Gaussian 09 GINC-KIMIK2069 CBGUSER 000210376 EM64L-G09RevD.01 10-Nov-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 298.2733999999998 0 1 AuxInfo=1/0/N:20,8,9,19,18,17,10,12,11,13,15,16,14,7,4,5,6,3,1,2/E:(16,17)/CRV:4.3,5.3,6.3,11.3,12.3,13.3,16.1,17.1/rA:41SSOOO1O1NCCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s2;s2;s2;;;s8;s7s8;s3s9;s7;s1s12;s3;s14;s15;s14;s16;s17s18;s16;s8;s8;s9;s9;s10;s10;s11;s11;s7;s12;s12;s13;s13;s15;s17;s18;s19;s20;s20;s20;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4553.inp" -scrdir="/scratch/" chk=000210376.chk nprocshared=4 mem=3GB #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 000210376 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 32 32 16 16 16 16 14 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 31.9720718 31.9720718 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 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 (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 1 1 2 2 2 3 3 4 7 7 7 8 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 20 20 20 2 13 4 5 6 11 14 41 10 12 29 9 10 21 22 11 23 24 25 26 27 28 13 30 31 32 33 15 17 16 34 18 20 19 35 19 36 37 38 39 40 2.057 1.8217 1.679 1.424 1.422 1.4616 1.3754 0.9719 1.4962 1.4967 1.0272 1.5304 1.5377 1.1102 1.1074 1.5278 1.1096 1.1096 1.1135 1.1117 1.1027 1.1028 1.5272 1.1145 1.1165 1.1102 1.1129 1.4095 1.3996 1.3951 1.086 1.4112 1.4941 1.4009 1.082 1.3923 1.0857 1.0905 1.0997 1.0979 1.0996 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 1 1 1 4 4 5 11 2 10 10 12 9 9 9 10 10 21 8 8 8 11 11 23 7 7 7 8 8 25 3 3 3 9 9 27 7 7 7 13 13 30 1 1 1 12 12 32 3 3 15 14 14 16 15 15 18 14 14 19 16 16 19 17 17 18 16 16 16 38 38 39 1 2 2 2 2 2 2 3 4 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 13 4 5 6 5 6 6 14 41 12 29 29 10 21 22 21 22 22 11 23 24 23 24 24 8 25 26 25 26 26 9 27 28 27 28 28 13 30 31 30 31 31 12 32 33 32 33 33 15 17 17 16 34 34 18 20 20 19 35 35 19 36 36 18 37 37 38 39 40 39 40 40 102.5082 97.4639 109.9026 109.7515 105.5642 106.6292 124.0472 118.2223 117.2608 111.7924 109.6953 109.4193 110.741 110.4158 110.2297 109.2635 110.2689 105.8053 110.9094 110.9012 111.0 109.3694 109.3482 105.1434 108.8339 107.9354 113.1577 109.8075 110.2704 106.7649 102.5596 108.5912 108.6944 112.9531 112.8848 110.6993 107.06 108.9205 113.203 110.2625 111.1358 106.2598 109.6247 110.9431 106.868 112.3546 110.9042 105.9609 112.5494 125.3004 122.1502 118.757 119.264 121.979 119.907 120.5401 119.5529 117.8909 122.1063 120.0029 120.1153 119.7285 120.1561 121.1796 119.0849 119.7355 111.1491 112.8604 111.1764 107.0852 107.1866 107.0901 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 13 2 2 2 1 5 6 14 14 14 11 11 12 12 12 29 29 29 10 10 10 29 29 29 10 10 10 21 21 21 22 22 22 9 9 9 21 21 21 22 22 22 8 8 8 23 23 23 24 24 24 7 7 7 30 30 30 31 31 31 3 3 17 17 3 3 15 15 14 14 34 34 15 15 20 20 15 15 15 18 18 18 14 14 35 35 16 16 36 36 1 1 1 1 1 1 2 2 2 3 3 3 3 3 7 7 7 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 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 2 2 2 13 13 13 4 4 4 11 11 11 14 14 10 10 10 10 10 10 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 20 20 20 20 20 20 19 19 19 19 19 19 19 19 4 5 6 12 32 33 41 41 41 9 27 28 15 17 8 25 26 8 25 26 13 30 31 13 30 31 11 23 24 11 23 24 11 23 24 7 25 26 7 25 26 7 25 26 3 27 28 3 27 28 3 27 28 1 32 33 1 32 33 1 32 33 16 34 16 34 19 35 19 35 18 20 18 20 19 36 19 36 38 39 40 38 39 40 18 37 18 37 17 37 17 37 72.5218 -177.8915 -38.1923 -81.618 43.0502 158.1198 133.6812 20.5467 -113.0632 -179.6453 60.5878 -59.9104 179.9392 -0.095 178.1588 -62.716 55.2009 56.5958 175.721 -66.3621 167.1521 47.9335 -70.0339 -71.1258 169.6556 51.6882 -179.281 -57.5491 58.9462 -58.1249 63.607 -179.8977 58.4198 -179.8482 -63.353 176.4941 58.5458 -58.8313 54.6594 -63.2889 179.334 -61.2296 -179.178 63.445 -178.0797 -61.3959 65.1463 59.2958 175.9795 -57.4782 -55.3451 61.3387 -172.1191 -177.5935 58.5609 -59.8212 -59.2443 176.91 58.528 58.3174 -65.5282 176.0898 179.9685 -0.0514 0.0015 179.9816 -179.9654 0.0646 -0.0028 -179.9727 -0.0052 179.982 -179.9847 0.0025 0.0102 179.9988 -179.9771 0.0115 -120.0745 0.2543 120.6089 59.9127 -179.7585 -59.4039 0.0079 -179.9909 179.9785 -0.0203 -0.0117 179.9871 179.9998 -0.0014 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 215 246 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 41 41 41 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= 14535 NPrTT= 71357 LenC2= 10063 LenP2D= 30678. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 7.72D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 215 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00079 0.00224 0.00280 0.00360 0.00365 0.00383 0.00425 0.00484 0.00693 0.00840 0.00947 0.01290 0.01558 0.01905 0.02011 0.02036 0.02059 0.02073 0.02089 0.02130 0.02135 0.02250 0.03586 0.03635 0.04110 0.04522 0.04597 0.04822 0.04878 0.05364 0.05419 0.05477 0.05606 0.05773 0.06945 0.07167 0.07267 0.08206 0.08245 0.08968 0.09086 0.10971 0.11202 0.12008 0.12120 0.12330 0.12684 0.12759 0.12807 0.13790 0.13877 0.15427 0.15967 0.15999 0.15999 0.16000 0.16003 0.16010 0.16028 0.16091 0.16680 0.17016 0.19876 0.21471 0.21905 0.21963 0.22020 0.22047 0.22310 0.22837 0.23128 0.23493 0.23658 0.24446 0.25008 0.25621 0.26388 0.27810 0.28810 0.29575 0.29823 0.30220 0.31221 0.31981 0.32153 0.32262 0.32462 0.32550 0.32593 0.32648 0.32675 0.32868 0.32919 0.33178 0.33382 0.33509 0.33585 0.33721 0.33763 0.33941 0.34247 0.34804 0.35293 0.35382 0.35987 0.37023 0.41207 0.41652 0.43304 0.45073 0.45392 0.46142 0.48968 0.51040 0.53152 0.59874 1.03581 RFO step: Lambda=-5.85157558D-08. 1 2 0.00116881 0.00000081 0.00000035 0.00000009 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 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 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 4.68242 3.53253 3.51932 3.05601 3.07044 2.78082 2.65941 1.89690 2.78624 2.77524 1.94309 2.91984 2.91262 2.09267 2.09906 2.89251 2.09166 2.09153 2.09379 2.11250 2.09902 2.09869 2.91049 2.09127 2.10648 2.09899 2.08950 2.67909 2.67491 2.66669 2.06975 2.69001 2.87168 2.67492 2.06692 2.66226 2.07180 2.07129 2.09054 2.08490 2.09067 1.64962 1.68838 2.03252 1.86706 1.87498 1.88285 2.07386 2.05534 1.86914 2.05391 1.98209 1.98340 1.95420 1.92799 1.91242 1.89501 1.90807 1.86381 1.95402 1.92160 1.92561 1.89563 1.89845 1.86611 1.94269 1.88232 1.95731 1.91186 1.90808 1.85921 1.86348 1.91601 1.91618 1.93787 1.93601 1.89428 1.89741 1.88551 1.99379 1.91562 1.90462 1.86592 1.95245 1.86363 1.87423 1.93181 1.95286 1.88490 2.00884 2.17139 2.10296 2.10780 2.06423 2.11115 2.07240 2.10847 2.10231 2.07028 2.12150 2.09140 2.09966 2.08816 2.09537 2.11326 2.07851 2.09141 1.93990 1.94860 1.94060 1.88160 1.86843 1.88133 1.80627 -2.49934 -0.13203 -1.75766 0.35827 2.37639 2.77990 0.67710 -1.57811 -3.11506 1.06599 -1.01506 3.12643 -0.01353 -3.03262 -0.93501 1.10666 0.87189 2.96950 -1.27201 2.85953 0.78168 -1.29204 -1.04553 -3.12338 1.08608 -3.11649 -1.00591 1.04974 -1.00214 1.10844 -3.11909 1.04655 -3.12606 -1.07041 -3.13916 1.06395 -0.96725 1.01072 -1.06935 -3.10055 -1.01652 -3.09659 1.15540 3.13817 -1.05694 1.05094 1.01262 3.10070 -1.07461 -1.01247 1.07561 -3.09970 -3.05301 1.15415 -0.94907 -0.99414 -3.07016 1.10980 1.04530 -1.03072 -3.13394 -3.13776 0.00206 0.00227 -3.14109 3.13778 -0.00384 -0.00210 3.13946 -0.00092 3.13953 -3.14070 -0.00025 -0.00053 3.14097 -3.14099 0.00052 -2.10665 -0.00495 2.09687 1.03378 3.13547 -1.04589 0.00065 -3.14069 -3.14091 0.00092 0.00067 -3.14118 -3.14084 0.00051 0.00007 0.00000 -0.00004 -0.00011 0.00005 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00004 -0.00004 -0.00001 0.00002 -0.00002 0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00042 -0.00019 -0.00021 -0.00003 0.00015 -0.00007 -0.00002 -0.00004 -0.00001 -0.00004 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00003 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00002 0.00001 0.00003 0.00004 0.00000 0.00004 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00022 -0.00008 -0.00011 0.00014 -0.00012 -0.00001 0.00006 0.00012 -0.00013 0.00007 -0.00001 -0.00008 0.00000 0.00004 0.00000 0.00003 0.00001 0.00007 -0.00001 -0.00002 -0.00009 0.00004 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0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00003 0.00000 -0.00001 0.00000 0.00002 0.00002 -0.00001 0.00014 -0.00001 0.00056 0.00073 0.00062 0.00065 0.00080 0.00067 -0.00020 -0.00025 -0.00024 0.00051 0.00052 -0.00065 -0.00065 -0.00062 -0.00056 -0.00056 -0.00052 -0.00038 -0.00041 -0.00042 -0.00049 -0.00051 -0.00052 0.00006 0.00005 0.00005 0.00006 0.00005 0.00005 0.00006 0.00005 0.00005 -0.00010 -0.00010 -0.00011 -0.00011 -0.00011 -0.00012 -0.00009 -0.00010 -0.00011 -0.00035 -0.00027 -0.00023 -0.00033 -0.00025 -0.00021 -0.00030 -0.00023 -0.00019 -0.00024 -0.00033 -0.00034 -0.00018 -0.00026 -0.00028 -0.00021 -0.00030 -0.00032 -0.00009 -0.00005 -0.00009 -0.00005 0.00010 0.00018 0.00011 0.00018 0.00002 0.00000 -0.00001 -0.00004 0.00003 0.00001 0.00005 0.00004 0.00014 0.00012 0.00013 0.00011 0.00010 0.00011 -0.00006 -0.00002 -0.00013 -0.00009 -0.00001 -0.00005 0.00001 -0.00004 0.00063 -0.00016 -0.00024 -0.00016 0.00018 -0.00005 -0.00003 -0.00004 0.00002 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00002 0.00000 0.00001 -0.00003 0.00004 0.00002 -0.00003 0.00006 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00034 -0.00030 -0.00013 0.00028 -0.00015 0.00004 0.00001 0.00021 -0.00012 0.00002 -0.00004 -0.00008 0.00001 0.00005 -0.00001 0.00003 0.00001 0.00009 -0.00003 0.00002 -0.00009 0.00002 -0.00001 0.00008 -0.00002 -0.00005 -0.00001 -0.00001 0.00001 -0.00003 0.00005 -0.00003 0.00006 -0.00005 0.00000 0.00012 0.00008 -0.00003 -0.00014 0.00005 -0.00008 0.00001 0.00009 -0.00010 0.00023 -0.00013 -0.00011 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00003 -0.00003 0.00000 -0.00003 0.00003 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00003 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00028 0.00014 -0.00022 0.00079 0.00114 0.00101 0.00177 0.00186 0.00172 -0.00060 -0.00068 -0.00069 0.00115 0.00126 -0.00017 -0.00015 -0.00018 0.00000 0.00002 -0.00001 0.00042 0.00048 0.00055 0.00027 0.00033 0.00040 -0.00032 -0.00039 -0.00042 -0.00038 -0.00045 -0.00048 -0.00034 -0.00041 -0.00043 -0.00031 -0.00033 -0.00033 -0.00027 -0.00029 -0.00028 -0.00029 -0.00031 -0.00030 -0.00080 -0.00072 -0.00072 -0.00076 -0.00068 -0.00068 -0.00070 -0.00063 -0.00062 0.00025 -0.00001 0.00005 0.00033 0.00006 0.00013 0.00018 -0.00009 -0.00002 0.00005 0.00009 -0.00005 -0.00001 -0.00005 0.00000 0.00006 0.00011 0.00002 0.00001 -0.00003 -0.00004 0.00001 -0.00002 0.00001 -0.00001 0.00018 0.00017 0.00019 0.00017 0.00016 0.00018 -0.00004 0.00001 -0.00008 -0.00003 0.00000 -0.00005 0.00003 -0.00002 4.68305 3.53237 3.51909 3.05584 3.07063 2.78077 2.65938 1.89686 2.78626 2.77523 1.94310 2.91982 2.91263 2.09267 2.09904 2.89252 2.09167 2.09153 2.09378 2.11252 2.09902 2.09870 2.91045 2.09131 2.10651 2.09896 2.08956 2.67909 2.67492 2.66667 2.06976 2.69002 2.87168 2.67491 2.06692 2.66227 2.07180 2.07129 2.09054 2.08490 2.09067 1.64958 1.68873 2.03223 1.86693 1.87526 1.88270 2.07390 2.05535 1.86935 2.05380 1.98211 1.98336 1.95412 1.92800 1.91246 1.89500 1.90810 1.86382 1.95411 1.92156 1.92563 1.89554 1.89847 1.86610 1.94277 1.88230 1.95726 1.91185 1.90807 1.85922 1.86344 1.91606 1.91615 1.93793 1.93596 1.89428 1.89752 1.88559 1.99375 1.91548 1.90468 1.86584 1.95246 1.86372 1.87414 1.93204 1.95274 1.88479 2.00884 2.17138 2.10297 2.10779 2.06423 2.11116 2.07241 2.10850 2.10228 2.07029 2.12147 2.09143 2.09967 2.08815 2.09537 2.11325 2.07852 2.09142 1.93988 1.94860 1.94060 1.88160 1.86844 1.88133 1.80599 -2.49920 -0.13225 -1.75686 0.35941 2.37740 2.78167 0.67896 -1.57639 -3.11566 1.06531 -1.01575 3.12758 -0.01227 -3.03280 -0.93516 1.10648 0.87189 2.96952 -1.27202 2.85995 0.78216 -1.29149 -1.04526 -3.12305 1.08649 -3.11681 -1.00630 1.04932 -1.00252 1.10799 -3.11957 1.04621 -3.12647 -1.07084 -3.13948 1.06362 -0.96758 1.01046 -1.06964 -3.10083 -1.01681 -3.09690 1.15509 3.13737 -1.05766 1.05022 1.01186 3.10001 -1.07529 -1.01317 1.07498 -3.10032 -3.05276 1.15414 -0.94902 -0.99380 -3.07010 1.10993 1.04549 -1.03080 -3.13396 -3.13772 0.00216 0.00221 -3.14110 3.13773 -0.00384 -0.00204 3.13957 -0.00090 3.13954 -3.14073 -0.00029 -0.00053 3.14095 -3.14097 0.00050 -2.10647 -0.00478 2.09706 1.03395 3.13564 -1.04571 0.00062 -3.14068 -3.14100 0.00089 0.00067 -3.14122 -3.14081 0.00049 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000108 0.000012 0.005963 0.001169 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.099277e-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 1 1 2 2 2 3 3 4 7 7 7 8 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 20 20 20 2 13 4 5 6 11 14 41 10 12 29 9 10 21 22 11 23 24 25 26 27 28 13 30 31 32 33 15 17 16 34 18 20 19 35 19 36 37 38 39 40 2.4778 1.8693 1.8623 1.6172 1.6248 1.4715 1.4073 1.0038 1.4744 1.4686 1.0282 1.5451 1.5413 1.1074 1.1108 1.5306 1.1069 1.1068 1.108 1.1179 1.1108 1.1106 1.5402 1.1067 1.1147 1.1107 1.1057 1.4177 1.4155 1.4111 1.0953 1.4235 1.5196 1.4155 1.0938 1.4088 1.0963 1.0961 1.1063 1.1033 1.1063 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 2 1 1 1 4 4 5 11 2 10 10 12 9 9 9 10 10 21 8 8 8 11 11 23 7 7 7 8 8 25 3 3 3 9 9 27 7 7 7 13 13 30 1 1 1 12 12 32 3 3 15 14 14 16 15 15 18 14 14 19 16 16 19 17 17 18 16 16 16 38 38 39 1 2 2 2 2 2 2 3 4 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 13 4 5 6 5 6 6 14 41 12 29 29 10 21 22 21 22 22 11 23 24 23 24 24 8 25 26 25 26 26 9 27 28 27 28 28 13 30 31 30 31 31 12 32 33 32 33 33 15 17 17 16 34 34 18 20 20 19 35 35 19 36 36 18 37 37 38 39 40 39 40 40 94.5162 96.7372 116.4549 106.9746 107.4284 107.8795 118.8233 117.762 107.0936 117.6807 113.5655 113.6402 111.9676 110.4658 109.5733 108.5762 109.3246 106.7885 111.9569 110.0993 110.3293 108.6114 108.7733 106.9204 111.308 107.8489 112.1457 109.5415 109.325 106.5248 106.7693 109.7794 109.7891 111.0317 110.9253 108.5344 108.7134 108.0317 114.2355 109.757 109.1269 