Gaussian 09 GINC-KIMIK2025 CBGUSER 000061081 EM64L-G09RevD.01 4-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 230.15469999999988 0 1 AuxInfo=1/0/N:16,13,11,9,7,5,6,8,10,14,15,17,18,12,4,2,3,1/E:(10,11)(12,13)(16,17)/CRV:14.3,18.1/rA:47O1OONCCCCCCCC3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s9;s1s4s10;s11;s4;s4;s13;s2s14;s3s15;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s18;s18;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18417.inp" -scrdir="/scratch/" chk=000061081.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000061081 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 2 2 3 3 4 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 13 13 13 14 14 14 15 15 15 16 16 16 17 17 18 18 12 17 46 18 47 12 14 15 6 7 19 20 8 21 22 9 23 24 10 25 26 11 27 28 12 29 30 13 31 32 16 33 34 17 35 36 18 37 38 39 40 41 42 43 44 45 1.2339 1.4217 0.9723 1.4216 0.9724 1.3991 1.4611 1.4576 1.5314 1.5313 1.0971 1.0971 1.53 1.097 1.0972 1.5308 1.0964 1.0965 1.5305 1.097 1.0969 1.532 1.097 1.097 1.5233 1.0955 1.094 1.5305 1.0977 1.0974 1.5205 1.0966 1.0964 1.5178 1.0969 1.0939 1.5178 1.0953 1.0963 1.0946 1.0944 1.0946 1.095 1.0938 1.0943 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 18 12 12 14 6 6 6 7 7 19 5 5 5 8 8 21 5 5 5 9 9 23 6 6 6 10 10 25 7 7 7 11 11 27 8 8 8 12 12 29 9 9 9 13 13 31 1 1 4 11 11 11 16 16 33 4 4 4 17 17 35 4 4 4 18 18 37 13 13 13 39 39 40 2 2 2 14 14 42 3 3 3 15 15 44 2 3 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 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 46 47 14 15 15 7 19 20 19 20 20 8 21 22 21 22 22 9 23 24 23 24 24 10 25 26 25 26 26 11 27 28 27 28 28 12 29 30 29 30 30 13 31 32 31 32 32 4 10 10 16 33 34 33 34 34 17 35 36 35 36 36 18 37 38 37 38 38 39 40 41 40 41 41 14 42 43 42 43 43 15 44 45 44 45 45 107.0565 107.0553 125.3286 119.5131 115.1583 113.4222 109.0645 108.8986 109.2777 109.195 106.7679 113.4516 108.9813 108.9625 109.311 109.1656 106.751 111.1252 109.6631 109.5203 109.6751 109.552 107.2217 111.2264 109.4677 109.6588 109.8647 109.697 106.8245 113.4485 109.3839 109.2968 108.9425 108.7862 106.765 112.5993 108.5291 109.3342 108.3326 109.0988 108.8778 115.7889 108.4634 108.6955 108.5256 108.6711 106.2902 123.3688 120.4649 116.1663 113.5938 109.2004 109.1988 108.7861 109.0209 106.8199 111.5632 109.502 110.4584 110.4945 109.3932 105.2444 111.5547 109.5367 108.3669 110.7624 109.0794 107.4198 110.895 110.3546 110.8696 108.1608 108.2818 108.1811 109.4015 108.2319 108.5063 110.9514 111.656 107.9972 109.403 108.4591 108.3892 110.2447 111.4209 108.8554 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 46 46 46 47 47 47 14 14 15 15 12 12 12 15 15 15 12 12 12 14 14 14 7 7 7 19 19 19 20 20 20 6 6 6 19 19 19 20 20 20 5 5 5 21 21 21 22 22 22 5 5 5 23 23 23 24 24 24 6 6 6 25 25 25 26 26 26 7 7 7 27 27 27 28 28 28 8 8 29 29 30 30 9 9 9 31 31 31 32 32 32 11 11 11 33 33 33 34 34 34 4 4 4 35 35 35 36 36 36 4 4 4 37 37 37 38 38 38 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 18 18 18 12 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 14 42 43 15 44 45 1 10 1 10 17 35 36 17 35 36 18 37 38 18 37 38 8 21 22 8 21 22 8 21 22 9 23 24 9 23 24 9 23 24 10 25 26 10 25 26 10 25 26 11 27 28 11 27 28 11 27 28 12 29 30 12 29 30 12 29 30 13 31 32 13 31 32 13 31 32 1 4 1 4 1 4 16 33 34 16 33 34 16 33 34 39 40 41 39 40 41 39 40 41 2 42 43 2 42 43 2 42 43 3 44 45 3 44 45 3 44 45 -179.7286 -58.7209 58.2344 -179.6279 -59.3407 58.6946 179.929 -0.0485 -0.0005 -179.978 89.9951 -147.3665 -31.9091 -90.0727 32.5658 148.0231 90.0024 -147.0004 -30.0949 -89.934 33.0632 149.9687 178.9986 -58.9679 57.1652 -58.9702 63.0633 179.1965 57.1937 179.2272 -64.6397 -178.7208 59.8561 -57.5474 59.3667 -62.0564 -179.4599 -57.0814 -178.5046 64.0919 -179.4795 58.9243 -57.9653 58.6706 -62.9256 -179.8152 -57.7595 -179.3556 63.7547 178.7284 -59.4207 57.1417 -59.8554 61.9955 178.5579 57.5737 179.4246 -64.013 -178.2885 -58.366 60.2692 -56.9241 62.9984 -178.3664 60.2195 -179.858 -61.2228 -178.9965 -56.7645 58.3976 58.9068 -178.8612 -63.699 -57.1248 65.1072 -179.7306 0.0184 179.9966 -120.0176 59.9605 121.5946 -58.4272 177.7813 56.1662 -60.3029 55.5824 -66.0327 177.4981 -59.5999 178.785 62.3158 -60.2376 179.9292 60.087 61.6081 -58.2251 -178.0673 177.7479 57.9147 -61.9275 178.482 59.1393 -61.3914 56.4137 -62.929 176.5403 -59.0009 -178.3436 61.1257 -61.5158 179.2947 58.3165 176.189 56.9996 -63.9786 58.1613 -61.0281 177.9937 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 260 282 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13861 NPrTT= 68361 LenC2= 10535 LenP2D= 32470. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 1.29D-03 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 260 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00069 0.00170 0.00321 0.00345 0.00356 0.00358 0.00363 0.00398 0.00463 0.00492 0.00525 0.00534 0.00749 0.00919 0.01094 0.01372 0.02102 0.03439 0.03444 0.03447 0.03462 0.03506 0.03537 0.03542 0.03788 0.04152 0.04348 0.04757 0.04800 0.04800 0.04804 0.04813 0.04818 0.04866 0.05005 0.05291 0.05417 0.05538 0.05566 0.05625 0.05659 0.05704 0.06092 0.06265 0.08322 0.08394 0.08439 0.08458 0.08459 0.08466 0.08478 0.09457 0.09492 0.09700 0.10993 0.11402 0.12214 0.12254 0.12275 0.12296 0.12301 0.12312 0.12487 0.12768 0.13104 0.13352 0.13445 0.13573 0.15993 0.16001 0.16006 0.16112 0.17407 0.20883 0.21834 0.21887 0.21904 0.21908 0.21915 0.21923 0.21956 0.22006 0.22198 0.22437 0.23609 0.24613 0.25311 0.25772 0.28978 0.29259 0.29318 0.29348 0.29364 0.29421 0.29517 0.29593 0.30258 0.30394 0.30790 0.33621 0.33930 0.33963 0.33985 0.33993 0.34001 0.34010 0.34013 0.34017 0.34027 0.34043 0.34053 0.34061 0.34077 0.34086 0.34107 0.34172 0.34204 0.34255 0.34283 0.34290 0.34307 0.34337 0.34352 0.34367 0.34684 0.35269 0.37278 0.39371 0.40915 0.42391 0.44289 0.47220 0.52901 0.53954 0.84685 RFO step: Lambda=-2.15852500D-08. 1 2 0.00050393 0.00000022 0.00000010 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 2.40080 2.77896 1.86967 2.77050 1.87047 2.64755 2.78163 2.79229 2.92026 2.91996 2.09740 2.09790 2.91836 2.09909 2.09958 2.92040 2.09832 2.09855 2.91265 2.08881 2.09244 2.92040 2.09809 2.09827 2.90621 2.09821 2.09469 2.92136 2.09842 2.09833 2.91800 2.09626 2.09618 2.91244 2.08634 2.08028 2.90210 2.09791 2.08429 2.09116 2.08951 2.09112 2.09900 2.09857 2.10112 2.10263 1.91609 1.91455 2.15590 2.06336 2.06392 1.97908 1.90551 1.90617 1.90755 1.90838 1.85291 1.97090 1.90463 1.90409 1.90974 1.91702 1.85374 1.97826 1.90652 1.90836 1.90649 1.90648 1.85360 1.96093 1.92408 1.91998 1.90299 1.90688 1.84528 1.97937 1.90646 1.90658 1.90664 1.90722 1.85335 1.96071 1.91128 1.91447 1.89266 1.92960 1.85173 1.97845 1.90863 1.90787 1.90565 1.90556 1.85352 2.11779 2.11968 2.04565 1.97262 1.90459 1.90446 1.91224 1.91212 1.85402 1.96024 1.91352 1.93763 1.88785 1.90369 1.85742 1.99404 1.92950 1.84894 1.88595 1.91244 1.89065 1.93667 1.94758 1.93647 1.88148 1.87745 1.88138 1.84267 1.93970 1.94383 1.92161 1.92193 1.89406 1.87865 1.94946 1.93496 1.87377 1.94484 1.88193 3.09821 -1.10177 1.01239 -3.03808 -0.98539 1.11392 -3.06400 0.08958 0.07255 -3.05706 1.61956 -2.56432 -0.51704 -1.51698 0.58233 2.62960 2.08042 -2.07107 -0.02646 -1.06595 1.06575 3.11035 -3.11202 -0.98407 1.03430 -0.98070 1.14725 -3.11757 1.03831 -3.11693 -1.09856 -3.12860 1.02446 -0.99715 1.02440 -1.10572 -3.12733 -0.99697 -3.12709 1.13448 -3.11383 1.04295 -0.98535 1.04429 -1.08212 -3.11042 -0.98421 -3.11061 1.14427 -3.12844 -0.99741 1.02288 -0.99831 1.13273 -3.13017 1.02224 -3.12991 -1.10963 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0.00009 0.00011 0.00010 0.00009 0.00011 0.00011 0.00011 0.00012 -0.00013 -0.00015 -0.00015 -0.00013 -0.00015 -0.00015 -0.00014 -0.00015 -0.00015 0.00010 0.00011 0.00010 0.00011 0.00012 0.00011 0.00010 0.00011 0.00009 0.00015 0.00016 0.00019 0.00019 0.00021 0.00023 0.00017 0.00019 0.00021 -0.00005 -0.00006 -0.00004 -0.00004 -0.00004 -0.00003 -0.00005 -0.00006 -0.00005 -0.00016 -0.00015 -0.00020 -0.00019 -0.00015 -0.00015 -0.00009 -0.00011 -0.00011 -0.00009 -0.00010 -0.00010 -0.00010 -0.00011 -0.00011 0.00002 0.00001 0.00000 0.00004 0.00002 0.00001 0.00003 0.00002 0.00001 0.00014 0.00011 0.00015 0.00007 0.00004 0.00008 0.00002 -0.00001 0.00003 0.00034 0.00030 0.00034 0.00027 0.00023 0.00027 0.00030 0.00026 0.00030 -0.00005 -0.00002 0.00002 0.00007 0.00003 0.00004 0.00005 0.00002 0.00000 0.00004 0.00001 0.00001 0.00005 0.00002 0.00000 0.00005 0.00000 0.00000 0.00004 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00009 