Gaussian 09 GINC-KIMIK2024 CBGUSER 000270320 EM64L-G09RevD.01 17-Mar-2018 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 260.2452999999998 0 1 AuxInfo=1/0/N:13,14,9,10,17,15,16,11,12,8,7,3,4,5,6,1,2/E:(1,2)(3,4)(6,7)(8,9)(12,13,14,15)(16,17)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.1,13.1,14.1,15.1/rA:33SSO1O1O1O1CC3CCC3C3CCC3C3C3HHHHHHHHHHHHHHHH/rB:;s1;s1;s2;s2;s1s2;s7;s1;s2;s8;s8;s9;s10;s11;s12;s15s16;s7;s9;s9;s10;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22053.inp" -scrdir="/scratch/" chk=000270320.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 000270320 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 32 32 16 16 16 16 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 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 1 1 2 2 2 2 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 14 15 15 16 16 17 3 4 7 9 5 6 7 10 8 18 11 12 13 19 20 14 21 22 15 23 16 24 25 26 27 28 29 30 17 31 17 32 33 1.448 1.443 1.8238 1.7468 1.4414 1.4598 1.7799 1.7618 1.4901 1.1275 1.4059 1.4064 1.5206 1.1251 1.1101 1.5211 1.1091 1.1115 1.3972 1.0903 1.3966 1.0954 1.0988 1.0994 1.1024 1.0983 1.0998 1.1028 1.398 1.0903 1.3982 1.0902 1.0887 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 7 5 5 5 6 6 7 1 1 1 2 2 8 7 7 11 1 1 1 13 13 19 2 2 2 14 14 21 8 8 15 8 8 16 9 9 9 25 25 26 10 10 10 28 28 29 11 11 17 12 12 17 15 15 16 1 1 1 1 1 1 2 2 2 2 2 2 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 4 7 9 7 9 9 6 7 10 7 10 10 2 8 18 8 18 18 11 12 12 13 19 20 19 20 20 14 21 22 21 22 22 15 23 23 16 24 24 25 26 27 26 27 27 28 29 30 29 30 30 17 31 31 17 32 32 16 33 33 118.3421 105.3684 109.9064 105.4626 110.5292 106.3511 120.0262 108.7342 108.0398 104.7716 109.0644 105.2467 117.9242 107.7963 102.8874 111.7137 106.4416 109.5165 119.44 121.3216 119.2376 109.376 112.1614 112.387 109.1519 109.6652 103.9518 109.2066 112.2261 112.3134 109.6417 109.344 103.9801 120.2509 120.1728 119.5455 120.1458 120.8254 119.0287 110.8554 112.2898 111.9238 107.0031 106.6756 107.7961 111.126 112.1447 111.9892 106.8994 106.9599 107.4211 120.3062 119.6737 120.0183 120.4229 119.6213 119.9555 119.6351 120.1639 120.199 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 4 9 9 9 3 3 3 4 4 4 7 7 7 5 5 5 6 6 6 10 10 10 5 5 5 6 6 6 7 7 7 1 1 2 2 18 18 7 7 12 12 7 7 11 11 1 1 1 19 19 19 20 20 20 2 2 2 21 21 21 22 22 22 8 8 23 23 8 8 24 24 11 11 31 31 12 12 32 32 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 2 8 18 2 8 18 2 8 18 13 19 20 13 19 20 13 19 20 1 8 18 1 8 18 1 8 18 14 21 22 14 21 22 14 21 22 11 12 11 12 11 12 15 23 15 23 16 24 16 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 17 31 17 31 17 32 17 32 16 33 16 33 15 33 15 33 177.3995 49.8175 -65.8645 -56.6661 175.7519 60.0699 60.7434 -66.8385 177.4794 78.7015 -160.0497 -43.3489 -53.7326 67.5161 -175.7831 -167.721 -46.4723 70.2286 80.8579 -153.4526 -33.9514 -48.6271 77.0624 -163.4364 -163.5874 -37.8979 81.6033 -50.0389 71.7555 -171.5137 81.9787 -156.227 -39.4961 -166.0712 -44.2768 72.454 -96.9846 82.6807 131.9265 -48.4082 14.2568 -166.0779 179.8993 1.9284 0.227 -177.7439 -179.9667 -0.0837 -0.3008 179.5823 176.5203 -63.8517 57.5508 53.4662 173.0941 -65.5033 -59.8093 59.8186 -178.7788 175.6515 -64.7642 56.0951 52.3092 171.8935 -67.2472 -61.091 58.4933 179.3526 0.1155 -179.3834 178.0991 -1.3998 0.033 179.8108 -179.8521 -0.0744 -0.3846 -179.8761 179.1126 -0.3789 0.3105 179.8018 -179.4665 0.0248 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 187 198 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 33 33 33 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= 10153 NPrTT= 49858 LenC2= 9279 LenP2D= 29211. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 8.72D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 187 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00071 0.00427 0.00470 0.00472 0.00517 0.00719 0.00959 0.01698 0.02036 0.02073 0.02103 0.02114 0.02117 0.02120 0.02129 0.02680 0.03143 0.03907 0.04428 0.04534 0.04669 0.04706 0.05183 0.05474 0.05551 0.05834 0.05905 0.06706 0.07272 0.07569 0.08061 0.08150 0.08328 0.08946 0.10991 0.11313 0.11345 0.11526 0.13434 0.15802 0.15995 0.15999 0.15999 0.16000 0.16001 0.16009 0.16013 0.16034 0.16068 0.16245 0.17208 0.17332 0.18675 0.20643 0.21990 0.22004 0.22015 0.22182 0.23637 0.25105 0.25768 0.26555 0.29437 0.30282 0.30545 0.30869 0.31227 0.32482 0.32669 0.32759 0.33356 0.33408 0.33665 0.33719 0.33818 0.33878 0.34169 0.34396 0.34622 0.34780 0.34809 0.34924 0.35072 0.41424 0.41719 0.44987 0.45049 0.45935 0.46037 0.47144 0.92451 0.97457 0.98741 RFO step: Lambda=-3.74945110D-08. 1 2 0.00106328 0.00000055 0.00000032 0.00000007 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 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 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 3.08971 3.07667 3.91506 3.71354 3.07729 3.11603 3.71405 3.71652 2.79458 2.08439 2.69084 2.69567 2.87964 2.08749 2.08061 2.88028 2.08304 2.07864 2.66499 2.06992 2.66245 2.07318 2.09094 2.08444 2.08461 2.09003 2.08483 2.08531 2.67218 2.06927 2.67584 2.06999 2.07001 2.09358 1.78310 1.89954 1.88617 1.90515 1.88410 2.09770 1.90660 1.86993 1.87077 1.86413 1.83835 1.90561 1.94490 1.72667 2.00571 1.81915 2.03752 2.06506 2.13501 2.08196 1.88236 1.79694 1.77994 2.00137 2.01068 1.96220 1.86977 1.81062 1.80998 1.99368 2.01035 1.94576 2.09983 2.08715 2.09604 2.09389 2.08705 2.10220 1.88956 1.95995 1.93708 1.89015 1.88665 1.89850 1.90148 1.94468 1.93896 1.88918 1.89002 1.89808 2.09666 2.08975 2.09675 2.10184 2.08832 2.09301 2.09205 2.09516 2.09595 3.03472 0.80048 -1.35391 -1.02466 3.02428 0.86989 1.03378 -1.20046 2.92833 1.60838 -2.55240 -0.51595 -0.70606 1.41635 -2.83039 -2.75226 -0.62985 1.40660 1.29793 -2.78554 -0.53361 -1.00096 1.19875 -2.83250 -2.98176 -0.78204 1.46989 -0.93542 1.17925 -3.06894 1.33359 -2.83492 -0.79993 -2.96416 -0.84948 1.18551 -1.67642 1.41300 2.42748 -0.76628 0.28911 -2.90465 3.10443 -0.01790 0.01338 -3.10895 -3.10819 0.04357 -0.01925 3.13250 3.06718 -1.13006 0.99922 1.07705 -3.12019 -0.99091 -1.24170 0.84424 2.97352 3.09039 -1.10966 1.00972 1.09575 -3.10430 -0.98492 -1.18979 0.89334 3.01272 -0.00088 -3.13388 3.12135 -0.01165 0.01272 -3.13522 -3.13913 -0.00389 -0.00586 -3.14067 3.12711 -0.00770 -0.00009 3.13472 -3.13531 -0.00051 0.00000 0.00009 -0.00006 0.00005 0.00001 -0.00002 -0.00006 0.00004 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00001 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 -0.00001 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 -0.00001 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 -0.00001 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 0.00000 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 0.00008 0.00012 -0.00068 0.00021 0.00000 -0.00002 0.00019 0.00012 0.00001 0.00001 -0.00003 0.00001 0.00000 0.00001 -0.00003 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00019 0.00006 -0.00018 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-0.00019 -0.00016 -0.00010 -0.00009 -0.00032 -0.00026 -0.00025 -0.00002 0.00002 -0.00005 -0.00001 -0.00013 -0.00007 -0.00039 -0.00033 0.00010 0.00007 0.00006 0.00003 -0.00002 0.00001 -0.00008 -0.00005 -0.00004 0.00003 -0.00020 0.00018 -0.00002 -0.00003 -0.00015 0.00009 0.00005 0.00000 -0.00002 0.00000 -0.00001 -0.00002 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 -0.00005 -0.00003 0.00012 -0.00006 0.00003 -0.00001 0.00000 0.00002 0.00003 0.00007 -0.00002 -0.00003 0.00000 0.00007 -0.00007 0.00002 -0.00001 -0.00001 -0.00003 -0.00003 0.00000 0.00002 0.00005 -0.00002 -0.00004 -0.00005 0.00005 0.00003 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00003 -0.00003 0.00004 -0.00001 -0.00002 -0.00001 -0.00003 0.00000 0.00004 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00014 -0.00018 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0.00006 -0.00022 -0.00002 -0.00003 -0.00004 0.00017 0.00000 0.00003 0.00002 -0.00022 0.00017 0.00029 0.00013 -0.00026 -0.00010 -0.00018 0.00013 -0.00013 0.00000 -0.00008 -0.00009 -0.00009 0.00000 0.00002 0.00019 -0.00006 -0.00011 0.00000 0.00001 0.00003 0.00011 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00003 0.00000 0.00001 0.00001 -0.00005 0.00000 0.00003 0.00001 0.00000 0.00001 -0.00008 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00008 0.00007 0.00007 0.00010 0.00008 0.00009 -0.00006 -0.00008 -0.00007 -0.00024 -0.00033 -0.00019 -0.00029 -0.00038 -0.00024 0.00000 -0.00008 0.00005 0.00007 0.00040 -0.00009 -0.00003 0.00030 -0.00019 0.00004 0.00037 -0.00013 -0.00089 -0.00097 -0.00089 -0.00093 -0.00100 -0.00093 -0.00098 -0.00106 -0.00098 -0.00122 -0.00110 -0.00149 -0.00137 -0.00097 -0.00084 0.00011 0.00011 -0.00001 -0.00001 -0.00015 0.00029 -0.00001 0.00043 -0.00026 -0.00023 -0.00022 -0.00010 -0.00007 -0.00005 -0.00041 -0.00038 -0.00037 -0.00022 -0.00018 -0.00015 -0.00005 -0.00001 0.00003 -0.00025 -0.00021 -0.00017 0.00000 -0.00008 0.00001 -0.00007 0.00005 0.00005 -0.00040 -0.00039 0.00003 0.00002 0.00011 0.00010 -0.00005 -0.00005 -0.00006 -0.00006 3.08974 3.07682 3.91418 3.71392 3.07728 3.11598 3.71409 3.71673 2.79465 2.08441 2.69080 2.69568 2.87962 2.08748 2.08060 2.88026 2.08303 2.07863 2.66500 2.06993 2.66243 2.07317 2.09094 2.08443 2.08463 2.09003 2.08482 2.08533 2.67217 2.06927 2.67584 2.06999 2.07001 2.09359 1.78330 1.89960 1.88594 1.90513 1.88407 2.09766 1.90677 1.86994 1.87080 1.86414 1.83813 1.90578 1.94518 1.72680 2.00545 1.81905 2.03735 2.06519 2.13488 2.08196 1.88228 1.79685 1.77985 2.00137 2.01070 1.96238 1.86970 1.81050 1.80998 1.99369 2.01038 1.94587 2.09984 2.08714 2.09604 2.09390 2.08703 2.10221 1.88959 1.95995 1.93709 1.89016 1.88659 1.89851 1.90151 1.94469 1.93896 1.88920 1.88995 1.89810 2.09664 2.08976 2.09675 2.10183 2.08834 2.09300 2.09206 2.09516 2.09595 3.03480 0.80055 -1.35384 -1.02456 3.02437 0.86998 1.03371 -1.20054 2.92826 1.60814 -2.55272 -0.51614 -0.70635 1.41597 -2.83062 -2.75226 -0.62993 1.40665 1.29800 -2.78514 -0.53370 -1.00099 1.19906 -2.83269 -2.98172 -0.78168 1.46976 -0.93632 1.17828 -3.06984 1.33266 -2.83593 -0.80086 -2.96514 -0.85054 1.18452 -1.67764 1.41191 2.42599 -0.76765 0.28815 -2.90549 3.10454 -0.01780 0.01337 -3.10896 -3.10833 0.04386 -0.01927 3.13293 3.06692 -1.13029 0.99900 1.07696 -3.12026 -0.99097 -1.24211 0.84386 2.97315 3.09017 -1.10984 1.00957 1.09570 -3.10431 -0.98490 -1.19004 0.89314 3.01255 -0.00087 -3.13396 3.12136 -0.01172 0.01277 -3.13517 -3.13952 -0.00428 -0.00584 -3.14065 3.12721 -0.00760 -0.00015 3.13467 -3.13538 -0.00056 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000086 0.000011 0.006046 0.001063 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.270471e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 1 1 2 2 2 2 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 14 15 15 16 16 17 3 4 7 9 5 6 7 10 8 18 11 12 13 19 20 14 21 22 15 23 16 24 25 26 27 28 29 30 17 31 17 32 33 1.635 1.6281 2.0718 1.9651 1.6284 1.6489 1.9654 1.9667 1.4788 1.103 1.4239 1.4265 1.5238 1.1046 1.101 1.5242 1.1023 1.1 1.4103 1.0954 1.4089 1.0971 1.1065 1.103 1.1031 1.106 1.1032 1.1035 1.4141 1.095 1.416 1.0954 1.0954 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 4 4 7 5 5 5 6 6 7 1 1 1 2 2 8 7 