Gaussian 09 GINC-KIMIK2023 CBGUSER 000225084 EM64L-G09RevD.01 10-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 316.1992999999998 0 1 AuxInfo=1/0/N:20,21,18,19,22,16,14,10,12,11,13,17,15,8,9,7,2,5,3,4,6,1/E:(1,2)(3,4)(14,15)/CRV:14.1,15.1/rA:44SOOOOOOO1O1CCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;;s1;s1;s2;s3;s6s10s11;s2s4s11;s5s10;s3s4;s7s14;s5s7;s15;s15;s17;s17;s1;s10;s11;s12;s13;s14;s16;s16;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22655.inp" -scrdir="/scratch/" chk=000225084.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000225084 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 32 16 16 16 16 16 16 16 16 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 31.9720718 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 1 1 2 2 3 3 4 4 5 5 6 7 7 10 10 10 11 11 11 12 13 14 14 15 15 16 16 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 6 8 9 22 10 13 11 15 13 15 14 17 12 16 17 12 14 23 12 13 24 25 26 16 27 18 19 28 29 20 21 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 1.7179 1.4397 1.4326 1.726 1.4559 1.4251 1.4326 1.4676 1.4252 1.4501 1.4414 1.4602 1.4196 1.4435 1.4466 1.5501 1.538 1.1143 1.5544 1.5541 1.106 1.12 1.1016 1.5431 1.1151 1.5124 1.5133 1.1004 1.1057 1.5169 1.513 1.1004 1.1049 1.0939 1.0956 1.0999 1.0987 1.101 1.0965 1.0945 1.1003 1.0984 1.0955 1.1153 1.1002 1.1009 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A87 A88 A89 A90 6 6 6 8 8 9 10 11 13 14 1 16 2 2 2 12 12 14 3 3 3 12 12 13 6 6 6 10 10 11 2 2 2 4 4 11 5 5 5 10 10 16 3 3 3 4 4 18 7 7 7 14 14 28 5 5 5 7 7 20 15 15 15 30 30 31 15 15 15 33 33 34 17 17 17 36 36 37 17 17 17 39 39 40 1 1 1 42 42 43 1 1 1 1 1 1 2 3 4 5 6 7 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 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 8 9 22 9 22 22 13 15 15 17 12 17 12 14 23 14 23 23 12 13 24 13 24 24 10 11 25 11 25 25 4 11 26 11 26 26 10 16 27 16 27 27 4 18 19 18 19 19 14 28 29 28 29 29 7 20 21 20 21 21 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 105.199 103.7246 101.2892 121.5644 111.4533 111.0393 111.6027 110.3335 111.6118 110.2088 117.9109 109.1961 106.6361 108.4959 106.3449 113.0529 111.1782 110.784 111.9021 104.9553 105.0958 105.1116 113.3988 116.1953 105.3418 111.5097 110.6474 105.4896 112.3681 111.2469 109.2748 108.2794 105.9756 105.0828 106.2503 121.593 110.3181 105.0262 104.0657 114.2396 109.284 113.3227 103.8128 110.5378 106.9343 110.5615 107.6783 116.4931 104.6755 104.803 107.9986 114.3153 113.3032 110.9752 104.172 109.5308 107.4666 110.5595 108.0872 116.2954 110.5314 111.0775 112.8767 107.0206 107.6428 107.4368 111.7749 110.9536 110.8931 107.4754 108.5066 107.0479 110.3752 111.0532 111.5329 107.1907 108.069 108.4664 110.6391 110.7902 111.9662 107.1883 107.4883 108.5875 111.9279 113.9548 113.7319 105.6958 104.5659 106.1791 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 9 22 6 6 6 8 8 8 9 9 9 13 13 13 10 10 10 15 15 15 11 11 11 15 15 15 13 13 13 17 17 17 14 14 14 1 1 1 17 17 17 16 16 16 2 2 2 14 14 14 23 23 23 2 2 2 12 12 12 23 23 23 3 3 3 13 13 13 24 24 24 3 3 3 12 12 12 24 24 24 5 5 5 10 10 10 27 27 27 3 3 3 4 4 4 19 19 19 3 3 3 4 4 4 18 18 18 5 5 5 7 7 7 21 21 21 5 5 5 7 7 7 20 20 20 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 6 6 6 22 22 22 22 22 22 22 22 22 10 10 10 13 13 13 11 11 11 15 15 15 13 13 13 15 15 15 14 14 14 17 17 17 12 12 12 16 16 16 17 17 17 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 12 12 12 42 43 44 42 43 44 42 43 44 12 14 23 4 11 26 12 13 24 4 18 19 2 11 26 3 18 19 10 16 27 7 20 21 10 11 25 14 28 29 5 20 21 6 11 25 6 11 25 6 11 25 5 16 27 5 16 27 5 16 27 6 10 25 6 10 25 6 10 25 2 4 26 2 4 26 2 4 26 7 28 29 7 28 29 7 28 29 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 39 40 41 -5.2125 -133.8744 110.9367 -28.1805 91.685 -146.4182 83.2696 -156.8648 -34.968 -137.814 -17.9485 103.9483 -17.757 -139.8233 100.9651 -101.3933 12.5499 144.4977 -98.0841 15.383 138.4276 -20.9965 97.5798 -134.684 106.3555 -9.6449 -139.7136 18.6852 -99.8748 131.8375 -116.39 7.1615 126.4924 -20.659 97.6282 -135.1874 162.2533 -83.8062 40.5793 -22.544 -143.1722 98.4578 26.867 -90.7123 140.9549 133.5072 15.436 -105.9423 -107.3499 134.5788 13.2006 17.9919 -100.0793 138.5424 80.4624 -37.5658 -165.7019 -37.6007 -155.6289 76.2351 -163.1549 78.8169 -49.3191 -8.5906 105.2579 -132.6386 -121.9607 -8.1122 113.9913 110.0826 -136.0689 -13.9654 -120.261 -3.5771 116.8205 -2.0929 114.591 -125.0114 124.1554 -119.1608 1.2368 9.1562 123.2451 -108.2689 130.1637 -115.7473 12.7386 -103.7837 10.3053 138.7912 -137.8898 -19.2485 101.4938 -23.5069 95.1343 -144.1234 99.8157 -141.543 -20.8007 -62.4072 57.5423 176.3716 -173.4451 -53.4956 65.3337 61.7536 -178.2969 -59.4676 -53.9324 -172.6697 66.2155 60.3038 -58.4335 -179.5483 -175.9725 65.2902 -55.8246 74.0344 -44.7018 -166.0862 -37.8528 -156.5889 82.0267 -162.8447 78.4191 -42.9653 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 264 264 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 16290 NPrTT= 81530 LenC2= 14389 LenP2D= 44994. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 1.37D-03 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 Using GEDIIS/GDIIS optimizer. local minimum Step number 52 out of a maximum of 264 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00109 0.00126 0.00223 0.00258 0.00298 0.00462 0.00472 0.00610 0.00687 0.00908 0.01403 0.01772 0.02323 0.03277 0.03621 0.04036 0.04216 0.04553 0.04663 0.04769 0.04873 0.04959 0.05222 0.05311 0.05535 0.05687 0.05773 0.05787 0.05819 0.05842 0.05860 0.05892 0.05937 0.05977 0.06328 0.06940 0.07019 0.07082 0.07147 0.07354 0.08051 0.08221 0.08578 0.08986 0.09444 0.09799 0.10212 0.10489 0.10657 0.11126 0.11378 0.12951 0.13856 0.14202 0.14373 0.14831 0.15485 0.15609 0.15823 0.15901 0.15965 0.15987 0.15998 0.16017 0.16055 0.16110 0.16130 0.16151 0.16264 0.16467 0.16754 0.17852 0.19072 0.19305 0.19840 0.20386 0.21403 0.21702 0.21897 0.22680 0.26059 0.26735 0.26812 0.27155 0.28361 0.30397 0.31006 0.31211 0.31480 0.31732 0.31936 0.31985 0.32241 0.32575 0.32828 0.33066 0.33341 0.33423 0.33611 0.33636 0.33663 0.33678 0.33684 0.33703 0.33777 0.33865 0.33877 0.33952 0.34041 0.34122 0.34196 0.34220 0.34328 0.34481 0.34575 0.35497 0.35925 0.36068 0.37428 0.38242 0.38570 0.41009 0.44478 0.46700 0.63194 1.01983 RFO step: Lambda=-3.85183014D-08. 