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00003 0.00001 0.00001 -0.00007 0.00002 0.00000 -0.00013 0.00009 -0.00002 0.00001 0.00001 0.00001 0.00003 0.00003 0.00003 0.00002 -0.00001 -0.00006 -0.00002 -0.00008 0.00009 0.00003 -0.00001 0.00003 -0.00001 -0.00004 0.00001 -0.00006 0.00002 0.00004 0.00001 -0.00003 0.00002 -0.00004 0.00000 0.00000 -0.00001 0.00002 0.00002 0.00002 -0.00003 0.00000 -0.00001 0.00000 0.00003 0.00000 -0.00004 -0.00001 0.00004 0.00001 0.00001 -0.00006 0.00001 0.00004 0.00000 -0.00002 0.00003 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00004 0.00007 -0.00003 -0.00001 0.00002 0.00002 0.00000 -0.00002 -0.00001 -0.00006 0.00002 -0.00002 0.00004 0.00005 -0.00003 0.00010 0.00006 -0.00007 -0.00008 0.00009 -0.00012 -0.00002 0.00002 -0.00001 0.00000 0.00000 0.00001 -0.00003 0.00006 0.00003 -0.00001 0.00003 -0.00007 0.00008 0.00002 -0.00005 -0.00002 0.00002 -0.00005 0.00065 0.00065 0.00062 0.00090 0.00093 0.00085 0.00042 0.00054 -0.00019 -0.00007 -0.00057 -0.00054 -0.00058 0.00004 0.00007 0.00003 0.00071 0.00073 0.00058 0.00013 0.00015 0.00000 0.00046 0.00045 0.00050 0.00045 0.00044 0.00049 0.00048 0.00047 0.00052 0.00031 0.00034 0.00031 0.00032 0.00035 0.00032 0.00034 0.00037 0.00033 -0.00034 -0.00031 -0.00033 -0.00033 -0.00031 -0.00032 -0.00034 -0.00032 -0.00033 0.00037 0.00038 0.00036 0.00034 0.00036 0.00034 0.00038 0.00039 0.00037 -0.00039 -0.00043 -0.00035 -0.00043 -0.00046 -0.00039 -0.00040 -0.00043 -0.00036 0.00016 0.00016 0.00015 0.00019 0.00019 0.00018 0.00015 0.00015 0.00014 -0.00035 -0.00047 -0.00033 -0.00045 -0.00036 -0.00048 -0.00007 -0.00008 -0.00009 -0.00007 -0.00008 -0.00008 -0.00007 -0.00008 -0.00008 0.00011 0.00011 0.00010 0.00013 0.00013 0.00012 0.00011 0.00011 0.00009 0.00017 0.00012 0.00020 0.00015 0.00010 0.00018 0.00013 0.00008 0.00016 -0.00019 -0.00025 -0.00019 -0.00028 -0.00033 -0.00027 -0.00015 -0.00020 -0.00014 2.40075 2.77894 1.86969 2.77057 1.87051 2.64759 2.78168 2.79231 2.92026 2.92000 2.09741 2.09791 2.91841 2.09910 2.09958 2.92045 2.09832 2.09855 2.91269 2.08882 2.09242 2.92040 2.09810 2.09828 2.90630 2.09820 2.09467 2.92134 2.09844 2.09834 2.91803 2.09627 2.09620 2.91237 2.08636 2.08028 2.90197 2.09800 2.08427 2.09117 2.08952 2.09113 2.09903 2.09860 2.10115 2.10265 1.91608 1.91449 2.15588 2.06328 2.06401 1.97910 1.90550 1.90620 1.90754 1.90833 1.85292 1.97084 1.90464 1.90414 1.90976 1.91699 1.85376 1.97822 1.90652 1.90836 1.90648 1.90649 1.85363 1.96095 1.92405 1.91998 1.90298 1.90688 1.84531 1.97937 1.90641 1.90657 1.90668 1.90722 1.85336 1.96065 1.91130 1.91451 1.89266 1.92958 1.85177 1.97843 1.90863 1.90788 1.90566 1.90557 1.85351 2.11775 2.11975 2.04562 1.97261 1.90461 1.90448 1.91224 1.91211 1.85401 1.96018 1.91354 1.93760 1.88790 1.90375 1.85739 1.99414 1.92956 1.84888 1.88587 1.91253 1.89053 1.93665 1.94760 1.93646 1.88148 1.87746 1.88139 1.84264 1.93976 1.94385 1.92160 1.92196 1.89399 1.87873 1.94948 1.93491 1.87375 1.94487 1.88188 3.09886 -1.10112 1.01302 -3.03718 -0.98446 1.11477 -3.06357 0.09012 0.07236 -3.05713 1.61899 -2.56486 -0.51762 -1.51694 0.58240 2.62964 2.08113 -2.07034 -0.02588 -1.06582 1.06589 3.11035 -3.11155 -0.98362 1.03480 -0.98025 1.14769 -3.11708 1.03879 -3.11646 -1.09804 -3.12829 1.02480 -0.99685 1.02472 -1.10537 -3.12702 -0.99663 -3.12672 1.13481 -3.11416 1.04264 -0.98568 1.04396 -1.08242 -3.11074 -0.98455 -3.11093 1.14393 -3.12808 -0.99703 1.02324 -0.99796 1.13309 -3.12983 1.02262 -3.12952 -1.10925 -3.06431 -0.96018 1.06540 -0.92597 1.17815 -3.07945 1.08297 -3.09609 -1.07051 -3.13606 -1.00534 1.01707 1.01622 -3.13624 -1.11383 -1.00456 1.12616 -3.13461 0.13192 -3.02179 -1.98293 1.14655 2.27695 -0.87676 -3.13694 1.01396 -1.00493 1.01387 -1.11841 -3.13730 -1.00561 -3.13789 1.12641 -1.04140 -3.14004 1.04474 1.08660 -1.01204 -3.11044 3.11405 1.01541 -1.08299 3.07432 0.97914 -1.10861 0.96020 -1.13498 3.06045 -1.05321 3.13480 1.04705 -0.99846 -3.09965 1.12660 3.12928 1.02809 -1.02885 1.07281 -1.02838 -3.08532 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000035 0.000007 0.003018 0.000504 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.266697e-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 2 2 3 3 4 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 13 13 13 14 14 14 15 15 15 16 16 16 17 17 18 18 12 17 46 18 47 12 14 15 6 7 19 20 8 21 22 9 23 24 10 25 26 11 27 28 12 29 30 13 31 32 16 33 34 17 35 36 18 37 38 39 40 41 42 43 44 45 1.2704 1.4706 0.9894 1.4661 0.9898 1.401 1.472 1.4776 1.5453 1.5452 1.1099 1.1102 1.5443 1.1108 1.1111 1.5454 1.1104 1.1105 1.5413 1.1053 1.1073 1.5454 1.1103 1.1104 1.5379 1.1103 1.1085 1.5459 1.1104 1.1104 1.5441 1.1093 1.1093 1.5412 1.104 1.1008 1.5357 1.1102 1.103 1.1066 1.1057 1.1066 1.1107 1.1105 1.1119 1.1127 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17 18 12 12 14 6 6 6 7 7 19 5 5 5 8 8 21 5 5 5 9 9 23 6 6 6 10 10 25 7 7 7 11 11 27 8 8 8 12 12 29 9 9 9 13 13 31 1 1 4 11 11 11 16 16 33 4 4 4 17 17 35 4 4 4 18 18 37 13 13 13 39 39 40 2 2 2 14 14 42 3 3 3 15 15 44 2 3 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 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 46 47 14 15 15 7 19 20 19 20 20 8 21 22 21 22 22 9 23 24 23 24 24 10 25 26 25 26 26 11 27 28 27 28 28 12 29 30 29 30 30 13 31 32 31 32 32 4 10 10 16 33 34 33 34 34 17 35 36 35 36 36 18 37 38 37 38 38 39 40 41 40 41 41 14 42 43 42 43 43 15 44 45 44 45 45 109.7841 109.6958 123.5238 118.2217 118.2539 113.3927 109.1779 109.2156 109.2946 109.342 106.1638 112.9243 109.1271 109.0965 109.4202 109.837 106.2116 113.3457 109.2355 109.3411 109.2336 109.2331 106.2035 112.3531 110.2417 110.0069 109.0335 109.2563 105.7269 113.4096 109.2318 109.2387 109.2425 109.2755 106.1891 112.3402 109.5085 109.6913 108.4416 110.558 106.0963 113.3567 109.3564 109.313 109.1856 109.1803 106.1992 121.3407 121.4485 117.2071 113.0227 109.1248 109.1174 109.5635 109.5566 106.2275 112.3135 109.6365 111.0179 108.1659 109.0737 106.4221 114.2498 110.552 105.9367 108.0569 109.5747 108.326 110.9628 111.5882 110.9514 107.8011 107.5702 107.7954 105.5773 111.1364 111.373 110.1004 110.1185 108.5216 107.6388 111.6961 110.8648 107.359 111.4313 107.8267 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 46 46 46 47 47 47 14 14 15 15 12 12 12 15 15 15 12 12 12 14 14 14 7 7 7 19 19 19 20 20 20 6 6 6 19 19 19 20 20 20 5 5 5 21 21 21 22 22 22 5 5 5 23 23 23 24 24 24 6 6 6 25 25 25 26 26 26 7 7 7 27 27 27 28 28 28 8 8 29 29 30 30 9 9 9 31 31 31 32 32 32 11 11 11 33 33 33 34 34 34 4 4 4 35 35 35 36 36 36 4 4 4 37 37 37 38 38 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 18 18 18 12 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 14 42 43 15 44 45 1 10 1 10 17 35 36 17 35 36 18 37 38 18 37 38 8 21 22 8 21 22 8 21 22 9 23 24 9 23 24 9 23 24 10 25 26 10 25 26 10 25 26 11 27 28 11 27 28 11 27 28 12 29 30 12 29 30 12 29 30 13 31 32 13 31 32 13 31 32 1 4 1 4 1 4 16 33 34 16 33 34 16 33 34 39 40 41 39 40 41 39 40 41 2 42 43 2 42 43 2 42 43 3 44 45 3 44 45 3 44 177.5142 -63.127 58.0058 -174.0692 -56.4589 63.8229 -175.554 5.1326 4.1567 -175.1567 92.7941 -146.9246 -29.6243 -86.9165 33.3648 150.6651 119.1992 -118.6633 -1.5163 -61.0746 61.0629 178.2099 -178.3054 -56.3828 59.2611 -56.19 65.7326 -178.6235 59.4907 -178.5868 -62.9428 -179.2558 58.6974 -57.1326 58.6937 -63.3531 -179.183 -57.1222 -179.1691 65.001 -178.4091 59.7566 -56.4567 59.8334 -62.0008 -178.2141 -56.3908 -178.2251 65.5616 -179.2467 -57.1473 58.6065 -57.1988 64.9006 -179.3456 58.57 -179.3306 -63.5768 -175.5492 -54.9898 61.0631 -53.0297 67.5297 -176.4174 62.0726 -177.368 -61.3151 -179.692 -57.6111 58.2656 58.2146 -179.7045 -63.8278 -57.5656 64.5153 -179.608 7.5789 -173.1085 -113.5943 65.7183 130.4803 -50.2071 -179.7295 58.1001 -57.5731 58.0945 -64.0759 -179.7491 -57.6132 -179.7837 64.5432 -59.6741 -179.9176 59.8539 62.2503 -57.9932 -178.2217 178.4158 58.1723 -62.0562 176.1359 56.0937 -63.53 55.0067 -65.0356 175.3407 -60.3519 179.6059 59.9822 -57.1965 -177.5827 64.5598 179.3106 58.9243 -58.9332 61.4758 -58.9105 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 230.15469999999988 AuxInfo=1/0/N:16,13,11,9,7,5,6,8,10,14,15,17,18,12,4,2,3,1/E:(10,11)(12,13)(16,17)/CRV:14.3,18.1/rA:47O1OONCCCCCCCC3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s9;s1s4s10;s11;s4;s4;s13;s2s14;s3s15;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s18;s18;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.760277 0.000000 2.933493 6.288370 0.000000 2.319234 3.697807 2.877575 0.000000 5.196261 7.912793 7.476181 6.339836 