Gaussian 09 GINC-KIMIK2133 CBGUSER 000002782 EM64L-G09RevD.01 13-Apr-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 305.67639999999983 0 1 AuxInfo=1/0/N:18,17,7,8,16,15,19,20,21,22,5,6,12,9,14,23,13,11,10,1,4,2,3/E:(3,4)(7,8)(9,10)(11,12)/CRV:1.3,2.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3,17.3,18.3,19.3,21.2/rA:43ClNNN2CCCCCC3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s2;s5;s6s7;s2;s3s4s9;s3;s3;s4s11;s12;s11;s13;s15;s16s17;s14;s14;s19;s20;s1s21s22;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s12;s12;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9875.inp" -scrdir="/scratch/" chk=000002782.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000002782 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 35 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 2 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 11 11 12 12 12 13 14 14 15 15 16 16 17 17 18 19 19 20 20 21 21 22 22 23 5 6 9 10 11 12 10 13 7 24 25 8 26 27 8 28 29 30 31 10 32 33 13 15 14 34 35 16 19 20 17 36 18 37 18 38 39 21 40 22 41 23 42 23 43 1.721 1.4627 1.4626 1.4553 1.3531 1.3713 1.4456 1.2987 1.3759 1.5216 1.0979 1.0946 1.5216 1.0976 1.0944 1.5256 1.0947 1.0964 1.0947 1.0964 1.5045 1.0903 1.0973 1.3922 1.3952 1.5049 1.0973 1.0935 1.4052 1.3883 1.3882 1.3989 1.0831 1.4005 1.0853 1.3968 1.0872 1.087 1.3949 1.0838 1.3947 1.0848 1.3948 1.087 1.3949 1.0871 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 6 10 10 11 10 2 2 2 7 7 24 2 2 2 8 8 26 5 5 5 8 8 28 6 6 6 7 7 30 2 2 2 10 10 32 3 3 4 3 3 13 3 3 3 14 14 34 4 4 11 12 12 19 11 11 17 13 13 18 15 15 18 16 16 17 14 14 21 14 14 22 19 19 23 20 20 23 1 1 21 2 2 2 3 3 3 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 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 6 9 9 11 12 12 13 7 24 25 24 25 25 8 26 27 26 27 27 8 28 29 28 29 29 7 30 31 30 31 31 10 32 33 32 33 33 4 9 9 13 15 15 14 34 35 34 35 35 11 16 16 19 20 20 17 36 36 18 37 37 18 38 38 17 39 39 21 40 40 22 41 41 23 42 42 23 43 43 21 22 22 105.0469 112.4463 112.4406 106.8122 127.2547 125.933 104.0828 102.9626 111.8256 113.183 109.5625 110.6041 108.5905 102.9234 111.9144 112.1687 109.6074 111.599 108.5618 105.1711 111.5087 110.8425 111.7207 109.7404 107.8733 105.1514 111.5302 110.8013 111.75 109.7542 107.8692 111.0872 108.8153 109.1969 113.3266 107.2163 107.0461 113.8838 121.1632 124.953 104.3892 132.2851 123.3257 111.4041 107.9739 110.4894 110.1868 112.1831 104.2931 110.8319 130.0024 119.1657 119.5343 119.5126 120.9531 116.7418 122.6156 120.6355 118.4966 121.0438 120.4596 121.2541 119.3233 119.4222 121.016 119.4277 119.5562 119.5206 121.9206 118.5457 119.5255 121.5429 118.9258 120.0001 119.2089 120.7904 119.9998 119.2002 120.7998 120.007 119.992 120.001 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 6 6 6 9 9 9 5 5 5 9 9 9 5 5 5 6 6 6 11 11 12 12 10 10 12 12 10 10 10 11 11 11 13 13 10 10 2 2 2 24 24 24 25 25 25 2 2 2 26 26 26 27 27 27 5 5 5 28 28 28 29 29 29 2 2 32 32 33 33 3 3 15 15 3 3 13 13 3 3 34 34 35 35 4 4 11 11 12 12 20 20 12 12 19 19 11 11 36 36 13 13 37 37 15 15 38 38 14 14 40 40 14 14 41 41 19 19 42 42 20 20 43 43 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 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 9 9 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 10 10 13 13 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 13 13 13 13 15 15 15 15 14 14 14 14 14 14 16 16 16 16 19 19 19 19 20 20 20 20 17 17 17 17 18 18 18 18 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 7 24 25 7 24 25 8 26 27 8 26 27 10 32 33 10 32 33 4 9 4 9 13 15 13 15 14 34 35 14 34 35 3 9 11 16 8 28 29 8 28 29 8 28 29 7 30 31 7 30 31 7 30 31 6 30 31 6 30 31 6 30 31 3 4 3 4 3 4 4 16 4 16 17 36 17 36 19 20 19 20 19 20 18 37 18 37 21 40 21 40 22 41 22 41 18 38 18 38 17 39 17 39 16 39 16 39 23 42 23 42 23 43 23 43 1 22 1 22 1 21 1 21 42.1331 -75.4029 161.5661 164.7307 47.1948 -75.8363 -42.2636 75.3443 -162.3508 -164.8649 -47.257 75.0479 61.6785 -63.7537 179.7234 -179.9934 54.5744 -61.9485 0.0305 179.9394 179.9913 -0.0997 -0.0216 179.9873 -179.9831 0.0258 -89.9672 148.9132 35.4409 89.9865 -31.1331 -144.6053 -0.0246 -179.9296 0.0096 -179.9969 -24.8802 -146.1457 93.6545 94.2417 -27.0238 -147.2236 -146.0855 92.649 -27.5508 25.2217 146.5223 -93.2966 -94.0027 27.2979 147.479 145.7008 -92.9987 27.1824 -0.2089 -121.3656 119.0112 120.9178 -0.2389 -119.8621 -119.4817 119.3616 -0.2616 -134.9053 44.9931 -12.0364 167.862 105.857 -74.2446 0.0078 -179.9865 180.0 0.0057 179.9903 0.9584 0.0006 -179.0314 90.0069 -90.0119 -150.1746 29.8065 -34.4541 145.527 -179.9999 -0.0107 -0.0069 179.9823 179.9982 1.3387 0.0173 -178.6423 -179.9953 -0.8843 -0.0144 179.0966 -0.0056 -179.7909 179.0468 -0.7385 0.0022 179.9537 -179.9872 -0.0356 0.0043 -179.9472 179.7893 -0.1622 -0.0105 -179.7368 178.6943 -1.032 0.0047 179.832 -179.1297 0.6976 179.9314 0.001 -0.3467 179.7229 -179.9284 0.0019 0.247 -179.8226 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 258 258 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 43 43 43 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 16653 NPrTT= 83978 LenC2= 14327 LenP2D= 45011. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 6.04D-04 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 Using GEDIIS/GDIIS optimizer. local minimum Step number 25 out of a maximum of 258 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00036 0.00137 0.00316 0.00617 0.00742 0.01017 0.01443 0.01622 0.01764 0.01819 0.01998 0.02052 0.02083 0.02107 0.02112 0.02119 0.02125 0.02148 0.02159 0.02160 0.02163 0.02180 0.02211 0.02220 0.02270 0.02288 0.02601 0.02737 0.03356 0.03561 0.04579 0.04991 0.05065 0.05192 0.05603 0.06022 0.06065 0.06191 0.06259 0.06476 0.06617 0.07136 0.07211 0.08286 0.08318 0.09254 0.09671 0.10391 0.10639 0.11483 0.13372 0.13950 0.15066 0.15753 0.15927 0.15985 0.16000 0.16004 0.16021 0.16055 0.16083 0.19259 0.20070 0.20722 0.22009 0.22023 0.22179 0.22654 0.23443 0.23981 0.24387 0.24800 0.25115 0.25886 0.26801 0.27243 0.28280 0.28593 0.28977 0.29490 0.30356 0.32858 0.33739 0.33812 0.33986 0.34008 0.34080 0.34089 0.34134 0.34244 0.34286 0.34304 0.34417 0.34636 0.34704 0.35015 0.35142 0.35160 0.35172 0.35254 0.35334 0.35410 0.35641 0.35719 0.35862 0.38877 0.39936 0.41727 0.41774 0.42580 0.43298 0.44482 0.45441 0.45825 0.46123 0.46486 0.46555 0.46748 0.47663 0.49430 0.51341 0.51648 0.62471 RFO step: Lambda=-1.23408491D-08. 