Gaussian 09 GINC-KIMIK2125 CBGUSER 000071911 EM64L-G09RevD.01 8-Jun-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 234.18799999999987 0 1 AuxInfo=1/0/N:15,16,19,17,18,5,6,13,14,11,3,4,10,7,12,9,8,2,1/E:(1,2)(4,5)(6,7)(8,9)(11,12)/CRV:3.3,4.3,5.3,8.3,9.3,16.3/rA:46ONCCCCCCC3CCCC3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4s5;s2;s1s7;s8;s1;s10;s11;s9;s9;s12;s12;s13;s14;s17s18;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s10;s10;s11;s11;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23323.inp" -scrdir="/scratch/" chk=000071911.chk nprocshared=8 mem=31GB #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 000071911 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 15 16 16 16 17 17 18 18 19 8 10 3 4 7 5 20 21 6 22 23 6 24 25 26 27 8 28 29 9 30 13 14 11 31 32 12 33 34 15 16 35 17 36 18 37 38 39 40 41 42 43 19 44 19 45 46 1.4208 1.4223 1.4625 1.4626 1.4554 1.5215 1.0943 1.0975 1.5217 1.0976 1.0945 1.5257 1.0947 1.0965 1.0963 1.0947 1.5336 1.0981 1.0981 1.5129 1.0975 1.3843 1.3843 1.524 1.096 1.0888 1.5373 1.0978 1.0979 1.5294 1.5304 1.097 1.3949 1.0861 1.3949 1.0863 1.095 1.0956 1.0943 1.0959 1.0947 1.095 1.3948 1.086 1.3949 1.0861 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 3 3 4 2 2 2 5 5 20 2 2 2 6 6 22 3 3 3 6 6 24 4 4 4 5 5 26 2 2 2 8 8 28 1 1 1 7 7 9 8 8 13 1 1 1 11 11 31 10 10 10 12 12 33 11 11 11 15 15 16 9 9 17 9 9 18 12 12 12 38 38 39 12 12 12 41 41 42 13 13 19 14 14 19 17 17 18 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 10 4 7 7 5 20 21 20 21 21 6 22 23 22 23 23 6 24 25 24 25 25 5 26 27 26 27 27 8 28 29 28 29 29 7 9 30 9 30 30 13 14 14 11 31 32 31 32 32 12 33 34 33 34 34 15 16 35 16 35 35 17 36 36 18 37 37 38 39 40 39 40 40 41 42 43 42 43 43 19 44 44 19 45 45 18 46 46 111.5027 105.0472 112.4433 112.4402 102.9257 113.1452 111.9537 110.0053 109.7797 108.8869 102.9637 111.7758 112.1821 109.6771 111.5924 108.5839 105.1498 111.5218 110.8625 111.7322 109.724 107.8665 105.1634 110.8212 111.503 109.7679 111.7346 107.8671 110.8351 111.4022 108.2172 110.2741 108.8777 107.1076 110.2838 108.2146 108.3409 111.486 110.4455 107.9685 119.2393 119.2325 121.5282 108.694 107.5569 114.3558 109.5975 108.8857 107.678 113.7398 109.1345 109.0389 109.5514 109.7361 105.2945 112.3874 109.8528 107.8044 109.7379 108.337 108.6222 119.2415 121.2776 119.4807 119.2354 122.5029 118.2299 110.808 110.1819 112.4841 107.6527 108.2967 107.2309 109.9856 112.5143 111.1437 106.9998 107.4418 108.5431 119.9934 120.0126 119.9939 120.0005 120.0157 119.9823 120.0011 119.9979 120.001 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 8 8 8 4 4 4 7 7 7 3 3 3 7 7 7 3 3 3 4 4 4 2 2 2 20 20 20 21 21 21 2 2 2 22 22 22 23 23 23 3 3 3 24 24 24 25 25 25 2 2 2 28 28 28 29 29 29 1 1 7 7 30 30 8 8 14 14 8 8 13 13 1 1 1 31 31 31 32 32 32 10 10 10 33 33 33 34 34 34 11 11 11 16 16 16 35 35 35 11 11 11 15 15 15 35 35 35 9 9 36 36 9 9 37 37 13 13 44 44 14 14 45 45 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 8 8 8 10 10 10 3 3 3 3 3 3 4 4 4 4 4 4 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 13 13 13 13 14 14 14 14 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 7 9 30 11 31 32 5 20 21 5 20 21 6 22 23 6 22 23 8 28 29 8 28 29 6 24 25 6 24 25 6 24 25 5 26 27 5 26 27 5 26 27 4 26 27 4 26 27 4 26 27 1 9 30 1 9 30 1 9 30 13 14 13 14 13 14 17 36 17 36 18 37 18 37 12 33 34 12 33 34 12 33 34 15 16 35 15 16 35 15 16 35 38 39 40 38 39 40 38 39 40 41 42 43 41 42 43 41 42 43 19 44 19 44 19 45 19 45 18 46 18 46 17 46 17 46 177.8214 -59.9901 56.833 179.998 -61.418 58.1097 -42.2736 -160.948 75.5569 -164.8693 76.4563 -47.0388 42.1374 -75.5106 162.2478 164.735 47.087 -75.1545 -62.8836 60.3035 177.7952 178.7903 -58.0226 59.4691 25.2315 146.5048 -93.2816 146.0776 -92.6491 27.5645 -94.1196 27.1537 147.3673 -24.8765 93.6754 -146.1508 94.2413 -147.2068 -27.033 -145.3921 -26.8402 93.3335 -0.2165 -119.4738 120.9063 -121.3521 119.3905 -0.2293 119.0594 -0.1979 -119.8177 -59.7747 179.9862 59.9486 176.3897 56.1506 -63.887 59.1487 -61.0905 178.872 148.5328 -31.4506 -90.018 89.9986 31.4695 -148.5139 -179.9819 0.1457 0.0012 -179.8713 179.981 -2.1081 -0.002 177.9089 -179.1643 -56.5108 58.0143 63.5451 -173.8014 -59.2763 -54.002 68.6515 -176.8234 63.9653 -58.5179 -176.717 -58.4588 179.058 60.8589 -173.5965 63.9203 -54.2789 53.0452 172.0781 -68.3381 175.5933 -65.3738 54.21 -65.961 53.0718 172.6557 -170.2312 70.5911 -51.3746 65.7297 -53.448 -175.4137 -52.5394 -171.7171 66.3172 -0.0027 -179.9403 179.8721 -0.0655 0.0044 179.5458 -177.9959 1.5455 0.0051 -179.8914 179.9428 0.0462 -0.006 179.8905 -179.5476 0.349 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 271 276 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 46 46 46 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= 14196 NPrTT= 70605 LenC2= 12672 LenP2D= 39664. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 9.40D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 Using GEDIIS/GDIIS optimizer. local minimum Step number 26 out of a maximum of 271 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00021 0.00194 0.00242 0.00346 0.00389 0.00437 0.00516 0.00667 0.00775 0.01119 0.01429 0.01667 0.01948 0.02147 0.02156 0.02160 0.02161 0.02183 0.02229 0.02243 0.02272 0.02620 0.03379 0.03416 0.03530 0.04333 0.04660 0.04819 0.04827 0.04921 0.05133 0.05170 0.05204 0.05419 0.05465 0.05484 0.05530 0.05537 0.05566 0.05653 0.05708 0.05873 0.06055 0.06165 0.06314 0.07042 0.07218 0.08104 0.08281 0.08594 0.08715 0.09316 0.09539 0.09848 0.11193 0.11523 0.12341 0.13017 0.13587 0.15129 0.15564 0.15957 0.15971 0.15999 0.16000 0.16000 0.16005 0.16020 0.16035 0.16078 0.16181 0.17460 0.17656 0.18314 0.20045 0.20555 0.21248 0.21697 0.21966 0.22005 0.22205 0.22734 0.23421 0.24603 0.25747 0.28308 0.28918 0.29013 0.29296 0.29396 0.29764 0.29893 0.30269 0.32119 0.33243 0.33828 0.33917 0.33955 0.33970 0.33995 0.34011 0.34030 0.34063 0.34086 0.34130 0.34164 0.34202 0.34213 0.34245 0.34275 0.34297 0.34311 0.34325 0.34371 0.34491 0.34864 0.35014 0.35214 0.35274 0.35275 0.35276 0.35345 0.36217 0.37280 0.40353 0.42428 0.42869 0.43246 0.46298 0.46670 0.48092 0.50526 RFO step: Lambda=-5.27940631D-09. 1 2 0.00116656 0.00000072 0.00000052 0.00000007 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 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 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 2.77724 2.78339 2.80748 2.80274 2.77717 2.94747 2.08922 2.11992 2.91778 2.11987 2.08690 2.95651 2.08689 2.08462 2.08537 2.08642 2.92906 2.11662 2.08980 2.89200 2.10401 2.67700 2.67864 2.89865 2.10066 2.09841 2.93930 2.09372 2.09289 2.92730 2.92730 2.09888 2.67135 2.07494 2.66932 2.07122 2.09059 2.09020 2.09060 2.09010 2.09063 2.09047 2.67255 2.07143 2.67387 2.07155 2.07110 1.97925 1.84854 2.01117 2.02231 1.83042 1.93693 1.93890 1.96396 1.92226 1.87255 1.79042 1.96078 1.92746 1.92297 1.97737 1.88540 1.83147 1.92736 1.94946 1.94529 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0.00004 0.00001 -0.00003 0.00000 0.00000 0.00001 -0.00002 0.00002 0.00000 -0.00004 0.00004 0.00001 -0.00001 -0.00002 0.00002 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00033 -0.00034 -0.00034 -0.00062 -0.00068 -0.00068 0.00151 0.00148 0.00156 0.00084 0.00081 0.00089 -0.00021 -0.00021 -0.00027 0.00041 0.00041 0.00034 0.00015 0.00011 0.00012 -0.00060 -0.00064 -0.00063 -0.00220 -0.00244 -0.00244 -0.00220 -0.00244 -0.00245 -0.00227 -0.00252 -0.00252 -0.00113 -0.00123 -0.00107 -0.00106 -0.00116 -0.00100 -0.00106 -0.00116 -0.00101 0.00203 0.00221 0.00207 0.00221 0.00239 0.00225 0.00230 0.00248 0.00234 0.00038 0.00036 0.00042 0.00035 0.00033 0.00040 0.00040 0.00037 0.00044 0.00049 0.00043 