0.000000 4.277687 6.413200 6.448711 5.005618 1.531359 0.000000 6.651912 8.633990 8.833182 7.565670 1.531261 2.560086 0.000000 2.759258 5.972616 5.110834 3.816585 2.559461 1.529997 3.929995 0.000000 7.671738 10.113216 9.911979 8.853877 2.525424 3.907776 1.530808 5.084337 0.000000 2.397653 4.535229 4.338315 2.481441 3.908050 2.525677 5.085378 1.530525 6.399269 0.000000 9.103505 11.024652 11.289119 10.123819 3.908701 5.119271 2.560606 6.439533 1.531972 7.644330 0.000000 1.233858 4.612695 3.092807 1.399088 5.099322 3.892240 6.422982 2.540636 7.624513 1.523301 8.960182 0.000000 10.239337 12.494212 12.460003 11.440407 5.119218 6.466802 3.952254 7.677428 2.594100 8.977054 1.530465 10.217571 0.000000 3.671647 2.399746 3.937776 1.461054 6.769186 5.292741 7.786939 4.443987 9.197713 2.920965 10.325826 2.540913 11.733573 0.000000 2.805930 4.468968 2.399622 1.457647 7.567377 6.326081 8.874651 5.008578 10.092603 3.837300 11.420289 2.468091 12.685609 2.463772 0.000000 11.609740 13.436965 13.798315 12.673896 6.431786 7.670307 5.111988 8.977627 3.944172 10.194336 2.552850 11.504881 1.520496 12.853371 13.967205 0.000000 4.438080 1.421743 5.222972 2.463431 7.153429 5.689795 8.073512 4.984264 9.491699 3.543098 10.548832 3.360417 11.964832 1.517811 3.271096 13.025118 0.000000 3.456025 5.414939 1.421611 2.460475 8.174355 6.981160 9.484903 5.676714 10.673991 4.595354 12.010199 3.284730 13.256895 3.269214 1.517763 14.552588 4.423521 0.000000 5.164416 8.478296 7.222396 6.519476 1.097054 2.155473 2.158124 2.790658 2.753771 4.206226 4.193080 5.227809 5.245514 7.077288 7.656848 6.627464 7.657360 8.085230 0.000000 5.165352 8.170360 7.715181 6.510437 1.097149 2.153407 2.157133 2.774335 2.734254 4.189280 4.166063 5.220496 5.205613 7.062158 7.653075 6.573018 7.308441 8.384948 1.761178 0.000000 4.692184 6.362582 6.426200 5.126404 2.154392 1.097040 2.789607 2.157432 4.208572 2.749308 5.263533 4.161716 6.671489 5.234836 6.488241 7.785579 5.796839 6.971382 2.494711 3.056230 0.000000 4.715465 5.950554 6.994559 5.131900 2.154242 1.097165 2.775374 2.155659 4.186060 2.739831 5.227227 4.172150 6.627723 5.225995 6.502480 7.723867 5.337129 7.335076 3.057588 2.502723 1.760985 0.000000 6.948007 8.624274 8.840133 7.672650 2.162537 2.806764 1.096358 4.235608 2.162291 5.225548 2.807422 6.614617 4.248790 7.775524 9.017043 5.253237 8.177025 9.503154 2.500910 3.064303 2.588664 3.120242 0.000000 6.936883 8.291504 9.233824 7.644514 2.160794 2.786732 1.096467 4.211164 2.160802 5.191532 2.787906 6.591674 4.224536 7.736649 8.995376 5.205853 7.823961 9.742477 3.063889 2.511191 3.112805 2.551197 1.765237 0.000000 2.673320 6.691551 4.710511 4.087323 2.796159 2.159377 4.228033 1.096958 5.216884 2.164907 6.632248 2.766204 7.778807 4.883795 5.120971 9.135902 5.668930 5.526338 2.578560 3.106346 2.503412 3.061993 4.432545 4.750836 0.000000 2.716458 6.312829 5.464695 4.103001 2.791679 2.161762 4.216066 1.096883 5.193259 2.162713 6.599231 2.789230 7.735461 4.885089 5.146065 9.078521 5.209030 5.984870 3.120334 2.555919 3.064870 2.509631 4.761838 4.402411 1.761534 0.000000 7.652921 10.563946 9.724780 8.986113 2.755678 4.194255 2.159017 5.207176 1.096958 6.588232 2.154369 7.713761 2.832164 9.429416 10.162631 4.252938 9.879553 10.608701 2.528322 3.063682 4.394865 4.717094 2.501817 3.064716 5.106266 5.379566 0.000000 7.618451 10.285995 10.060738 8.943656 2.736125 4.167109 2.157916 5.167084 1.096979 6.544448 2.152369 7.673630 2.816357 9.383299 10.122764 4.219346 9.577481 10.802176 3.063710 2.485806 4.712816 4.353002 3.064860 2.512143 5.361661 5.041190 1.760931 0.000000 3.088084 4.483516 4.324694 2.743218 4.170553 2.734326 5.182190 2.146690 6.564291 1.095497 7.718251 2.137833 9.101919 2.842648 4.123821 10.257516 3.734674 4.604943 4.369114 4.698305 2.500643 3.050020 5.089038 5.352282 2.497810 3.057099 6.694820 6.882721 0.000000 3.104170 3.886625 5.121182 2.743578 4.188555 2.761438 5.198800 2.155917 6.568815 1.093976 7.715983 2.146568 9.088943 2.830978 4.128562 10.232385 2.971119 5.127074 4.728944 4.367399 3.094595 2.520735 5.409165 5.071586 3.064542 2.494837 6.928392 6.654518 1.781127 0.000000 9.295359 10.738148 11.586685 10.162920 4.177054 5.216088 2.765409 6.595647 2.148738 7.695249 1.097714 9.062374 2.148225 10.267463 11.494787 2.752206 10.338694 12.195295 4.707402 4.343132 5.421502 5.090837 3.110762 2.540943 6.959048 6.701506 3.052740 2.497626 7.813183 7.610423 0.000000 9.336785 11.025380 11.311513 10.217536 4.202192 5.254541 2.781615 6.641688 2.151534 7.749710 1.097432 9.112092 2.149898 10.329091 11.546154 2.785362 10.638218 12.040826 4.388268 4.705635 5.167452 5.422805 2.580024 3.104128 6.777674 6.971361 2.493631 3.053284 7.667450 7.868637 1.756460 0.000000 10.196571 12.639713 12.574399 11.509924 5.225184 6.627456 4.236667 7.731306 2.815258 9.081433 2.156062 10.253209 1.096552 11.881358 12.708566 2.142009 12.036782 13.357749 5.409764 5.078427 7.001073 6.738130 4.773238 4.420956 7.872912 7.633121 3.141850 2.592830 9.334383 9.153581 2.509390 3.055248 0.000000 10.272374 12.899415 12.357242 11.587433 5.276566 6.683005 4.266455 7.802872 2.846151 9.155151 2.155949 10.329477 1.096427 11.957517 12.787506 2.144931 12.315586 13.250001 5.171911 5.428252 6.826179 7.012199 4.456530 4.778054 7.749324 7.907095 2.643818 3.168433 9.236426 9.393222 3.053779 2.486141 1.760789 0.000000 4.377503 2.639321 3.884447 2.099472 7.731735 6.256999 8.736553 5.401887 10.154536 3.896846 11.269469 3.362973 12.686048 1.096858 2.549074 13.794289 2.161624 2.972521 7.968176 8.076289 6.093470 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0.86261 0.89555 0.91643 0.04863 0.15296 0.19190 1.17425 0.81420 0.73609 0.63044 0.97647 0.79830 0.89321 0.18707 0.04464 0.13080 1.17424 0.81420 0.73561 0.61952 0.82100 0.91984 0.92886 0.10277 0.13099 0.15746 1.17422 0.81433 0.72695 0.66878 0.89397 0.90825 0.92026 0.16884 0.19808 0.22493 1.17435 0.81423 0.75062 0.57846 0.96247 0.76669 0.88763 0.24357 0.03081 0.13858 1.17435 0.81425 0.74942 0.57339 0.84850 0.83525 0.93404 0.11485 0.09706 0.16564 0.51910 0.27843 0.51913 0.28155 0.51983 0.28746 0.51998 0.29228 0.51940 0.28052 0.51936 0.28414 0.51564 0.25803 0.51649 0.26693 0.51916 0.28389 0.51913 0.28660 0.51580 0.25877 0.51814 0.26115 0.51899 0.29409 0.51917 0.29007 0.51942 0.28258 0.51947 0.28115 0.51702 0.24876 0.51874 0.23439 0.51887 0.27542 0.50970 0.22121 0.51561 0.27344 0.51596 0.26673 0.51562 0.27315 0.52384 0.27899 0.52436 0.26611 0.52269 0.28011 0.52394 0.29127 0.49833 0.15084 0.50185 0.15269 2.7695 2.8351 -0.6505 4.0163 -90.2797 -114.5883 -110.0633 3.4300 -2.0520 15.5783 14.6974 -9.6112 -5.0862 3.4300 -2.0520 15.5783 267.0408 16.5218 -4.5716 40.4465 -38.7929 -3.1972 34.6091 -9.0486 13.2057 55.4318 -14513.4028 -1308.3562 -324.7238 -185.4711 -96.9364 51.6743 196.6172 -31.0817 10.7941 -2663.8004 -2486.9759 -281.4772 276.3465 38.5863 -41.1641 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 230.15469999999988 AuxInfo=1/0/N:16,13,11,9,7,5,6,8,10,14,15,17,18,12,4,2,3,1/E:(10,11)(12,13)(16,17)/CRV:14.3,18.1/rA:47O1OONCCCCCCCC3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s9;s1s4s10;s11;s4;s4;s13;s2s14;s3s15;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s18;s18;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.817896 0.000000 3.785608 5.769549 0.000000 2.329911 3.732969 2.901618 0.000000 5.241526 8.045009 8.098596 6.391129 0.000000 4.341455 6.579864 6.877859 5.069335 1.545333 0.000000 6.713111 8.862865 9.321207 7.651067 1.545177 2.582963 0.000000 2.812282 6.038421 5.705739 3.841024 2.575299 1.544330 3.960608 0.000000 7.769594 10.322954 10.579284 8.963701 2.582330 3.965924 1.545408 5.157563 0.000000 2.453145 4.637800 4.604996 2.509631 3.947175 2.563417 5.146380 1.541310 6.493042 0.000000 9.199177 11.277229 11.824434 10.233878 3.966103 5.166434 2.583471 6.506404 1.545410 7.729849 0.000000 1.270448 4.658581 3.538515 1.401026 5.132654 3.933959 6.479083 2.557883 7.714534 1.537900 9.045940 0.000000 10.324541 12.721253 13.098070 11.541617 5.165429 6.513136 3.966935 7.740599 2.583111 9.060635 1.545916 10.297277 0.000000 3.688160 2.398976 3.581629 1.471974 6.811728 5.343690 7.874994 4.444172 9.300974 2.922806 10.432471 2.531304 11.831893 0.000000 2.770408 4.539965 2.423291 1.477616 7.601631 6.382015 8.942982 5.026934 10.183232 3.869229 11.514064 2.470654 12.765712 2.531654 0.000000 11.722127 13.745813 14.350103 12.810654 6.507510 7.743522 5.160559 9.067679 3.961885 10.306939 2.577091 11.614198 1.544139 12.993357 14.083688 0.000000 4.472680 1.470562 4.949002 2.502930 7.251837 5.841295 8.266389 