1 2 3 0.00140029 0.00000130 0.00000000 0.00000087 0.00000016 0.00000016 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 A87 A88 A89 A90 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 3.61259 3.06907 3.04649 3.58689 2.78735 2.80357 2.77897 2.83627 2.71549 2.81162 2.80490 2.84841 2.76450 2.79056 2.79328 2.93939 2.90609 2.08752 2.96354 2.94678 2.07757 2.08794 2.07571 2.91429 2.09754 2.89827 2.88174 2.07964 2.09114 2.90043 2.88354 2.08556 2.07868 2.08740 2.08537 2.08109 2.08450 2.08511 2.08561 2.08674 2.08185 2.08463 2.08575 2.07757 2.07552 2.07727 1.87182 1.86035 1.73066 2.11136 1.92610 1.92229 1.90081 1.90052 1.89315 1.89058 1.96411 1.85430 1.86266 1.94897 1.86919 1.95197 1.92128 1.90768 1.99946 1.83008 1.87495 1.85422 1.93148 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0.00025 0.00032 0.00033 0.00006 0.00012 0.00002 0.00010 0.00017 0.00007 0.00019 0.00026 0.00016 -0.00065 -0.00064 -0.00071 -0.00065 -0.00064 -0.00071 -0.00066 -0.00066 -0.00072 -0.00011 -0.00017 -0.00017 -0.00029 -0.00035 -0.00034 -0.00023 -0.00029 -0.00029 0.00022 0.00020 0.00015 0.00015 0.00014 0.00008 0.00016 0.00014 0.00009 -0.00036 -0.00037 -0.00040 -0.00034 -0.00034 -0.00037 -0.00035 -0.00035 -0.00038 3.61262 3.06909 3.04648 3.58705 2.78738 2.80348 2.77905 2.83614 2.71550 2.81165 2.80500 2.84842 2.76457 2.79058 2.79337 2.93943 2.90610 2.08753 2.96348 2.94664 2.07758 2.08790 2.07576 2.91423 2.09753 2.89826 2.88176 2.07966 2.09111 2.90041 2.88354 2.08556 2.07869 2.08738 2.08537 2.08109 2.08449 2.08508 2.08561 2.08672 2.08185 2.08462 2.08576 2.07755 2.07553 2.07727 1.87181 1.86030 1.73072 2.11142 1.92607 1.92229 1.90094 1.90060 1.89317 1.89063 1.96396 1.85438 1.86266 1.94886 1.86921 1.95200 1.92137 1.90766 1.99940 1.83008 1.87487 1.85423 1.93153 1.97384 1.85843 1.99080 1.91920 1.82973 1.95619 1.90841 1.94785 1.85711 1.90403 1.85433 1.87439 2.02700 1.90221 1.81100 1.90139 2.00969 1.89968 1.93585 1.80526 1.94745 1.88450 1.93747 1.88179 1.99624 1.79505 1.86362 1.94684 1.98570 1.93494 1.93251 1.83191 1.89043 1.91233 1.93932 1.88341 1.99909 1.90615 1.94059 1.92210 1.89751 1.89635 1.90045 1.92413 1.91780 1.91829 1.90474 1.89478 1.90377 1.92882 1.91819 1.92446 1.89790 1.89934 1.89450 1.91749 1.92496 1.91980 1.90234 1.89959 1.89929 1.82197 1.83580 1.85033 1.96816 1.99924 1.96935 -0.04869 -2.33336 1.95445 -0.92911 1.14647 -3.04663 1.03166 3.10724 -1.08586 -2.87584 -0.80026 1.28983 0.48076 -1.65728 2.53813 -2.42668 -0.41113 1.78809 -1.84077 0.18486 2.28913 -0.42104 1.66283 -2.41237 1.61315 -0.40411 -2.58402 0.51097 -1.57975 2.50426 -2.43747 -0.28795 1.77515 -0.10565 1.96719 -2.12408 2.72332 -1.55061 0.60034 -0.65675 -2.75184 1.41789 0.48099 -1.55863 2.51935 1.76743 -0.34818 -2.41648 -2.37968 1.78789 -0.28041 -0.25533 -2.37094 1.84394 1.10210 -0.92370 -3.10945 -0.98392 -3.00973 1.08771 -3.11615 1.14123 -1.04452 0.08676 2.11280 -2.07004 -1.92488 0.10117 2.20152 2.20933 -2.04781 0.05254 -1.94572 0.13207 2.21479 0.17792 2.25571 -1.94476 2.30008 -1.90532 0.17740 0.57288 2.58151 -1.51005 2.65010 -1.62445 0.56717 -1.46623 0.54240 2.73402 -3.03893 -0.94499 1.16313 -1.03520 1.05873 -3.11633 1.09879 -3.09046 -0.98234 -1.11991 0.98012 3.07527 -3.05986 -0.95983 1.13532 1.05926 -3.12390 -1.02875 -1.05433 3.13408 1.04628 0.94915 -1.14562 3.04977 3.08887 0.99410 -1.09370 0.96784 -1.12954 3.05857 -1.01756 -3.11494 1.07317 3.09592 0.99854 -1.09653 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000041 0.000008 0.008361 0.001400 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.405129e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 1 1 2 2 3 3 4 4 5 5 6 7 7 10 10 10 11 11 11 12 13 14 14 15 15 16 16 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 6 8 9 22 10 13 11 15 13 15 14 17 12 16 17 12 14 23 12 13 24 25 26 16 27 18 19 28 29 20 21 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 1.9117 1.6241 1.6121 1.8981 1.475 1.4836 1.4706 1.5009 1.437 1.4878 1.4843 1.5073 1.4629 1.4767 1.4781 1.5555 1.5378 1.1047 1.5682 1.5594 1.0994 1.1049 1.0984 1.5422 1.11 1.5337 1.5249 1.1005 1.1066 1.5348 1.5259 1.1036 1.1 1.1046 1.1035 1.1013 1.1031 1.1034 1.1037 1.1043 1.1017 1.1031 1.1037 1.0994 1.0983 1.0992 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A87 A88 A89 A90 6 6 6 8 8 9 10 11 13 14 1 16 2 2 2 12 12 14 3 3 3 12 12 13 6 6 6 10 10 11 2 2 2 4 4 11 5 5 5 10 10 16 3 3 3 4 4 18 7 7 7 14 14 28 5 5 5 7 7 20 15 15 15 30 30 31 15 15 15 33 33 34 17 17 17 36 36 37 17 17 17 39 39 40 1 1 1 42 42 43 1 1 1 1 1 1 2 3 4 5 6 7 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 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 8 9 22 9 22 22 13 15 15 17 12 17 12 14 23 14 23 23 12 13 24 13 24 24 10 11 25 11 25 25 4 11 26 11 26 26 10 16 27 16 27 27 4 18 19 18 19 19 14 28 29 28 29 29 7 20 21 20 21 21 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 107.2471 106.5904 99.1597 120.9723 110.3575 110.139 108.9083 108.8915 108.4694 108.3221 112.5353 106.2434 106.7224 111.6677 107.0968 111.8398 110.0814 109.3022 114.5605 104.8556 107.4265 106.2387 110.6656 113.0892 106.4874 114.056 109.956 104.8301 112.0878 109.3504 111.6032 106.4014 109.0987 106.2414 107.3973 116.137 108.9867 103.7664 108.9463 115.1415 108.8429 110.9164 103.4267 111.5909 107.9698 111.0133 107.819 114.3722 102.844 106.7757 111.546 113.7747 110.8645 110.7271 104.961 108.3178 109.5676 111.1171 107.9142 114.5314 109.2129 111.1947 110.1243 108.7162 108.6527 108.8894 110.2449 109.8851 109.9071 109.1346 108.5616 109.0776 110.5233 109.9046 110.2621 108.7358 108.8233 108.5448 109.8658 110.2902 109.9954 108.9958 108.8397 108.8215 104.4008 105.1853 106.0181 112.7586 114.5453 112.836 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 8 9 22 6 6 6 8 8 8 9 9 9 13 13 13 10 10 10 15 15 15 11 11 11 15 15 15 13 13 13 17 17 17 14 14 14 1 1 1 17 17 17 16 16 16 2 2 2 14 14 14 23 23 23 2 2 2 12 12 12 23 23 23 3 3 3 13 13 13 24 24 24 3 3 3 12 12 12 24 24 24 5 5 5 10 10 10 27 27 27 3 3 3 4 4 4 19 19 19 3 3 3 4 4 4 18 18 18 5 5 5 7 7 7 21 21 21 5 5 5 7 7 7 20 20 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 6 6 6 22 22 22 22 22 22 22 22 22 10 10 10 13 13 13 11 11 11 15 15 15 13 13 13 15 15 15 14 14 14 17 17 17 12 12 12 16 16 16 17 17 17 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 12 12 12 42 43 44 42 43 44 42 43 44 12 14 23 4 11 26 12 13 24 4 18 19 2 11 26 3 18 19 10 16 27 7 20 21 10 11 25 14 28 29 5 20 21 6 11 25 6 11 25 6 11 25 5 16 27 5 16 27 5 16 27 6 10 25 6 10 25 6 10 25 2 4 26 2 4 26 2 4 26 7 28 29 7 28 29 7 28 29 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 39 40 -2.8371 -133.738 111.9356 -53.1921 65.7248 -174.5196 59.1515 178.0685 -62.176 -164.734 -45.817 73.9385 27.5834 -94.9191 145.4555 -139.049 -23.5731 102.4331 -105.4361 10.6237 131.1878 -24.1619 95.2414 -138.252 92.4105 -23.1636 -148.0605 29.3058 -90.4939 143.5045 -139.6316 -16.478 101.7331 -6.0831 112.6864 -121.7338 155.968 -88.9167 34.322 -37.6427 -157.6823 81.2236 27.5872 -89.2808 144.3769 101.2164 -19.9901 -138.5031 -136.3892 102.4044 -16.1086 -14.6754 -135.8818 105.6052 63.1005 -52.9696 -178.1995 -56.4228 -172.4929 62.2772 -178.5839 65.346 -59.8839 4.999 121.0839 -118.5677 -110.2598 5.8251 126.1735 126.6194 -117.2957 3.0527 -111.4924 7.5524 126.8826 10.1861 129.2309 -111.4389 131.7705 -109.1848 10.1454 32.8202 147.9028 -86.521 151.8334 -93.0839 32.4922 -84.02 31.0626 156.6387 -174.0806 -54.1074 66.6829 -59.2756 60.6976 -178.5121 62.9942 -177.0326 -56.2423 -64.1598 56.1667 176.2094 -175.3007 -54.9742 65.0685 60.7042 -178.9693 -58.9266 -60.4214 179.558 59.9389 54.3738 -65.6467 174.7342 176.9701 56.9495 -62.6696 55.474 -64.6967 175.2662 -58.2824 -178.4531 61.5098 177.4031 57.2324 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 316.1992999999998 