0.00054 0.00048 0.00047 0.00041 -0.00005 -0.00007 0.00000 -0.00002 0.00006 0.00005 0.00000 -0.00001 -0.00059 -0.00053 -0.00057 -0.00054 -0.00048 -0.00052 -0.00055 -0.00048 -0.00052 -0.00006 -0.00004 -0.00006 -0.00014 -0.00011 -0.00014 -0.00015 -0.00012 -0.00015 0.00007 0.00009 0.00007 0.00008 0.00010 0.00009 0.00006 0.00009 0.00007 -0.00014 -0.00014 -0.00013 -0.00013 -0.00012 -0.00011 -0.00011 -0.00010 -0.00009 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 2.77720 2.78338 2.80748 2.80265 2.77708 2.94754 2.08924 2.11991 2.91770 2.11988 2.08690 2.95640 2.08691 2.08463 2.08537 2.08642 2.92908 2.11662 2.08980 2.89198 2.10401 2.67702 2.67863 2.89867 2.10066 2.09842 2.93927 2.09371 2.09289 2.92731 2.92729 2.09889 2.67133 2.07494 2.66931 2.07122 2.09058 2.09020 2.09060 2.09009 2.09063 2.09046 2.67256 2.07143 2.67386 2.07155 2.07109 1.97924 1.84882 2.01131 2.02255 1.83052 1.93687 1.93893 1.96396 1.92224 1.87251 1.79030 1.96090 1.92747 1.92299 1.97737 1.88539 1.83149 1.92727 1.94963 1.94512 1.93584 1.87566 1.81431 1.90949 1.95974 1.92208 1.96748 1.88980 1.96727 1.94902 1.90619 1.89803 1.86371 1.87550 1.84713 1.95247 1.91109 1.95120 1.89845 1.90221 2.10243 2.10366 2.07637 1.86127 1.90329 1.91826 1.94274 1.94646 1.89148 2.00981 1.88519 1.88236 1.90703 1.91045 1.86340 1.96319 1.96342 1.84891 1.93674 1.87276 1.87188 2.10639 2.08669 2.09009 2.10299 2.07147 2.10860 1.94107 1.93354 1.94605 1.88384 1.88119 1.87538 1.93298 1.94533 1.94100 1.87482 1.88427 1.88273 2.09480 2.09389 2.09448 2.09843 2.09219 2.09256 2.08737 2.09738 2.09842 2.84658 -1.30758 0.80310 -3.11421 -1.01458 1.05656 -0.59150 -2.71667 1.48483 -2.85217 1.30585 -0.77584 0.75586 -1.30863 2.86829 3.00997 0.94548 -1.16079 -1.40480 0.73799 2.80988 2.70596 -1.43444 0.63745 0.18987 2.28791 -1.90898 2.29723 -1.88792 0.19838 -1.89765 0.20039 2.28668 -0.60858 1.44409 -2.74041 1.48247 -2.74804 -0.64935 -2.68638 -0.63371 1.46498 0.25524 -1.78868 2.38194 -1.83091 2.40836 0.29578 2.36322 0.31930 -1.79327 -1.39753 2.75583 0.65444 2.71460 0.58476 -1.51663 0.69565 -1.43418 2.74762 2.57389 -0.60894 -1.64113 1.45922 0.45806 -2.72477 3.09517 -0.05111 -0.00582 3.13109 -3.09735 0.06069 0.00361 -3.12153 3.13785 -1.00887 0.99910 1.06379 -3.08293 -1.07496 -1.05100 1.08546 3.09343 1.11534 -1.08720 -3.12706 -1.00937 3.07127 1.03142 -3.04421 1.03643 -1.00342 0.92216 3.01732 -1.17808 3.13901 -1.04901 1.03877 -1.10437 0.99079 3.07857 -2.99944 1.19751 -0.90415 1.06701 -1.01922 -3.12088 -0.97332 -3.05955 1.12197 0.00296 3.13816 -3.13394 0.00126 0.00145 -3.13816 3.12624 -0.01336 0.00216 3.13765 -3.13303 0.00246 -0.00435 -3.13984 3.13525 -0.00024 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000003 0.005271 0.001167 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.310135e-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 R47 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 15 16 16 16 17 17 18 18 19 8 10 3 4 7 5 20 21 6 22 23 6 24 25 26 27 8 28 29 9 30 13 14 11 31 32 12 33 34 15 16 35 17 36 18 37 38 39 40 41 42 43 19 44 19 45 46 1.4697 1.4729 1.4857 1.4831 1.4696 1.5597 1.1056 1.1218 1.544 1.1218 1.1043 1.5645 1.1043 1.1031 1.1035 1.1041 1.55 1.1201 1.1059 1.5304 1.1134 1.4166 1.4175 1.5339 1.1116 1.1104 1.5554 1.1079 1.1075 1.5491 1.5491 1.1107 1.4136 1.098 1.4125 1.096 1.1063 1.1061 1.1063 1.106 1.1063 1.1062 1.4143 1.0962 1.415 1.0962 1.096 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 3 3 4 2 2 2 5 5 20 2 2 2 6 6 22 3 3 3 6 6 24 4 4 4 5 5 26 2 2 2 8 8 28 1 1 1 7 7 9 8 8 13 1 1 1 11 11 31 10 10 10 12 12 33 11 11 11 15 15 16 9 9 17 9 9 18 12 12 12 38 38 39 12 12 12 41 41 42 13 13 19 14 14 19 17 17 18 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 10 4 7 7 5 20 21 20 21 21 6 22 23 22 23 23 6 24 25 24 25 25 5 26 27 26 27 27 8 28 29 28 29 29 7 9 30 9 30 30 13 14 14 11 31 32 31 32 32 12 33 34 33 34 34 15 16 35 16 35 35 17 36 36 18 37 37 38 39 40 39 40 40 41 42 43 42 43 43 19 44 44 19 45 45 18 46 46 113.4025 105.9135 115.2313 115.8698 104.8755 110.9781 111.0908 112.5264 110.1374 107.2894 102.5838 112.3447 110.4356 110.1784 113.2951 108.0256 104.9355 110.4293 111.6959 111.4571 110.9082 107.47 103.9615 109.4106 112.2775 110.1258 112.7294 108.2714 112.7137 111.6684 109.2172 108.7535 106.7823 107.4591 105.8292 111.8677 109.4962 111.7984 108.7748 108.9895 120.4614 120.5294 118.968 106.6427 109.0516 109.9074 111.3132 111.5217 108.3734 115.1516 108.0119 107.8568 109.2637 109.4596 106.7655 112.4834 112.4938 105.9342 110.969 107.3011 107.251 120.6871 119.56 119.7524 120.4924 118.6887 120.8121 111.2146 110.7841 111.5015 107.9353 107.7841 107.4511 110.7528 111.4593 111.2104 107.4187 107.96 107.8735 120.023 119.9709 120.0051 120.231 119.8739 119.895 119.5975 120.1709 120.2307 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 10 8 8 8 4 4 4 7 7 7 3 3 3 7 7 7 3 3 3 4 4 4 2 2 2 20 20 20 21 21 21 2 2 2 22 22 22 23 23 23 3 3 3 24 24 24 25 25 25 2 2 2 28 28 28 29 29 29 1 1 7 7 30 30 8 8 14 14 8 8 13 13 1 1 1 31 31 31 32 32 32 10 10 10 33 33 33 34 34 34 11 11 11 16 16 16 35 35 35 11 11 11 15 15 15 35 35 35 9 9 36 36 9 9 37 37 13 13 44 44 14 14 45 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 8 8 8 10 10 10 3 3 3 3 3 3 4 4 4 4 4 4 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 13 13 13 13 14 14 14 14 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 7 9 30 11 31 32 5 20 21 5 20 21 6 22 23 6 22 23 8 28 29 8 28 29 6 24 25 6 24 25 6 24 25 5 26 27 5 26 27 5 26 27 4 26 27 4 26 27 4 26 27 1 9 30 1 9 30 1 9 30 13 14 13 14 13 14 17 36 17 36 18 37 18 37 12 33 34 12 33 34 12 33 34 15 16 35 15 16 35 15 16 35 38 39 40 38 39 40 38 39 40 41 42 43 41 42 43 41 42 43 19 44 19 44 19 45 19 45 18 46 18 46 17 46 17 163.1157 -74.8995 46.034 -178.3952 -58.0924 60.5752 -33.9771 -155.7382 84.985 -163.4655 74.7734 -44.5034 43.3197 -74.967 164.3566 172.4351 54.1485 -66.5279 -80.4973 42.2774 160.9876 155.0746 -82.1507 36.5595 11.0046 131.2272 -109.2364 131.7476 -108.0298 11.5066 -108.5971 11.6255 131.1619 -34.8044 82.8106 -156.9523 85.0002 -157.3848 -37.1477 -153.8571 -36.2422 83.9949 14.5081 -102.6102 136.3564 -105.0298 137.8518 16.8185 135.2705 18.1522 -102.8812 -80.0941 157.8767 37.4721 155.5147 33.4855 -86.919 39.8354 -82.1938 157.4017 147.445 -34.9144 -94.061 83.5796 26.2181 -156.1413 177.3433 -2.924 -0.3337 179.3989 -177.4682 3.4744 0.2072 -178.8501 179.8197 -57.7738 57.277 60.9821 -176.6113 -61.5605 -60.1867 62.2198 177.2706 63.9077 -62.29 -179.1637 -57.825 175.9773 59.1036 -174.412 59.3903 -57.4834 52.8316 172.8744 -67.5035 179.8475 -60.1097 59.5124 -63.2795 56.7634 176.3855 -171.8473 68.6203 -51.7969 61.1425 -58.3899 -178.8071 -55.7612 -175.2937 64.2892 0.1702 179.8037 -179.5619 0.0715 0.0826 -179.803 179.1197 -0.7659 0.1231 179.7738 -179.5102 0.1405 -0.2487 -179.8992 179.6369 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 234.18799999999987 AuxInfo=1/0/N:15,16,19,17,18,5,6,13,14,11,3,4,10,7,12,9,8,2,1/E:(1,2)(4,5)(6,7)(8,9)(11,12)/CRV:3.3,4.3,5.3,8.3,9.3,16.3/rA:46ONCCCCCCC3CCCC3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4s5;s2;s1s7;s8;s1;s10;s11;s9;s9;s12;s12;s13;s14;s17s18;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s10;s10;s11;s11;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.876154 0.000000 3.504884 1.462454 0.000000 4.223677 1.462631 2.321358 0.000000 4.684801 2.334355 1.521504 2.420289 0.000000 5.061234 2.335256 2.419919 1.521691 1.525683 0.000000 2.425173 1.455407 2.425313 2.425417 3.663622 3.664005 0.000000 1.420820 2.461288 2.943610 3.782322 4.368152 4.774489 1.533608 0.000000 2.377274 3.801316 4.327144 4.943051 5.792404 6.108236 2.518037 1.512908 0.000000 1.422302 4.176909 4.505752 5.582425 5.699893 6.296811 