5.032078 9.664024 3.656311 10.766038 3.401962 12.149456 1.541198 3.335592 13.290832 0.000000 3.911273 5.050925 1.466084 2.530969 8.596347 7.321445 9.868703 6.064000 11.153152 4.830492 12.431106 3.584534 13.719343 3.123220 1.535725 14.994591 4.180666 0.000000 5.125835 8.643220 7.932352 6.554833 1.109897 2.178714 2.180091 2.787504 2.817476 4.234186 4.254157 5.224222 5.288283 7.150809 7.644804 6.687798 7.760794 8.562699 0.000000 5.273979 8.178897 8.488417 6.550592 1.110163 2.179400 2.180903 2.814161 2.806045 4.235336 4.254717 5.276253 5.279743 7.042645 7.698324 6.688048 7.298855 8.838980 1.774927 0.000000 4.721265 6.686483 6.684691 5.231896 2.178715 1.110788 2.798040 2.181638 4.247868 2.806749 5.270302 4.208861 6.684209 5.388511 6.561724 7.808143 6.088968 7.294607 2.542957 3.094216 0.000000 4.847688 6.068404 7.313908 5.201843 2.178512 1.111051 2.820189 2.187215 4.254618 2.786176 5.293854 4.244415 6.695751 5.228439 6.595924 7.831838 5.473004 7.592756 3.093594 2.524275 1.776905 0.000000 6.952564 8.953663 9.168561 7.755861 2.179685 2.817610 1.110383 4.245138 2.179863 5.270986 2.806435 6.643131 4.252566 7.907930 9.064605 5.272226 8.449833 9.840383 2.529714 3.095960 2.575045 3.160237 0.000000 7.058739 8.487508 9.643968 7.741373 2.181146 2.807093 1.110507 4.256539 2.179949 5.260463 2.817196 6.675819 4.256497 7.795117 9.100888 5.283376 8.012108 10.071497 3.096368 2.543409 3.105992 2.587517 1.776052 0.000000 2.611192 6.799681 5.448930 4.100791 2.829954 2.188138 4.260945 1.105350 5.298634 2.169942 6.698147 2.740332 7.840085 4.932484 5.088700 9.210059 5.732797 6.003290 2.587550 3.174923 2.534748 3.105157 4.435782 4.799820 0.000000 2.831413 6.243531 6.223856 4.093513 2.801395 2.186570 4.257964 1.107269 5.275515 2.174251 6.694883 2.815777 7.821569 4.799722 5.156232 9.206599 5.120253 6.386748 3.090252 2.584544 3.100705 2.562413 4.787383 4.475176 1.763898 0.000000 7.687696 10.797956 10.455760 9.080904 2.804597 4.252887 2.179752 5.263718 1.110264 6.671542 2.179892 7.774080 2.813782 9.554121 10.214215 4.250813 10.051571 11.128569 2.582934 3.115306 4.451562 4.788009 2.539679 3.095314 5.170367 5.426645 0.000000 7.797684 10.419156 10.884800 9.078516 2.816157 4.252899 2.179911 5.284050 1.110357 6.672055 2.180389 7.813251 2.809262 9.468182 10.257890 4.250878 9.693570 11.343776 3.152726 2.582919 4.781978 4.435291 3.095356 2.530866 5.498423 5.167155 1.775670 0.000000 3.116180 4.728769 4.348626 2.825240 4.227397 2.768981 5.238400 2.179785 6.658949 1.110325 7.782622 2.162937 9.173586 2.970597 4.177798 10.339646 3.994122 4.813236 4.444242 4.762684 2.552196 3.062315 5.127075 5.391346 2.552615 3.091879 6.802721 7.010525 0.000000 3.228056 3.891472 5.238064 2.750907 4.245288 2.819116 5.292887 2.180751 6.687405 1.108460 7.838148 2.188846 9.208719 2.716105 4.186265 10.395552 3.024209 5.223553 4.777068 4.414418 3.178470 2.584997 5.498739 5.172362 3.087836 2.516525 7.036791 6.792156 1.773122 0.000000 9.460131 10.987150 12.082418 10.305567 4.258284 5.284368 2.811607 6.695098 2.181498 7.809537 1.110438 9.192408 2.179726 10.374983 11.641868 2.805004 10.576053 12.595931 4.792169 4.459160 5.438991 5.176178 3.124009 2.588709 7.057253 6.842066 3.096497 2.539608 7.887290 7.760847 0.000000 9.371989 11.353728 11.701662 10.312089 4.253116 5.288982 2.816015 6.682365 2.180897 7.813713 1.110387 9.162819 2.179620 10.459165 11.607182 2.801119 10.910774 12.406762 4.439026 4.788120 5.156887 5.487028 2.581873 3.148913 6.807135 7.042270 2.533715 3.096436 7.708755 7.981063 1.775950 0.000000 10.344441 12.793641 13.344116 11.627936 5.284252 6.688500 4.251203 7.823149 2.810779 9.186542 2.178088 10.368991 1.109295 11.959556 12.822877 2.182210 12.168057 13.872315 5.474235 5.162905 7.032407 6.807296 4.783673 4.441025 7.975462 7.746836 3.139021 2.580049 9.428492 9.280814 2.531718 3.093289 0.000000 10.259092 13.107325 12.996798 11.629903 5.276023 6.688869 4.251517 7.808123 2.806524 9.186534 2.177960 10.338634 1.109251 12.029553 12.787200 2.182089 12.456904 13.696974 5.163287 5.444622 6.814161 7.043763 4.447327 4.787461 7.750570 7.919434 2.580398 3.124597 9.276760 9.462462 3.093275 2.534670 1.774456 0.000000 4.413333 2.569527 3.238954 2.116098 7.782738 6.297980 8.815199 5.415004 10.260573 3.886220 11.362854 3.365741 12.781178 1.104043 2.641733 13.916740 2.157587 2.679421 8.066219 8.075708 6.222443 6.220868 8.763114 8.756092 5.794681 5.834787 10.480616 10.481472 3.738190 3.775028 11.318964 11.324166 12.954944 12.956586 0.000000 3.958547 2.627132 3.986146 2.130938 6.204568 4.679518 7.132575 4.037503 8.610178 2.517052 9.654628 2.702970 11.097088 1.100837 3.415812 12.195300 2.167022 3.887620 6.589251 6.563479 4.578205 4.532238 7.071667 7.030436 4.585017 4.583630 8.895372 8.868079 2.267370 2.273871 9.580682 9.612320 11.293817 11.318045 1.765773 0.000000 3.500661 4.326536 3.378848 2.137187 8.242183 7.027643 9.581613 5.686173 10.815948 4.525884 12.148146 3.199347 13.394349 2.834137 1.110167 14.714579 3.125230 2.155883 8.375837 8.227918 7.309077 7.110516 9.784331 9.648928 5.878360 5.655891 10.915623 10.806090 4.960080 4.618121 12.206924 12.307742 13.383580 13.471287 2.905277 3.878698 0.000000 2.204069 5.503437 2.676842 2.072402 7.379574 6.321931 8.806396 4.853601 9.935729 3.981733 11.335015 2.449354 12.502751 3.419319 1.102960 13.878321 4.196536 2.170246 7.299719 7.419281 6.574159 6.674671 8.977925 9.069457 4.736165 4.886874 9.873583 9.970032 4.405175 4.485299 11.546128 11.465795 12.528400 12.449760 3.675135 4.172892 1.794155 0.000000 11.965631 13.550543 14.602949 12.908314 6.727424 7.862851 5.318006 9.242914 4.285313 10.407221 2.842993 11.768082 2.198080 12.988708 14.227999 1.106593 13.178608 15.171570 7.077539 6.855829 7.963619 7.793939 5.487687 5.206564 9.511817 9.351729 4.815845 4.477265 10.459596 10.378390 2.617901 3.160908 2.549022 3.108394 13.922600 12.178690 14.802771 14.089680 0.000000 12.527541 14.754911 15.246450 13.723760 7.362687 8.674053 6.100847 9.937178 4.782170 11.232198 3.540910 12.492873 2.205309 13.965390 14.962452 1.105719 14.256085 15.897332 7.469032 7.464184 8.781754 8.798417 6.264111 6.271390 10.031085 10.018551 4.941078 4.938534 11.303257 11.346699 3.820929 3.818786 2.530629 2.531628 14.902469 13.195081 15.590023 14.706138 1.787539 0.000000 11.892330 13.850785 14.285571 12.911426 6.721924 7.864538 5.319625 9.231228 4.283258 10.408584 2.844211 11.742345 2.197919 13.055205 14.196836 1.106572 13.449026 15.011710 6.839089 7.072426 7.771979 8.004143 5.196981 5.508493 9.323791 9.496962 4.469923 4.814009 10.323748 10.543653 3.169076 2.615109 3.108342 2.547445 13.925828 12.203063 14.883784 14.020334 1.785596 1.787456 0.000000 4.643753 2.138757 5.017356 2.741708 8.007009 6.663847 9.116139 5.691489 10.458749 4.382357 11.625873 3.781814 12.964423 2.187615 3.081798 14.155452 1.110741 3.975629 8.461631 7.960260 6.987663 6.351692 9.359645 8.895320 6.311010 5.640983 10.809221 10.418271 4.828126 3.865890 11.458630 11.820278 12.927222 13.245271 2.530750 3.090534 2.518422 3.939644 14.059088 15.092350 14.355365 0.000000 4.275970 2.141520 5.565846 2.799359 6.485046 5.155673 7.487769 4.419978 8.838275 3.243705 9.945434 3.253702 11.295732 2.187679 3.827722 12.447318 1.110515 4.916948 7.078611 6.430031 5.559299 4.689875 7.779369 7.179464 5.250331 4.365502 9.280939 8.791550 3.800737 2.414217 9.720337 10.170419 11.254214 11.641831 3.083713 2.509180 3.665568 4.478749 12.308907 13.393088 12.668003 1.802959 0.000000 4.512322 5.899208 2.142634 3.452607 9.464955 8.258215 10.792797 6.924789 12.024200 5.784688 13.346215 4.423617 14.591238 4.132158 2.147929 15.903428 5.010447 1.111866 9.374898 9.649541 8.280027 8.562983 10.799071 11.029519 6.792021 7.154657 11.953732 12.173706 5.845046 6.195146 13.542268 13.348668 14.712649 14.530546 3.668867 4.966533 2.444371 2.464006 16.107833 16.778910 15.941819 4.604116 5.745511 0.000000 4.704559 4.444539 2.132936 2.861322 9.053540 7.678187 10.235001 6.547982 11.595991 5.166119 12.802933 4.122660 14.153148 2.895905 2.201175 15.369549 3.860331 1.112663 9.121222 9.331582 7.592651 7.823927 10.165993 10.342542 6.623500 6.919131 11.651565 11.814779 5.046811 5.380327 12.891563 12.747221 14.329802 14.196685 2.110119 3.662370 2.507206 3.105869 15.484342 16.311978 15.361945 3.682511 4.774590 1.797701 0.000000 6.468275 0.989386 6.672236 4.499440 8.489463 7.084846 9.261173 6.601432 10.686211 5.300723 11.606665 5.358870 13.029479 3.279903 5.245058 14.028610 2.031347 5.855947 9.165590 8.529062 7.285455 6.461312 9.429043 8.792798 7.438904 6.684722 11.232092 10.707774 5.504466 4.438099 11.239618 11.746872 13.040982 13.478150 3.502233 3.530701 4.875035 6.171781 13.767684 15.028255 14.186875 2.436064 2.408480 6.628388 5.256735 0.000000 4.739285 6.388801 0.989812 3.841840 8.912244 7.695807 10.085470 6.590509 11.344663 5.498571 12.552372 4.510228 13.829845 4.347858 3.294513 15.052386 5.715341 2.026643 8.704342 9.360421 7.409966 8.150554 9.857470 10.431224 6.284904 7.162150 11.186561 11.704478 5.128435 6.128375 12.832968 12.366879 14.124648 13.699217 3.819660 4.701752 4.141416 3.558358 15.326605 15.953168 14.934326 5.765649 6.415955 2.399811 2.432456 7.305866 0.000000 0.8045930 0.0849060 0.0797017 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= 222 222 222 223 223 MxSgAt= 47 MxSgA2= 47. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F 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= 13861 NPrTT= 68361 LenC2= 10400 LenP2D= 32062. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 1.39D-03 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 223 223 223 223 223 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -829.656286102702 -829.653406831018 0.002879271685 -830.021745197254 -0.368338366236 -829.767936187912 0.253809009342 -830.148584172131 -0.380647984219 -830.184660604834 -0.036076432703 -830.186741276329 -0.002080671495 -830.186870365402 -0.000129089073 -830.186881648424 -0.000011283022 -830.187330720664 -0.000449072240 -830.187330899417 -0.000000178753 -830.187330949464 -0.000000050047 -830.187330982477 -0.000000033013 -830.187330987368 -0.000000004891 -830.187330987821 -0.000000000452 -830.187330987847 -0.000000000027 -830.187330988 16 8.270979607806e+02 -4.559703872856e+03 1.591085303012e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=411476733. IVT= 191432 IEndB= 191432 NGot= 939524096 MDV= 534873204 LenX= 534873204 LenY= 534816119 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= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.08959750e+00 1.11540002e+00 -2.55920448e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.003903237 -0.036248110 0.024659573 0.003987510 0.015776990 -0.026846745 -0.024654568 -0.012386749 0.004395283 0.000313219 0.001614093 0.002016693 0.003510614 0.003651476 -0.001900821 -0.000944490 -0.001567338 0.001252441 -0.000347199 -0.006261408 0.003547130 -0.000598843 0.001486375 -0.000893187 -0.006492022 0.001584007 -0.001234476 -0.000941284 -0.005058648 -0.000631076 0.000423119 0.003018808 -0.001233651 -0.002398456 0.029729238 -0.016255149 0.005678429 -0.003924640 0.002024602 -0.009840607 -0.001304083 -0.004899513 -0.002917212 -0.008623579 0.005123704 -0.002450421 0.000869296 -0.000771907 0.001506049 -0.006301511 0.011554486 0.013811642 0.005392909 0.000830694 -0.000349064 -0.007603216 -0.002534700 -0.000740099 -0.002088689 0.007775712 0.000369513 0.002242699 -0.008473672 -0.000409607 0.008461953 0.002646486 0.000172072 0.002095394 -0.008087972 0.000002861 0.007964047 0.002643234 0.001739366 -0.005592984 -0.000835206 0.000670378 -0.002452630 0.005659849 0.000668357 -0.007966381 -0.002558193 0.000713934 -0.002213402 0.008113444 -0.000721626 0.005434633 -0.007974992 -0.000756147 0.010007732 0.000123339 0.000052776 0.008243809 0.002668211 -0.000117850 0.002312274 -0.008409571 0.000841426 -0.002922715 0.007989592 0.000216938 -0.008173360 -0.002307842 0.006519939 0.001258097 -0.000701509 -0.005223054 0.002716783 -0.003199433 0.005901906 0.004103259 -0.000566763 -0.001096101 -0.005220572 0.003378843 -0.000768414 0.007134859 0.002580974 -0.007309676 -0.001899880 0.001167521 -0.001287885 0.002238627 -0.007257896 0.007236257 -0.009386988 0.008883041 -0.010318481 -0.008095270 0.006136012 0.014323495 0.001982653 0.005757201 0.006216349 0.012864207 -0.006813175 0.001215969 0.016042433 0.005197293 0.000687753 -0.012934496 -0.011737910 0.036248110 0.007866954 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -830.205931341426 -830.205939208220 -0.000007866794 -830.205939189521 0.000000018700 -830.205939257613 -0.000000068092 -830.205939280887 -0.000000023274 -830.205939285178 -0.000000004291 -830.205939285316 -0.000000000138 -830.205939285316 0.000000000000 -830.205939285 8 8.259382432521e+02 -4.518235426294e+03 1.571047493331e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=411476733. IVT= 191432 IEndB= 191432 NGot= 939524096 MDV= 534873204 LenX= 534873204 LenY= 534816119 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= 28441 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 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 -18.770211 -18.760660 -18.715192 -14.022566 -9.984157 -9.954713 -9.952103 -9.934702 -9.926957 -9.897359 -9.882196 -9.880478 -9.879317 -9.879093 -9.878860 -9.878325 -9.877996 -9.874548 -0.936368 -0.931725 -0.925892 -0.844304 -0.724641 -0.711404 -0.698172 -0.684761 -0.669774 -0.645504 -0.605911 -0.580625 -0.570850 -0.543698 -0.514121 -0.504861 -0.501850 -0.490167 -0.473103 -0.460106 -0.434859 -0.422913 -0.420977 -0.412522 -0.410382 -0.397123 -0.385544 -0.380788 -0.373088 -0.360824 -0.357707 -0.355588 -0.345511 -0.341224 -0.328525 -0.326924 -0.323578 -0.312522 -0.303543 -0.297595 -0.292402 -0.291342 -0.286333 -0.279959 -0.277160 -0.273588 -0.270041 -0.266150 -0.264780 -0.250799 -0.229788 -0.221473 -0.193717 -0.186555 -0.009449 0.022462 0.036425 0.072449 0.082766 0.090726 0.092962 0.095186 0.097911 0.105851 0.106667 0.114047 0.119496 0.124243 0.131548 0.133843 0.142182 0.146121 0.153627 0.155710 0.158938 0.160384 0.165698 0.167898 0.171961 0.179050 0.180588 0.183342 0.185582 0.192092 0.196592 0.198959 0.201964 0.202886 0.206146 0.212794 0.217507 0.224406 0.232910 0.234596 0.244136 0.245200 0.247950 0.249384 0.261615 0.265077 0.269504 0.283703 0.284508 0.289499 0.303017 0.304437 0.311208 0.314671 0.316259 0.318525 0.325778 0.336892 0.340992 0.348334 0.351487 0.357407 0.365859 0.380818 0.383892 0.388756 0.397556 0.406916 0.413459 0.421199 0.429783 0.439154 0.446878 0.456348 0.469501 0.487275 0.493230 0.496573 0.506487 0.520247 0.525822 0.532294 0.543786 0.547414 0.555621 0.560031 0.596661 0.610558 0.637219 0.658581 0.677787 0.686528 0.721757 0.736829 0.762493 0.779270 0.825379 0.845307 0.847563 0.856372 0.866275 0.874516 0.891419 0.894483 0.904198 0.920099 0.937320 0.947402 0.960710 0.968529 0.978854 0.983742 0.987312 0.990018 1.003085 1.021007 1.024258 1.046381 1.053020 1.073699 1.086208 1.092926 1.096499 1.104655 1.120887 1.128056 1.133833 1.140784 1.152883 1.167120 1.172061 1.180577 1.187790 1.192939 1.202512 1.215179 1.240813 1.275141 1.292366 1.318972 1.384460 1.427316 1.452927 1.512706 1.573231 1.632890 1.655023 1.713061 22.440584 22.481713 22.496559 22.515387 22.564912 22.594158 22.597942 22.624627 22.636146 22.653610 22.674837 22.692749 22.700910 22.703654 31.526804 41.463545 41.472104 41.576485 29.119233 29.119195 29.117628 22.046677 15.958197 15.960121 15.960293 15.957251 15.957341 15.955969 15.958930 15.958146 15.958455 15.958433 15.957785 15.957962 15.957622 15.957737 2.512721 2.439663 2.543494 2.089448 1.326441 1.363312 1.517699 1.488065 1.594934 1.440152 1.466947 1.584374 1.573565 1.534267 1.379840 1.164440 1.245843 1.366071 1.470187 1.418811 1.341169 0.883090 1.440608 0.990430 1.162562 1.175432 1.198863 1.223121 1.066791 1.256429 1.063145 1.424261 1.258645 1.474816 1.197378 1.174445 1.390365 1.573531 1.437206 1.406869 1.787562 1.317155 1.491572 2.063871 1.213875 1.107142 1.173454 1.044884 0.998547 1.554156 2.168848 2.169027 2.050385 2.352236 2.098115 1.479424 1.457736 1.226227 1.245404 1.018236 1.254025 0.993029 1.098578 1.260786 1.351695 1.199674 1.730584 1.077596 1.374610 1.196868 1.346689 1.237435 0.909639 1.513184 1.304322 1.249454 1.420813 1.119498 1.228624 1.284345 1.358011 0.937127 1.131929 1.123726 1.404223 1.479572 1.264641 1.107142 1.285398 1.350026 1.382688 1.551353 1.271755 1.518222 1.411379 1.597582 1.621221 1.614341 1.283472 1.800846 1.348461 1.286829 1.539424 1.460327 1.384279 1.453920 1.548193 1.055705 1.234080 1.587203 1.571909 1.767422 1.885717 1.629277 1.626361 1.758526 1.847273 1.867888 2.127648 1.742581 1.649478 1.873936 1.966774 2.352368 2.307036 1.849250 2.088589 2.369389 2.362571 1.885795 2.068897 2.381976 2.768963 2.029261 2.661967 2.816997 1.478266 1.953795 1.494476 1.844454 1.946916 2.097235 2.329784 2.494111 2.308890 2.365038 2.354285 2.312561 2.606552 2.387446 2.757296 3.069776 2.606331 2.955567 2.636032 3.170887 3.040622 2.964890 2.953317 2.815232 3.073636 2.982067 3.072533 2.820073 2.690875 3.036794 2.761206 2.948659 2.773342 3.046310 3.055793 2.557685 2.581958 2.634717 2.594862 2.630280 2.598449 2.583736 2.679823 