Gaussian 09 GINC-KIMIK2072 CBGUSER 000278432 EM64L-G09RevD.01 25-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 244.15809999999988 0 1 AuxInfo=1/0/N:15,14,18,19,13,9,16,17,10,8,7,6,11,12,5,3,4,1,2/E:(3,4)(7,8)(13,14)(16,17)(18,19)/CRV:13.3,14.3,16.1,17.1/rA:47OOO1O1CCCCCCC3C3CCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s1s3s5;s2s4s5;s10;s9;s13;s1;s2;s16;s17;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4498.inp" -scrdir="/scratch/" chk=000278432.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 000278432 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 16 16 16 16 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 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 1 1 2 2 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 11 16 12 17 11 12 6 7 11 12 8 20 21 9 22 23 10 24 25 14 26 27 13 28 29 15 30 31 32 33 34 35 36 37 18 38 39 19 40 41 42 43 44 45 46 47 1.3702 1.4732 1.3729 1.466 1.2084 1.2075 1.5498 1.5487 1.5336 1.5341 1.5339 1.1078 1.1117 1.5349 1.1085 1.1107 1.5332 1.1106 1.1099 1.5257 1.1098 1.1108 1.5359 1.1087 1.1076 1.5268 1.1078 1.1085 1.096 1.0966 1.0959 1.095 1.0955 1.1049 1.5126 1.1043 1.1025 1.5135 1.1045 1.1051 1.097 1.1105 1.0957 1.0974 1.102 1.0961 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A85 A86 11 12 6 6 6 7 7 11 5 5 5 8 8 20 5 5 5 9 9 22 6 6 6 10 10 24 7 7 7 14 14 26 8 8 8 13 13 28 1 1 3 2 2 4 10 10 10 15 15 30 9 9 9 32 32 33 13 13 13 35 35 36 1 1 1 18 18 38 2 2 2 19 19 40 16 16 16 42 42 43 17 17 17 45 45 46 1 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 16 17 7 11 12 11 12 12 8 20 21 20 21 21 9 22 23 22 23 23 10 24 25 24 25 25 14 26 27 26 27 27 13 28 29 28 29 29 3 5 5 4 5 5 15 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 18 38 39 38 39 39 19 40 41 40 41 41 42 43 44 43 44 44 45 46 47 46 47 47 116.8553 117.609 109.3155 112.2875 106.8636 106.8963 112.6207 108.9406 113.9222 108.9678 108.4175 110.1859 108.7434 106.312 113.996 108.8692 108.5157 110.0179 108.9029 106.2418 112.2153 109.4695 110.5437 109.7063 109.2834 105.3962 111.24 110.7932 109.3685 109.832 109.887 105.564 113.9777 108.7022 109.8022 109.3369 109.1969 105.4766 121.5533 110.1267 128.2257 121.9022 110.1159 127.8386 113.1111 109.8493 108.871 109.5643 109.3759 105.8054 111.7576 110.883 111.8262 107.3061 107.589 107.2409 111.2333 111.689 111.2715 107.6309 107.494 107.3076 103.347 107.834 107.4021 113.7225 114.0477 109.9128 109.8022 108.5381 100.5826 112.6752 113.4226 111.0578 112.0155 110.6026 111.5476 106.3836 108.191 107.871 111.7822 111.0895 111.5465 106.9783 107.8494 107.36 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 11 11 11 17 17 12 12 12 7 7 7 11 11 11 12 12 12 6 6 6 11 11 11 12 12 12 6 6 7 7 12 12 6 6 7 7 11 11 5 5 5 20 20 20 21 21 21 5 5 5 22 22 22 23 23 23 6 6 6 24 24 24 25 25 25 7 7 7 26 26 26 27 27 27 8 8 8 28 28 28 29 29 29 10 10 10 30 30 30 31 31 31 1 1 1 38 38 38 39 39 39 2 2 2 40 40 40 41 41 41 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 11 11 16 16 16 12 12 17 17 17 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 12 12 12 12 12 12 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 3 5 18 38 39 4 5 19 40 41 8 20 21 8 20 21 8 20 21 9 22 23 9 22 23 9 22 23 1 3 1 3 1 3 2 4 2 4 2 4 10 24 25 10 24 25 10 24 25 14 26 27 14 26 27 14 26 27 13 28 29 13 28 29 13 28 29 32 33 34 32 33 34 32 33 34 15 30 31 15 30 31 15 30 31 35 36 37 35 36 37 35 36 37 42 43 44 42 43 44 42 43 44 45 46 47 45 46 47 45 46 47 2.6103 179.3546 172.9484 52.2395 -66.1704 3.4316 179.4 77.0329 -46.5333 -163.1604 175.8516 -60.6691 54.6385 57.3945 -179.1262 -63.8186 -61.9988 61.4804 176.788 177.0276 -59.7344 55.4905 -61.2051 62.0328 177.2577 58.4034 -178.3587 -63.1338 24.9198 -158.6121 -94.9547 81.5133 143.0918 -40.4402 -96.4079 79.2577 23.6415 -160.6929 142.0581 -42.2764 175.356 -62.5909 53.08 52.5401 174.5932 -69.7359 -63.6123 58.4408 174.1117 174.2816 51.8061 -64.1521 51.6699 -70.8056 173.2362 -64.3958 173.1287 57.1705 69.419 -168.3618 -53.4441 -52.4993 69.72 -175.3623 -167.5921 -45.3728 69.5449 59.4167 179.092 -61.2695 -177.5547 -57.8793 61.7591 -61.8469 57.8285 177.4669 68.2889 -54.4725 -169.9029 -53.5808 -176.3421 68.2274 -168.5184 68.7203 -46.7102 172.5832 52.3026 -67.5925 -64.4973 175.2221 55.327 51.0589 -69.2217 170.8832 76.4134 -42.0792 -162.14 -166.9665 74.5409 -45.5199 -39.8477 -158.3403 81.599 52.6206 -66.7956 173.4623 173.729 54.3128 -65.4292 -59.0153 -178.4315 61.8264 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 254 282 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 47 47 47 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= 14535 NPrTT= 72114 LenC2= 13133 LenP2D= 41110. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 1.45D-03 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 254 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00187 0.00240 0.00293 0.00308 0.00385 0.00414 0.00424 0.00442 0.00471 0.00586 0.00626 0.00694 0.00785 0.00832 0.02040 0.02096 0.03256 0.03354 0.03406 0.03507 0.03648 0.03768 0.04170 0.04453 0.04690 0.04743 0.04784 0.04802 0.04820 0.04877 0.05092 0.05333 0.05506 0.05525 0.05530 0.05542 0.05558 0.05608 0.05640 0.05682 0.05799 0.05848 0.05854 0.05914 0.07191 0.08141 0.08363 0.08516 0.08784 0.08875 0.08913 0.11170 0.11600 0.12054 0.12252 0.12381 0.12523 0.12628 0.12846 0.13504 0.13760 0.15611 0.15853 0.15914 0.15984 0.15994 0.16000 0.16000 0.16001 0.16006 0.16014 0.16024 0.16048 0.16288 0.18139 0.21366 0.21846 0.21892 0.21988 0.22170 0.22768 0.23269 0.23973 0.24507 0.24796 0.25080 0.25604 0.26957 0.28084 0.28543 0.28700 0.28970 0.29063 0.29128 0.29297 0.29787 0.30056 0.30897 0.31124 0.31635 0.32132 0.32472 0.32548 0.32583 0.32725 0.32725 0.32751 0.32758 0.32801 0.32808 0.32828 0.32931 0.32946 0.33125 0.33182 0.33204 0.33365 0.33459 0.33512 0.33978 0.34010 0.34068 0.34113 0.34133 0.34149 0.34184 0.34226 0.34633 0.35433 0.36066 0.37309 0.50589 0.50952 0.90552 1.00740 RFO step: Lambda=-6.54017118D-08. 