Gaussian 09 GINC-KIMIK2030 CBGUSER 000184282 EM64L-G09RevD.01 14-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 266.18679999999983 0 1 AuxInfo=1/0/N:19,21,15,20,17,16,14,8,11,12,13,9,6,7,18,10,5,4,3,2,1/CRV:5.3,6.3,7.3,11.3,12.3,13.3,15.3,16.3,17.3,19.1/rA:42OOO1NC3C3CCC3C3CCC3C3CC3C3C3CCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s1s5;s6;s6;s4s9;s1s8;s7;s10;s9;s13;s13;s14s16;s2s3s12;s15;s2;s20;s7;s8;s8;s4;s11;s11;s12;s12;s14;s15;s15;s16;s17;s19;s19;s19;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-928.inp" -scrdir="/scratch/" chk=000184282.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000184282 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 4 4 4 5 5 6 6 7 7 8 8 8 9 9 10 11 11 12 12 12 13 13 14 14 15 15 15 16 16 17 19 19 19 20 20 20 21 21 21 7 11 18 20 18 5 10 25 6 7 8 9 12 22 11 23 24 10 14 13 26 27 18 28 29 15 16 17 30 19 31 32 17 33 34 35 36 37 21 38 39 40 41 42 1.452 1.4456 1.3841 1.4697 1.2041 1.4126 1.4119 1.0091 1.3885 1.4945 1.4824 1.4393 1.5363 1.1187 1.5368 1.1073 1.113 1.4377 1.4077 1.4171 1.1033 1.1057 1.5026 1.1202 1.1098 1.5029 1.3871 1.3826 1.0866 1.527 1.1114 1.109 1.4191 1.0891 1.0883 1.1031 1.0953 1.0973 1.5127 1.1058 1.104 1.0967 1.1055 1.0985 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 18 5 5 10 4 4 6 5 5 8 1 1 1 5 5 12 6 6 6 11 11 23 6 6 10 4 4 9 1 1 1 8 8 26 7 7 7 18 18 28 10 10 15 9 9 17 13 13 13 19 19 31 13 13 17 14 14 16 2 2 3 15 15 15 35 35 36 2 2 2 21 21 38 20 20 20 40 40 41 1 2 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 11 20 10 25 25 6 7 7 8 9 9 5 12 22 12 22 22 11 23 24 23 24 24 10 14 14 9 13 13 8 26 27 26 27 27 18 28 29 28 29 29 15 16 16 17 30 30 19 31 32 31 32 32 17 33 33 16 34 34 3 12 12 35 36 37 36 37 37 21 38 39 38 39 39 40 41 42 41 42 42 116.072 116.8966 107.0909 122.8928 124.1309 110.1753 125.5174 123.9871 121.8578 107.5458 130.5949 110.3938 103.1312 106.6918 115.8511 110.2685 109.9357 109.1297 111.6144 109.2031 110.4786 110.1489 106.2276 106.7074 133.6557 119.6363 108.3648 129.9763 121.5351 112.2199 108.6868 100.8936 111.6691 112.4112 110.4332 113.9868 107.7256 110.003 107.9077 110.1452 106.77 121.6638 116.8352 121.4899 118.5225 119.8387 121.6388 111.9942 109.6371 110.4719 109.4955 110.1896 104.8027 121.9747 119.7673 118.2571 121.4611 120.1665 118.371 121.3916 108.4613 130.0742 111.6645 111.2533 111.2922 107.7275 107.0744 107.6135 104.6376 108.7055 105.9816 113.3969 113.6812 109.9235 111.2588 111.3447 111.3635 107.8143 107.7726 107.0874 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 7 7 7 20 20 18 18 18 10 10 25 25 5 5 25 25 4 4 7 7 4 4 4 6 6 6 5 5 5 9 9 9 5 5 8 8 1 1 1 5 5 5 22 22 22 6 6 6 23 23 23 24 24 24 6 6 14 14 6 6 10 10 4 4 9 9 7 7 28 28 29 29 10 10 10 16 16 16 10 10 15 15 9 9 30 30 13 13 13 31 31 31 32 32 32 13 13 33 33 2 2 2 38 38 38 39 39 39 1 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 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 10 10 10 10 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 20 20 20 20 20 20 20 20 20 7 7 7 11 11 11 18 18 20 20 20 5 5 5 5 10 10 10 10 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 10 10 10 10 14 14 14 14 13 13 13 13 18 18 18 18 18 18 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 19 17 17 17 17 21 21 21 21 21 21 21 21 21 5 12 22 8 26 27 3 12 21 38 39 6 7 6 7 9 13 9 13 8 9 8 9 1 12 22 1 12 22 11 23 24 11 23 24 10 14 10 14 18 28 29 18 28 29 18 28 29 1 26 27 1 26 27 1 26 27 4 13 4 13 17 30 17 30 15 16 15 16 2 3 2 3 2 3 19 31 32 19 31 32 17 33 17 33 16 34 16 34 35 36 37 35 36 37 35 36 37 14 34 14 34 40 41 42 40 41 42 40 41 42 -40.7209 -165.0823 79.1023 61.3357 -62.6667 -178.796 3.7748 -179.0341 -156.6404 -35.1914 82.9212 -3.5013 -177.1939 -157.389 28.9185 3.1794 179.1019 156.6616 -27.4159 -177.9849 2.4128 -4.176 176.2216 -174.9886 -58.2797 67.3691 12.1557 128.8646 -105.4866 20.9952 143.3898 -99.4615 -159.5041 -37.1096 80.0392 -0.3925 179.8995 -179.9476 0.3443 88.0137 -31.692 -147.7138 -32.6933 -152.3989 91.5792 -158.5114 81.7829 -34.2389 -47.5692 74.7558 -160.4794 -170.6437 -48.3187 76.4461 72.3056 -165.3695 -40.6046 -1.7463 -178.0809 178.0106 1.6761 179.6186 -0.4205 -0.0597 179.9012 1.1578 -177.6492 176.6165 -2.1905 88.9675 -94.1662 -151.4296 25.4367 -35.2286 141.6376 91.3062 -146.9397 -31.9305 -89.9422 31.8119 146.8211 1.1827 -179.1847 -177.6265 2.0062 -0.9478 179.4808 179.0921 -0.4794 -67.8199 171.7794 51.7764 170.3448 49.9441 -70.0589 55.5759 -64.8248 175.1723 0.3806 179.9595 -179.2574 0.3215 170.1027 -69.6003 49.8459 51.7977 172.0948 -68.4591 -74.729 45.568 165.0142 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 245 252 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 42 42 42 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14196 NPrTT= 72135 LenC2= 12887 LenP2D= 41184. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 4.60D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 Using GEDIIS/GDIIS optimizer. local minimum Step number 44 out of a maximum of 245 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00134 0.00193 0.00223 0.00351 0.00372 0.00416 0.00461 0.00838 0.01168 0.01418 0.01525 0.01580 0.01753 0.01868 0.01980 0.02014 0.02096 0.02177 0.02181 0.02305 0.02544 0.03479 0.03662 0.04111 0.04218 0.04559 0.04705 0.05040 0.05264 0.05349 0.05419 0.05479 0.05596 0.05619 0.05649 0.05739 0.05778 0.06002 0.06216 0.08683 0.08915 0.09280 0.09445 0.09647 0.11452 0.11596 0.12305 0.12591 0.13015 0.13339 0.14655 0.14893 0.15322 0.15798 0.15959 0.16005 0.16008 0.16019 0.16104 0.16210 0.16820 0.18590 0.20080 0.20331 0.20956 0.21888 0.22147 0.22784 0.23490 0.23956 0.24465 0.25015 0.25564 0.25774 0.26103 0.27825 0.29331 0.30320 0.30591 0.31258 0.31654 0.31715 0.31926 0.32274 0.32410 0.32481 0.32661 0.32695 0.32754 0.32924 0.33034 0.33085 0.33181 0.33286 0.33418 0.33530 0.33992 0.34006 0.34037 0.34304 0.34591 0.34942 0.35056 0.35188 0.35338 0.36098 0.37434 0.39040 0.39787 0.41335 0.42071 0.42977 0.43847 0.44144 0.45740 0.46671 0.46977 0.49051 0.55438 0.95354 RFO step: Lambda=-1.23050976D-07. 