7 11 1 1 1 13 13 19 2 2 2 14 14 21 8 8 15 8 8 16 9 9 9 25 25 26 10 10 10 28 28 29 11 11 17 12 12 17 15 15 16 1 1 1 1 1 1 2 2 2 2 2 2 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 4 7 9 7 9 9 6 7 10 7 10 10 2 8 18 8 18 18 11 12 12 13 19 20 19 20 20 14 21 22 21 22 22 15 23 23 16 24 24 25 26 27 26 27 27 28 29 30 29 30 30 17 31 31 17 32 32 16 33 33 119.9531 102.1641 108.8357 108.0693 109.157 107.9509 120.1892 109.24 107.1394 107.187 106.8066 105.3297 109.1832 111.4344 98.931 114.9188 104.2297 116.7415 118.3192 122.3268 119.2875 107.8515 102.9573 101.9831 114.6699 115.2034 112.4257 107.1298 103.7406 103.7041 114.2293 115.1846 111.4838 120.3114 119.585 120.0943 119.9711 119.579 120.4473 108.2639 112.2969 110.9868 108.2977 108.097 108.7762 108.947 111.4221 111.0942 108.2422 108.2905 108.752 120.1295 119.7338 120.1349 120.4265 119.6519 119.9207 119.8658 120.0439 120.0892 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 4 4 4 9 9 9 3 3 3 4 4 4 7 7 7 5 5 5 6 6 6 10 10 10 5 5 5 6 6 6 7 7 7 1 1 2 2 18 18 7 7 12 12 7 7 11 11 1 1 1 19 19 19 20 20 20 2 2 2 21 21 21 22 22 22 8 8 23 23 8 8 24 24 11 11 31 31 12 12 32 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 2 8 18 2 8 18 2 8 18 13 19 20 13 19 20 13 19 20 1 8 18 1 8 18 1 8 18 14 21 22 14 21 22 14 21 22 11 12 11 12 11 12 15 23 15 23 16 24 16 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 17 31 17 31 17 32 17 32 16 33 16 33 15 33 15 173.8766 45.8639 -77.5736 -58.7087 173.2787 49.8412 59.2311 -68.7816 167.7809 92.1534 -146.2416 -29.5616 -40.4541 81.1509 -162.1691 -157.6928 -36.0879 80.5922 74.3662 -159.5995 -30.5735 -57.3508 68.6835 -162.2905 -170.8421 -44.8078 84.2182 -53.5957 67.5661 -175.8375 76.4092 -162.429 -45.8326 -169.8336 -48.6719 67.9246 -96.0516 80.9592 139.0844 -43.9048 16.565 -166.4242 177.8705 -1.0259 0.7666 -178.1298 -178.086 2.4964 -1.1032 179.4792 175.7367 -64.7479 57.2509 61.7107 -178.774 -56.7752 -71.1439 48.3714 170.3702 177.0664 -63.5788 57.8526 62.782 -177.8632 -56.4318 -68.1699 51.1849 172.6163 -0.0503 -179.5583 178.8405 -0.6675 0.7288 -179.6351 -179.8586 -0.2226 -0.336 -179.9474 179.17 -0.4414 -0.0052 179.606 -179.6403 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 260.2452999999998 AuxInfo=1/0/N:13,14,9,10,17,15,16,11,12,8,7,3,4,5,6,1,2/E:(1,2)(3,4)(6,7)(8,9)(12,13,14,15)(16,17)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.1,13.1,14.1,15.1/rA:33SSO1O1O1O1CC3CCC3C3CCC3C3C3HHHHHHHHHHHHHHHH/rB:;s1;s1;s2;s2;s1s2;s7;s1;s2;s8;s8;s9;s10;s11;s12;s15s16;s7;s9;s9;s10;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.087819 0.000000 1.447964 4.249437 0.000000 1.442990 3.355233 2.482466 0.000000 3.654054 1.441403 4.846609 3.343957 0.000000 3.258786 1.459843 4.543771 3.624039 2.512901 0.000000 1.823750 1.779938 2.611969 2.609891 2.625615 2.573781 0.000000 2.684673 2.711262 2.914981 3.870247 3.868837 3.215972 1.490062 0.000000 1.746808 3.552869 2.621130 2.627060 4.423817 2.952256 2.858517 3.260327 0.000000 4.509363 1.761823 5.392658 4.999034 2.598944 2.629703 2.814526 2.983529 4.922258 0.000000 3.539847 3.873274 3.224144 4.692743 4.824604 4.587128 2.501192 1.405855 4.386102 3.831642 0.000000 3.412845 3.135729 3.768353 4.667423 4.526577 3.063656 2.525247 1.406364 3.239441 3.195319 2.426045 0.000000 2.669499 4.860662 3.267626 3.032065 5.490013 4.178693 4.203567 4.709465 1.520647 6.360000 5.712177 4.707104 0.000000 5.732795 2.679763 6.759316 5.971261 2.957947 3.304018 4.153997 4.494225 6.043007 1.521128 5.332233 4.579414 7.386117 0.000000 4.709956 4.998585 4.235245 5.974047 6.073873 5.535340 3.788226 2.430582 5.255357 4.654222 1.397197 2.796739 6.552952 6.105989 0.000000 4.615078 4.452080 4.661226 5.953680 5.839363 4.360572 3.802818 2.429239 4.347869 4.146004 2.794486 1.396616 5.701557 5.461391 2.417145 0.000000 5.160563 5.238178 4.864506 6.517405 6.507867 5.447701 4.300860 2.810935 5.245993 4.789361 2.424462 2.425526 6.554917 6.164432 1.398029 1.398205 0.000000 2.348314 2.361247 2.819389 2.769147 2.673515 3.492209 1.127502 2.148040 3.779937 3.176120 2.578417 3.435103 4.970081 4.425821 3.969354 4.569205 4.786665 0.000000 2.408313 3.055658 3.564327 3.000438 3.964345 2.088163 2.973864 3.474918 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AuxInfo=1/0/N:13,14,9,10,17,15,16,11,12,8,7,3,4,5,6,1,2/E:(1,2)(3,4)(6,7)(8,9)(12,13,14,15)(16,17)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.1,13.1,14.1,15.1/rA:33SSO1O1O1O1CC3CCC3C3CCC3C3C3HHHHHHHHHHHHHHHH/rB:;s1;s1;s2;s2;s1s2;s7;s1;s2;s8;s8;s9;s10;s11;s12;s15s16;s7;s9;s9;s10;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.291028 0.000000 1.635004 4.612638 0.000000 1.628101 3.638912 2.825267 0.000000 3.834201 1.628433 5.248517 3.456060 0.000000 3.578070 1.648931 4.970245 4.109043 2.841000 0.000000 2.071759 1.965391 2.897055 3.005880 2.936640 2.914959 0.000000 2.952686 2.915286 3.182337 4.270745 4.218298 3.493461 1.478830 0.000000 1.965120 3.799187 2.934210 2.934661 4.644395 3.154623 3.265490 3.725782 0.000000 4.977807 1.966699 6.005219 5.490576 2.899537 2.908990 3.126410 3.383631 5.477094 0.000000 3.778402 4.125515 3.433396 5.050121 5.222812 4.899476 2.492467 1.423933 4.842173 4.288338 0.000000 3.665221 3.310171 3.988698 5.087756 4.867898 3.247069 2.545180 1.426488 3.676595 3.579167 2.459629 0.000000 2.831914 4.949554 3.664625 3.142382 5.444226 4.259611 4.550563 5.181056 1.523839 6.771152 6.213745 5.197117 0.000000 6.097676 2.820785 7.304734 6.344974 3.199495 3.449445 4.445776 4.867623 6.421970 1.524177 5.811017 4.932146 7.567345 0.000000 4.943483 5.270082 4.382266 6.340684 6.506640 5.827535 3.794012 2.458329 5.707972 