AuxInfo=1/0/N:20,21,18,19,22,16,14,10,12,11,13,17,15,8,9,7,2,5,3,4,6,1/E:(1,2)(3,4)(14,15)/CRV:14.1,15.1/rA:44SOOOOOOO1O1CCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;;s1;s1;s2;s3;s6s10s11;s2s4s11;s5s10;s3s4;s7s14;s5s7;s15;s15;s17;s17;s1;s10;s11;s12;s13;s14;s16;s16;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.018486 0.000000 3.339552 3.354918 0.000000 5.264178 2.324471 2.296297 0.000000 4.883222 3.060509 5.097123 5.164710 0.000000 1.717937 3.455052 2.616875 3.951085 3.856649 0.000000 6.976590 3.622271 6.638131 5.919278 2.293292 5.674799 0.000000 1.439746 5.133361 3.605038 5.540025 4.533129 2.514176 6.779809 0.000000 1.432622 5.879298 4.606580 6.348530 5.400862 2.484262 7.406110 2.506920 0.000000 3.974889 1.455913 3.362647 3.205385 2.445918 2.362788 3.590942 4.245074 4.623511 0.000000 3.424500 2.415695 1.432640 2.366243 3.797190 2.459620 5.375435 3.315346 4.680183 2.471035 0.000000 2.692573 2.411393 2.475873 3.360657 2.793743 1.419645 4.628046 2.765831 3.652679 1.550128 1.554392 0.000000 4.812804 1.425140 2.369979 1.425203 3.893627 3.499164 4.809426 4.805454 5.933131 2.382964 1.554093 2.467969 0.000000 4.759968 2.430154 4.797511 4.601573 1.441424 3.379797 2.364989 4.837506 5.147934 1.537952 3.716731 2.575901 3.595787 0.000000 4.453453 3.248453 1.467604 1.450135 5.703429 3.389387 6.828224 4.956680 5.525845 3.573001 2.380656 3.300695 2.378343 5.103209 0.000000 6.260916 2.782221 5.843786 5.055367 2.368978 4.778470 1.443451 6.345026 6.633921 2.587463 4.762931 3.923028 4.155149 1.543066 5.860175 0.000000 6.286069 3.532070 6.067727 5.715707 1.460175 5.210306 1.446628 5.831398 6.858611 3.444466 4.689410 4.017248 4.406250 2.379904 6.536445 2.355728 0.000000 4.356801 3.561287 2.449177 2.435294 5.872735 3.143657 6.903299 5.235808 5.089742 3.487554 3.246892 3.514642 3.268862 4.968304 1.512366 5.715295 6.835504 0.000000 5.469701 4.586434 2.395346 2.392848 7.099501 4.711596 8.196900 5.912032 6.593112 5.065327 3.524952 4.679793 3.508617 6.584567 1.513286 7.284076 7.857188 2.572774 0.000000 6.609912 3.263328 5.691999 5.112191 2.431847 5.523665 2.436141 6.043162 7.446493 3.729167 4.294268 4.150475 3.777286 3.234828 6.112244 3.153614 1.516853 6.712818 7.255924 0.000000 7.019546 5.012829 7.278420 7.157094 2.397387 6.206500 2.396026 6.395254 7.457858 4.755718 5.884436 5.112088 5.805491 3.535739 7.900117 3.562151 1.512995 8.194177 9.212944 2.573589 0.000000 1.726033 5.647148 2.988888 5.144569 6.258956 2.662978 8.237051 2.621036 2.609036 4.894831 3.751403 3.654686 5.106211 6.010170 3.976346 7.408601 7.586066 3.951425 4.582353 7.667359 8.469870 0.000000 4.086592 2.067474 3.548518 3.306090 3.395850 2.380966 4.271903 4.703775 4.534783 1.114299 3.078105 2.211924 2.949804 2.196174 3.451723 3.014177 4.389363 2.907577 4.952130 4.755549 5.677035 4.834153 0.000000 3.674870 3.243540 2.025068 3.167434 4.073838 3.164836 5.787705 3.143074 5.031183 3.352932 1.105963 2.237118 2.270638 4.355839 3.195056 5.419654 4.863797 4.239206 4.029992 4.309435 5.890724 3.991865 4.098319 0.000000 2.800706 3.088608 3.310522 4.301583 2.280927 2.095477 4.444832 2.383997 3.688861 2.231278 2.220860 1.119973 3.195215 2.621156 4.322484 4.050181 3.566141 4.624250 5.619492 3.829589 4.409330 4.077832 3.069932 2.412655 0.000000 5.718207 2.027012 3.197327 2.030631 4.218933 4.509761 4.865829 5.506479 6.891755 3.227305 2.328638 3.343911 1.101618 4.161870 3.202096 4.477667 4.396427 4.254724 4.026351 3.420894 5.758805 6.011212 3.909974 2.620058 3.838260 0.000000 4.558128 3.382047 5.282142 5.375811 2.025417 3.339458 3.033669 4.787547 4.635247 2.177466 4.353317 2.957023 4.482883 1.115061 5.649029 2.233121 3.118469 5.282473 7.156772 4.208158 3.936040 5.948683 2.461908 5.001311 2.916871 5.165106 0.000000 6.814363 3.700063 6.661404 5.872028 3.176568 5.342940 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7.138406 3.005842 2.268749 3.237908 1.098419 3.393573 3.256335 3.969588 3.478664 4.213989 4.233247 2.958589 4.669943 6.216846 3.982346 2.480809 3.777578 0.000000 4.827811 3.437914 5.279649 5.536264 2.122498 3.699825 2.823976 4.672241 5.338857 2.167851 3.978848 2.811139 4.180096 1.109972 5.959158 2.198311 3.022599 6.061124 7.399297 4.284563 3.719966 6.383246 2.491124 4.223253 2.505272 4.372905 0.000000 6.827558 3.763300 6.700712 6.134317 3.320197 5.298511 2.080828 6.967163 7.193506 3.173093 5.466356 4.556421 4.962900 2.226614 6.884415 1.100500 3.281023 6.749759 8.346560 4.176021 4.310071 8.185592 3.100722 5.921625 4.689859 5.007433 2.444331 0.000000 6.820920 2.539758 5.765238 4.694880 2.865044 5.089640 2.146022 6.968708 7.513971 2.699116 4.592287 4.170397 3.660351 2.195095 5.690155 1.106583 2.811007 5.721369 7.051791 3.054318 4.249972 7.846767 2.976323 5.106213 4.587839 3.576904 3.090870 1.815935 0.000000 5.688508 3.684719 3.453333 2.728177 6.472383 4.309815 7.716332 6.633036 6.579752 4.581015 4.141675 4.619939 3.676593 6.022351 2.164315 6.551077 7.479413 1.103629 2.842964 7.204130 8.839398 5.097171 4.560725 5.131382 5.706708 4.588695 6.741404 7.083685 5.912487 0.000000 4.178515 2.661372 2.736768 2.768093 5.248003 2.599073 6.582422 5.179446 5.006597 3.079827 3.071899 3.054575 2.982375 4.605358 2.186798 5.343853 6.418581 1.099989 3.519051 6.488287 7.706876 4.067180 2.954052 4.159814 4.141014 4.055253 5.165847 5.799297 4.942466 1.790827 0.000000 4.364939 4.272081 2.821143 3.445856 6.659343 3.464138 8.242554 5.462671 5.227650 4.677136 3.871415 4.184221 4.111704 6.198234 2.176727 7.072585 7.911893 1.104602 2.805548 7.898627 9.113617 3.448228 4.622527 4.799213 5.157969 5.155849 6.686090 7.562451 6.683979 1.793861 1.793558 0.000000 5.459821 5.342223 2.727250 3.403105 7.227171 4.994698 9.136249 5.966969 6.739183 5.982779 4.118547 5.191156 4.424357 7.301481 2.169764 8.274959 8.408868 2.838704 1.103528 8.105954 9.450090 4.161752 6.362946 4.590497 5.968791 5.149502 7.905242 9.020760 7.858877 3.234452 3.825849 2.625120 0.000000 6.040615 4.904462 2.654449 2.634430 6.417426 5.373926 8.325953 6.155092 7.509202 5.732377 3.633232 5.062320 3.655182 6.808137 2.163489 7.697832 7.420032 3.511468 1.101264 6.903280 8.398704 5.153537 6.375166 3.843982 5.750494 4.044296 7.544037 8.592414 7.248547 3.827414 4.336459 3.815659 1.796459 0.000000 6.603037 4.949069 3.414009 2.719098 7.144711 5.658132 8.754285 7.107214 7.866061 5.976126 4.439192 5.612843 4.092259 7.233996 2.165120 7.914757 8.096854 2.819575 1.103069 7.521582 9.284308 5.611045 6.376052 5.009479 6.520443 4.659767 8.033061 8.700760 7.289258 2.645810 3.835206 3.137406 1.791510 1.795448 0.000000 7.572683 3.165605 5.630338 4.227058 2.719115 6.030081 2.707830 7.342402 8.648667 3.821220 4.437038 4.762785 3.287133 3.306885 5.559658 2.896407 2.181897 6.177431 6.593737 1.103390 3.519791 8.350207 4.621097 4.562929 5.072367 2.497761 4.325199 3.921650 2.424276 6.346944 5.757056 7.210519 7.558619 6.438626 6.823858 0.000000 8.816912 4.859611 7.097537 5.877229 3.432077 7.443439 2.786922 8.337393 9.872542 5.234783 5.812845 6.078383 4.888534 4.301893 7.195719 3.744210 2.174215 7.916152 8.147628 1.103656 2.811621 9.744917 6.045766 