106.9096 111.8672 106.7781 107.3855 110.6846 111.8908 107.9968 115.0979 124.4115 120.4906 120.7682 118.2715 120.9601 118.7399 120.8067 120.4534 118.6186 121.5532 119.8282 120.3016 119.6427 120.0557 121.081 119.0898 119.8292 111.1483 111.6463 111.1883 107.8078 107.0532 107.792 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 13 2 2 2 1 5 6 14 14 14 11 11 12 12 12 29 29 29 10 10 10 29 29 29 10 10 10 21 21 21 22 22 22 9 9 9 21 21 21 22 22 22 8 8 8 23 23 23 24 24 24 7 7 7 30 30 30 31 31 31 3 3 17 17 3 3 15 15 14 14 34 34 15 15 20 20 15 15 15 18 18 18 14 14 35 35 16 16 36 1 1 1 1 1 1 2 2 2 3 3 3 3 3 7 7 7 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 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 2 2 2 13 13 13 4 4 4 11 11 11 14 14 10 10 10 10 10 10 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 20 20 20 20 20 20 19 19 19 19 19 19 19 4 5 6 12 32 33 41 41 41 9 27 28 15 17 8 25 26 8 25 26 13 30 31 13 30 31 11 23 24 11 23 24 11 23 24 7 25 26 7 25 26 7 25 26 3 27 28 3 27 28 3 27 28 1 32 33 1 32 33 1 32 33 16 34 16 34 19 35 19 35 18 20 18 20 19 36 19 36 38 39 40 38 39 40 18 37 18 37 17 37 17 103.4918 -143.2014 -7.5649 -100.7064 20.5276 136.1571 159.2767 38.7951 -90.419 -178.4798 61.0767 -58.1587 179.1314 -0.7752 -173.7566 -53.5722 63.407 49.9555 170.1399 -72.881 163.839 44.7869 -74.0287 -59.9043 -178.9563 62.2281 -178.5619 -57.6345 60.1456 -57.4182 63.5092 -178.7107 59.9628 -179.1099 -61.3298 -179.8607 60.9598 -55.4191 57.9102 -61.2693 -177.6482 -58.2422 -177.4217 66.1993 179.8039 -60.5581 60.2143 58.0188 177.6568 -61.5708 -58.0102 61.6278 -177.5997 -174.9246 66.128 -54.3776 -56.9599 -175.9072 63.5871 59.8915 -59.0558 -179.5615 -179.7807 0.1182 0.1299 -179.9712 179.7814 -0.2201 -0.1205 179.8781 -0.0527 179.8817 -179.9488 -0.0144 -0.0305 179.9643 -179.9652 0.0296 -120.7022 -0.2839 120.1418 59.2311 179.6494 -59.9249 0.0374 -179.9484 -179.9611 0.053 0.0381 -179.9761 -179.9567 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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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233.5983 -294.8150 227.1765 -35.2999 -484.9022 -39.2288 -4464.4941 -4409.4269 -228.4657 299.7142 -170.3822 38.3319 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 298.2733999999998 AuxInfo=1/0/N:20,8,9,19,18,17,10,12,11,13,15,16,14,7,3,1;4,5,6,2/E:;(2,3)/CRV:4.3,5.3,6.3,11.3,12.3,13.3,16.1;2.1,3.1,4.3/rA:41S1S3OOO1O1NCCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s2;;;s8;s7s8;s3s9;s7;s1s12;s3;s14;s15;s14;s16;s17s18;s16;s8;s8;s9;s9;s10;s10;s11;s11;s7;s12;s12;s13;s13;s15;s17;s18;s19;s20;s20;s20;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.477830 0.000000 10.244701 11.289857 0.000000 3.269664 1.862346 11.227981 0.000000 3.510716 1.617169 12.881394 2.808501 0.000000 3.336227 1.624808 10.501903 2.822474 2.790844 0.000000 4.133119 5.155840 6.246872 5.483849 6.705535 4.566058 0.000000 6.581409 7.586791 3.806942 7.771628 9.149668 6.814838 2.490193 0.000000 7.849842 8.903891 2.409995 8.876659 10.495107 8.190162 3.863433 1.545110 0.000000 5.320140 6.408952 4.967550 6.430681 7.995823 5.861726 1.474416 1.541293 2.558257 0.000000 9.106641 10.109946 1.471549 10.213776 11.677139 9.257043 5.039277 2.549285 1.530649 3.920873 0.000000 2.830404 4.051659 7.480657 4.265994 5.594149 3.869883 1.468593 3.853120 5.072144 2.518419 6.374133 0.000000 1.869336 3.219238 8.649829 4.072725 4.591515 3.122880 2.445452 4.890490 6.271662 3.808090 7.423892 1.540162 0.000000 11.518440 12.542692 1.407298 12.550254 14.120785 11.679390 7.483095 4.999528 3.734387 6.279563 2.464793 8.775716 9.870496 0.000000 12.602284 13.660754 2.383892 13.538638 15.256678 12.856569 8.629744 6.185538 4.782467 7.332226 3.734331 9.845944 11.025982 1.417713 0.000000 13.918462 14.963922 3.697773 14.890561 16.551247 14.106677 9.916163 7.442933 6.106338 8.663713 4.921766 11.173085 12.304488 2.459296 1.411149 0.000000 11.880613 12.844422 2.497130 13.033823 14.380727 11.868786 7.820685 5.357981 4.397948 6.800720 2.895859 9.206586 10.140304 1.415502 2.459678 2.857840 0.000000 14.217466 15.215772 4.224658 15.299349 16.771751 14.261264 10.169556 7.682798 6.527542 9.044858 5.142226 11.511857 12.518860 2.821027 2.439147 1.423495 2.459145 0.000000 13.268610 14.223027 3.757984 14.433306 15.748415 13.212867 9.218600 6.766156 5.803287 8.215528 4.309901 10.612685 11.516972 2.434484 2.812918 2.456577 1.415508 1.408809 0.000000 15.113408 16.186526 4.929996 16.001752 17.787501 15.383139 11.171523 8.733973 7.315801 9.853275 6.270750 12.364070 13.562808 3.855215 2.548942 1.519627 4.377462 2.555067 3.849483 0.000000 6.581185 7.791807 4.128887 8.192779 9.290720 7.049504 2.713091 1.107395 2.193221 2.165496 2.789020 4.073640 4.854410 5.173424 6.426116 7.603483 5.345172 7.715007 6.710265 8.946968 0.000000 6.829104 7.495182 4.129640 7.742819 9.040933 6.515793 2.728772 1.110772 2.184290 2.177724 2.796629 4.150724 5.057685 5.191393 6.442451 7.629781 5.377210 7.751511 6.749925 8.971302 1.780652 0.000000 7.871660 9.180288 2.617058 9.099061 10.758975 8.641886 4.161839 2.188135 1.106861 2.791620 2.156255 5.193705 6.429702 3.950339 4.818297 6.169987 4.773548 6.721803 6.128468 7.272436 2.557982 3.103268 0.000000 8.087992 8.936556 2.619456 8.709081 10.549619 8.215155 4.177452 2.191024 1.106789 2.815021 2.158305 5.264442 6.588735 3.967821 4.839486 6.198131 4.795017 6.753067 6.156860 7.301853 3.110336 2.535405 1.778542 0.000000 5.313840 6.761133 5.096631 6.723814 8.310173 6.451748 2.098329 2.178452 2.809017 1.107986 4.217635 2.721389 4.017683 6.431682 7.384095 8.734485 7.060574 9.204100 8.459493 9.851893 2.503435 3.093826 2.586583 3.179266 0.000000 5.652539 6.458613 5.059873 6.189182 8.073582 5.915383 2.160144 2.183030 2.765229 1.117887 4.203483 2.864288 4.307204 6.416269 7.357732 8.721537 7.071183 9.211143 8.477905 9.830527 3.090827 2.551867 3.077638 2.560486 1.783788 0.000000 9.341120 10.097703 2.122612 10.247275 11.649000 9.094570 5.211658 2.820105 2.190204 4.256781 1.110755 6.610089 7.588067 2.765682 4.084816 5.135209 2.858088 5.175983 4.214925 6.536310 3.151944 2.609860 3.091672 2.522664 4.795174 4.450111 0.000000 9.148130 10.313455 2.122600 10.581401 11.838009 9.483945 5.195823 2.815651 2.188724 4.237874 1.110578 6.549509 7.445120 2.745003 4.062998 5.104956 2.827873 5.139742 4.178740 6.506563 2.598454 3.170001 2.518180 3.092024 4.415650 4.767401 1.803166 0.000000 4.479424 5.055268 6.432689 5.519611 6.582327 4.160955 1.028240 2.681344 4.142260 2.107939 5.138689 2.103590 2.697777 7.590845 8.802831 10.040394 7.798881 10.194392 9.170942 11.348056 2.943916 2.485443 4.669915 4.395679 2.985020 2.589919 5.090828 5.329940 0.000000 2.989781 4.684357 7.459323 4.726689 6.144777 4.792292 2.094658 4.081506 5.100258 2.663125 6.474009 1.106651 2.179237 8.785330 9.771078 11.119693 9.321106 11.545298 10.725015 12.244235 4.238458 4.634307 4.982826 5.337377 2.396243 3.049683 6.884732 6.606008 2.986720 0.000000 3.009049 3.659236 7.857194 3.472899 5.255332 3.514363 2.177913 4.372998 5.469101 2.970763 6.830798 1.114704 2.177095 9.185152 