2.718432 2.637511 2.666725 2.710938 2.590694 2.565519 2.683604 2.664420 2.618079 2.710277 2.764647 2.651607 2.962348 2.807862 2.852761 2.813006 3.128452 3.220717 3.316259 3.095354 4.503266 4.562791 5.090512 57.408604 57.407209 57.403149 57.414812 57.415487 57.395381 57.395853 57.404958 57.392049 57.395465 57.383587 57.378443 57.370805 57.377716 80.072285 105.853048 105.853139 105.844997 8.259382432521D+02 PT4120.800S Sun Jun 4 08:09:59 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 47 O O O N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.227799 -0.426398 -0.411312 -0.138391 -0.393208 -0.383228 -0.395931 -0.395644 -0.383226 -0.531694 -0.357633 0.243607 -0.370954 -0.385467 -0.404507 -0.698611 -0.347401 -0.306756 0.202471 0.199320 0.192707 0.187745 0.200084 0.196503 0.226332 0.216582 0.196951 0.194275 0.225422 0.220706 0.186914 0.190757 0.198003 0.199388 0.234218 0.246874 0.205710 0.269090 0.210959 0.217309 0.211236 0.197176 0.209536 0.197198 0.184788 0.350833 0.345466 0.00000 -9.95471 -9.95210 -9.93470 -9.92696 -9.89736 -9.88220 -9.88048 -9.87932 -9.87909 -9.87886 -9.87833 -9.87800 -9.87455 -0.93637 -0.93172 -0.92589 -0.84430 -0.72464 -0.71140 -0.69817 -0.68476 -0.66977 -0.64550 -0.60591 -0.58063 -0.57085 -0.54370 -0.51412 -0.50486 -0.50185 -0.49017 -0.47310 -0.46011 -0.43486 -0.42291 -0.42098 -0.41252 -0.41038 -0.39712 -0.38554 -0.38079 -0.37309 -0.36082 -0.35771 -0.35559 -0.34551 -0.34122 -0.32852 -0.32692 -0.32358 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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 47 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 1 O 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11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 O O O N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.285844 -0.445975 -0.440815 -0.150095 -0.384061 -0.371701 -0.380778 -0.387778 -0.372766 -0.532261 -0.353183 0.259354 -0.356771 -0.370938 -0.361337 -0.697127 -0.325485 -0.314916 0.196865 0.193591 0.187721 0.183862 0.191106 0.189319 0.230950 0.207245 0.190445 0.189264 0.236584 0.220422 0.186637 0.187440 0.194716 0.195280 0.232397 0.260424 0.193096 0.282907 0.209124 0.214691 0.209617 0.199000 0.202565 0.203377 0.186301 0.349633 0.347897 0.00000 1.21400310e+00 1.25579602e+00 -1.01762138e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.0857 3.1919 -0.2587 4.4471 -84.9242 -114.8555 -111.7420 4.0912 -1.0322 12.8207 18.9164 -11.0149 -7.9014 4.0912 -1.0322 12.8207 316.3863 35.0972 -7.3862 37.0761 -37.0556 -6.2535 40.0861 -7.8475 17.2997 47.1469 -14852.6451 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0.000010081 0.000017780 -0.000010518 -0.000014924 230.15469999999988 AuxInfo=1/0/N:16,13,11,9,7,5,6,8,10,14,15,17,18,12,4,2,3,1/E:(10,11)(12,13)(16,17)/CRV:14.3,18.1/rA:47O1OONCCCCCCCC3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s9;s1s4s10;s11;s4;s4;s13;s2s14;s3s15;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s18;s18;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2133 CBGUSER 000061081 EM64L-G09RevD.01 4-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C14H29NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 230.15469999999988 0 1 AuxInfo=1/0/N:16,13,11,9,7,5,6,8,10,14,15,17,18,12,4,2,3,1/E:(10,11)(12,13)(16,17)/CRV:14.3,18.1/rA:47O1OONCCCCCCCC3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s9;s1s4s10;s11;s4;s4;s13;s2s14;s3s15;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s18;s18;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2525.inp" -scrdir="/scratch/" chk=000061081-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 000061081 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000103 0.000024 0.073595 0.025180 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.225476e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1291.0437554270 238 548 238 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 47 47 47 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 230.15469999999988 AuxInfo=1/0/N:16,13,11,9,7,5,6,8,10,14,15,17,18,12,4,2,3,1/E:(10,11)(12,13)(16,17)/CRV:14.3,18.1/rA:47O1OONCCCCCCCC3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s9;s1s4s10;s11;s4;s4;s13;s2s14;s3s15;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s18;s18;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.817896 0.000000 3.785608 5.769549 0.000000 2.329911 3.732969 2.901618 0.000000 5.241526 8.045009 8.098596 6.391129 0.000000 4.341454 6.579863 6.877858 5.069334 1.545333 0.000000 6.713111 8.862865 9.321207 7.651067 1.545177 2.582964 0.000000 2.812282 6.038421 5.705738 3.841024 2.575299 1.544330 3.960608 0.000000 7.769594 10.322954 10.579283 8.963701 2.582329 3.965924 1.545408 5.157563 0.000000 2.453145 4.637800 4.604995 2.509631 3.947175 2.563417 5.146380 1.541310 6.493042 0.000000 9.199178 11.277229 11.824434 10.233879 3.966103 5.166434 2.583471 6.506404 1.545410 7.729850 0.000000 1.270448 4.658582 3.538515 1.401025 5.132654 3.933959 6.479083 2.557883 7.714534 1.537900 9.045940 0.000000 10.324541 12.721253 13.098070 11.541617 5.165429 6.513136 3.966936 7.740599 2.583112 9.060636 1.545916 10.297278 0.000000 3.688160 2.398976 3.581629 1.471975 6.811728 5.343690 7.874994 4.444173 9.300974 2.922806 10.432471 2.531305 11.831894 0.000000 2.770408 4.539965 2.423291 1.477616 7.601631 6.382014 8.942982 5.026934 10.183232 3.869228 11.514064 2.470654 12.765712 2.531654 0.000000 11.722127 13.745813 14.350103 12.810654 6.507509 7.743523 5.160559 9.067678 3.961885 10.306939 2.577090 11.614198 1.544139 12.993357 14.083688 0.000000 4.472679 1.470562 4.949001 2.502931 7.251837 5.841294 8.266389 5.032078 9.664024 3.656311 10.766038 3.401962 12.149457 1.541198 3.335592 13.290831 0.000000 3.911273 5.050925 1.466085 2.530969 8.596347 7.321445 9.868703 6.064000 11.153152 4.830491 12.431107 3.584533 13.719343 3.123220 1.535725 14.994591 4.180666 0.000000 5.125835 8.643219 7.932352 6.554832 1.109898 2.178714 2.180091 2.787503 2.817476 4.234186 4.254157 5.224222 5.288283 7.150809 7.644803 6.687798 7.760794 8.562699 0.000000 5.273979 8.178897 8.488416 6.550592 1.110163 2.179400 2.180903 2.814161 2.806046 4.235336 4.254718 5.276253 5.279744 7.042645 7.698324 6.688047 7.298855 8.838980 1.774927 0.000000 4.721265 6.686483 6.684690 5.231896 2.178715 1.110788 2.798040 2.181637 4.247868 2.806749 5.270302 4.208861 6.684209 5.388511 6.561724 7.808142 6.088967 7.294607 2.542956 3.094216 0.000000 4.847687 6.068404 7.313908 5.201843 2.178512 1.111051 2.820189 2.187215 4.254618 2.786177 5.293855 4.244415 6.695751 5.228439 6.595924 7.831837 5.473004 7.592756 3.093594 2.524274 1.776905 0.000000 6.952565 8.953663 9.168561 7.755861 2.179685 2.817611 1.110383 4.245138 2.179863 5.270987 2.806436 6.643131 4.252567 7.907930 9.064605 5.272226 8.449833 9.840383 2.529714 3.095960 2.575045 3.160237 0.000000 7.058740 8.487508 9.643968 7.741373 2.181146 2.807094 1.110506 4.256539 2.179949 5.260464 2.817196 6.675820 4.256497 7.795118 9.100888 5.283375 8.012108 10.071498 3.096368 2.543409 3.105992 2.587517 1.776051 0.000000 2.611192 6.799681 5.448930 4.100791 2.829954 2.188138 4.260945 1.105349 5.298634 2.169942 6.698147 2.740332 7.840085 4.932484 5.088700 9.210059 5.732797 6.003290 2.587550 3.174923 2.534747 3.105157 4.435782 4.799820 0.000000 2.831413 6.243531 6.223856 4.093514 2.801395 2.186568 4.257963 1.107269 5.275514 2.174250 6.694883 2.815778 7.821569 4.799722 5.156232 9.206598 5.120253 6.386748 3.090252 2.584543 3.100704 2.562412 4.787383 4.475175 1.763897 0.000000 7.687696 10.797956 10.455759 9.080904 2.804597 4.252888 2.179752 5.263718 1.110263 6.671542 2.179892 7.774080 2.813782 9.554121 10.214214 4.250813 10.051570 11.128569 2.582934 3.115306 4.451562 4.788009 2.539679 3.095314 5.170367 5.426644 0.000000 7.797684 10.419156 10.884800 9.078517 2.816157 4.252900 2.179911 5.284050 1.110357 6.672055 2.180389 7.813252 2.809262 9.468183 10.257890 4.250877 9.693570 11.343776 3.152727 2.582919 4.781978 4.435291 3.095356 2.530866 5.498423 5.167155 1.775670 0.000000 3.116180 4.728769 4.348626 2.825239 4.227397 2.768981 5.238400 2.179784 6.658949 1.110325 7.782623 2.162937 9.173586 2.970597 4.177798 10.339646 3.994122 4.813236 4.444241 4.762684 2.552196 3.062315 5.127075 5.391346 2.552615 3.091878 6.802721 7.010526 0.000000 3.228056 3.891472 5.238063 2.750908 4.245288 2.819115 5.292886 2.180751 6.687405 1.108460 7.838148 2.188847 9.208719 2.716105 4.186266 10.395551 3.024209 5.223554 4.777068 4.414418 3.178469 2.584996 5.498738 5.172362 3.087836 2.516525 7.036790 6.792156 1.773122 0.000000 