1 2 0.00089281 0.00000090 0.00000058 0.00000002 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 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 A85 A86 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 2.64526 2.82894 2.64448 2.82892 2.36128 2.36172 2.97199 2.96940 2.91052 2.91112 2.91877 2.09601 2.08796 2.91893 2.09501 2.08954 2.93070 2.09016 2.09041 2.91868 2.09037 2.09009 2.93154 2.09666 2.09807 2.91954 2.09467 2.09483 2.09093 2.08875 2.09166 2.08981 2.09164 2.08836 2.88196 2.08789 2.08846 2.89359 2.08706 2.08226 2.08551 2.08553 2.08890 2.08611 2.08342 2.08996 2.01530 2.02647 1.88564 1.97539 1.86889 1.86489 1.97458 1.89670 2.03146 1.86719 1.86310 1.91415 1.91045 1.87058 2.03531 1.86748 1.86987 1.91076 1.90205 1.87167 1.96765 1.90624 1.92205 1.91619 1.89562 1.85257 1.94311 1.92863 1.90814 1.91283 1.91022 1.85894 2.01729 1.89076 1.90125 1.89506 1.89718 1.85570 2.13617 1.94240 2.19988 2.14211 1.94026 2.19630 1.98716 1.91614 1.89164 1.90843 1.90574 1.84960 1.93906 1.94037 1.94128 1.88144 1.87905 1.87988 1.93887 1.93558 1.94172 1.88204 1.88096 1.88218 1.86734 1.88721 1.88928 1.96678 1.96559 1.88482 1.93338 1.89351 1.80589 1.94078 1.95915 1.92584 1.93779 1.93909 1.91406 1.89213 1.89014 1.88927 1.93704 1.93163 1.91373 1.90251 1.88854 1.88924 -0.00234 3.04065 -3.10399 1.05636 -0.98141 0.02970 3.07477 1.46505 -0.66984 -2.71527 3.08045 -1.05613 0.94189 1.01912 -3.11746 -1.11944 -1.07058 1.07603 3.07405 3.12609 -1.01205 0.99059 -1.02627 1.11877 3.12141 1.06029 -3.07786 -1.07522 0.58135 -2.66323 -1.49202 1.54659 2.65504 -0.58954 -1.55611 1.48531 0.51941 -2.72235 2.58760 -0.65416 3.04836 -1.09968 0.92824 0.92638 3.06153 -1.19374 -1.12123 1.01392 3.04184 -3.13044 1.02282 -1.01774 1.03030 -1.09963 -3.14018 -1.01181 3.14144 1.10088 1.03246 -3.12044 -1.10881 -1.09708 1.03321 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-0.00036 -0.00099 -0.00039 -0.00081 -0.00021 -0.00055 -0.00035 -0.00036 -0.00051 -0.00031 -0.00032 -0.00052 -0.00032 -0.00033 -0.00016 -0.00011 -0.00015 -0.00014 -0.00008 -0.00013 -0.00011 -0.00006 -0.00011 -0.00024 -0.00022 -0.00020 -0.00045 -0.00043 -0.00041 -0.00050 -0.00048 -0.00045 -0.00021 -0.00025 -0.00026 -0.00022 -0.00025 -0.00027 -0.00024 -0.00027 -0.00029 -0.00021 -0.00029 -0.00030 -0.00018 -0.00026 -0.00026 -0.00019 -0.00027 -0.00028 -0.00017 -0.00016 -0.00022 -0.00005 -0.00003 -0.00010 -0.00006 -0.00004 -0.00011 -0.00020 -0.00026 -0.00019 0.00003 -0.00004 0.00004 0.00002 -0.00004 0.00003 0.00022 0.00024 0.00023 0.00016 0.00018 0.00016 0.00026 0.00027 0.00026 2.64515 2.82893 2.64435 2.82887 2.36123 2.36169 2.97189 2.96930 2.91047 2.91109 2.91867 2.09603 2.08798 2.91894 2.09498 2.08958 2.93059 2.09017 2.09039 2.91866 2.09037 2.09007 2.93149 2.09663 2.09808 2.91952 2.09465 2.09484 2.09092 2.08871 2.09164 2.08979 2.09160 2.08838 2.88185 2.08788 2.08848 2.89352 2.08706 2.08227 2.08549 2.08557 2.08886 2.08608 2.08340 2.08996 2.01527 2.02649 1.88562 1.97525 1.86881 1.86496 1.97465 1.89679 2.03137 1.86720 1.86313 1.91417 1.91051 1.87055 2.03527 1.86750 1.86993 1.91074 1.90205 1.87166 1.96755 1.90638 1.92191 1.91632 1.89560 1.85256 1.94307 1.92867 1.90818 1.91279 1.91023 1.85894 2.01732 1.89069 1.90130 1.89511 1.89710 1.85573 2.13626 1.94230 2.19990 2.14209 1.94040 2.19624 1.98718 1.91622 1.89156 1.90844 1.90571 1.84961 1.93910 1.94031 1.94130 1.88143 1.87906 1.87989 1.93885 1.93554 1.94174 1.88206 1.88092 1.88224 1.86729 1.88737 1.88914 1.96687 1.96556 1.88478 1.93336 1.89349 1.80586 1.94075 1.95918 1.92591 1.93789 1.93911 1.91397 1.89212 1.89015 1.88925 1.93710 1.93162 1.91376 1.90247 1.88850 1.88924 -0.00239 3.04074 -3.10638 1.05379 -0.98394 0.02940 3.07504 1.46551 -0.66932 -2.71481 3.08098 -1.05563 0.94238 1.01966 -3.11695 -1.11895 -1.07001 1.07656 3.07457 3.12651 -1.01167 0.99099 -1.02598 1.11902 3.12168 1.06077 -3.07742 -1.07475 0.58171 -2.66271 -1.49160 1.54716 2.65528 -0.58914 -1.55707 1.48495 0.51841 -2.72275 2.58679 -0.65437 3.04781 -1.10003 0.92788 0.92587 3.06121 -1.19406 -1.12175 1.01360 3.04151 -3.13060 1.02270 -1.01790 1.03017 -1.09971 -3.14031 -1.01193 3.14138 1.10078 1.03222 -3.12066 -1.10901 -1.09754 1.03277 3.04443 -3.11618 -0.98587 1.02578 1.04533 3.14066 -1.04766 -3.09880 -1.00348 1.09139 -1.06617 1.02916 3.12402 1.03101 -1.11509 -3.12791 -1.09695 3.04014 1.02732 -3.10873 1.02836 -0.98447 3.07136 0.97858 -1.11635 -1.06149 3.12892 1.03399 0.95495 -1.13783 3.05042 1.04814 -1.05910 3.13629 3.12026 1.01302 -1.07478 -1.02539 -3.13263 1.06276 0.98544 -1.12930 3.07091 3.09246 0.97772 -1.10526 -1.02360 -3.13834 1.06187 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000053 0.000011 0.005805 0.000893 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.386473e-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 1 1 2 2 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 11 16 12 17 11 12 6 7 11 12 8 20 21 9 22 23 10 24 25 14 26 27 13 28 29 15 30 31 32 33 34 35 36 37 18 38 39 19 40 41 42 43 44 45 46 47 1.3998 1.497 1.3994 1.497 1.2495 1.2498 1.5727 1.5713 1.5402 1.5405 1.5445 1.1092 1.1049 1.5446 1.1086 1.1057 1.5509 1.1061 1.1062 1.5445 1.1062 1.106 1.5513 1.1095 1.1102 1.545 1.1085 1.1085 1.1065 1.1053 1.1069 1.1059 1.1069 1.1051 1.5251 1.1049 1.1052 1.5312 1.1044 1.1019 1.1036 1.1036 1.1054 1.1039 1.1025 1.106 -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 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 A85 A86 11 12 6 6 6 7 7 11 5 5 5 8 8 20 5 5 5 9 9 22 6 6 6 10 10 24 7 7 7 14 14 26 8 8 8 13 13 28 1 1 3 2 2 4 10 10 10 15 15 30 9 9 9 32 32 33 13 13 13 35 35 36 1 1 1 18 18 38 2 2 2 19 19 40 16 16 16 42 42 43 17 17 17 45 45 46 1 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 16 17 7 11 12 11 12 12 8 20 21 20 21 21 9 22 23 22 23 23 10 24 25 24 25 25 14 26 27 26 27 27 13 28 29 28 29 29 3 5 5 4 5 5 15 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 18 38 39 38 39 39 19 40 41 40 41 41 42 43 44 43 44 44 45 46 47 46 47 47 115.4681 116.1082 108.0395 113.1814 107.0794 106.8506 113.135 108.673 116.3939 106.9819 106.7476 109.6729 109.4607 107.1763 116.6149 106.9989 107.1354 109.4786 108.9796 107.2387 112.7383 109.2194 110.1251 109.7894 108.6109 106.1446 111.3319 110.5024 109.3286 109.5969 109.4478 106.5096 115.5822 108.3324 108.9337 108.5791 108.7006 106.3239 122.3937 111.2913 126.0438 122.7338 111.1689 125.8388 113.8557 109.7866 108.3832 109.3452 109.1911 105.9746 111.0999 111.1749 111.2273 107.7987 107.6615 107.7092 111.0889 110.9003 111.2521 107.8332 107.771 107.8412 106.9907 108.1289 108.2476 112.688 112.6201 107.9922 110.7743 108.4903 103.4699 111.1984 112.2509 110.3423 111.0273 111.1017 109.6676 108.4112 108.297 108.2469 110.9842 110.6744 109.6489 109.0056 108.2053 108.2452 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 16 11 11 11 17 17 12 12 12 7 7 7 11 11 11 12 12 12 6 6 6 11 11 11 12 12 12 6 6 7 7 12 12 6 6 7 7 11 11 5 5 5 20 20 20 21 21 21 5 5 5 22 22 22 23 23 23 