5.144570 1.410253 2.833689 7.103391 6.645837 0.000000 4.857882 4.657377 4.829396 6.370197 6.222259 4.529873 3.825289 2.455182 4.764737 4.565412 2.827085 1.408906 6.239341 5.889014 2.449237 0.000000 5.398662 5.489837 5.001318 6.913729 6.934893 5.679231 4.316357 2.838714 5.680004 5.263286 2.447519 2.451677 7.119520 6.680868 1.414057 1.415994 0.000000 2.493662 2.478943 3.112485 2.993172 2.892514 3.775247 1.103013 2.207151 4.096192 3.454012 2.683365 3.496870 5.207800 4.709165 4.088147 4.657082 4.897125 0.000000 2.460779 3.092707 3.719512 3.249809 4.039011 2.138588 3.121582 3.643589 1.104650 4.727522 4.950020 3.424965 2.224305 5.526712 5.837677 4.621191 5.705673 4.047570 0.000000 2.443841 4.346316 2.839407 3.757767 5.418948 3.690021 3.517393 3.533768 1.101011 5.780780 4.515486 3.273990 2.227826 6.861176 5.150723 4.112957 4.984035 4.418488 1.833146 0.000000 5.097004 2.472413 5.942326 5.567068 3.103517 3.765561 3.100148 3.347470 5.948434 1.102297 3.925377 3.892170 7.248873 2.217467 4.829454 4.795260 5.207703 3.103084 5.349971 6.219507 0.000000 5.108090 2.470393 5.993246 5.904631 3.769548 2.931717 3.279883 3.079445 5.365037 1.099968 4.003641 2.893970 6.763520 2.227085 4.616281 3.691415 4.484773 3.843247 4.623410 5.478524 1.820196 0.000000 3.854465 4.419829 3.388542 4.883617 5.213185 5.445143 2.689114 2.183459 5.281903 4.673781 1.095354 3.451579 6.526546 6.152857 2.176636 3.922278 3.440435 2.424895 5.470284 5.088330 4.109372 4.621471 0.000000 3.667089 2.956077 4.348288 4.959950 4.556070 2.403334 2.775023 2.187114 3.228010 3.439554 3.452908 1.097080 4.712070 4.577472 3.930760 2.180628 3.447862 3.843448 2.714265 2.981314 4.035783 2.771929 4.356931 0.000000 3.826038 5.532346 4.632074 4.182836 6.116043 4.543239 5.352693 5.854396 2.145506 7.267957 6.959842 5.622267 1.106475 7.959794 7.737869 6.568359 7.569736 6.114728 2.559034 2.625429 7.868552 7.170389 7.388195 4.994370 0.000000 3.063880 5.729936 3.420845 3.396158 6.194521 5.207692 5.003034 5.549164 2.194137 7.537678 6.386034 5.674578 1.103040 8.444638 7.220113 6.604691 7.322802 5.554837 3.142303 2.548925 7.907885 7.514977 6.614588 5.362011 1.790904 0.000000 2.971933 4.813067 4.068502 2.690947 4.980777 4.265224 4.657889 5.559613 2.177862 6.736570 6.623080 5.737314 1.103130 7.391320 7.659503 6.912386 7.791099 5.168477 2.569020 3.126952 7.196130 6.899938 6.816637 5.216401 1.788708 1.793571 0.000000 7.045721 3.823314 8.147937 7.361892 4.213998 4.444140 5.260207 5.485508 7.400726 2.154307 6.268409 5.499492 8.603495 1.105996 6.952499 6.263323 6.950171 5.468029 6.517197 7.755432 2.568679 2.615265 6.618679 5.249443 8.982357 9.464872 8.469876 0.000000 6.244232 3.025114 7.548927 6.512698 3.531291 3.095485 4.814918 5.215567 6.232417 2.183707 6.323084 5.028463 7.308557 1.103244 7.109472 5.985798 6.963131 5.266582 5.233890 6.690338 3.128973 2.549706 6.783641 4.451782 7.557047 8.264956 7.149317 1.790055 0.000000 6.169808 2.964134 7.453509 6.135578 2.737383 3.822816 4.648300 5.347477 6.666881 2.179791 6.257286 5.630173 7.677800 1.103501 7.241720 6.703026 7.439588 4.715421 5.809612 7.242744 2.561326 3.129334 6.431086 5.288338 8.138763 8.544158 7.349396 1.790807 1.793767 0.000000 5.738726 6.212940 4.969669 7.069532 7.339812 6.879085 4.663738 3.448542 6.646520 6.010056 2.172478 3.928637 7.982200 7.499239 1.095011 3.442863 2.180211 4.769511 6.853367 6.071390 5.555602 5.539033 2.502611 5.025695 8.659477 8.000169 8.533617 7.730526 8.043804 8.053773 0.000000 5.613290 5.274633 5.663840 7.122081 6.890248 4.846472 4.711951 3.446718 5.168297 5.110903 3.922472 2.170699 6.583829 6.274801 3.441487 1.095392 2.179970 5.622298 4.943732 4.456636 5.500946 4.125441 5.017638 2.506779 6.736857 7.000626 7.321059 6.599085 6.209751 7.177143 4.347937 0.000000 6.429261 6.541946 5.921619 7.969580 8.005870 6.655519 5.411639 3.934117 6.607518 6.187422 3.439602 3.442735 8.011930 7.551445 2.179560 2.181792 1.095403 5.972215 6.655673 5.823334 6.129715 5.340836 4.344795 4.351456 8.395658 8.169194 8.746443 7.722970 7.810627 8.365473 2.512232 2.511555 0.000000 0.3873004 0.3675038 0.2389240 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= 212 212 212 213 213 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 10153 NPrTT= 49858 LenC2= 9141 LenP2D= 28190. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 1.03D-03 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 211 211 211 212 212 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1523.34748890617 -1523.04808735241 0.299401553752 -1523.90426160546 -0.856174253051 -1523.99323754358 -0.088975938114 -1524.21561869002 -0.222381146443 -1524.23533777564 -0.019719085622 -1524.23869789834 -0.003360122695 -1524.23952973911 -0.000831840766 -1524.23954473164 -0.000014992534 -1524.23954893073 -0.000004199093 -1524.23950079632 0.000048134410 -1524.23950095349 -0.000000157171 -1524.23950104282 -0.000000089325 -1524.23950128543 -0.000000242608 -1524.23950131022 -0.000000024793 -1524.23950131147 -0.000000001253 -1524.23950131168 -0.000000000212 -1524.23950131170 -0.000000000018 -1524.23950131168 0.000000000020 -1524.23950131 19 1.521853196037e+03 -6.973908616271e+03 2.236224752444e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339680. IVT= 163804 IEndB= 163804 NGot= 939524096 MDV= 654436037 LenX= 654436037 LenY= 654388072 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.62610584e+00 -2.47591740e+00 -7.30680568e-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 16 16 8 8 8 8 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 0.072700286 -0.036445459 -0.098769802 0.020407905 -0.099953296 0.054922086 -0.072874823 -0.122803156 0.124778584 -0.031648941 0.194530994 0.024220196 0.028436645 0.182533470 0.071569850 -0.068725285 -0.017573487 -0.165899158 0.022805766 -0.042730318 0.055448611 0.005947103 -0.002219619 0.002770207 -0.013208042 -0.022036125 -0.083885683 0.066420088 -0.044533815 0.000835726 -0.001444946 0.003536280 0.006026685 -0.003177884 0.000782481 -0.011624909 -0.014858762 0.006412523 0.001093210 0.007710782 0.012948800 -0.004898042 0.001638915 -0.005275993 0.010352465 -0.000004567 -0.004605606 -0.009272720 0.001721117 -0.010170348 -0.000452459 -0.005456942 -0.001149139 -0.012580028 -0.002762815 0.000899914 0.018407386 0.000391935 0.004028287 0.011588743 -0.008184672 0.006051687 0.000808473 -0.008516671 0.008002989 0.001066270 0.000031754 0.002675041 0.002674836 0.001191873 0.001098901 0.000778476 0.002284961 -0.002426234 -0.003344662 -0.001875368 -0.001372730 0.002854202 0.001445243 0.001155489 0.001236057 0.001668792 -0.004511661 0.001654284 -0.002185027 0.000239069 -0.002766872 -0.001351687 0.000550788 0.001013158 0.000441930 -0.001692541 0.002816680 0.000155500 -0.001488707 -0.003298605 0.000875837 -0.004458478 -0.000123245 0.194530994 0.044798709 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1524.40461064826 -1524.40462625559 -0.000015607336 -1524.40462480925 0.000001446340 -1524.40462637792 -0.000001568661 -1524.40462642129 -0.000000043376 -1524.40462643928 -0.000000017986 -1524.40462644379 -0.000000004512 -1524.40462644397 -0.000000000184 -1524.40462644403 -0.000000000061 -1524.40462644407 -0.000000000041 -1524.40462644401 0.000000000067 -1524.40462644 11 1.518755116287e+03 -6.754011753600e+03 2.129289261506e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339680. IVT= 163804 IEndB= 163804 NGot= 939524096 MDV= 654436037 LenX= 654436037 LenY= 654388072 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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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 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 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 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 0.74108 1.22730 0.97842 1.00534 1.14609 0.59127 1.79684 1.79568 1.79780 0.21074 0.20822 0.20947 0.68014 0.69406 0.70513 0.54481 0.25775 0.46867 0.74106 1.22734 0.97806 1.00568 1.13585 0.60624 1.79789 1.79659 1.79622 0.21006 0.20887 0.20914 0.70062 0.69686 0.69018 0.52651 0.36759 0.37038 1.13288 0.85891 0.97875 1.01984 1.13237 1.01624 1.10567 0.46601 0.39679 0.43721 1.13289 0.85888 0.98126 1.02542 1.19612 0.82823 1.22706 0.48739 0.28662 0.49887 1.13289 0.85888 0.98098 1.02658 1.23603 0.85800 1.15820 0.50439 0.29936 0.46794 1.13283 0.85899 0.97097 1.02542 1.18193 1.20435 0.88210 0.49086 0.50709 0.33001 1.17461 0.81366 0.70443 1.00911 0.75648 0.88183 0.87387 0.19364 0.08478 0.29962 1.17435 0.81405 0.75118 0.36831 0.80347 0.87303 0.92937 0.20800 -0.23261 -0.25284 1.17444 0.81403 0.73507 0.76318 0.93499 0.94553 0.72376 0.13381 0.17177 0.12067 1.17445 0.81407 0.73601 0.73052 0.72852 0.92008 0.95310 0.09861 0.14793 0.18730 1.17443 0.81401 0.75869 0.56066 0.74513 0.92102 0.93104 0.21539 0.08999 0.16533 1.17438 0.81401 0.75275 0.55955 0.75308 0.92556 0.93391 0.23393 0.05554 0.16124 1.17420 0.81440 0.72413 0.69495 0.86821 0.92882 0.92692 0.12131 0.18565 0.20168 1.17420 0.81440 0.72360 0.69662 0.89362 0.90783 0.92383 0.16264 0.16207 0.18072 1.17442 0.81414 0.75750 0.52610 0.75266 0.91558 0.93644 0.23274 0.02618 0.07546 1.17441 0.81412 0.75589 0.53429 0.75144 0.91625 0.93765 0.23349 0.02131 0.09935 1.17444 0.81415 0.75869 0.54192 0.74165 0.94102 0.91179 0.23208 0.14352 -0.03384 0.49926 0.15333 0.49450 0.18446 0.50617 0.22589 0.50650 0.23417 0.50632 0.21282 0.51386 0.23861 0.50832 0.19711 0.50342 0.26458 0.50708 0.25071 0.50283 0.22841 0.50388 0.26254 0.50536 0.24221 0.50317 0.23279 0.51441 0.24576 0.51484 0.24627 0.51465 0.24616 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 S S O O O O 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 0.941185 0.934866 -0.544673 -0.522725 -0.523271 -0.584554 -0.792038 0.563683 -0.517249 -0.490601 -0.375677 -0.363963 -0.640266 -0.639520 -0.211215 -0.238204 -0.225414 0.347412 0.321043 0.267938 0.259330 0.280859 0.247536 0.294569 0.231997 0.242210 0.268763 0.233587 0.252427 0.264043 0.239837 0.238895 0.239190 0.00000 1.89400238e+00 -2.45541682e+00 -7.66790365e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.8141 -6.2410 -1.9490 8.1194 -108.9590 -125.9629 -119.1887 0.9615 15.4198 -5.0639 9.0778 -7.9260 -1.1518 0.9615 15.4198 -5.0639 91.3930 -134.9807 -143.4074 43.5218 18.7421 -106.9732 47.8071 -29.3071 -62.0413 1.9955 -2658.5390 -2607.9965 -1135.7266 144.5459 231.2988 50.2699 141.3433 210.9305 217.4670 -970.6804 -736.3660 -615.5118 62.2025 81.9095 23.0859 0 -1524.4046264 3.633E-9 2.259E-5 6.7491479,-5.8927848,-0.8563631,0.7148371,11.4642568,-3.7649002 C01 [X(C11H16O4S2)] 1.8940024 -2.4554168 -0.7667904 @ 0.000081237 -0.000095891 0.000034836 -0.000066015 -0.000038569 0.000027636 -0.000003248 -0.000000337 0.000000204 -0.000012059 0.000080506 0.000017102 -0.000003001 0.000012445 0.000006542 0.000006398 0.000010820 0.000014875 -0.000038682 0.000055612 -0.000064491 0.000011053 -0.000001225 0.000023209 -0.000014244 -0.000012939 -0.000069003 0.000044646 -0.000024596 0.000004903 0.000004856 -0.000004500 -0.000013051 -0.000015093 -0.000009557 -0.000007150 0.000005403 -0.000011652 0.000006166 -0.000012811 -0.000006530 0.000001169 -0.000002360 -0.000002044 -0.000002065 0.000006563 0.000009494 -0.000003654 0.000004349 0.000000857 0.000000517 -0.000005491 -0.000006094 