1 2 3 0.00185635 0.00000161 0.00000000 0.00000086 0.00000012 0.00000012 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 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 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 2.78568 2.79655 2.66301 2.83152 2.35743 2.65437 2.65518 1.92458 2.63222 2.85333 2.85094 2.74047 2.93497 2.11128 2.92154 2.09460 2.09334 2.72329 2.68342 2.67971 2.10198 2.08260 2.87083 2.08447 2.08648 2.87577 2.67047 2.66050 2.07080 2.93651 2.08953 2.09674 2.69472 2.07344 2.07098 2.09001 2.08948 2.08740 2.89295 2.08576 2.08231 2.08985 2.08613 2.08394 1.96554 2.02548 1.89659 2.16345 2.17721 1.91523 2.19118 2.17456 2.12348 1.86888 2.29077 1.90762 1.85710 1.89000 2.03659 1.91039 1.85679 1.89583 1.94616 1.93293 1.90463 1.91570 1.86836 1.86863 2.33551 2.07901 1.87488 2.25977 2.14839 1.95234 1.90765 1.81953 1.92013 1.95372 1.90765 2.00193 1.85982 1.90160 1.89332 1.90244 1.90254 2.12830 2.02355 2.13129 2.06852 2.10832 2.10635 1.97872 1.90480 1.92077 1.89760 1.90324 1.85447 2.13226 2.07119 2.07971 2.11462 2.09075 2.07780 2.14774 1.91872 2.21667 1.94685 1.93556 1.92906 1.88297 1.87779 1.88938 1.93183 1.89050 1.81114 1.94478 1.95951 1.92059 1.91429 1.93799 1.93259 1.88791 1.88737 1.90241 -0.82148 -3.03471 1.25848 1.16841 -0.96246 -3.00032 0.02793 -3.12405 -1.51213 0.62477 2.66548 -0.03286 -3.10549 -2.86581 0.34474 0.02850 -3.13088 2.85845 -0.30094 -3.10844 0.02341 -0.03501 3.09684 -2.94335 -0.83630 1.27255 0.27711 2.38417 -1.79017 0.30212 2.40164 -1.80293 -2.82708 -0.72756 1.35105 -0.00555 -3.13850 3.12501 -0.00794 1.30874 -0.78653 -2.83687 -0.82489 -2.92016 1.31268 -2.96187 1.22604 -0.82430 -0.83819 1.28552 -2.87303 -2.96328 -0.83957 1.28507 1.27748 -2.88200 -0.75736 -0.01408 -3.13928 3.12037 -0.00483 3.13701 -0.00567 0.00487 -3.13780 0.03314 -3.11846 -3.12872 0.00287 1.61328 -1.53921 -2.59331 0.53739 -0.52383 2.60687 1.32370 -2.84169 -0.81304 -1.80726 0.31053 2.33919 -0.00116 3.13284 3.13040 -0.01878 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0.00014 0.00007 -0.00021 0.00003 0.00001 0.00000 0.00001 -0.00004 -0.00002 0.00000 -0.00004 0.00025 -0.00003 -0.00028 0.00012 -0.00007 0.00003 0.00005 0.00006 0.00000 -0.00007 -0.00051 -0.00039 -0.00041 0.00013 0.00007 0.00013 0.00107 0.00087 -0.00313 -0.00319 -0.00295 -0.00006 -0.00028 0.00002 -0.00020 0.00000 0.00015 -0.00008 0.00008 -0.00035 0.00010 -0.00013 0.00033 0.00081 0.00069 0.00072 0.00055 0.00043 0.00047 -0.00028 -0.00023 -0.00027 -0.00085 -0.00080 -0.00084 -0.00010 -0.00018 0.00041 0.00033 0.00016 0.00023 0.00017 0.00031 0.00038 0.00032 0.00023 0.00030 0.00024 0.00028 0.00025 0.00034 0.00027 0.00025 0.00033 0.00024 0.00021 0.00030 0.00006 -0.00008 0.00013 -0.00001 0.00005 0.00007 -0.00004 -0.00002 -0.00014 -0.00013 0.00003 0.00005 0.00070 0.00049 0.00059 0.00038 0.00064 0.00043 -0.00130 -0.00133 -0.00136 -0.00131 -0.00135 -0.00137 -0.00004 0.00006 -0.00002 0.00008 0.00005 -0.00008 0.00003 -0.00010 0.00014 0.00009 0.00011 0.00023 0.00019 0.00021 0.00018 0.00014 0.00016 -0.00001 0.00011 -0.00011 0.00001 0.00046 0.00051 0.00048 0.00053 0.00058 0.00054 0.00061 0.00065 0.00062 -0.00002 0.00013 -0.00010 0.00001 0.00008 0.00000 0.00008 0.00001 -0.00003 0.00002 0.00003 -0.00004 -0.00015 0.00002 -0.00004 -0.00002 0.00000 -0.00002 0.00001 -0.00002 -0.00002 0.00000 0.00013 0.00002 -0.00005 0.00004 0.00003 -0.00001 0.00000 0.00000 -0.00002 0.00002 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00002 0.00001 -0.00001 0.00004 0.00000 0.00002 0.00000 -0.00008 0.00051 -0.00004 0.00009 -0.00002 0.00001 0.00005 -0.00006 0.00003 0.00002 -0.00005 -0.00004 0.00004 0.00001 -0.00006 0.00001 0.00004 0.00006 -0.00005 -0.00009 0.00005 -0.00002 0.00004 0.00000 -0.00003 0.00003 0.00001 0.00001 -0.00001 -0.00001 -0.00009 -0.00005 0.00009 0.00004 0.00001 -0.00019 -0.00003 0.00018 -0.00003 0.00002 0.00005 0.00005 -0.00002 -0.00003 -0.00002 0.00000 0.00002 0.00000 -0.00009 0.00000 0.00004 0.00003 0.00002 0.00003 -0.00004 0.00001 -0.00002 0.00000 0.00001 0.00016 0.00011 -0.00027 -0.00001 0.00003 0.00002 0.00002 -0.00006 -0.00001 0.00005 -0.00013 0.00028 0.00001 -0.00032 0.00012 -0.00013 0.00005 0.00006 0.00007 0.00002 -0.00007 -0.00042 -0.00035 -0.00042 0.00005 0.00001 0.00006 0.00075 0.00060 -0.00385 -0.00389 -0.00366 0.00002 -0.00001 -0.00009 -0.00012 -0.00015 -0.00004 -0.00002 0.00009 -0.00028 0.00013 -0.00025 0.00015 0.00058 0.00056 0.00058 0.00055 0.00053 0.00054 -0.00012 -0.00005 -0.00008 -0.00064 -0.00057 -0.00060 -0.00022 -0.00019 0.00025 0.00027 0.00058 0.00076 0.00062 0.00064 0.00082 0.00068 0.00063 0.00081 0.00067 0.00023 0.00017 0.00027 0.00022 0.00016 0.00027 0.00015 0.00009 0.00020 0.00023 0.00013 0.00021 0.00010 -0.00009 -0.00001 -0.00006 0.00002 -0.00026 -0.00021 -0.00013 -0.00008 0.00133 0.00117 0.00115 0.00099 0.00121 0.00105 -0.00112 -0.00113 -0.00115 -0.00116 -0.00117 -0.00120 0.00003 0.00006 0.00007 0.00011 0.00001 -0.00007 -0.00007 -0.00015 0.00007 0.00003 0.00001 0.00016 0.00012 0.00009 0.00009 0.00005 0.00003 0.00001 0.00009 -0.00003 0.00005 0.00008 0.00012 0.00010 0.00020 0.00024 0.00022 0.00027 0.00030 0.00029 2.78566 2.79667 2.66291 2.83153 2.35751 2.65437 2.65525 1.92459 2.63220 2.85335 2.85097 2.74043 2.93483 2.11130 2.92150 2.09458 2.09334 2.72327 2.68343 2.67969 2.10196 2.08260 2.87096 2.08449 2.08643 2.87581 2.67050 2.66050 2.07080 2.93651 2.08950 2.09676 2.69470 2.07345 2.07098 2.09002 2.08948 2.08741 2.89296 2.08575 2.08235 2.08985 2.08615 2.08394 1.96546 2.02599 1.89655 2.16354 2.17719 1.91524 2.19123 2.17450 2.12351 1.86891 2.29072 1.90759 1.85714 1.89002 2.03653 1.91040 1.85683 1.89589 1.94611 1.93285 1.90468 1.91568 1.86840 1.86863 2.33548 2.07905 1.87489 2.25978 2.14838 1.95233 1.90756 1.81948 1.92022 1.95376 1.90766 2.00174 1.85979 1.90178 1.89329 1.90246 1.90259 2.12834 2.02353 2.13127 2.06850 2.10832 2.10636 1.97872 1.90471 1.92077 1.89764 1.90327 1.85449 2.13229 2.07115 2.07972 2.11461 2.09075 2.07782 2.14790 1.91883 2.21640 1.94685 1.93559 1.92908 1.88298 1.87773 1.88937 1.93188 1.89037 1.81142 1.94479 1.95920 1.92071 1.91417 1.93804 1.93265 1.88798 1.88739 1.90234 -0.82190 -3.03506 1.25806 1.16846 -0.96245 -3.00026 0.02868 -3.12345 -1.51598 0.62088 2.66182 -0.03284 -3.10549 -2.86591 0.34462 0.02835 -3.13093 2.85843 -0.30085 -3.10872 0.02353 -0.03526 3.09699 -2.94278 -0.83574 1.27312 0.27766 2.38469 -1.78963 0.30199 2.40159 -1.80302 -2.82773 -0.72813 1.35045 -0.00577 -3.13869 3.12526 -0.00767 1.30933 -0.78577 -2.83626 -0.82424 -2.91934 1.31336 -2.96124 1.22685 -0.82364 -0.83796 1.28569 -2.87275 -2.96306 -0.83941 1.28533 1.27763 -2.88191 -0.75716 -0.01386 -3.13916 3.12058 -0.00473 3.13692 -0.00568 0.00481 -3.13779 0.03288 -3.11867 -3.12884 0.00278 1.61462 -1.53803 -2.59216 0.53838 -0.52262 2.60792 1.32258 -2.84282 -0.81419 -1.80843 0.30936 2.33799 -0.00114 3.13290 3.13047 -0.01867 -0.00334 -3.13942 3.13926 0.00318 -1.04534 3.13852 1.04296 3.11610 1.01677 -1.07879 1.10111 -0.99821 -3.09377 0.00151 3.13763 -3.13250 0.00362 -3.06399 -0.97831 1.13761 1.11441 -3.08309 -0.96717 -1.04897 1.03671 -3.13055 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000150 0.000015 0.009270 0.001856 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.590369e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 2 2 3 4 4 4 5 5 6 6 7 7 8 8 8 9 9 10 11 11 12 12 12 13 13 14 14 15 15 15 16 16 17 19 19 19 20 20 20 21 21 21 7 11 18 20 18 5 10 25 6 7 8 9 12 22 11 23 24 10 14 13 26 27 18 28 29 15 16 17 30 19 31 32 17 33 34 35 36 37 21 38 39 40 41 42 1.4741 1.4799 1.4092 1.4984 1.2475 1.4046 1.4051 1.0184 1.3929 1.5099 1.5087 1.4502 1.5531 1.1172 1.546 1.1084 1.1077 1.4411 1.42 1.418 1.1123 1.1021 1.5192 1.1031 1.1041 1.5218 1.4132 1.4079 1.0958 1.5539 1.1057 1.1095 1.426 1.0972 1.0959 1.106 1.1057 1.1046 1.5309 1.1037 1.1019 1.1059 1.1039 1.1028 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 18 5 5 10 4 4 6 5 5 8 1 1 1 5 5 12 6 6 6 11 11 23 6 6 10 4 4 9 1 1 1 8 8 26 7 7 7 18 18 28 10 10 15 9 9 17 13 13 13 19 19 31 13 13 17 14 14 16 2 2 3 15 15 15 35 35 36 2 2 2 21 21 38 20 20 20 40 40 41 1 2 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 11 20 10 25 25 6 7 7 8 9 9 5 12 22 12 22 22 11 23 24 23 24 24 10 14 14 9 13 13 8 26 27 26 27 27 18 28 29 28 29 29 15 16 16 17 30 30 19 31 32 31 32 32 17 33 33 16 34 34 3 12 12 35 36 37 36 37 37 21 38 39 38 39 39 40 41 42 41 42 42 112.6174 116.0515 108.6666 123.9565 124.745 109.7345 125.5456 124.593 121.6662 107.0792 131.2517 109.2988 106.4039 108.2892 116.6879 109.4571 106.3862 108.6232 111.5068 110.7488 109.1271 109.7615 107.049 107.0648 133.8149 119.1186 107.4227 129.4754 123.094 111.8606 109.3004 104.2515 110.0153 111.9398 109.3001 114.7019 106.5599 108.9537 108.4791 109.0018 109.0074 121.9424 115.9408 122.1141 118.5175 120.7976 120.6848 113.3722 109.137 110.0521 108.7243 109.0477 106.2531 122.1694 118.6704 119.1587 121.159 119.7909 119.0493 123.0567 109.9346 127.0057 111.5466 110.8993 110.5272 107.8861 107.5894 108.2537 110.6857 108.3177 103.7708 111.4276 112.2718 110.0416 109.6809 111.0387 110.7294 108.1694 108.1385 109.0002 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 11 11 11 7 7 7 20 20 18 18 18 10 10 25 25 5 5 25 25 4 4 7 7 4 4 4 6 6 6 5 5 5 9 9 9 5 5 8 8 1 1 1 5 5 5 22 22 22 6 6 6 23 23 23 24 24 24 6 6 14 14 6 6 10 10 4 4 9 9 7 7 28 28 29 29 10 10 10 16 16 16 10 10 15 15 9 9 30 30 13 13 13 31 31 31 32 32 32 13 13 33 33 2 2 2 38 38 38 39 39 1 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 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 10 10 10 10 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 20 20 20 20 20 20 20 20 7 7 7 11 11 11 18 18 20 20 20 5 5 5 5 10 10 10 10 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 10 10 10 10 14 14 14 14 13 13 13 13 18 18 18 18 18 18 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 19 17 17 17 17 21 21 21 21 21 21 21 21 5 12 22 8 26 27 3 12 21 38 39 6 7 6 7 9 13 9 13 8 9 8 9 1 12 22 1 12 22 11 23 24 11 23 24 10 14 10 14 18 28 29 18 28 29 18 28 29 1 26 27 1 26 27 1 26 27 4 13 4 13 17 30 17 30 15 16 15 16 2 3 2 3 2 3 19 31 32 19 31 32 17 33 17 33 16 34 16 34 35 36 37 35 36 37 35 36 37 14 34 14 34 40 41 42 40 41 42 40 41 -47.0671 -173.8762 72.1057 66.9451 -55.145 -171.9058 1.6002 -178.9947 -86.6387 35.7966 152.721 -1.8825 -177.9312 -164.199 19.7523 1.6331 -179.3864 163.7769 -17.2426 -178.1006 1.341 -2.006 177.4357 -168.6417 -47.9162 72.9115 15.8774 136.6028 -102.5695 17.3101 137.604 -103.3003 -161.98 -41.6861 77.4096 -0.318 -179.8228 179.0499 -0.4549 74.9854 -45.0648 -162.5409 -47.2625 -167.3127 75.2112 -169.7026 70.2471 -47.229 -48.0246 73.655 -164.6123 -169.7834 -48.1039 73.6289 73.1943 -165.1262 -43.3934 -0.8069 -179.8677 178.784 -0.2767 179.7373 -0.3249 0.2792 -179.783 1.8988 -178.6748 -179.2622 0.1642 92.4343 -88.19 -148.5857 30.79 -30.0133 149.3624 75.8424 -162.8168 -46.5835 -103.5486 17.7922 134.0255 -0.0667 179.4985 179.3587 -1.0762 -0.1915 -179.8714 179.8706 0.1907 -59.8975 179.8224 59.7569 178.5303 58.2502 -61.8153 63.0838 -57.1962 -177.2618 0.0856 179.7678 -179.4775 0.2047 -175.5587 -56.0599 65.1744 63.8394 -176.6618 -55.4276 -60.1167 59.382 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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5.489506 2.492719 0.000000 6.273811 3.109404 5.331675 3.005082 4.202710 4.905299 5.101825 6.328858 4.367189 3.104076 6.921660 4.861070 2.853297 5.205782 2.213659 4.009547 5.041752 4.406426 1.105987 3.240710 4.221977 5.622526 7.046503 6.553421 2.444032 7.207038 7.891615 5.926829 4.474398 6.218598 3.109382 2.564004 4.408179 5.978714 0.000000 7.911266 4.755669 7.046224 4.393546 5.732346 6.405778 6.642733 7.886643 5.664069 4.300001 8.500527 6.406828 3.523828 6.296575 2.205255 4.478006 5.783139 6.083960 1.105705 4.802996 5.480284 6.987183 8.494700 8.191680 3.786061 8.657626 9.516592 7.447491 5.829368 7.369482 2.516054 2.516232 4.464617 6.582336 1.788004 0.000000 7.603412 4.655630 6.691702 4.212063 5.410086 5.744587 6.551285 7.155805 4.814471 3.699947 8.033753 6.497717 2.835962 5.189403 2.199690 3.435126 4.592650 5.924808 1.104602 4.390580 5.354457 7.105723 7.716571 7.288872 3.945052 8.344584 8.987087 7.578448 6.208733 6.199371 2.532999 3.105324 3.443198 5.298859 1.783738 1.791049 0.000000 5.044801 2.122003 2.439065 4.409644 4.405628 4.877440 4.685485 5.576664 5.136721 4.848049 5.981706 4.025765 5.512467 6.030910 5.818676 6.323520 6.555773 