6 6 6 24 24 24 25 25 25 7 7 7 26 26 26 27 27 27 8 8 8 28 28 28 29 29 29 10 10 10 30 30 30 31 31 31 1 1 1 38 38 38 39 39 39 2 2 2 40 40 40 41 41 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 11 11 16 16 16 12 12 17 17 17 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 12 12 12 12 12 12 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 3 5 18 38 39 4 5 19 40 41 8 20 21 8 20 21 8 20 21 9 22 23 9 22 23 9 22 23 1 3 1 3 1 3 2 4 2 4 2 4 10 24 25 10 24 25 10 24 25 14 26 27 14 26 27 14 26 27 13 28 29 13 28 29 13 28 29 32 33 34 32 33 34 32 33 34 15 30 31 15 30 31 15 30 31 35 36 37 35 36 37 35 36 37 42 43 44 42 43 44 42 43 44 45 46 47 45 46 47 45 46 -0.1343 174.2162 -177.8457 60.5247 -56.2306 1.7019 176.1716 83.9414 -38.3789 -155.5736 176.4967 -60.5118 53.9666 58.391 -178.6175 -64.1391 -61.3396 61.6519 176.1303 179.1119 -57.9862 56.7565 -58.8009 64.101 178.8437 60.7499 -176.3482 -61.6056 33.309 -152.5917 -85.4863 88.613 152.1225 -33.7782 -89.1586 85.1022 29.7599 -155.9794 148.2584 -37.4808 174.6582 -63.007 53.1844 53.0777 175.4125 -68.396 -64.2415 58.0932 174.2847 -179.3611 58.603 -58.3124 59.032 -63.0039 -179.9193 -57.9727 179.9914 63.076 59.1555 -178.7879 -63.53 -62.8583 59.1983 174.4562 -178.5155 -56.459 58.799 59.9054 179.9607 -60.0116 -177.5359 -57.4806 62.5471 -61.0735 58.9818 179.0095 59.0845 -63.8732 -179.199 -62.8403 174.2021 58.8763 -178.1065 58.9358 -56.39 175.9857 56.0773 -63.9496 -60.8158 179.2758 59.2489 54.7178 -65.1906 174.7825 60.0657 -60.6668 179.7071 178.7764 58.0438 -61.5822 -58.7514 -179.4839 60.89 56.4488 -64.7182 175.9373 177.1755 56.0085 -63.336 -58.6625 -179.8296 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 244.15809999999988 AuxInfo=1/0/N:15,14,18,19,13,9,16,17,10,8,7,6,11,12,5,3,4,1,2/E:(3,4)(7,8)(13,14)(16,17)(18,19)/CRV:13.3,14.3,16.1,17.1/rA:47OOO1O1CCCCCCC3C3CCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s1s3s5;s2s4s5;s10;s9;s13;s1;s2;s16;s17;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.720176 0.000000 2.251823 3.988714 0.000000 3.993885 2.257267 3.140646 0.000000 2.382336 2.384711 2.470968 2.466626 0.000000 2.662365 3.212402 3.704675 3.162969 1.549814 0.000000 3.195027 2.664371 3.184733 3.710239 1.548669 2.527467 0.000000 2.963154 4.024247 4.074069 3.104915 2.585064 1.533864 3.923459 0.000000 3.994977 2.972704 3.127441 4.105446 2.586055 3.926021 1.534904 5.165911 0.000000 4.153450 5.169037 5.569431 4.451558 3.943153 2.545912 5.071665 1.533180 6.454393 0.000000 1.370205 3.603554 1.208433 2.941741 1.533600 2.560599 2.476058 3.068646 2.999062 4.516847 0.000000 3.607074 1.372896 2.938402 1.207548 1.534059 2.476826 2.565010 3.006007 3.086178 4.361721 2.496505 0.000000 4.229303 6.234846 6.105991 5.672022 4.618096 3.174504 5.508464 2.573626 6.960299 1.535904 4.986337 5.424708 0.000000 5.109030 4.163752 4.466986 5.594647 3.925859 5.050717 2.525961 6.431738 1.525707 7.591021 4.336707 4.526182 7.925674 0.000000 4.083241 7.084970 6.080771 6.153005 5.184509 3.998022 6.181435 3.176001 7.507210 2.555600 5.096683 6.062018 1.526813 8.524956 0.000000 1.473244 6.007254 2.683747 5.022168 3.762598 4.105909 4.472954 4.140004 4.982460 5.217783 2.423161 4.834873 5.111463 5.996712 4.534054 0.000000 6.011347 1.465970 5.017906 2.705222 3.763046 4.485895 4.101076 5.017778 4.147888 6.062495 4.834039 2.428859 7.302802 5.231830 8.176480 7.223059 0.000000 2.342493 7.040420 4.135657 6.076336 4.692748 4.564142 5.381310 4.423956 6.141515 5.100251 3.632052 5.878358 4.586216 7.037194 3.704167 1.512602 8.304073 0.000000 6.443887 2.437858 4.946506 3.141102 4.422547 5.478684 4.687504 5.972334 4.248269 7.192187 5.126424 3.093287 8.406822 5.304644 9.106608 7.457644 1.513523 8.714860 0.000000 3.741439 2.990582 4.583801 3.492262 2.178362 1.107805 2.756857 2.180060 4.179018 2.744008 3.505969 2.707356 3.486913 5.162637 4.618526 5.198163 4.161073 5.617394 5.371420 0.000000 2.454321 4.117534 4.029164 4.180610 2.174044 1.111695 2.699669 2.164362 4.166358 2.810577 2.822946 3.444401 2.853815 5.073651 3.599070 3.822287 5.473692 4.021316 6.421486 1.776204 0.000000 2.968308 3.743568 3.523202 4.585205 2.176562 2.747415 1.108464 4.163187 2.179320 5.164792 2.710326 3.508663 5.283879 2.712257 5.866585 4.149310 5.193019 4.859986 5.787599 3.100761 2.448724 0.000000 4.106062 2.456370 4.196984 4.027209 2.173579 2.707474 1.110676 4.176066 2.166591 5.114819 3.443646 2.823767 5.618086 2.797307 6.528967 5.466865 3.811943 6.253276 4.646107 2.468110 2.960176 1.775099 0.000000 2.336302 4.659627 3.649894 3.415312 2.854995 2.172931 4.233680 1.110564 5.346674 2.175381 2.740160 3.452513 2.772406 6.639414 2.801154 3.247524 5.690106 3.485333 6.438646 3.093906 2.482739 4.337202 4.732745 0.000000 3.597348 3.646399 4.124393 2.358384 2.798187 2.186179 4.250836 1.109876 5.306162 2.169417 3.337460 2.611936 3.508347 6.681221 4.070337 4.708649 4.376117 5.200985 5.293295 2.593942 3.092900 4.735935 4.453115 1.766257 0.000000 3.613729 3.594674 2.379219 4.149232 2.794578 4.246904 2.190187 5.293024 1.109771 6.685541 2.600397 3.345102 7.146966 2.169849 7.473496 4.333194 4.707056 5.626318 4.574586 4.743559 4.442267 2.603630 3.095690 5.248513 5.429859 0.000000 4.651214 2.350580 3.446406 3.705613 2.867697 4.249492 2.172728 5.369263 1.110818 6.685454 3.461071 2.773916 7.405722 2.171339 8.029073 5.674218 3.261721 6.904580 3.205051 4.360737 4.735016 3.092168 2.475898 5.657954 5.285444 1.768345 0.000000 4.809802 5.799315 6.086836 4.744649 4.727574 3.483497 5.994420 2.161042 7.296887 1.108746 5.153736 4.920242 2.171652 8.519827 2.753863 5.702381 6.515566 5.544120 7.592383 3.706664 3.845038 6.156875 6.075578 2.560636 2.395973 7.453799 7.445986 0.000000 4.887951 4.981299 6.146256 4.650602 4.184015 2.744344 5.138761 2.174375 6.555123 1.107573 5.072486 4.448520 2.168971 7.609063 3.491699 6.092311 5.776005 6.053605 7.057527 2.476007 3.110322 5.315751 4.940931 3.092325 2.568201 6.957152 6.698278 1.763920 0.000000 3.892987 5.958014 5.856597 5.731452 4.230748 2.815073 4.851161 2.789008 6.336459 2.177555 4.677476 5.259578 1.107819 7.152766 2.165924 4.878628 7.157529 4.393098 8.258868 3.096881 2.175910 4.478572 4.935444 3.032726 3.841692 6.585022 6.887098 3.090446 2.563211 0.000000 5.326307 7.008363 7.195301 6.555417 5.583965 4.076022 6.392189 3.506231 7.884163 2.165429 6.064718 6.312682 1.108490 8.781721 2.164002 6.189590 8.001971 5.561104 9.200519 4.161699 3.764827 6.157817 6.366879 3.820262 4.321049 8.148688 8.304569 