23,24)/CRV:11.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1,21.1,22.1,23.1,24.1/rA:44O1O1O1O1O1O1NNCCCCCCC3C3CCCCC3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s9;s10;s11;s12;s1s7s13;s2s8s14;;s17;;s19;s3s7s17;s4s7s18;s5s8s19;s6s8s20;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s17;s17;s18;s18;s19;s19;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000114813 EM64L-G09RevD.01 22-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C16H20N2O6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 316.18099999999976 0 1 AuxInfo=1/0/N:9,10,11,12,13,14,17,18,19,20,15,16,21,22,23,24,7,8,1,2,3,4,5,6/E:(1,2)(3,4)(5,6)(7,8,9,10)(11,12)(13,14,15,16)(17,18)(19,20)(21,22,23,24)/CRV:11.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1,21.1,22.1,23.1,24.1/rA:44O1O1O1O1O1O1NNCCCCCCC3C3CCCCC3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s9;s10;s11;s12;s1s7s13;s2s8s14;;s17;;s19;s3s7s17;s4s7s18;s5s8s19;s6s8s20;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s17;s17;s18;s18;s19;s19;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30786.inp" -scrdir="/scratch/" chk=000114813-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 000114813 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 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 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000065 0.000016 0.019719 0.005534 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.646436e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1848.9720453005 280 656 280 89 89 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 0 316.18099999999976 AuxInfo=1/0/N:9,10,11,12,13,14,17,18,19,20,15,16,21,22,23,24,7,8,1,2,3,4,5,6/E:(1,2)(3,4)(5,6)(7,8,9,10)(11,12)(13,14,15,16)(17,18)(19,20)(21,22,23,24)/CRV:11.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1,21.1,22.1,23.1,24.1/rA:44O1O1O1O1O1O1NNCCCCCCC3C3CCCCC3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s9;s10;s11;s12;s1s7s13;s2s8s14;;s17;;s19;s3s7s17;s4s7s18;s5s8s19;s6s8s20;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s17;s17;s18;s18;s19;s19;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.622558 0.000000 2.920141 11.844077 0.000000 4.132335 9.829916 4.724948 0.000000 11.844126 2.920399 13.968230 12.514510 0.000000 9.827634 4.131805 12.511966 11.250650 4.724931 0.000000 2.345695 10.333338 2.394246 2.390283 12.749916 11.305535 0.000000 10.332488 2.345719 12.748856 11.307166 2.394193 2.390233 11.486724 0.000000 4.394279 5.308890 6.628322 5.065256 7.745423 6.536429 5.087595 6.425894 0.000000 5.308418 4.394507 7.744622 6.537724 6.628724 5.064055 6.425872 5.087442 1.544929 0.000000 2.862394 6.775692 5.265452 4.408069 9.097631 7.456091 3.889344 7.658605 1.544162 2.571417 0.000000 6.775324 2.862651 9.096888 7.457824 5.265701 4.407392 7.658819 3.889353 2.571497 1.544158 3.950522 0.000000 2.456662 7.818480 4.297497 2.992436 10.253236 8.892998 2.532297 8.968219 2.556157 3.939456 1.539897 5.127630 0.000000 7.817799 2.456713 10.252046 8.894686 4.297163 2.992359 8.968178 2.532181 3.939453 2.556074 5.127465 1.539892 6.459044 0.000000 1.246081 9.223393 2.974760 3.025341 