5.674965 6.120192 3.976116 5.088965 4.626945 3.626151 8.125610 7.485714 8.923545 9.109263 7.843751 8.420217 1.793831 0.000000 7.650560 4.153598 5.667709 4.684785 2.711545 6.442447 3.438128 7.058621 8.887811 4.573885 4.442398 5.020057 3.698919 3.943541 5.912470 4.033373 2.179226 6.869326 6.749013 1.104255 2.861170 8.410807 5.576192 4.126776 5.051212 2.679623 4.775119 5.095061 3.934808 7.206655 6.582612 7.807618 7.670355 6.323610 7.148814 1.795299 1.792387 0.000000 7.296957 5.554906 7.152961 7.139590 2.684602 6.511767 2.658039 6.474415 8.050871 4.858015 5.696800 5.239382 5.731951 3.434233 7.923741 3.690499 2.164382 8.519535 9.110953 3.514635 1.101667 8.764255 5.566784 5.333740 4.622162 5.263160 3.298309 4.184529 4.547215 9.144274 7.842483 9.256915 9.770348 8.873204 9.761647 4.333883 3.825700 3.840251 0.000000 7.608989 5.548293 6.749068 6.577828 2.766845 6.834090 3.397429 6.648084 8.655119 5.223517 5.359478 5.412456 5.297407 4.074276 7.478141 4.432648 2.170884 8.356505 8.449023 2.817258 1.103138 8.791668 6.158888 4.777186 4.896993 4.577922 4.313197 5.235268 4.970989 8.942060 7.882456 9.135437 9.177612 8.021288 9.083814 3.836513 3.131485 2.659432 1.794919 0.000000 8.704225 6.030113 7.940916 7.436538 3.439222 7.702332 2.687442 7.934734 9.572630 5.731587 6.495808 6.337280 6.146650 4.345308 8.480199 4.092605 2.167581 9.167611 9.566838 2.855904 1.103732 10.005680 6.493010 6.138568 5.929945 5.421289 4.572749 4.688090 4.660608 9.630329 8.572649 10.033317 10.368215 9.246409 10.078367 3.836382 2.647621 3.269218 1.793656 1.794649 0.000000 2.418561 5.103080 2.238285 4.475802 6.221948 2.901294 8.323022 3.045982 3.737482 4.876024 3.277081 3.537254 4.522036 6.095534 3.227611 7.437317 7.684445 3.478049 3.703663 7.985417 8.475357 1.099402 5.137661 3.652985 3.950345 5.407264 6.260761 8.002964 7.444040 4.524275 3.673769 3.011503 3.232432 4.078024 4.681889 7.679601 9.087590 7.668351 8.435739 8.265691 9.537253 0.000000 2.429246 5.745841 3.633970 5.532802 7.170696 3.039950 9.015332 3.772905 2.947948 5.358478 4.520217 4.254819 5.592797 6.678977 4.228859 7.928848 8.643828 3.765948 4.833373 9.080873 9.513465 1.098320 5.234650 5.124378 4.732326 6.608894 6.701736 8.276944 7.951091 4.715958 3.762038 2.984804 4.251173 5.490607 5.595847 8.674850 10.174028 8.942898 9.349321 9.471923 10.562707 1.830089 0.000000 2.441846 6.665315 4.045027 6.308151 7.463123 3.863549 9.543624 3.096120 3.181277 6.150567 4.865569 4.747642 6.232201 7.248023 5.058819 8.667158 8.965278 5.091130 5.443724 9.470936 9.588503 1.099244 6.257809 5.091580 4.868266 7.096986 7.157839 9.099111 8.830262 6.113066 5.161342 4.420338 4.788699 5.793941 6.388243 9.256126 10.571385 9.174918 9.371993 9.377376 10.681745 1.849617 1.830780 0.000000 0.3638390 0.1797925 0.1404602 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= 263 263 263 264 265 MxSgAt= 44 MxSgA2= 44. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 16290 NPrTT= 81530 LenC2= 14220 LenP2D= 44159. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 1.69D-03 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 261 261 262 263 264 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1506.00602341028 -1506.08753860863 -0.081515198342 -1506.51994955785 -0.432410949223 -1505.24660084166 1.273348716188 -1506.56385419981 -1.317253358150 -1506.69123757096 -0.127383371144 -1506.71285748560 -0.021619914644 -1506.71619661587 -0.003339130273 -1506.71640205037 -0.000205434501 -1506.71640714001 -0.000005089636 -1506.71627860407 0.000128535936 -1506.71627922651 -0.000000622437 -1506.71627933072 -0.000000104211 -1506.71627954974 -0.000000219021 -1506.71627957480 -0.000000025054 -1506.71627957696 -0.000000002159 -1506.71627957709 -0.000000000140 -1506.71627957711 -0.000000000017 -1506.71627957713 -0.000000000023 -1506.71627958 19 1.503146500130e+03 -8.277627186413e+03 2.900227367902e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=699679682. IVT= 243854 IEndB= 243854 NGot= 939524096 MDV= 250017487 LenX= 250017487 LenY= 249943062 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= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.54985863e+00 -8.45412688e-01 3.93097801e-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 16 8 8 8 8 8 8 8 8 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 0.065297565 -0.097058578 -0.005798843 -0.018253466 -0.002100062 0.003849753 0.018188024 0.008938898 0.008450873 0.008117018 -0.023172185 0.007465237 0.004198540 0.017825185 0.012143683 -0.005547568 -0.032963683 -0.032776297 -0.024838744 -0.004884526 0.000202830 -0.076320832 0.054259126 0.173477539 -0.023271494 0.113640738 -0.161226937 -0.003510366 0.000132808 -0.012187902 -0.008700296 0.003810177 0.016615453 -0.018580989 -0.002237118 0.008094768 -0.003654022 -0.007203407 0.005587470 0.009892548 0.008616254 -0.018158303 0.007701538 -0.002457116 0.002597978 0.000020692 -0.013147758 -0.008303723 -0.004896066 0.001040841 0.004682147 -0.003287676 0.001526215 -0.019831254 0.007730504 -0.006405131 0.003362523 0.003142882 -0.008630635 0.007678120 -0.008022274 0.007389619 0.003618635 0.085888980 -0.031548687 0.011524274 -0.003127345 0.008249493 0.001782199 -0.006943638 -0.002275754 -0.003564069 0.004471341 -0.010704338 -0.002279592 0.001373308 0.006053312 0.003474084 0.003378360 -0.008369467 -0.001447401 0.005196454 -0.000384966 -0.003564552 0.005285322 0.002535559 -0.004773046 0.001250039 -0.003848636 0.000869392 0.001705149 -0.000907819 0.001878037 0.006928665 0.000158771 -0.000613580 0.003634095 0.003762895 -0.003446765 -0.003426073 0.001219031 0.001314946 0.000404382 -0.002299914 -0.003724340 0.000132423 0.000172344 -0.002203390 -0.005377035 -0.001121014 0.001582145 0.000782322 0.005285525 0.004647559 0.001844016 -0.001223938 -0.002955103 0.002735695 0.000888958 0.003403972 -0.002652146 -0.003338092 0.003868228 -0.011393144 0.009003302 -0.000891179 -0.009088913 0.004186504 -0.005313848 -0.008407778 0.007587269 0.000888281 0.173477539 0.028779251 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1506.82107191672 -1506.82109794812 -0.000026031404 -1506.82109727006 0.000000678061 -1506.82109825729 -0.000000987223 -1506.82109823750 0.000000019782 -1506.82109830001 -0.000000062502 -1506.82109830160 -0.000000001591 -1506.82109830186 -0.000000000259 -1506.82109830192 -0.000000000068 -1506.82109830 9 1.500759631811e+03 -8.110129609851e+03 2.818577191729e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=699679682. IVT= 243854 IEndB= 243854 NGot= 939524096 MDV= 250017487 LenX= 250017487 LenY= 249943062 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= 37128 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.317254 -18.809553 -18.792616 -18.790806 -18.788911 -18.788597 -18.782146 -18.776772 -18.776770 -10.019918 -10.011423 -10.010525 -9.976825 -9.976755 -9.973972 -9.970179 -9.962590 -9.955254 -9.899103 -9.894687 -9.893653 -9.891499 -7.908391 -5.928370 -5.926600 -5.925455 -1.014121 -1.003691 -0.989474 -0.953592 -0.934472 -0.911705 -0.906030 -0.901442 -0.748702 -0.743606 -0.733063 -0.702269 -0.676380 -0.644802 -0.640017 -0.634997 -0.606308 -0.588024 -0.556374 -0.547782 -0.532704 -0.518090 -0.498627 -0.474587 -0.470746 -0.454726 -0.451347 -0.442900 -0.437952 -0.430753 -0.430355 -0.423112 -0.413495 -0.411391 -0.403879 -0.396800 -0.391233 -0.386764 -0.382612 -0.371964 -0.359352 -0.356584 -0.354436 -0.351528 -0.344230 -0.339152 -0.335600 -0.328968 -0.326141 -0.322990 -0.308803 -0.300850 -0.289306 -0.285146 -0.277259 -0.269975 -0.265991 -0.259546 -0.253393 -0.248538 -0.238103 -0.228558 -0.224975 -0.215126 -0.132272 -0.070541 -0.020915 0.000172 0.013297 0.032471 0.038687 0.045841 0.059816 0.076680 0.082257 0.085000 0.089650 0.097347 0.097658 0.101703 0.107259 0.110150 0.113576 0.117005 0.124338 0.129988 0.132532 0.136743 0.139988 0.141267 0.146600 0.151547 0.155643 0.161772 0.166601 0.170214 0.176671 0.180283 0.183828 0.187579 0.190470 0.194342 0.197477 0.202969 0.209903 0.214349 0.220082 0.229897 0.231522 0.239939 0.242546 0.245255 0.255422 0.268190 0.278078 0.279403 0.292036 0.293461 0.302555 0.311219 0.314348 0.321737 0.323993 0.338537 0.348110 0.355269 0.356291 0.362728 0.368136 0.371378 0.373083 0.386173 0.398679 0.400544 0.411860 0.417182 0.424812 0.430846 0.436643 0.442472 0.454971 0.470667 0.482992 0.495404 0.497980 0.514618 0.525554 0.547977 0.560213 0.580984 0.589149 0.604907 0.623750 0.649056 0.665144 0.685422 0.701685 0.728652 0.736312 0.740524 0.758223 0.771622 0.790917 0.803848 0.813647 0.830902 0.843302 0.855308 0.868505 0.874963 0.882223 0.910064 0.919192 0.920361 0.942359 0.948359 0.968366 0.972401 0.980315 1.000457 1.019799 1.022598 1.026831 1.031842 1.056021 1.059235 1.062356 1.076226 1.081064 1.087434 1.094459 1.107900 1.112067 1.114863 1.125074 1.126548 1.129722 1.134425 1.144450 1.164558 1.186134 1.205817 1.211559 1.227987 1.238430 1.254350 1.267712 1.297913 1.327520 1.356181 1.374327 1.413669 1.459754 1.495210 1.672746 1.711541 1.763132 1.804526 1.834031 1.882300 5.028197 5.051502 5.092780 7.247983 22.387885 22.431672 22.469465 22.501737 22.516676 22.552867 22.575842 22.607183 22.615714 22.628313 22.634999 22.647299 22.654572 41.379476 41.397714 41.493460 41.521070 41.535064 41.558137 41.566605 41.585281 191.466270 121.098291 29.117968 29.118808 29.118597 29.116872 29.115709 29.116857 29.117187 29.117251 15.962319 15.962482 15.959120 15.958473 15.956493 15.957490 15.957954 15.953402 15.957207 15.954846 15.955154 15.954985 15.955008 18.406868 17.469017 17.475478 17.476950 2.224756 2.570351 2.237926 2.465880 2.629448 2.810595 2.875874 2.784246 1.595531 1.721230 1.813256 1.743277 1.678786 1.650820 1.370707 1.466065 2.418602 1.791996 1.892577 1.637852 1.796157 1.821122 1.468413 1.435712 1.392400 1.598295 1.848924 1.705353 1.406663 1.534091 1.453564 1.390184 1.496817 1.363010 1.467957 1.856807 1.292110 1.378270 1.363052 1.276376 1.260889 1.257120 1.241310 1.467092 1.317432 1.773551 1.672663 1.271751 1.296437 1.755997 1.959484 2.253041 2.327306 2.397893 2.284280 2.276332 2.219952 2.354153 2.411313 2.383042 2.313743 2.259418 2.277639 2.312137 3.347551 3.062436 2.621903 2.547254 2.491589 2.064349 2.060036 2.165234 2.125459 1.770352 1.626544 1.502966 1.745566 1.697273 1.459730 1.521865 1.511806 1.292223 1.357769 1.478789 1.656530 1.344614 1.669033 1.543986 1.491281 1.560307 1.483168 1.276475 1.518542 1.627130 1.335689 1.279100 1.519492 1.405285 1.481650 1.311990 1.458823 1.251634 1.241772 1.431232 1.494154 1.585421 1.705424 1.597466 1.499351 1.961849 1.704230 1.817538 2.092631 2.425697 1.770950 1.719520 1.857924 1.925941 1.633786 1.309210 1.628821 1.818020 1.842083 1.908096 2.003737 2.119510 2.200453 2.206667 1.980996 1.890928 2.194825 2.586470 2.072310 2.020892 2.128856 2.259031 2.045846 2.023486 2.210426 2.181251 2.290333 2.423487 2.209598 2.005664 2.021484 1.994544 1.896260 2.088872 1.897221 2.301427 2.400582 1.926022 2.440986 2.362946 2.486300 2.473355 2.436848 2.524702 2.570094 2.521876 2.641305 2.597306 2.724640 2.678374 2.624642 2.795217 2.813376 2.794466 2.820120 2.906455 2.924850 2.956131 2.985290 2.984507 2.858737 2.989020 2.896312 2.868167 2.964337 2.895748 2.882710 2.995336 2.950388 2.754593 2.923834 2.726707 2.953723 2.809136 2.963876 2.892105 2.768913 2.803908 2.796007 3.004973 2.929568 2.813751 2.795204 2.858677 2.968778 2.920292 2.927320 3.000385 2.892356 3.139398 3.011855 2.784410 2.925245 2.992029 3.050366 4.336287 3.366947 3.401482 4.514990 3.433092 5.085168 5.033055 5.339729 5.384850 5.337321 5.216449 13.845632 13.872844 13.830889 29.672046 57.411209 57.408745 57.416761 57.396910 57.417717 57.397145 57.393778 57.377496 57.376453 57.391859 57.390014 57.387621 57.395000 105.858184 105.856717 105.846973 105.843652 105.841186 105.846020 105.845249 105.840569 495.238233 1.500759631811D+03 PT26933S 2017-12-10T14:49:09.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 S O O O O O O O O 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 1.272330 -0.252927 -0.309910 -0.230130 -0.300903 -0.492178 -0.259803 -0.548817 -0.523863 -0.082947 -0.208226 -0.112101 -0.105381 -0.138320 0.413523 -0.370496 0.391293 -0.769771 -0.726823 -0.727536 -0.723437 -0.854326 0.252608 0.289411 0.359828 0.257510 0.250781 0.222370 0.246006 0.252313 0.284159 0.227099 0.214538 0.244384 0.233482 0.262477 0.230341 0.217621 0.244075 0.229601 0.219451 0.343377 0.284803 0.294513 0.00000 -18.78860 -18.78215 -18.77677 -18.77677 -10.01992 -10.01142 -10.01053 -9.97682 -9.97676 -9.97397 -9.97018 -9.96259 -9.95525 -9.89910 -9.89469 -9.89365 -9.89150 -7.90839 -5.92837 -5.92660 -5.92546 -1.01412 -1.00369 -0.98947 -0.95359 -0.93447 -0.91171 -0.90603 -0.90144 -0.74870 -0.74361 -0.73306 -0.70227 -0.67638 -0.64480 -0.64002 -0.63500 -0.60631 -0.58802 -0.55637 -0.54778 -0.53270 -0.51809 -0.49863 -0.47459 -0.47075 -0.45473 -0.45135 -0.44290 -0.43795 -0.43075 -0.43036 -0.42311 -0.41349 -0.41139 -0.40388 -0.39680 -0.39123 -0.38676 -0.38261 -0.37196 -0.35935 -0.35658 -0.35444 -0.35153 -0.34423 -0.33915 -0.33560 -0.32897 -0.32614 -0.32299 -0.30880 -0.30085 -0.28931 -0.28515 -0.27726 -0.26997 -0.26599 -0.25955 -0.25339 -0.24854 -0.23810 -0.22856 -0.22498 -0.21513 -0.13227 -0.07054 -0.02092 0.00017 0.01330 0.03247 0.03869 0.04584 0.05982 0.07668 0.08226 0.08500 0.08965 0.09735 0.09766 0.10170 0.10726 0.11015 0.11358 0.11701 0.12434 0.12999 0.13253 0.13674 0.13999 0.14127 0.14660 0.15155 0.15564 0.16177 0.16660 0.17021 0.17667 0.18028 0.18383 0.18758 0.19047 0.19434 0.19748 0.20297 0.20990 0.21435 0.22008 0.22990 0.23152 0.23994 0.24255 0.24525 0.25542 0.26819 0.27808 0.27940 0.29204 0.29346 0.30256 0.31122 0.31435 0.32174 0.32399 0.33854 0.34811 0.35527 0.35629 0.36273 0.36814 0.37138 0.37308 0.38617 0.39868 0.40054 0.41186 0.41718 0.42481 0.43085 0.43664 0.44247 0.45497 0.47067 0.48299 0.49540 0.49798 0.51462 0.52555 0.54798 0.56021 0.58098 0.58915 0.60491 0.62375 0.64906 0.66514 0.68542 0.70168 0.72865 0.73631 0.74052 0.75822 0.77162 0.79092 0.80385 0.81365 0.83090 0.84330 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0.29158 0.50797 0.28084 0.50736 0.24713 0.50679 0.26595 0.51020 0.24891 0.50750 0.26502 