2.548593 2.406462 1.767755 0.000000 5.746388 4.135992 5.279438 5.906107 4.271067 5.197763 2.791288 6.654214 2.183723 7.681203 4.994992 4.768318 8.041569 1.095989 8.813680 6.782539 5.122008 7.728232 5.377777 5.076139 5.246344 3.035266 2.611359 7.024782 6.893372 3.094899 2.541500 8.646294 7.542784 7.235984 8.802202 0.000000 5.860504 4.750447 4.878206 6.124105 4.747653 6.001639 3.484500 7.313443 2.173272 8.547254 4.995247 5.157982 8.935398 1.096604 9.474576 6.601103 5.620298 7.744692 5.410682 6.142915 6.085467 3.739649 3.788224 7.468548 7.474139 2.502099 2.503147 9.433251 8.587798 8.194023 9.819363 1.766009 0.000000 4.945406 4.950898 4.653826 6.194577 4.223601 5.197241 2.806883 6.594120 2.184487 7.682743 4.443027 5.122505 7.805586 1.095873 8.312171 5.708844 6.144810 6.612164 6.290874 5.410295 4.985599 2.538396 3.207196 6.700512 7.005733 2.540509 3.096784 8.654311 7.775160 6.950957 8.657031 1.768622 1.765175 0.000000 4.722391 7.988910 6.851187 7.176557 6.003471 4.819739 6.840247 4.191115 8.175494 3.504124 5.866866 7.007525 2.177433 9.069711 1.095014 5.014127 9.140081 3.917433 10.080606 5.400808 4.228059 6.375324 7.183632 3.810861 5.135295 8.136035 8.791107 3.734695 4.313888 2.545203 2.458246 9.352431 10.037006 8.741077 0.000000 4.720767 7.513728 6.517747 6.323292 5.765238 4.620843 6.922599 3.492118 8.202706 2.774345 5.631261 6.432052 2.183463 9.324112 1.095480 5.061268 8.472332 4.288459 9.377268 5.218737 4.431620 6.726208 7.271235 3.080561 4.159668 8.127523 8.629041 2.514711 3.739718 3.089613 2.581046 9.629784 10.241252 9.184376 1.767990 0.000000 3.132433 6.674396 5.153173 5.649186 4.589177 3.659984 5.604927 2.938188 6.814685 2.889715 4.241411 5.555501 2.185430 7.862500 1.104935 3.443083 7.823745 2.650149 8.612321 4.493712 3.241098 5.270962 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2.179478 5.572416 6.972543 5.399113 8.247612 2.942159 2.307549 4.457068 4.790930 3.330730 3.901558 6.716259 6.915000 3.094361 2.504331 0.000000 5.640334 6.959948 7.390207 6.734200 5.679107 4.133663 6.438973 3.551611 7.961187 2.172572 6.235530 6.402635 1.108537 8.801770 2.177545 6.659188 7.906243 6.378604 9.257884 4.196151 3.862999 6.151066 6.361981 3.892893 4.338726 8.269348 8.398761 2.480184 2.466033 1.770269 0.000000 5.738386 4.159014 5.444022 5.919990 4.297124 5.195854 2.814227 6.681327 2.200043 7.666582 5.078189 4.757295 7.906117 1.106475 8.452317 6.740464 5.212018 7.578202 5.378346 4.989049 5.233497 3.147820 2.572094 7.106480 6.915947 3.107240 2.540255 8.669457 7.562775 7.101027 8.773678 0.000000 5.830546 4.961890 5.119876 6.257715 4.837466 6.059673 3.518051 7.441682 2.200116 8.631950 5.123110 5.276888 8.897155 1.105318 9.194415 6.494270 5.936868 7.452220 5.697341 6.129028 6.082922 3.799665 3.783641 7.644412 7.637095 2.520243 2.527358 9.559209 8.701461 8.184088 9.864792 1.787091 0.000000 4.953681 5.075503 4.996478 6.314783 4.306515 5.211406 2.817182 6.676183 2.201945 7.699405 4.625219 5.211901 7.696285 1.106860 7.935502 5.692331 6.344924 6.366344 6.507550 5.324924 4.949175 2.592896 3.130550 6.855367 7.112645 2.554259 3.107460 8.691270 7.830035 6.889667 8.633664 1.786774 1.786384 0.000000 4.754820 7.778995 6.922242 7.288140 5.827588 4.591798 6.482004 4.197406 7.857949 3.550275 5.826755 6.944146 2.199857 8.657943 1.105878 5.318577 8.969297 4.555198 10.101687 5.130734 3.888256 5.881600 6.764183 3.915737 5.219176 7.875592 8.526419 3.835591 4.361913 2.538188 2.497255 8.898851 9.656086 8.257832 0.000000 4.647836 7.433113 6.480805 6.489772 5.620140 4.428343 6.658802 3.469298 7.996159 2.834659 5.519823 6.443440 2.198203 9.053031 1.106850 5.179645 8.441703 4.730794 9.547977 5.068984 4.111022 6.310538 6.995033 3.021572 4.276197 7.960381 8.484438 2.647911 3.836081 3.106128 2.562461 9.329869 10.006589 8.841238 1.788240 0.000000 3.073169 6.424750 5.167426 5.707045 4.312704 3.305035 5.158730 2.889899 6.443380 2.900038 4.117341 5.429300 2.201339 7.427669 1.105110 3.719307 7.632507 3.303166 8.633314 4.122253 2.719043 4.679512 5.621018 2.348764 3.913170 6.361062 7.055018 3.293858 3.898997 2.530164 3.104883 7.783150 8.366088 7.143814 1.786127 1.787710 0.000000 2.119213 6.302626 2.692798 4.909903 4.160123 4.629322 5.036359 4.522403 5.423716 5.703703 2.713063 4.994654 5.894180 6.652995 5.078379 1.104865 7.390310 2.201458 7.695255 5.724978 4.515585 4.856779 6.034891 3.583802 4.917434 4.703991 5.895313 5.954088 6.622299 6.054415 6.930745 7.457412 7.162946 6.550164 5.699479 5.215865 4.038680 0.000000 2.120969 6.244337 2.637644 5.423518 4.080785 4.838127 4.384727 5.277885 4.473552 6.504244 2.683684 5.153814 6.519077 5.439202 5.827243 1.105163 7.481375 2.200849 7.664648 5.838440 4.534242 4.031491 5.469151 4.567507 5.778164 3.608886 5.153151 7.007772 7.300226 6.373323 7.598586 6.364649 5.856875 5.185793 6.277386 6.254980 4.722606 1.787862 0.000000 6.214220 2.123547 5.208135 2.438999 4.044737 4.479059 4.808312 4.631810 5.200838 5.568731 5.043783 2.584452 6.905161 6.351634 7.775676 7.406639 1.104426 8.592262 2.188013 4.164771 5.552233 5.821031 4.548609 5.329942 3.789972 5.754850 4.458262 5.959217 5.211818 6.870106 7.583195 6.172914 6.877035 7.173731 8.763599 8.040857 7.439100 7.313521 7.666729 0.000000 6.849927 2.055144 5.991454 3.746945 4.444755 4.895005 4.625051 5.503041 4.902575 6.312509 5.710256 3.285410 7.438371 5.673761 8.463330 8.150518 1.101883 9.274204 2.199217 4.280159 5.827107 5.652277 4.030136 6.331854 4.917362 5.724825 4.132483 6.926007 5.776948 7.147815 8.076175 5.214472 6.183160 6.557106 9.334254 8.922562 8.141555 8.277796 8.286676 1.811076 0.000000 2.683563 7.306929 4.633696 6.775700 4.899731 4.904927 5.068368 5.306004 5.707027 6.010906 3.997768 6.315027 5.423448 6.374340 4.459776 2.179815 8.703631 1.103603 9.252867 5.844364 4.112947 4.256839 5.936531 4.617214 6.183841 5.179398 6.609867 6.566214 6.876829 5.197714 6.361867 7.107252 7.051309 5.781747 4.495183 5.061165 3.469970 3.115980 2.552616 8.847474 9.324121 0.000000 2.689686 7.365612 4.668980 6.378567 4.974996 4.710011 5.650834 4.564970 6.486070 5.144322 4.024033 6.193817 4.664771 7.444547 3.433754 2.180760 8.633746 1.103616 9.285200 5.742316 4.104238 5.055042 6.471626 3.655527 5.396865 5.999819 7.210553 5.436254 6.163156 4.813415 5.557570 8.108991 8.174995 7.038857 3.654100 3.708149 2.470470 2.550284 3.116412 8.551179 9.325308 1.790321 0.000000 3.400553 8.201151 4.856254 7.202157 5.823754 5.968908 6.274221 6.027604 6.733144 6.815341 4.583120 