11.578624 9.923278 1.473758 10.204094 3.915098 5.117400 2.546227 6.453096 1.516320 7.673438 0.000000 9.222911 1.246074 11.577893 9.925158 2.974664 3.025112 10.204388 1.473762 5.117567 3.915104 6.453105 2.546316 7.673690 1.516310 8.980222 0.000000 4.355631 12.597856 2.486004 3.669223 14.991450 13.710129 2.407594 13.837775 7.429336 8.799627 6.275872 9.991936 4.889174 11.330856 3.822192 12.534213 0.000000 4.675314 11.989650 3.663374 2.482870 14.531790 13.341302 2.401523 13.400341 6.994777 8.456373 6.043658 9.514969 4.542971 10.930063 3.832843 12.038214 1.541021 0.000000 12.596258 4.356175 14.989601 13.711734 2.486034 3.669342 13.837349 2.407584 8.799425 7.428795 9.991305 6.275720 11.330627 4.888667 12.533419 3.822268 16.181158 15.783525 0.000000 11.988597 4.674866 14.530681 13.342279 3.663610 2.482913 13.399996 2.401494 8.456237 6.994637 9.514582 6.043647 10.929790 4.543122 12.037646 3.832738 15.783430 15.421619 1.541013 0.000000 2.942909 11.565120 1.242880 3.589903 13.861128 12.453280 1.449371 12.644133 6.315784 7.584198 5.039393 8.865728 3.809913 10.126998 2.563002 11.397228 1.532365 2.454789 14.953915 14.517423 0.000000 3.604836 10.545352 3.576127 1.251381 13.115391 11.819962 1.432754 11.912550 5.515687 6.969293 4.589533 8.034949 3.094356 9.438607 2.583761 10.559959 2.453984 1.531021 14.302126 13.914828 2.388365 0.000000 11.564353 2.943317 13.860195 12.455287 1.242886 3.589891 12.644404 1.449319 7.584444 6.315696 8.865737 5.039431 10.127398 3.809513 11.397159 2.563002 14.954762 14.517989 1.532383 2.454877 13.774473 13.057344 0.000000 10.543953 3.604419 13.113807 11.820784 3.576185 1.251387 11.911861 1.432722 6.968806 5.515202 8.034158 4.589309 9.437932 3.094414 10.559025 2.583627 14.301649 13.914590 2.454030 1.531025 13.056364 12.403087 2.388375 0.000000 4.831020 5.279136 7.068613 4.698515 7.955062 6.702612 5.225625 6.610724 1.109823 2.178913 2.183665 2.801247 2.785510 4.229669 4.205580 5.244595 7.531427 6.883475 9.016960 8.671976 6.575981 5.380786 7.790347 7.160376 0.000000 4.825261 5.261493 6.658193 5.201988 7.582131 7.061380 5.207702 6.588693 1.110187 2.178451 2.183691 2.791873 2.790109 4.225811 4.201781 5.231975 7.415519 6.990342 8.912578 8.752055 6.355668 5.598299 7.596202 7.320105 1.776197 0.000000 5.278981 4.830668 7.954597 6.704086 7.068363 4.696689 6.610918 5.224882 2.178896 1.109822 2.801127 2.183629 4.229551 2.785434 5.244601 4.205140 9.017175 8.672639 7.530257 6.882494 7.790275 7.161193 6.575270 5.379606 2.530090 3.093633 0.000000 5.260434 4.825895 7.580664 7.062175 6.659051 5.201147 6.588137 5.207907 2.178435 1.110192 2.791720 2.183701 4.225760 2.789933 5.231388 4.202078 8.912173 8.751471 7.415074 6.990927 7.595348 7.320011 6.355866 5.598328 3.093635 2.535815 1.776185 0.000000 2.782747 7.064620 5.025733 5.154944 9.121306 7.554720 4.155648 7.742252 2.185572 2.808931 1.106917 4.245690 2.177323 5.252455 2.775681 6.633953 6.434424 6.450835 9.983890 9.515568 5.059570 5.107972 8.896755 8.095455 3.101226 2.544947 3.134442 2.571742 0.000000 2.793220 7.077128 5.556398 4.649998 9.431427 7.221050 4.178983 7.760049 2.185218 2.808502 1.106969 4.251197 2.172350 