1 2 0.00125637 0.00000083 0.00000041 0.00000006 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 3.44657 2.81140 2.80837 2.76449 2.67536 2.66086 2.77246 2.53725 2.67267 2.92421 2.12132 2.07893 2.93444 2.12142 2.08871 2.96289 2.08634 2.08449 2.08653 2.08448 2.85485 2.13581 2.09590 2.71205 2.66469 2.89258 2.09105 2.09036 2.66917 2.67679 2.67673 2.66905 2.07078 2.66626 2.06780 2.69407 2.07046 2.07003 2.66977 2.07307 2.66959 2.06935 2.66064 2.06694 2.66084 2.06697 1.83762 2.03119 1.97960 1.86627 2.21691 2.19983 1.84032 1.79642 1.93792 1.91737 1.92562 1.99054 1.89506 1.81257 1.94633 1.93106 1.91764 1.97491 1.88209 1.83023 1.94638 1.91792 1.96314 1.92319 1.88306 1.82908 1.93782 1.93164 1.95954 1.92698 1.87952 1.99650 1.95167 1.88736 1.88510 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2.85491 2.13582 2.09590 2.71206 2.66468 2.89258 2.09108 2.09037 2.66915 2.67678 2.67674 2.66906 2.07077 2.66628 2.06780 2.69405 2.07046 2.07003 2.66976 2.07308 2.66958 2.06934 2.66063 2.06694 2.66085 2.06697 1.83773 2.03137 1.97975 1.86624 2.21680 2.19998 1.84035 1.79632 1.93799 1.91738 1.92565 1.99049 1.89511 1.81262 1.94638 1.93105 1.91760 1.97488 1.88207 1.83022 1.94645 1.91784 1.96314 1.92318 1.88309 1.82909 1.93776 1.93170 1.95949 1.92702 1.87953 1.99650 1.95174 1.88736 1.88506 1.89130 1.84507 1.95995 2.09895 2.22399 1.83415 2.31249 2.13654 1.99881 1.87129 1.90626 1.91376 1.91340 1.85450 1.92402 2.26504 2.09412 2.08877 2.11685 2.07716 2.03774 2.13871 2.10672 2.05988 2.09829 2.12501 2.12072 2.08098 2.08148 2.11736 2.08725 2.07857 2.11221 2.09451 2.07646 2.10738 2.09392 2.08185 2.06964 2.11045 2.10308 2.07447 2.10648 2.10223 2.07792 2.07978 2.12547 0.74794 -1.31236 2.87422 2.95709 0.89679 -1.19981 -0.70372 1.36041 -2.82800 -2.94415 -0.88002 1.21475 1.16646 -0.98338 -3.00779 -2.98030 1.15304 -0.87136 0.01147 3.12878 3.13423 -0.03165 -0.00973 3.13339 -3.13271 0.01041 -1.36077 2.79498 0.79252 1.75854 -0.36891 -2.37136 -0.00785 -3.12304 0.00135 -3.14046 -0.48756 -2.61686 1.57900 1.58139 -0.54791 -2.63523 -2.56358 1.59030 -0.49701 0.37210 2.49148 -1.70535 -1.71178 0.40760 2.49395 2.46690 -1.69690 0.38945 0.07136 -2.03368 2.15196 2.18974 0.08470 -2.01285 -1.99159 2.18655 0.08900 3.00680 -0.16308 -1.09097 2.02233 0.90005 -2.26983 0.00541 -3.13599 -3.13751 0.00427 3.13389 -0.01352 -0.00595 3.12982 2.64891 -0.52363 -1.53018 1.58046 0.49946 -2.67308 -3.14128 0.00156 0.00007 -3.14027 3.10167 -0.04245 -0.00968 3.12939 -3.10423 0.04688 0.00661 -3.12546 0.00354 3.14155 -3.13235 0.00566 -0.00241 -3.14124 3.13791 -0.00091 0.00058 3.13942 -3.13743 0.00141 0.00475 3.13917 -3.13435 0.00008 0.00125 -3.13860 3.13339 -0.00646 3.13990 0.00342 0.00545 -3.13104 3.14032 -0.00639 -0.00301 3.13346 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000035 0.000005 0.007542 0.001256 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.088305e-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 2 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 11 11 12 12 12 13 14 14 15 15 16 16 17 17 18 19 19 20 20 21 21 22 22 23 5 6 9 10 11 12 10 13 7 24 25 8 26 27 8 28 29 30 31 10 32 33 13 15 14 34 35 16 19 20 17 36 18 37 18 38 39 21 40 22 41 23 42 23 43 1.8238 1.4877 1.4861 1.4629 1.4157 1.4081 1.4671 1.3427 1.4143 1.5474 1.1226 1.1001 1.5528 1.1226 1.1053 1.5679 1.104 1.1031 1.1041 1.1031 1.5107 1.1302 1.1091 1.4352 1.4101 1.5307 1.1065 1.1062 1.4125 1.4165 1.4165 1.4124 1.0958 1.4109 1.0942 1.4256 1.0956 1.0954 1.4128 1.097 1.4127 1.0951 1.408 1.0938 1.4081 1.0938 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 6 10 10 11 10 2 2 2 7 7 24 2 2 2 8 8 26 5 5 5 8 8 28 6 6 6 7 7 30 2 2 2 10 10 32 3 3 4 3 3 13 3 3 3 14 14 34 4 4 11 12 12 19 11 11 17 13 13 18 15 15 18 16 16 17 14 14 21 14 14 22 19 19 23 20 20 23 1 1 21 2 2 2 3 3 3 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 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 6 9 9 11 12 12 13 7 24 25 24 25 25 8 26 27 26 27 27 8 28 29 28 29 29 7 30 31 30 31 31 10 32 33 32 33 33 4 9 9 13 15 15 14 34 35 34 35 35 11 16 16 19 20 20 17 36 36 18 37 37 18 38 38 17 39 39 21 40 40 22 41 41 23 42 42 23 43 43 21 22 22 105.2877 116.3785 113.4227 106.9291 127.0193 126.0412 105.4423 102.9272 111.0349 109.8573 110.3299 114.0497 108.5788 103.8526 111.5165 110.6414 109.8728 113.1539 107.8357 104.8643 111.5195 109.889 112.4798 110.1907 107.8914 104.7985 111.0291 110.6746 112.2735 110.4077 107.6886 114.3911 111.8223 108.1378 108.0081 108.3644 105.716 112.298 120.2629 127.4221 105.0878 132.4987 122.4134 114.5186 107.21 109.2256 109.6546 109.6307 106.2575 110.2389 129.7752 119.9859 119.6826 121.2817 119.0125 116.754 122.5422 120.7029 118.0221 120.221 121.7568 121.5092 119.2307 119.2598 121.3147 119.5924 119.0927 121.0202 120.0062 118.9735 120.7443 119.9756 119.2779 118.5815 120.9203 120.4969 118.8582 120.6904 120.4513 119.0553 119.1632 121.7809 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 6 6 6 9 9 9 5 5 5 9 9 9 5 5 5 6 6 6 11 11 12 12 10 10 12 12 10 10 10 11 11 11 13 13 10 10 2 2 2 24 24 24 25 25 25 2 2 2 26 26 26 27 27 27 5 5 5 28 28 28 29 29 29 2 2 32 32 33 33 3 3 15 15 3 3 13 13 3 3 34 34 35 35 4 4 11 11 12 12 20 20 12 12 19 19 11 11 36 36 13 13 37 37 15 15 38 38 14 14 40 40 14 14 41 41 19 19 42 42 20 20 43 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 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 9 9 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 10 10 13 13 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 13 13 13 13 15 15 15 15 14 14 14 14 14 14 16 16 16 16 19 19 19 19 20 20 20 20 17 17 17 17 18 18 18 18 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 7 24 25 7 24 25 8 26 27 8 26 27 10 32 33 10 32 33 4 9 4 9 13 15 13 15 14 34 35 14 34 35 3 9 11 16 8 28 29 8 28 29 8 28 29 7 30 31 7 30 31 7 30 31 6 30 31 6 30 31 6 30 31 3 4 3 4 3 4 4 16 4 16 17 36 17 36 19 20 19 20 19 20 18 37 18 37 21 40 21 40 22 41 22 41 18 38 18 38 17 39 17 39 16 39 16 39 23 42 23 42 23 43 23 43 1 22 1 22 1 21 1 42.8468 -75.1991 164.6804 169.3985 51.3526 -68.7679 -40.3419 77.9238 -162.0543 -168.6854 -50.4196 69.6022 66.8369 -56.3392 -172.3287 -170.7795 66.0444 -49.9451 0.6579 179.2643 179.5382 -1.8554 -0.5554 179.5368 -179.4498 0.6424 -77.8798 160.2301 45.496 100.7954 -21.0947 -135.8287 -0.4527 -178.937 0.0816 -179.9371 -27.9047 -149.9028 90.5046 90.6356 -31.3626 -150.9551 -146.8565 91.1454 -28.4472 21.3616 142.7991 -97.6626 -98.0323 23.4052 142.9435 141.3843 -97.1782 22.3601 4.0439 -116.5723 123.2476 125.4134 4.7971 -115.3829 -114.161 125.2227 5.0427 172.295 -9.3286 -62.4944 115.8819 51.5861 -130.0375 0.3065 -179.677 -179.7741 0.2425 179.5578 -0.7798 -0.3367 179.3257 151.6623 -30.1084 -87.7921 90.4372 28.5042 -153.2664 -179.9761 0.0945 0.0036 -179.9257 177.7175 -2.424 -0.5521 179.3064 -177.8642 2.681 0.3768 -179.0781 0.1986 179.9954 -179.4704 0.3264 -0.1372 -179.9783 179.791 -0.0501 0.0347 179.8766 -179.7619 0.08 0.2718 179.8618 -179.5881 0.0018 0.0713 -179.8295 179.5299 -0.3709 179.8976 0.1935 0.3059 -179.3982 179.9329 -0.3632 -0.166 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 305.67639999999983 AuxInfo=1/0/N:18,17,7,8,16,15,19,20,21,22,5,6,12,9,14,23,13,11,10,1,4,2,3/E:(3,4)(7,8)(9,10)(11,12)/CRV:1.3,2.