3.707375 2.350133 2.783272 0.000000 2.394776 5.037634 5.461936 6.348311 6.407446 6.925946 4.815174 3.682465 4.163041 1.523987 0.000000 3.786838 6.472908 6.733911 7.827627 7.691371 8.346476 6.199154 4.911028 5.148850 2.563614 1.537281 0.000000 3.604882 4.597844 4.822043 5.654167 6.334338 6.771362 3.326171 2.500217 1.384284 3.802912 5.270166 6.053857 0.000000 2.726168 4.597777 5.391276 5.641797 6.767062 6.900912 3.325902 2.500125 1.384278 2.982436 4.016577 4.938146 2.415891 0.000000 4.382798 7.239275 7.596765 8.593916 8.720634 9.311252 6.672741 5.305309 5.093844 3.112104 2.548194 1.529416 5.863250 4.628836 0.000000 4.304556 6.722053 6.647575 8.138773 7.575395 8.480184 6.566887 5.201836 5.557509 3.008726 2.510602 1.530355 6.223362 5.686505 2.502398 0.000000 4.720900 5.900984 6.202433 6.874042 7.707791 8.073342 4.548050 3.782091 2.397621 4.738513 6.098514 6.692895 1.394925 2.789806 6.187877 6.942451 0.000000 4.089316 5.900842 6.654553 6.863791 8.067113 8.182231 4.547759 3.781919 2.397483 4.109147 5.054553 5.703447 2.789640 1.394859 5.033565 6.465471 2.416015 0.000000 4.914277 6.454516 6.998933 7.404226 8.478592 8.702108 5.049108 4.281320 2.768412 4.864639 6.006537 6.537184 2.415918 2.416033 5.811140 7.052210 1.394829 1.394930 0.000000 3.144111 2.143408 1.094254 3.295071 2.156739 3.317241 2.860349 2.788001 4.199120 3.860822 4.791709 5.934241 4.700973 5.277920 6.862866 5.692241 6.093626 6.548945 6.893950 0.000000 4.106805 2.131552 1.097537 2.718054 2.156333 2.950512 2.622303 3.192140 4.335335 5.044393 6.187335 7.395332 4.524223 5.540051 8.121166 7.237031 5.860571 6.676025 6.811467 1.783115 0.000000 4.818550 2.129568 2.715388 1.097578 2.950818 2.155223 2.619867 4.079192 5.031815 6.154557 7.089859 8.539765 5.517091 5.817046 9.188890 8.810822 6.662288 6.912669 7.284130 3.774032 2.660486 0.000000 4.435659 2.132147 3.291763 1.094509 3.327156 2.176996 2.837241 4.207486 5.253409 5.845057 6.444485 7.970289 6.117310 5.700836 8.701230 8.468136 7.245032 6.896900 7.586986 4.156688 3.771163 1.779979 0.000000 5.589775 3.248629 2.176117 3.189033 1.094725 2.182424 4.435618 5.118384 6.470476 6.523287 7.311534 8.521254 6.821627 7.555369 9.541005 8.261215 8.180794 8.801907 9.077122 2.733041 2.344542 3.424009 4.160093 0.000000 4.730838 2.874453 2.169228 3.155395 1.096498 2.158516 4.250729 4.719663 6.215039 5.610262 6.091654 7.310510 6.873338 7.106591 8.478681 7.147595 8.262090 8.457051 8.966652 2.338070 3.018729 3.889678 3.869383 1.771235 0.000000 5.278740 2.878236 3.158349 2.168729 2.158930 1.096304 4.253911 5.274813 6.651890 6.492561 6.886455 8.312831 7.469062 7.298449 9.368537 8.527299 8.767822 8.622857 9.282083 3.862149 3.891594 3.016845 2.362216 2.902860 2.266522 0.000000 6.070070 3.247680 3.185538 2.176001 2.182406 1.094661 4.433440 5.644591 6.898259 7.314383 8.002149 9.417502 7.433737 7.736036 10.359401 9.512300 8.700802 8.960396 9.392393 4.145904 3.419164 2.342190 2.757266 2.336389 2.904849 1.771034 0.000000 3.371887 2.119099 2.707894 2.690448 3.947738 3.939218 1.098147 2.173712 2.742222 4.514831 5.758627 7.065222 3.105288 3.711379 7.429889 7.335621 4.261902 4.721731 4.948654 3.291339 2.441917 2.416771 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0.07406 0.26410 0.09205 1.17428 0.81417 0.73440 0.60478 0.90906 0.92633 0.82676 0.11240 0.17056 0.08742 1.17429 0.81416 0.73547 0.59801 0.80813 0.91531 0.93406 0.05711 0.13017 0.20889 1.17424 0.81420 0.72629 0.60102 0.87493 0.91958 0.89107 0.11869 0.21116 0.14495 1.17424 0.81421 0.72724 0.59312 0.90791 0.89674 0.88065 0.16894 0.16041 0.12992 1.17428 0.81404 0.73467 0.63234 0.84355 0.86798 0.94883 0.07689 0.14998 0.23924 1.17432 0.81384 0.73586 0.63141 0.89877 0.79509 0.90215 0.02557 0.02862 0.14715 1.17432 0.81380 0.75475 0.38120 0.85876 0.86292 0.90246 -0.00611 -0.00300 -0.17860 1.17428 0.81411 0.74237 0.61082 0.81570 0.91469 0.90557 0.08567 0.08864 0.15268 1.17426 0.81415 0.72520 0.62234 0.89272 0.88498 0.90153 0.12015 0.13208 0.18135 1.17431 0.81421 0.72586 0.53390 0.85938 0.89267 0.87196 0.02704 0.09818 0.03792 1.17432 0.81399 0.74974 0.54064 0.86783 0.87029 0.90867 0.20031 0.14016 0.20613 1.17431 0.81396 0.75043 0.52952 0.86029 0.87654 0.91076 0.11283 0.16062 0.20458 1.17423 0.81431 0.72666 0.68414 0.89413 0.90479 0.92321 0.17631 0.18572 0.23666 1.17423 0.81431 0.72654 0.68549 0.92208 0.91940 0.87961 0.23674 0.23438 0.13974 1.17438 0.81410 0.75543 0.50974 0.85556 0.86666 0.90299 0.07841 0.16271 0.11405 1.17438 0.81409 0.75452 0.51710 0.86553 0.85645 0.90386 0.16524 0.06642 0.12820 1.17438 0.81413 0.75475 0.52269 0.86861 0.86952 0.88900 0.17088 0.16820 0.02004 0.52245 0.25255 0.52199 0.29638 0.52234 0.30086 0.52118 0.24712 0.51979 0.27095 0.51925 0.24845 0.51949 0.24605 0.51979 0.26982 0.51931 0.27573 0.51759 0.23510 0.52531 0.26038 0.52575 0.26625 0.52499 0.24311 0.51736 0.26948 0.51739 0.26353 0.52290 0.26345 0.52120 0.23384 0.51717 0.19791 0.51577 0.26763 0.51542 0.27208 0.51620 0.27040 0.51576 0.27182 0.51676 0.26674 0.51600 0.26395 0.52126 0.24977 0.52136 0.24686 0.52074 0.24719 0.0749 0.7759 -1.2787 1.4976 -109.5448 -114.8095 -113.8351 -0.9173 3.9277 -0.5456 3.1850 -2.0797 -1.1053 -0.9173 3.9277 -0.5456 -26.4421 27.4130 12.3853 20.1262 19.5590 10.0780 -0.0115 20.3290 -6.7881 -1.8409 -5544.4310 -3111.3299 -633.1816 86.9041 25.4820 137.4519 -80.5346 7.3366 -34.4887 -1383.4109 -1030.9423 -621.2799 6.1578 -0.9184 37.9629 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 234.18799999999987 AuxInfo=1/0/N:15,16,19,17,18,5,6,13,14,11,3,4,10,7,12,9,8,2,1/E:(1,2)(4,5)(6,7)(8,9)(11,12)/CRV:3.3,4.3,5.3,8.3,9.3,16.3/rA:46ONCCCCCCC3CCCC3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4s5;s2;s1s7;s8;s1;s10;s11;s9;s9;s12;s12;s13;s14;s17s18;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s10;s10;s11;s11;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.085357 0.000000 4.136426 1.485653 0.000000 4.161988 1.483145 2.369639 0.000000 5.282135 2.414472 1.559732 2.448954 0.000000 5.166417 2.362532 2.477566 1.544022 1.564520 0.000000 2.409372 1.469614 2.495661 2.502313 3.767602 3.745062 0.000000 1.469652 2.514231 3.242453 3.828638 4.645304 4.851879 1.549993 0.000000 2.485434 3.826100 4.384220 5.047006 5.893340 6.186438 2.550734 1.530380 0.000000 1.472906 4.267049 5.070810 5.438788 6.185453 6.230173 3.747860 2.459448 3.119783 0.000000 2.411727 5.163869 6.149863 6.078019 7.051207 6.826417 4.786066 3.764512 4.453981 1.533898 0.000000 3.846461 6.548624 7.383714 7.519805 8.249599 8.131605 6.225378 5.056334 5.587731 2.607716 1.555412 0.000000 3.738451 4.545746 4.671423 5.832384 6.230800 6.822847 3.433185 2.558703 1.416608 4.128895 5.580317 6.531991 0.000000 2.906496 4.742687 5.554546 5.748234 6.999800 7.056416 3.339952 2.560312 1.417475 3.510095 4.512755 5.635104 2.441527 0.000000 4.480352 7.419954 8.207771 8.501904 9.257408 9.250163 6.841249 5.503944 5.618448 3.172827 2.581026 1.549059 6.412362 5.470998 0.000000 4.468616 6.715261 7.295915 7.754746 8.032136 8.097606 6.650903 5.468401 6.167011 3.157220 2.581183 1.549060 6.914587 6.527902 2.552766 0.000000 4.897448 5.862336 5.988004 7.064389 7.543087 8.127246 4.649496 3.861676 2.459491 5.187704 6.551166 7.389943 1.413619 2.824676 7.006049 7.880066 0.000000 4.292461 6.015441 6.699812 6.994322 8.189916 8.323878 4.579740 3.860408 2.456924 4.706088 5.664898 6.605935 2.820415 1.412541 6.151174 7.539278 2.445182 0.000000 5.123757 6.494859 6.888440 7.577275 8.432018 8.803017 5.123688 4.373848 2.844213 5.432246 6.591204 7.426452 2.449295 2.451526 6.891095 8.165733 1.414255 1.414953 0.000000 4.003654 2.146045 1.105570 3.319651 2.230764 3.328552 2.898574 3.092332 4.206329 4.647574 5.827963 6.904913 4.342176 5.506284 7.674700 6.658430 