2.573104 4.937186 1.103734 2.190067 5.712567 6.584511 5.193078 4.267116 6.790377 6.520237 4.699190 4.437113 6.565872 6.782438 6.168558 7.055375 7.414212 3.974762 5.613821 4.907085 0.000000 5.849796 2.060430 3.755527 3.930673 4.498071 5.134244 5.056243 6.222100 5.010197 4.260599 6.732641 4.424120 4.535840 5.886670 4.452893 5.467917 6.070662 3.289238 3.317367 1.101909 2.199197 5.907863 7.142795 6.083262 3.527032 7.338636 7.483777 5.318576 4.415138 6.664606 5.349536 4.844766 6.024882 6.958758 2.386956 3.872971 3.329808 1.807217 0.000000 7.205396 3.446374 4.136438 6.224103 6.532918 7.237967 6.649825 8.059217 7.365715 6.741906 8.326696 5.574639 7.073662 8.247018 6.869280 7.970563 8.509062 4.212641 5.559640 2.169554 1.105903 7.524201 9.079063 7.734242 5.721308 9.053709 8.873058 6.111168 5.620339 8.904214 7.706800 7.176742 8.471691 9.339999 4.686139 5.796814 5.499667 2.552788 2.540247 0.000000 6.736886 2.729121 4.019483 5.515079 5.954477 6.940202 5.914485 7.898737 7.138667 6.290832 7.967383 4.681591 6.649135 8.212718 6.216273 7.776202 8.481269 3.650747 4.983821 2.185333 1.103935 6.599491 8.929703 7.811035 4.794722 8.518654 8.628001 5.233328 4.425036 8.984098 7.104223 6.266813 8.296909 9.425443 4.033486 5.044232 5.272286 3.108332 2.555261 1.789715 0.000000 6.076214 2.796365 2.862351 5.871239 5.895611 6.753457 5.627153 7.404547 7.219025 6.695327 7.360295 4.347111 7.335691 8.299732 7.245342 8.378315 8.812509 3.056650 6.165287 2.180552 1.102772 6.455807 8.490698 7.138435 5.372328 8.070460 7.824515 4.651959 4.489387 8.893698 8.221572 7.335229 9.047877 9.740140 5.124012 6.464362 6.360878 2.513912 3.110785 1.788425 1.796516 0.000000 0.3626777 0.2691060 0.1789900 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= 248 248 248 248 249 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14196 NPrTT= 72135 LenC2= 12793 LenP2D= 40544. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 5.07D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 247 247 247 247 247 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -939.198194870566 -939.203406544995 -0.005211674428 -939.452739191484 -0.249332646489 -938.767024780770 0.685714410714 -939.545156543481 -0.778131762711 -939.604643477014 -0.059486933533 -939.607321058220 -0.002677581205 -939.607387857582 -0.000066799362 -939.607401773118 -0.000013915536 -939.607406218357 -0.000004445239 -939.607464238558 -0.000058020201 -939.607465008454 -0.000000769896 -939.607464807838 0.000000200616 -939.607465081660 -0.000000273822 -939.607465089300 -0.000000007641 -939.607465091039 -0.000000001739 -939.607465091128 -0.000000000089 -939.607465091166 -0.000000000038 -939.607465091158 0.000000000008 -939.607465091 19 9.359002673522e+02 -5.691138016704e+03 2.065546380267e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=516428563. IVT= 212170 IEndB= 212170 NGot= 939524096 MDV= 431192546 LenX= 431192546 LenY= 431128601 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= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.96912531e-01 -7.76075451e-01 7.47432555e-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 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.013033732 -0.003843884 -0.007508720 0.009819129 -0.006716350 0.014317609 -0.034465784 0.016904743 -0.059076896 0.006059936 0.014540366 -0.010768157 0.008178374 -0.002047464 0.003803123 0.001485224 -0.007766118 0.003969292 -0.003386322 0.001418898 0.008291634 -0.002257219 0.010149547 -0.011446220 -0.006545528 -0.007238179 0.005523882 0.003871448 0.000730535 0.002696090 -0.004893671 0.010067883 -0.005867570 -0.021358290 0.000290303 0.015069895 -0.014378916 -0.000189390 0.012345955 -0.010705889 0.009997394 -0.001497109 0.006530916 -0.000084497 0.010835389 0.010718118 0.006678232 -0.010615047 0.015166244 -0.007484781 -0.003561807 0.019813245 -0.008333206 0.048774278 -0.003018438 -0.006687629 -0.002565481 -0.000310274 -0.001740982 -0.002190908 0.005511191 -0.008086184 0.001773326 0.000594630 -0.005605712 0.000085959 -0.000544300 0.001247931 0.001296855 -0.001072579 0.002499071 0.002425823 -0.003607918 -0.007942552 0.004405604 0.004858042 0.004676158 0.002409694 0.006451815 0.004818201 0.000822386 0.010481433 -0.001076369 0.000539935 0.002336890 -0.000269621 -0.004895670 0.001012386 0.005256937 -0.003724338 -0.001955180 0.000202041 -0.002689079 -0.000928020 -0.000608166 -0.000558138 0.004315429 -0.003325229 0.001589158 0.004024605 0.002138336 -0.002970823 0.005717289 0.002687412 0.000207681 0.000360000 -0.006427056 0.003858987 0.002929054 0.000362881 -0.004054577 0.002374362 -0.000062135 -0.000654785 0.000145537 -0.003299593 -0.004699905 0.001501538 -0.003495504 -0.004421675 -0.007151613 -0.002361650 -0.001958316 -0.004643166 0.000025382 0.000682663 0.059076896 0.009961490 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -939.627341226173 -939.627482329372 -0.000141103199 -939.627481425937 0.000000903435 -939.627458360982 0.000023064956 -939.627456771390 0.000001589592 -939.627459242243 -0.000002470854 -939.627459383941 -0.000000141697 -939.627459401179 -0.000000017238 -939.627459402134 -0.000000000955 -939.627459402457 -0.000000000323 -939.627459402499 -0.000000000043 -939.627459402485 0.000000000015 -939.627459402 12 9.349844923047e+02 -5.623852821808e+03 2.032560470145e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=516428563. IVT= 212170 IEndB= 212170 NGot= 939524096 MDV= 431192546 LenX= 431192546 LenY= 431128601 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= 31878 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 O O O O O O O O O O O O O O O O O O O O O O O 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S 1.13243 0.85932 0.94890 0.91699 1.14480 1.01369 1.24133 0.38186 0.22324 0.38504 1.13243 0.85928 0.95093 0.89815 1.16438 1.09420 1.14894 0.36638 0.30245 0.37757 1.13254 0.85914 0.97892 0.85104 1.08820 1.18506 1.10133 0.33181 0.41399 0.27251 1.15912 0.83109 0.82071 0.76481 0.98326 1.02940 1.10824 0.15713 0.24728 0.37417 1.17430 0.81388 0.74962 0.37541 0.87062 0.84789 0.87156 -0.04955 0.11120 0.11244 1.17426 0.81390 0.73825 0.42131 0.88765 0.88028 0.85621 -0.08261 0.04978 0.10137 