7.028022 6.403955 7.575022 5.213803 2.163910 9.474866 1.105398 9.881708 7.020720 5.385835 5.653215 7.242134 5.103855 6.750996 6.006340 7.502772 7.129641 7.802182 6.441007 7.321242 8.414515 8.112276 7.098685 5.341924 5.473746 4.233189 2.551521 2.546271 9.498757 10.236815 1.790479 1.789924 0.000000 6.844152 2.732429 5.307092 3.987188 4.720010 5.843137 4.627113 6.618471 4.077877 7.815382 5.508902 3.615144 8.853330 4.797031 9.560558 7.853084 2.184935 9.187428 1.103922 5.606102 6.658582 5.716456 4.443513 7.135945 6.088375 4.665409 2.995742 8.440143 7.570434 8.522282 9.690204 4.626067 4.872083 5.863135 10.423064 10.038139 8.968798 7.952789 7.670215 3.106850 2.549980 9.267588 9.509877 9.994263 0.000000 6.237304 2.792745 4.448117 2.818867 4.367730 5.509446 4.832127 5.921505 4.464434 7.227721 4.848315 3.014045 8.412261 5.608826 8.966341 7.113084 2.179948 8.529346 1.102499 5.520364 6.431422 5.904753 4.930447 6.278312 5.225601 4.742775 3.467017 7.665764 7.141858 8.292873 9.281102 5.702375 5.757686 6.571275 9.924154 9.271775 8.350451 6.979911 7.035631 2.513609 3.110116 8.817026 8.778479 9.270416 1.796344 0.000000 7.732688 3.446301 6.146669 4.102972 5.600752 6.503865 5.908427 6.923344 5.623308 8.014437 6.380482 4.185343 9.265756 6.506179 10.046232 8.743784 2.169481 10.101491 1.105957 6.228897 7.477228 7.016540 5.690219 7.483636 6.151426 6.135613 4.572978 8.450612 7.691758 9.109452 10.011142 6.314525 6.641913 7.539150 11.002750 10.366819 9.563049 8.655864 8.707761 2.546345 2.544272 10.322189 10.285278 10.907076 1.790155 1.789454 0.000000 0.4073361 0.2439841 0.1932913 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= 239 239 239 239 239 MxSgAt= 47 MxSgA2= 47. 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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= 14535 NPrTT= 72114 LenC2= 13087 LenP2D= 40638. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 1.56D-03 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 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= 240 240 240 240 240 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -887.583030940028 -887.770468240960 -0.187437300932 -887.919083293022 -0.148615052061 -886.819592051896 1.099491241125 -888.020771508183 -1.201179456287 -888.120011337831 -0.099239829648 -888.131347964332 -0.011336626501 -888.131642637452 -0.000294673120 -888.131669272077 -0.000026634625 -888.131387792405 0.000281479672 -888.131387094750 0.000000697655 -888.131388621024 -0.000001526274 -888.131389650843 -0.000001029820 -888.131389743772 -0.000000092929 -888.131389745772 -0.000000002000 -888.131389746010 -0.000000000238 -888.131389746099 -0.000000000089 -888.131389746095 0.000000000004 -888.131389746 18 8.846350716616e+02 -5.342640366861e+03 1.934891469211e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 203144 IEndB= 203144 NGot= 402653184 MDV= 402527443 LenX= 402527443 LenY= 402466486 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. -2.26291234e-01 -1.82032807e-01 8.05607285e-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 46 47 8 8 8 8 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 1 1 1 1 1 1 1 1 -0.009991402 -0.004159232 0.011797413 0.001417232 0.001543309 0.018668471 0.035217807 0.037073732 -0.043516751 -0.009554601 -0.017205634 -0.065100232 -0.000086317 -0.000304015 0.000076274 -0.007922809 -0.000623538 0.002848448 0.004882223 0.000440170 0.004936387 0.001138343 -0.003354438 -0.008935447 0.003213826 0.003185175 -0.005475629 0.000994663 -0.006678813 -0.001894233 -0.018441359 -0.036351060 0.032910663 0.000135236 0.020378213 0.049927874 -0.001088345 -0.005248322 0.006737527 0.004079943 0.003793781 0.000575731 -0.000404369 0.005459284 -0.001452538 0.000007548 -0.001014584 0.000297592 0.003089849 -0.007980407 0.007540146 -0.010095235 -0.002108455 -0.000049796 0.002663597 0.006003069 -0.009900015 0.002232603 -0.000347795 -0.000966600 0.004480698 0.000247984 -0.002000600 -0.001517187 0.000581932 -0.001672398 -0.001380932 0.001143799 -0.002548467 0.002069594 -0.003349422 0.002510336 -0.001440528 0.000220900 0.002971496 0.000236048 -0.000904841 0.003023425 -0.003196759 0.001684812 0.002898310 -0.002089582 -0.000244661 0.000083935 0.002074496 -0.000128190 0.001133703 -0.000301001 -0.000256871 0.000590816 -0.000514278 -0.000155287 -0.000151193 0.002335286 -0.004628526 0.004771946 0.004336448 0.004358009 -0.000842462 -0.006004842 0.002887176 0.002630337 -0.006149569 0.002315353 0.003406464 -0.001257684 -0.004980978 -0.005264546 -0.000933154 -0.006863685 0.001125895 -0.000940251 0.002640780 -0.000651587 -0.001631649 0.003200851 -0.003806617 0.002673610 -0.000727626 -0.001145358 0.004085364 -0.003105023 -0.005709014 0.000166154 0.002428444 0.004190341 0.001871896 0.010793749 -0.004057458 -0.003770176 0.003553801 -0.003630608 0.001654028 0.002131122 0.004751443 -0.001223923 -0.001442486 -0.000691807 0.004879459 -0.003901557 -0.000941618 0.065100232 0.010986525 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -888.153681018615 -888.153692890265 -0.000011871650 -888.153692046377 0.000000843888 -888.153693004140 -0.000000957763 -888.153693021176 -0.000000017036 -888.153693023751 -0.000000002575 -888.153693024081 -0.000000000331 -888.153693024105 -0.000000000024 -888.153693024124 -0.000000000019 -888.153693024 9 8.836587773173e+02 -5.280763293509e+03 1.904628214963e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 203144 IEndB= 203144 NGot= 402653184 MDV= 402527443 LenX= 402527443 LenY= 402466486 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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0.000015748 -0.000007544 0.000001514 0.000001117 -0.000006901 -0.000008101 -0.000000563 0.000000734 0.000007591 0.000002131 0.000005968 -0.000000872 244.15809999999988 AuxInfo=1/0/N:15,14,18,19,13,9,16,17,10,8,7,6,11,12,5,3,4,1,2/E:(3,4)(7,8)(13,14)(16,17)(18,19)/CRV:13.3,14.3,16.1,17.1/rA:47OOO1O1CCCCCCC3C3CCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s1s3s5;s2s4s5;s10;s9;s13;s1;s2;s16;s17;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000278432 EM64L-G09RevD.01 25-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C15H28O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 244.15809999999988 0 1 AuxInfo=1/0/N:15,14,18,19,13,9,16,17,10,8,7,6,11,12,5,3,4,1,2/E:(3,4)(7,8)(13,14)(16,17)(18,19)/CRV:13.3,14.3,16.1,17.1/rA:47OOO1O1CCCCCCC3C3CCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s1s3s5;s2s4s5;s10;s9;s13;s1;s2;s16;s17;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5432.inp" -scrdir="/scratch/" chk=000278432-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 