5.254684 2.782282 6.643107 6.568067 6.336530 10.075826 9.441300 5.333351 4.870858 9.061484 7.951000 2.545164 3.101144 2.581660 3.119914 1.767846 0.000000 7.064081 2.783869 9.120348 7.556207 5.026846 5.154860 7.742297 4.156388 2.809012 2.185602 4.245753 1.106911 5.252723 2.177324 6.633841 2.776388 9.984524 9.515464 6.435021 6.451728 8.896634 8.095924 5.060405 5.108492 3.134496 2.571922 3.101222 2.545069 4.444342 4.789885 0.000000 7.077264 2.792735 9.431336 7.223368 5.556048 4.648779 7.760830 4.178426 2.808704 2.185224 4.251325 1.106975 5.255007 2.172353 6.643524 2.781833 10.077117 9.442492 6.567689 6.335552 9.062100 7.952443 5.332958 4.869887 2.581927 3.120245 2.545057 3.101162 4.789945 4.459157 1.767860 0.000000 3.159850 7.809600 4.327982 3.185333 10.157407 9.311604 2.738312 9.112531 2.808339 4.253753 2.198491 5.266257 1.110443 6.664213 2.136830 7.776081 4.839227 4.502442 11.446780 11.188062 3.852202 3.205217 10.163644 9.727237 3.124238 2.583225 4.788295 4.449670 2.561263 3.104572 5.155096 5.447933 0.000000 3.162202 7.831549 4.923665 2.289109 10.444567 9.050577 2.768620 9.135819 2.818589 4.261112 2.203539 5.280355 1.108304 6.674019 2.140792 7.793077 5.009006 4.335109 11.534381 11.132069 4.196955 2.812876 10.315944 9.614975 2.590518 3.141119 4.454141 4.791042 3.110786 2.557535 5.464580 5.172324 1.757635 0.000000 7.809224 3.159674 10.156181 9.313221 4.327285 3.186541 9.112528 2.738450 4.254042 2.808821 5.266596 2.198483 6.664562 1.110437 7.776074 2.136779 11.446894 11.188075 4.838416 4.503741 10.163213 9.727815 3.851526 3.206359 4.788663 4.449669 3.125130 2.583635 5.155330 5.448329 2.560774 3.104570 6.820303 7.049866 0.000000 7.830262 3.162304 10.442815 9.052166 4.923043 2.288228 9.135358 2.768024 4.260693 2.817910 5.279517 2.203501 6.673425 1.108319 7.792281 2.140688 11.534044 11.132341 5.008054 4.334332 10.314995 9.615503 4.196188 2.812099 4.454139 4.790726 2.589768 3.140007 5.463469 5.171293 3.110772 2.557920 7.048977 6.833359 1.757731 0.000000 5.091352 13.061021 2.777906 4.432014 15.364688 14.354242 3.184840 14.347322 7.988608 9.368692 6.899370 10.514691 5.515158 11.867361 4.545914 13.035561 1.102571 2.227255 16.663002 16.341022 2.157441 3.256322 15.400927 14.880403 8.156178 7.837295 9.687402 9.412582 6.959943 7.316528 10.403129 10.650459 5.265914 5.721503 11.931592 12.153028 0.000000 4.739045 13.435795 2.842307 4.348842 15.850016 14.318550 3.115192 14.592493 8.201868 9.518044 6.957925 10.773207 5.646243 12.068497 4.428159 13.318658 1.104111 2.217843 16.936107 16.462512 2.150143 3.191371 15.754611 14.977121 8.288296 8.289395 9.634957 9.626430 7.107548 7.107251 10.842347 10.849100 5.745064 5.737774 12.181541 12.194730 1.773251 0.000000 5.257192 12.578736 4.436649 2.784060 15.207704 13.823911 3.159164 13.990599 7.631572 9.072845 6.685562 10.124820 5.226637 11.528682 4.501269 12.631606 2.227394 1.102928 16.389683 15.973626 3.255346 2.153341 15.149574 14.452452 7.405478 7.731430 9.188063 9.446517 7.185142 6.835983 10.203941 9.965420 5.337929 4.857360 11.851967 11.654327 2.981349 2.416785 0.000000 5.472476 12.058285 4.335727 2.816729 14.580837 13.734191 3.128255 