1.17442 0.81397 0.73575 0.60743 0.84647 0.82169 0.88379 0.07949 0.04344 0.10894 1.17423 0.81420 0.72245 0.64846 0.88024 0.89903 0.91010 0.10226 0.17137 0.17714 1.17430 0.81380 0.74802 0.45602 0.90702 0.86864 0.85289 -0.06308 -0.02964 0.08488 1.17430 0.81376 0.75305 0.38494 0.85701 0.90418 0.83701 0.01892 0.09873 0.15654 1.17443 0.81415 0.74513 0.61939 0.88072 0.76286 0.93167 0.13629 0.09295 0.16769 1.17423 0.81411 0.72634 0.67365 0.93459 0.88145 0.87905 0.21608 0.10198 0.12656 1.17434 0.81395 0.75001 0.38243 0.89464 0.86309 0.84036 -0.17593 -0.02312 0.04037 1.17436 0.81404 0.74724 0.56727 0.89836 0.88172 0.83866 0.09558 0.21613 0.21080 1.17426 0.81421 0.71999 0.67901 0.92159 0.85577 0.89586 0.22746 0.08399 0.17554 1.17438 0.81406 0.74843 0.57443 0.90979 0.86895 0.83372 0.17293 0.16958 0.18171 1.17439 0.81415 0.75150 0.51914 0.91035 0.86178 0.83700 0.09517 0.08447 0.19503 1.17468 0.81388 0.80747 0.25527 0.76197 0.78292 0.87688 0.09166 0.09312 0.06877 1.17427 0.81435 0.72542 0.68784 0.90607 0.87520 0.91512 0.20743 0.15833 0.21972 1.17444 0.81419 0.75044 0.60988 0.94891 0.83467 0.78953 0.15273 0.06996 0.11277 1.17423 0.81440 0.72764 0.67430 0.91163 0.88028 0.92621 0.19615 0.14339 0.21403 0.51237 0.26856 0.50961 0.27975 0.51063 0.25276 0.49085 0.18569 0.51388 0.29409 0.51625 0.25948 0.50360 0.23469 0.50859 0.27683 0.51618 0.25033 0.51420 0.26603 0.51303 0.28241 0.51648 0.25773 0.51663 0.26617 0.51392 0.27019 0.51108 0.27027 0.51004 0.26048 0.50992 0.24740 0.51702 0.26231 0.50693 0.27460 0.50891 0.26903 0.50826 0.24047 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 O O O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.247579 -0.294703 -0.214539 -0.475205 0.122640 0.159592 -0.115406 -0.499473 0.187162 0.001563 -0.325263 -0.528028 0.439871 -0.444151 -0.547685 -0.447977 -0.242986 0.273363 -0.683746 -0.257518 -0.662262 0.219077 0.210637 0.236608 0.323460 0.192038 0.224268 0.261702 0.214576 0.233489 0.219768 0.204554 0.225790 0.217201 0.215891 0.218653 0.229472 0.242676 0.220668 0.218469 0.222062 0.251268 0.00000 5.49556401e-01 -6.74390182e-01 8.10506625e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.3968 -1.7141 2.0601 3.0222 -135.6735 -108.4257 -120.0004 -2.1042 -7.3278 -2.5680 -14.3070 12.9408 1.3662 -2.1042 -7.3278 -2.5680 51.3623 38.0110 9.8559 -21.1445 -8.9512 18.1541 -11.8869 10.3745 -21.2692 -11.2681 -4486.7545 -3132.8888 -745.2207 -125.6360 -102.1937 -97.7586 43.4382 32.6097 27.2435 -1271.8390 -860.5643 -642.0131 -45.1707 33.2132 -24.3318 0 -939.6274594 3.24E-9 2.213E-5 -10.6368763,9.6211643,1.015712,-1.5643934,-5.4480345,-1.9092526 C01 [X(C17H21N1O3)] 0.5495564 -0.6743902 0.8105066 @ -0.000020785 -0.000046180 0.000003785 -0.000076670 0.000013421 -0.000065508 -0.000042378 0.000039165 -0.000018223 -0.000032204 -0.000000432 0.000024763 0.000003540 -0.000006906 -0.000022934 0.000021823 -0.000004506 0.000029114 -0.000021830 -0.000004460 -0.000009653 -0.000023059 0.000019155 0.000002236 -0.000005203 -0.000008786 -0.000006639 0.000014728 0.000011077 -0.000006584 0.000043715 0.000041970 -0.000018972 -0.000000709 0.000039524 0.000034359 -0.000022197 0.000007889 0.000013893 -0.000003027 0.000002054 -0.000005159 0.000007135 -0.000018206 0.000013106 0.000004869 0.000021492 -0.000008837 0.000007422 -0.000002015 0.000014018 0.000116942 -0.000064447 0.000024262 -0.000000253 0.000004027 0.000011074 0.000051112 0.000054046 0.000034577 0.000003588 -0.000039012 -0.000020711 -0.000001307 -0.000004188 0.000003145 0.000000565 -0.000005348 0.000004119 -0.000000421 -0.000003769 0.000002274 0.000002941 -0.000013502 -0.000008707 -0.000011086 -0.000006436 0.000000455 -0.000005535 -0.000006631 0.000000598 -0.000006437 -0.000000628 -0.000009780 -0.000008260 -0.000003125 -0.000013108 0.000000962 0.000006671 0.000005523 -0.000003777 0.000008510 -0.000002036 0.000000664 0.000002795 0.000004451 0.000001731 -0.000000016 0.000006252 0.000001885 0.000003640 0.000002514 -0.000004844 0.000005288 -0.000006570 0.000002035 -0.000001201 0.000000144 -0.000000247 0.000000328 -0.000003331 -0.000017647 0.000004413 0.000004134 0.000002028 -0.000032722 0.000000265 0.000011857 0.000001998 -0.000009844 -0.000001455 -0.000003598 0.000004031 0.000009789 -0.000011347 -0.000006495 266.18679999999983 AuxInfo=1/0/N:19,21,15,20,17,16,14,8,11,12,13,9,6,7,18,10,5,4,3,2,1/CRV:5.3,6.3,7.3,11.3,12.3,13.3,15.3,16.3,17.3,19.1/rA:42OOO1NC3C3CCC3C3CCC3C3CC3C3C3CCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s1s5;s6;s6;s4s9;s1s8;s7;s10;s9;s13;s13;s14s16;s2s3s12;s15;s2;s20;s7;s8;s8;s4;s11;s11;s12;s12;s14;s15;s15;s16;s17;s19;s19;s19;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000184282 EM64L-G09RevD.01 14-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C17H21NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 266.18679999999983 0 1 AuxInfo=1/0/N:19,21,15,20,17,16,14,8,11,12,13,9,6,7,18,10,5,4,3,2,1/CRV:5.3,6.3,7.3,11.3,12.3,13.3,15.3,16.3,17.3,19.1/rA:42OOO1NC3C3CCC3C3CCC3C3CC3C3C3CCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s1s5;s6;s6;s4s9;s1s8;s7;s10;s9;s13;s13;s14s16;s2s3s12;s15;s2;s20;s7;s8;s8;s4;s11;s11;s12;s12;s14;s15;s15;s16;s17;s19;s19;s19;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2926.inp" -scrdir="/scratch/" chk=000184282-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000184282 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000223 0.000059 0.112900 0.026700 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.359748e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1716.6803800997 252 588 252 77 77 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 42 42 42 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 0 266.18679999999983 AuxInfo=1/0/N:19,21,15,20,17,16,14,8,11,12,13,9,6,7,18,10,5,4,3,2,1/CRV:5.3,6.3,7.3,11.3,12.3,13.3,15.3,16.3,17.3,19.1/rA:42OOO1NC3C3CCC3C3CCC3C3CC3C3C3CCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s1s5;s6;s6;s4s9;s1s8;s7;s10;s9;s13;s13;s14s16;s2s3s12;s15;s2;s20;s7;s8;s8;s4;s11;s11;s12;s12;s14;s15;s15;s16;s17;s19;s19;s19;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.174503 0.000000 3.377451 2.336654 0.000000 3.778437 3.082559 