5.697374 6.627518 6.712647 0.000000 4.699427 2.159883 1.121816 2.853145 2.212691 3.150958 2.684633 3.554808 4.366943 5.704190 6.895319 8.157693 4.423995 5.530795 8.841837 8.149309 5.605305 6.515083 6.550633 1.793865 0.000000 4.830860 2.173289 2.777970 1.121787 2.909327 2.199395 2.779362 4.287913 5.260442 6.194536 6.920237 8.402758 5.933438 5.892106 9.278969 8.717718 7.040641 7.005601 7.520453 3.843260 2.819518 0.000000 4.019127 2.136129 3.337679 1.104341 3.414714 2.225358 2.833604 4.050410 5.272567 5.317412 5.701204 7.175286 6.264578 5.747456 8.211627 7.553320 7.463301 7.033451 7.801857 4.163442 3.884386 1.801297 0.000000 6.212989 3.241040 2.203357 3.095271 1.104337 2.220659 4.442265 5.422391 6.522223 7.158912 8.094075 9.304377 6.700436 7.644518 10.261161 9.082240 7.927952 8.741120 8.870338 2.894662 2.341055 3.190698 4.127801 0.000000 5.590514 3.098317 2.218515 3.306570 1.103134 2.212795 4.474455 5.079661 6.397460 6.272099 7.077316 8.126395 6.700405 7.566236 9.201195 7.710909 8.054435 8.787858 9.006910 2.399878 3.020124 3.937928 4.126219 1.779861 0.000000 5.105696 2.791372 3.087282 2.175843 2.203092 1.103528 4.188965 5.072201 6.522284 6.017118 6.415427 7.632320 7.265999 7.356642 8.870575 7.521081 8.620235 8.695893 9.262871 3.690407 3.973912 3.081351 2.433092 3.036960 2.360531 0.000000 6.175832 3.329454 3.355041 2.212582 2.236420 1.104088 4.606253 5.840838 7.105842 7.293541 7.842421 9.166745 7.713205 7.921039 10.302764 9.153856 8.966884 9.146124 9.620776 4.273965 3.798359 2.440869 2.759075 2.413727 2.872992 1.789068 0.000000 3.345761 2.151715 2.674354 2.981196 4.016371 4.192223 1.120066 2.184794 2.602405 4.604045 5.756931 7.157878 3.123232 3.416183 7.629587 7.581705 4.190146 4.412454 4.738032 3.150828 2.373766 2.851947 3.506492 4.439834 4.846257 4.852674 4.912167 0.000000 2.444337 2.110119 3.411137 2.605144 4.459287 4.058142 1.105876 2.148321 2.945044 3.912011 4.672703 6.197418 4.067939 3.264936 6.825785 6.836716 5.130237 4.517990 5.318565 3.920004 3.619209 2.818708 2.518417 5.145247 5.204053 4.422249 4.815808 1.794648 0.000000 2.119371 2.609641 2.865312 4.078105 4.270983 4.785455 2.180134 1.113393 2.165779 2.616422 4.037397 5.134763 2.666324 3.431712 5.631234 5.228518 4.066813 4.603495 4.860958 2.362495 3.278588 4.628246 4.486133 5.051824 4.522874 4.965201 5.826027 2.694759 3.042279 0.000000 2.115197 4.196156 4.723518 5.463257 5.761983 6.007987 3.971737 2.697963 3.547244 1.111622 2.197282 2.897418 4.289758 4.268325 3.595178 2.856849 5.457662 5.437719 5.951991 4.109441 5.441251 6.291534 5.497899 6.740327 5.683443 5.747264 7.105327 4.807440 4.382064 2.376922 0.000000 2.125167 4.960519 5.672654 6.202296 6.934264 7.088435 4.188018 2.730117 2.805487 1.110433 2.199004 2.894021 3.665482 3.027750 2.872801 3.561936 4.507429 4.001450 4.652231 5.196598 6.145596 6.837994 6.137190 7.838048 7.071203 6.979355 8.144705 4.851712 4.372189 2.929756 1.801927 0.000000 2.607334 5.483505 6.625870 6.271987 7.573331 7.206034 4.902649 4.003214 4.480467 2.152069 1.107949 2.187225 5.725762 4.199452 2.804469 3.528014 6.560115 5.275508 6.371773 6.440634 7.280673 7.012192 5.772171 8.585995 7.732911 6.862467 8.164717 5.825258 4.563628 4.537287 3.092239 2.525609 0.000000 2.600577 4.814625 5.844792 5.556707 6.532919 6.164958 4.723153 3.980543 4.970174 2.149711 1.107508 2.189438 6.134906 5.153591 3.528206 2.819959 7.233232 6.417933 7.359021 5.610216 6.704187 6.491704 5.103134 7.611582 6.506293 5.627354 7.146973 5.789514 4.576684 4.203075 2.516170 3.091304 1.778209 0.000000 4.556665 7.181781 8.119999 7.997285 8.872568 8.591854 6.917378 5.888155 6.472605 3.513598 2.145102 1.110681 7.509296 6.393623 2.157899 2.157234 8.356034 7.364942 8.295003 7.724366 8.939642 8.904652 7.521524 9.951960 8.742734 8.003994 9.577814 7.901320 6.755412 6.052954 3.869951 3.876122 2.458018 2.449857 0.000000 4.068746 4.355817 4.146520 5.708809 5.673694 6.486899 3.543214 2.758857 2.178788 4.398668 5.920457 6.822416 1.098009 3.437134 6.829009 6.967362 2.178182 3.918399 3.442503 3.664345 3.876136 5.847597 6.296135 6.083351 6.055147 6.948453 7.381539 3.212995 4.403976 2.436410 4.282045 4.087543 6.245057 6.367722 7.841082 0.000000 2.573092 4.702010 5.754443 5.545115 7.079020 6.905657 3.369858 2.745167 2.168448 3.288069 3.968401 5.193011 3.429110 1.096042 5.157266 6.251228 3.920557 2.186923 3.449436 5.801250 5.874215 5.766046 5.337860 7.805510 7.643378 7.103092 7.753277 3.698548 2.978124 3.756857 4.224394 3.001305 3.457360 4.548244 5.806998 4.334564 0.000000 4.533249 7.593154 8.512323 8.597125 9.613153 9.495129 6.859914 5.599727 5.554335 3.460051 2.794833 2.205383 6.448049 5.130654 1.106291 3.522516 6.918077 5.704584 6.586005 8.090388 9.079601 9.297068 8.225151 10.601412 9.672032 9.170406 10.512837 7.609831 6.694441 5.930853 4.154359 3.054533 2.563773 3.792461 2.530144 7.024282 4.701702 0.000000 5.555304 8.440013 9.178800 9.520776 10.183225 10.198224 7.917375 6.565777 6.669255 4.208419 3.538006 2.199773 7.381724 6.525704 1.106088 2.810754 7.916439 7.120161 7.798697 8.591840 9.840648 10.330228 9.223227 11.197464 10.052309 9.760549 11.254554 8.709378 7.919039 6.618784 4.488885 3.918352 3.785462 4.361938 2.480553 7.758130 6.233210 1.789117 0.000000 4.299246 7.163168 7.806965 8.372324 8.958361 9.121222 6.520502 5.067218 5.025380 2.934585 2.914132 2.209009 5.631198 5.010141 1.106297 2.817012 6.170919 5.605276 6.162429 7.191108 8.359882 9.098696 8.218065 9.910169 8.910256 8.837892 10.198023 7.204715 6.649123 5.087078 3.229288 2.355840 3.262133 3.925534 3.095675 6.005080 4.916143 1.787568 1.783608 0.000000 5.547290 7.811655 8.353737 8.840355 9.053686 9.134963 7.751163 6.539462 7.155775 4.200266 3.536812 2.199335 7.841968 7.461763 2.818604 1.106034 8.728867 8.385152 8.981827 7.676933 9.210268 9.814718 8.623198 10.099720 8.671488 8.515195 10.181830 8.669621 7.928975 6.276338 3.912269 4.468336 4.360190 3.791464 2.472813 7.892758 7.190525 3.834500 2.624289 3.183922 0.000000 4.299904 6.425000 6.828697 7.607021 7.663332 7.931909 6.329669 5.040603 5.657940 2.927993 2.922882 2.208490 6.220447 6.183972 2.807485 1.106313 7.179249 7.144331 7.601510 6.076019 7.617197 8.525686 7.557886 8.663114 7.329208 7.458148 9.018433 7.166731 6.675376 4.637245 2.364493 3.185525 3.925294 3.296096 3.094354 6.175141 6.091612 3.828713 3.157143 2.618728 1.783206 0.000000 4.498813 6.352237 6.924734 7.269698 7.470538 7.458145 6.514472 5.523022 6.460908 3.421405 2.787361 2.205283 7.268017 6.921243 3.522335 1.106227 8.362405 8.059370 8.721937 6.342128 7.871533 8.297511 7.046787 8.542066 7.075658 6.778804 8.480398 7.510482 6.699016 5.242162 2.996703 4.103257 3.794306 2.574449 2.536112 7.236170 6.585595 4.381043 3.833064 3.831408 1.789302 1.788545 0.000000 5.855170 6.576933 6.486414 7.793674 8.014713 8.754458 5.474425 4.736317 3.450249 6.068378 7.477508 8.228332 2.179003 3.920812 7.793857 8.594297 1.096154 3.439883 2.179943 6.128123 6.002478 7.722816 8.293970 8.297259 8.490514 9.295644 9.567975 4.913717 6.057666 4.759419 6.205988 5.375636 7.559584 8.158269 9.234547 2.506107 5.016645 7.775410 8.641648 6.880845 9.399300 7.804530 9.092957 0.000000 4.941452 6.819302 7.625099 7.681335 9.074348 9.077941 5.369707 4.735826 3.447934 5.327184 6.057771 6.945202 3.916623 2.177043 6.386125 8.035124 3.439094 1.096220 2.179441 7.612508 7.459190 7.666366 7.597816 9.641275 9.699027 9.421368 9.865778 5.248541 5.118811 5.562376 6.177034 4.611420 5.490481 6.841399 7.590724 5.014597 2.520026 5.766846 7.309694 5.961109 8.828231 7.749915 8.595363 4.346694 0.000000 6.188934 7.558005 7.915597 8.605528 9.457476 9.845732 6.179507 5.469768 3.940188 6.437180 7.539484 8.286698 3.443365 3.445130 7.610195 9.056075 2.181576 2.182845 1.095977 7.741387 7.511952 8.486672 8.828433 9.846123 10.046981 10.334352 10.635114 5.728754 6.338032 5.936658 6.966740 5.590733 7.267258 8.355225 9.136282 4.348362 4.357533 7.245427 8.450108 6.868205 9.814156 8.485835 9.674560 2.513235 2.513129 0.000000 0.3234515 0.2354852 0.1523043 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= 236 236 236 236 237 MxSgAt= 46 MxSgA2= 46. 