000278432 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 16 16 16 16 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 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000600 0.000105 0.106469 0.025166 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -5.531824e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1604.3226309445 246 568 246 75 75 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 47 47 47 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 0 0 244.15809999999988 AuxInfo=1/0/N:15,14,18,19,13,9,16,17,10,8,7,6,11,12,5,3,4,1,2/E:(3,4)(7,8)(13,14)(16,17)(18,19)/CRV:13.3,14.3,16.1,17.1/rA:47OOO1O1CCCCCCC3C3CCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s1s3s5;s2s4s5;s10;s9;s13;s1;s2;s16;s17;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.823258 0.000000 2.322700 4.052454 0.000000 4.092934 2.326297 2.979446 0.000000 2.428445 2.426610 2.489635 2.487885 0.000000 2.784849 3.192831 3.752660 3.240677 1.572707 0.000000 3.150215 2.758579 3.265992 3.760149 1.571338 2.544222 0.000000 3.219725 4.013073 4.168028 3.237723 2.649283 1.544545 3.976573 0.000000 3.923584 3.203485 3.255106 4.217765 2.651352 3.979614 1.544633 5.283415 0.000000 4.428418 5.132715 5.689146 4.624067 4.015752 2.577308 5.114600 1.550860 6.551673 0.000000 1.399814 3.676530 1.249534 2.908001 1.540183 2.598573 2.498871 3.174442 3.051862 4.638790 0.000000 3.695442 1.399401 2.892193 1.249768 1.540499 2.503927 2.596995 3.079278 3.198567 4.447091 2.502915 0.000000 4.537144 6.130208 6.300876 5.836914 4.650750 3.143682 5.454673 2.624773 6.954092 1.551303 5.138831 5.472290 0.000000 5.091761 4.309507 4.702894 5.692735 3.997976 5.085620 2.550891 6.524683 1.544499 7.639651 4.460804 4.604752 7.854208 0.000000 4.119151 6.917458 6.129421 6.275787 5.026240 3.773400 5.879066 3.165575 7.262653 2.594619 5.050308 6.021871 1.544957 8.207944 0.000000 1.497009 6.113908 2.729107 5.112671 3.810500 4.262089 4.412021 4.469577 4.845958 5.605343 2.450042 4.921276 5.596900 5.928568 4.818708 0.000000 6.133986 1.497001 5.066350 2.749855 3.815725 4.468234 4.233421 4.974323 4.444837 5.984888 4.910875 2.458278 7.173924 5.457949 8.045140 7.351577 0.000000 2.429230 7.249626 4.221438 6.372927 4.840450 4.893376 5.313433 5.023242 5.930015 5.817609 3.726017 6.110692 5.417170 6.813024 4.343276 1.525070 8.558481 0.000000 6.693026 2.492329 5.145968 3.299300 4.560301 5.564150 4.828193 6.103849 4.540632 7.280325 5.340449 3.209825 8.451612 5.499637 9.171954 7.718919 1.531219 9.066194 0.000000 3.839947 2.899778 4.599738 3.577865 2.173155 1.109160 2.734444 2.183877 4.189369 2.771111 3.521014 2.707128 3.391379 5.118509 4.379592 5.331822 4.087216 5.932546 5.356417 0.000000 2.520931 4.091663 4.084227 4.228479 2.166947 1.104901 2.673076 2.177968 4.151136 2.854232 2.837971 3.448034 2.832948 5.061990 3.259182 3.940245 5.456923 4.282079 6.495264 1.781813 0.000000 2.858208 3.812950 3.637285 4.607016 2.171807 2.712099 1.108630 4.156847 2.181051 5.143104 2.723271 3.518813 5.164386 2.783177 5.432992 4.043874 5.303152 4.682920 5.935469 3.038903 2.369131 0.000000 4.079581 2.481744 4.241109 4.068613 2.171542 2.702675 1.105736 4.186541 2.172442 5.114130 3.449093 2.821631 5.488452 2.765720 6.178042 5.428272 3.891512 6.237545 4.679827 2.423676 2.931484 1.782774 0.000000 2.642150 4.680556 3.779413 3.507455 2.922381 2.175718 4.302369 1.106067 5.483702 2.188622 2.870356 3.523133 2.906436 6.783702 2.865711 3.651188 5.676304 4.166797 6.629786 3.092570 2.491901 4.351739 4.757017 0.000000 3.853847 3.630411 4.201976 2.531643 2.862981 2.187472 4.313597 1.106198 5.458560 2.173441 3.445693 2.699489 3.551598 6.795334 4.152821 5.041269 4.313875 5.802865 5.430530 2.579564 3.094595 4.741137 4.463530 1.768473 0.000000 3.525698 3.916178 2.631363 4.364972 2.911881 4.334244 2.192349 5.481150 1.106174 6.844707 2.712718 3.560627 7.207734 2.180631 7.288625 4.151981 5.111659 5.320868 5.054074 4.788072 4.425365 2.545742 3.096032 5.459460 5.683319 0.000000 4.551230 2.631418 3.407841 3.779686 2.891178 4.303594 2.177177 5.477805 1.106026 6.795604 3.422941 2.859511 7.415020 2.178599 7.831173 5.491678 3.626620 6.709651 3.508115 4.400198 4.725037 3.092496 2.519664 5.761830 5.430228 1.772645 0.000000 5.030759 5.849137 6.177859 4.986320 4.812278 3.517453 6.055274 2.172228 7.427759 1.109504 5.249638 5.068736 2.175848 8.601908 2.853937 6.037258 6.537481 6.221590 7.794595 3.782145 3.848346 6.124024 6.114010 2.498454 2.462422 7.643229 7.607715 0.000000 5.186417 4.905554 6.250244 4.775922 4.284496 2.844130 5.241105 2.180643 6.691285 1.110249 5.204989 4.508482 2.177988 7.693010 3.533301 6.479813 5.622521 6.770200 7.034724 2.587157 3.267615 5.383740 5.007504 3.096066 2.487479 7.146832 6.841731 1.776542 0.000000 4.401958 5.815385 6.218538 5.909091 4.341493 2.849100 4.848103 2.915458 6.374419 2.190753 4.989557 5.317508 1.108452 7.110513 2.179478 5.572415 6.972543 5.399113 8.247612 2.942159 2.307548 4.457067 4.790931 3.330729 3.901558 6.716258 6.914999 3.094361 2.504331 0.000000 5.640334 6.959947 7.390208 6.734200 5.679107 4.133663 6.438972 3.551611 7.961187 2.172572 6.235530 6.402636 1.108537 8.801770 2.177546 6.659187 7.906243 6.378604 9.257884 4.196151 3.862999 6.151066 6.361981 3.892892 4.338725 8.269347 8.398761 2.480184 2.466033 1.770270 0.000000 5.738385 4.159014 5.444021 5.919990 4.297124 5.195853 2.814227 6.681327 2.200042 7.666581 5.078188 4.757294 7.906116 1.106474 8.452317 6.740463 5.212018 7.578201 5.378346 4.989049 5.233497 3.147820 2.572094 7.106479 6.915947 3.107239 2.540255 8.669456 7.562775 7.101027 8.773678 0.000000 5.830545 4.961890 5.119876 6.257714 4.837466 6.059672 3.518051 7.441682 2.200115 8.631949 5.123109 5.276888 8.897155 1.105317 9.194415 6.494270 5.936867 7.452219 5.697341 6.129027 6.082921 3.799665 3.783640 7.644412 7.637095 2.520242 2.527358 9.559208 8.701460 8.184087 9.864791 1.787091 0.000000 4.953681 5.075503 4.996477 6.314782 4.306515 5.211406 2.817182 6.676183 2.201945 7.699405 4.625219 5.211901 7.696285 1.106860 7.935502 5.692330 6.344923 6.366344 6.507550 5.324924 4.949175 2.592896 3.130549 6.855367 7.112645 2.554258 3.107460 8.691269 7.830034 6.889667 8.633664 1.786774 1.786383 0.000000 4.754820 7.778995 6.922242 7.288140 5.827588 4.591798 6.482003 4.197406 7.857949 3.550274 