4.513196 0.000000 2.433948 3.256237 3.901641 1.404634 0.000000 2.820301 4.264059 4.590581 2.287904 1.392913 0.000000 1.474116 3.304583 3.378705 2.592067 1.509920 2.570643 0.000000 2.506784 5.215814 4.866274 3.723129 2.534286 1.508654 3.042756 0.000000 4.239826 4.671562 5.483770 2.294233 2.286873 1.450194 3.751090 2.695234 0.000000 4.668662 4.026584 5.421002 1.405060 2.282659 2.325165 3.743591 3.812311 1.441100 0.000000 1.479868 5.300610 4.638863 4.156511 2.776333 2.481102 2.457831 1.546014 3.889250 4.693405 0.000000 2.424527 2.398663 2.479021 3.201699 2.607401 3.813460 1.553120 4.363992 4.813786 4.503132 3.780587 0.000000 6.076693 4.817402 6.509676 2.553114 3.671289 3.688059 5.084032 5.131144 2.513803 1.418039 6.093312 5.684209 0.000000 5.436014 5.894203 6.643281 3.630193 3.691958 2.640242 5.121709 3.429826 1.420004 2.466735 4.842983 6.205345 2.906851 0.000000 6.891048 4.880161 6.933528 3.123531 4.485235 4.878153 5.688331 6.377559 3.911959 2.571011 7.142115 5.978927 1.521792 4.428601 0.000000 6.917555 5.981441 7.475395 3.758814 4.630874 4.242320 6.122811 5.497359 2.823788 2.400213 6.691489 6.866516 1.413152 2.468417 2.568913 0.000000 6.656842 6.442040 7.537799 4.177468 4.645668 3.847158 6.144331 4.810161 2.430529 2.793523 6.175997 7.090008 2.485204 1.407878 3.888246 1.425983 0.000000 3.110565 1.409205 1.247498 3.488537 3.067961 4.041371 2.586913 4.629890 4.857462 4.558138 4.409532 1.519178 5.627258 6.137887 5.930120 6.728284 6.949089 0.000000 7.113982 4.206971 6.397337 3.570939 4.879702 5.424569 5.927309 6.896405 4.625223 3.314564 7.612811 5.846208 2.570366 5.235628 1.553935 3.551958 4.780903 5.475687 0.000000 5.280737 1.498376 2.764320 4.113091 4.373750 5.094075 4.629516 5.998952 5.275744 4.690878 6.314640 3.792028 5.238090 6.274244 5.273194 6.217428 6.675670 2.466914 4.268250 0.000000 6.312405 2.491844 3.332685 5.432283 5.693617 6.531318 5.685610 7.366255 6.783944 6.126217 7.503813 4.531299 6.593957 7.802233 6.399889 7.618046 8.162680 3.241381 5.213092 1.530881 0.000000 2.110665 4.120852 4.356836 2.998517 2.156832 3.177205 1.117240 3.608129 4.272976 4.176418 2.798460 2.153938 5.445612 5.620826 5.947823 6.517291 6.595921 3.497229 6.362764 5.539322 6.512999 0.000000 3.444823 6.242097 5.972948 4.396604 3.358173 2.175022 3.957734 1.108413 2.969306 4.246455 2.177551 5.375032 5.440910 3.324018 6.786645 5.586949 4.708551 5.719940 7.487805 7.007804 8.412486 4.323275 0.000000 2.872966 5.252822 4.595099 4.294207 3.157979 2.165008 3.616389 1.107746 3.151768 4.306687 2.185254 4.683081 5.563390 3.698903 6.832632 5.835821 5.064060 4.622796 7.166996 5.800219 7.144252 4.380786 1.782039 0.000000 4.244546 2.622714 4.441421 1.018445 2.146701 3.245979 2.898153 4.622683 3.262273 2.154651 4.879963 3.030101 2.912660 4.543807 2.972048 4.269824 4.924984 3.287823 3.138618 3.729709 4.881826 3.230862 5.363358 5.137752 0.000000 2.124947 5.837505 5.449979 4.268078 3.016077 2.845374 2.674015 2.191940 4.127032 4.829786 1.112322 4.123519 6.182181 5.075671 7.175847 6.803398 6.344483 5.034533 7.822405 6.990531 8.173365 2.557473 2.443553 3.095332 4.982458 0.000000 2.051231 6.047925 4.992469 5.216504 3.821879 3.443622 3.353220 2.208597 4.817266 5.721524 1.102066 4.475344 7.114873 5.631229 8.199668 7.638413 7.010562 5.007131 8.616269 6.970646 8.084463 3.686518 2.631558 2.454124 5.915794 1.806139 0.000000 2.494260 3.276300 2.675619 4.250025 3.493039 4.577820 2.146038 4.833053 5.725692 5.541512 3.941042 1.103054 6.761127 7.097096 7.067538 7.919676 8.068081 2.141707 6.927078 4.551116 5.064989 2.502981 5.826871 5.108109 4.105444 4.271312 4.418125 0.000000 3.365604 2.452611 3.284271 3.136582 2.983084 4.341089 2.178354 5.126173 5.130844 4.525006 4.605045 1.104118 5.538991 6.543840 5.569280 6.838377 7.266278 2.149248 5.422532 3.930411 4.537630 2.382940 6.070222 5.559481 2.661816 4.757018 5.394871 1.796974 0.000000 5.593756 6.601748 7.023302 4.487431 4.261117 2.986940 5.557245 3.277140 2.193322 3.469297 4.775056 6.735597 4.002617 1.095817 5.524368 3.463181 2.181179 6.667573 6.297052 6.953075 8.481554 6.069244 2.916558 3.411791 5.448598 5.056265 5.394321 7.528378 7.205610 0.000000 7.923463 5.952535 8.016114 4.164052 5.497911 5.765999 6.738255 7.238415 4.656938 3.446989 8.078881 7.075668 2.154474 4.906477 1.105731 2.662477 4.080134 7.029465 2.177271 6.246275 7.323833 6.944879 7.537252 7.700445 4.057004 8.062733 9.136581 8.160285 6.640550 5.979892 0.000000 6.674177 4.865431 6.947435 2.947858 4.327694 4.939861 5.354829 6.432491 4.197307 2.801051 6.985600 5.630419 2.169061 4.923773 1.109547 3.360643 4.573872 5.832080 2.184305 5.526108 6.569460 5.428304 6.855829 7.022008 2.634884 6.886149 8.074298 6.674909 5.075150 6.000867 1.772142 0.000000 7.990989 6.763463 8.391953 4.690351 5.669380 5.337841 7.143333 6.588825 3.920740 3.400130 7.785239 7.809311 2.165338 3.450963 2.767935 1.097218 2.182194 7.630000 3.702509 6.885669 8.205665 7.505390 6.643126 6.905987 5.065869 7.871598 8.734344 8.882042 7.698356 4.354753 2.417923 3.648128 0.000000 7.593413 7.464763 8.487202 5.272617 5.689856 4.785128 7.175059 5.569862 3.428304 3.889073 7.000751 8.150091 3.462320 2.171702 4.748345 2.179927 1.095912 7.966963 5.620816 7.596475 9.072866 7.624508 5.321666 5.742275 6.015391 7.170617 7.759197 9.111761 8.354869 2.511596 4.748814 5.489506 2.492718 0.000000 6.273811 3.109403 5.331674 3.005082 4.202710 4.905299 5.101825 6.328858 4.367188 3.104075 6.921660 4.861069 2.853297 5.205782 2.213659 4.009547 5.041752 4.406426 1.105988 3.240710 4.221977 5.622525 7.046503 6.553420 2.444032 7.207037 7.891615 5.926829 4.474399 6.218598 3.109382 2.564004 4.408180 5.978714 0.000000 7.911266 4.755669 7.046224 4.393546 5.732347 6.405778 6.642733 7.886643 5.664069 4.300001 8.500528 6.406829 3.523829 6.296576 2.205255 4.478006 5.783139 6.083961 1.105705 4.802996 5.480284 6.987183 8.494701 8.191680 3.786062 8.657625 9.516592 7.447492 5.829369 7.369481 2.516054 2.516232 4.464617 6.582336 1.788004 0.000000 7.603412 4.655630 6.691703 4.212064 5.410086 5.744587 6.551285 7.155805 4.814471 3.699947 8.033753 6.497717 2.835962 5.189403 2.199690 3.435126 4.592649 5.924809 1.104603 4.390581 5.354457 