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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= 14196 NPrTT= 70605 LenC2= 12486 LenP2D= 38731. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 1.03D-03 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 237 237 237 237 238 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -792.433689778976 -792.565032381733 -0.131342602757 -792.834192082047 -0.269159700314 -792.837588954973 -0.003396872927 -792.843729568404 -0.006140613430 -792.844030265178 -0.000300696774 -792.844051615466 -0.000021350288 -792.844056414772 -0.000004799306 -792.844013048785 0.000043365987 -792.844013637614 -0.000000588829 -792.844013584251 0.000000053363 -792.844013721719 -0.000000137468 -792.844013725693 -0.000000003974 -792.844013725947 -0.000000000254 -792.844013725954 -0.000000000006 -792.844013725977 -0.000000000023 -792.844013726 16 7.900560518178e+02 -4.799253609068e+03 1.738635557003e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=454274601. IVT= 200666 IEndB= 200666 NGot= 4160749568 MDV= 3713827908 LenX= 3713827908 LenY= 3713767931 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.94566249e-02 3.05246004e-01 -5.03088879e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.013311678 -0.012139994 0.027771802 0.008763159 0.003627137 0.001405043 -0.001824525 -0.014173243 -0.002958169 -0.003118532 -0.006335387 0.008135814 -0.006886723 -0.011439304 -0.011736222 -0.016518211 -0.003791570 0.009115002 0.009845214 -0.015559001 0.011495001 0.001356209 0.018829156 -0.000835681 -0.025535156 -0.011250134 -0.006063542 0.009586501 -0.026880254 -0.006140389 -0.003257082 -0.001714687 0.006338259 -0.005529378 0.007336431 -0.006708927 0.002288703 0.010231517 -0.010392747 0.010533587 0.008650503 0.019562159 0.005240666 -0.002064246 0.004334590 0.004621641 -0.009625788 -0.002660547 0.001556855 0.009482928 -0.009910633 0.005866065 0.000982235 0.008793011 0.010197273 0.009954029 -0.000228479 0.007581349 -0.000148551 -0.001207697 0.000055191 0.012847278 -0.008912738 -0.003101418 0.014763263 -0.003499853 0.003382722 0.002321818 0.006281605 -0.002929844 -0.000776196 -0.006101169 0.001469021 -0.004167435 -0.001682579 -0.001479453 -0.002086014 0.004114051 -0.006316048 0.002256163 0.001161197 -0.000530531 0.012031577 -0.009088850 0.003394583 0.001899864 0.005048747 -0.004557348 0.000118816 -0.011294538 0.000569579 -0.002640439 -0.012080921 0.005413438 0.010810622 0.000694374 0.001123459 0.004136471 0.006397073 -0.005037682 -0.004087167 -0.001601666 0.000743760 -0.005973164 0.004154118 -0.004869890 -0.002477009 -0.005275550 -0.004116476 -0.007452082 0.000777441 0.001498440 0.003615019 0.006649204 0.006564152 -0.002621816 -0.001631534 -0.001244098 0.005476040 -0.003902295 0.005328982 -0.004071835 -0.003645017 -0.001022312 0.005637709 -0.003002594 -0.006274664 -0.003504386 -0.001916503 0.001132198 0.004762015 -0.005082885 0.004283520 0.000412592 0.005367804 0.005064783 0.004796519 -0.000034571 0.027771802 0.007870958 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -792.867939481673 -792.867951649153 -0.000012167480 -792.867951639134 0.000000010019 -792.867951673894 -0.000000034760 -792.867951675602 -0.000000001708 -792.867951676013 -0.000000000412 -792.867951676040 -0.000000000027 -792.867951676052 -0.000000000011 -792.867951676 8 7.886196668100e+02 -4.706153995902e+03 1.693067073897e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=454274601. IVT= 200666 IEndB= 200666 NGot= 4160749568 MDV= 3713827908 LenX= 3713827908 LenY= 3713767931 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= 29890 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 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 -18.747868 -13.976182 -9.943708 -9.925680 -9.911510 -9.910331 -9.908379 -9.907757 -9.904767 -9.903481 -9.903174 -9.903048 -9.898335 -9.898112 -9.889636 -9.886981 -9.880729 -9.875982 -9.875501 -0.919266 -0.837604 -0.773323 -0.726857 -0.710940 -0.685696 -0.670514 -0.651527 -0.646044 -0.620688 -0.606605 -0.564911 -0.554952 -0.541678 -0.517399 -0.511599 -0.499022 -0.481611 -0.459974 -0.442274 -0.434026 -0.424578 -0.411857 -0.401011 -0.395629 -0.389985 -0.380282 -0.377872 -0.369935 -0.365572 -0.361272 -0.353035 -0.351118 -0.334539 -0.327577 -0.324036 -0.319794 -0.309274 -0.305963 -0.303737 -0.298651 -0.296063 -0.292612 -0.287323 -0.275884 -0.273023 -0.271533 -0.269925 -0.248598 -0.223195 -0.216984 -0.194749 -0.151771 -0.035922 -0.035602 0.064295 0.081100 0.083810 0.085057 0.092566 0.099419 0.103556 0.106574 0.111467 0.112671 0.118049 0.128653 0.131368 0.132702 0.136912 0.141445 0.146933 0.149016 0.153112 0.156702 0.158234 0.161978 0.163493 0.169813 0.176681 0.179610 0.181495 0.184650 0.195755 0.199612 0.202692 0.207044 0.211589 0.216767 0.221622 0.222518 0.224990 0.232067 0.237839 0.243873 0.254473 0.256620 0.264698 0.271042 0.277203 0.279213 0.282871 0.290963 0.292092 0.293946 0.300296 0.307921 0.311776 0.317277 0.323847 0.327750 0.334378 0.342335 0.352199 0.356892 0.357993 0.361979 0.364079 0.368392 0.373862 0.381467 0.389047 0.394150 0.399794 0.404011 0.412722 0.417388 0.428144 0.435416 0.443214 0.446522 0.453494 0.454515 0.464435 0.466109 0.479911 0.481492 0.490035 0.506003 0.511714 0.517488 0.527450 0.533235 0.552112 0.559282 0.576762 0.590865 0.617501 0.633548 0.636260 0.650938 0.668631 0.704469 0.727638 0.752528 0.781138 0.828421 0.863720 0.868131 0.879440 0.891385 0.905958 0.913746 0.929202 0.935532 0.942052 0.954016 0.957347 0.958607 0.987164 0.991099 1.010699 1.013034 1.027475 1.037959 1.056114 1.058512 1.060920 1.067546 1.080339 1.088560 1.105824 1.112432 1.127516 1.134246 1.140717 1.149790 1.163793 1.167421 1.173923 1.198097 1.213116 1.219147 1.232968 1.249186 1.252473 1.295422 1.330255 1.345116 1.355781 1.385736 1.393975 1.496786 1.536037 1.602404 1.808401 22.323665 22.492683 22.505932 22.536337 22.560364 22.576008 22.592102 22.606385 22.632046 22.634080 22.655501 22.666969 22.677320 22.680305 22.686833 22.697178 22.784636 31.556255 41.579545 29.117343 22.048666 15.957933 15.958806 15.956885 15.958637 15.958488 15.954543 15.955998 15.955880 15.956273 15.954955 15.954602 15.960569 15.958352 15.957961 15.957207 15.957306 15.957331 2.434437 1.695663 1.501155 1.363340 1.463922 1.568240 1.604882 1.571678 1.445686 1.595335 1.339622 1.539186 1.432361 1.453306 1.409887 1.429049 1.396346 1.332909 1.051787 1.196343 1.170680 1.002912 1.141297 1.173798 1.132715 1.257066 1.159389 1.112226 1.195955 1.225407 1.145767 1.165750 1.082367 1.180822 1.120907 1.186403 1.178328 1.316910 1.252416 1.325247 1.310310 1.272140 1.354903 1.345313 1.303281 1.247449 1.171591 1.340344 1.935992 1.131336 1.245174 2.191970 1.670800 1.424972 1.391267 1.662999 1.167238 1.230115 1.090273 1.414178 1.236858 1.279604 1.187833 1.065934 1.050083 1.313349 1.225887 1.164178 1.142073 1.133342 1.182534 1.184506 1.234023 1.134020 1.256512 1.218961 1.336514 1.294474 1.199115 1.248829 1.243917 1.295615 1.497624 1.161126 1.311161 1.377406 1.217136 1.476220 1.402370 1.353127 1.352477 1.203835 1.290167 1.554638 1.357874 1.192622 1.571146 1.312535 1.311891 1.416057 1.317955 1.438592 1.334123 1.396112 1.314645 1.381197 1.571597 1.254616 1.603848 1.442291 1.502159 1.667867 1.676229 1.743641 1.670683 1.770385 1.750682 1.703636 1.607510 1.632363 