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3,17.3,18.3,19.3,21.2/rA:43ClNNN2CCCCCC3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s2;s5;s6s7;s2;s3s4s9;s3;s3;s4s11;s12;s11;s13;s15;s16s17;s14;s14;s19;s20;s1s21s22;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s12;s12;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.664565 0.000000 6.666729 3.584391 0.000000 8.032458 2.935500 2.222755 0.000000 9.522174 1.462698 3.759984 3.354715 0.000000 9.049283 1.462569 4.807900 4.347919 2.321499 0.000000 10.812648 2.335221 5.275002 4.607111 1.521605 2.419915 0.000000 10.542778 2.334444 5.807286 5.122343 2.420276 1.521552 1.525596 0.000000 7.252116 1.455335 2.490231 2.487734 2.425499 2.425311 3.663926 3.663611 0.000000 7.226786 2.440680 1.353129 1.298714 2.919932 3.757737 4.348803 4.752106 1.504462 0.000000 7.222915 4.531700 1.371336 2.279039 4.580196 5.888354 6.049422 6.751873 3.626667 2.187449 0.000000 6.002184 4.210718 1.445618 3.612735 4.313789 5.148703 5.795800 6.228260 3.009880 2.507801 2.509405 0.000000 8.029299 4.187241 2.183538 1.375924 4.340484 5.621730 5.663770 6.360103 3.580505 2.109368 1.392247 3.595620 0.000000 4.497247 5.033848 2.437738 4.380696 5.468864 5.798708 6.907488 7.082646 3.634052 3.322627 3.321611 1.504938 4.368769 0.000000 7.390487 5.887555 2.530196 3.608830 5.805060 7.228068 7.268401 8.062965 4.958741 3.565819 1.395232 3.161449 2.453455 3.797132 0.000000 8.943186 5.379547 3.517881 2.520566 5.449066 6.823948 6.639289 7.426038 4.925045 3.491728 2.412380 4.866249 1.405152 5.570684 2.844226 0.000000 8.365456 6.762825 3.716385 4.150685 6.651131 8.174943 8.029173 8.905085 5.977594 4.495389 2.379068 4.535259 2.790903 5.117978 1.398870 2.434835 0.000000 9.080652 6.553884 4.094109 3.737512 6.503588 8.004732 7.758963 8.630863 5.966098 4.468945 2.751877 5.225735 2.411156 5.862820 2.436268 1.400502 1.396792 0.000000 3.999999 4.873322 3.263755 4.802474 5.582814 5.338888 6.882899 6.755174 3.473944 3.681866 4.338995 2.500381 5.127542 1.388268 5.036797 6.397742 6.308432 6.889391 0.000000 3.999840 6.305881 3.263454 5.178256 6.696078 7.150651 8.173572 8.423250 4.902050 4.331063 3.668728 2.500037 4.836783 1.388188 3.660941 5.808116 4.859982 5.798234 2.415945 0.000000 2.703313 6.062803 4.491794 5.891284 6.898988 6.407450 8.149802 7.882250 4.676192 4.890131 5.400827 3.782084 6.160508 2.404414 5.951535 7.327883 7.138700 7.743564 1.394854 2.789656 0.000000 2.703224 7.264391 4.491500 6.201382 7.827149 7.980123 9.265557 9.351317 5.816167 5.395798 4.878627 3.781762 5.920644 2.404297 4.842868 6.819122 5.897765 6.791031 2.789658 1.394729 2.415924 0.000000 1.720961 7.160166 4.993673 6.511807 7.914770 7.657929 9.255081 9.112422 5.722413 5.629592 5.626363 4.281224 6.506376 2.776286 5.870514 7.515487 6.960959 7.700011 2.415878 2.415883 1.394760 1.394895 0.000000 9.219504 2.130483 3.655118 3.898888 1.097901 2.715366 2.153926 2.949699 2.621653 3.159926 4.618970 3.849162 4.706186 5.063969 5.726396 5.901928 6.722054 6.798206 5.223057 6.305996 6.578060 7.466902 7.583360 0.000000 9.791247 2.144310 3.523264 2.880345 1.094555 3.297211 2.164607 3.322555 2.856251 2.768796 4.038635 4.322505 3.668047 5.591844 5.195855 4.625717 5.886409 5.649954 5.935065 6.683490 7.269364 7.892164 8.147006 1.780352 0.000000 8.659118 2.131239 4.863401 4.895920 2.715821 1.097621 2.947530 2.154243 2.623169 4.049828 6.085074 4.886318 6.064150 5.469830 7.351338 7.359634 8.430243 8.435966 4.924508 6.855405 5.983975 7.651965 7.277224 2.657494 3.774254 0.000000 8.929259 2.131875 5.321561 4.674856 3.292009 1.094436 3.328186 2.176899 2.836062 4.188343 6.374999 5.714053 6.011495 6.138855 7.744786 7.171223 8.652524 8.408417 5.497064 7.459755 6.390720 8.140677 7.672475 3.768319 4.159676 1.779708 0.000000 11.385474 3.247692 5.838510 5.450557 2.176003 3.185500 1.094673 2.182165 4.433439 5.093825 6.625857 6.184035 6.384478 7.374672 7.745851 7.354799 8.542325 8.372758 7.403141 8.634636 8.702011 9.771052 9.800895 2.340310 2.740597 3.415532 4.157925 0.000000 11.501388 2.878344 5.718460 4.666343 2.169030 3.158256 1.096450 2.158613 4.254062 4.711644 6.292171 6.445830 5.691090 7.584835 7.498788 6.476159 8.087530 7.643206 7.629812 8.791523 8.887179 9.902376 9.944978 3.016329 2.348163 3.889048 3.875037 1.771231 0.000000 10.994620 3.248819 6.569415 6.115846 3.189224 2.176223 2.182528 1.094672 4.435748 5.620819 7.596510 6.800788 7.321666 7.628371 8.871007 8.429636 9.783853 9.592380 7.224376 8.998049 8.319650 9.898897 9.597591 3.422732 4.153413 2.342279 2.755327 2.336356 2.902588 0.000000 11.119208 2.873908 6.435859 5.401836 3.155232 2.168428 2.158750 1.096399 4.249987 5.254826 7.273219 7.016506 6.691600 7.817770 8.618094 7.637073 9.347763 8.921105 7.454881 9.131449 8.517576 10.017773 9.743630 3.888649 3.864929 3.016904 2.363056 2.905140 2.266503 1.771142 0.000000 6.927998 2.080956 2.650701 3.376839 2.693357 2.621022 3.912113 3.880444 1.090335 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4.851964 3.331309 1.105300 3.382349 2.232205 2.818191 4.147811 6.310661 5.403224 6.122806 5.207410 7.637837 7.346074 8.625754 8.501116 5.388601 5.463064 5.816926 5.881813 6.039402 3.812620 4.173496 1.800565 0.000000 11.146974 3.310102 6.689907 5.195392 2.206084 3.281140 1.104045 2.236283 4.568005 5.330638 7.361409 7.520555 6.534967 8.104813 8.736915 7.309774 9.302443 8.676418 8.676849 8.452386 9.522402 9.313005 9.802637 2.409042 2.805169 3.580537 4.259857 0.000000 10.345530 2.879641 6.222380 4.453775 2.184643 3.177783 1.103066 2.206561 4.273189 4.806883 6.753458 7.212954 5.785577 7.614866 8.125199 6.462260 8.590621 7.866115 8.340755 7.668799 9.060234 8.436779 9.089061 3.072720 2.423724 3.966753 3.883345 1.784360 0.000000 9.958781 3.290211 7.015444 6.087563 3.213807 2.204757 2.233780 1.104147 4.505532 5.756861 8.014191 7.475794 7.496254 7.680029 9.416313 8.535719 10.238071 9.851696 7.906114 8.069633 8.501374 8.650701 8.844999 3.414105 4.220896 2.368897 2.835231 2.410055 2.989857 0.000000 9.212603 2.970760 6.691137 5.543882 3.243664 2.199441 2.209340 1.103062 4.336659 5.384598 7.561286 7.306225 6.928998 7.315441 8.954334 7.877374 9.680872 9.209571 7.701056 7.392314 8.149550 7.851665 8.209977 3.958191 4.004996 3.052740 2.409891 2.941561 2.335026 1.782137 0.000000 7.686475 2.155631 2.839026 3.233286 2.792707 2.813939 4.089686 4.091804 1.130224 2.148350 4.073062 3.055619 4.218847 3.792356 5.330853 5.571660 6.428891 6.529550 4.292545 4.634525 5.434900 5.707653 6.030970 2.556839 3.253292 2.574530 3.326861 4.699117 4.820354 4.634110 4.883112 0.000000 6.145321 2.092938 2.761771 3.293995 3.430533 2.622113 4.443653 4.079671 1.109102 2.137329 4.039934 2.888371 4.250245 2.885717 5.281814 5.623295 6.413788 6.556136 3.419848 3.371991 4.263409 4.220392 4.588569 3.726421 3.846520 2.858441 2.524961 5.335365 4.925346 4.816819 4.512066 1.785106 0.000000 6.600627 5.529143 2.082674 4.345576 6.274257 6.443070 7.720435 7.822434 4.091103 3.413189 2.654801 1.106534 3.998996 2.169519 2.824750 5.102511 4.225058 5.171640 3.046963 3.087318 4.314098 4.341880 4.812307 6.200144 6.162542 6.371131 6.506094 8.428794 8.157889 8.510925 8.378746 3.980550 3.992763 0.000000 6.625471 4.297334 2.108286 4.053644 5.091338 4.986367 6.468793 6.415291 2.848925 2.813559 3.341838 1.106172 4.294045 2.168942 4.106899 5.625820 5.463396 6.093806 2.669461 3.429550 4.067151 4.603663 4.832654 4.893083 5.248362 4.745574 5.114677 7.126645 7.070018 6.984524 7.068307 2.458413 2.755467 1.770134 0.000000 7.648889 6.733219 2.953051 4.539618 7.280659 7.931710 8.736488 9.125702 5.489173 