0.50780 0.27648 0.50792 0.25073 0.50766 0.27649 0.50696 0.26937 0.49106 0.17999 0.50050 0.22180 0.50089 0.21444 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 S O O O O O O O O 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 1.051853 -0.248273 -0.316344 -0.237615 -0.322698 -0.408939 -0.267381 -0.516044 -0.498679 -0.141522 -0.142738 -0.098811 -0.096937 -0.085295 0.346703 -0.370782 0.372938 -0.663543 -0.693931 -0.692722 -0.692317 -0.741007 0.267023 0.268829 0.314432 0.268943 0.233716 0.235551 0.232233 0.228892 0.275248 0.198980 0.211187 0.245516 0.227259 0.240891 0.227486 0.215721 0.241347 0.215844 0.223664 0.328951 0.277699 0.284673 0.00000 8.53643626e-01 -8.86747235e-01 5.32501870e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.1697 -2.2539 1.3535 3.4088 -119.8093 -159.8306 -140.9295 -0.8945 -2.1083 4.7887 20.3805 -19.6408 -0.7397 -0.8945 -2.1083 4.7887 122.1229 -180.4707 137.0843 -7.5062 -11.1969 48.7193 -38.9342 -72.8159 71.8866 18.5556 -5988.7930 -3356.2069 -1332.2332 -359.0231 156.1241 -538.8492 560.4470 431.2367 511.6291 -1386.4660 -1187.1407 -857.1484 113.1896 173.2807 -217.1359 0 -1506.8210983 9.733E-9 1.443E-5 15.1524256,-14.6024408,-0.5499848,-0.6650368,-1.5674632,3.5602982 C01 [X(C13H22O8S1)] 0.8536436 -0.8867472 0.5325019 @ 0.000006126 0.000037233 0.000009010 -0.000001970 -0.000007119 0.000024515 0.000018372 -0.000025346 -0.000010141 0.000006960 -0.000021986 -0.000021847 -0.000012389 0.000004076 -0.000002690 -0.000006535 -0.000031595 -0.000055257 -0.000008870 -0.000014177 -0.000030760 0.000003503 -0.000007736 0.000001985 0.000003310 -0.000011142 0.000001286 0.000019568 0.000042793 -0.000021491 -0.000035769 0.000007662 -0.000012976 -0.000012560 -0.000018179 0.000036183 0.000009613 0.000032843 -0.000010096 0.000012129 -0.000019441 -0.000019226 -0.000012241 0.000021760 0.000049510 -0.000011731 0.000017831 0.000021014 0.000005538 0.000008735 0.000031117 0.000021293 0.000010465 -0.000015038 -0.000000081 -0.000003869 0.000006709 -0.000001570 0.000000265 -0.000004293 0.000003418 -0.000006157 -0.000009919 0.000028885 -0.000016630 -0.000000316 -0.000007635 -0.000006626 0.000002270 0.000008403 0.000002548 0.000005999 0.000003214 -0.000015730 0.000000471 -0.000012273 -0.000000186 0.000000707 -0.000004552 -0.000004023 -0.000002145 0.000007898 -0.000005444 -0.000008355 0.000001496 0.000001619 -0.000003734 0.000003002 -0.000004740 0.000005647 -0.000006424 -0.000000561 0.000017485 -0.000002998 -0.000013113 0.000000251 -0.000000656 0.000000315 0.000004342 -0.000004053 0.000005246 0.000006306 -0.000001547 -0.000003706 0.000007798 -0.000002427 0.000007700 0.000004118 -0.000009623 0.000006872 -0.000000059 -0.000000233 0.000002594 -0.000002190 0.000000951 0.000004224 -0.000005139 -0.000003718 0.000005318 -0.000003319 -0.000003727 0.000007046 -0.000004075 -0.000004229 0.000008767 0.000006385 0.000002674 0.000002494 -0.000002287 0.000001462 -0.000000901 0.000002247 316.1992999999998 AuxInfo=1/0/N:20,21,18,19,22,16,14,10,12,11,13,17,15,8,9,7,2,5,3,4,6,1/E:(1,2)(3,4)(14,15)/CRV:14.1,15.1/rA:44SOOOOOOO1O1CCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;;s1;s1;s2;s3;s6s10s11;s2s4s11;s5s10;s3s4;s7s14;s5s7;s15;s15;s17;s17;s1;s10;s11;s12;s13;s14;s16;s16;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000225084 EM64L-G09RevD.01 10-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C13H22O8S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 316.1992999999998 0 1 AuxInfo=1/0/N:20,21,18,19,22,16,14,10,12,11,13,17,15,8,9,7,2,5,3,4,6,1/E:(1,2)(3,4)(14,15)/CRV:14.1,15.1/rA:44SOOOOOOO1O1CCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;;s1;s1;s2;s3;s6s10s11;s2s4s11;s5s10;s3s4;s7s14;s5s7;s15;s15;s17;s17;s1;s10;s11;s12;s13;s14;s16;s16;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7273.inp" -scrdir="/scratch/" chk=000225084-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 000225084 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 32 16 16 16 16 16 16 16 16 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 31.9720718 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000274 0.000067 0.080803 0.025867 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.465438e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2283.9716963152 272 628 272 90 90 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 316.1992999999998 AuxInfo=1/0/N:20,21,18,19,22,16,14,10,12,11,13,17,15,8,9,7,2,5,3,4,6,1/E:(1,2)(3,4)(14,15)/CRV:14.1,15.1/rA:44SOOOOOOO1O1CCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;;s1;s1;s2;s3;s6s10s11;s2s4s11;s5s10;s3s4;s7s14;s5s7;s15;s15;s17;s17;s1;s10;s11;s12;s13;s14;s16;s16;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.034136 0.000000 3.529200 3.328032 0.000000 5.530205 2.415729 2.345933 0.000000 5.503203 2.947728 4.669282 4.503117 0.000000 1.911700 3.235797 2.778256 4.130200 4.322857 0.000000 7.393097 4.060723 6.733498 6.039352 2.367968 6.007796 0.000000 1.624081 5.368722 3.762024 5.805089 5.023865 2.851897 7.108912 0.000000 1.612134 6.022009 5.009801 6.839522 6.505094 2.830815 8.088916 2.816278 0.000000 4.136042 1.475003 3.573601 3.570929 2.460353 2.418914 3.730215 4.424329 4.958053 0.000000 3.620660 2.437034 1.470568 2.397904 3.201574 2.543586 5.324662 3.537169 5.055051 2.475381 0.000000 2.817508 2.432155 2.557165 3.543589 2.927438 1.462912 4.838433 2.961513 3.962330 1.555456 1.568235 0.000000 4.971369 1.483587 2.402093 1.436976 3.076725 3.489172 4.749684 5.043395 6.260518 2.407264 1.559367 2.501736 0.000000 5.071837 2.493109 4.763919 4.636427 1.484290 3.656567 2.360393 4.981333 5.799725 1.537835 3.414844 2.562052 3.274881 0.000000 4.678925 3.175330 1.500888 1.487844 5.284078 3.561792 7.036479 5.178082 5.981142 3.939011 2.417538 3.454382 2.373439 5.253690 0.000000 6.499134 3.002952 5.939501 5.268083 2.381355 4.932614 1.476703 6.514615 7.105577 2.599699 4.642998 3.963922 4.043085 1.542178 6.130197 0.000000 6.999403 3.862841 5.992770 5.403102 1.507314 5.763361 1.478141 6.483017 7.938641 3.657426 4.550829 4.398335 4.077402 2.425229 6.426555 2.363616 0.000000 4.609072 3.304990 2.509782 2.490469 5.867749 3.316630 7.344521 5.541016 5.581314 3.945978 3.284932 3.707602 3.186900 5.439432 1.533701 6.197438 7.025682 0.000000 5.680170 4.600258 2.447527 2.434700 6.534066 4.900447 8.347718 6.082994 7.027837 5.433888 3.611339 4.836462 3.599111 6.681848 1.524950 7.542258 7.607220 2.570602 0.000000 7.743800 3.884638 6.013698 4.918658 2.466158 6.381055 2.485027 7.290449 8.839975 4.242289 4.711918 5.003190 3.842197 3.424255 6.176882 3.159588 1.534842 6.918070 7.178591 0.000000 7.629444 5.263273 6.954277 6.655736 2.478108 6.693453 2.429165 6.835116 8.536532 4.856408 5.502692 5.318268 5.312493 3.515510 7.594326 3.610665 1.525905 8.297562 8.702444 2.574666 0.000000 1.898098 5.640522 3.184645 5.359430 6.685383 2.900453 8.697926 2.895720 2.882508 5.187444 4.011780 3.863540 5.289706 6.385051 4.122425 7.748480 8.181481 4.053808 4.697526 8.642677 8.930266 0.000000 4.179415 2.086613 4.161857 4.203339 3.416877 2.398028 4.238102 4.795459 4.673807 1.104666 