Gaussian 09 GINC-KIMIK2028 CBGUSER 000228322 EM64L-G09RevD.01 6-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 136.1064 0 1 AuxInfo=1/0/N:11,10,8,4,5,6,7,3,2,9,1/E:(4,5)(6,7)/CRV:10.3,11.1/rA:29O1CCCCCCCC3CCHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s4;s5;s3;s1s6s7;s3;s8;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24253.inp" -scrdir="/scratch/" chk=000228322.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 000228322 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 16 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 15.9949146 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 10 10 10 11 11 11 9 3 4 5 12 8 10 13 6 14 15 7 16 17 9 18 19 9 20 21 11 22 23 24 25 26 27 28 29 1.2109 1.5541 1.5438 1.5425 1.116 1.5464 1.5343 1.1174 1.5293 1.1078 1.1101 1.5309 1.1074 1.1076 1.5144 1.1098 1.1089 1.514 1.1092 1.1098 1.5263 1.1069 1.1106 1.0952 1.0968 1.0951 1.0959 1.096 1.0965 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 5 2 2 2 8 8 10 2 2 2 6 6 14 2 2 2 7 7 16 4 4 4 9 9 18 5 5 5 9 9 20 3 3 3 11 11 22 1 1 6 3 3 3 24 24 25 8 8 8 27 27 28 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 4 5 12 5 12 12 8 10 13 10 13 13 6 14 15 14 15 15 7 16 17 16 17 17 9 18 19 18 19 19 9 20 21 20 21 21 11 22 23 22 23 23 6 7 7 24 25 26 25 26 26 27 28 29 28 29 29 110.7744 111.5975 108.3721 108.6246 108.8245 108.5851 110.5514 111.2498 108.2613 109.7976 108.5505 108.3498 111.7037 109.9548 110.0104 109.7429 109.5873 105.6638 111.6848 110.3648 109.941 109.0609 109.7719 105.8469 111.8055 110.3672 110.6574 109.6394 108.7275 105.4348 112.2751 110.5027 110.2429 108.5957 109.5784 105.4041 112.4309 109.7834 109.8963 109.8855 109.0903 105.5204 121.7513 121.7557 116.4597 111.8284 110.9105 111.8543 107.206 107.7203 107.0711 111.1308 111.6899 111.6673 107.4442 107.351 107.3226 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 5 5 5 12 12 12 3 3 3 5 5 5 12 12 12 3 3 3 4 4 4 12 12 12 2 2 2 10 10 10 13 13 13 2 2 2 8 8 8 13 13 13 2 2 2 14 14 14 15 15 15 2 2 2 16 16 16 17 17 17 4 4 18 18 19 19 5 5 20 20 21 21 3 3 3 22 22 22 23 23 23 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 8 10 13 8 10 13 8 10 13 6 14 15 6 14 15 6 14 15 7 16 17 7 16 17 7 16 17 11 22 23 11 22 23 11 22 23 24 25 26 24 25 26 24 25 26 9 18 19 9 18 19 9 18 19 9 20 21 9 20 21 9 20 21 1 7 1 7 1 7 1 6 1 6 1 6 27 28 29 27 28 29 27 28 29 61.33 -176.4007 -57.4528 -177.5023 -55.233 63.7149 -57.9864 64.2829 -176.7691 -177.6007 60.3052 -55.6658 59.4918 -62.6023 -178.5733 -58.5569 179.349 63.3779 178.7981 57.2995 -59.0934 -58.7921 179.7092 63.3163 59.4083 -62.0904 -178.4833 -162.3906 74.9566 -40.6759 74.493 -48.1598 -163.7923 -43.7837 -166.4364 77.931 -55.3963 -175.0107 65.5287 67.308 -52.3064 -171.7671 -174.2913 66.0944 -53.3663 -52.6953 -175.0168 68.6645 69.5205 -52.801 -169.1197 -174.8734 62.8051 -53.5136 51.6537 -69.7513 174.1347 173.9037 52.4987 -63.6153 -70.552 168.0431 51.9291 -136.2235 45.8403 -13.4865 168.5773 101.3076 -76.6286 136.6457 -45.4182 -100.8634 77.0727 13.7894 -168.2745 -179.435 60.5915 -59.5952 -56.8398 -176.8133 63.0 58.3926 -61.5808 178.2325 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 174 174 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 29 29 29 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= 5253 NPrTT= 25936 LenC2= 5018 LenP2D= 17464. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 1.78D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00183 0.00215 0.00267 0.00378 0.00445 0.00532 0.00569 0.01633 0.02131 0.03165 0.03477 0.03581 0.03689 0.04034 0.04306 0.04519 0.04772 0.04856 0.04893 0.05111 0.05267 0.05389 0.05466 0.05553 0.05588 0.05639 0.05861 0.06027 0.07882 0.08341 0.08395 0.08667 0.08979 0.09075 0.09321 0.10061 0.12439 0.12850 0.14117 0.15849 0.15981 0.16000 0.16030 0.16117 0.16276 0.17068 0.17291 0.19887 0.22017 0.22300 0.24210 0.25009 0.27173 0.27907 0.28123 0.28661 0.29538 0.30019 0.30426 0.30611 0.31411 0.31910 0.32243 0.32419 0.32566 0.32589 0.32625 0.32648 0.32709 0.32848 0.32873 0.33062 0.33484 0.33925 0.34077 0.34161 0.34203 0.34403 0.35006 0.38879 0.87636 RFO step: Lambda=-7.20415386D-08. 1 2 3 0.00166613 0.00000169 0.00000000 0.00000118 0.00000016 0.00000016 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 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 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 2.38215 2.95953 2.93810 2.93292 2.10701 2.94499 2.92794 2.10365 2.93516 2.09718 2.08889 2.93658 2.08698 2.09713 2.88576 2.08598 2.09888 2.88533 2.09949 2.08603 2.91986 2.09814 2.09142 2.09341 2.08748 2.08602 2.08937 2.09118 2.08841 1.94459 1.98018 1.87592 1.89394 1.88812 1.87787 1.93684 1.96746 1.87339 1.91751 1.88124 1.88412 1.96791 1.89384 1.93907 1.90370 1.89476 1.86129 1.96208 1.93284 1.90511 1.88789 1.90816 1.86511 1.94750 1.94980 1.89875 1.90196 1.88311 1.88033 1.96045 1.89350 1.94856 1.87750 1.90162 1.87911 1.99590 1.89163 1.91655 1.91241 1.88847 1.85370 2.13775 2.13817 2.00726 1.93372 1.93457 1.95992 1.87824 1.88571 1.86835 1.93685 1.93494 1.95610 1.87980 1.87366 1.87925 1.23309 -2.89080 -0.81840 -2.90646 -0.74717 1.32524 -0.83260 1.32669 -2.88409 -3.09090 1.08153 -0.95933 0.99999 -1.11077 3.13155 -1.03254 3.13989 1.09902 3.12471 1.01064 -1.03807 -0.98716 -3.10122 1.13325 1.05197 -1.06209 -3.11081 -2.85774 1.28664 -0.73127 1.23785 -0.90096 -2.91887 -0.81105 -2.94985 1.31542 -0.95755 -3.04152 1.15285 1.21240 -0.87157 -2.96039 -3.02369 1.17553 -0.91329 -0.93000 -3.06403 1.14560 1.17512 -0.95891 -3.03247 -3.08633 1.06283 -1.01073 0.91613 -1.15699 3.05824 3.05575 0.98263 -1.08533 -1.20254 3.00753 0.93957 -2.29720 0.84079 -0.13591 3.00208 1.90110 -1.24409 2.29974 -0.83825 -1.90095 1.24425 0.13138 -3.00661 3.11649 1.02826 -1.07212 -1.03923 -3.12745 1.05535 0.97471 -1.11352 3.06929 -0.00013 0.00001 -0.00004 -0.00002 -0.00001 -0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00005 -0.00001 0.00001 -0.00005 0.00000 -0.00001 -0.00001 -0.00002 0.00001 -0.00004 -0.00002 -0.00002 -0.00002 -0.00003 -0.00003 0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00002 0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00002 0.00000 0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00001 0.00001 -0.00003 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 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 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 -0.00001 0.00000 0.00001 0.00002 -0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00022 -0.00003 0.00002 0.00000 -0.00001 0.00009 0.00002 0.00002 -0.00002 0.00000 0.00010 -0.00001 -0.00001 0.00003 -0.00002 -0.00002 0.00002 -0.00003 -0.00003 0.00004 -0.00003 -0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00013 -0.00038 0.00003 0.00011 0.00005 0.00007 0.00017 -0.00024 -0.00001 -0.00005 -0.00001 0.00015 0.00010 0.00001 0.00001 -0.00006 -0.00011 0.00005 0.00008 -0.00002 -0.00004 -0.00009 0.00001 0.00005 -0.00011 -0.00013 0.00001 0.00006 0.00004 0.00014 -0.00025 -0.00005 -0.00009 0.00011 0.00011 0.00020 -0.00004 0.00005 0.00002 0.00002 -0.00008 0.00004 0.00013 0.00015 -0.00028 -0.00006 0.00006 0.00009 0.00005 0.00000 -0.00014 -0.00003 -0.00007 0.00014 -0.00003 -0.00004 0.00003 -0.00027 -0.00038 -0.00035 -0.00031 -0.00042 -0.00039 -0.00042 -0.00054 -0.00050 -0.00086 -0.00086 -0.00093 -0.00055 -0.00054 -0.00061 -0.00072 -0.00071 -0.00078 0.00041 0.00048 0.00045 0.00039 0.00046 0.00043 0.00055 0.00061 0.00058 -0.00016 -0.00019 -0.00028 0.00006 0.00003 -0.00006 -0.00008 -0.00011 -0.00020 0.00113 0.00107 0.00115 0.00114 0.00108 0.00116 0.00119 0.00113 0.00120 -0.00015 -0.00006 -0.00016 -0.00011 -0.00002 -0.00012 -0.00015 -0.00006 -0.00016 0.00038 0.00043 0.00028 0.00035 0.00040 0.00025 0.00038 0.00043 0.00027 0.00131 0.00094 0.00111 0.00075 0.00134 0.00097 -0.00139 -0.00103 -0.00153 -0.00117 -0.00119 -0.00082 0.00002 0.00012 0.00004 0.00007 0.00016 0.00009 0.00008 0.00018 0.00010 -0.00012 0.00013 -0.00005 0.00001 -0.00002 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0.00004 0.00001 0.00042 0.00049 0.00032 0.00055 0.00062 0.00045 0.00052 0.00059 0.00042 -0.00044 -0.00040 -0.00043 -0.00031 -0.00027 -0.00030 -0.00034 -0.00030 -0.00033 0.00060 0.00058 0.00051 0.00061 0.00059 0.00052 0.00065 0.00063 0.00056 0.00149 0.00123 0.00129 0.00103 0.00158 0.00132 -0.00153 -0.00127 -0.00168 -0.00142 -0.00127 -0.00101 -0.00002 -0.00003 -0.00002 0.00006 0.00005 0.00006 0.00000 0.00000 0.00001 -0.00011 -0.00009 -0.00007 0.00003 -0.00002 -0.00005 0.00006 0.00000 0.00008 -0.00002 0.00002 0.00013 -0.00002 -0.00002 -0.00006 -0.00003 -0.00003 -0.00009 -0.00005 -0.00004 0.00001 -0.00004 0.00000 -0.00006 -0.00004 0.00000 -0.00002 -0.00004 -0.00004 0.00030 -0.00048 0.00005 0.00009 -0.00007 0.00011 0.00030 -0.00029 -0.00006 -0.00004 -0.00003 0.00013 0.00004 0.00015 -0.00003 -0.00007 -0.00013 0.00003 0.00009 -0.00009 -0.00005 0.00005 -0.00006 0.00006 -0.00042 -0.00023 0.00000 0.00026 0.00021 0.00022 -0.00069 -0.00010 -0.00018 0.00036 0.00034 0.00032 0.00000 0.00010 0.00003 0.00001 -0.00017 0.00004 0.00019 0.00025 -0.00044 -0.00009 0.00010 0.00000 -0.00002 -0.00002 0.00003 -0.00006 -0.00008 0.00013 0.00000 -0.00002 0.00002 -0.00166 -0.00170 -0.00175 -0.00166 -0.00170 -0.00175 -0.00177 -0.00181 -0.00187 -0.00102 -0.00106 -0.00118 -0.00069 -0.00073 -0.00084 -0.00083 -0.00087 -0.00099 0.00026 0.00020 0.00021 0.00039 0.00033 0.00034 0.00042 0.00035 0.00037 -0.00007 -0.00015 -0.00028 0.00012 0.00004 -0.00008 0.00001 -0.00007 -0.00019 0.00154 0.00156 0.00146 0.00169 0.00170 0.00161 0.00171 0.00172 0.00162 -0.00059 -0.00046 -0.00059 -0.00042 -0.00029 -0.00042 -0.00049 -0.00036 -0.00049 0.00099 0.00102 0.00078 0.00096 0.00099 0.00076 0.00103 0.00106 0.00083 0.00279 0.00217 0.00240 0.00178 0.00292 0.00229 -0.00292 -0.00230 -0.00321 -0.00259 -0.00246 -0.00183 0.00000 0.00009 0.00002 0.00012 0.00021 0.00015 0.00009 0.00018 0.00011 2.38204 2.95945 2.93802 2.93296 2.10699 2.94495 2.92799 2.10364 2.93524 2.09716 2.08891 2.93671 2.08696 2.09711 2.88570 2.08595 2.09885 2.88524 2.09944 2.08599 2.91987 2.09810 2.09142 2.09335 2.08745 2.08601 2.08935 2.09114 2.08836 1.94490 1.97970 1.87597 1.89404 1.88805 1.87798 1.93714 1.96716 