4.256913 2.202622 3.079264 3.496550 3.825840 1.095809 3.992831 2.185446 3.469497 4.987876 3.919569 5.980842 5.116553 6.010828 7.381868 6.819935 8.091076 8.034662 9.465523 8.929786 9.963812 9.571583 5.654342 5.568158 2.366309 3.972428 0.000000 10.259363 5.616158 4.434847 2.871567 5.385629 7.084797 6.409914 7.458868 5.430741 4.112130 3.460483 5.865570 2.179055 6.677656 3.991329 1.094231 3.472226 2.193895 8.050603 6.361125 8.994753 7.505869 8.733608 5.911644 4.362987 7.689015 7.520502 7.003763 6.072251 8.433409 7.710065 6.027145 6.108028 6.098284 6.445404 5.087045 0.000000 9.561640 8.073629 4.716940 5.307047 8.334967 9.452912 9.712029 10.396120 7.105324 5.642442 3.402226 5.363340 3.911004 6.104766 2.169485 3.454139 1.095639 2.181693 7.377123 5.854320 8.276026 6.941808 8.062737 8.553390 7.589310 9.775559 9.654554 10.386520 9.681711 11.319424 10.763103 7.412418 7.387209 4.803713 6.229784 2.506983 4.365941 0.000000 10.699615 7.654088 5.263134 4.710482 7.606978 9.128365 8.788452 9.733737 7.093613 5.598963 3.887744 6.409494 3.417313 7.215346 3.455752 2.171889 2.179685 1.095415 8.610150 6.831468 9.527058 7.941871 9.209536 7.984315 6.652900 9.626510 9.460351 9.391753 8.537822 10.703854 10.014668 7.565427 7.603631 6.215980 7.180669 4.357200 2.527875 2.493775 0.000000 4.961503 5.680975 4.101720 6.074852 6.812650 5.869320 7.934911 7.420782 4.398499 4.769314 5.287632 2.749878 6.345388 2.182693 5.809324 7.666934 7.216743 8.025804 1.097023 3.438590 2.168160 3.922731 3.416935 6.695186 7.189320 5.551412 5.578568 8.667516 8.557223 7.870858 7.913820 4.152936 3.689925 3.153577 2.450842 5.366242 8.515906 7.830215 9.104824 0.000000 4.964725 5.067332 2.634630 3.867587 6.156556 6.001243 7.280155 7.231093 4.063954 3.305634 2.889700 2.782218 3.637807 2.180706 3.346419 4.591512 4.340417 4.869719 3.436527 1.095054 3.926705 2.169772 3.419686 6.637584 5.960105 6.447272 5.701971 8.259493 7.348913 8.157319 7.366532 4.760071 3.606677 3.222994 3.775586 3.443214 5.397365 5.043327 5.828712 4.348622 0.000000 2.922427 7.037674 5.909600 7.685364 8.398938 6.961672 9.267149 8.453769 6.011012 6.464773 6.980116 4.734247 7.972511 3.456599 7.412812 9.228793 8.740737 9.554460 2.186402 3.925445 1.093778 3.448463 2.177554 8.499396 8.836392 6.823203 6.295084 10.118253 9.763661 8.904316 8.670985 6.080500 5.009577 5.145709 4.768171 6.929553 10.042050 9.277990 10.589806 2.506307 5.020405 0.000000 2.924252 6.550873 5.002610 6.091702 7.874950 7.071560 8.711987 8.286363 5.769013 5.473516 5.394801 4.751165 6.043477 3.452576 5.691495 6.889763 6.569360 7.112593 3.919521 2.183896 3.448155 1.093795 2.177177 8.452847 7.867904 7.568206 6.402803 9.769946 8.723187 9.157050 8.173232 6.508543 4.946463 5.186860 5.564330 5.573965 7.579818 7.085495 7.951394 5.016458 2.506542 4.346777 0.000000 0.2362556 0.1564431 0.1039876 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= 260 260 260 261 262 MxSgAt= 43 MxSgA2= 43. 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 16653 NPrTT= 83978 LenC2= 14211 LenP2D= 44328. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 6.60D-04 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 263 263 263 263 263 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1358.59448981993 -1358.66780773452 -0.073317914588 -1358.92076689892 -0.252959164403 -1358.91829629964 0.002470599277 -1358.98842265716 -0.070126357521 -1358.99167168836 -0.003249031199 -1358.99196015273 -0.000288464373 -1358.99201264381 -0.000052491076 -1358.99201619586 -0.000003552050 -1358.99210026350 -0.000084067635 -1358.99210072493 -0.000000461434 -1358.99210065710 0.000000067831 -1358.99210100819 -0.000000351092 -1358.99210101403 -0.000000005839 -1358.99210101521 -0.000000001180 -1358.99210101531 -0.000000000096 -1358.99210101528 0.000000000027 -1358.99210102 17 1.355062671594e+03 -7.109512903456e+03 2.431884570365e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=763115431. IVT= 254380 IEndB= 254380 NGot= 4160749568 MDV= 3408492818 LenX= 3408492818 LenY= 3408415093 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= 38781 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.89872762e-01 -7.37755591e-01 -1.47035311e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 17 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.037977137 -0.016398173 0.019064547 0.006748376 0.004803934 0.006276471 0.016230411 -0.006420847 -0.028677632 -0.028688038 0.014858394 0.033491338 -0.010554577 0.009973015 0.000809480 -0.005820674 -0.001769458 0.010266791 -0.014229116 0.006919524 -0.008155108 -0.012327169 -0.013263925 0.005290164 -0.007005582 0.011356484 0.019782352 -0.014328097 -0.062472282 -0.002356093 0.022632972 0.010594768 -0.017150600 0.005889387 0.002948788 -0.013854482 -0.011296829 0.037339807 0.020397796 -0.020824417 0.005056381 -0.015107783 0.003346992 0.002768829 -0.003953790 -0.003930807 0.004251848 0.004718055 0.012550100 0.001374514 -0.012897894 -0.010587575 0.005416038 0.011980071 0.004708160 -0.011076536 0.005679844 0.011286196 0.003390267 0.000101422 -0.002719355 -0.013049233 0.006521316 0.011440675 0.009784997 -0.001559497 -0.024356634 0.011012350 -0.011732669 0.008932748 -0.004174279 -0.012747451 0.005442932 0.005252531 0.002133410 0.009116083 -0.009198314 -0.009742561 0.004339807 -0.001755673 0.005852491 -0.002961452 0.000926244 -0.005936091 -0.002118525 0.003995772 0.000231870 -0.002197072 -0.006271068 -0.001277795 -0.001861892 -0.001680636 0.003928555 0.010945425 -0.005730415 -0.014532060 0.001611957 -0.005054678 0.005920573 0.002245257 0.005061624 -0.002998748 -0.004093317 -0.005567860 0.001743628 0.005617169 -0.001685937 -0.005676525 -0.004756199 -0.000391903 0.004496000 0.003570027 0.003957076 -0.002574566 -0.000401115 0.005395699 0.001852374 -0.006613568 -0.002343216 -0.000538856 -0.001063543 0.005542122 -0.003081535 0.002349076 -0.004739239 0.003002894 0.005754664 0.001062667 0.001010294 0.062472282 0.012108602 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1359.02416910366 -1359.02421326138 -0.000044157720 -1359.02437956022 -0.000166298830 -1359.02437824499 0.000001315228 -1359.02438036633 -0.000002121342 -1359.02438034605 0.000000020277 -1359.02438044706 -0.000000101010 -1359.02438045035 -0.000000003286 -1359.02438045064 -0.000000000295 -1359.02438045066 -0.000000000016 -1359.02438045 10 1.353167159515e+03 -7.020128139212e+03 2.388522852989e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=763115431. IVT= 254380 IEndB= 254380 NGot= 4160749568 MDV= 3408492818 LenX= 3408492818 LenY= 3408415093 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= 38781 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.709255 -14.059506 -13.984854 -13.984291 -9.977763 -9.968501 -9.967930 -9.943113 -9.940190 -9.938773 -9.933474 -9.932258 -9.931578 -9.928034 -9.924921 -9.913356 -9.913352 -9.906481 -9.902810 -9.901598 -9.899874 -9.888025 -9.883800 -9.188266 -7.014033 -7.000316 -6.999938 -0.940075 -0.846194 -0.828418 -0.816408 -0.773668 -0.768468 -0.715675 -0.710037 -0.702022 -0.675939 -0.669843 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2.194187 2.411436 2.901054 2.531668 2.240893 2.936221 2.404314 2.456833 2.324326 2.652296 2.496118 2.494834 2.516552 2.649084 2.601889 2.597371 2.813450 3.007959 2.927089 2.942396 2.860459 2.901457 2.848440 2.916324 2.948600 2.941415 2.998078 2.982575 2.922097 2.695759 2.901634 2.870562 2.998638 2.735186 2.854392 2.909759 3.181152 2.848034 2.681613 2.776184 2.682252 2.782229 2.590072 2.681508 2.621402 2.674687 2.781904 2.764706 2.786949 2.732200 2.975358 2.811439 3.176668 3.009320 2.998324 3.283696 3.598848 4.009463 3.936388 16.519047 16.515211 16.580287 34.857360 57.407761 57.407060 57.411467 57.409328 57.411021 57.408805 57.408325 57.403667 57.404298 57.410028 57.388224 57.388199 57.395847 57.392113 57.396343 57.395505 57.373682 57.382929 57.382669 80.070582 80.072605 80.069426 561.913348 1.353167159515D+03 PT11533.400S 2017-04-13T02:48:13.