7.105723 7.716572 7.288872 3.945052 8.344584 8.987087 7.578448 6.208734 6.199370 2.532998 3.105323 3.443198 5.298859 1.783738 1.791049 0.000000 5.044802 2.122003 2.439065 4.409644 4.405629 4.877440 4.685486 5.576664 5.136721 4.848049 5.981707 4.025766 5.512467 6.030910 5.818676 6.323520 6.555773 2.573105 4.937186 1.103734 2.190067 5.712567 6.584512 5.193079 4.267116 6.790376 6.520238 4.699190 4.437113 6.565872 6.782438 6.168558 7.055375 7.414212 3.974762 5.613821 4.907086 0.000000 5.849797 2.060430 3.755527 3.930674 4.498071 5.134244 5.056244 6.222101 5.010197 4.260599 6.732641 4.424121 4.535841 5.886671 4.452893 5.467917 6.070663 3.289238 3.317368 1.101909 2.199197 5.907863 7.142796 6.083262 3.527032 7.338636 7.483777 5.318576 4.415138 6.664606 5.349536 4.844766 6.024882 6.958758 2.386956 3.872972 3.329809 1.807217 0.000000 7.205397 3.446374 4.136439 6.224103 6.532918 7.237967 6.649826 8.059218 7.365715 6.741906 8.326697 5.574640 7.073663 8.247018 6.869280 7.970563 8.509063 4.212641 5.559641 2.169554 1.105904 7.524201 9.079064 7.734242 5.721308 9.053709 8.873059 6.111169 5.620339 8.904214 7.706800 7.176742 8.471692 9.339999 4.686139 5.796814 5.499668 2.552788 2.540247 0.000000 6.736886 2.729121 4.019483 5.515079 5.954478 6.940202 5.914485 7.898737 7.138666 6.290832 7.967383 4.681591 6.649136 8.212718 6.216273 7.776202 8.481269 3.650746 4.983822 2.185333 1.103934 6.599491 8.929703 7.811034 4.794722 8.518653 8.628001 5.233329 4.425036 8.984097 7.104224 6.266813 8.296910 9.425443 4.033486 5.044232 5.272287 3.108332 2.555261 1.789715 0.000000 6.076215 2.796365 2.862351 5.871239 5.895611 6.753457 5.627153 7.404547 7.219025 6.695327 7.360295 4.347111 7.335691 8.299732 7.245342 8.378316 8.812510 3.056651 6.165287 2.180552 1.102772 6.455808 8.490698 7.138435 5.372328 8.070459 7.824516 4.651960 4.489387 8.893697 8.221572 7.335229 9.047877 9.740139 5.124012 6.464362 6.360879 2.513911 3.110785 1.788424 1.796515 0.000000 C17H21NO3 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 0 266.18679999999983 AuxInfo=1/0/N:19,21,15,20,17,16,14,8,11,12,13,9,6,7,18,10,5,4,3,2,1/CRV:5.3,6.3,7.3,11.3,12.3,13.3,15.3,16.3,17.3,19.1/rA:42OOO1NC3C3CCC3C3CCC3C3CC3C3C3CCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s1s5;s6;s6;s4s9;s1s8;s7;s10;s9;s13;s13;s14s16;s2s3s12;s15;s2;s20;s7;s8;s8;s4;s11;s11;s12;s12;s14;s15;s15;s16;s17;s19;s19;s19;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3626777 0.2691060 0.1789900 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14196 NPrTT= 72135 LenC2= 12793 LenP2D= 40544. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 5.07D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 247 247 247 247 247 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -939.224452454605 -939.177154761914 0.047297692690 -939.427262167189 -0.250107405275 -938.883705361263 0.543556805927 -939.586274354350 -0.702568993087 -939.622025689796 -0.035751335447 -939.627290970601 -0.005265280805 -939.627475673977 -0.000184703376 -939.627495294172 -0.000019620195 -939.627499798568 -0.000004504396 -939.627374202607 0.000125595961 -939.627374920359 -0.000000717752 -939.627374682307 0.000000238052 -939.627375098897 -0.000000416590 -939.627375102384 -0.000000003487 -939.627375102770 -0.000000000386 -939.627375102816 -0.000000000046 -939.627375102823 -0.000000000007 -939.627375103 18 9.349848917591e+02 -5.623853596570e+03 2.032560949608e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=516428983. IVT= 212590 IEndB= 212590 NGot= 939524096 MDV= 431192126 LenX= 431192126 LenY= 431128181 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= 31878 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= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 939523420 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=516228701. 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= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.35D-14 1.00D-09 XBig12= 4.07D+02 1.03D+01. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.35D-14 1.00D-09 XBig12= 1.20D+02 2.44D+00. 126 vectors produced by pass 2 Test12= 1.35D-14 1.00D-09 XBig12= 3.44D-01 4.17D-02. 126 vectors produced by pass 3 Test12= 1.35D-14 1.00D-09 XBig12= 9.62D-05 5.98D-04. 77 vectors produced by pass 4 Test12= 1.35D-14 1.00D-09 XBig12= 1.37D-08 9.43D-06. 5 vectors produced by pass 5 Test12= 1.35D-14 1.00D-09 XBig12= 1.60D-12 7.63D-08. 3 vectors produced by pass 6 Test12= 1.35D-14 1.00D-09 XBig12= 1.01D-15 2.21D-09. InvSVY: IOpt=1 It= 1 EMax= 4.62D-14 Solved reduced A of dimension 589 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 197.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 228.919 -20.245 211.884 22.137 18.677 151.991 410.851 -48.636 351.722 56.766 67.263 299.338 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4400S 2017-10-14T06:22:54.000+02:00 -18.80558 -18.76417 -18.76002 -14.03543 -10.02915 -9.97456 -9.95597 -9.94330 -9.93157 -9.92863 -9.92253 -9.90667 -9.90360 -9.90053 -9.89717 -9.89552 -9.89501 -9.89342 -9.89154 -9.89139 -9.89053 -1.00395 -0.93738 -0.92852 -0.89112 -0.76214 -0.73584 -0.73139 -0.70270 -0.69729 -0.66772 -0.65721 -0.64509 -0.60268 -0.58004 -0.56987 -0.56515 -0.53687 -0.52137 -0.49587 -0.49026 -0.46966 -0.45809 -0.44057 -0.43839 -0.43003 -0.41887 -0.40591 -0.40313 -0.39828 -0.39035 -0.38349 -0.38053 -0.37448 -0.36891 -0.36447 -0.35277 -0.34930 -0.34812 -0.34184 -0.33673 -0.33028 -0.32815 -0.32018 -0.31426 -0.30597 -0.29660 -0.29447 -0.28381 -0.28303 -0.26494 -0.25617 -0.23140 -0.22647 -0.20805 -0.19143 -0.17167 -0.04936 -0.03727 -0.00802 0.02453 0.03678 0.05474 0.06579 0.07624 0.09019 0.09409 0.09782 0.10353 0.10825 0.11717 0.12086 0.12349 0.12786 0.13465 0.13599 0.14357 0.15036 0.15355 0.15489 0.15906 0.16305 0.16927 0.17405 0.17813 0.17822 0.18080 0.18515 0.18852 0.19233 0.19518 0.19955 0.20177 0.21099 0.22178 0.22894 0.23179 0.23722 0.23892 0.24348 0.25232 0.26060 0.27147 0.27395 0.27936 0.27980 0.28487 0.29244 0.30085 0.30423 0.31204 0.31660 0.32435 0.33065 0.33750 0.34431 0.35400 0.35782 0.36308 0.36989 0.37147 0.37897 0.38029 0.38333 0.39467 0.39648 0.40948 0.41520 0.42391 0.42888 0.43392 