Gaussian 09 GINC-KIMIK2020 CBGUSER 000126987 EM64L-G09RevD.01 7-Jul-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 320.12179999999984 0 1 AuxInfo=1/0/N:23,18,20,15,16,17,14,19,21,13,22,12,11,8,6,5,7,9,4,10,2,3,1/rA:45OOOOOOOOOOOCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s1s2;s4s12;s5s13;s1s14;s3;s6s16;s2s16;s7s17;s8s12;s9s19;s3s10s21;s11s15;s13;s14;s15;s16;s17;s18;s18;s19;s20;s20;s21;s22;s23;s23;s4;s5;s6;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8676.inp" -scrdir="/scratch/" chk=000126987.chk nprocshared=4 mem=7GB #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 000126987 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 16 16 16 16 16 16 16 16 16 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 16 17 17 18 18 19 19 20 20 21 21 22 23 23 12 15 12 18 16 22 13 38 14 39 17 40 19 41 20 42 21 43 22 44 23 45 13 20 14 24 15 25 23 26 17 18 27 19 28 29 30 21 31 32 33 22 34 35 36 37 1.4397 1.4423 1.4285 1.416 1.4286 1.4256 1.4137 0.9724 1.4154 0.9722 1.4252 0.9724 1.4284 0.9726 1.4173 0.9724 1.4274 0.9725 1.4273 0.9716 1.4181 0.9725 1.5253 1.5206 1.5139 1.0969 1.5246 1.0959 1.5189 1.097 1.5305 1.5254 1.0984 1.5287 1.0965 1.0914 1.096 1.5288 1.097 1.095 1.0912 1.5286 1.0966 1.0961 1.0951 1.0939 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 16 13 14 17 19 20 21 22 23 1 1 1 2 2 13 4 4 4 12 12 14 5 5 5 13 13 15 1 1 1 14 14 23 3 3 3 17 17 18 6 6 6 16 16 19 2 2 2 16 16 29 7 7 7 17 17 21 8 8 8 12 12 32 9 9 9 19 19 22 3 3 3 10 10 21 11 11 11 15 15 36 1 2 3 4 5 6 7 8 9 10 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 15 18 22 38 39 40 41 42 43 44 45 2 13 20 13 20 20 12 14 24 14 24 24 13 15 25 15 25 25 14 23 26 23 26 26 17 18 27 18 27 27 16 19 28 19 28 28 16 29 30 29 30 30 17 21 31 21 31 31 12 32 33 32 33 33 19 22 34 22 34 34 10 21 35 21 35 35 15 36 37 36 37 37 108.6161 111.7346 112.5603 107.4504 108.4767 108.0062 107.4124 107.2495 108.0434 108.5493 107.5369 109.884 104.4338 110.1529 109.5095 109.7638 112.9665 113.2652 112.6589 107.7999 101.299 112.0663 109.7016 111.8822 110.9329 108.2812 101.2144 111.478 113.0044 106.9658 109.4221 106.3967 112.9484 111.7361 109.1253 109.9477 107.553 109.1426 111.7315 110.6093 107.7597 109.3023 109.3095 107.3012 110.7866 111.2607 108.7991 108.5639 112.9174 109.8726 106.3282 109.2409 109.8007 108.0144 109.4505 106.3903 111.2236 111.0112 110.5889 108.7356 109.9053 103.9209 111.81 113.3314 108.8281 109.3897 108.2596 106.8232 111.3313 109.7881 111.1198 109.7405 110.5277 109.7079 107.9338 106.8054 112.0247 108.8133 107.6234 108.5524 111.5153 111.3214 108.9014 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D124 D125 D126 D127 D128 D129 D130 D131 D132 15 15 15 12 12 12 18 18 18 12 12 12 22 22 22 16 16 16 38 38 38 39 39 39 40 40 40 41 41 41 42 42 42 43 43 43 44 44 44 45 45 45 1 1 1 2 2 2 20 20 20 1 1 1 2 2 2 13 13 13 4 4 4 12 12 12 24 24 24 5 5 5 13 13 13 25 25 25 1 1 1 14 14 14 26 26 26 3 3 3 18 18 18 27 27 27 3 3 3 17 17 17 27 27 27 6 6 6 16 16 16 28 28 28 7 7 7 17 17 17 31 31 31 9 9 9 19 19 19 34 34 34 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 12 12 12 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 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 12 12 12 15 15 15 12 12 12 18 18 18 16 16 16 22 22 22 13 13 13 14 14 14 17 17 17 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 13 13 13 13 13 13 13 13 13 20 20 20 20 20 20 20 20 20 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 23 23 23 23 23 23 23 23 23 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 2 13 20 14 23 26 1 13 20 16 29 30 17 18 27 10 21 35 12 14 24 13 15 25 16 19 28 17 21 31 12 32 33 19 22 34 3 21 35 15 36 37 4 14 24 4 14 24 4 14 24 8 32 33 8 32 33 8 32 33 5 15 25 5 15 25 5 15 25 1 23 26 1 23 26 1 23 26 11 36 37 11 36 37 11 36 37 6 19 28 6 19 28 6 19 28 2 29 30 2 29 30 2 29 30 7 21 31 7 21 31 7 21 31 9 22 34 9 22 34 9 22 34 3 10 35 3 10 35 3 10 35 -95.0636 22.3107 143.8878 3.3859 126.0565 -116.1761 -65.829 -179.9933 55.4532 -179.9993 -62.3558 60.5925 63.1945 -174.94 -58.2961 178.9058 -62.1674 61.8519 172.0934 57.8511 -63.3283 -55.4135 56.7979 -178.659 59.5171 -61.8927 -179.7182 57.9322 179.1673 -61.3201 -178.5796 -55.8918 60.4274 60.8177 -60.6625 179.5921 82.353 -38.159 -158.7887 -58.491 62.4901 -179.7908 -159.9392 -39.0397 77.8293 -42.3074 78.5921 -164.5389 80.3608 -158.7397 -41.8707 -56.8289 -178.3602 58.1926 -177.9495 60.5193 -62.9279 59.5243 -62.007 174.5458 -80.8407 160.986 40.5782 157.8341 39.6609 -80.747 39.2485 -78.9248 160.6674 -146.4332 93.1219 -30.3709 -27.575 -148.0198 88.4873 91.7457 -28.6991 -152.192 60.4997 -58.0623 -179.9096 179.5312 60.9692 -60.878 -55.5451 -174.1072 64.0456 -176.3915 -55.8802 65.2884 64.265 -175.2237 -54.0551 -55.7817 64.7296 -174.1018 -61.2221 177.0136 58.5811 59.5269 -62.2374 179.3301 -178.7679 59.4677 -58.9648 -69.8103 170.0622 46.47 169.6826 49.5552 -74.0371 47.0716 -73.0559 163.3519 72.5467 -167.8472 -44.3706 -168.1796 -48.5735 74.903 -44.347 75.2591 -161.2643 174.1488 -65.8337 51.4716 53.8738 173.8913 -68.8034 -68.8407 51.1768 168.4821 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 270 270 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 16653 NPrTT= 84804 LenC2= 14371 LenP2D= 44701. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 1.48D-03 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 Using GEDIIS/GDIIS optimizer. local minimum Step number 27 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00153 0.00401 0.00460 0.00510 0.00558 0.00595 0.00721 0.00817 0.00900 0.01130 0.01313 0.01406 0.01421 0.01449 0.01464 0.01504 0.01636 0.02484 0.03028 0.03180 0.03254 0.03572 0.04193 0.04439 0.04623 0.04771 0.04886 0.05018 0.05087 0.05158 0.05260 0.05397 0.05474 0.05593 0.05651 0.05778 0.06014 0.06074 0.06122 0.06204 0.06278 0.06370 0.06540 0.06664 0.07076 0.07302 0.07674 0.07951 0.08263 0.09309 0.10171 0.11111 0.11184 0.11366 0.11603 0.11810 0.12476 0.13137 0.13360 0.13774 0.14236 0.14760 0.14887 0.15846 0.16000 0.16004 0.16063 0.16124 0.16147 0.16251 0.16638 0.16970 0.17418 0.18568 0.19157 0.19358 0.19778 0.20682 0.21271 0.22196 0.22611 0.24050 0.26676 0.27352 0.28494 0.28736 0.29177 0.29355 0.29707 0.30104 0.30629 0.31584 0.32479 0.33397 0.33859 0.33979 0.33988 0.34030 0.34099 0.34126 0.34153 0.34242 0.34334 0.34358 0.34434 0.34580 0.34772 0.35781 0.38008 0.38496 0.39698 0.41326 0.41448 0.41651 0.42317 0.42690 0.43021 0.43461 0.43701 0.44389 0.47190 0.52310 0.52827 0.52872 0.52902 0.52913 0.52934 0.53052 0.53658 RFO step: Lambda=-5.54179099D-08. 1 2 3 0.00137334 0.00000173 0.00000000 0.00000050 0.00000008 0.00000008 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 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 D124 D125 D126 D127 D128 D129 D130 D131 D132 2.78471 2.85211 2.76241 2.77517 2.78930 2.82266 2.74092 1.87380 2.76639 1.87589 2.79728 1.87849 2.76971 1.87483 2.76963 1.86788 2.75621 1.87715 2.68156 1.87312 2.77687 1.87348 2.91188 2.89495 2.91987 2.10055 2.92135 2.08305 2.88799 2.09747 2.92756 2.88928 2.11433 2.90008 2.08157 2.09562 2.08928 2.90175 2.11203 2.09468 2.09757 2.91563 2.10540 2.09283 2.09399 2.08578 1.90646 2.03013 1.99220 1.87759 1.90407 1.89730 1.88664 1.91123 1.86621 1.92452 1.87528 1.94104 1.80750 1.89021 1.85569 1.93434 2.03172 1.95814 2.00118 1.93988 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0.00139 -0.00043 -0.00046 -0.00038 -0.00036 -0.00038 -0.00030 -0.00041 -0.00043 -0.00035 -0.00013 -0.00008 -0.00024 -0.00009 -0.00004 -0.00020 -0.00001 0.00004 -0.00012 0.00000 -0.00017 0.00010 -0.00009 -0.00026 0.00001 -0.00021 -0.00038 -0.00010 0.00047 0.00044 0.00038 0.00030 0.00027 0.00022 0.00064 0.00061 0.00055 -0.00027 -0.00031 -0.00033 -0.00027 -0.00031 -0.00032 -0.00019 -0.00024 -0.00025 0.00001 0.00002 0.00006 0.00003 0.00004 0.00008 0.00005 0.00006 0.00010 2.78446 2.85212 2.76234 2.77493 2.78904 2.82265 2.74103 1.87382 2.76638 1.87590 2.79707 1.87847 2.76971 1.87486 2.76961 1.86789 2.75614 1.87716 2.68155 1.87313 2.77681 1.87350 2.91191 2.89501 2.91988 2.10052 2.92155 2.08304 2.88802 2.09741 2.92774 2.88926 2.11433 2.90005 2.08158 2.09567 2.08934 2.90177 2.11206 2.09468 2.09759 2.91553 2.10543 2.09284 2.09399 2.08581 1.90636 2.03013 1.99234 1.87761 1.90410 1.89743 1.88647 1.91126 1.86620 1.92452 1.87537 1.94110 1.80745 1.89019 1.85558 1.93445 2.03171 1.95807 2.00120 1.93986 1.77864 1.86838 1.90735 1.97795 2.00625 1.82724 1.79728 1.90719 1.94984 1.83255 1.90041 1.84678 2.02543 1.93740 1.91108 1.92422 1.86984 1.91129 1.96197 1.90395 1.89174 1.95539 1.91121 1.81797 1.92543 1.91023 1.94150 1.86365 1.92921 1.92645 1.90173 1.91659 1.92510 1.95462 1.85332 1.91137 1.95546 1.89904 1.88848 1.87845 1.94579 1.93991 1.87772 1.90124 1.91873 1.93285 1.89608 1.93895 1.91044 1.88761 1.89751 1.87290 1.87883 1.91924 1.99643 1.84791 1.94690 1.93280 1.94768 1.83491 1.91897 1.91427 1.91345 -1.54549 0.44079 2.60797 -0.00744 2.17245 -2.05799 -0.91090 -2.86684 1.19292 2.73214 -1.48488 0.64965 1.02266 -3.12049 -1.07232 3.05055 -1.07587 1.04841 2.98987 0.97183 -1.20206 -1.15867 0.90181 3.04769 1.02035 -1.12181 3.08336 0.76986 2.90947 -1.33844 3.12706 -1.10084 1.04653 -0.85310 -2.95178 1.24494 1.36277 -0.72008 -2.87111 -1.03256 1.11134 -3.09883 -2.84468 -0.69567 1.30604 -0.79758 1.35143 -2.93005 1.36660 -2.76757 -0.76586 -1.23614 2.94819 0.86892 2.91326 0.81440 -1.26487 0.79019 -1.30867 2.89525 -1.29924 2.80569 0.73097 2.86451 0.68625 -1.38847 0.89172 -1.28655 2.92193 -2.58616 1.59810 -0.59833 -0.42651 -2.52544 1.56132 1.61824 -0.48069 -2.67712 1.12721 -1.03327 -3.13858 -3.09405 1.02866 -1.07665 -0.88437 -3.04484 1.13303 -3.04410 -0.91002 1.23173 1.15411 -2.99500 -0.85325 -0.94469 1.18938 -2.95206 -1.16991 3.02924 0.91896 0.94648 -1.13756 3.03535 3.05233 0.96829 -1.14199 -1.11448 3.08829 1.00095 3.00884 0.92841 -1.15892 0.88552 -1.19491 3.00094 1.05663 -3.13647 -1.07179 -3.08748 -0.99739 1.06729 -0.99396 1.09612 -3.12238 3.13668 -1.06699 1.02970 1.02417 3.10368 -1.08282 -1.03434 1.04518 -3.14132 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000067 0.000010 0.005424 0.001373 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.412887e-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 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 16 17 17 18 18 19 19 20 20 21 21 22 23 23 12 15 12 18 16 22 13 38 14 39 17 40 19 41 20 42 21 43 22 44 23 45 13 20 14 24 15 25 23 26 17 18 27 19 28 29 30 21 31 32 33 22 34 35 36 37 1.4736 1.5093 1.4618 1.4686 1.476 1.4937 1.4504 0.9916 1.4639 0.9927 