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 Cl N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H 0.003760 -0.031152 -0.129229 0.020997 -0.361038 -0.378292 -0.469484 -0.455621 -0.496482 0.124484 0.267111 -0.696498 -0.014259 0.573480 -0.366331 -0.358320 -0.250149 -0.235570 -0.357704 -0.368825 -0.219130 -0.207640 -0.178992 0.170040 0.249059 0.171443 0.236388 0.210796 0.239757 0.211023 0.239223 0.192758 0.254444 0.242195 0.248102 0.223456 0.252450 0.226852 0.230591 0.240028 0.235374 0.255208 0.255696 0.00000 -9.96850 -9.96793 -9.94311 -9.94019 -9.93877 -9.93347 -9.93226 -9.93158 -9.92803 -9.92492 -9.91336 -9.91335 -9.90648 -9.90281 -9.90160 -9.89987 -9.88803 -9.88380 -9.18827 -7.01403 -7.00032 -6.99994 -0.94007 -0.84619 -0.82842 -0.81641 -0.77367 -0.76847 -0.71567 -0.71004 -0.70202 -0.67594 -0.66984 -0.64491 -0.64372 -0.62141 -0.57829 -0.55632 -0.55234 -0.54474 -0.52165 -0.51275 -0.50212 -0.48275 -0.47142 -0.46144 -0.43769 -0.43583 -0.43021 -0.42554 -0.41643 -0.41213 -0.40568 -0.39895 -0.39418 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S 0.74383 1.22402 0.97459 1.01042 1.08815 0.92804 1.79458 1.79699 1.79595 0.22827 0.22787 0.22788 0.81584 0.84874 0.83633 0.82118 0.85600 0.83322 1.15943 0.83081 0.83580 0.75989 0.90074 0.92314 1.18006 0.05288 0.09045 0.34751 1.15917 0.83098 0.81830 0.74950 1.00592 0.97641 1.10766 0.17200 0.09032 0.33924 1.15980 0.83021 0.88589 0.78644 1.07895 0.89471 0.93805 0.28720 -0.06774 0.27512 1.17435 0.81418 0.73327 0.63444 0.78116 0.94667 0.89845 0.03933 0.18451 0.14462 1.17437 0.81418 0.73338 0.62137 0.90087 0.79360 0.92435 0.13500 0.07964 0.19865 1.17431 0.81424 0.72576 0.62348 0.89656 0.84647 0.91001 0.16171 0.10058 0.20067 1.17431 0.81424 0.72591 0.62010 0.84924 0.88208 0.92006 0.10149 0.14015 0.21201 1.17426 0.81413 0.72691 0.66889 0.87486 0.88720 0.90194 0.09526 0.13397 0.16368 1.17444 0.81401 0.77750 0.30182 0.79728 0.92565 0.80981 0.09612 -0.08602 0.18597 1.17431 0.81393 0.75948 0.30933 0.93271 0.81678 0.85511 -0.02495 -0.06843 0.14324 1.17424 0.81416 0.72690 0.72149 0.86107 0.91007 0.89256 0.12807 0.19110 0.15112 1.17433 0.81392 0.76094 0.38503 0.85285 0.90795 0.84276 0.14179 -0.07662 0.19047 1.17440 0.81403 0.75715 0.37581 0.81940 0.87355 0.89088 0.09135 -0.11452 -0.16906 1.17432 0.81411 0.74507 0.53617 0.89890 0.90425 0.82995 0.17561 0.04307 0.24916 1.17438 0.81406 0.75166 0.56015 0.90647 0.90447 0.80475 0.15584 0.04668 0.22672 1.17441 0.81415 0.75338 0.53463 0.89072 0.91071 0.79966 0.10199 0.06092 0.19111 1.17440 0.81417 0.75284 0.52651 0.87377 0.92842 0.80446 0.01906 0.14359 0.19761 1.17438 0.81407 0.75099 0.55885 0.82491 0.87743 0.91237 0.18828 0.09843 0.20993 1.17438 0.81402 0.75272 0.56236 0.82055 0.89911 0.89383 0.16601 0.21469 0.06181 1.17438 0.81409 0.75356 0.52314 0.82987 0.90576 0.88020 0.16098 0.18868 -0.02660 1.17439 0.81407 0.75399 0.52650 0.82216 0.86339 0.92926 0.14044 0.00305 0.18251 1.17451 0.81399 0.75144 0.64981 0.79771 0.86448 0.86805 0.13780 0.04214 0.01196 0.51246 0.32367 0.51140 0.21221 0.51273 0.31683 0.51712 0.25492 0.51499 0.28341 0.51538 0.25385 0.51543 0.27821 0.51627 0.25387 0.50465 0.31289 0.51063 0.24005 0.51010 0.24644 0.51233 0.24702 0.51473 0.25288 0.51309 0.23791 0.51582 0.26165 0.51576 0.25866 0.51476 0.24855 0.51236 0.22094 0.51135 0.23079 0.51079 0.22913 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 Cl N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.051913 -0.080704 -0.249498 -0.068636 -0.350990 -0.375399 -0.453782 -0.439590 -0.441106 0.203421 0.288494 -0.570767 0.006587 0.487021 -0.370607 -0.345186 -0.231676 -0.234826 -0.409635 -0.359468 -0.204078 -0.209752 -0.111893 0.163866 0.276385 0.170433 0.227960 0.201599 0.230778 0.206366 0.229861 0.182464 0.249313 0.243462 0.240652 0.232393 0.248999 0.222537 0.225574 0.236691 0.266702 0.257867 0.260079 0.00000 3.95250559e-01 -4.28340129e-01 -1.31196588e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.0046 -1.0887 -3.3347 3.6489 -147.8745 -137.0087 -139.3202 9.6661 -5.1380 7.7774 -6.4733 4.3924 2.0809 9.6661 -5.1380 7.7774 -118.9008 128.4457 -11.5881 -26.6346 43.0274 -23.9530 -7.0203 21.4333 -11.6744 8.2265 -7425.4969 -5263.9305 -967.5838 601.5119 -275.0169 453.1144 515.8760 -207.1095 426.5565 -2112.2545 -1360.3981 -1135.7411 213.5909 -197.1396 155.7530 0 -1359.0243805 9.109E-9 1.132E-5 -4.8127745,3.2656548,1.5471198,7.1864992,-3.8199494,5.7822707 C01[X(C19H20Cl1N3)] 0.3952506 -0.4283401 -1.3119659 @ -0.000000010 0.000001987 -0.000000895 -0.000006742 -0.000017196 -0.000034450 0.000072295 0.000014042 0.000016352 0.000016910 -0.000016747 -0.000011544 0.000017573 -0.000004712 0.000008150 0.000014835 0.000030881 -0.000000965 -0.000000187 0.000000183 0.000001294 -0.000012483 0.000004022 0.000013215 -0.000017418 -0.000013997 0.000021636 -0.000045293 0.000009875 0.000013727 -0.000012214 -0.000006702 -0.000012583 -0.000025371 0.000005454 -0.000007679 -0.000008857 0.000009892 -0.000005368 -0.000003795 -0.000004523 -0.000014866 0.000005703 -0.000003222 0.000009883 0.000000779 -0.000008048 -0.000003549 -0.000003233 0.000002625 -0.000000993 0.000011196 0.000000619 -0.000004855 -0.000004771 0.000007685 0.000001258 0.000011745 -0.000002443 0.000014872 0.000003375 -0.000000603 0.000007065 -0.000008427 0.000011700 -0.000003686 0.000000488 -0.000011894 -0.000009479 -0.000002627 0.000000324 0.000002190 -0.000002374 0.000001354 0.000003668 -0.000002312 -0.000003196 0.000007209 -0.000001064 0.000001625 0.000003600 -0.000000245 -0.000000231 0.000005703 0.000004765 0.000003163 0.000001886 -0.000000204 0.000005390 -0.000001492 -0.000001827 -0.000000014 0.000000756 0.000002209 0.000001862 0.000002699 -0.000003097 -0.000000097 -0.000002214 0.000004659 -0.000004022 -0.000003338 -0.000002510 -0.000001831 -0.000000560 -0.000002564 -0.000003691 -0.000004283 0.000003510 0.000003963 -0.000000807 0.000000908 -0.000001167 -0.000002760 0.000001180 -0.000000612 -0.000002133 -0.000002028 -0.000003461 0.000000947 -0.000001581 -0.000002322 -0.000005431 -0.000003251 -0.000001161 -0.000001014 0.000002354 -0.000004754 -0.000001165 305.67639999999983 AuxInfo=1/0/N:18,17,7,8,16,15,19,20,21,22,5,6,12,9,14,23,13,11,10,1,4,2,3/E:(3,4)(7,8)(9,10)(11,12)/CRV:1.3,2.