10.197837 11.548529 9.690337 11.952159 11.101784 12.691923 4.816753 4.538390 5.659254 5.438038 3.294443 2.889964 6.990447 7.162544 2.548863 1.784615 0.000000 2.434522 2.828591 8.931272 3.935295 4.195404 2.256734 2.760858 5.128980 6.585101 4.210886 7.639943 2.194167 1.110738 10.104190 11.311845 12.558417 10.279425 12.696478 11.636719 13.860303 5.145661 5.052956 6.913954 6.846524 4.667589 4.621026 7.643128 7.701348 2.582271 3.105463 2.518559 0.000000 2.439720 4.087792 8.570179 5.112543 5.283576 3.964114 2.683057 4.864468 6.271828 3.997498 7.302897 2.205579 1.105715 9.724178 10.915817 12.149121 9.905297 12.290872 11.249292 13.439741 4.578848 5.115624 6.367124 6.764244 4.088634 4.731280 7.522930 7.159848 2.991369 2.568911 3.113580 1.793114 0.000000 12.471336 13.559696 2.552289 13.301843 15.168150 12.848534 8.606418 6.260131 4.755997 7.224831 4.021129 9.718471 10.990450 2.163438 1.095267 2.186590 3.437869 3.443130 3.907799 2.777088 6.609666 6.615962 4.647385 4.663240 7.189138 7.143164 4.503894 4.489655 8.865242 9.565209 10.004891 11.338433 10.946056 0.000000 11.210079 12.127141 2.792575 12.438784 13.630203 11.100259 7.174301 4.792281 4.115633 6.304655 2.595562 8.602525 9.424107 2.195523 3.459400 3.951507 1.093768 3.444561 2.177195 5.471102 4.672842 4.707043 4.628193 4.644259 6.653939 6.676000 2.365607 2.340763 7.073298 8.798312 9.132380 9.503180 9.150547 4.348581 0.000000 15.276910 16.266667 5.320748 16.373531 17.814513 15.285801 11.230068 8.747776 7.618072 10.126993 6.216108 12.584209 13.565276 3.917364 3.433513 2.184507 3.449608 1.096348 2.175745 2.759150 8.747326 8.788135 7.808293 7.842468 10.288074 10.300797 6.205412 6.166731 11.232957 12.624339 13.032933 13.726451 13.314252 4.354594 4.344295 0.000000 13.677702 14.584631 4.658289 14.912361 16.070594 13.509453 9.663201 7.280549 6.494741 8.783132 4.966924 11.092474 11.885172 3.426313 3.908997 3.448589 2.171100 2.173090 1.096079 4.726646 7.125860 7.171987 6.887628 6.916934 9.082911 9.115019 4.741020 4.703711 9.538548 11.267024 11.621261 11.942462 11.564188 5.003850 2.492456 2.503114 0.000000 15.699848 16.887510 5.615436 16.756034 18.478649 16.114843 11.809669 9.375160 7.984074 10.508924 6.910492 13.000040 14.158880 4.503291 3.284485 2.178559 4.885339 2.871541 4.202748 1.106264 9.482670 9.674634 7.850974 8.080082 10.435296 10.568445 7.250990 6.994917 12.025322 12.830176 13.394329 14.498310 13.965393 3.550555 5.957200 2.809197 4.962001 0.000000 14.877536 15.974920 4.887830 15.677444 17.585152 15.250894 11.026281 8.660330 7.171130 9.646209 6.321881 12.135627 13.406744 4.071256 2.655878 2.182522 4.895015 3.476558 4.638495 1.103283 8.954693 8.972362 7.033185 7.060111 9.579837 9.544783 6.687275 6.661279 11.270310 11.954159 12.411095 13.755180 13.337812 2.422395 5.972032 3.830832 5.606362 1.785381 0.000000 15.836339 16.783960 5.614367 16.575965 18.386356 15.915936 11.836231 9.390832 7.995539 10.534420 6.915496 13.052249 14.256251 4.502538 3.281765 2.179114 4.886879 2.876793 4.206891 1.106335 9.660441 9.522047 8.061830 7.894056 10.617364 10.449441 7.030553 7.224650 11.941914 12.995974 13.327108 14.490455 14.174220 3.545416 5.958610 2.817782 4.967528 1.779224 1.785259 0.000000 4.169555 2.361123 12.023778 1.003795 2.823562 3.223197 6.375110 8.612796 9.702983 7.308454 11.019919 5.220628 4.994778 13.335128 14.314723 15.659452 13.811340 16.066146 15.201065 16.761383 9.072055 8.509794 9.971981 9.476119 7.654183 7.000226 10.995079 11.427230 6.324529 5.717589 4.385873 4.736081 6.025308 14.073742 13.214029 17.134602 15.670798 17.545878 16.432591 17.297817 0.000000 1.1312182 0.0448841 0.0446441 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= 230 231 232 232 232 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 14535 NPrTT= 71357 LenC2= 9843 LenP2D= 29886. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 8.06D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 231 232 234 234 234 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1657.47232957480 -1654.16243718086 3.309892393948 -1657.76417318898 -3.601736008126 -1657.76996017585 -0.005786986863 -1658.18938359406 -0.419423418216 -1658.19379833766 -0.004414743600 -1658.20028631270 -0.006487975039 -1658.20086601746 -0.000579704760 -1658.20132829674 -0.000462279284 -1658.20134817002 -0.000019873280 -1658.20129544085 0.000052729179 -1658.20129441794 0.000001022909 -1658.20129670599 -0.000002288051 -1658.20129709787 -0.000000391881 -1658.20129723357 -0.000000135703 -1658.20129724243 -0.000000008854 -1658.20129724287 -0.000000000449 -1658.20129724289 -0.000000000016 -1658.20129724286 0.000000000035 -1658.20129724 19 1.654203059631e+03 -7.297674416814e+03 2.288522088739e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 221420 IEndB= 221420 NGot= 402653184 MDV= 402515227 LenX= 402515227 LenY= 402448222 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 9.82220989e-01 1.83490027e-01 1.34481216e-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 16 16 8 8 8 8 7 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 0.002066084 0.027325629 -0.088405382 0.091033076 0.066908470 -0.033131312 -0.009923618 0.004295473 -0.000137108 0.053673839 0.023271566 0.026366625 -0.197732800 0.090178956 0.022235620 0.034542195 -0.208870358 0.054840497 -0.002243653 0.018714185 0.002359875 -0.002784892 0.004342995 -0.003244156 -0.000715051 -0.003909598 -0.000248830 -0.002787255 -0.009864400 -0.010434077 0.001031323 0.015900721 0.004269863 0.013214978 -0.003830685 0.001505527 0.017171629 -0.013026736 -0.001619182 0.001835534 0.009883779 0.002886440 0.004186325 -0.007671039 -0.001629607 0.003668989 0.004681602 0.001718932 -0.001748545 -0.001660661 -0.000674079 0.003534786 -0.000202554 0.000364281 0.003435530 -0.011213201 -0.002623622 0.008084952 0.008489749 0.003181177 -0.001610924 0.002281754 0.000803484 -0.000936313 -0.000257759 0.002687742 0.000599288 -0.003445794 -0.001095476 0.001002690 -0.003507637 -0.000252093 -0.000234449 -0.003508431 0.001708048 -0.000380278 0.000304359 0.003498406 -0.003712809 -0.004972374 0.000576622 -0.003176038 -0.003822571 -0.003478219 0.000358115 -0.004538602 0.002095864 0.000087795 -0.006104885 0.000274613 -0.000274911 -0.001140115 -0.003404169 -0.002684860 0.004269230 0.001216031 -0.002654913 0.003762848 0.004486539 -0.002193528 0.004521507 0.000983501 -0.005783451 -0.005069206 -0.001995399 0.006927824 -0.001428329 0.000386867 0.001113165 -0.003737336 -0.000880542 0.003854770 0.000413628 -0.002714667 -0.002804762 0.002874559 0.000476913 0.003176546 -0.001271943 0.003245571 -0.010216383 0.010633204 0.013798881 0.208870358 0.031907654 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1658.31375992228 -1658.31377115564 -0.000011233368 -1658.31376680403 0.000004351612 -1658.31377080776 -0.000004003726 -1658.31377127453 -0.000000466774 -1658.31377132616 -0.000000051633 -1658.31377133991 -0.000000013746 -1658.31377134471 -0.000000004799 -1658.31377134520 -0.000000000487 -1658.31377134536 -0.000000000161 -1658.31377134534 0.000000000018 -1658.31377135 11 1.651942279605e+03 -7.140456546890e+03 2.211926030222e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 221420 IEndB= 221420 NGot= 402653184 MDV= 402515227 LenX= 402515227 LenY= 402448222 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (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 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 -88.315252 -88.125444 -18.813978 -18.805123 -18.804010 -18.789659 -14.015167 -9.961584 -9.959023 -9.948828 -9.946574 -9.942833 -9.915606 -9.914972 -9.910016 -9.906547 -9.903075 -9.897243 -9.895673 -9.891069 -7.905880 -7.724062 -5.925981 -5.925011 -5.921913 -5.748859 -5.743406 -5.732120 -1.009963 -0.965596 -0.928099 -0.913617 -0.851988 -0.775170 -0.751332 -0.733166 -0.697566 -0.686928 -0.662399 -0.642987 -0.620587 -0.614284 -0.579414 -0.560962 -0.546366 -0.537961 -0.519279 -0.482887 -0.472114 -0.467320 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29.116096 22.048650 15.956902 15.958774 15.956142 15.958802 15.959042 15.956829 15.957765 15.956975 15.955882 15.954855 15.953717 15.955195 15.956128 18.407275 18.395792 17.469583 17.475584 17.478699 17.455332 17.461884 17.477565 2.615212 2.523398 2.781464 2.890372 1.760998 1.518991 1.600804 1.613705 1.561773 1.691685 2.008805 2.286803 1.535012 2.203184 1.570823 1.635606 1.417817 1.463955 1.545664 2.278936 1.332660 1.148537 1.493599 1.100356 1.484341 1.434923 2.445390 1.432203 1.439705 1.100468 1.289414 1.610411 1.283111 1.298101 1.519801 1.291321 1.316791 1.393820 1.216411 1.362337 1.464821 1.119547 1.560584 1.412079 1.586221 1.057150 2.217761 2.325032 1.985756 2.269842 2.276705 1.474705 2.475866 1.929723 1.168175 1.721433 1.652067 2.870228 3.270180 3.220288 1.394037 1.560818 2.362655 2.684240 1.567218 1.916205 1.242069 1.094285 1.131791 1.121146 1.225367 1.213508 1.704025 1.197711 1.445755 1.349821 1.200133 1.209120 1.279370 1.229929 1.238820 1.191501 1.436604 1.189322 1.227111 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3.736136 3.063152 3.043227 4.655769 3.496756 5.363763 13.812583 13.848207 13.883731 13.839708 13.870027 13.851376 29.590185 29.678768 57.409491 57.408478 57.410600 57.408996 57.406369 57.408387 57.384309 57.391737 57.396776 57.384837 57.376808 57.396133 57.382325 80.072873 105.861874 105.858386 105.854715 105.841834 495.026192 495.139240 1.651942279605D+03 PT8659.300S 2017-11-10T23:20:39.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 S S O O O O N 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 0.195662 0.967976 -0.261399 -0.627750 -0.512767 -0.482548 -0.280461 -0.391320 -0.394064 -0.384558 -0.325046 -0.311942 -0.736242 0.397471 -0.606396 0.502305 -0.402370 -0.397556 -0.208585 -0.821210 0.217554 0.187424 0.215105 0.214478 0.215595 0.193384 0.210462 0.213105 0.244752 0.219838 0.274483 0.297891 0.303667 0.263195 0.254999 0.235225 0.222306 0.230280 0.226564 0.230046 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239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 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 -88.31525 -88.12544 -18.81398 -18.80512 -18.80401 -18.78966 -14.01517 -9.96158 -9.95902 -9.94883 -9.94657 -9.94283 -9.91561 -9.91497 -9.91002 -9.90655 -9.90307 -9.89724 -9.89567 -9.89107 -7.90588 -7.72406 -5.92598 -5.92501 -5.92191 -5.74886 -5.74341 -5.73212 -1.00996 -0.96560 -0.92810 -0.91362 -0.85199 -0.77517 -0.75133 -0.73317 -0.69757 -0.68693 -0.66240 -0.64299 -0.62059 -0.61428 -0.57941 -0.56096 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6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 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 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S 0.74118 1.22714 0.98022 1.00672 1.10496 0.89595 1.79189 1.80499 1.79396 0.21247 0.21052 0.21337 0.60589 0.77394 0.61253 0.45361 0.80350 0.66678 0.74119 1.22716 0.97947 1.00515 1.18897 0.57622 1.79575 1.79411 1.79751 0.20863 0.21013 0.21052 0.68821 0.65157 0.68505 0.29346 0.41056 0.56639 1.13233 0.85935 0.94405 0.91009 0.96150 1.16467 1.30327 0.16487 0.37514 0.45879 1.13269 0.85915 0.96927 0.96255 1.18414 1.03496 1.10698 0.46586 0.44673 0.39646 1.13291 0.85883 0.98844 1.01364 0.84430 1.21314 1.18510 0.29074 0.48222 0.48441 1.13290 0.85887 0.98526 1.01382 1.09794 1.03292 1.11543 0.42190 0.38843 0.45461 1.15929 0.83111 0.82949 0.73952 0.91965 0.97278 1.16299 0.09131 0.18597 0.38894 1.17428 0.81424 0.72280 0.62440 0.85416 0.88049 0.92659 0.07053 0.13909 0.17679 1.17426 0.81420 0.72339 0.62582 0.85012 0.88569 0.93460 0.05186 0.13210 0.20227 1.17434 0.81426 0.73254 0.62356 0.80809 0.87787 0.93977 0.03187 0.12400 0.23593 1.17441 0.81414 0.74442 0.62819 0.76979 0.85978 0.95301 0.04141 0.12229 0.19530 1.17434 0.81429 0.73428 0.59799 0.80795 0.88473 0.93621 0.00674 0.11563 0.19581 1.17435 0.81412 0.71730 0.82994 0.79857 0.89726 0.94405 0.11511 0.18477 0.28540 1.17447 0.81402 0.77852 0.28962 0.78794 0.92765 0.81278 -0.07156 -0.08323 0.18405 1.17433 0.81403 0.74629 0.56994 0.90653 0.92575 0.80171 0.13793 0.24735 0.25603 1.17444 0.81406 0.76050 0.37466 0.90594 0.90514 0.75433 -0.16294 -0.19977 0.19654 1.17431 0.81417 0.74516 0.53500 0.92992 0.89754 0.81408 0.07375 0.10791 0.28549 1.17436 0.81412 0.74805 0.55234 0.92837 0.90142 0.79140 0.19065 0.03285 0.24800 1.17442 0.81411 0.75432 0.52745 0.91037 0.93220 0.75881 -0.02877 0.13354 0.23900 1.17420 0.81432 0.72368 0.73250 0.90100 0.90658 0.92268 0.19306 0.21359 0.22492 0.51165 0.27170 0.51271 0.30025 0.51109 0.27578 0.51127 0.27354 0.51453 0.26556 0.51152 0.28689 0.51426 0.28210 0.51418 0.28056 0.50156 0.22820 0.51321 0.26605 0.50903 0.26056 0.49576 0.19437 0.50249 0.19895 0.51273 0.23404 0.51706 0.23490 0.51586 0.25451 0.51653 0.26305 0.50783 0.26237 0.51146 0.26280 0.50777 0.26219 0.47323 0.14709 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 S S O O O O N 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 0.100374 0.969935 -0.274073 -0.558777 -0.493733 -0.502070 -0.281039 -0.383358 -0.394315 -0.362232 -0.302743 -0.267974 -0.760872 0.385732 -0.579896 0.477094 -0.377315 -0.381569 -0.215468 -0.806525 0.216655 0.187042 0.213132 0.215195 0.219915 0.201585 0.203643 0.205264 0.270245 0.220740 0.230411 0.309872 0.298563 0.253224 0.248041 0.229624 0.220426 0.229802 0.225741 0.230031 0.379675 0.00000 1.56906326e+00 1.34581303e-01 1.01849385e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.9882 0.3421 0.2589 4.0112 -177.0825 -135.1806 -135.1249 -11.6802 -7.3762 3.2447 -27.9532 13.9487 14.0045 -11.6802 -7.3762 3.2447 895.0972 -22.2579 27.6327 157.1547 100.2763 114.0247 57.0526 5.4842 1.9610 -13.6540 -31485.7541 -807.9569 -632.8509 -818.7368 -1406.6330 80.4917 9.5534 -605.3175 9.0613 -4970.6464 -4710.0195 -248.5830 261.1566 -151.9702 -4.4464 0 -1658.3137713 9.063E-9 2.306E-5 -20.7825021,10.3705247,10.4119774,-8.6839392,-5.4840321,2.4123733 C01 [X(C13H21N1O4S2)] 1.5690633 0.1345813 0.1018494 @ 0.000027384 0.000006946 -0.000071016 -0.000175563 0.000045290 0.000061541 0.000008192 0.000003309 -0.000021191 -0.000013841 -0.000033341 -0.000009659 0.000107586 0.000030617 -0.000014978 0.000038306 -0.000024389 