0.000005646 0.000000162 0.000005052 0.000005891 -0.000000609 -0.000001760 0.000003103 -0.000004906 0.000013229 0.000004765 -0.000003405 0.000004168 0.000004153 -0.000003188 -0.000000596 0.000000007 0.000009834 0.000003218 0.000001179 -0.000000541 0.000002268 -0.000005764 0.000001947 -0.000002964 -0.000006493 -0.000004063 0.000000675 -0.000003950 0.000001368 0.000009179 0.000007458 0.000001929 0.000004867 0.000005933 0.000000830 0.000007453 0.000007996 0.000002562 -0.000001625 -0.000002982 0.000004409 0.000000514 -0.000001302 0.000002172 0.000000522 -0.000003386 260.2452999999998 AuxInfo=1/0/N:13,14,9,10,17,15,16,11,12,8,7,3,4,5,6,1,2/E:(1,2)(3,4)(6,7)(8,9)(12,13,14,15)(16,17)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.1,13.1,14.1,15.1/rA:33SSO1O1O1O1CC3CCC3C3CCC3C3C3HHHHHHHHHHHHHHHH/rB:;s1;s1;s2;s2;s1s2;s7;s1;s2;s8;s8;s9;s10;s11;s12;s15s16;s7;s9;s9;s10;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000270320 EM64L-G09RevD.01 17-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C11H16O4S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 260.2452999999998 0 1 AuxInfo=1/0/N:13,14,9,10,17,15,16,11,12,8,7,3,4,5,6,1,2/E:(1,2)(3,4)(6,7)(8,9)(12,13,14,15)(16,17)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.1,13.1,14.1,15.1/rA:33SSO1O1O1O1CC3CCC3C3CCC3C3C3HHHHHHHHHHHHHHHH/rB:;s1;s1;s2;s2;s1s2;s7;s1;s2;s8;s8;s9;s10;s11;s12;s15s16;s7;s9;s9;s10;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22937.inp" -scrdir="/scratch/" chk=000270320-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 000270320 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 32 32 16 16 16 16 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 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000201 0.000056 0.080570 0.026021 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.718702e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1581.5627188578 218 496 218 73 73 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 33 33 33 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 0 260.2452999999998 AuxInfo=1/0/N:13,14,9,10,17,15,16,11,12,8,7,3,4,5,6,1,2/E:(1,2)(3,4)(6,7)(8,9)(12,13,14,15)(16,17)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.1,13.1,14.1,15.1/rA:33SSO1O1O1O1CC3CCC3C3CCC3C3C3HHHHHHHHHHHHHHHH/rB:;s1;s1;s2;s2;s1s2;s7;s1;s2;s8;s8;s9;s10;s11;s12;s15s16;s7;s9;s9;s10;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.291028 0.000000 1.635004 4.612638 0.000000 1.628102 3.638913 2.825267 0.000000 3.834201 1.628433 5.248516 3.456060 0.000000 3.578070 1.648931 4.970246 4.109044 2.841000 0.000000 2.071760 1.965391 2.897055 3.005881 2.936640 2.914959 0.000000 2.952687 2.915286 3.182338 4.270746 4.218298 3.493461 1.478830 0.000000 1.965120 3.799187 2.934209 2.934661 4.644395 3.154624 3.265490 3.725782 0.000000 4.977808 1.966699 6.005220 5.490577 2.899537 2.908990 3.126411 3.383631 5.477095 0.000000 3.778402 4.125515 3.433396 5.050122 5.222812 4.899476 2.492466 1.423933 4.842173 4.288339 0.000000 3.665222 3.310172 3.988699 5.087757 4.867898 3.247069 2.545181 1.426489 3.676596 3.579167 2.459630 0.000000 2.831913 4.949553 3.664624 3.142382 5.444225 4.259611 4.550563 5.181056 1.523839 6.771152 6.213744 5.197117 0.000000 6.097676 2.820785 7.304734 6.344974 3.199495 3.449444 4.445776 4.867623 6.421970 1.524177 5.811017 4.932146 7.567344 0.000000 4.943484 5.270082 4.382265 6.340684 6.506640 5.827535 3.794012 2.458329 5.707972 5.144571 1.410254 2.833689 7.103390 6.645838 0.000000 4.857882 4.657377 4.829397 6.370198 6.222258 4.529873 3.825288 2.455182 4.764737 4.565412 2.827086 1.408905 6.239340 5.889014 2.449237 0.000000 5.398662 5.489837 5.001318 6.913729 6.934892 5.679230 4.316356 2.838713 5.680004 5.263286 2.447519 2.451677 7.119520 6.680868 1.414056 1.415995 0.000000 2.493663 2.478942 3.112485 2.993173 2.892513 3.775247 1.103013 2.207151 4.096192 3.454012 2.683365 3.496871 5.207800 4.709165 4.088147 4.657083 4.897125 0.000000 2.460779 3.092708 3.719513 3.249809 4.039010 2.138589 3.121582 3.643590 1.104650 4.727522 4.950020 3.424966 2.224304 5.526712 5.837678 4.621191 5.705673 4.047570 0.000000 2.443841 4.346316 2.839407 3.757768 5.418948 3.690022 3.517393 3.533768 1.101010 5.780780 4.515486 3.273990 2.227825 6.861176 5.150723 4.112957 4.984035 4.418488 1.833146 0.000000 5.097004 2.472413 5.942326 5.567069 3.103517 3.765561 3.100148 3.347470 5.948434 1.102297 3.925378 3.892170 7.248873 2.217467 4.829455 4.795260 5.207703 3.103083 5.349971 6.219508 0.000000 5.108091 2.470393 5.993246 5.904632 3.769548 2.931717 3.279883 3.079445 5.365037 1.099968 4.003641 2.893970 6.763520 2.227085 4.616281 3.691415 4.484773 3.843247 4.623410 5.478524 1.820196 0.000000 3.854465 4.419829 3.388542 4.883617 5.213184 5.445143 2.689113 2.183459 5.281903 4.673782 1.095354 3.451580 6.526546 6.152858 2.176637 3.922279 3.440435 2.424895 5.470284 5.088330 4.109373 4.621471 0.000000 3.667089 2.956077 4.348288 4.959951 4.556069 2.403333 2.775023 2.187114 3.228010 3.439555 3.452908 1.097081 4.712069 4.577472 3.930761 2.180628 3.447863 3.843448 2.714266 2.981313 4.035783 2.771929 4.356932 0.000000 3.826038 5.532347 4.632074 4.182836 6.116043 4.543239 5.352694 5.854396 2.145506 7.267957 6.959842 5.622267 1.106476 7.959794 7.737869 6.568359 7.569736 6.114728 2.559034 2.625429 7.868552 7.170390 7.388195 4.994370 0.000000 3.063880 5.729936 3.420846 3.396158 6.194521 5.207692 5.003035 5.549165 2.194137 7.537678 6.386034 5.674579 1.103040 8.444639 7.220113 6.604692 7.322802 5.554838 3.142302 2.548925 7.907886 7.514977 6.614589 5.362011 1.790904 0.000000 2.971933 4.813067 4.068502 2.690947 