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3,17.3,18.3,19.3,21.2/rA:43ClNNN2CCCCCC3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s2;s5;s6s7;s2;s3s4s9;s3;s3;s4s11;s12;s11;s13;s15;s16s17;s14;s14;s19;s20;s1s21s22;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s12;s12;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2133 CBGUSER 000002782 EM64L-G09RevD.01 13-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C19H20ClN3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 305.67639999999983 0 1 AuxInfo=1/0/N:18,17,7,8,16,15,19,20,21,22,5,6,12,9,14,23,13,11,10,1,4,2,3/E:(3,4)(7,8)(9,10)(11,12)/CRV:1.3,2.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3,17.3,18.3,19.3,21.2/rA:43ClNNN2CCCCCC3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s2;s5;s6s7;s2;s3s4s9;s3;s3;s4s11;s12;s11;s13;s15;s16s17;s14;s14;s19;s20;s1s21s22;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s12;s12;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12230.inp" -scrdir="/scratch/" chk=000002782-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 000002782 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 35 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000147 0.000046 0.086533 0.026116 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.541934e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1919.4137959409 278 644 278 86 86 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 43 43 43 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 0 305.67639999999983 AuxInfo=1/0/N:18,17,7,8,16,15,19,20,21,22,5,6,12,9,14,23,13,11,10,1,4,2,3/E:(3,4)(7,8)(9,10)(11,12)/CRV:1.3,2.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3,17.3,18.3,19.3,21.2/rA:43ClNNN2CCCCCC3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s2;s5;s6s7;s2;s3s4s9;s3;s3;s4s11;s12;s11;s13;s15;s16s17;s14;s14;s19;s20;s1s21s22;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s12;s12;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.983082 0.000000 6.935046 3.807730 0.000000 8.330428 2.949180 2.291177 0.000000 9.442241 1.487730 4.485736 3.122059 0.000000 8.014269 1.486127 4.985932 4.425767 2.363858 0.000000 10.140984 2.374428 5.916297 4.426179 1.547425 2.472516 0.000000 9.323799 2.392681 6.194527 5.137849 2.469336 1.552837 1.567896 0.000000 7.199391 1.462905 2.538179 2.559339 2.507466 2.465177 3.748033 3.740970 0.000000 7.399514 2.499540 1.415739 1.342656 3.126833 3.824372 4.523907 4.886863 1.510721 0.000000 7.687856 4.752469 1.408066 2.337583 5.193942 6.083753 6.616661 7.125360 3.704775 2.268900 0.000000 6.170218 4.507474 1.467124 3.703154 5.375415 5.373138 6.764529 6.775198 3.063597 2.580292 2.562423 0.000000 8.498369 4.319512 2.257064 1.414317 4.492445 5.775599 5.813100 6.549546 3.677483 2.194145 1.435154 3.689196 0.000000 4.640274 4.860636 2.521775 4.490443 6.027678 5.490281 7.231067 6.961336 3.546012 3.359562 3.524115 1.530688 4.567499 0.000000 8.011686 6.155028 2.579482 3.677102 6.583639 7.460949 8.014220 8.532613 5.052053 3.663401 1.410094 3.227254 2.493500 4.082345 0.000000 9.534565 5.493127 3.599940 2.559587 5.461073 6.971834 6.658206 7.566997 5.028956 3.580704 2.465962 4.969269 1.412467 5.814857 2.897123 0.000000 9.095204 7.000188 3.777553 4.212088 7.249192 8.395818 8.618170 9.310200 6.078752 4.595610 2.403403 4.613857 2.815626 5.423890 1.412403 2.472656 0.000000 9.792272 6.724758 4.169287 3.784449 6.775689 8.187282 8.030969 8.890779 6.070372 4.564624 2.792606 5.322085 2.420396 6.153750 2.476302 1.410921 1.425641 0.000000 4.105523 5.505246 3.776107 5.708779 6.746558 5.795913 7.842826 7.334335 4.252623 4.470107 4.880706 2.548893 5.921018 1.416498 5.388660 7.203750 6.759385 7.546531 0.000000 4.108604 5.160171 2.952496 4.503708 6.384598 5.873517 7.479826 7.229414 4.063477 3.654983 3.580050 2.569242 4.460029 1.416466 4.046768 5.544029 5.198466 5.839758 2.441121 0.000000 2.793376 6.329333 4.949482 6.719455 7.690834 6.441781 8.629189 7.940461 5.250005 5.546121 5.965588 3.857033 6.947955 2.462723 6.407830 8.178143 7.713553 8.498258 1.412779 2.831708 0.000000 2.794974 6.025100 4.346331 5.719610 7.369207 6.507916 8.294124 7.838640 5.092955 4.904359 4.947787 3.868452 5.741424 2.459254 5.319104 6.748036 6.378291 7.012954 2.825760 1.412686 2.460320 0.000000 1.823847 6.544157 5.153078 6.701348 7.953152 6.759351 8.821999 8.165035 5.591212 5.703560 5.968169 4.346479 6.848324 2.816427 6.354163 7.958150 7.525909 8.243246 2.425179 2.428662 1.407951 1.408055 0.000000 9.863150 2.161565 4.643028 3.636958 1.122556 2.755941 2.204918 2.985613 2.748641 3.449856 5.426408 5.373590 4.889995 6.195018 6.765214 5.899116 7.498443 7.130318 6.806931 6.776845 7.861107 7.831545 8.305911 0.000000 9.727898 2.129671 4.240469 2.451224 1.100120 3.326261 2.234347 3.406688 2.848353 2.899736 4.662921 5.363802 3.740183 6.132071 6.010023 4.538108 6.503937 5.888334 7.041992 6.366911 8.032489 7.439603 8.190016 1.804806 0.000000 8.261372 2.166243 5.175210 4.941574 2.787070 1.122607 3.051498 2.203794 2.693233 4.164636 6.380525 5.346955 6.233117 5.565805 7.718169 7.493870 8.744151 8.648513 5.687473 6.197343 6.418448 6.873772 6.961144 2.716668 3.825392 0.000000 7.141875 2.142047 5.167910 4.851965 3.331308 1.105300 3.382349 2.232205 2.818192 4.147811 6.310661 5.403224 6.122806 5.207411 7.637838 7.346075 8.625755 8.501116 5.388602 5.463065 5.816926 5.881813 6.039402 3.812620 4.173495 1.800565 0.000000 11.146973 3.310102 6.689906 5.195391 2.206083 3.281141 1.104045 2.236282 4.568004 5.330638 7.361409 7.520555 6.534966 8.104813 8.736915 7.309774 9.302442 8.676417 8.676848 8.452387 9.522401 9.313004 9.802636 2.409042 2.805168 3.580537 4.259857 0.000000 10.345530 2.879642 6.222380 4.453775 2.184643 3.177784 1.103067 2.206560 4.273188 4.806883 6.753458 7.212954 5.785577 7.614867 8.125200 6.462261 8.590622 7.866115 8.340755 7.668800 9.060234 8.436778 9.089061 3.072720 2.423725 3.966753 3.883345 1.784359 0.000000 9.958781 3.290211 7.015443 6.087563 3.213807 2.204757 2.233780 1.104147 4.505532 5.756861 8.014190 7.475793 7.496253 7.680029 9.416313 8.535720 10.238071 9.851695 7.906114 8.069634 8.501373 8.650700 8.844999 3.414105 4.220896 2.368897 2.835231 2.410055 2.989857 0.000000 9.212602 2.970760 6.691137 5.543882 3.243663 2.199441 2.209340 1.103061 4.336659 5.384597 7.561286 7.306225 6.928998 7.315441 8.954334 7.877374 9.680873 9.209571 7.701055 7.392314 8.149550 7.851664 8.209976 3.958191 4.004995 3.052739 2.409890 2.941561 2.335027 1.782137 0.000000 7.686474 2.155631 2.839026 3.233286 2.792707 2.813939 4.089685 4.091803 1.130224 2.148350 4.073062 3.055619 4.218847 3.792356 5.330854 5.571661 6.428891 6.529550 4.292545 4.634525 5.434899 5.707652 6.030969 2.556840 3.253292 2.574530 3.326861 4.699117 4.820354 4.634109 4.883111 0.000000 6.145321 2.092937 2.761771 3.293995 3.430532 2.622112 4.443652 4.079671 1.109102 2.137329 4.039934 2.888371 4.250245 2.885717 5.281815 5.623295 6.413789 6.556136 3.419848 3.371992 4.263409 4.220392 4.588569 3.726421 3.846520 2.858441 2.524961 5.335365 4.925346 4.816819 