5.826756 6.944146 2.199857 8.657943 1.105878 5.318577 8.969297 4.555198 10.101686 5.130734 3.888257 5.881600 6.764183 3.915737 5.219175 7.875591 8.526419 3.835591 4.361913 2.538188 2.497255 8.898851 9.656085 8.257832 0.000000 4.647837 7.433113 6.480805 6.489772 5.620140 4.428343 6.658802 3.469297 7.996160 2.834660 5.519824 6.443440 2.198203 9.053032 1.106850 5.179644 8.441703 4.730793 9.547977 5.068984 4.111023 6.310538 6.995034 3.021572 4.276197 7.960380 8.484438 2.647911 3.836082 3.106128 2.562461 9.329869 10.006589 8.841238 1.788240 0.000000 3.073168 6.424749 5.167426 5.707044 4.312703 3.305035 5.158729 2.889899 6.443380 2.900038 4.117341 5.429300 2.201339 7.427668 1.105110 3.719306 7.632507 3.303166 8.633313 4.122252 2.719042 4.679511 5.621018 2.348763 3.913170 6.361061 7.055017 3.293857 3.898996 2.530163 3.104883 7.783149 8.366087 7.143813 1.786127 1.787710 0.000000 2.119213 6.302625 2.692798 4.909902 4.160123 4.629323 5.036359 4.522403 5.423716 5.703703 2.713063 4.994654 5.894180 6.652995 5.078379 1.104865 7.390310 2.201458 7.695254 5.724979 4.515585 4.856779 6.034891 3.583803 4.917434 4.703991 5.895313 5.954088 6.622299 6.054415 6.930745 7.457411 7.162945 6.550163 5.699480 5.215866 4.038680 0.000000 2.120969 6.244336 2.637644 5.423518 4.080785 4.838127 4.384727 5.277884 4.473552 6.504243 2.683684 5.153814 6.519076 5.439202 5.827243 1.105163 7.481374 2.200849 7.664647 5.838440 4.534242 4.031491 5.469151 4.567507 5.778164 3.608886 5.153151 7.007771 7.300226 6.373322 7.598586 6.364649 5.856875 5.185793 6.277386 6.254979 4.722605 1.787862 0.000000 6.214220 2.123547 5.208135 2.439000 4.044737 4.479058 4.808312 4.631810 5.200837 5.568730 5.043783 2.584451 6.905161 6.351635 7.775676 7.406639 1.104426 8.592262 2.188013 4.164771 5.552233 5.821031 4.548609 5.329943 3.789972 5.754849 4.458261 5.959217 5.211817 6.870106 7.583194 6.172914 6.877034 7.173731 8.763599 8.040857 7.439100 7.313521 7.666729 0.000000 6.849927 2.055145 5.991455 3.746945 4.444755 4.895005 4.625051 5.503041 4.902575 6.312509 5.710256 3.285410 7.438371 5.673762 8.463331 8.150518 1.101884 9.274205 2.199218 4.280159 5.827107 5.652277 4.030136 6.331855 4.917362 5.724825 4.132483 6.926007 5.776948 7.147815 8.076175 5.214472 6.183160 6.557106 9.334254 8.922563 8.141554 8.277796 8.286676 1.811076 0.000000 2.683563 7.306928 4.633695 6.775700 4.899730 4.904927 5.068367 5.306003 5.707027 6.010905 3.997767 6.315027 5.423448 6.374340 4.459775 2.179814 8.703631 1.103603 9.252866 5.844364 4.112947 4.256839 5.936531 4.617214 6.183840 5.179397 6.609866 6.566213 6.876828 5.197713 6.361867 7.107252 7.051309 5.781747 4.495184 5.061165 3.469969 3.115980 2.552616 8.847473 9.324121 0.000000 2.689686 7.365611 4.668980 6.378566 4.974996 4.710011 5.650833 4.564969 6.486070 5.144322 4.024033 6.193817 4.664771 7.444547 3.433754 2.180759 8.633746 1.103616 9.285199 5.742316 4.104238 5.055042 6.471626 3.655526 5.396865 5.999818 7.210552 5.436253 6.163156 4.813415 5.557570 8.108990 8.174994 7.038857 3.654100 3.708149 2.470469 2.550284 3.116411 8.551179 9.325308 1.790321 0.000000 3.400553 8.201150 4.856255 7.202157 5.823754 5.968908 6.274221 6.027604 6.733144 6.815341 4.583120 7.028022 6.403954 7.575022 5.213802 2.163910 9.474866 1.105398 9.881708 7.020720 5.385834 5.653215 7.242134 5.103855 6.750995 6.006340 7.502772 7.129640 7.802182 6.441006 7.321241 8.414514 8.112276 7.098685 5.341924 5.473745 4.233189 2.551521 2.546272 9.498757 10.236815 1.790479 1.789924 0.000000 6.844152 2.732429 5.307092 3.987188 4.720010 5.843137 4.627113 6.618471 4.077877 7.815382 5.508902 3.615144 8.853331 4.797032 9.560558 7.853084 2.184935 9.187428 1.103922 5.606102 6.658582 5.716457 4.443513 7.135946 6.088376 4.665409 2.995742 8.440143 7.570434 8.522282 9.690204 4.626068 4.872083 5.863135 10.423065 10.038139 8.968798 7.952789 7.670215 3.106850 2.549981 9.267588 9.509877 9.994263 0.000000 6.237303 2.792745 4.448117 2.818867 4.367730 5.509446 4.832127 5.921505 4.464434 7.227720 4.848315 3.014044 8.412260 5.608826 8.966341 7.113084 2.179948 8.529346 1.102499 5.520363 6.431422 5.904753 4.930447 6.278312 5.225602 4.742775 3.467016 7.665763 7.141858 8.292872 9.281101 5.702374 5.757685 6.571274 9.924153 9.271774 8.350451 6.979911 7.035630 2.513609 3.110116 8.817026 8.778478 9.270415 1.796344 0.000000 7.732688 3.446301 6.146668 4.102971 5.600752 6.503865 5.908427 6.923344 5.623308 8.014436 6.380482 4.185342 9.265756 6.506180 10.046232 8.743784 2.169481 10.101491 1.105957 6.228897 7.477228 7.016540 5.690218 7.483636 6.151426 6.135613 4.572978 8.450611 7.691757 9.109452 10.011142 6.314526 6.641913 7.539150 11.002749 10.366819 9.563048 8.655863 8.707761 2.546345 2.544273 10.322188 10.285278 10.907075 1.790155 1.789454 0.000000 C15H28O4 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 0 0 244.15809999999988 AuxInfo=1/0/N:15,14,18,19,13,9,16,17,10,8,7,6,11,12,5,3,4,1,2/E:(3,4)(7,8)(13,14)(16,17)(18,19)/CRV:13.3,14.3,16.1,17.1/rA:47OOO1O1CCCCCCC3C3CCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s1s3s5;s2s4s5;s10;s9;s13;s1;s2;s16;s17;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4073361 0.2439841 0.1932913 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= 14535 NPrTT= 72114 LenC2= 13087 LenP2D= 40638. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 1.56D-03 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 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= 240 240 240 240 240 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -887.606185558030 -887.778821688481 -0.172636130451 -887.853706558467 -0.074884869985 -887.077476678244 0.776229880223 -888.098976311193 -1.021499632949 -888.151061419088 -0.052085107895 -888.153555585392 -0.002494166304 -888.153716436607 -0.000160851215 -888.153727024154 -0.000010587547 -888.153736441484 -0.000009417330 -888.153793612178 -0.000057170694 -888.153794975762 -0.000001363584 -888.153794381841 0.000000593920 -888.153795051315 -0.000000669473 -888.153795069746 -0.000000018431 -888.153795069893 -0.000000000147 -888.153795069992 -0.000000000099 -888.153795070000 -0.000000000007 -888.153795070 18 8.836583986927e+02 -5.280762976632e+03 1.904628151925e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 203560 IEndB= 203560 NGot= 402653184 MDV= 402527027 LenX= 402527027 LenY= 402466070 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= 47. Will process 48 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 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= 402652464 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= 800000000 NMat= 144 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= 144 NMatS0= 144 NMatT0= 0 NMatD0= 144 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 1.28D-14 1.00D-09 XBig12= 1.80D+02 3.91D+00. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 1.28D-14 1.00D-09 XBig12= 1.27D+02 3.12D+00. 141 vectors produced by pass 2 Test12= 1.28D-14 1.00D-09 XBig12= 2.05D-01 3.75D-02. 141 vectors produced by pass 3 Test12= 1.28D-14 1.00D-09 XBig12= 5.31D-05 4.41D-04. 61 vectors produced by pass 4 Test12= 1.28D-14 1.00D-09 XBig12= 3.67D-09 4.69D-06. 3 vectors produced by pass 5 Test12= 1.28D-14 1.00D-09 XBig12= 1.93D-13 4.17D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 628 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 175.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 203.792 -5.504 169.524 1.209 -0.430 153.113 290.483 -8.999 252.248 -2.895 -6.440 288.821 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6312.600S 2018-03-25T13:21:20.000+02:00 -18.80338 -18.80222 -18.75619 -18.75590 -10.02454 -10.02434 -9.95629 -9.95529 -9.94195 -9.89946 -9.89915 -9.89728 -9.89148 -9.88576 -9.88541 -9.88498 -9.88090 -9.87942 -9.87581 -1.00703 -1.00126 -0.92853 -0.92397 -0.76190 -0.71570 -0.70394 -0.69739 -0.68528 -0.65329 -0.60434 -0.59891 -0.59470 -0.56648 -0.54972 -0.52256 -0.51962 -0.48935 -0.48867 -0.45991 -0.43575 -0.42368 -0.41688 -0.41117 -0.40952 -0.40206 -0.39471 -0.39302 -0.38198 -0.37429 -0.36342 -0.36253 -0.35259 -0.35195 -0.34899 -0.34681 -0.33901 -0.33130 -0.32728 -0.32380 -0.32016 -0.31655 -0.31341 -0.30556 -0.29807 -0.29678 -0.28726 -0.28271 -0.28148 -0.27019 -0.26910 -0.26186 -0.25515 -0.24886 -0.22264 -0.21847 -0.04674 -0.04319 0.03981 0.06397 0.06892 0.08600 0.08724 0.09454 0.09761 0.10049 0.10406 0.11519 0.12175 0.12428 0.13301 0.13437 0.13924 0.14417 0.14713 0.15419 0.15502 0.15850 0.16277 0.16469 0.16713 0.16940 0.17532 0.17856 0.18223 0.18543 0.18628 0.18915 0.19240 0.19514 0.19647 0.19927 0.20393 0.20862 0.21256 0.21984 0.22381 0.22876 0.24149 0.24358 0.24456 0.25361 0.25752 0.26531 0.26899 0.27158 0.27653 0.27882 0.28343 0.28875 0.29085 0.29984 0.30767 0.31698 0.32156 0.32190 0.32614 0.33234 0.33835 0.34653 0.36481 0.37631 0.38246 0.38640 0.39274 0.40007 0.41400 0.42247 0.43038 0.43825 0.44572 0.45385 0.45719 0.46324 0.46947 0.48112 0.48956 0.49828 0.51869 0.52637 0.53057 0.54863 0.56416 0.57445 0.58896 0.60664 0.61419 0.64031 0.67847 0.73879 0.75245 0.76529 0.77497 0.79966 0.81291 0.81771 0.84031 0.85040 0.86082 0.86960 0.88207 0.88927 0.90284 0.91986 0.92668 0.93664 0.94477 0.95649 0.97063 0.98947 1.00786 1.02313 1.03715 1.04625 1.05196 1.06168 1.06961 1.07403 1.07949 1.08268 1.08733 1.09318 1.10634 1.10894 1.12108 1.12425 1.13571 1.15497 1.16365 1.17896 1.19293 1.21244 1.22361 1.24834 1.26004 1.27845 1.29486 1.30245 1.31793 1.36609 1.37301 1.40388 1.51574 1.53779 1.72821 1.73815 1.79634 1.85268 22.41228 22.49168 22.49457 22.50752 22.52142 22.56605 22.60990 22.61702 22.61924 22.64988 22.66477 22.67831 22.68871 22.69843 22.72300 41.52354 41.52706 41.58385 41.61007 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 46 47 O O O O 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 H H H H H H H H -0.280028 -0.276436 -0.221144 -0.223175 0.129738 -0.425941 -0.386643 -0.417127 -0.385987 -0.387039 0.173184 0.178650 -0.370598 -0.701972 -0.704290 -0.222304 -0.261907 -0.678719 -0.666418 0.206754 0.234825 0.201620 0.219213 0.218369 0.234377 0.222857 0.220067 0.197860 0.192903 0.205208 0.195396 0.211210 0.219927 0.206942 0.210599 0.209641 0.235224 0.233122 0.226480 0.232826 0.220473 0.227129 0.231450 0.214095 0.222869 0.260644 0.216077 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 O O O O C C C C C C C C C C C C C C C -0.280028 -0.276436 -0.221144 -0.223175 0.129738 0.015639 0.034189 0.035619 0.056937 0.003723 0.173184 0.178650 0.030006 -0.063893 -0.048825 0.237298 0.191392 -0.006045 0.033172 0.00000 -2.47264475e-01 -4.41520251e-02 9.74391274e-01 2.03792083e+02 -5.50426288e+00 1.69524414e+02 1.20892994e+00 -4.30415164e-01 1.53112974e+02 -20.2991 -7.0405 -0.0010 -0.0007 -0.0006 5.9231 13.4922 25.0569 27.9380 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -15.1779 19.2324 26.9177 45.0683 47.8086 51.6603 63.5520 77.2966 85.3530 102.1526 104.7586 108.5701 135.7164 165.7382 174.1830 187.3497 212.3932 218.4899 223.5531 236.9373 244.3636 251.2989 266.1573 276.7030 295.0563 315.0537 333.3541 350.3483 358.0541 386.5621 436.6651 459.2950 543.0228 582.8423 642.0853 708.3263 722.1747 736.5030 741.2910 758.5266 784.7141 795.7666 798.1918 818.0877 831.3516 840.7804 850.6890 857.9354 895.1464 928.5150 960.6755 990.0155 1001.3045 1014.1462 1024.8510 1034.9880 1050.7232 1072.3139 1082.0279 1096.4176 1097.9816 1111.8663 1117.5343 1119.0107 1133.1089 1134.2590 1148.8698 1155.8325 1168.4450 1218.0647 1238.4622 1248.0282 1264.0481 1279.1345 1279.7645 1290.3013 1300.7436 1309.3436 1332.1765 1341.5049 1350.5523 1353.3560 1355.0262 1358.7647 1374.0265 1385.9897 1386.8636 1393.0388 1399.2670 1446.6026 1455.0940 1460.1975 1462.6102 1462.8769 1465.7681 1471.0579 1472.4569 1474.5069 1475.7511 1477.8305 1483.7140 1484.6033 1486.0247 1486.6293 1494.2470 1614.6989 1646.5412 2957.0202 2970.6369 2971.8200 2976.2118 2979.0832 2984.4225 2992.9710 2994.3845 2997.1643 3000.5001 3010.6153 3010.6967 3026.4907 3026.9561 3036.0911 3042.5174 3053.0471 3065.6798 3066.4633 3068.4046 3072.6822 3073.7275 3076.5659 3086.6016 3090.6199 3093.5091 3105.2749 3118.6425 2.8170 3.0856 3.7387 3.0248 2.4644 2.9932 2.4644 3.0802 2.6406 2.6610 3.2042 5.0920 4.0537 1.8054 1.7291 2.8001 1.6453 1.2762 2.0216 1.4422 1.8814 1.8629 2.2699 2.9390 4.0572 2.7098 2.8259 3.1232 3.8618 3.3644 3.2805 2.5982 4.9879 4.0500 2.5435 2.9078 1.5790 1.3278 3.3778 2.4925 1.5913 1.5018 2.1405 1.4775 2.2568 3.4149 1.5541 1.5596 1.8449 2.0579 1.8231 1.8996 1.9443 2.6555 2.4508 3.7777 2.4065 2.4933 3.1574 2.0272 1.8894 2.3045 2.2897 2.4213 2.4833 1.6416 3.8528 1.7432 1.7512 1.5303 1.3095 1.1328 1.3732 1.1206 1.2566 1.2314 1.1687 1.2672 1.2939 1.4640 1.3580 1.3639 1.3062 1.4340 1.4157 1.2145 1.2219 1.2315 1.2640 1.0773 1.0943 1.0768 1.0434 1.0410 1.0850 1.0614 1.0596 1.0699 1.0425 1.0502 1.0685 1.0760 1.0526 1.0723 1.0723 10.9023 11.0367 1.0602 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