0.000020827 -0.000011205 -0.000002977 0.000002332 0.000006844 -0.000002930 0.000003757 -0.000007147 -0.000006107 0.000003562 0.000004021 0.000009937 -0.000010634 0.000002487 -0.000006398 0.000021989 0.000013492 -0.000014047 -0.000001883 0.000006571 0.000004740 0.000038984 -0.000007512 -0.000002229 0.000013045 0.000002098 -0.000006105 -0.000004061 -0.000009979 -0.000003670 0.000003030 0.000007986 -0.000005409 0.000001643 -0.000001965 -0.000001090 0.000006560 -0.000006028 -0.000003736 0.000007455 0.000006222 -0.000003944 0.000003885 -0.000001790 -0.000003868 0.000000836 -0.000000942 0.000004868 -0.000002523 0.000002187 0.000001457 -0.000003187 0.000002639 0.000001073 -0.000000433 0.000003280 -0.000002389 -0.000002787 0.000001176 0.000002195 0.000000495 -0.000002342 -0.000000703 -0.000001143 0.000005327 -0.000001963 0.000002377 -0.000001762 0.000005726 -0.000001541 -0.000005932 0.000009143 -0.000007599 0.000001328 0.000009223 -0.000004156 -0.000009020 0.000003679 -0.000021904 0.000001452 0.000000003 -0.000014237 0.000001040 -0.000002295 -0.000000674 -0.000003596 0.000000442 -0.000000251 -0.000001339 -0.000004524 0.000005331 -0.000002379 -0.000002943 0.000007139 -0.000002196 -0.000006722 0.000000266 0.000000900 -0.000004988 -0.000000746 -0.000001150 -0.000003978 -0.000000199 0.000015169 0.000012097 -0.000010253 298.2733999999998 AuxInfo=1/0/N:20,8,9,19,18,17,10,12,11,13,15,16,14,7,3,1;4,5,6,2/E:;(2,3)/CRV:4.3,5.3,6.3,11.3,12.3,13.3,16.1;2.1,3.1,4.3/rA:41S1S3OOO1O1NCCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s2;;;s8;s7s8;s3s9;s7;s1s12;s3;s14;s15;s14;s16;s17s18;s16;s8;s8;s9;s9;s10;s10;s11;s11;s7;s12;s12;s13;s13;s15;s17;s18;s19;s20;s20;s20;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000210376 EM64L-G09RevD.01 10-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C13H21NO4S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 298.2733999999998 0 1 AuxInfo=1/0/N:20,8,9,19,18,17,10,12,11,13,15,16,14,7,3,1;4,5,6,2/E:;(2,3)/CRV:4.3,5.3,6.3,11.3,12.3,13.3,16.1;2.1,3.1,4.3/rA:41S1S3OOO1O1NCCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s2;;;s8;s7s8;s3s9;s7;s1s12;s3;s14;s15;s14;s16;s17s18;s16;s8;s8;s9;s9;s10;s10;s11;s11;s7;s12;s12;s13;s13;s15;s17;s18;s19;s20;s20;s20;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5662.inp" -scrdir="/scratch/" chk=000210376-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000210376 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 32 32 16 16 16 16 14 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 31.9720718 31.9720718 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 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 (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| 0.000159 0.000043 0.100044 0.023905 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.346486e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1618.2744472323 258 588 258 85 85 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 41 41 41 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 0 298.2733999999998 AuxInfo=1/0/N:20,8,9,19,18,17,10,12,11,13,15,16,14,7,3,1;4,5,6,2/E:;(2,3)/CRV:4.3,5.3,6.3,11.3,12.3,13.3,16.1;2.1,3.1,4.3/rA:41S1S3OOO1O1NCCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s2;;;s8;s7s8;s3s9;s7;s1s12;s3;s14;s15;s14;s16;s17s18;s16;s8;s8;s9;s9;s10;s10;s11;s11;s7;s12;s12;s13;s13;s15;s17;s18;s19;s20;s20;s20;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.477830 0.000000 10.244701 11.289857 0.000000 3.269664 1.862346 11.227981 0.000000 3.510717 1.617169 12.881394 2.808501 0.000000 3.336227 1.624808 10.501903 2.822475 2.790844 0.000000 4.133119 5.155840 6.246872 5.483849 6.705535 4.566057 0.000000 6.581409 7.586792 3.806941 7.771628 9.149669 6.814838 2.490194 0.000000 7.849843 8.903892 2.409994 8.876660 10.495108 8.190162 3.863434 1.545110 0.000000 5.320139 6.408952 4.967550 6.430681 7.995823 5.861725 1.474416 1.541293 2.558258 0.000000 9.106641 10.109946 1.471549 10.213776 11.677139 9.257042 5.039277 2.549284 1.530648 3.920873 0.000000 2.830405 4.051659 7.480656 4.265994 5.594150 3.869883 1.468593 3.853120 5.072144 2.518419 6.374132 0.000000 1.869337 3.219239 8.649829 4.072725 4.591516 3.122880 2.445452 4.890490 6.271663 3.808089 7.423892 1.540162 0.000000 11.518440 12.542692 1.407298 12.550254 14.120785 11.679389 7.483095 4.999527 3.734387 6.279563 2.464793 8.775715 9.870496 0.000000 12.602285 13.660755 2.383893 13.538639 15.256679 12.856569 8.629745 6.185538 4.782467 7.332227 3.734332 9.845944 11.025982 1.417713 0.000000 13.918462 14.963922 3.697773 14.890561 16.551247 14.106677 9.916163 7.442932 6.106337 8.663713 4.921766 11.173084 12.304487 2.459295 1.411149 0.000000 11.880613 12.844422 2.497130 13.033823 14.380728 11.868786 7.820685 5.357981 4.397948 6.800720 2.895860 9.206586 10.140304 1.415502 2.459678 2.857840 0.000000 14.217465 15.215772 4.224658 15.299349 16.771751 14.261263 10.169556 7.682797 6.527541 9.044859 5.142226 11.511857 12.518860 2.821027 2.439147 1.423494 2.459145 0.000000 13.268610 14.223028 3.757984 14.433306 15.748416 13.212867 9.218600 6.766156 5.803287 8.215529 4.309902 10.612685 11.516972 2.434485 2.812918 2.456576 1.415508 1.408809 0.000000 15.113408 16.186526 4.929996 16.001751 17.787501 15.383139 11.171523 8.733973 7.315801 9.853275 6.270750 12.364069 13.562807 3.855214 2.548941 1.519627 4.377462 2.555068 3.849482 0.000000 6.581184 7.791807 4.128887 8.192779 9.290721 7.049503 2.713091 1.107394 2.193221 2.165496 2.789020 4.073640 4.854409 5.173425 6.426117 7.603483 5.345172 7.715007 6.710265 8.946968 0.000000 6.829104 7.495182 4.129640 7.742819 9.040933 6.515793 2.728772 1.110773 2.184290 2.177725 2.796628 4.150724 5.057684 5.191393 6.442451 7.629781 5.377210 7.751511 6.749925 8.971302 1.780652 0.000000 7.871660 9.180287 2.617058 9.099061 10.758975 8.641885 4.161839 2.188135 1.106861 2.791620 2.156256 5.193704 6.429701 3.950340 4.818298 6.169988 4.773548 6.721803 6.128469 7.272436 2.557981 3.103267 0.000000 8.087992 8.936557 2.619456 8.709081 10.549619 8.215155 4.177452 2.191024 1.106789 2.815022 2.158305 5.264442 6.588735 3.967821 4.839486 6.198131 4.795017 6.753067 6.156860 7.301853 3.110336 2.535405 1.778542 0.000000 5.313840 6.761133 5.096631 6.723814 8.310173 6.451747 2.098328 2.178452 2.809018 1.107986 4.217635 2.721389 4.017682 6.431683 7.384096 8.734486 7.060575 9.204101 8.459493 9.851893 2.503434 3.093826 2.586583 3.179267 0.000000 5.652539 6.458613 5.059873 6.189182 8.073582 5.915383 2.160144 2.183030 2.765229 1.117887 4.203483 2.864288 4.307204 6.416270 7.357733 8.721537 7.071183 9.211143 8.477905 9.830527 3.090827 2.551867 3.077637 2.560487 1.783788 0.000000 9.341120 10.097704 2.122612 10.247276 11.649001 9.094570 5.211659 2.820105 2.190204 4.256781 1.110755 6.610089 7.588067 2.765681 4.084815 5.135209 2.858087 5.175982 4.214925 6.536310 3.151945 2.609860 3.091672 2.522664 4.795175 4.450112 0.000000 9.148130 10.313455 2.122600 10.581401 11.838010 9.483945 5.195823 2.815651 2.188724 4.237874 1.110578 6.549509 7.445119 2.745003 4.062999 5.104956 2.827873 5.139741 4.178740 