4.512065 1.785105 0.000000 6.600627 5.529142 2.082674 4.345575 6.274257 6.443069 7.720434 7.822434 4.091103 3.413190 2.654801 1.106534 3.998996 2.169519 2.824750 5.102511 4.225058 5.171640 3.046963 3.087319 4.314098 4.341880 4.812307 6.200144 6.162542 6.371130 6.506094 8.428794 8.157889 8.510924 8.378745 3.980550 3.992763 0.000000 6.625471 4.297333 2.108285 4.053644 5.091338 4.986367 6.468792 6.415291 2.848925 2.813559 3.341838 1.106172 4.294045 2.168942 4.106899 5.625820 5.463396 6.093805 2.669461 3.429550 4.067150 4.603662 4.832653 4.893083 5.248361 4.745573 5.114677 7.126645 7.070018 6.984524 7.068307 2.458413 2.755467 1.770134 0.000000 7.648888 6.733219 2.953052 4.539619 7.280659 7.931710 8.736487 9.125702 5.489173 4.256913 2.202622 3.079265 3.496550 3.825839 1.095808 3.992831 2.185446 3.469498 4.987876 3.919569 5.980841 5.116553 6.010828 7.381868 6.819935 8.091076 8.034662 9.465522 8.929786 9.963812 9.571583 5.654343 5.568158 2.366309 3.972428 0.000000 10.259363 5.616159 4.434848 2.871568 5.385630 7.084797 6.409915 7.458869 5.430741 4.112130 3.460483 5.865570 2.179055 6.677656 3.991329 1.094231 3.472226 2.193894 8.050603 6.361125 8.994753 7.505869 8.733608 5.911645 4.362987 7.689015 7.520502 7.003763 6.072252 8.433410 7.710065 6.027146 6.108029 6.098284 6.445404 5.087045 0.000000 9.561640 8.073630 4.716940 5.307047 8.334967 9.452912 9.712028 10.396120 7.105325 5.642443 3.402227 5.363341 3.911004 6.104766 2.169485 3.454139 1.095639 2.181693 7.377123 5.854321 8.276026 6.941809 8.062737 8.553391 7.589310 9.775559 9.654555 10.386520 9.681712 11.319424 10.763103 7.412419 7.387210 4.803713 6.229785 2.506984 4.365940 0.000000 10.699615 7.654088 5.263134 4.710483 7.606978 9.128365 8.788451 9.733737 7.093613 5.598964 3.887745 6.409494 3.417313 7.215346 3.455753 2.171888 2.179686 1.095415 8.610150 6.831468 9.527057 7.941871 9.209535 7.984315 6.652900 9.626509 9.460352 9.391753 8.537822 10.703854 10.014668 7.565428 7.603631 6.215981 7.180669 4.357200 2.527875 2.493775 0.000000 4.961503 5.680975 4.101719 6.074851 6.812650 5.869320 7.934911 7.420783 4.398499 4.769314 5.287632 2.749877 6.345388 2.182693 5.809323 7.666934 7.216742 8.025804 1.097024 3.438591 2.168160 3.922731 3.416935 6.695186 7.189320 5.551412 5.578569 8.667516 8.557223 7.870858 7.913820 4.152936 3.689926 3.153576 2.450842 5.366241 8.515906 7.830216 9.104824 0.000000 4.964724 5.067332 2.634631 3.867587 6.156557 6.001243 7.280155 7.231093 4.063954 3.305634 2.889699 2.782219 3.637807 2.180706 3.346419 4.591512 4.340418 4.869719 3.436527 1.095054 3.926705 2.169771 3.419686 6.637585 5.960105 6.447272 5.701972 8.259493 7.348914 8.157319 7.366532 4.760072 3.606678 3.222995 3.775586 3.443214 5.397365 5.043328 5.828712 4.348623 0.000000 2.922427 7.037674 5.909600 7.685364 8.398938 6.961672 9.267149 8.453770 6.011013 6.464773 6.980116 4.734247 7.972511 3.456599 7.412812 9.228793 8.740737 9.554461 2.186402 3.925445 1.093779 3.448463 2.177554 8.499397 8.836392 6.823203 6.295085 10.118253 9.763662 8.904317 8.670984 6.080500 5.009578 5.145710 4.768172 6.929553 10.042050 9.277991 10.589806 2.506308 5.020405 0.000000 2.924251 6.550872 5.002611 6.091702 7.874949 7.071560 8.711987 8.286363 5.769014 5.473516 5.394800 4.751165 6.043477 3.452576 5.691495 6.889763 6.569361 7.112594 3.919521 2.183896 3.448155 1.093796 2.177177 8.452848 7.867904 7.568206 6.402804 9.769946 8.723187 9.157050 8.173232 6.508543 4.946464 5.186861 5.564330 5.573965 7.579819 7.085496 7.951394 5.016458 2.506542 4.346777 0.000000 C19H20ClN3 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 0 305.67639999999983 AuxInfo=1/0/N:18,17,7,8,16,15,19,20,21,22,5,6,12,9,14,23,13,11,10,1,4,2,3/E:(3,4)(7,8)(9,10)(11,12)/CRV:1.3,2.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3,17.3,18.3,19.3,21.2/rA:43ClNNN2CCCCCC3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s2;s5;s6s7;s2;s3s4s9;s3;s3;s4s11;s12;s11;s13;s15;s16s17;s14;s14;s19;s20;s1s21s22;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s12;s12;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2362556 0.1564431 0.1039876 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 16653 NPrTT= 83978 LenC2= 14211 LenP2D= 44328. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 6.60D-04 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 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= 259 259 259 260 260 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1358.66552288001 -1358.69809247409 -0.032569594081 -1358.93825212915 -0.240159655065 -1358.92491751562 0.013334613528 -1359.01796276757 -0.093045251942 -1359.02341411314 -0.005451345571 -1359.02403295068 -0.000618837541 -1359.02412275702 -0.000089806341 -1359.02412845662 -0.000005699599 -1359.02433662490 -0.000208168283 -1359.02433656523 0.000000059668 -1359.02433692673 -0.000000361492 -1359.02433713256 -0.000000205837 -1359.02433715156 -0.000000018993 -1359.02433715356 -0.000000002006 -1359.02433715375 -0.000000000192 -1359.02433715378 -0.000000000030 -1359.02433715 17 1.353167460872e+03 -7.020128610925e+03 2.388523016958e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=763115891. IVT= 254840 IEndB= 254840 NGot= 4160749568 MDV= 3408492358 LenX= 3408492358 LenY= 3408414633 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= 38781 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= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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=762873800. 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= 38781 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 1.65D-14 1.00D-09 XBig12= 4.20D+02 1.25D+01. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.65D-14 1.00D-09 XBig12= 1.07D+02 2.09D+00. 129 vectors produced by pass 2 Test12= 1.65D-14 1.00D-09 XBig12= 5.62D-01 1.02D-01. 129 vectors produced by pass 3 Test12= 1.65D-14 1.00D-09 XBig12= 5.12D-04 2.65D-03. 84 vectors produced by pass 4 Test12= 1.65D-14 1.00D-09 XBig12= 8.48D-08 2.19D-05. 9 vectors produced by pass 5 Test12= 1.65D-14 1.00D-09 XBig12= 1.12D-11 2.34D-07. 3 vectors produced by pass 6 Test12= 1.65D-14 1.00D-09 XBig12= 2.68D-15 5.10D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 612 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 231.