9.460131 10.987151 12.082418 10.305567 4.258284 5.284368 2.811607 6.695098 2.181498 7.809538 1.110438 9.192408 2.179726 10.374984 11.641868 2.805004 10.576053 12.595931 4.792169 4.459160 5.438991 5.176179 3.124009 2.588708 7.057253 6.842065 3.096497 2.539608 7.887290 7.760846 0.000000 9.371990 11.353728 11.701662 10.312089 4.253117 5.288983 2.816016 6.682365 2.180897 7.813714 1.110387 9.162820 2.179621 10.459165 11.607183 2.801118 10.910775 12.406763 4.439027 4.788121 5.156888 5.487029 2.581873 3.148913 6.807136 7.042270 2.533716 3.096436 7.708755 7.981063 1.775950 0.000000 10.344441 12.793640 13.344116 11.627936 5.284252 6.688500 4.251203 7.823149 2.810779 9.186542 2.178088 10.368991 1.109295 11.959556 12.822876 2.182209 12.168056 13.872315 5.474235 5.162905 7.032407 6.807296 4.783673 4.441024 7.975462 7.746835 3.139021 2.580048 9.428491 9.280814 2.531717 3.093289 0.000000 10.259092 13.107325 12.996797 11.629902 5.276023 6.688869 4.251517 7.808123 2.806524 9.186534 2.177960 10.338634 1.109251 12.029553 12.787199 2.182088 12.456904 13.696974 5.163287 5.444622 6.814161 7.043763 4.447327 4.787460 7.750569 7.919433 2.580398 3.124597 9.276760 9.462462 3.093275 2.534670 1.774457 0.000000 4.413333 2.569528 3.238953 2.116098 7.782738 6.297980 8.815200 5.415004 10.260573 3.886220 11.362854 3.365741 12.781179 1.104043 2.641733 13.916740 2.157588 2.679420 8.066219 8.075708 6.222443 6.220868 8.763114 8.756093 5.794681 5.834788 10.480616 10.481473 3.738190 3.775029 11.318965 11.324167 12.954944 12.956586 0.000000 3.958548 2.627132 3.986146 2.130939 6.204569 4.679518 7.132575 4.037503 8.610178 2.517052 9.654629 2.702971 11.097089 1.100837 3.415812 12.195300 2.167021 3.887621 6.589250 6.563480 4.578205 4.532238 7.071667 7.030436 4.585018 4.583630 8.895372 8.868080 2.267370 2.273871 9.580682 9.612321 11.293817 11.318045 1.765773 0.000000 3.500661 4.326537 3.378848 2.137187 8.242183 7.027643 9.581613 5.686173 10.815947 4.525883 12.148146 3.199346 13.394349 2.834137 1.110167 14.714579 3.125230 2.155883 8.375836 8.227917 7.309076 7.110516 9.784331 9.648929 5.878360 5.655891 10.915622 10.806090 4.960079 4.618121 12.206924 12.307743 13.383579 13.471286 2.905277 3.878698 0.000000 2.204069 5.503437 2.676842 2.072402 7.379575 6.321931 8.806397 4.853602 9.935729 3.981733 11.335016 2.449354 12.502751 3.419320 1.102960 13.878321 4.196536 2.170246 7.299719 7.419281 6.574159 6.674672 8.977925 9.069458 4.736165 4.886875 9.873583 9.970033 4.405176 4.485300 11.546129 11.465796 12.528400 12.449761 3.675135 4.172893 1.794155 0.000000 11.965632 13.550543 14.602949 12.908315 6.727424 7.862852 5.318006 9.242915 4.285313 10.407222 2.842994 11.768083 2.198080 12.988709 14.227999 1.106593 13.178609 15.171571 7.077540 6.855830 7.963620 7.793940 5.487688 5.206564 9.511818 9.351729 4.815846 4.477265 10.459597 10.378390 2.617902 3.160907 2.549022 3.108394 13.922601 12.178690 14.802771 14.089680 0.000000 12.527542 14.754911 15.246450 13.723761 7.362687 8.674054 6.100847 9.937178 4.782170 11.232199 3.540910 12.492873 2.205309 13.965391 14.962452 1.105720 14.256086 15.897332 7.469032 7.464185 8.781755 8.798418 6.264111 6.271390 10.031085 10.018551 4.941079 4.938534 11.303258 11.346699 3.820929 3.818786 2.530630 2.531629 14.902470 13.195081 15.590024 14.706139 1.787539 0.000000 11.892330 13.850784 14.285571 12.911426 6.721924 7.864538 5.319625 9.231227 4.283258 10.408584 2.844210 11.742345 2.197919 13.055205 14.196835 1.106573 13.449025 15.011710 6.839088 7.072427 7.771979 8.004142 5.196980 5.508492 9.323791 9.496961 4.469923 4.814008 10.323748 10.543652 3.169075 2.615108 3.108342 2.547445 13.925828 12.203063 14.883783 14.020334 1.785596 1.787457 0.000000 4.643752 2.138758 5.017355 2.741708 8.007009 6.663847 9.116139 5.691489 10.458750 4.382357 11.625874 3.781814 12.964423 2.187615 3.081798 14.155452 1.110742 3.975628 8.461631 7.960260 6.987663 6.351692 9.359645 8.895321 6.311010 5.640983 10.809221 10.418272 4.828125 3.865891 11.458631 11.820279 12.927223 13.245271 2.530750 3.090533 2.518422 3.939644 14.059089 15.092350 14.355365 0.000000 4.275970 2.141520 5.565846 2.799360 6.485045 5.155672 7.487769 4.419979 8.838275 3.243705 9.945434 3.253703 11.295732 2.187679 3.827723 12.447318 1.110515 4.916948 7.078611 6.430031 5.559299 4.689874 7.779369 7.179464 5.250331 4.365502 9.280939 8.791550 3.800736 2.414217 9.720337 10.170419 11.254214 11.641830 3.083714 2.509179 3.665569 4.478750 12.308908 13.393089 12.668002 1.802960 0.000000 4.512321 5.899208 2.142634 3.452607 9.464955 8.258214 10.792796 6.924789 12.024199 5.784687 13.346215 4.423616 14.591238 4.132158 2.147929 15.903427 5.010447 1.111865 9.374898 9.649540 8.280027 8.562983 10.799071 11.029519 6.792021 7.154657 11.953731 12.173707 5.845046 6.195146 13.542268 13.348668 14.712649 14.530546 3.668867 4.966533 2.444371 2.464006 16.107834 16.778910 15.941818 4.604116 5.745512 0.000000 4.704559 4.444540 2.132935 2.861322 9.053540 7.678187 10.235001 6.547981 11.595990 5.166118 12.802933 4.122659 14.153148 2.895905 2.201175 15.369549 3.860331 1.112663 9.121222 9.331582 7.592651 7.823927 10.165993 10.342542 6.623500 6.919131 11.651565 11.814779 5.046810 5.380327 12.891563 12.747222 14.329801 14.196684 2.110118 3.662370 2.507206 3.105868 15.484343 16.311978 15.361945 3.682510 4.774590 1.797702 0.000000 6.468275 0.989386 6.672236 4.499441 8.489463 7.084846 9.261172 6.601432 10.686211 5.300724 11.606665 5.358871 13.029479 3.279904 5.245059 14.028610 2.031348 5.855948 9.165590 8.529062 7.285455 6.461312 9.429043 8.792798 7.438904 6.684722 11.232092 10.707774 5.504466 4.438099 11.239618 11.746872 13.040982 13.478149 3.502233 3.530700 4.875036 6.171782 13.767684 15.028255 14.186874 2.436065 2.408480 6.628388 5.256735 0.000000 4.739284 6.388802 0.989812 3.841839 8.912244 7.695806 10.085470 6.590508 11.344663 5.498570 12.552372 4.510228 13.829845 4.347858 3.294513 15.052386 5.715341 2.026643 8.704342 9.360421 7.409966 8.150554 9.857470 10.431224 6.284904 7.162150 11.186560 11.704478 5.128435 6.128376 12.832968 12.366880 14.124648 13.699217 3.819660 4.701752 4.141416 3.558357 15.326606 15.953169 14.934325 5.765648 6.415955 2.399811 2.432456 7.305866 0.000000 C14H29NO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 230.15469999999988 AuxInfo=1/0/N:16,13,11,9,7,5,6,8,10,14,15,17,18,12,4,2,3,1/E:(10,11)(12,13)(16,17)/CRV:14.3,18.1/rA:47O1OONCCCCCCCC3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s9;s1s4s10;s11;s4;s4;s13;s2s14;s3s15;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s18;s18;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8045929 0.0849060 0.0797017 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= 13861 NPrTT= 68361 LenC2= 10400 LenP2D= 32062. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 1.39D-03 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 222 223 223 223 223 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -829.707469337280 -829.672743886448 0.034725450832 -830.032020154369 -0.359276267921 -829.735913554276 0.296106600093 -830.158884767676 -0.422971213399 -830.203308043826 -0.044423276150 -830.205725400145 -0.002417356319 -830.205917584604 -0.000192184459 -830.205935141071 -0.000017556468 -830.205924431680 0.000010709392 -830.205924550706 -0.000000119026 -830.205924691187 -0.000000140481 -830.205924722155 -0.000000030968 -830.205924725075 -0.000000002920 -830.205924725173 -0.000000000097 -830.205924725302 -0.000000000130 -830.205924725309 -0.000000000007 -830.205924725 17 8.259382922709e+02 -4.518235476123e+03 1.571047503699e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=411477613. IVT= 192312 IEndB= 192312 NGot= 4160749568 MDV= 3756097796 LenX= 3756097796 LenY= 3756040711 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= 28441 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= 47. Will process 48 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 4160748856 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=411299057. 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= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 1.20D-14 1.00D-09 XBig12= 1.64D+02 5.19D+00. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 1.20D-14 1.00D-09 XBig12= 3.06D+01 1.90D+00. 141 vectors produced by pass 2 Test12= 1.20D-14 1.00D-09 XBig12= 6.16D-02 1.71D-02. 139 vectors produced by pass 3 Test12= 1.20D-14 1.00D-09 XBig12= 3.05D-05 3.94D-04. 57 vectors produced by pass 4 Test12= 1.20D-14 1.00D-09 XBig12= 1.13D-09 2.83D-06. 