1.4803 0.9941 1.4657 0.9921 1.4656 0.9884 1.4585 0.9933 1.419 0.9912 1.4695 0.9914 1.5409 1.5319 1.5451 1.1116 1.5459 1.1023 1.5283 1.1099 1.5492 1.5289 1.1189 1.5347 1.1015 1.109 1.1056 1.5355 1.1176 1.1085 1.11 1.5429 1.1141 1.1075 1.1081 1.1037 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 16 13 14 17 19 20 21 22 23 1 1 1 2 2 13 4 4 4 12 12 14 5 5 5 13 13 15 1 1 1 14 14 23 3 3 3 17 17 18 6 6 6 16 16 19 2 2 2 16 16 29 7 7 7 17 17 21 8 8 8 12 12 32 9 9 9 19 19 22 3 3 3 10 10 21 11 11 11 15 15 36 1 2 3 4 5 6 7 8 9 10 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 15 18 22 38 39 40 41 42 43 44 45 2 13 20 13 20 20 12 14 24 14 24 24 13 15 25 15 25 25 14 23 26 23 26 26 17 18 27 18 27 27 16 19 28 19 28 28 16 29 30 29 30 30 17 21 31 21 31 31 12 32 33 32 33 33 19 22 34 22 34 34 10 21 35 21 35 35 15 36 37 36 37 37 109.2323 116.3181 114.1445 107.5782 109.0951 108.7071 108.0963 109.5053 106.9258 110.2668 107.4456 111.2133 103.5621 108.3008 106.323 110.8296 116.4089 112.1934 114.6591 111.1467 101.9083 107.051 109.2788 113.3247 114.9513 104.6951 102.9707 109.2751 111.7222 104.9912 108.8755 105.8198 116.0655 110.9982 109.4949 110.253 107.1319 109.5 112.4163 109.0919 108.3885 112.0238 109.5028 104.1565 110.329 109.4597 111.2355 106.7817 110.5273 110.3702 108.9588 109.8156 110.3121 111.9922 106.186 109.5186 112.0391 108.8048 108.2008 107.6258 111.4863 111.1495 107.5856 108.9354 109.9325 110.742 108.6368 111.093 109.4673 108.1504 108.7174 107.3087 107.6521 109.9648 114.3849 105.8768 111.5491 110.7357 111.595 105.1285 109.9499 109.6885 109.6313 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D123 D124 D125 D126 D127 D128 D129 D130 D131 15 15 15 12 12 12 18 18 18 12 12 12 22 22 22 16 16 16 38 38 38 39 39 39 40 40 40 41 41 41 42 42 42 43 43 43 44 44 44 45 45 45 1 1 1 2 2 2 20 20 20 1 1 1 2 2 2 13 13 13 4 4 4 12 12 12 24 24 24 5 5 5 13 13 13 25 25 25 1 1 1 14 14 14 26 26 26 3 3 3 18 18 18 27 27 27 3 3 3 17 17 17 27 27 27 6 6 6 16 16 16 28 28 28 7 7 7 17 17 17 31 31 31 9 9 9 19 19 19 34 34 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 12 12 12 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 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 12 12 12 15 15 15 12 12 12 18 18 18 16 16 16 22 22 22 13 13 13 14 14 14 17 17 17 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 13 13 13 13 13 13 13 13 13 20 20 20 20 20 20 20 20 20 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 23 23 23 23 23 23 23 23 23 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 2 13 20 14 23 26 1 13 20 16 29 30 17 18 27 10 21 35 12 14 24 13 15 25 16 19 28 17 21 31 12 32 33 19 22 34 3 21 35 15 36 37 4 14 24 4 14 24 4 14 24 8 32 33 8 32 33 8 32 33 5 15 25 5 15 25 5 15 25 1 23 26 1 23 26 1 23 26 11 36 37 11 36 37 11 36 37 6 19 28 6 19 28 6 19 28 2 29 30 2 29 30 2 29 30 7 21 31 7 21 31 7 21 31 9 22 34 9 22 34 9 22 34 3 10 35 3 10 35 3 10 -88.6376 25.1757 149.3483 -0.325 124.5849 -117.8053 -52.1115 -164.184 68.4228 156.41 -85.2134 37.0913 58.5927 -178.7867 -61.4415 174.787 -61.6412 60.0738 171.2716 55.6449 -68.9036 -66.4083 51.6394 174.5978 58.5073 -64.2332 176.714 44.1808 166.7704 -76.6164 179.2248 -63.0163 60.0163 -48.8996 -169.1517 71.3059 78.0574 -41.2826 -164.526 -59.2041 63.6311 -177.5976 -162.9615 -39.8313 74.8532 -45.6713 77.4589 -167.8566 78.3242 -158.5455 -43.8611 -70.8176 168.9267 49.795 166.9335 46.6779 -72.4539 45.2871 -74.9686 165.8997 -74.4032 160.7955 41.9206 164.1577 39.3564 -79.5185 51.1261 -73.6752 167.4499 -148.2497 91.4974 -34.3538 -24.5184 -144.7712 89.3775 92.6369 -27.616 -153.4672 64.6091 -59.1758 -179.8056 -177.2552 58.96 -61.6699 -50.6471 -174.4319 64.9382 -174.4065 -52.1359 70.5863 66.1309 -171.5985 -48.8763 -54.1264 68.1443 -169.1336 -67.0308 173.5723 52.6465 54.2345 -65.1623 173.9118 174.8976 55.5008 -65.4251 -63.8815 176.9207 57.3285 172.3762 53.1784 -66.4138 50.6999 -68.4979 171.9099 60.5558 -179.6887 -61.3906 -176.8843 -57.1288 61.1693 -56.9388 62.8167 -178.8852 179.7184 -61.1348 58.9941 58.6787 177.8255 -62.0455 -59.2658 59.881 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 320.12179999999984 AuxInfo=1/0/N:23,18,20,15,16,17,14,19,21,13,22,12,11,8,6,5,7,9,4,10,2,3,1/rA:45OOOOOOOOOOOCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s1s2;s4s12;s5s13;s1s14;s3;s6s16;s2s16;s7s17;s8s12;s9s19;s3s10s21;s11s15;s13;s14;s15;s16;s17;s18;s18;s19;s20;s20;s21;s22;s23;s23;s4;s5;s6;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.347805 0.000000 4.359713 2.773194 0.000000 3.605278 2.733224 5.071900 0.000000 3.563432 4.296713 6.138035 3.093341 0.000000 5.568147 3.505031 3.662422 5.154235 7.629531 0.000000 7.347061 5.021665 4.106860 6.088903 8.453989 2.890597 0.000000 2.784429 3.641612 6.255251 3.793425 4.820557 5.759014 8.043338 0.000000 7.926189 5.939782 3.653697 7.559678 9.078208 4.795936 2.946392 9.455468 0.000000 6.285851 4.915553 2.333270 6.756049 7.352234 5.517146 4.786841 8.461823 2.829843 0.000000 2.807943 4.542415 5.195273 5.895897 4.465429 7.648863 9.029490 5.350597 8.712985 6.345832 0.000000 1.439654 1.428509 4.087327 2.455259 3.616262 4.554162 6.330322 2.388602 7.365906 6.176560 4.151769 0.000000 2.343873 2.412966 4.956109 1.413676 2.427394 5.504030 6.833581 2.910627 7.978389 6.764234 