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 255.028 30.142 263.196 -11.907 -15.796 176.646 428.788 61.292 445.046 -40.801 -46.359 360.415 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3507.200S 2017-04-13T02:55:45.000+02:00 -100.70925 -14.05950 -13.98485 -13.98428 -9.97775 -9.96849 -9.96792 -9.94312 -9.94018 -9.93878 -9.93347 -9.93226 -9.93157 -9.92803 -9.92493 -9.91336 -9.91334 -9.90649 -9.90281 -9.90160 -9.89987 -9.88802 -9.88380 -9.18826 -7.01403 -7.00031 -6.99993 -0.94007 -0.84619 -0.82841 -0.81640 -0.77366 -0.76847 -0.71567 -0.71003 -0.70202 -0.67594 -0.66985 -0.64491 -0.64372 -0.62141 -0.57828 -0.55632 -0.55234 -0.54474 -0.52165 -0.51275 -0.50212 -0.48275 -0.47142 -0.46144 -0.43769 -0.43582 -0.43021 -0.42554 -0.41643 -0.41213 -0.40567 -0.39895 -0.39418 -0.39338 -0.38152 -0.37577 -0.36845 -0.35786 -0.35637 -0.33816 -0.33141 -0.33027 -0.32416 -0.32038 -0.31449 -0.31134 -0.29698 -0.29451 -0.29078 -0.28875 -0.27506 -0.26882 -0.26524 -0.25115 -0.23002 -0.21321 -0.20424 -0.19944 -0.15948 -0.06337 -0.05965 -0.04954 -0.02133 -0.01783 0.00776 0.06027 0.06235 0.07122 0.08175 0.08627 0.09865 0.10172 0.10345 0.11181 0.11367 0.11625 0.12401 0.12910 0.13128 0.13243 0.13727 0.14079 0.14439 0.14630 0.15108 0.15926 0.16313 0.16757 0.17143 0.18059 0.18925 0.19051 0.19696 0.20097 0.20807 0.22040 0.22428 0.23102 0.23744 0.24403 0.24747 0.25664 0.26723 0.26928 0.27068 0.27553 0.27650 0.27811 0.28464 0.29030 0.29292 0.29792 0.30153 0.30418 0.31303 0.31830 0.32159 0.32757 0.33294 0.33521 0.34066 0.34564 0.35163 0.35615 0.36548 0.37143 0.37474 0.37651 0.38225 0.38634 0.38701 0.39337 0.39675 0.39888 0.40272 0.40775 0.41263 0.41575 0.41930 0.43140 0.43388 0.44067 0.44384 0.44944 0.45682 0.46382 0.47154 0.47925 0.48537 0.50167 0.50501 0.51041 0.51616 0.52715 0.54025 0.55476 0.57296 0.58244 0.59516 0.60205 0.61174 0.61344 0.62167 0.63270 0.64112 0.64495 0.67231 0.68211 0.68966 0.69502 0.70750 0.71987 0.73610 0.74812 0.77342 0.78629 0.78882 0.82493 0.85192 0.86629 0.88430 0.88713 0.90262 0.91839 0.92621 0.93547 0.94678 0.95397 0.95553 0.96683 0.98371 0.98733 0.99807 1.00305 1.01079 1.02878 1.03509 1.04777 1.05304 1.07934 1.08657 1.10212 1.12172 1.13245 1.15781 1.15985 1.17004 1.17613 1.19492 1.20724 1.21457 1.23816 1.25291 1.25889 1.29066 1.33627 1.35441 1.39991 1.45680 1.46769 1.51736 1.52367 1.57159 1.60748 5.86906 5.90003 5.90417 8.79569 22.26991 22.34442 22.47344 22.49631 22.52827 22.54524 22.55301 22.58138 22.59107 22.60096 22.61545 22.63459 22.65596 22.66489 22.67874 22.68401 22.69123 22.75895 22.77799 31.52717 31.55547 31.59633 217.69669 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 Cl N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.051949 -0.080773 -0.249277 -0.068766 -0.350825 -0.375210 -0.453850 -0.439523 -0.441160 0.203480 0.288318 -0.570786 0.006480 0.487253 -0.370602 -0.345234 -0.231619 -0.234801 -0.409707 -0.359645 -0.204179 -0.209680 -0.111792 0.163834 0.276358 0.170349 0.227927 0.201592 0.230770 0.206335 0.229824 0.182474 0.249332 0.243426 0.240657 0.232441 0.249042 0.222520 0.225571 0.236692 0.266771 0.257876 0.260056 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 Cl N N N C C C C C C C C C C C C C C C C C C C -0.051949 -0.080773 -0.249277 -0.068766 0.089368 0.023066 -0.021488 -0.003364 -0.009354 0.203480 0.288318 -0.086704 0.006480 0.487253 -0.138161 -0.096192 -0.009099 -0.009230 -0.173015 -0.092874 0.053696 0.050377 -0.111792 0.00000 -3.85970336e-01 -5.26636076e-02 1.38178986e+00 2.55027644e+02 3.01415910e+01 2.63195665e+02 -1.19065433e+01 -1.57962933e+01 1.76645743e+02 -15.9998 -6.4498 -4.4031 -0.0013 -0.0010 0.0008 6.4216 11.0326 21.6111 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -10.7958 10.5919 21.5148 34.6004 42.3510 57.1456 69.9183 92.9908 123.1404 152.5633 169.7600 197.8016 220.0578 255.9943 281.0600 290.3341 295.9198 319.4164 321.2902 332.5245 407.6612 416.2691 431.2781 480.1324 493.5737 549.4849 578.3682 600.8154 622.0093 626.2754 633.7273 645.9842 656.1163 689.9212 712.3415 750.7867 755.4932 766.6039 773.4150 791.4430 815.5851 834.6468 842.2741 853.4175 862.8865 868.6783 877.4086 899.1227 934.4104 947.3975 949.8525 971.8761 975.3344 976.0866 997.1281 999.9191 1000.7764 1014.1760 1065.1792 1073.4304 1090.6013 1092.2613 1112.4390 1119.0741 1134.3646 1155.3133 1163.0013 1182.0213 1187.6827 1189.5867 1197.4815 1203.7040 1227.2679 1232.8530 1240.5137 1264.5813 1273.3389 1286.0598 1290.9142 1292.3938 1309.0757 1323.6730 1333.4278 1343.5330 1349.6526 1383.2619 1400.4725 1401.5130 1405.3054 1446.1156 1450.2315 1464.8177 1467.1675 1472.0314 1478.0810 1480.5380 1481.1914 1497.6925 1511.7027 1589.0134 1594.4769 1603.1451 1625.8717 2739.6976 2818.8886 2834.3281 2986.4529 2990.4992 3011.8798 3022.3897 3032.0338 3037.7936 3066.4411 3087.3691 3096.0560 3124.9234 3125.0722 3138.3220 3146.9027 3155.1014 3169.4946 3170.6086 3173.2686 3.2036 6.4157 3.7014 2.2687 6.2507 2.2455 4.5166 6.4354 3.9507 4.8656 3.9186 3.9812 3.6328 4.0766 4.0643 4.0577 4.8130 4.6712 2.2476 3.3256 2.9238 6.5890 2.9695 3.0457 5.0294 5.1913 3.9253 5.7125 5.0878 3.9051 3.8972 4.0930 4.6716 4.2023 4.1363 1.4908 1.8312 3.3557 2.7469 3.2902 1.6747 1.2540 1.8238 1.4772 3.0917 3.1811 3.7154 2.5794 1.3808 1.4048 1.9730 1.3820 1.5675 1.3122 2.7464 1.8533 3.3167 1.9595 2.5588 2.8001 2.7677 1.6215 1.4076 3.0247 1.9311 1.7503 1.2054 1.4562 1.1364 1.3668 1.8247 2.0878 1.2424 2.5629 1.7313 1.3965 1.5040 1.2190 1.3583 1.3140 1.6194 1.5775 1.9264 1.8135 2.2670 4.7017 2.3965 2.5457 2.1755 1.2775 2.5210 1.0880 1.4687 2.3552 1.1211 1.8548 1.0857 1.1029 6.4207 7.3369 7.2182 5.9930 7.8024 1.0703 1.0712 1.0709 1.0808 1.0610 1.0601 1.0737 1.0754 1.1022 1.1045 1.0960 1.0991 1.0899 1.0867 1.0898 1.0893 1.0948 1.0951 1.0991 1.0966 0.0002 0.0004 0.0010 0.0016 0.0066 0.0043 0.0130 0.0328 0.0353 0.0667 0.0665 0.0918 0.1036 0.1574 0.1892 0.2015 0.2483 0.2808 0.1367 0.2167 0.2863 0.6727 0.3254 0.4137 0.7219 0.9235 0.7736 1.2149 1.1598 0.9024 0.9222 1.0063 1.1849 1.1785 1.2366 0.4951 0.6158 1.1619 0.9681 1.2142 0.6563 0.5147 0.7623 0.6339 1.3563 1.4143 1.6852 1.2286 0.7103 0.7429 1.0488 0.7691 0.8785 0.7366 1.6089 1.0918 1.9572 1.1875 1.7105 1.9009 1.9396 1.1398 1.0263 2.2318 1.4641 1.3764 0.9606 1.1988 0.9445 1.1396 1.5416 1.7823 1.1025 2.2951 1.5697 1.3158 1.4367 1.1879 1.3336 1.2931 1.6351 1.6285 2.0180 1.9287 2.4330 5.3004 2.7693 2.9461 2.5314 1.5741 3.1239 1.3754 1.8627 3.0068 1.4430 2.3954 1.4035 1.4576 8.6450 10.9148 10.8122 9.0749 12.1521 4.7331 5.0152 5.0688 5.6794 5.5904 5.6660 5.7786 5.8248 5.9928 6.1188 6.1553 6.2071 6.2705 6.2528 6.3242 6.3559 6.4209 6.4815 6.5099 6.5059 0.2033 0.2720 0.0106 0.2005 0.6022 1.1245 1.3418 0.1792 0.4972 1.5529 3.2174 1.1971 0.5286 1.0678 0.8065 1.3888 1.6956 2.9039 5.0162 2.5064 0.9070 18.4458 4.8263 14.3520 7.4843 1.0996 1.6439 3.6683 2.1347 1.6737 2.4994 4.2479 2.1554 3.8433 8.5035 71.1460 22.6647 6.9566 3.1922 21.4169 41.6579 1.1188 8.9094 0.3361 5.0418 20.4874 10.6236 8.8133 2.6449 3.0180 5.1826 0.6987 0.4823 0.1412 24.6971 2.0913 41.8190 3.2988 1.7798 40.9120 0.4846 4.0143 7.4341 22.8447 10.6596 109.1423 9.5954 21.9340 1.0080 4.1624 0.2421 1.1583 1.3667 25.6903 0.9007 29.9330 19.9818 5.2878 9.4383 11.4379 39.0803 11.3485 18.7908 4.1165 22.7202 3.3570 14.2021 26.6104 5.2534 47.4626 48.3542 2.6655 30.7878 19.6546 17.7688 57.3907 5.6150 2.4607 36.2550 3.5354 0.1225 7.9125 11.3966 88.5671 61.4755 189.1757 18.5632 26.0457 22.3288 68.1492 54.7112 7.0803 1.3661 35.4446 41.5837 10.6127 3.6896 14.4645 2.0153 24.1582 5.1040 22.8431 0.4741 17 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.02 -0.04 0.05 0.00 0.01 -0.04 -0.01 0.01 -0.05 -0.03 -0.01 -0.06 -0.04 -0.01 0.17 -0.04 0.01 -0.16 0.06 0.02 0.19 0.05 0.03 -0.01 -0.10 -0.01 -0.13 -0.04 0.00 -0.07 0.02 0.01 -0.02 0.00 0.02 -0.03 0.01 0.00 -0.03 -0.01 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