3 vectors produced by pass 5 Test12= 1.20D-14 1.00D-09 XBig12= 7.81D-14 1.97D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 622 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 172.44 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 218.443 -2.818 159.208 -1.989 4.234 139.654 268.377 -17.460 271.933 -7.800 17.553 243.435 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2096.699S Sun Jun 4 08:15:04 2017 -18.77021 -18.76065 -18.71519 -14.02257 -9.98416 -9.95471 -9.95210 -9.93471 -9.92696 -9.89736 -9.88220 -9.88048 -9.87932 -9.87909 -9.87886 -9.87833 -9.87800 -9.87455 -0.93637 -0.93172 -0.92589 -0.84431 -0.72464 -0.71140 -0.69817 -0.68476 -0.66977 -0.64550 -0.60591 -0.58063 -0.57085 -0.54370 -0.51412 -0.50486 -0.50185 -0.49017 -0.47310 -0.46010 -0.43486 -0.42291 -0.42098 -0.41252 -0.41038 -0.39712 -0.38554 -0.38079 -0.37309 -0.36082 -0.35771 -0.35559 -0.34551 -0.34122 -0.32853 -0.32692 -0.32358 -0.31252 -0.30354 -0.29760 -0.29240 -0.29134 -0.28633 -0.27996 -0.27716 -0.27359 -0.27004 -0.26615 -0.26478 -0.25080 -0.22979 -0.22147 -0.19372 -0.18655 -0.00945 0.02246 0.03643 0.07245 0.08277 0.09073 0.09296 0.09519 0.09791 0.10586 0.10667 0.11405 0.11949 0.12424 0.13155 0.13384 0.14219 0.14612 0.15363 0.15571 0.15894 0.16038 0.16570 0.16790 0.17196 0.17905 0.18060 0.18334 0.18558 0.19209 0.19659 0.19896 0.20196 0.20289 0.20615 0.21279 0.21751 0.22441 0.23291 0.23460 0.24414 0.24520 0.24795 0.24939 0.26163 0.26508 0.26951 0.28370 0.28451 0.28951 0.30301 0.30444 0.31121 0.31467 0.31626 0.31852 0.32577 0.33690 0.34099 0.34833 0.35148 0.35741 0.36587 0.38082 0.38389 0.38876 0.39756 0.40693 0.41346 0.42120 0.42979 0.43916 0.44689 0.45635 0.46950 0.48728 0.49323 0.49658 0.50649 0.52024 0.52583 0.53229 0.54379 0.54742 0.55562 0.56003 0.59666 0.61056 0.63722 0.65859 0.67779 0.68652 0.72175 0.73683 0.76249 0.77927 0.82537 0.84530 0.84755 0.85637 0.86627 0.87452 0.89142 0.89448 0.90420 0.92010 0.93732 0.94740 0.96071 0.96854 0.97885 0.98374 0.98731 0.99002 1.00308 1.02101 1.02426 1.04639 1.05302 1.07370 1.08621 1.09293 1.09650 1.10465 1.12088 1.12806 1.13383 1.14078 1.15288 1.16712 1.17206 1.18058 1.18779 1.19294 1.20251 1.21518 1.24081 1.27514 1.29237 1.31898 1.38446 1.42733 1.45293 1.51270 1.57323 1.63289 1.65502 1.71307 22.44058 22.48171 22.49656 22.51539 22.56491 22.59416 22.59794 22.62463 22.63615 22.65361 22.67484 22.69275 22.70091 22.70365 31.52680 41.46355 41.47211 41.57649 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 O O O N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.285876 -0.445975 -0.440827 -0.150212 -0.384054 -0.371754 -0.380807 -0.387781 -0.372755 -0.532283 -0.353192 0.259441 -0.356765 -0.370823 -0.361186 -0.697123 -0.325530 -0.314952 0.196869 0.193595 0.187738 0.183880 0.191115 0.189329 0.230953 0.207247 0.190444 0.189263 0.236584 0.220425 0.186639 0.187442 0.194715 0.195278 0.232380 0.260404 0.193064 0.282875 0.209123 0.214691 0.209616 0.199008 0.202574 0.203380 0.186299 0.349634 0.347891 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 O O O N C C C C C C C C C C C C C C -0.285876 -0.096342 -0.092935 -0.150212 0.006411 -0.000136 -0.000364 0.050418 0.006952 -0.075273 0.020889 0.259441 0.033228 0.121962 0.114753 -0.063694 0.076053 0.074727 0.00000 -1.21340380e+00 1.25336229e+00 1.34346538e-01 2.18443075e+02 -2.81797746e+00 1.59208135e+02 -1.98935553e+00 4.23412165e+00 1.39653940e+02 -12.0975 -4.6877 -0.0012 0.0001 0.0012 5.3987 14.3987 19.5483 26.0541 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.1360 17.6492 26.0323 37.9081 50.1194 54.2799 65.8024 72.7046 83.0361 91.3019 94.2497 115.0786 125.0978 146.4837 150.9583 159.3694 168.7449 186.2172 228.2514 234.6566 246.6800 257.7066 297.6236 314.2517 332.9690 349.7704 392.8722 402.9026 425.3053 469.9862 486.4308 537.0871 578.3574 645.3927 723.3050 725.4370 737.5514 770.4158 780.3344 805.3087 823.1090 845.2457 882.1070 886.0921 889.0645 951.5732 976.0564 989.9387 990.8938 1002.2867 1014.2335 1018.6687 1033.5861 1041.8641 1057.1146 1059.9266 1074.1094 1079.2215 1085.1092 1102.1962 1109.3768 1124.0211 1166.9545 1181.8880 1185.5718 1186.0332 1208.2339 1209.6573 1216.4971 1243.3913 1249.2086 1250.6616 1268.8324 1277.2307 1281.5907 1282.7673 1289.1182 1292.0535 1296.1740 1299.0533 1310.8802 1332.5250 1338.5763 1351.1196 1354.6845 1358.0215 1364.9192 1388.4171 1399.5919 1408.6368 1411.8798 1441.7251 1451.2483 1459.6480 1460.5053 1463.4895 1466.5337 1472.5273 1475.0370 1477.9191 1479.0007 1481.1321 1484.8531 1488.4104 1495.1079 1590.6549 2925.9591 2945.1449 2946.0361 2948.7248 2949.5900 2954.3892 2961.0521 2961.8026 2967.7328 2967.8495 2970.5194 2978.5070 2981.9230 2985.9697 2993.7814 2997.3093 2997.6114 3009.8123 3012.0540 3025.8442 3036.2541 3038.9824 3064.7173 3067.2089 3069.7340 3077.0309 3100.4334 3571.5005 3579.4918 4.6505 4.2053 4.4184 3.7770 1.7199 4.3784 4.2862 2.1772 3.1697 2.0632 3.9417 2.2118 2.0375 2.3681 2.0049 3.6215 2.9121 2.8340 1.8175 1.1037 1.8189 1.0937 2.4559 3.4511 3.6102 3.4009 2.7907 5.4959 3.0052 3.2481 2.9661 2.8843 2.6246 4.5199 1.0609 1.0781 1.1220 1.2099 3.2071 1.2644 1.2714 2.2725 1.9575 1.5755 1.9878 1.2570 4.1949 4.5031 3.0379 3.6867 1.3231 2.0025 3.3394 3.1634 1.8809 2.8481 2.6110 2.0621 2.2825 1.4213 1.8291 2.7362 1.3683 1.4512 1.3861 1.3761 1.2429 1.3131 1.4683 1.3335 1.7453 1.3228 1.3743 1.2021 1.2195 1.0710 1.1533 1.2348 1.1203 1.1146 1.3690 1.3677 1.3535 1.5823 1.6552 1.6582 1.4032 1.2175 1.8751 1.6229 1.5097 1.1022 1.0845 1.0744 1.0741 1.0658 1.0789 1.0796 1.0837 1.0423 1.0831 1.0778 1.0894 1.0922 1.0854 8.0264 1.0572 1.0589 1.0547 1.0587 1.0590 1.0594 1.0595 1.0595 1.0584 1.0756 1.0370 1.0956 1.0963 1.0976 1.0936 1.0826 1.0954 1.1009 1.0980 1.1046 1.0623 1.1045 1.1025 1.1008 1.0993 1.0937 1.1016 1.0666 1.0668 0.0005 0.0008 0.0018 0.0032 0.0025 0.0076 0.0109 0.0068 0.0129 0.0101 0.0206 0.0173 0.0188 0.0299 0.0269 0.0542 0.0489 0.0579 0.0558 0.0358 0.0652 0.0428 0.1282 0.2008 0.2358 0.2451 0.2538 0.5256 0.3203 0.4227 0.4135 0.4902 0.5173 1.1092 0.3270 0.3343 0.3596 0.4231 1.1506 0.4831 0.5075 0.9566 0.8974 0.7289 0.9257 0.6706 2.3546 2.6000 1.7574 2.1821 0.8019 1.2243 2.1019 2.0231 1.2384 1.8852 1.7748 1.4151 1.5834 1.0173 1.3263 2.0368 1.0978 1.1943 1.1479 1.1405 1.0690 1.1321 1.2802 1.2147 1.6047 1.2190 1.3036 1.1554 1.1801 1.0383 1.1292 1.2145 1.1090 1.1082 1.3860 1.4308 1.4289 1.7019 1.7897 1.8017 1.5403 1.3828 2.1641 1.8973 1.7731 1.3498 1.3458 1.3487 1.3499 1.3450 1.3671 1.3792 1.3893 1.3414 1.3959 1.3931 1.4151 1.4256 1.4295 11.9653 5.3325 5.4113 5.3933 5.4237 5.4282 5.4479 5.4730 5.4760 5.4923 5.5821 5.3911 5.7266 5.7434 5.7657 5.7750 5.7306 5.7990 5.8760 5.8691 5.9588 5.7702 6.0102 6.1013 6.1018 6.1031 6.1009 6.2392 8.0158 8.0530 0.8311 0.7435 0.6394 0.6550 0.2381 3.0697 2.0532 0.9087 5.9189 7.3469 4.2571 0.6177 3.2590 8.0949 0.0039 3.7167 12.3208 12.4381 64.3046 0.0380 52.2568 148.8452 19.1255 21.7909 1.2530 7.1624 5.2108 6.4402 8.4077 4.0290 4.2903 3.6321 15.6359 13.9541 17.5138 0.3614 4.1453 0.4298 10.5706 5.3187 1.6825 31.1343 2.2501 2.0718 2.6929 1.9860 107.3917 1.1770 2.7502 3.0186 1.2579 4.0492 49.4540 1.1928 14.3198 38.1813 1.2823 1.3108 7.8926 7.4277 9.9736 17.0435 46.6051 27.2278 10.7072 19.0862 29.5567 37.4728 3.5134 2.3688 15.9360 0.1149 24.1316 3.8077 10.5380 4.0950 10.1333 12.7193 0.1239 0.2209 5.6749 1.1327 0.8064 1.2270 0.5498 0.7266 15.7953 11.3436 76.1171 33.2792 21.5794 24.1810 27.9369 0.2307 0.2422 0.0884 0.4841 2.7564 6.5479 12.3302 1.7904 7.3766 4.3120 30.9913 13.0974 241.2893 63.3061 7.0358 49.4619 0.8262 2.2071 0.9694 21.2835 60.4302 145.9141 51.4065 35.3106 99.7261 1.6182 2.4502 6.9500 35.3865 51.8806 8.3461 7.7921 0.3337 35.7488 145.5812 62.6632 112.1420 56.1916 11.4741 22.8305 4.1953 4.4246 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.03 0.06 -0.02 -0.05 0.06 -0.10 0.26 -0.22 -0.04 -0.03 0.05 0.02 -0.03 0.05 -0.03 -0.02 0.07 -0.04 -0.02 0.02 -0.01 -0.03 0.08 -0.04 -0.03 -0.01 0.00 -0.02 0.08 -0.04 -0.02 -0.05 0.03 -0.02 0.06 -0.01 -0.03 -0.08 0.04 -0.03 0.07 -0.02 -0.03 0.02 0.09 -0.02 -0.12 0.07 -0.03 0.03 -0.06 0.13 -0.13 0.16 -0.05 0.05 -0.04 -0.01 0.05 -0.03 -0.03 0.07 -0.04 -0.01 0.07 -0.04 -0.04 0.02 -0.01 0.00 0.02 -0.01 -0.03 0.08 -0.04 -0.02 0.08 -0.04 -0.06 -0.01 -0.01 -0.01 0.00 0.00 -0.01 0.10 -0.04 -0.03 0.08 -0.06 0.01 -0.04 0.04 -0.04 -0.05 0.02 0.00 -0.06 0.04 -0.06 -0.08 0.03 -0.04 0.08 -0.03 -0.03 0.09 -0.02 -0.14 0.05 0.21 -0.04 0.07 -0.03 0.01 -0.12 0.08 -0.02 -0.14 0.08 -0.04 -0.13 0.07 -0.02 0.00 -0.06 -0.03 0.02 -0.05 0.07 -0.09 0.21 0.19 -0.18 0.32 -0.05 0.04 -0.12 0.36 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