4.665790 1.525270 0.000000 2.384965 2.917415 4.829750 2.437053 1.415371 6.332065 7.326193 4.034513 7.943514 6.271756 3.761632 2.350124 1.513872 0.000000 1.442302 3.112818 4.849030 3.629538 2.422748 6.588933 7.953785 3.741132 8.321064 6.395204 2.388923 2.340626 2.348205 1.524630 0.000000 4.208224 2.388950 1.428634 4.877952 6.475574 2.411563 3.746415 5.537377 4.132508 3.622233 5.641772 3.687441 4.796272 5.088690 5.065105 0.000000 5.121809 2.890253 2.423887 4.706222 6.887946 1.425220 2.393364 5.943753 3.759415 4.178884 6.908542 4.212627 5.052658 5.588572 5.922876 1.530471 0.000000 2.840852 1.415963 2.383763 4.094446 5.550001 2.957743 4.909018 4.072769 5.608583 4.709706 4.708770 2.354495 3.693455 4.139702 3.921286 1.525405 2.529427 0.000000 6.467101 4.258039 2.872033 5.913120 7.987369 2.410236 1.428449 7.467823 2.413183 3.753542 7.934618 5.644151 6.378226 6.743833 7.138939 2.517948 1.528744 3.878779 0.000000 2.427611 2.412867 4.991597 3.194404 4.815440 4.381580 6.656695 1.417285 8.074855 7.249735 5.197337 1.520610 2.539426 3.724419 3.596419 4.181642 4.528427 2.780177 6.053924 0.000000 6.560038 4.523338 2.428399 6.175358 7.753063 3.759811 2.414944 8.058391 1.427382 2.391105 7.551487 5.948898 6.559869 6.580466 6.978819 2.885293 2.523151 4.290362 1.528769 6.687920 0.000000 5.776383 4.121869 1.425602 6.212471 7.314946 4.152897 3.761277 7.640294 2.396076 1.427326 6.356938 5.481716 6.264251 6.081869 6.184832 2.374046 2.886735 3.687159 2.524627 6.337743 1.528566 0.000000 2.417447 3.755240 4.574573 4.773420 3.283708 7.083279 8.185084 5.091500 8.001433 5.697865 1.418055 3.465126 3.674092 2.537165 1.518856 5.141314 6.216101 4.285969 7.221680 4.785461 6.782378 5.757912 0.000000 2.766265 3.363699 5.995923 2.037102 2.550395 6.276717 7.775370 2.514911 9.049853 7.842251 5.051204 2.187871 1.096920 2.148183 2.731827 5.743893 5.989776 4.517479 7.366863 2.697839 7.627731 7.329281 4.213808 0.000000 2.939459 2.777480 4.153986 2.602182 2.043891 6.030747 6.647388 4.838168 7.055125 5.353181 4.008839 2.772797 2.169755 1.095938 2.198081 4.641324 5.089444 3.998729 6.072202 4.251095 5.737143 5.281082 2.641276 3.052065 0.000000 2.043780 4.052600 5.919684 4.206470 2.529503 7.474813 8.974499 3.725075 9.415320 7.462078 2.599382 3.021056 2.848810 2.183303 1.097041 6.063477 6.915512 4.815999 8.182904 3.986584 8.069063 7.264761 2.145289 2.806856 3.072529 0.000000 4.833206 3.323440 2.067992 5.900475 7.427183 2.648486 4.145365 6.080369 4.248489 3.920754 6.046557 4.478437 5.728205 6.022646 5.804791 1.098386 2.175369 2.134348 2.809791 4.768348 3.261562 2.613399 5.773441 6.615963 5.627663 6.753268 0.000000 4.883236 2.536351 2.744966 3.797018 6.141084 2.040375 2.530287 5.633112 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4.269777 6.203744 7.938608 7.008937 8.888386 0.000000 7.466168 5.117349 4.696053 6.119392 8.108290 2.504241 0.992116 8.432004 3.785041 5.708142 8.946554 6.516858 6.870768 7.122800 7.842299 4.039324 2.550506 5.062005 2.008931 7.109594 3.258801 4.494747 7.895731 7.908289 6.264007 8.913707 4.364205 2.747439 5.112457 6.052797 2.479877 6.543902 7.324894 3.466012 4.775442 6.944613 8.395107 6.601807 8.945655 2.911674 0.000000 3.793730 4.455966 7.102008 4.447595 5.923927 7.012962 9.179653 0.988442 10.376032 9.189749 6.471800 3.290237 3.809379 5.073144 4.890835 6.533734 7.003796 5.054270 8.498930 2.022993 8.917668 8.570136 6.203919 3.282223 5.821932 4.867845 7.151470 6.518087 4.858450 5.054542 9.070726 2.430474 2.408068 8.564073 9.102505 6.469500 7.040630 5.133516 5.631478 7.564289 8.955225 0.000000 8.114663 6.290446 4.425976 7.364768 8.117695 4.915469 2.351581 9.962749 0.993347 3.874702 8.546544 7.640277 7.809770 7.376182 7.983017 4.761547 3.996043 6.177556 2.534210 8.716363 1.989380 3.284908 7.493742 8.917382 6.299596 9.057097 5.011848 4.305935 6.721595 6.806764 2.809352 8.506315 8.907369 2.442788 3.562225 6.477858 7.646465 7.614834 9.076102 5.057600 3.298291 10.698911 0.000000 5.689399 4.964418 2.686872 6.121417 5.456539 5.910839 4.892404 8.225979 3.039956 0.991211 5.183462 5.842519 5.901848 4.845206 5.069128 4.062378 4.449858 5.010521 4.009313 7.261649 2.575365 1.992626 4.161138 6.885379 3.870677 6.010036 4.593638 4.513809 6.019703 5.087438 4.517710 7.538852 7.447638 2.432485 2.859049 3.299913 4.041008 6.295778 6.331494 6.178050 5.747498 9.124700 3.870595 0.000000 2.547149 4.363587 4.311342 6.022906 5.075178 7.136449 8.399086 5.175456 7.856108 5.365407 0.991401 3.944557 4.730080 4.092286 2.622772 4.851027 6.243195 4.123361 7.115935 4.760204 6.693769 5.464881 2.003919 5.027133 4.384066 2.875011 5.174612 6.279842 4.892392 3.133321 7.421913 5.731005 4.457308 6.648306 5.788012 2.412245 2.874978 6.553722 5.139398 7.313947 8.745558 5.891732 8.646628 5.581249 0.000000 0.3451532 0.1669616 0.1426796 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= 263 264 264 264 264 MxSgAt= 45 MxSgA2= 45. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 16653 NPrTT= 84804 LenC2= 14576 LenP2D= 45256. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 1.69D-03 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 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= 264 264 264 264 264 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1295.81902215954 -1295.85504019019 -0.036018030648 -1296.25333398995 -0.398293799758 -1296.26740436468 -0.014070374732 -1296.27205164978 -0.004647285098 -1296.27237891065 -0.000327260871 -1296.27238882871 -0.000009918062 -1296.27244844622 -0.000059617514 -1296.27244881308 -0.000000366858 -1296.27244914825 -0.000000335174 -1296.27244926627 -0.000000118012 -1296.27244927419 -0.000000007924 -1296.27244927488 -0.000000000693 -1296.27244927478 0.000000000100 -1296.27244927488 -0.000000000091 -1296.27244927 15 1.292711376229e+03 -7.657899192785e+03 2.762792618070e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=720367106. IVT= 247156 IEndB= 247156 NGot= 939524096 MDV= 229555291 LenX= 229555291 LenY= 229479774 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= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.16825784e-02 2.27105816e+00 1.42476790e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 8 8 8 8 8 8 8 8 8 8 8 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 0.002901695 0.007665005 0.024110388 0.001977950 0.002286958 -0.026593347 -0.023049849 -0.018666030 -0.006027150 0.024809880 0.018611608 -0.002687984 -0.002143511 -0.015016933 -0.034706795 -0.008085853 0.032971157 -0.005279122 0.013181524 -0.005302155 -0.024540033 -0.037243197 -0.002366278 -0.011047223 0.018460444 -0.010508445 -0.023322156 -0.002698008 -0.007594512 0.023518843 -0.019133422 -0.024702871 0.019738366 -0.001962868 0.027076062 0.001063837 0.009047909 -0.005090118 -0.004263700 -0.005952522 0.000252491 0.016158156 0.000853337 -0.025491065 -0.010579227 -0.017890654 0.006525872 -0.006213910 0.003289125 -0.019916703 0.002955881 0.025100498 -0.010907616 0.017769203 -0.015078612 -0.000646195 -0.010089052 0.004201779 0.003978553 0.013846167 0.006796919 0.017051407 0.011856101 0.005213029 -0.012251752 -0.017953011 0.005943634 0.005003030 -0.006581818 -0.010267644 0.001070420 0.012330804 0.001979625 -0.000679701 -0.002311902 -0.008760046 -0.001529841 -0.001938151 0.007347141 0.003701647 0.012087051 -0.003747379 0.000409884 -0.000533379 -0.000012078 0.008092215 0.003922122 -0.002356867 -0.004207392 0.006569161 0.002139506 -0.006089863 0.018263120 0.011003888 -0.000112611 -0.009822804 0.014912358 -0.006694415 0.005773311 -0.002624815 0.000287114 -0.003995881 0.006733571 -0.001835849 0.009336043 0.011106027 0.003978086 -0.009627356 -0.004781495 -0.003114677 -0.002588157 -0.004764842 -0.001707000 -0.016262883 -0.016650886 0.005381678 0.003424211 0.008423346 0.002273816 0.016963755 -0.002043284 0.017761532 0.002116316 -0.008026979 0.012172595 0.006272433 0.010013547 -0.000617936 0.014028450 -0.002576358 -0.001548050 -0.017151716 0.004414435 0.010046878 0.012013040 0.037243197 0.012492144 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1296.32565881591 -1296.32567968465 -0.000020868746 -1296.32567900736 0.000000677293 -1296.32568014352 -0.000001136159 -1296.32568015832 -0.000000014802 -1296.32568016757 -0.000000009248 -1296.32568016809 -0.000000000514 -1296.32568016808 0.000000000002 -1296.32568017 8 1.290718571870e+03 -7.652810447517e+03 2.761926426460e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=720367106. IVT= 247156 IEndB= 247156 NGot= 939524096 MDV= 229555291 LenX= 229555291 LenY= 229479774 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= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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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 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 O 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 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S 1.13243 0.85927 0.94506 0.93205 1.29397 0.97732 1.12687 0.42673 0.21810 0.38202 1.13236 0.85932 0.93796 0.94228 0.99149 1.34486 1.08421 0.21994 0.47414 0.29373 1.13244 0.85926 0.94623 0.93146 1.08306 1.02591 1.28827 0.33193 0.24719 0.42505 1.13234 0.85944 0.94576 0.91901 1.24754 1.21223 0.98162 0.45743 0.45911 0.21357 1.13237 0.85943 0.94821 0.91226 1.00742 1.31011 1.11626 0.21779 0.51968 0.40043 1.13239 0.85942 0.94821 0.92498 1.25091 1.08040 1.09397 0.45632 0.38320 0.30012 1.13232 0.85950 0.94051 0.92379 1.27912 1.01465 1.15149 0.49252 0.24982 0.41817 1.13234 0.85950 0.94360 0.91697 0.99831 1.17225 1.26854 0.28858 0.39253 0.48720 1.13235 0.85945 0.94490 0.92531 1.02039 1.15891 1.25992 0.27731 0.41471 0.44728 1.13234 0.85942 0.95138 0.89217 1.29125 1.07738 1.08074 0.47436 0.34363 0.28155 1.13237 0.85948 0.94802 0.90570 1.29681 1.14905 0.98735 0.50753 0.40977 0.24063 1.17461 0.81377 0.76696 0.42121 0.73298 0.80912 0.90003 -0.02326 -0.00618 0.01254 1.17437 0.81395 0.73676 0.60421 0.91089 0.84063 0.81972 0.17575 0.06331 0.07910 1.17441 0.81399 0.73840 0.57020 0.91445 0.86897 0.77610 0.21391 0.06932 0.08061 1.17448 0.81393 0.74853 0.54463 0.94360 0.81078 0.78492 0.17178 0.00956 0.08412 1.17445 0.81395 0.74216 0.57715 0.91516 0.74426 0.88985 0.06502 0.03814 0.10370 1.17443 0.81399 0.74039 0.57404 0.90474 0.74480 0.90632 0.08852 0.06423 0.19917 1.17436 0.81407 0.74104 0.64864 0.86269 0.96375 0.77654 0.05044 0.17007 0.08993 1.17441 0.81399 0.73687 0.55593 0.87218 0.85546 0.83074 0.14065 0.09188 0.09108 1.17437 0.81417 0.74386 0.63717 0.72584 0.93064 0.94479 0.04934 0.17866 0.19424 1.17441 0.81403 0.74398 