6.506563 2.598454 3.170002 2.518180 3.092025 4.415650 4.767401 1.803166 0.000000 4.479424 5.055268 6.432688 5.519611 6.582328 4.160955 1.028241 2.681344 4.142261 2.107939 5.138688 2.103590 2.697777 7.590845 8.802831 10.040394 7.798881 10.194391 9.170942 11.348055 2.943916 2.485443 4.669914 4.395679 2.985020 2.589919 5.090828 5.329940 0.000000 2.989782 4.684358 7.459323 4.726690 6.144778 4.792293 2.094657 4.081506 5.100258 2.663124 6.474008 1.106652 2.179237 8.785330 9.771078 11.119693 9.321106 11.545298 10.725015 12.244234 4.238457 4.634307 4.982825 5.337377 2.396243 3.049683 6.884732 6.606008 2.986721 0.000000 3.009049 3.659235 7.857194 3.472898 5.255332 3.514363 2.177914 4.372999 5.469102 2.970763 6.830798 1.114704 2.177095 9.185152 10.197838 11.548530 9.690338 11.952160 11.101785 12.691923 4.816753 4.538390 5.659254 5.438039 3.294443 2.889965 6.990448 7.162545 2.548863 1.784616 0.000000 2.434522 2.828591 8.931271 3.935296 4.195405 2.256734 2.760858 5.128980 6.585101 4.210885 7.639942 2.194167 1.110738 10.104190 11.311845 12.558417 10.279424 12.696477 11.636719 13.860302 5.145660 5.052956 6.913953 6.846524 4.667588 4.621026 7.643128 7.701347 2.582271 3.105463 2.518559 0.000000 2.439720 4.087793 8.570179 5.112543 5.283576 3.964114 2.683057 4.864469 6.271828 3.997498 7.302897 2.205579 1.105715 9.724178 10.915818 12.149121 9.905297 12.290872 11.249293 13.439741 4.578848 5.115624 6.367123 6.764245 4.088634 4.731281 7.522930 7.159848 2.991370 2.568911 3.113580 1.793114 0.000000 12.471336 13.559696 2.552290 13.301843 15.168150 12.848534 8.606419 6.260131 4.755997 7.224831 4.021129 9.718471 10.990449 2.163438 1.095267 2.186591 3.437870 3.443130 3.907799 2.777087 6.609666 6.615962 4.647386 4.663240 7.189139 7.143165 4.503894 4.489655 8.865242 9.565209 10.004892 11.338433 10.946056 0.000000 11.210079 12.127141 2.792574 12.438784 13.630203 11.100258 7.174301 4.792281 4.115633 6.304656 2.595562 8.602524 9.424106 2.195523 3.459400 3.951506 1.093768 3.444560 2.177196 5.471101 4.672843 4.707043 4.628193 4.644259 6.653939 6.676000 2.365606 2.340763 7.073298 8.798311 9.132381 9.503179 9.150547 4.348581 0.000000 15.276909 16.266667 5.320748 16.373530 17.814513 15.285800 11.230068 8.747776 7.618071 10.126993 6.216108 12.584208 13.565275 3.917364 3.433512 2.184507 3.449608 1.096348 2.175745 2.759150 8.747326 8.788135 7.808293 7.842468 10.288074 10.300797 6.205412 6.166731 11.232957 12.624339 13.032933 13.726451 13.314252 4.354594 4.344294 0.000000 13.677702 14.584631 4.658289 14.912361 16.070594 13.509452 9.663201 7.280548 6.494741 8.783132 4.966924 11.092474 11.885172 3.426313 3.908997 3.448588 2.171099 2.173090 1.096079 4.726647 7.125860 7.171987 6.887628 6.916934 9.082911 9.115019 4.741019 4.703710 9.538548 11.267024 11.621261 11.942462 11.564188 5.003850 2.492456 2.503114 0.000000 15.699848 16.887510 5.615436 16.756034 18.478650 16.114843 11.809669 9.375159 7.984073 10.508924 6.910492 13.000040 14.158880 4.503291 3.284484 2.178559 4.885339 2.871541 4.202748 1.106265 9.482670 9.674634 7.850974 8.080081 10.435296 10.568445 7.250989 6.994917 12.025322 12.830175 13.394329 14.498309 13.965393 3.550555 5.957199 2.809197 4.962001 0.000000 14.877536 15.974921 4.887831 15.677445 17.585153 15.250894 11.026282 8.660330 7.171130 9.646210 6.321882 12.135627 13.406744 4.071256 2.655878 2.182522 4.895016 3.476558 4.638495 1.103283 8.954693 8.972362 7.033186 7.060111 9.579838 9.544783 6.687274 6.661279 11.270310 11.954159 12.411096 13.755180 13.337813 2.422395 5.972032 3.830832 5.606362 1.785381 0.000000 15.836338 16.783960 5.614367 16.575964 18.386356 15.915936 11.836231 9.390831 7.995538 10.534420 6.915496 13.052248 14.256250 4.502537 3.281764 2.179114 4.886879 2.876793 4.206890 1.106335 9.660441 9.522046 8.061830 7.894055 10.617364 10.449441 7.030552 7.224649 11.941914 12.995973 13.327108 14.490454 14.174219 3.545415 5.958609 2.817781 4.967528 1.779224 1.785259 0.000000 4.169555 2.361123 12.023779 1.003795 2.823561 3.223197 6.375110 8.612797 9.702984 7.308454 11.019919 5.220629 4.994778 13.335129 14.314724 15.659453 13.811341 16.066147 15.201065 16.761383 9.072055 8.509794 9.971981 9.476120 7.654183 7.000226 10.995080 11.427230 6.324529 5.717590 4.385872 4.736081 6.025309 14.073742 13.214029 17.134602 15.670799 17.545878 16.432592 17.297817 0.000000 C13H21NO4S2 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 0 298.2733999999998 AuxInfo=1/0/N:20,8,9,19,18,17,10,12,11,13,15,16,14,7,3,1;4,5,6,2/E:;(2,3)/CRV:4.3,5.3,6.3,11.3,12.3,13.3,16.1;2.1,3.1,4.3/rA:41S1S3OOO1O1NCCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s2;;;s8;s7s8;s3s9;s7;s1s12;s3;s14;s15;s14;s16;s17s18;s16;s8;s8;s9;s9;s10;s10;s11;s11;s7;s12;s12;s13;s13;s15;s17;s18;s19;s20;s20;s20;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1312181 0.0448841 0.0446441 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= 14535 NPrTT= 71357 LenC2= 9843 LenP2D= 29886. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 8.06D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 227 230 230 230 230 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1657.53333880693 -1657.79210852655 -0.258769719621 -1657.64637426792 0.145734258628 -1655.74798920278 1.898385065143 -1655.74803603772 -0.000046834940 -1654.28453807635 1.463497961364 -1637.75419613854 16.530341937817 -1649.89667562795 -12.142479489410 -1655.29798573545 -5.401310107499 -1657.37601360237 -2.078027866922 -1657.60952622014 -0.233512617772 -1657.79685331305 -0.187327092911 -1657.25703701039 0.539816302660 -1657.55742870954 -0.300391699151 -1658.22949771347 -0.672069003931 -1658.30473361800 -0.075235904528 -1658.31154827623 -0.006814658231 -1658.31293985372 -0.001391577488 -1658.31370080546 -0.000760951739 -1658.31374380157 -0.000042996114 -1658.31373017900 0.000013622571 -1658.31373972782 -0.000009548817 -1658.31374747468 -0.000007746863 -1658.31375334578 -0.000005871094 -1658.31375354122 -0.000000195448 -1658.31375355376 -0.000000012539 -1658.31375357298 -0.000000019215 -1658.31375357328 -0.000000000300 -1658.31375357327 0.000000000010 -1658.31375357328 -0.000000000015 -1658.31375357331 -0.000000000026 -1658.31375357 31 1.651942267942e+03 -7.140456476958e+03 2.211926008211e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 221848 IEndB= 221848 NGot= 402653184 MDV= 402514799 LenX= 402514799 LenY= 402447794 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 402652512 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 560000000 NMat= 126 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 126 NMatS0= 126 NMatT0= 0 NMatD0= 126 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.47D-14 1.00D-09 XBig12= 2.60D+04 1.59D+02. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.47D-14 1.00D-09 XBig12= 9.64D+03 2.01D+01. 123 vectors produced by pass 2 Test12= 1.47D-14 1.00D-09 XBig12= 3.78D+01 8.61D-01. 123 vectors produced by pass 3 Test12= 1.47D-14 1.00D-09 XBig12= 2.61D-02 2.72D-02. 72 vectors produced by pass 4 Test12= 1.47D-14 1.00D-09 XBig12= 4.09D-06 1.71D-04. 