1.646092 1.429685 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2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.241063 -0.027317 -0.360170 -0.375606 -0.476126 -0.453395 -0.481808 -0.152786 0.439494 -0.304544 -0.448753 -0.035422 -0.472081 -0.393825 -0.720155 -0.732518 -0.234032 -0.245795 -0.252203 0.225001 0.181626 0.176798 0.231705 0.209262 0.232304 0.234464 0.210389 0.204955 0.247315 0.214314 0.208005 0.231907 0.213162 0.219086 0.213659 0.244953 0.284921 0.216603 0.212492 0.213392 0.212424 0.216501 0.220047 0.228967 0.231779 0.232072 0.00000 -9.91033 -9.90838 -9.90776 -9.90477 -9.90348 -9.90317 -9.90305 -9.89834 -9.89811 -9.88964 -9.88698 -9.88073 -9.87598 -9.87550 -0.91927 -0.83760 -0.77332 -0.72686 -0.71094 -0.68570 -0.67051 -0.65153 -0.64604 -0.62069 -0.60661 -0.56491 -0.55495 -0.54168 -0.51740 -0.51160 -0.49902 -0.48161 -0.45997 -0.44227 -0.43403 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|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|46 H 1S|2S 1.13240 0.85934 0.94228 0.93762 1.14352 1.11095 1.15326 0.31133 0.30390 0.38587 1.15940 0.83087 0.83392 0.74111 0.95444 1.16941 0.88870 0.11952 0.33484 0.04206 1.17437 0.81422 0.73323 0.61948 0.87320 0.91319 0.83249 0.12009 0.18597 0.10471 1.17437 0.81422 0.73459 0.61714 0.82158 0.91531 0.88336 0.08914 0.15800 0.14370 1.17432 0.81425 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AuxInfo=1/0/N:15,16,19,17,18,5,6,13,14,11,3,4,10,7,12,9,8,2,1/E:(1,2)(4,5)(6,7)(8,9)(11,12)/CRV:3.3,4.3,5.3,8.3,9.3,16.3/rA:46ONCCCCCCC3CCCC3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4s5;s2;s1s7;s8;s1;s10;s11;s9;s9;s12;s12;s13;s14;s17s18;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s10;s10;s11;s11;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2125 CBGUSER 000071911 EM64L-G09RevD.01 8-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C17H27NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 234.18799999999987 0 1 AuxInfo=1/0/N:15,16,19,17,18,5,6,13,14,11,3,4,10,7,12,9,8,2,1/E:(1,2)(4,5)(6,7)(8,9)(11,12)/CRV:3.3,4.3,5.3,8.3,9.3,16.3/rA:46ONCCCCCCC3CCCC3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4s5;s2;s1s7;s8;s1;s10;s11;s9;s9;s12;s12;s13;s14;s17s18;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s10;s10;s11;s11;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25773.inp" -scrdir="/scratch/" chk=000071911-Freq.chk nprocshared=8 mem=31GB #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 000071911 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000306 0.000083 0.084193 0.025501 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.942668e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1431.5993104093 244 564 244 72 72 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 46 46 46 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 234.18799999999987 AuxInfo=1/0/N:15,16,19,17,18,5,6,13,14,11,3,4,10,7,12,9,8,2,1/E:(1,2)(4,5)(6,7)(8,9)(11,12)/CRV:3.3,4.3,5.3,8.3,9.3,16.3/rA:46ONCCCCCCC3CCCC3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4s5;s2;s1s7;s8;s1;s10;s11;s9;s9;s12;s12;s13;s14;s17s18;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s10;s10;s11;s11;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.085357 0.000000 4.136426 1.485653 0.000000 4.161988 1.483146 2.369639 0.000000 5.282135 2.414472 1.559732 2.448955 0.000000 5.166417 2.362532 2.477566 1.544022 1.564521 0.000000 2.409372 1.469614 2.495661 2.502312 3.767602 3.745061 0.000000 1.469653 2.514230 3.242453 3.828638 4.645304 4.851878 1.549993 0.000000 2.485434 3.826099 4.384220 5.047005 5.893340 6.186437 2.550734 1.530380 0.000000 1.472906 4.267048 5.070810 5.438788 6.185453 6.230174 3.747860 2.459449 3.119783 0.000000 2.411726 5.163869 6.149863 6.078019 7.051207 6.826417 4.786066 3.764513 4.453981 1.533898 0.000000 3.846461 6.548623 7.383713 7.519805 8.249599 8.131605 6.225379 5.056334 5.587731 2.607716 1.555412 0.000000 3.738450 4.545746 4.671423 5.832383 6.230799 6.822847 3.433185 2.558702 1.416608 4.128894 5.580316 6.531990 0.000000 2.906496 4.742687 5.554546 5.748233 6.999800 7.056416 3.339952 2.560312 1.417475 3.510095 4.512755 5.635105 2.441526 0.000000 4.480352 7.419953 8.207771 8.501904 9.257408 9.250162 6.841250 5.503945 5.618448 3.172827 2.581025 1.549058 6.412362 5.470998 0.000000 4.468616 6.715261 7.295915 7.754746 8.032136 8.097606 6.650903 5.468402 6.167011 3.157220 2.581183 1.549060 6.914587 6.527902 2.552765 0.000000 4.897449 5.862336 5.988004 7.064389 7.543087 8.127246 4.649497 3.861676 2.459491 5.187704 6.551166 7.389943 1.413620 2.824676 7.006049 7.880067 0.000000 4.292460 6.015440 6.699811 6.994322 8.189915 8.323878 4.579740 3.860408 2.456923 4.706087 5.664897 6.605935 2.820415 1.412540 6.151173 7.539277 2.445181 0.000000 5.123757 6.494859 6.888440 7.577275 8.432018 8.803017 5.123689 4.373848 2.844213 5.432246 6.591204 7.426452 2.449295 2.451526 6.891095 8.165733 1.414255 1.414952 0.000000 4.003655 2.146045 1.105570 3.319652 2.230764 3.328552 2.898574 3.092332 4.206328 4.647574 5.827963 6.904913 4.342176 5.506284 7.674700 6.658430 5.697374 6.627517 6.712647 0.000000 4.699427 2.159883 1.121816 2.853145 2.212691 3.150958 2.684633 3.554807 4.366943 5.704190 6.895318 8.157693 4.423994 5.530794 8.841837 8.149309 5.605305 6.515083 6.550633 1.793865 0.000000 4.830860 2.173290 2.777971 1.121787 2.909327 2.199395 2.779362 4.287913 5.260442 6.194537 6.920238 8.402759 5.933438 5.892106 9.278970 8.717718 7.040642 7.005601 7.520454 3.843261 2.819519 0.000000 4.019127 2.136129 3.337679 1.104340 3.414713 2.225357 2.833604 4.050410 5.272567 5.317412 5.701204 7.175285 6.264578 5.747456 8.211627 7.553319 7.463301 7.033451 7.801857 4.163442 3.884386 1.801298 0.000000 6.212990 3.241041 2.203358 3.095272 1.104337 2.220660 4.442265 5.422391 6.522224 7.158913 8.094075 9.304378 6.700437 7.644518 10.261161 9.082240 7.927953 8.741120 8.870339 2.894663 2.341056 3.190698 4.127801 0.000000 5.590514 3.098318 2.218515 3.306571 1.103135 2.212796 4.474454 5.079661 6.397460 6.272099 7.077316 8.126395 6.700404 7.566236 9.201195 7.710908 8.054436 8.787858 9.006911 2.399878 3.020124 3.937929 4.126219 1.779862 0.000000 5.105697 2.791372 3.087282 2.175843 2.203091 1.103528 4.188964 5.072201 6.522284 6.017119 6.415428 7.632320 7.265999 7.356642 8.870575 7.521082 8.620236 8.695893 9.262872 3.690408 3.973912 3.081351 2.433091 3.036960 2.360531 0.000000 6.175833 3.329455 3.355041 2.212583 2.236420 1.104088 4.606253 5.840838 7.105841 7.293541 7.842422 9.166745 7.713205 7.921039 10.302764 9.153855 8.966884 9.146124 9.620777 4.273966 3.798359 2.440869 2.759075 2.413727 2.872992 1.789067 0.000000 3.345762 2.151715 2.674354 2.981196 4.016371 4.192223 1.120066 2.184793 2.602405 4.604046 5.756931 7.157879 3.123232 3.416183 7.629587 7.581706 4.190147 4.412454 4.738033 3.150827 2.373765 2.851947 3.506492 4.439835 4.846258 4.852675 4.912167 0.000000 2.444337 2.110119 3.411137 2.605144 4.459287 4.058142 1.105876 2.148320 2.945044 3.912011 4.672703 6.197418 4.067938 3.264936 6.825785 6.836715 5.130237 4.517990 5.318565 3.920004 3.619209 2.818708 2.518417 5.145248 5.204053 4.422249 4.815808 1.794648 0.000000 2.119372 2.609641 2.865312 4.078105 4.270983 4.785455 2.180135 1.113394 2.165779 2.616423 4.037397 5.134764 2.666323 3.431713 5.631234 5.228519 4.066814 4.603494 4.860959 2.362494 3.278587 4.628247 4.486133 5.051825 4.522874 4.965201 5.826027 2.694759 3.042279 0.000000 2.115197 4.196155 4.723518 5.463256 5.761983 6.007987 3.971737 2.697963 3.547244 1.111622 2.197282 2.897418 4.289758 4.268326 3.595178 2.856849 5.457662 5.437719 5.951991 4.109441 5.441250 6.291534 5.497899 6.740327 5.683442 5.747264 7.105327 4.807440 4.382064 2.376923 0.000000 