0.53246 0.79022 0.85946 0.91318 -0.00475 0.11351 0.16790 1.17455 0.81401 0.75935 0.52075 0.78731 0.75447 0.93935 0.14105 0.03781 0.13031 1.17438 0.81415 0.74308 0.62994 0.92319 0.89576 0.77893 0.16180 0.13829 0.10731 0.50841 0.23699 0.51213 0.20577 0.51271 0.26411 0.51252 0.29188 0.50844 0.16831 0.51249 0.28543 0.50846 0.25396 0.51166 0.29020 0.50905 0.26103 0.51396 0.27549 0.51000 0.26680 0.51477 0.26343 0.50744 0.23162 0.51363 0.26498 0.48459 0.16098 0.48745 0.17800 0.48859 0.18453 0.47739 0.15558 0.48793 0.15642 0.47817 0.15472 0.48347 0.16177 0.48696 0.16818 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O O O O O O O O O O O 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 -0.293814 -0.280287 -0.270789 -0.428044 -0.423943 -0.429922 -0.461887 -0.459828 -0.440513 -0.384197 -0.436704 0.398220 -0.218690 -0.220364 -0.086340 -0.063856 -0.210629 -0.291532 -0.163202 -0.393073 -0.104399 -0.058944 -0.366830 0.254605 0.282096 0.223172 0.195601 0.323243 0.202073 0.237587 0.198142 0.229919 0.210550 0.223192 0.221800 0.260942 0.221384 0.354426 0.334546 0.326887 0.367025 0.355642 0.367118 0.354760 0.344859 0.00000 -8.79569981e-02 2.18261016e+00 7.47742845e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2236 5.5476 1.9006 5.8684 -128.0177 -151.9207 -124.4662 0.4231 9.9354 15.1750 6.7838 -17.1192 10.3354 0.4231 9.9354 15.1750 -40.6069 85.7372 8.6722 -32.0921 95.3750 -4.1985 7.7256 26.1903 -9.0895 -17.7345 -5877.2223 -2641.2241 -1173.1691 291.1175 213.2356 31.6888 143.9123 32.6897 -85.3263 -1438.8221 -1078.0081 -594.6074 123.3178 -27.3577 -18.2759 0 -1296.3256802 7.215E-9 2.137E-5 5.0435924,-12.7277012,7.6841088,0.314588,7.3867309,11.2822529 C01[X(C12H22O11)] -0.087957 2.1826102 0.7477428 @ 0.000011237 0.000068415 -0.000028983 0.000041452 -0.000014412 0.000041448 0.000014494 0.000048461 0.000014216 0.000016426 0.000014008 0.000004542 0.000014447 -0.000016593 0.000008503 -0.000000778 -0.000038585 -0.000027562 0.000021079 -0.000010234 -0.000002137 -0.000002984 -0.000002600 -0.000016067 -0.000013153 0.000006636 0.000005240 -0.000010169 0.000003648 0.000009904 0.000025242 -0.000008786 -0.000011401 -0.000034293 -0.000076354 0.000057668 -0.000012514 -0.000032128 -0.000001284 0.000017605 0.000027610 -0.000032863 0.000013967 -0.000043769 0.000016890 -0.000030291 -0.000058328 0.000004643 0.000024471 0.000069947 0.000019468 -0.000033313 0.000016206 -0.000080673 -0.000029834 -0.000003538 -0.000001868 0.000009985 0.000012511 0.000012280 -0.000001151 0.000009564 0.000022850 0.000042689 0.000012349 -0.000030271 0.000007394 -0.000007969 0.000003319 0.000002437 -0.000006017 -0.000000541 -0.000007814 -0.000002335 -0.000002918 0.000005671 -0.000001571 -0.000006855 -0.000005678 0.000010625 -0.000002453 -0.000015246 -0.000003361 0.000000197 -0.000013586 0.000004335 0.000011764 0.000006768 -0.000011526 0.000016484 0.000010703 0.000004111 0.000007697 -0.000011589 -0.000008707 -0.000006507 -0.000004619 -0.000011336 -0.000002166 -0.000000727 0.000003834 -0.000005567 0.000001764 0.000006219 -0.000003084 -0.000001258 -0.000000319 -0.000004134 -0.000004041 -0.000000425 -0.000010226 -0.000008498 0.000000373 -0.000012186 -0.000010414 0.000000993 -0.000004793 -0.000009184 0.000009691 0.000009355 -0.000023554 0.000020230 0.000012759 -0.000011506 -0.000008944 0.000014584 0.000000194 0.000011127 0.000004077 0.000017392 0.000003421 -0.000009167 -0.000009222 0.000003525 0.000005820 320.12179999999984 AuxInfo=1/0/N:23,18,20,15,16,17,14,19,21,13,22,12,11,8,6,5,7,9,4,10,2,3,1/rA:45OOOOOOOOOOOCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s1s2;s4s12;s5s13;s1s14;s3;s6s16;s2s16;s7s17;s8s12;s9s19;s3s10s21;s11s15;s13;s14;s15;s16;s17;s18;s18;s19;s20;s20;s21;s22;s23;s23;s4;s5;s6;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000126987 EM64L-G09RevD.01 7-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C12H22O11)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 320.12179999999984 0 1 AuxInfo=1/0/N:23,18,20,15,16,17,14,19,21,13,22,12,11,8,6,5,7,9,4,10,2,3,1/rA:45OOOOOOOOOOOCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s1s2;s4s12;s5s13;s1s14;s3;s6s16;s2s16;s7s17;s8s12;s9s19;s3s10s21;s11s15;s13;s14;s15;s16;s17;s18;s18;s19;s20;s20;s21;s22;s23;s23;s4;s5;s6;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21989.inp" -scrdir="/scratch/" chk=000126987-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 000126987 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 16 16 16 16 16 16 16 16 16 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000439 0.000088 0.081400 0.025802 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.344491e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2303.8397072286 274 640 274 91 91 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 320.12179999999984 AuxInfo=1/0/N:23,18,20,15,16,17,14,19,21,13,22,12,11,8,6,5,7,9,4,10,2,3,1/rA:45OOOOOOOOOOOCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s1s2;s4s12;s5s13;s1s14;s3;s6s16;s2s16;s7s17;s8s12;s9s19;s3s10s21;s11s15;s13;s14;s15;s16;s17;s18;s18;s19;s20;s20;s21;s22;s23;s23;s4;s5;s6;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.422247 0.000000 3.982166 2.849562 0.000000 3.668853 2.717854 4.973338 0.000000 3.701395 4.318665 5.364668 3.169249 