4.980777 4.265225 4.657890 5.559613 2.177863 6.736570 6.623080 5.737315 1.103130 7.391321 7.659503 6.912386 7.791099 5.168477 2.569020 3.126952 7.196130 6.899938 6.816638 5.216401 1.788708 1.793571 0.000000 7.045721 3.823314 8.147937 7.361892 4.213998 4.444139 5.260207 5.485508 7.400726 2.154306 6.268409 5.499491 8.603494 1.105996 6.952499 6.263322 6.950171 5.468029 6.517197 7.755432 2.568678 2.615265 6.618679 5.249443 8.982357 9.464872 8.469876 0.000000 6.244233 3.025114 7.548927 6.512698 3.531290 3.095485 4.814918 5.215567 6.232417 2.183706 6.323085 5.028462 7.308556 1.103243 7.109472 5.985798 6.963131 5.266581 5.233890 6.690338 3.128972 2.549706 6.783641 4.451782 7.557047 8.264956 7.149317 1.790054 0.000000 6.169809 2.964134 7.453509 6.135579 2.737384 3.822816 4.648301 5.347477 6.666882 2.179791 6.257286 5.630174 7.677800 1.103500 7.241720 6.703025 7.439588 4.715421 5.809613 7.242744 2.561326 3.129334 6.431087 5.288338 8.138764 8.544159 7.349397 1.790807 1.793767 0.000000 5.738727 6.212941 4.969669 7.069533 7.339811 6.879085 4.663738 3.448542 6.646520 6.010056 2.172479 3.928638 7.982200 7.499239 1.095011 3.442864 2.180211 4.769512 6.853368 6.071391 5.555603 5.539033 2.502611 5.025696 8.659478 8.000170 8.533618 7.730526 8.043804 8.053773 0.000000 5.613291 5.274633 5.663840 7.122082 6.890248 4.846473 4.711951 3.446718 5.168297 5.110904 3.922473 2.170698 6.583828 6.274801 3.441487 1.095391 2.179970 5.622298 4.943733 4.456636 5.500947 4.125441 5.017639 2.506780 6.736857 7.000627 7.321060 6.599085 6.209751 7.177143 4.347937 0.000000 6.429261 6.541945 5.921619 7.969581 8.005870 6.655519 5.411638 3.934116 6.607518 6.187422 3.439603 3.442735 8.011929 7.551445 2.179560 2.181792 1.095404 5.972215 6.655673 5.823334 6.129715 5.340836 4.344795 4.351457 8.395658 8.169194 8.746443 7.722969 7.810626 8.365472 2.512232 2.511554 0.000000 C11H16O4S2 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 0 260.2452999999998 AuxInfo=1/0/N:13,14,9,10,17,15,16,11,12,8,7,3,4,5,6,1,2/E:(1,2)(3,4)(6,7)(8,9)(12,13,14,15)(16,17)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.1,13.1,14.1,15.1/rA:33SSO1O1O1O1CC3CCC3C3CCC3C3C3HHHHHHHHHHHHHHHH/rB:;s1;s1;s2;s2;s1s2;s7;s1;s2;s8;s8;s9;s10;s11;s12;s15s16;s7;s9;s9;s10;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3873004 0.3675038 0.2389240 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= 10153 NPrTT= 49858 LenC2= 9141 LenP2D= 28190. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 1.03D-03 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 211 211 211 211 211 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1523.39613204884 -1521.69280362775 1.703328421093 -1522.73297975033 -1.040176122575 -1517.10446498952 5.628514760811 -1524.08676726606 -6.982302276543 -1524.05233108458 0.034436181482 -1524.08691593521 -0.034584850638 -1524.40038892238 -0.313472987162 -1524.38914076092 0.011248161458 -1524.40092979776 -0.011789036840 -1524.40464553063 -0.003715732876 -1524.40470387324 -0.000058342609 -1524.40472050892 -0.000016635673 -1524.40469324637 0.000027262544 -1524.40469064115 0.000002605223 -1524.40469366934 -0.000003028193 -1524.40469368398 -0.000000014642 -1524.40469383225 -0.000000148268 -1524.40469386357 -0.000000031322 -1524.40469386795 -0.000000004373 -1524.40469386815 -0.000000000208 -1524.40469386821 -0.000000000053 -1524.40469386825 -0.000000000041 -1524.40469386827 -0.000000000021 -1524.40469387 24 1.518754901815e+03 -6.754011627276e+03 2.129289312736e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=290340040. IVT= 164164 IEndB= 164164 NGot= 939524096 MDV= 654435677 LenX= 654435677 LenY= 654387712 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= 23871 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 939523544 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=290185686. 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.06D-14 1.00D-09 XBig12= 6.40D+02 1.74D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.06D-14 1.00D-09 XBig12= 3.44D+02 3.99D+00. 99 vectors produced by pass 2 Test12= 1.06D-14 1.00D-09 XBig12= 1.04D+00 2.03D-01. 99 vectors produced by pass 3 Test12= 1.06D-14 1.00D-09 XBig12= 4.13D-04 2.05D-03. 72 vectors produced by pass 4 Test12= 1.06D-14 1.00D-09 XBig12= 4.79D-08 2.00D-05. 9 vectors produced by pass 5 Test12= 1.06D-14 1.00D-09 XBig12= 7.05D-12 2.82D-07. 3 vectors produced by pass 6 Test12= 1.06D-14 1.00D-09 XBig12= 1.53D-15 2.92D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 480 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 196.33 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 224.612 17.840 202.421 -2.016 -1.919 161.971 462.997 90.190 430.781 -37.119 -10.373 407.706 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2403.500S 2018-03-17T05:49:21.000+01:00 -88.29359 -88.27759 -18.76918 -18.76832 -18.76247 -18.76145 -9.99182 -9.96942 -9.95736 -9.95198 -9.93947 -9.93712 -9.93596 -9.93554 -9.93496 -9.91986 -9.90786 -7.88595 -7.87018 -5.90588 -5.90400 -5.90285 -5.89033 -5.88799 -5.88702 -0.97094 -0.95987 -0.88011 -0.87217 -0.81421 -0.75727 -0.74152 -0.73043 -0.70550 -0.68107 -0.64342 -0.61695 -0.57975 -0.57624 -0.56184 -0.54290 -0.49476 -0.47077 -0.45543 -0.45320 -0.44754 -0.43656 -0.43467 -0.41878 -0.41093 -0.40549 -0.39958 -0.39397 -0.38451 -0.38032 -0.36780 -0.36459 -0.35352 -0.35099 -0.34463 -0.34088 -0.33239 -0.32939 -0.27334 -0.25837 -0.25489 -0.24953 -0.24604 -0.24185 -0.23810 -0.23658 -0.23183 -0.22165 -0.11585 -0.09994 -0.06905 -0.05749 -0.04955 -0.03482 -0.02526 -0.00431 0.00512 0.02104 0.06292 0.07301 0.08232 0.08811 0.09448 0.10314 0.10488 