13.609902 7.277842 8.790433 6.501082 9.725469 4.963298 11.192465 4.505490 12.209426 2.219788 1.103985 15.982179 15.721522 3.195974 2.151139 14.658050 14.225664 7.136235 7.123206 9.117689 9.102923 6.917471 6.931950 9.614640 9.627661 4.699201 4.719576 11.468698 11.484635 2.419714 3.012561 1.772267 0.000000 13.056108 5.091144 15.359496 14.353407 2.778781 4.429783 14.343966 3.183272 9.365947 7.985303 10.511222 6.896865 11.864492 5.511974 13.031768 4.544316 16.660071 16.338315 1.102606 2.227034 15.396978 14.878177 2.157172 3.254575 9.684937 9.410590 8.152164 7.833762 10.399421 10.646232 6.958394 7.314234 11.929059 12.150962 5.261826 5.717646 17.094463 17.426810 16.993472 16.527173 0.000000 13.436530 4.741398 15.850234 14.322935 2.841196 4.351668 14.594484 3.116940 9.520103 8.203555 10.774827 6.960007 12.070555 5.647991 13.320213 4.430251 16.938528 16.465231 1.104076 2.218105 15.756043 14.980225 2.150386 3.193455 9.637308 9.628787 8.289674 8.290774 10.843656 10.850309 7.109906 7.109503 12.183389 12.197631 5.745869 5.739742 17.432083 17.703276 17.040650 16.634871 1.773203 0.000000 12.577412 5.254059 15.206223 13.823390 4.434497 2.784951 13.989351 3.157629 9.071490 7.630593 10.123588 6.684217 11.527241 5.226008 12.630294 4.499363 16.388596 15.972509 2.227177 1.102959 15.148288 14.451488 3.253637 2.153074 9.185843 9.445678 7.403950 7.731579 10.203531 9.963605 7.184419 6.833221 11.850555 11.652556 5.339080 4.856447 16.995112 17.036885 16.465561 16.295912 2.982476 2.416700 0.000000 12.058448 5.473992 14.581346 13.736357 4.338727 2.815795 13.610980 3.129820 8.791976 7.279286 9.726619 6.502787 11.193800 4.964961 12.210264 4.507146 15.983501 15.722885 2.220024 1.103955 14.658981 14.227225 3.198055 2.151377 9.118425 9.105596 7.136262 7.125705 9.616531 9.627544 6.920598 6.932330 11.470772 11.485686 4.702656 4.719220 16.531358 16.633480 16.298373 16.066264 2.419582 3.011583 1.772240 0.000000 C16H20N2O6 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 0 316.18099999999976 AuxInfo=1/0/N:9,10,11,12,13,14,17,18,19,20,15,16,21,22,23,24,7,8,1,2,3,4,5,6/E:(1,2)(3,4)(5,6)(7,8,9,10)(11,12)(13,14,15,16)(17,18)(19,20)(21,22,23,24)/CRV:11.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1,21.1,22.1,23.1,24.1/rA:44O1O1O1O1O1O1NNCCCCCCC3C3CCCCC3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s9;s10;s11;s12;s1s7s13;s2s8s14;;s17;;s19;s3s7s17;s4s7s18;s5s8s19;s6s8s20;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s17;s17;s18;s18;s19;s19;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7822736 0.0479695 0.0468646 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= 17020 NPrTT= 87300 LenC2= 11583 LenP2D= 36096. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 1.63D-03 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 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= 253 254 254 254 254 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1180.36207291776 -1179.21752175640 1.144551161362 -1180.43688840802 -1.219366651620 -1181.13326256583 -0.696374157812 -1181.13298423822 0.000278327609 -1181.13909341842 -0.006109180204 -1181.13934842173 -0.000255003310 -1181.13949666419 -0.000148242458 -1181.13951209587 -0.000015431681 -1181.13980249610 -0.000290400225 -1181.13979757121 0.000004924886 -1181.13980326124 -0.000005690024 -1181.13980332404 -0.000000062801 -1181.13980334203 -0.000000017995 -1181.13980334787 -0.000000005838 -1181.13980334789 -0.000000000020 -1181.13980334795 -0.000000000063 -1181.13980335 17 1.175701614191e+03 -6.458114268275e+03 2.252300805435e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=785189012. IVT= 257662 IEndB= 257662 NGot= 939524096 MDV= 165428965 LenX= 165428965 LenY= 165350124 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= 39340 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= 939523372 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=784944534. 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= 39340 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= 1.70D-14 1.00D-09 XBig12= 3.39D+02 4.57D+00. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.70D-14 1.00D-09 XBig12= 1.76D+02 1.78D+00. 132 vectors produced by pass 2 Test12= 1.70D-14 1.00D-09 XBig12= 5.50D-01 6.32D-02. 132 vectors produced by pass 3 Test12= 1.70D-14 1.00D-09 XBig12= 5.49D-04 1.71D-03. 85 vectors produced by pass 4 Test12= 1.70D-14 1.00D-09 XBig12= 1.59D-07 2.34D-05. 10 vectors produced by pass 5 Test12= 1.70D-14 1.00D-09 XBig12= 1.09D-11 2.85D-07. 2 vectors produced by pass 6 Test12= 1.70D-14 1.00D-09 XBig12= 4.42D-15 6.61D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 625 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 200.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 261.825 8.080 189.522 0.000 -0.005 150.083 329.461 -3.116 415.383 -0.018 -0.035 296.429 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3526.400S 2017-08-22T08:01:44.000+02:00 -18.78275 -18.78274 -18.78061 -18.78059 -18.77862 -18.77861 -14.07766 -14.07765 -10.04520 -10.04520 -10.04081 -10.04081 -10.03919 -10.03918 -9.94350 -9.94349 -9.94178 -9.94178 -9.91713 -9.91712 -9.89850 -9.89850 -9.89567 -9.89558 -1.00810 -1.00809 -0.98752 -0.98751 -0.98105 -0.98105 -0.88889 -0.88887 -0.76276 -0.76232 -0.74200 -0.72359 -0.68437 -0.65255 -0.65238 -0.63940 -0.60860 -0.58682 -0.57954 -0.57059 -0.53466 -0.52236 -0.47555 -0.47431 -0.47401 -0.47114 -0.44679 -0.44313 -0.44078 -0.43633 -0.42235 -0.41879 -0.41837 -0.41575 -0.40576 -0.39829 -0.39393 -0.39342 -0.38919 -0.38098 -0.38021 -0.37981 -0.37759 -0.37569 -0.37499 -0.36293 -0.35588 -0.35359 -0.33665 -0.32421 -0.32349 -0.31955 -0.31782 -0.29546 -0.29342 -0.29296 -0.28283 -0.27034 -0.26879 -0.25964 -0.25947 -0.23622 -0.23591 -0.22679 -0.22587 -0.09489 -0.09472 -0.08597 -0.08597 -0.02522 -0.02508 0.05684 0.05809 0.07354 0.07550 0.08150 0.08153 0.08679 0.08688 0.09366 0.10757 0.11449 0.11841 0.12010 0.12241 0.12313 0.13172 0.13186 0.13493 0.13688 0.14794 0.14922 0.15951 0.15990 0.17590 0.18153 0.18195 0.19158 0.19201 0.19912 0.20006 0.20768 0.20819 0.21410 0.21669 0.21708 0.22440 0.22744 0.22883 0.23102 0.23348 0.23867 0.24144 0.24720 0.24774 0.25336 0.25613 0.26497 0.27149 0.27575 0.28191 0.29267 0.29670 0.29951 0.30849 0.32287 0.32390 0.32668 0.33277 0.33714 