0.000000 5.805767 3.542504 3.797695 5.311160 7.493920 0.000000 7.298022 5.063988 4.197219 6.093088 7.723039 2.961222 0.000000 2.927513 3.709920 6.326655 3.664259 4.964812 6.600242 8.569028 0.000000 7.547058 5.922126 3.732468 7.206216 7.690324 4.924138 2.830017 9.610134 0.000000 5.719814 5.000413 2.346479 6.559357 6.079853 5.668114 4.888090 8.334678 2.930713 0.000000 2.946243 4.712305 4.407802 6.094638 4.654963 7.569523 8.508011 5.676156 7.730217 5.077061 0.000000 1.473607 1.461803 3.968267 2.483259 3.734546 4.891041 6.478420 2.419634 7.232832 5.951937 4.315823 0.000000 2.368720 2.403616 4.641443 1.450433 2.514289 5.717939 6.758794 2.867856 7.470957 6.256898 4.813209 1.540899 0.000000 2.423801 2.913459 4.152782 2.522151 1.463913 6.221643 6.795836 4.087280 6.910752 5.292938 3.882063 2.396740 1.545129 0.000000 1.509272 3.169223 4.102392 3.740836 2.538156 6.585614 7.510657 3.941154 7.371978 5.292702 2.466797 2.432001 2.418583 1.545913 0.000000 4.084037 2.406430 1.476033 4.868696 6.044885 2.512179 3.839831 5.898677 4.279027 3.692216 5.207496 3.730817 4.694842 4.689887 4.675305 0.000000 5.068561 2.853875 2.482302 4.697450 6.406245 1.480256 2.487562 6.407145 3.829494 4.274301 6.527578 4.314212 4.989698 5.176830 5.579595 1.549197 0.000000 2.898403 1.468558 2.417830 4.180148 5.517313 3.087522 5.028504 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3.562225 6.477858 7.646464 7.614834 9.076101 5.057600 3.298291 10.698910 0.000000 5.689399 4.964419 2.686872 6.121416 5.456539 5.910839 4.892404 8.225979 3.039956 0.991211 5.183462 5.842519 5.901848 4.845206 5.069128 4.062378 4.449858 5.010521 4.009313 7.261649 2.575365 1.992626 4.161138 6.885379 3.870676 6.010036 4.593638 4.513809 6.019703 5.087438 4.517710 7.538851 7.447638 2.432485 2.859049 3.299912 4.041008 6.295778 6.331493 6.178050 5.747498 9.124700 3.870595 0.000000 2.547149 4.363587 4.311341 6.022906 5.075179 7.136449 8.399086 5.175456 7.856108 5.365407 0.991401 3.944558 4.730081 4.092287 2.622773 4.851028 6.243195 4.123362 7.115935 4.760205 6.693769 5.464880 2.003919 5.027134 4.384066 2.875012 5.174612 6.279842 4.892392 3.133321 7.421913 5.731005 4.457309 6.648306 5.788011 2.412246 2.874978 6.553722 5.139399 7.313947 8.745558 5.891733 8.646628 5.581248 0.000000 C12H22O11 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 0 320.12179999999984 AuxInfo=1/0/N:23,18,20,15,16,17,14,19,21,13,22,12,11,8,6,5,7,9,4,10,2,3,1/rA:45OOOOOOOOOOOCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s1s2;s4s12;s5s13;s1s14;s3;s6s16;s2s16;s7s17;s8s12;s9s19;s3s10s21;s11s15;s13;s14;s15;s16;s17;s18;s18;s19;s20;s20;s21;s22;s23;s23;s4;s5;s6;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3451532 0.1669616 0.1426796 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= 16653 NPrTT= 84804 LenC2= 14576 LenP2D= 45256. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 1.69D-03 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 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= 264 264 264 264 264 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1295.90909309110 -1295.92124498181 -0.012151890704 -1296.30487011893 -0.383625137123 -1296.32014525085 -0.015275131924 -1296.32517998412 -0.005034733267 -1296.32560910592 -0.000429121800 -1296.32562170845 -0.000012602531 -1296.32565701874 -0.000035310286 -1296.32565711729 -0.000000098553 -1296.32565762560 -0.000000508307 -1296.32565770603 -0.000000080434 -1296.32565772213 -0.000000016098 -1296.32565772298 -0.000000000854 -1296.32565772303 -0.000000000043 -1296.32565772303 -0.000000000004 -1296.32565772 15 1.290718585329e+03 -7.652810445125e+03 2.761926494844e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=720367562. IVT= 247612 IEndB= 247612 NGot= 939524096 MDV= 229554835 LenX= 229554835 LenY= 229479318 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= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523368 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=720133161. 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= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 1.67D-14 1.00D-09 XBig12= 1.58D+02 2.17D+00. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 1.67D-14 1.00D-09 XBig12= 2.40D+01 3.79D-01. 135 vectors produced by pass 2 Test12= 1.67D-14 1.00D-09 XBig12= 6.38D-02 2.94D-02. 135 vectors produced by pass 3 Test12= 1.67D-14 1.00D-09 XBig12= 6.38D-05 4.88D-04. 90 vectors produced by pass 4 Test12= 1.67D-14 1.00D-09 XBig12= 6.03D-09 3.84D-06. 