0.44328 0.44465 0.45243 0.45856 0.47356 0.47687 0.48218 0.49887 0.50608 0.51808 0.52583 0.53722 0.53902 0.55115 0.57453 0.58139 0.58870 0.60041 0.61317 0.62027 0.63306 0.64944 0.65359 0.68268 0.69425 0.73011 0.74840 0.75296 0.78052 0.81691 0.82417 0.83951 0.85803 0.86171 0.86962 0.87806 0.90449 0.91083 0.91733 0.91881 0.94070 0.94707 0.95561 0.96485 0.97064 0.99404 0.99967 1.00339 1.02229 1.03885 1.04815 1.08242 1.08419 1.08845 1.10152 1.10669 1.10765 1.11561 1.12906 1.14177 1.14741 1.16405 1.16704 1.18169 1.18850 1.19782 1.21476 1.23835 1.25968 1.29077 1.30373 1.33050 1.36567 1.40643 1.45406 1.46681 1.54785 1.68066 1.69505 1.78076 22.32502 22.42770 22.48739 22.51136 22.55104 22.56890 22.58768 22.60442 22.61680 22.63297 22.64376 22.65834 22.68045 22.69470 22.72989 22.79126 22.83294 31.54623 41.50124 41.53345 41.55132 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 O O O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.247641 -0.294664 -0.214412 -0.475101 0.122628 0.159737 -0.115206 -0.499839 0.187409 0.001341 -0.325097 -0.528011 0.440054 -0.444121 -0.547909 -0.448038 -0.243024 0.272963 -0.683651 -0.257384 -0.662079 0.218985 0.210657 0.236636 0.323469 0.191980 0.224241 0.261689 0.214579 0.233472 0.219814 0.204577 0.225786 0.217232 0.215878 0.218648 0.229454 0.242650 0.220638 0.218429 0.222008 0.251224 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 O O O N C C C C C C C C C C C C C C C C C -0.247641 -0.294664 -0.214412 -0.151632 0.122628 0.159737 0.103779 -0.052546 0.187409 0.001341 0.091124 -0.051743 0.440054 -0.210649 -0.123518 -0.222253 -0.025792 0.272963 -0.019671 0.205905 0.029581 0.00000 -4.15709284e-01 7.68288954e-01 8.06660703e-01 2.28919108e+02 -2.02454364e+01 2.11883731e+02 2.21370261e+01 1.86771159e+01 1.51990890e+02 -16.2244 -10.5673 -0.8630 -0.0006 -0.0002 0.0005 3.8588 19.6770 39.3713 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -12.5249 19.2762 39.3457 56.0161 62.5869 78.5461 89.5470 106.4899 127.5981 133.3831 175.5649 192.8905 210.0769 226.9678 257.9725 266.0470 283.1493 299.5885 322.1841 339.2670 370.4458 409.4366 419.2119 451.1720 477.5746 499.7895 505.9070 541.1381 545.7339 566.6397 586.2708 604.3706 640.2476 672.4026 718.7907 732.9189 745.5785 752.5563 781.3914 796.5220 799.7180 814.6914 827.2407 853.0051 873.1590 891.0092 903.5204 930.0827 955.7229 959.7417 982.2876 1000.2368 1015.9150 1031.6779 1034.0329 1058.5062 1064.0347 1074.7212 1095.1514 1107.4313 1123.9992 1155.7192 1161.4589 1172.1568 1192.0744 1218.6576 1233.7628 1238.1035 1239.8717 1252.0187 1266.3776 1278.3798 1279.2095 1308.8686 1315.1518 1320.0043 1345.3240 1355.9560 1358.2689 1372.7049 1387.6493 1390.3679 1399.0743 1429.4633 1439.6088 1453.8146 1457.9056 1458.2810 1463.2112 1466.2157 1471.3060 1475.9461 1484.3221 1489.0094 1492.5264 1587.0178 1598.1098 1625.3231 1661.3799 2877.6595 2948.4381 2968.7337 2973.2410 2978.1705 2992.3460 3022.4792 3028.5427 3031.5080 3033.9561 3072.7321 3082.7270 3086.2681 3086.6766 3092.6896 3099.3103 3115.9827 3118.1201 3130.8149 3154.1468 3598.0501 3.5297 3.9253 4.4149 2.8918 3.7113 3.8822 3.9162 3.9820 3.0127 4.3731 3.4583 1.7150 1.2358 2.1233 2.8312 3.5157 2.4564 2.2429 2.7932 3.8853 2.7675 4.6118 3.6224 3.1543 1.5458 3.7121 3.5840 3.6827 4.2385 3.9140 3.9147 4.1561 4.3632 6.4769 3.3768 2.8512 3.5122 1.8830 1.3333 1.9156 2.3198 1.8646 3.9517 3.7743 2.8508 1.4182 2.9891 2.5648 2.4462 1.3263 2.6042 2.4838 2.9883 2.3647 3.4711 2.3693 2.0127 1.8582 2.1656 1.7344 2.6285 1.7010 2.6239 1.2261 1.2455 1.2845 1.9167 1.3522 1.5904 1.5217 1.5409 1.3762 1.1555 1.3854 1.7225 1.6708 1.3901 1.5209 1.3494 1.8523 1.2393 1.2346 2.9353 4.1235 1.1460 1.1396 1.0889 1.1713 1.0474 3.1827 1.0543 1.0961 1.0519 1.3688 2.0545 8.3580 6.7114 6.9887 9.6312 1.0814 1.0690 1.0635 1.0594 1.0356 1.0360 1.1006 1.0598 1.0592 1.0966 1.0994 1.1008 1.0967 1.0979 1.1028 1.1025 1.0866 1.1060 1.0904 1.0988 1.0797 0.0003 0.0009 0.0040 0.0053 0.0086 0.0141 0.0185 0.0266 0.0289 0.0458 0.0628 0.0376 0.0321 0.0644 0.1110 0.1466 0.1160 0.1186 0.1708 0.2635 0.2238 0.4555 0.3751 0.3783 0.2077 0.5463 0.5405 0.6354 0.7437 0.7404 0.7928 0.8944 1.0538 1.7254 1.0279 0.9024 1.1503 0.6283 0.4796 0.7161 0.8741 0.7292 1.5933 1.6180 1.2806 0.6633 1.4377 1.3072 1.3165 0.7198 1.4805 1.4641 1.8172 1.4829 2.1867 1.5640 1.3426 1.2645 1.5303 1.2532 1.9566 1.3386 2.0855 0.9926 1.0428 1.1240 1.7189 1.2213 1.4405 1.4054 1.4559 1.3251 1.1141 1.3984 1.7554 1.7152 1.4824 1.6476 1.4668 2.0565 1.4060 1.4061 3.3852 4.9643 1.3994 1.4191 1.3637 1.4676 1.3213 4.0312 1.3447 1.4069 1.3655 1.7880 2.6964 12.4027 10.0989 10.8773 15.6627 5.2762 5.4751 5.5226 5.5178 5.4117 5.4656 5.9241 5.7271 5.7354 5.9473 6.1159 6.1637 6.1548 6.1633 6.2146 6.2397 6.2157 6.3359 6.2972 6.4405 8.2353 0.4677 0.5037 0.6561 0.1664 0.9117 1.4015 0.3804 0.4491 0.0522 1.1280 2.3098 0.3058 1.9583 0.3739 2.9169 5.8875 0.7303 7.8410 2.8283 7.3831 10.1463 3.3566 3.3447 11.5074 84.0331 13.3218 14.6558 4.3593 7.7278 0.2916 10.4428 4.9245 1.5763 3.0481 7.5044 14.0331 13.0598 34.4843 3.3591 6.0104 26.1718 0.6947 1.2336 1.7693 2.7581 0.1537 26.9983 10.7341 7.4624 0.9468 3.8660 3.3632 82.8129 31.9741 31.6713 7.3852 9.7916 7.5397 23.3305 8.6028 189.4890 1.3886 34.1737 4.3945 0.5889 23.2080 16.5731 26.0476 22.6826 2.8161 43.3965 5.4211 2.8110 9.5723 13.1028 20.4093 47.0299 21.3003 3.9396 9.4556 16.5213 21.0094 11.2827 8.1859 14.6356 11.5568 9.4232 6.4327 13.6520 13.5665 5.2886 7.5620 13.9279 12.6734 3.5538 0.4569 3.5169 0.3944 164.2354 64.6840 73.3443 42.4209 41.8346 32.8659 21.1020 30.8190 12.4692 22.2135 9.2038 73.4106 31.4090 41.1164 28.7874 3.7739 5.0828 6.8803 26.9048 18.8813 36.4794 48.8080 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.01 0.01 -0.05 -0.04 -0.10 -0.09 0.22 0.05 0.11 0.01 0.01 -0.01 0.00 0.00 -0.01 -0.02 -0.01 0.01 0.00 -0.01 -0.02 -0.04 -0.01 0.01 -0.02 0.00 0.02 0.00 0.01 0.00 0.00 0.00 -0.03 0.00 -0.02 0.01 0.01 0.02 0.00 -0.03 0.00 0.04 0.04 0.04 -0.02 0.00 0.02 0.02 -0.03 0.01 0.04 0.08 -0.02 0.02 0.03 0.02 -0.06 0.01 -0.11 -0.10 -0.20 0.10 0.11 0.00 -0.04 -0.03 -0.03 -0.01 0.04 -0.08 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