0.34452 0.34535 0.35472 0.36168 0.36783 0.37175 0.37380 0.37940 0.38745 0.40587 0.41024 0.41959 0.42767 0.43516 0.43676 0.44551 0.45371 0.45493 0.47017 0.48344 0.48675 0.48842 0.49583 0.49957 0.49975 0.50324 0.50968 0.51290 0.53479 0.54196 0.54749 0.55646 0.58675 0.59865 0.60387 0.60596 0.62982 0.63812 0.65945 0.66048 0.69953 0.70631 0.72813 0.73235 0.75605 0.75880 0.75909 0.76521 0.79657 0.80272 0.81160 0.82017 0.83756 0.83920 0.85462 0.86116 0.86981 0.88106 0.89481 0.89854 0.89897 0.90929 0.91949 0.92932 0.93381 0.93797 0.96188 0.96373 0.98075 0.98972 1.00068 1.01705 1.02216 1.02850 1.02968 1.03606 1.06284 1.08958 1.09857 1.12164 1.13870 1.13992 1.15231 1.16639 1.17319 1.19903 1.22475 1.24270 1.26936 1.33858 1.35505 1.35714 1.40221 1.40483 1.44107 1.53387 1.62564 1.62578 1.63772 1.64182 1.66888 1.66992 22.32939 22.34171 22.41145 22.42012 22.42414 22.43361 22.52693 22.54996 22.55023 22.57414 22.62153 22.63294 22.63300 22.66822 22.68265 22.68318 31.46171 31.46347 41.50615 41.50623 41.50788 41.50909 41.52281 41.52290 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 O O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.149147 -0.149050 -0.158312 -0.205075 -0.158362 -0.205114 -0.290772 -0.290744 -0.376876 -0.376832 -0.371665 -0.371656 -0.517052 -0.517016 0.239658 0.239476 -0.513577 -0.513093 -0.513602 -0.513048 0.197346 0.204180 0.197278 0.204166 0.199351 0.194070 0.199353 0.194065 0.220123 0.218711 0.220124 0.218707 0.244335 0.297084 0.244359 0.297125 0.269281 0.271089 0.271602 0.268729 0.269266 0.271142 0.271594 0.268776 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 O O O O O O N N C C C C C C C C C C C C C C C C -0.149147 -0.149050 -0.158312 -0.205075 -0.158362 -0.205114 -0.290772 -0.290744 0.016545 0.016587 0.067170 0.067175 0.024367 0.024467 0.239658 0.239476 0.026793 0.027238 0.026807 0.027323 0.197346 0.204180 0.197278 0.204166 0.00000 4.74418493e-04 -7.71210725e-04 -8.88857523e-02 2.61824646e+02 8.07997119e+00 1.89521871e+02 -2.86747180e-05 -5.02942739e-03 1.50083108e+02 -0.0009 0.0008 0.0010 3.2837 4.5404 11.6771 13.4092 14.1785 23.9625 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 13.3319 14.1633 23.9012 31.7550 42.4402 48.5627 59.7812 70.9729 72.9942 80.4618 81.6747 85.4260 95.3280 116.3354 136.3839 143.6567 148.7517 188.8500 192.8084 214.4804 252.8947 275.6010 318.2816 364.7755 374.7359 443.2991 446.4596 461.2589 461.2883 508.8474 509.5060 532.4580 532.6061 564.4184 566.1778 587.9376 589.2878 608.3117 608.7911 649.3148 649.5231 722.8382 735.8898 738.2164 741.5866 789.8287 822.1541 822.8191 863.6029 901.1551 908.6618 960.4369 977.3496 986.4515 1007.9677 1007.9951 1020.6145 1026.3103 1034.5342 1037.7857 1060.9052 1076.9408 1078.3851 1086.1467 1099.8387 1104.8237 1117.6638 1136.3257 1142.6972 1144.5657 1145.0304 1208.7800 1209.3025 1212.0822 1222.5458 1223.8464 1228.1836 1256.2990 1278.1998 1281.2856 1284.1038 1284.4324 1295.0791 1295.1018 1296.6170 1297.7799 1320.1228 1354.5146 1367.3842 1369.3900 1433.2768 1433.5861 1439.0527 1439.0865 1454.6530 1454.6898 1464.3368 1464.9078 1475.0219 1486.0424 1628.0809 1628.3652 1664.6624 