4 vectors produced by pass 5 Test12= 1.67D-14 1.00D-09 XBig12= 3.44D-13 3.68D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 634 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 165.58 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 175.899 -0.212 171.397 1.003 7.130 149.436 254.433 -5.248 272.825 2.468 10.979 253.815 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5229.800S Fri Jul 7 03:49:06 2017 -18.79234 -18.78211 -18.78136 -18.78063 -18.78042 -18.78034 -18.77650 -18.77343 -18.76801 -18.76646 -18.74886 -10.01628 -10.01320 -9.97854 -9.97440 -9.96997 -9.96989 -9.96302 -9.96070 -9.95946 -9.95851 -9.95843 -9.93476 -0.98931 -0.98454 -0.96567 -0.95117 -0.94916 -0.93952 -0.93492 -0.93204 -0.93006 -0.92239 -0.91116 -0.73672 -0.72736 -0.71423 -0.69957 -0.64909 -0.64307 -0.60239 -0.59073 -0.57052 -0.56035 -0.55663 -0.51489 -0.50226 -0.49945 -0.49253 -0.47798 -0.47174 -0.47008 -0.45629 -0.45187 -0.44390 -0.44104 -0.43065 -0.42151 -0.41710 -0.40341 -0.39907 -0.39308 -0.38723 -0.38220 -0.37473 -0.36787 -0.36368 -0.35606 -0.33936 -0.33381 -0.32762 -0.31231 -0.30871 -0.30409 -0.30288 -0.29217 -0.28792 -0.28508 -0.28215 -0.27141 -0.26237 -0.25328 -0.24490 -0.24392 -0.24021 -0.23028 -0.22940 -0.22868 -0.22176 -0.21821 -0.20556 -0.00483 0.00560 0.01520 0.01957 0.03882 0.04105 0.04548 0.05226 0.05895 0.06566 0.07150 0.07954 0.08567 0.09298 0.09768 0.10077 0.10756 0.11036 0.11889 0.12123 0.12610 0.13611 0.13938 0.14709 0.14954 0.15000 0.15377 0.15706 0.16633 0.16919 0.17195 0.17324 0.17766 0.18495 0.19302 0.19741 0.20089 0.21246 0.22216 0.22727 0.23221 0.23829 0.25155 0.25618 0.26257 0.26877 0.29670 0.30640 0.30854 0.31338 0.32138 0.32529 0.33560 0.33856 0.34899 0.35700 0.36134 0.37019 0.37975 0.38312 0.38643 0.39043 0.39819 0.40421 0.41084 0.41776 0.42475 0.43240 0.43619 0.43903 0.44434 0.47037 0.47352 0.49347 0.50406 0.51268 0.52953 0.53441 0.53878 0.56575 0.57507 0.59743 0.62715 0.63721 0.64695 0.64840 0.65423 0.67092 0.67282 0.67696 0.68882 0.71866 0.73557 0.75967 0.76628 0.77641 0.78771 0.79737 0.79987 0.81330 0.83235 0.84009 0.84185 0.85050 0.85876 0.86276 0.87021 0.87273 0.88525 0.89015 0.89340 0.91395 0.92270 0.93003 0.94159 0.95330 0.95707 0.96983 0.98366 0.99133 1.00438 1.01534 1.01920 1.03073 1.03647 1.05244 1.07722 1.08162 1.08947 1.09721 1.10793 1.12168 1.12877 1.13150 1.15499 1.16496 1.17270 1.20321 1.22179 1.24061 1.26354 1.26881 1.30813 1.31984 1.33758 1.38721 1.40866 1.45108 1.46363 1.61302 1.64142 1.66849 1.68755 1.71085 1.75695 1.75967 1.80640 1.81015 1.85985 1.91033 22.38045 22.41928 22.49172 22.51534 22.53214 22.57528 22.59310 22.61047 22.62535 22.63722 22.64558 22.66150 41.45400 41.47058 41.47674 41.49395 41.49946 41.53024 41.53615 41.56149 41.56739 41.57425 41.60581 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O O O O O O O O O O O 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 -0.293596 -0.280270 -0.270771 -0.428155 -0.423949 -0.429937 -0.461893 -0.459834 -0.440520 -0.384197 -0.436728 0.397960 -0.218312 -0.220365 -0.086577 -0.063823 -0.210548 -0.291578 -0.163225 -0.393068 -0.104494 -0.058977 -0.366721 0.254530 0.282185 0.223090 0.195587 0.323216 0.202066 0.237611 0.198175 0.229894 0.210513 0.223251 0.221838 0.260982 0.221380 0.354439 0.334537 0.326886 0.367021 0.355634 0.367118 0.354769 0.344857 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 O O O O O O O O O O O C C C C C C C C C C C C -0.293596 -0.280270 -0.270771 -0.073716 -0.089411 -0.103051 -0.094872 -0.104200 -0.073403 -0.029429 -0.091872 0.397960 0.036218 0.061820 0.136513 0.131764 0.112668 0.148098 0.034950 0.047339 0.118757 0.162861 0.115642 0.00000 -2.96833176e-01 -2.21581163e+00 -5.76879814e-01 1.75898525e+02 -2.11838487e-01 1.71396965e+02 1.00312547e+00 7.12989034e+00 1.49436261e+02 -12.6910 -7.6255 -0.0009 -0.0007 -0.0005 7.9103 13.3088 24.6725 36.3846 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.2344 24.6276 36.3163 48.6154 64.6337 75.7130 80.3257 92.8200 104.5029 104.9898 135.4024 140.3283 151.1019 170.4761 194.5038 208.1300 214.3263 220.2494 233.9965 251.6684 258.4161 281.0110 282.8880 291.5927 320.3903 323.7118 339.0461 342.1092 364.8357 390.6638 391.3400 397.1411 405.1579 419.9861 435.1526 450.2488 452.9219 475.3287 509.1282 533.6340 538.0355 563.1921 564.6446 581.9361 598.4168 633.1620 681.8014 760.2203 809.6271 857.0160 863.1815 901.2923 928.7554 934.7231 945.9177 955.1999 968.1039 983.9433 999.1047 1002.5667 1008.6983 1013.2559 1022.6520 1030.5458 1053.5165 1057.9536 1064.8117 1092.2053 1094.9969 1097.3015 1104.8229 1120.4687 1125.2335 1131.8133 1168.0397 1178.1146 1190.2986 1194.1800 1209.4048 1213.4072 1224.3618 1238.5188 1240.7627 1251.5680 1256.7387 1273.5038 1286.4103 1291.7775 1295.2563 1319.5412 1322.6408 1338.8077 1342.8994 1344.2555 1351.0401 1367.9361 1371.4548 1374.9434 1380.1385 1385.0904 1385.8507 1403.4012 1404.5152 1409.7869 1452.1175 1456.5968 1471.8525 2887.7795 2903.8643 2948.3722 2959.2025 2970.7535 2976.2363 2981.4871 2996.2917 3019.3440 3026.1621 3053.0081 3079.5477 3081.4014 3094.6435 3512.9592 3531.4902 3534.8554 3547.6461 3550.8248 3556.4953 3557.8958 3591.3146 6.4137 6.8880 6.5460 6.7998 6.3842 5.3128 4.5170 5.7047 6.4747 3.5091 1.2558 5.7575 3.5163 3.1987 2.8716 2.9455 3.2698 3.3005 3.1720 4.2474 3.0773 3.9298 3.0157 1.3790 2.4959 1.9735 1.8121 2.5469 1.2953 4.6758 2.5708 2.1296 3.1315 3.7283 1.1382 1.3630 2.7687 6.1342 4.2683 3.6557 4.6262 4.3683 4.4548 4.1662 3.7120 4.7935 3.8176 3.9037 2.8962 3.7979 3.5586 3.9833 6.4738 4.9784 4.5717 4.3523 3.2687 4.2639 4.6422 3.5243 3.5429 5.5534 2.8955 2.4024 2.6262 2.6637 3.3240 3.2026 3.1777 2.7165 2.3447 2.4490 2.4993 1.4717 1.3399 1.2175 1.2841 1.3294 1.3304 1.2106 1.2802 1.2081 1.1799 1.2041 1.1783 1.3102 1.3422 1.3449 1.2228 1.3807 1.3835 1.3400 1.2187 1.4718 1.7249 1.2939 1.3190 1.2212 1.5445 1.3062 1.2155 1.4793 1.4759 1.7670 1.0819 1.0782 1.0819 1.0811 1.0811 1.0834 1.0566 1.0830 1.0600 1.0817 1.0660 1.0863 1.1054 1.1022 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