2.125167 4.960519 5.672654 6.202296 6.934264 7.088435 4.188018 2.730118 2.805486 1.110433 2.199004 2.894021 3.665482 3.027751 2.872801 3.561936 4.507429 4.001449 4.652230 5.196598 6.145596 6.837995 6.137190 7.838049 7.071203 6.979356 8.144706 4.851712 4.372189 2.929757 1.801927 0.000000 2.607334 5.483505 6.625871 6.271987 7.573332 7.206034 4.902650 4.003215 4.480467 2.152069 1.107949 2.187226 5.725762 4.199453 2.804469 3.528014 6.560115 5.275507 6.371773 6.440634 7.280673 7.012193 5.772171 8.585996 7.732911 6.862468 8.164718 5.825259 4.563628 4.537288 3.092240 2.525610 0.000000 2.600576 4.814624 5.844792 5.556707 6.532919 6.164957 4.723153 3.980543 4.970173 2.149711 1.107508 2.189439 6.134905 5.153591 3.528205 2.819959 7.233232 6.417932 7.359021 5.610217 6.704186 6.491704 5.103134 7.611582 6.506292 5.627355 7.146973 5.789514 4.576684 4.203075 2.516170 3.091304 1.778209 0.000000 4.556665 7.181782 8.120000 7.997285 8.872569 8.591854 6.917379 5.888156 6.472606 3.513598 2.145103 1.110681 7.509296 6.393624 2.157898 2.157234 8.356034 7.364942 8.295004 7.724367 8.939643 8.904653 7.521525 9.951961 8.742734 8.003995 9.577814 7.901321 6.755413 6.052955 3.869952 3.876123 2.458018 2.449858 0.000000 4.068746 4.355817 4.146520 5.708809 5.673694 6.486899 3.543214 2.758857 2.178787 4.398668 5.920457 6.822416 1.098009 3.437134 6.829009 6.967362 2.178182 3.918398 3.442503 3.664344 3.876136 5.847597 6.296135 6.083352 6.055147 6.948453 7.381540 3.212995 4.403976 2.436410 4.282045 4.087543 6.245058 6.367722 7.841082 0.000000 2.573091 4.702009 5.754443 5.545114 7.079019 6.905656 3.369859 2.745166 2.168448 3.288069 3.968400 5.193011 3.429109 1.096042 5.157265 6.251227 3.920556 2.186923 3.449436 5.801250 5.874214 5.766046 5.337860 7.805510 7.643378 7.103092 7.753277 3.698548 2.978124 3.756858 4.224393 3.001305 3.457360 4.548244 5.806999 4.334564 0.000000 4.533249 7.593154 8.512322 8.597125 9.613153 9.495128 6.859914 5.599727 5.554335 3.460050 2.794833 2.205382 6.448048 5.130655 1.106291 3.522516 6.918077 5.704584 6.586005 8.090388 9.079601 9.297069 8.225151 10.601413 9.672032 9.170406 10.512837 7.609832 6.694441 5.930854 4.154359 3.054533 2.563772 3.792461 2.530144 7.024282 4.701702 0.000000 5.555303 8.440013 9.178799 9.520776 10.183225 10.198224 7.917375 6.565777 6.669256 4.208419 3.538006 2.199772 7.381724 6.525705 1.106089 2.810754 7.916440 7.120161 7.798698 8.591840 9.840648 10.330228 9.223227 11.197464 10.052308 9.760549 11.254554 8.709379 7.919039 6.618784 4.488885 3.918353 3.785462 4.361938 2.480552 7.758130 6.233210 1.789118 0.000000 4.299246 7.163168 7.806965 8.372324 8.958361 9.121222 6.520503 5.067219 5.025380 2.934585 2.914132 2.209008 5.631198 5.010141 1.106297 2.817012 6.170919 5.605276 6.162429 7.191108 8.359883 9.098697 8.218065 9.910169 8.910256 8.837893 10.198024 7.204716 6.649124 5.087078 3.229288 2.355840 3.262134 3.925534 3.095675 6.005081 4.916143 1.787567 1.783608 0.000000 5.547290 7.811655 8.353737 8.840355 9.053686 9.134963 7.751163 6.539463 7.155774 4.200266 3.536812 2.199335 7.841968 7.461763 2.818604 1.106034 8.728867 8.385152 8.981827 7.676934 9.210268 9.814718 8.623197 10.099721 8.671488 8.515196 10.181830 8.669621 7.928975 6.276338 3.912269 4.468336 4.360190 3.791465 2.472813 7.892758 7.190524 3.834500 2.624288 3.183922 0.000000 4.299904 6.425000 6.828698 7.607022 7.663333 7.931909 6.329670 5.040604 5.657940 2.927993 2.922883 2.208490 6.220447 6.183973 2.807485 1.106313 7.179250 7.144331 7.601511 6.076020 7.617197 8.525687 7.557887 8.663115 7.329208 7.458149 9.018434 7.166732 6.675376 4.637246 2.364494 3.185525 3.925294 3.296097 3.094355 6.175142 6.091612 3.828713 3.157143 2.618728 1.783206 0.000000 4.498813 6.352237 6.924733 7.269698 7.470538 7.458145 6.514471 5.523022 6.460908 3.421405 2.787361 2.205283 7.268016 6.921244 3.522334 1.106226 8.362405 8.059369 8.721937 6.342128 7.871533 8.297512 7.046786 8.542066 7.075657 6.778804 8.480398 7.510482 6.699016 5.242162 2.996703 4.103257 3.794307 2.574450 2.536112 7.236170 6.585595 4.381043 3.833063 3.831408 1.789302 1.788545 0.000000 5.855170 6.576933 6.486414 7.793674 8.014713 8.754458 5.474425 4.736317 3.450249 6.068378 7.477508 8.228332 2.179004 3.920812 7.793857 8.594297 1.096154 3.439883 2.179943 6.128123 6.002478 7.722816 8.293970 8.297260 8.490514 9.295645 9.567976 4.913717 6.057666 4.759419 6.205989 5.375636 7.559584 8.158269 9.234548 2.506107 5.016645 7.775410 8.641649 6.880846 9.399301 7.804531 9.092957 0.000000 4.941451 6.819301 7.625099 7.681335 9.074348 9.077941 5.369707 4.735826 3.447934 5.327183 6.057770 6.945201 3.916623 2.177042 6.386125 8.035124 3.439093 1.096220 2.179440 7.612508 7.459189 7.666367 7.597817 9.641275 9.699027 9.421368 9.865778 5.248542 5.118811 5.562376 6.177034 4.611419 5.490480 6.841399 7.590724 5.014597 2.520027 5.766846 7.309694 5.961108 8.828230 7.749915 8.595362 4.346694 0.000000 6.188934 7.558004 7.915596 8.605527 9.457475 9.845731 6.179508 5.469768 3.940188 6.437179 7.539484 8.286698 3.443365 3.445130 7.610195 9.056075 2.181575 2.182845 1.095976 7.741386 7.511952 8.486672 8.828433 9.846123 10.046980 10.334352 10.635114 5.728754 6.338032 5.936658 6.966740 5.590733 7.267258 8.355225 9.136282 4.348362 4.357533 7.245428 8.450108 6.868206 9.814155 8.485836 9.674559 2.513234 2.513129 0.000000 C17H27NO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 234.18799999999987 AuxInfo=1/0/N:15,16,19,17,18,5,6,13,14,11,3,4,10,7,12,9,8,2,1/E:(1,2)(4,5)(6,7)(8,9)(11,12)/CRV:3.3,4.3,5.3,8.3,9.3,16.3/rA:46ONCCCCCCC3CCCC3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4s5;s2;s1s7;s8;s1;s10;s11;s9;s9;s12;s12;s13;s14;s17s18;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s10;s10;s11;s11;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3234515 0.2354852 0.1523043 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= 14196 NPrTT= 70605 LenC2= 12486 LenP2D= 38731. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 1.03D-03 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 237 237 237 237 237 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -792.493828814200 -792.612435574544 -0.118606760345 -792.857081635742 -0.244646061197 -792.859848732267 -0.002767096526 -792.867256107385 -0.007407375118 -792.867647185493 -0.000391078108 -792.867669431002 -0.000022245510 -792.867674706412 -0.000005275410 -792.867833902059 -0.000159195647 -792.867834333121 -0.000000431061 -792.867834355925 -0.000000022805 -792.867834497882 -0.000000141957 -792.867834505471 -0.000000007589 -792.867834506157 -0.000000000686 -792.867834506136 0.000000000020 -792.867834506188 -0.000000000052 -792.867834506 16 7.886200704725e+02 -4.706154119375e+03 1.693066903987e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=454275013. IVT= 201078 IEndB= 201078 NGot= 4160749568 MDV= 3713827496 LenX= 3713827496 LenY= 3713767519 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= 29890 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= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 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= 4160748860 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=454087272. 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 1.24D-14 1.00D-09 XBig12= 2.33D+02 6.72D+00. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 1.24D-14 1.00D-09 XBig12= 4.01D+01 1.35D+00. 138 vectors produced by pass 2 Test12= 1.24D-14 1.00D-09 XBig12= 1.35D-01 4.05D-02. 138 vectors produced by pass 3 Test12= 1.24D-14 1.00D-09 XBig12= 2.52D-05 5.75D-04. 61 vectors produced by pass 4 Test12= 1.24D-14 1.00D-09 XBig12= 4.58D-09 7.88D-06. 3 vectors produced by pass 5 Test12= 1.24D-14 1.00D-09 XBig12= 3.60D-13 8.14D-08. 