0.11126 0.11984 0.12622 0.13592 0.14100 0.14451 0.15667 0.16131 0.16306 0.16904 0.17925 0.18611 0.19040 0.19781 0.20930 0.22270 0.23987 0.24399 0.25000 0.25393 0.25961 0.26427 0.26861 0.27462 0.27816 0.28142 0.28353 0.29830 0.31294 0.32039 0.33163 0.33659 0.34369 0.35651 0.36406 0.37839 0.38294 0.39246 0.40010 0.40490 0.41741 0.43025 0.44491 0.46740 0.48448 0.50448 0.51990 0.52796 0.56301 0.57214 0.57522 0.58922 0.60019 0.60417 0.63221 0.63569 0.64395 0.65996 0.68839 0.69053 0.70700 0.71482 0.72469 0.74859 0.77620 0.78078 0.79342 0.80084 0.82577 0.82802 0.84692 0.84920 0.87016 0.88556 0.90656 0.93084 0.93170 0.95283 0.96638 0.96848 0.98035 0.99638 1.01657 1.04061 1.05865 1.07421 1.08329 1.08688 1.10214 1.11841 1.13180 1.16094 1.17565 1.20406 1.24395 1.25847 1.28016 1.33939 1.35728 1.43612 1.48455 1.49847 1.57008 5.07059 5.10350 5.11300 5.13710 5.18910 5.22680 7.28695 7.35830 22.27928 22.48004 22.49472 22.50690 22.52607 22.57880 22.60337 22.62233 22.63353 22.66069 22.74632 41.39850 41.41731 41.43341 41.44906 191.51482 191.58617 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 S S O O O O 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 0.941250 0.934781 -0.544655 -0.522777 -0.523244 -0.584518 -0.792277 0.563916 -0.517393 -0.490626 -0.375660 -0.363959 -0.640199 -0.639471 -0.211257 -0.238244 -0.225436 0.347448 0.321106 0.267979 0.259338 0.280873 0.247514 0.294588 0.231981 0.242189 0.268758 0.233573 0.252421 0.264038 0.239859 0.238907 0.239199 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 S S O O O O C C C C C C C C C C C 0.941250 0.934781 -0.544655 -0.522777 -0.523244 -0.584518 -0.444828 0.563916 0.071691 0.049584 -0.128146 -0.069371 0.102729 0.110560 0.028602 0.000662 0.013763 0.00000 -2.93244257e+00 -4.82367594e-01 1.17135114e+00 2.24611816e+02 1.78398744e+01 2.02420657e+02 -2.01619665e+00 -1.91900280e+00 1.61970532e+02 0.0017 0.0022 0.0026 3.0148 10.2201 14.1211 22.1785 38.3608 40.3187 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.9426 38.3335 40.2910 59.1105 61.3881 66.3062 78.9964 121.5360 133.0116 144.3035 173.5575 185.9544 191.9670 196.1102 203.7875 217.0172 228.4140 240.9773 268.8060 278.3293 330.6768 335.6788 368.5863 402.2561 454.5220 460.9183 482.0563 509.4964 570.4864 592.0489 606.1314 648.4490 701.2225 775.6686 780.5235 790.0560 798.6902 808.5987 826.6499 861.5591 904.8885 924.5858 944.0597 968.5114 971.2163 985.3762 992.2557 1010.1568 1027.5875 1030.7281 1057.7616 1062.0383 1065.9298 1082.7401 1089.9192 1162.8274 1178.6265 1198.2719 1231.4426 1234.9543 1237.9028 1251.8872 1278.9756 1332.6425 1381.6249 1395.0756 1396.0353 1414.9483 1438.2714 1439.0684 1456.9293 1459.4866 1478.6960 1479.4293 1482.2739 1579.6065 1604.1202 2991.7705 2992.5636 3008.8995 3049.3670 3085.1141 3086.8458 3087.6803 3104.8839 3105.4501 3121.8749 3130.4741 3135.7088 3144.8770 3147.4190 3156.0910 3171.1902 4.4601 4.6004 3.0674 3.2164 3.6769 4.1981 4.9241 4.6511 5.1390 7.2402 6.2910 1.4530 1.5933 5.2022 3.4700 4.8478 3.8187 4.7796 2.5694 2.7875 7.6584 8.1450 4.7547 2.8922 5.4781 5.3227 6.1359 7.2058 6.5833 4.8089 6.3949 6.2830 1.8087 2.0327 1.7732 2.5410 1.5574 3.3730 4.9040 1.2460 5.2063 4.4821 1.4154 1.6021 1.5773 4.3827 1.5076 1.3133 1.8234 1.4849 2.1062 2.4333 1.4420 1.6561 1.3309 1.2342 1.0607 1.1251 1.2706 1.2605 1.3247 2.9066 1.1793 1.2862 7.1664 1.1777 1.1716 1.1195 1.2916 1.7320 1.0380 1.0345 1.9948 1.1020 1.0523 5.6941 5.7693 1.0367 1.0364 1.0620 1.0580 1.0968 1.0968 1.0880 1.1023 1.1016 1.0896 1.1065 1.0867 1.0915 1.1093 1.0962 1.1015 0.0013 0.0040 0.0029 0.0066 0.0082 0.0109 0.0181 0.0405 0.0536 0.0888 0.1117 0.0296 0.0346 0.1179 0.0849 0.1345 0.1174 0.1635 0.1094 0.1272 0.4934 0.5407 0.3806 0.2757 0.6668 0.6662 0.8401 1.1021 1.2624 0.9931 1.3843 1.5566 0.5240 0.7206 0.6365 0.9345 0.5854 1.2994 1.9745 0.5449 2.5117 2.2575 0.7432 0.8854 0.8766 2.5073 0.8745 0.7896 1.1344 0.9295 1.3885 1.6171 0.9653 1.1439 0.9315 0.9832 0.8682 0.9518 1.1352 1.1327 1.1960 2.6839 1.1365 1.3458 8.0599 1.3505 1.3453 1.3206 1.5742 2.1133 1.2981 1.2983 2.5698 1.4210 1.3622 8.3710 8.7467 5.4673 5.4684 5.6646 5.7965 6.1507 6.1577 6.1114 6.2610 6.2592 6.2568 6.3887 6.2955 6.3602 6.4745 6.4333 6.5264 3.9896 1.6580 0.6083 1.8542 1.1680 0.3100 0.1956 2.2171 1.9402 1.8102 2.3257 0.9746 1.2006 4.6951 4.1265 23.2748 6.8013 23.2320 4.5838 4.9288 10.8257 16.5584 4.1203 1.0979 22.5652 69.7846 17.1708 45.1105 2.7898 12.6873 0.8206 1.7073 42.2620 10.9905 57.2129 39.0355 9.8431 59.7275 2.6582 0.7999 66.2162 70.5747 3.3527 55.0563 21.6096 0.6570 0.2308 0.1912 7.9722 1.6904 3.3211 5.2571 14.6504 7.3287 5.9537 4.3692 0.1889 2.5590 2.0878 8.3694 9.2836 14.6285 4.8231 1.9367 0.3041 26.0576 32.1718 1.4544 10.8723 12.0121 18.8521 20.5459 7.2716 13.8726 12.6784 2.3693 1.1662 13.5193 13.3836 20.5004 5.8187 6.3366 6.1341 3.0617 11.1718 4.2140 1.1933 5.5674 0.4908 3.7270 3.9984 19.0687 24.0272 16 16 8 8 8 8 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 0.00 -0.05 0.01 0.01 -0.02 0.05 -0.06 -0.08 0.14 -0.03 -0.12 -0.13 0.07 -0.02 0.10 -0.06 -0.05 0.06 0.00 -0.01 0.02 -0.02 0.00 -0.01 0.10 0.09 0.00 0.02 0.00 -0.02 -0.03 0.04 -0.04 -0.02 -0.04 -0.01 0.13 0.33 -0.07 0.03 0.00 0.00 -0.05 0.05 -0.07 -0.04 -0.03 -0.05 -0.06 0.01 -0.07 0.02 0.01 0.02 -0.01 0.03 -0.01 0.25 0.01 0.05 0.05 0.02 -0.03 -0.02 0.00 -0.04 -0.03 0.06 -0.04 -0.01 -0.07 0.01 0.17 0.44 -0.09 0.25 0.36 -0.03 -0.03 0.37 -0.16 0.04 0.02 -0.04 -0.01 -0.01 0.01 0.06 0.00 0.03 -0.07 0.08 -0.09 -0.05 -0.06 -0.05 -0.08 0.02 -0.10 -0.05 0.00 -0.04 0.00 0.02 0.04 -0.10 0.02 -0.07 -0.03 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