1664.8506 1717.3727 1717.5200 2954.5381 2961.2949 2968.8239 2968.9803 2993.0121 2993.0591 2994.6304 3012.8065 3016.6087 3022.1689 3026.6343 3026.7180 3035.3668 3035.5229 3055.0383 3061.1633 3080.9028 3081.0321 3097.9980 3098.0577 9.0353 5.4119 5.4474 6.2758 1.9090 5.2323 5.2084 2.0925 1.9423 3.9067 3.0028 3.1111 3.8045 7.2413 2.2144 2.1530 6.1485 6.3067 6.5513 7.6134 8.3334 5.8093 6.4548 7.1457 8.5477 6.4921 6.8536 4.3074 4.0393 2.5411 2.5611 3.4718 3.4595 4.2639 4.0995 2.8531 2.7775 6.0182 5.6460 6.2211 6.2091 1.0828 1.2222 6.1766 5.9551 1.4043 1.5229 1.5378 1.5383 6.1979 5.1462 1.5963 5.5821 3.5230 2.2006 2.2067 4.7316 3.1965 2.3649 2.6442 3.7866 3.3993 2.7240 2.4482 1.8960 4.2656 1.8131 5.3733 2.0059 1.2732 1.5588 1.3615 1.2807 1.3984 2.3596 3.1460 1.4890 1.2557 1.3998 1.1293 1.7010 1.8985 1.4938 1.4964 1.0909 1.1173 1.4930 1.5838 1.7154 1.6450 1.0913 1.0904 1.0708 1.0708 1.0910 1.0910 1.0658 1.0827 1.0926 1.0997 11.0040 10.9952 11.0293 11.0206 12.3623 12.3618 1.0593 1.0596 1.0624 1.0625 1.0917 1.0606 1.0658 1.0972 1.0953 1.1008 1.0598 1.0597 1.0647 1.0646 1.1035 1.1033 1.1021 1.1020 1.1011 1.1011 0.0009 0.0006 0.0018 0.0037 0.0020 0.0073 0.0110 0.0062 0.0061 0.0149 0.0118 0.0134 0.0204 0.0577 0.0243 0.0262 0.0802 0.1325 0.1435 0.2064 0.3140 0.2600 0.3853 0.5602 0.7072 0.7517 0.8049 0.5399 0.5064 0.3877 0.3917 0.5799 0.5782 0.8003 0.7743 0.5811 0.5683 1.3121 1.2329 1.5454 1.5434 0.3333 0.3900 1.9832 1.9296 0.5161 0.6065 0.6134 0.6759 2.9655 2.5035 0.8676 3.1416 2.0198 1.3173 1.3210 2.9039 1.9838 1.4912 1.6779 2.5110 2.3228 1.8664 1.7017 1.3513 3.0677 1.3344 4.0878 1.5432 0.9827 1.2041 1.1721 1.1035 1.2104 2.0778 2.7763 1.3233 1.1677 1.3475 1.0923 1.6525 1.8453 1.4761 1.4788 1.0806 1.1088 1.5330 1.7120 1.8897 1.8175 1.3209 1.3204 1.3065 1.3065 1.3602 1.3603 1.3465 1.3689 1.4006 1.4308 17.1851 17.1773 18.0073 17.9973 21.4823 21.4849 5.4480 5.4747 5.5172 5.5183 5.7621 5.5979 5.6313 5.8676 5.8723 5.9235 5.7198 5.7199 5.7794 5.7796 6.0680 6.0912 6.1636 6.1636 6.2264 6.2265 0.8263 1.6924 2.0575 0.5225 0.2085 10.5806 0.0160 1.6802 0.0683 6.9319 0.4493 0.8000 11.0330 0.4022 0.9970 0.3355 1.0073 2.7142 0.2956 1.5408 6.8358 35.8199 0.1181 0.0040 1.7531 1.8509 0.6711 0.1090 2.0600 0.2140 1.3065 0.4095 0.0971 7.8230 5.7115 7.5507 0.1586 0.4407 48.0161 44.2693 50.3463 13.1571 3.1170 0.5348 46.0543 0.8503 12.8408 22.8318 4.8974 11.1228 23.5348 0.2477 6.5302 4.1741 13.2662 1.3451 17.4579 0.5646 44.6251 1.4717 16.5087 203.1691 4.9222 10.0153 92.7017 9.2909 52.5128 455.2364 51.6882 15.1256 46.8286 142.0192 6.2060 4.0809 351.9926 3.9799 401.9419 0.0857 0.1482 9.0597 200.7415 3.7710 0.0744 0.0902 0.0457 3.4308 164.3105 0.0045 0.0296 53.9469 0.4935 54.8724 0.6224 0.7231 39.8918 16.9283 0.0419 2.7549 0.0079 23.6241 167.6235 280.8375 106.3037 581.0942 152.0075 31.6420 0.0503 41.9621 12.1655 6.2879 8.6721 0.2156 45.4391 4.2105 9.5032 15.4429 11.0281 11.0627 0.6914 0.6965 1.4723 101.4568 0.5083 0.5376 5.6928 5.8744 8 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.13 0.00 0.00 0.14 -0.08 0.18 0.25 0.07 -0.17 -0.22 0.08 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