1 vectors produced by pass 6 Test12= 1.24D-14 1.00D-09 XBig12= 3.81D-16 2.09D-09. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 617 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 189.17 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 191.946 -22.157 207.529 12.220 6.141 168.020 274.127 -38.635 330.956 35.477 20.517 318.215 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2851.300S Thu Jun 8 06:29:13 2017 -18.74787 -13.97619 -9.94371 -9.92568 -9.91150 -9.91033 -9.90838 -9.90776 -9.90478 -9.90349 -9.90319 -9.90305 -9.89835 -9.89809 -9.88962 -9.88698 -9.88072 -9.87598 -9.87550 -0.91927 -0.83760 -0.77332 -0.72685 -0.71093 -0.68570 -0.67052 -0.65153 -0.64604 -0.62069 -0.60661 -0.56491 -0.55495 -0.54169 -0.51740 -0.51160 -0.49902 -0.48161 -0.45997 -0.44227 -0.43402 -0.42457 -0.41186 -0.40101 -0.39562 -0.38999 -0.38028 -0.37788 -0.36994 -0.36558 -0.36127 -0.35303 -0.35112 -0.33454 -0.32758 -0.32404 -0.31980 -0.30928 -0.30597 -0.30374 -0.29866 -0.29606 -0.29262 -0.28732 -0.27588 -0.27302 -0.27153 -0.26993 -0.24860 -0.22321 -0.21699 -0.19475 -0.15177 -0.03593 -0.03560 0.06429 0.08111 0.08382 0.08506 0.09257 0.09942 0.10356 0.10657 0.11147 0.11267 0.11805 0.12866 0.13137 0.13270 0.13691 0.14144 0.14694 0.14901 0.15313 0.15670 0.15824 0.16198 0.16349 0.16982 0.17668 0.17962 0.18150 0.18465 0.19578 0.19962 0.20269 0.20704 0.21158 0.21677 0.22162 0.22252 0.22499 0.23206 0.23785 0.24389 0.25448 0.25663 0.26470 0.27106 0.27721 0.27920 0.28286 0.29097 0.29202 0.29396 0.30029 0.30793 0.31176 0.31727 0.32385 0.32775 0.33437 0.34233 0.35217 0.35688 0.35800 0.36197 0.36408 0.36841 0.37387 0.38145 0.38905 0.39416 0.39981 0.40400 0.41271 0.41739 0.42815 0.43543 0.44323 0.44654 0.45354 0.45452 0.46442 0.46612 0.47992 0.48149 0.49007 0.50604 0.51171 0.51751 0.52750 0.53327 0.55210 0.55929 0.57675 0.59087 0.61747 0.63355 0.63625 0.65092 0.66856 0.70447 0.72766 0.75254 0.78115 0.82844 0.86375 0.86813 0.87944 0.89139 0.90595 0.91375 0.92921 0.93553 0.94205 0.95402 0.95735 0.95862 0.98715 0.99109 1.01066 1.01302 1.02747 1.03795 1.05611 1.05852 1.06092 1.06753 1.08032 1.08856 1.10583 1.11243 1.12752 1.13424 1.14072 1.14979 1.16380 1.16742 1.17393 1.19810 1.21311 1.21914 1.23297 1.24919 1.25248 1.29542 1.33030 1.34515 1.35581 1.38575 1.39399 1.49678 1.53603 1.60243 1.80840 22.32366 22.49269 22.50594 22.53634 22.56035 22.57601 22.59210 22.60639 22.63205 22.63408 22.65551 22.66697 22.67733 22.68030 22.68684 22.69717 22.78463 31.55625 41.57954 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.280493 -0.074467 -0.370690 -0.351383 -0.448019 -0.445159 -0.425732 -0.129055 0.432350 -0.280409 -0.422956 -0.028666 -0.438167 -0.373945 -0.710716 -0.712934 -0.219465 -0.232165 -0.244171 0.210685 0.180534 0.171575 0.231491 0.214154 0.223711 0.229747 0.203105 0.198287 0.234438 0.192094 0.200755 0.208690 0.207533 0.214309 0.201400 0.231045 0.260083 0.214554 0.209544 0.209657 0.210155 0.207538 0.216429 0.223591 0.224158 0.226979 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O N C C C C C C C C C C C C C C C C C -0.280493 -0.074467 0.020530 0.051683 -0.010154 -0.012307 0.006993 0.063039 0.432350 0.129035 -0.001114 0.172734 -0.207122 -0.113861 -0.076961 -0.078812 0.004126 -0.008007 -0.017192 0.00000 1.28937148e-01 1.68556829e-01 3.57692393e-01 1.91946306e+02 -2.21572713e+01 2.07529027e+02 1.22195015e+01 6.14114679e+00 1.68020229e+02 -20.4122 -9.3880 -4.9716 -0.0006 -0.0001 0.0005 5.1634 17.3280 27.1774 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -18.4825 16.3428 27.0868 31.6372 35.4549 43.5107 56.0700 84.8829 102.5151 109.9911 138.1727 167.6704 211.3594 217.6683 236.1434 242.3702 248.2873 272.4734 315.8328 344.8601 357.9051 367.9951 405.5242 442.8659 481.7086 519.8100 563.8439 591.4714 615.6268 620.3936 652.4350 708.7197 761.1944 773.2674 784.6382 790.1654 819.8277 842.9332 853.0955 859.3717 870.6054 899.8669 910.7199 924.4191 952.0120 954.9241 961.0347 968.0898 981.0298 983.2205 989.4848 992.6436 997.6762 1017.2710 1024.4758 1044.7346 1055.2965 1064.3652 1080.3156 1096.3968 1131.4529 1142.2068 1148.0008 1151.0679 1170.4169 1181.2048 1184.5316 1192.6037 1194.4900 1199.5302 1210.8044 1217.5168 1240.4620 1255.6170 1261.9841 1280.3213 1285.5292 1288.8498 1296.1483 1305.5344 1320.3529 1331.7424 1332.1824 1342.6259 1347.0603 1372.4487 1374.4674 1382.9263 1391.4236 1392.7509 1438.5345 1445.4260 1463.3090 1465.1017 1465.4084 1475.4648 1479.0063 1479.0693 1480.8305 1484.3077 1487.0179 1491.3284 1498.4622 1593.1737 1612.1853 2825.0296 2836.6652 2857.0316 2931.2283 2937.3319 2961.1324 2967.4049 2971.9041 2985.3456 2987.8685 3009.0130 3013.7870 3022.8675 3038.3743 3043.4886 3045.7743 3060.2768 3066.2357 3066.9738 3068.7607 3069.7412 3091.1216 3108.8947 3122.2576 3134.2237 3145.9385 3160.7581 2.5469 4.0360 3.7211 2.6140 3.5331 2.0324 3.1634 2.9646 1.9151 3.3516 3.1641 3.6780 1.5904 1.7682 1.1202 3.0919 3.3986 4.1983 3.0740 2.0299 2.0724 2.3275 2.8455 3.9049 3.0707 3.4375 2.7201 3.3259 6.0805 2.8956 4.6834 1.7138 1.6698 1.7595 2.4127 1.2841 2.4142 2.4440 2.8077 1.2582 2.1520 2.5860 1.1878 1.4443 1.3089 2.1039 1.7267 1.9910 1.3798 2.4107 6.0104 1.7084 1.3246 2.1392 2.2136 3.8070 3.1639 2.3644 1.6474 1.5281 2.3719 2.2343 2.0110 1.7584 1.0591 1.1356 1.3092 1.8870 1.4845 1.9430 1.2723 1.8147 1.2673 1.3392 1.3311 1.1332 1.4459 1.3114 1.3507 1.2820 1.3699 1.3397 1.4396 1.3872 1.3967 1.4005 1.2107 3.6762 1.3225 1.5638 2.0639 1.1180 1.0859 1.0772 1.0464 1.0552 1.0942 2.2107 1.0895 1.0590 1.0568 1.0766 1.1014 6.1123 6.0947 1.0715 1.0724 1.0695 1.0702 1.0677 1.0802 1.0366 1.0358 1.0999 1.0659 1.0683 1.0750 1.0676 1.0886 1.0869 1.1033 1.0998 1.1000 1.1041 1.0985 1.0991 1.1055 1.0872 1.0859 1.0912 1.0954 1.1013 0.0005 0.0006 0.0016 0.0015 0.0026 0.0023 0.0059 0.0126 0.0119 0.0239 0.0356 0.0609 0.0419 0.0494 0.0368 0.1070 0.1234 0.1836 0.1807 0.1422 0.1564 0.1857 0.2757 0.4512 0.4198 0.5472 0.5095 0.6855 1.3578 0.6566 1.1746 0.5072 0.5701 0.6199 0.8752 0.4724 0.9560 1.0231 1.2039 0.5475 0.9610 1.2338 0.5804 0.7272 0.6989 1.1303 0.9396 1.0994 0.7824 1.3731 3.4671 0.9918 0.7768 1.3043 1.3689 2.4482 2.0760 1.5782 1.1328 1.0823 1.7890 1.7175 1.5615 1.3726 0.8548 0.9335 1.0823 1.5813 1.2479 1.6472 1.0990 1.5849 1.1489 1.2439 1.2490 1.0945 1.4079 1.2835 1.3370 1.2874 1.4071 1.3999 1.5053 1.4733 1.4933 1.5543 1.3476 4.1424 1.5085 1.7872 2.5164 1.3762 1.3700 1.3624 1.3239 1.3534 1.4103 2.8494 1.4076 1.3746 1.3768 1.4107 1.4571 9.1407 9.3333 5.0384 5.0844 5.1434 5.4175 5.4274 5.5805 5.3777 5.3903 5.7756 5.6065 5.6987 5.7529 5.7476 5.9209 5.9320 6.0304 6.0686 6.0935 6.1188 6.0952 6.1020 6.2238 6.1912 6.2369 6.3156 6.3876 6.4826 0.0209 0.2548 0.1208 0.3855 0.1615 0.1116 0.5732 0.2784 1.2912 0.0849 1.2495 0.6035 2.5601 1.1990 0.2578 2.5771 1.6582 4.3358 6.2882 1.6589 0.1024 0.4303 0.2039 1.1209 6.5788 21.1938 1.1095 15.0800 0.6699 4.0280 2.9175 58.8214 20.1140 12.0769 1.3587 2.0802 5.3987 4.7574 12.2295 0.2969 13.9417 6.3136 2.5192 2.8184 0.2050 1.5706 14.7875 2.5260 0.0905 48.5786 0.2573 0.7215 3.7927 11.6125 11.8252 117.1847 12.4402 11.6862 7.2253 0.5631 12.0694 24.7389 30.7599 15.0750 0.0941 1.0145 2.3800 6.3309 5.6333 5.0309 0.7556 20.4068 6.0705 3.2881 1.7355 1.1305 3.0461 10.0410 4.5987 22.2345 4.9831 13.1362 5.3063 3.8122 8.6370 2.4677 21.1894 5.5352 10.2786 5.1259 11.0084 13.5842 4.6850 4.3497 2.2300 2.1396 9.5659 14.7649 0.2542 21.3521 12.8488 4.8388 3.4893 1.1724 4.6832 78.4821 83.6207 175.2150 25.9848 51.7504 20.4989 28.1536 28.4076 44.2215 35.2692 15.8845 64.6226 61.7246 11.3976 37.8565 42.0590 8.2654 26.2091 9.0898 114.4813 67.1286 73.8165 10.6235 0.0963 18.1756 32.4477 27.2962 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