10 vectors produced by pass 5 Test12= 1.47D-14 1.00D-09 XBig12= 3.90D-10 2.56D-06. 3 vectors produced by pass 6 Test12= 1.47D-14 1.00D-09 XBig12= 5.36D-14 2.59D-08. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 577 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 270.35 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 470.311 -6.269 183.666 21.503 -0.414 157.079 1838.349 -8.671 419.319 113.698 -51.766 395.404 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3379.200S 2017-11-10T23:34:52.000+01:00 -88.31526 -88.12544 -18.81398 -18.80512 -18.80401 -18.78966 -14.01516 -9.96159 -9.95902 -9.94883 -9.94657 -9.94283 -9.91561 -9.91497 -9.91002 -9.90655 -9.90308 -9.89724 -9.89568 -9.89107 -7.90588 -7.72406 -5.92598 -5.92501 -5.92192 -5.74885 -5.74340 -5.73212 -1.00996 -0.96560 -0.92810 -0.91362 -0.85199 -0.77517 -0.75133 -0.73317 -0.69757 -0.68693 -0.66240 -0.64299 -0.62059 -0.61428 -0.57941 -0.56096 -0.54637 -0.53796 -0.51928 -0.48289 -0.47212 -0.46732 -0.45630 -0.44629 -0.43525 -0.43432 -0.42822 -0.41944 -0.41453 -0.41160 -0.38667 -0.37739 -0.37331 -0.37220 -0.36896 -0.36332 -0.35057 -0.34693 -0.34095 -0.33411 -0.32647 -0.32242 -0.31945 -0.31111 -0.30552 -0.30263 -0.29534 -0.28826 -0.27870 -0.27705 -0.27151 -0.26985 -0.26162 -0.23077 -0.21765 -0.19881 -0.19113 -0.18608 -0.10746 -0.04809 -0.03313 -0.02501 -0.02247 0.01654 0.04168 0.04716 0.05251 0.06895 0.07779 0.08755 0.09834 0.10071 0.10141 0.10364 0.11561 0.12612 0.13152 0.13403 0.13891 0.14612 0.14724 0.15146 0.16075 0.16168 0.16952 0.17319 0.17622 0.18115 0.18224 0.18844 0.19298 0.20293 0.21101 0.21929 0.22193 0.22912 0.24536 0.24805 0.25031 0.25853 0.26721 0.26896 0.27789 0.27837 0.28721 0.29788 0.30857 0.31549 0.32069 0.32967 0.33458 0.34607 0.35012 0.35486 0.36862 0.36954 0.37502 0.38502 0.38960 0.39306 0.40125 0.40942 0.41262 0.41612 0.42553 0.43096 0.43957 0.44619 0.44847 0.45699 0.46963 0.47639 0.48124 0.48620 0.50927 0.51767 0.52691 0.53024 0.54290 0.54925 0.57337 0.59005 0.59899 0.61254 0.62365 0.62522 0.64231 0.64564 0.65432 0.66670 0.69506 0.70819 0.72016 0.74073 0.74815 0.75802 0.77270 0.77664 0.78530 0.81391 0.82694 0.83286 0.84142 0.87563 0.89102 0.89887 0.90865 0.91982 0.93474 0.94411 0.96632 0.97385 0.97636 0.98466 0.99746 1.01594 1.02734 1.03647 1.06715 1.07019 1.07963 1.08274 1.09110 1.10542 1.11989 1.13184 1.14061 1.15597 1.17209 1.18109 1.18751 1.23821 1.25184 1.28043 1.29591 1.34291 1.34730 1.41496 1.47786 1.51387 1.54168 1.80067 4.97392 5.01764 5.02531 5.10145 5.12204 5.16664 7.09047 7.33138 22.29344 22.46927 22.51089 22.53981 22.55297 22.55682 22.59687 22.62468 22.63065 22.65214 22.66030 22.69997 22.78332 31.47526 41.33032 41.36133 41.42022 41.56572 191.28141 191.55876 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 S S O O O O N 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 0.100413 0.969948 -0.274036 -0.558798 -0.493737 -0.502081 -0.281066 -0.383347 -0.394319 -0.362179 -0.302820 -0.267906 -0.760931 0.385656 -0.579935 0.477097 -0.377241 -0.381569 -0.215462 -0.806515 0.216644 0.187047 0.213137 0.215199 0.219900 0.201565 0.203653 0.205292 0.270245 0.220729 0.230398 0.309880 0.298559 0.253231 0.248018 0.229641 0.220437 0.229800 0.225739 0.230027 0.379685 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 S S O O O O N C C C C C C C C C C C C C 0.100413 0.969948 -0.274036 -0.179113 -0.493737 -0.502081 -0.010821 0.020344 0.034017 0.059287 0.106125 0.183222 -0.152492 0.385656 -0.326704 0.477097 -0.129223 -0.151928 0.004975 -0.120949 0.00000 1.57080614e+00 -1.46358693e-01 -4.16093465e-02 4.70310882e+02 -6.26862483e+00 1.83665683e+02 2.15028036e+01 -4.14459252e-01 1.57078650e+02 -6.2397 -2.4184 -0.0021 -0.0019 -0.0012 6.4807 13.3630 16.2419 18.9383 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.7305 16.0946 18.7929 24.3624 31.9649 33.3913 49.6661 68.6432 83.5670 95.1957 116.9118 125.2278 133.3718 137.2591 148.4092 161.5931 178.7559 188.9570 211.9552 216.0454 232.6163 244.9125 256.0051 284.8172 306.0719 327.9527 332.5568 403.1374 413.1509 443.6670 457.5403 494.5302 511.4009 524.1281 562.1709 601.0049 612.2093 692.8727 698.8795 729.1484 747.1068 751.5444 777.3668 813.7979 828.2402 865.4574 886.2014 889.0753 928.7861 933.7512 965.2602 972.7861 980.8205 982.2592 1017.7932 1023.6184 1036.7129 1047.1270 1058.9585 1066.6374 1069.6677 1099.1518 1108.7099 1114.8656 1151.5717 1154.9674 1159.3153 1183.7616 1190.6098 1240.5753 1249.4571 1254.9851 1273.2313 1282.3561 1288.5291 1292.3886 1297.3539 1320.8960 1349.7690 1379.3759 1383.1753 1392.3412 1397.8080 1423.8654 1435.1459 1455.0057 1469.4525 1470.2908 1471.3757 1475.2609 1480.1644 1483.4006 1489.4750 1493.9632 1588.9469 1623.0877 2879.2186 2917.8609 2942.9018 2955.3803 2963.6270 2977.9919 2995.4050 2998.9813 3003.0622 3027.1850 3029.7273 3055.2761 3056.2242 3064.7619 3086.8932 3122.4840 3143.2464 3148.4964 3166.5205 3452.4188 3457.5651 5.4037 5.1190 5.8050 5.8175 1.3785 2.7251 5.3451 3.0381 2.6629 2.7498 3.6935 5.3875 2.2561 2.4883 2.3768 5.2808 2.7624 2.3527 4.3076 2.9388 5.0884 4.1778 4.1547 9.3134 6.2885 4.7891 3.3914 11.7201 3.4058 2.8563 4.6130 3.5569 5.1095 16.8644 3.5807 5.7729 1.3086 2.0270 4.6870 6.5154 1.2133 1.0841 1.4748 1.1597 15.2441 1.3072 4.4095 1.4706 1.2216 9.4994 1.3180 2.2159 1.8839 4.9979 2.6167 2.2870 3.2883 1.5491 1.2608 2.9858 2.5720 1.6239 2.6157 1.3418 1.7795 1.8162 2.0822 1.1423 1.4151 1.2318 1.3245 3.3102 1.2797 1.0542 1.1403 1.1188 1.3349 1.2728 1.3981 2.2848 1.4968 2.2206 1.2967 1.0764 2.2254 1.2480 1.0696 1.0456 1.0895 2.3003 1.1369 1.1876 1.1120 1.1113 5.8908 6.5173 1.0701 1.0693 1.0551 1.0638 1.0635 1.0372 1.0619 1.1059 1.0836 1.0904 1.0998 1.0980 1.0976 1.1048 1.0987 1.0863 1.0933 1.0921 1.0963 1.0661 1.0749 0.0004 0.0008 0.0012 0.0020 0.0008 0.0018 0.0078 0.0084 0.0110 0.0147 0.0297 0.0498 0.0236 0.0276 0.0308 0.0812 0.0520 0.0495 0.1140 0.0808 0.1622 0.1476 0.1604 0.4451 0.3471 0.3035 0.2210 1.1222 0.3425 0.3313 0.5690 0.5125 0.7873 2.7296 0.6667 1.2286 0.2890 0.5733 1.3488 2.0409 0.3990 0.3608 0.5251 0.4525 6.1612 0.5769 2.0404 0.6849 0.6209 4.8799 0.7235 1.2355 1.0678 2.8411 1.5971 1.4119 2.0823 1.0007 0.8330 2.0015 1.7339 1.1559 1.8944 0.9826 1.3904 1.4275 1.6488 0.9431 1.1819 1.1170 1.2182 3.0718 1.2223 1.0214 1.1155 1.1010 1.3238 1.3084 1.5007 2.5613 1.6872 2.5364 1.4928 1.2858 2.7006 1.5566 1.3607 1.3318 1.3897 2.9497 1.4676 1.5398 1.4536 1.4614 8.7629 10.1159 5.2268 5.3638 5.3838 5.4743 5.5032 5.4197 5.6139 5.8601 5.7578 5.8875 5.9478 6.0386 6.0402 6.1139 6.1687 6.2401 6.3640 6.3788 6.4766 7.4865 7.5710 0.7317 0.1290 0.5586 0.3248 1.0911 0.4592 1.1350 2.2643 0.9545 0.1319 23.0805 4.9796 1.9621 4.2449 3.5365 6.7175 14.2342 57.2759 57.5957 1.3149 0.5573 10.8188 17.5534 22.0022 15.5353 3.7973 7.4696 38.5749 48.8333 6.3446 9.2458 35.5670 6.0008 183.6836 0.1314 2.8147 248.4937 24.7866 1.6775 17.3469 9.3411 13.5692 53.8170 6.2420 93.8519 3.6706 4.9862 14.1546 9.1763 78.7130 0.2539 21.5080 11.3578 1.5907 55.5522 19.8103 39.3418 13.4439 65.9632 0.5336 10.1581 7.3850 0.7038 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