3.330251 2.195377 3.275176 2.169862 4.384512 2.892403 4.484003 3.989680 5.909280 5.127748 5.676887 5.265948 0.000000 3.970841 3.281969 2.083178 3.093030 3.125612 3.316254 5.434985 3.416743 5.482215 3.206352 1.099404 2.210200 2.232699 3.749250 3.209885 5.033109 4.420647 4.286329 4.108673 4.596927 5.118012 4.418431 4.167053 0.000000 2.790346 3.308739 3.269437 4.444844 2.741430 2.112870 4.764169 2.409755 3.884645 2.220971 2.197364 1.104891 3.284725 2.597044 4.390100 4.133211 4.232224 4.765070 5.665087 5.077718 4.859904 4.167352 2.866984 2.323026 0.000000 5.817181 2.115173 3.245458 2.053120 2.784609 4.428419 4.354538 5.646073 7.138406 3.005842 2.268749 3.237908 1.098419 3.393573 3.256334 3.969588 3.478664 4.213989 4.233247 2.958589 4.669943 6.216846 3.982346 2.480808 3.777578 0.000000 4.827812 3.437914 5.279650 5.536263 2.122498 3.699826 2.823975 4.672241 5.338858 2.167851 3.978848 2.811140 4.180096 1.109972 5.959158 2.198311 3.022598 6.061124 7.399297 4.284563 3.719967 6.383246 2.491124 4.223254 2.505272 4.372905 0.000000 6.827558 3.763300 6.700712 6.134316 3.320196 5.298512 2.080829 6.967162 7.193506 3.173093 5.466356 4.556421 4.962900 2.226614 6.884415 1.100500 3.281023 6.749759 8.346560 4.176021 4.310071 8.185592 3.100721 5.921625 4.689859 5.007433 2.444330 0.000000 6.820921 2.539759 5.765239 4.694880 2.865044 5.089641 2.146021 6.968708 7.513971 2.699117 4.592288 4.170398 3.660351 2.195096 5.690155 1.106583 2.811007 5.721370 7.051791 3.054318 4.249973 7.846767 2.976323 5.106213 4.587840 3.576904 3.090870 1.815936 0.000000 5.688508 3.684719 3.453334 2.728178 6.472384 4.309816 7.716332 6.633036 6.579752 4.581016 4.141675 4.619940 3.676593 6.022351 2.164316 6.551077 7.479413 1.103629 2.842964 7.204130 8.839398 5.097170 4.560725 5.131382 5.706708 4.588695 6.741405 7.083685 5.912488 0.000000 4.178515 2.661372 2.736769 2.768093 5.248003 2.599073 6.582422 5.179446 5.006597 3.079826 3.071898 3.054575 2.982374 4.605358 2.186798 5.343853 6.418581 1.099990 3.519052 6.488287 7.706876 4.067180 2.954052 4.159814 4.141014 4.055253 5.165846 5.799297 4.942466 1.790827 0.000000 4.364939 4.272081 2.821143 3.445856 6.659344 3.464138 8.242553 5.462672 5.227649 4.677136 3.871415 4.184221 4.111704 6.198234 2.176728 7.072585 7.911893 1.104602 2.805549 7.898626 9.113617 3.448228 4.622527 4.799213 5.157969 5.155849 6.686090 7.562451 6.683979 1.793860 1.793558 0.000000 5.459821 5.342223 2.727249 3.403105 7.227171 4.994698 9.136249 5.966969 6.739183 5.982778 4.118546 5.191156 4.424357 7.301480 2.169764 8.274959 8.408868 2.838704 1.103528 8.105954 9.450090 4.161753 6.362946 4.590496 5.968791 5.149501 7.905242 9.020759 7.858877 3.234452 3.825850 2.625121 0.000000 6.040615 4.904462 2.654448 2.634431 6.417427 5.373926 8.325953 6.155092 7.509201 5.732377 3.633232 5.062320 3.655182 6.808137 2.163488 7.697833 7.420033 3.511467 1.101264 6.903280 8.398704 5.153537 6.375165 3.843981 5.750494 4.044296 7.544037 8.592414 7.248548 3.827414 4.336459 3.815659 1.796458 0.000000 6.603036 4.949069 3.414008 2.719098 7.144711 5.658133 8.754284 7.107213 7.866060 5.976126 4.439192 5.612843 4.092259 7.233996 2.165120 7.914757 8.096854 2.819575 1.103068 7.521582 9.284308 5.611045 6.376052 5.009478 6.520442 4.659766 8.033061 8.700760 7.289259 2.645810 3.835206 3.137406 1.791509 1.795448 0.000000 7.572683 3.165605 5.630337 4.227057 2.719115 6.030081 2.707830 7.342401 8.648666 3.821220 4.437038 4.762785 3.287133 3.306886 5.559657 2.896408 2.181897 6.177431 6.593737 1.103390 3.519791 8.350207 4.621096 4.562929 5.072367 2.497761 4.325198 3.921651 2.424276 6.346944 5.757056 7.210519 7.558618 6.438626 6.823857 0.000000 8.816912 4.859611 7.097538 5.877229 3.432077 7.443439 2.786922 8.337393 9.872542 5.234784 5.812845 6.078383 4.888534 4.301893 7.195719 3.744210 2.174215 7.916152 8.147629 1.103656 2.811620 9.744916 6.045765 5.674966 6.120192 3.976117 5.088965 4.626945 3.626151 8.125611 7.485714 8.923545 9.109263 7.843751 8.420217 1.793831 0.000000 7.650560 4.153599 5.667709 4.684785 2.711545 6.442448 3.438127 7.058620 8.887811 4.573886 4.442398 5.020057 3.698919 3.943541 5.912470 4.033374 2.179226 6.869327 6.749014 1.104255 2.861169 8.410807 5.576191 4.126776 5.051211 2.679624 4.775119 5.095061 3.934808 7.206655 6.582612 7.807618 7.670355 6.323611 7.148814 1.795299 1.792387 0.000000 7.296957 5.554906 7.152961 7.139589 2.684602 6.511767 2.658038 6.474415 8.050871 4.858015 5.696800 5.239382 5.731951 3.434233 7.923741 3.690499 2.164382 8.519534 9.110953 3.514635 1.101666 8.764254 5.566783 5.333740 4.622162 5.263160 3.298309 4.184529 4.547215 9.144274 7.842483 9.256915 9.770347 8.873204 9.761646 4.333883 3.825700 3.840250 0.000000 7.608989 5.548293 6.749069 6.577828 2.766845 6.834090 3.397428 6.648083 8.655119 5.223518 5.359479 5.412456 5.297408 4.074275 7.478141 4.432648 2.170884 8.356505 8.449024 2.817258 1.103137 8.791668 6.158888 4.777186 4.896992 4.577922 4.313197 5.235268 4.970989 8.942060 7.882456 9.135437 9.177612 8.021289 9.083814 3.836513 3.131486 2.659432 1.794918 0.000000 8.704224 6.030113 7.940916 7.436537 3.439221 7.702332 2.687442 7.934733 9.572630 5.731588 6.495807 6.337279 6.146650 4.345308 8.480199 4.092606 2.167581 9.167610 9.566838 2.855903 1.103732 10.005680 6.493009 6.138567 5.929944 5.421288 4.572749 4.688090 4.660608 9.630329 8.572648 10.033316 10.368214 9.246408 10.078366 3.836381 2.647621 3.269217 1.793656 1.794648 0.000000 2.418560 5.103080 2.238286 4.475802 6.221948 2.901294 8.323022 3.045982 3.737482 4.876024 3.277080 3.537254 4.522036 6.095533 3.227612 7.437317 7.684445 3.478049 3.703663 7.985417 8.475357 1.099402 5.137661 3.652985 3.950345 5.407263 6.260762 8.002964 7.444041 4.524275 3.673769 3.011503 3.232432 4.078024 4.681889 7.679600 9.087590 7.668351 8.435738 8.265691 9.537253 0.000000 2.429246 5.745840 3.633970 5.532802 7.170696 3.039950 9.015332 3.772905 2.947948 5.358478 4.520216 4.254819 5.592797 6.678977 4.228859 7.928847 8.643828 3.765948 4.833373 9.080872 9.513465 1.098320 5.234650 5.124378 4.732326 6.608894 6.701736 8.276943 7.951091 4.715958 3.762038 2.984804 4.251174 5.490607 5.595847 8.674849 10.174028 8.942898 9.349321 9.471923 10.562706 1.830089 0.000000 2.441845 6.665315 4.045027 6.308151 7.463123 3.863548 9.543623 3.096120 3.181277 6.150566 4.865569 4.747642 6.232201 7.248023 5.058819 8.667157 8.965277 5.091129 5.443724 9.470936 9.588502 1.099244 6.257809 5.091580 4.868266 7.096986 7.157839 9.099110 8.830262 6.113066 5.161342 4.420339 4.788699 5.793940 6.388242 9.256125 10.571384 9.174917 9.371993 9.377376 10.681744 1.849617 1.830780 0.000000 C13H22O8S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 316.1992999999998 AuxInfo=1/0/N:20,21,18,19,22,16,14,10,12,11,13,17,15,8,9,7,2,5,3,4,6,1/E:(1,2)(3,4)(14,15)/CRV:14.1,15.1/rA:44SOOOOOOO1O1CCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;;s1;s1;s2;s3;s6s10s11;s2s4s11;s5s10;s3s4;s7s14;s5s7;s15;s15;s17;s17;s1;s10;s11;s12;s13;s14;s16;s16;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3638390 0.1797925 0.1404602 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= 16290 NPrTT= 81530 LenC2= 14220 LenP2D= 44159. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 1.69D-03 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 262 262 263 265 265 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1506.07045355471 -1506.30731561775 -0.236862063042 -1505.36031739404 0.946998223714 -1506.29039548833 -0.930078094291 -1506.69448731557 -0.404091827240 -1506.64049249269 0.053994822883 -1506.65552573127 -0.015033238582 -1506.80306747428 -0.147541743013 -1506.81864131583 -0.015573841546 -1506.82061398485 -0.001972669022 -1506.82074657935 -0.000132594497 -1506.82075801925 -0.000011439899 -1506.82115545041 -0.000397431158 -1506.82114515608 0.000010294326 -1506.82115801920 -0.000012863123 -1506.82115801941 -0.000000000211 -1506.82115829203 -0.000000272622 -1506.82115830075 -0.000000008716 -1506.82115830333 -0.000000002583 -1506.82115830407 -0.000000000735 -1506.82115830395 0.000000000123 -1506.82115830397 -0.000000000027 -1506.82115830 22 1.500759391723e+03 -8.110129019049e+03 2.818576772707e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 244306 IEndB= 244306 NGot= 402653184 MDV= 402499775 LenX= 402499775 LenY= 402425350 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= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652468 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= 780000000 NMat= 135 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= 135 NMatS0= 135 NMatT0= 0 NMatD0= 135 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.64D-14 1.00D-09 XBig12= 3.00D+02 6.01D+00. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.64D-14 1.00D-09 XBig12= 2.47D+02 3.14D+00. 132 vectors produced by pass 2 Test12= 1.64D-14 1.00D-09 XBig12= 6.39D-01 1.51D-01. 132 vectors produced by pass 3 Test12= 1.64D-14 1.00D-09 XBig12= 2.91D-04 1.53D-03. 87 vectors produced by pass 4 Test12= 1.64D-14 1.00D-09 XBig12= 5.44D-08 4.85D-05. 7 vectors produced by pass 5 Test12= 1.64D-14 1.00D-09 XBig12= 4.71D-12 2.12D-07. 3 vectors produced by pass 6 Test12= 1.64D-14 1.00D-09 XBig12= 1.22D-15 3.92D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 625 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 192.98 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 229.068 -3.771 188.183 5.643 -3.896 161.675 357.693 -30.111 337.180 17.354 -3.484 350.426 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7226.600S 2017-12-10T15:19:27.000+01:00 -88.31727 -18.80957 -18.79265 -18.79081 -18.78892 -18.78860 -18.78216 -18.77676 -18.77675 -10.01992 -10.01142 -10.01052 -9.97683 -9.97676 -9.97396 -9.97017 -9.96260 -9.95525 -9.89910 -9.89469 -9.89365 -9.89150 -7.90840 -5.92838 -5.92661 -5.92547 -1.01412 -1.00370 -0.98947 -0.95360 -0.93448 -0.91171 -0.90604 -0.90144 -0.74870 -0.74360 -0.73307 -0.70227 -0.67638 -0.64480 -0.64001 -0.63500 -0.60631 -0.58802 -0.55637 -0.54778 -0.53270 -0.51809 -0.49863 -0.47458 -0.47074 -0.45473 -0.45136 -0.44291 -0.43795 -0.43075 -0.43036 -0.42311 -0.41350 -0.41139 -0.40388 -0.39680 -0.39124 -0.38676 -0.38261 -0.37196 -0.35935 -0.35658 -0.35444 -0.35152 -0.34423 -0.33916 -0.33560 -0.32896 -0.32614 -0.32299 -0.30880 -0.30085 -0.28931 -0.28514 -0.27727 -0.26999 -0.26601 -0.25956 -0.25340 -0.24854 -0.23811 -0.22857 -0.22497 -0.21513 -0.13228 -0.07055 -0.02094 0.00017 0.01325 0.03248 0.03869 0.04584 0.05981 0.07668 0.08225 0.08499 0.08965 0.09732 0.09766 0.10170 0.10726 0.11015 0.11358 0.11700 0.12433 0.12998 0.13253 0.13673 0.13999 0.14126 0.14659 0.15154 0.15562 0.16176 0.16661 0.17021 0.17668 0.18028 0.18384 0.18758 0.19045 0.19434 0.19748 0.20296 0.20989 0.21435 0.22008 0.22987 0.23152 0.23992 0.24253 0.24525 0.25542 0.26819 0.27808 0.27940 0.29204 0.29346 0.30253 0.31121 0.31431 0.32174 0.32400 0.33856 0.34812 0.35527 0.35628 0.36272 0.36807 0.37141 0.37309 0.38615 0.39868 0.40055 0.41185 0.41719 0.42486 0.43083 0.43665 0.44247 0.45489 0.47067 0.48300 0.49537 0.49795 0.51461 0.52547 0.54792 0.56024 0.58094 0.58913 0.60490 0.62375 0.64906 0.66514 0.68547 0.70166 0.72866 0.73632 0.74050 0.75823 0.77161 0.79091 0.80383 0.81364 0.83090 0.84330 0.85529 0.86851 0.87498 0.88222 0.91007 0.91919 0.92038 0.94235 0.94835 0.96836 0.97239 0.98031 1.00045 1.01980 1.02260 1.02684 1.03184 1.05604 1.05923 1.06236 1.07623 1.08107 1.08744 1.09446 1.10790 1.11207 1.11487 1.12507 1.12655 1.12972 1.13443 1.14444 1.16456 1.18613 1.20582 1.21158 1.22799 1.23844 1.25436 1.26772 1.29789 1.32752 1.35617 1.37434 1.41366 1.45972 1.49521 1.67269 1.71155 1.76312 1.80450 1.83405 1.88231 5.02816 5.05145 5.09279 7.24797 22.38788 22.43167 22.46946 22.50174 22.51668 22.55286 22.57584 22.60718 22.61572 22.62831 22.63500 22.64729 22.65457 41.37945 41.39770 41.49344 41.52108 41.53506 41.55813 41.56661 41.58528 191.46625 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 S O O O O O O O O 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 1.051627 -0.248309 -0.316167 -0.237599 -0.322761 -0.408651 -0.267399 -0.515822 -0.498643 -0.141528 -0.142076 -0.099856 -0.096941 -0.084987 0.346387 -0.370931 0.373057 -0.663731 -0.693746 -0.692723 -0.692399 -0.741045 0.267098 0.268603 0.314654 0.268952 0.233649 0.235547 0.232257 0.228912 0.275283 0.199014 0.211174 0.245524 0.227244 0.240899 0.227478 0.215735 0.241333 0.215849 0.223668 0.328957 0.277724 0.284691 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 S O O O O O O O O C C C C C C C C C C C C C 1.051627 -0.248309 -0.316167 -0.237599 -0.322761 -0.408651 -0.267399 -0.515822 -0.498643 0.125569 0.126527 0.214798 0.172010 0.148662 0.346387 0.096873 0.373057 0.039477 -0.009805 -0.008610 -0.011550 0.150328 0.00000 4.66706271e-01 1.22742017e+00 -2.70127785e-01 2.29067839e+02 -3.77129627e+00 1.88182533e+02 5.64348973e+00 -3.89623284e+00 1.61674669e+02 -2.3967 -0.0009 0.0011 0.0017 4.2233 7.2480 21.1231 30.6433 47.6560 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.2977 30.3620 47.5738 57.9627 62.3853 74.5341 86.9383 114.7687 136.1281 150.5109 154.8495 169.7248 179.1591 183.9513 188.5434 200.7117 224.4322 232.3673 235.8842 244.1803 265.7530 277.0003 312.6376 326.4052 334.2493 341.2237 347.0739 364.3735 387.3111 398.1772 407.7710 471.0943 501.5211 508.0260 539.1842 574.3911 579.4614 589.3295 602.8008 646.9795 693.2393 707.5672 725.2019 738.3456 743.9971 769.1299 786.0544 833.3069 835.5328 858.8753 876.1918 910.8466 917.2193 925.4370 927.5651 929.5439 936.8855 954.4669 976.3110 980.9836 986.0316 989.2220 996.9129 1010.9897 1019.2874 1038.2755 1058.0626 1067.0588 1073.3041 1107.2824 1136.3208 1137.6061 1188.3932 1201.9906 1205.6921 1209.2447 1229.5345 1249.7183 1253.2887 1264.0207 1270.2892 1293.7041 1299.8210 1306.1811 1314.4982 1321.6031 1331.3105 1350.5219 1353.2331 1375.7025 1383.4726 1390.3748 1395.3784 1406.4929 1432.6082 1447.8247 1450.9762 1452.9130 1454.3190 1467.3690 1468.2959 1471.5057 1473.4517 1478.6391 2973.9001 2993.4007 3001.1144 3004.6746 3004.9007 3007.4069 3018.5308 3037.1772 3047.4726 3091.7338 3093.4278 3094.1200 3100.3180 3106.4459 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