1.87333 1.91747 1.88121 1.88425 1.96795 1.89399 1.93905 1.90364 1.89464 1.86133 1.96217 1.93275 1.90507 1.88795 1.90810 1.86517 1.94708 1.94957 1.89875 1.90223 1.88332 1.88055 1.95976 1.89340 1.94838 1.87786 1.90195 1.87943 1.99589 1.89173 1.91658 1.91242 1.88830 1.85374 2.13794 2.13842 2.00682 1.93364 1.93466 1.95992 1.87822 1.88569 1.86837 1.93679 1.93486 1.95624 1.87981 1.87364 1.87927 1.23143 -2.89251 -0.82015 -2.90812 -0.74887 1.32348 -0.83437 1.32487 -2.88596 -3.09192 1.08047 -0.96051 0.99930 -1.11150 3.13071 -1.03338 3.13901 1.09803 3.12497 1.01084 -1.03786 -0.98676 -3.10089 1.13359 1.05239 -1.06174 -3.11044 -2.85781 1.28648 -0.73155 1.23797 -0.90092 -2.91895 -0.81104 -2.94993 1.31523 -0.95601 -3.03996 1.15431 1.21409 -0.86987 -2.95878 -3.02198 1.17725 -0.91166 -0.93059 -3.06449 1.14501 1.17470 -0.95920 -3.03289 -3.08682 1.06247 -1.01122 0.91712 -1.15598 3.05902 3.05671 0.98362 -1.08457 -1.20151 3.00859 0.94040 -2.29441 0.84296 -0.13351 3.00386 1.90402 -1.24180 2.29682 -0.84055 -1.90416 1.24166 0.12892 -3.00844 3.11648 1.02835 -1.07209 -1.03910 -3.12724 1.05550 0.97479 -1.11334 3.06940 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000130 0.000015 0.009610 0.001666 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.194884e-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 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 10 10 10 11 11 11 9 3 4 5 12 8 10 13 6 14 15 7 16 17 9 18 19 9 20 21 11 22 23 24 25 26 27 28 29 1.2606 1.5661 1.5548 1.552 1.115 1.5584 1.5494 1.1132 1.5532 1.1098 1.1054 1.554 1.1044 1.1098 1.5271 1.1039 1.1107 1.5269 1.111 1.1039 1.5451 1.1103 1.1067 1.1078 1.1046 1.1039 1.1056 1.1066 1.1051 -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 = -0.0001|-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 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 3 3 3 4 4 5 2 2 2 8 8 10 2 2 2 6 6 14 2 2 2 7 7 16 4 4 4 9 9 18 5 5 5 9 9 20 3 3 3 11 11 22 1 1 6 3 3 3 24 24 25 8 8 8 27 27 28 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 4 5 12 5 12 12 8 10 13 10 13 13 6 14 15 14 15 15 7 16 17 16 17 17 9 18 19 18 19 19 9 20 21 20 21 21 11 22 23 22 23 23 6 7 7 24 25 26 25 26 26 27 28 29 28 29 29 111.417 113.4558 107.4823 108.5149 108.1814 107.5938 110.9727 112.7271 107.3374 109.8652 107.7872 107.9523 112.753 108.5092 111.1008 109.0742 108.5618 106.6443 112.419 110.7437 109.1549 108.1684 109.3297 106.8629 111.5838 111.7151 108.7905 108.9744 107.8942 107.7351 112.3257 108.4895 111.6445 107.5727 108.9545 107.6648 114.3564 108.3827 109.81 109.5733 108.2014 106.209 122.484 122.5083 115.0073 110.7942 110.8425 112.2952 107.6149 108.0432 107.0485 110.9733 110.8636 112.0765 107.7048 107.3529 107.6731 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 4 5 5 5 12 12 12 3 3 3 5 5 5 12 12 12 3 3 3 4 4 4 12 12 12 2 2 2 10 10 10 13 13 13 2 2 2 8 8 8 13 13 13 2 2 2 14 14 14 15 15 15 2 2 2 16 16 16 17 17 17 4 4 18 18 19 19 5 5 20 20 21 21 3 3 3 22 22 22 23 23 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 8 10 13 8 10 13 8 10 13 6 14 15 6 14 15 6 14 15 7 16 17 7 16 17 7 16 17 11 22 23 11 22 23 11 22 23 24 25 26 24 25 26 24 25 26 9 18 19 9 18 19 9 18 19 9 20 21 9 20 21 9 20 21 1 7 1 7 1 7 1 6 1 6 1 6 27 28 29 27 28 29 27 28 70.6508 -165.6309 -46.8908 -166.5279 -42.8096 75.9306 -47.7047 76.0136 -165.2462 -177.0954 61.9672 -54.9657 57.2951 -63.6424 179.4248 -59.1603 179.9023 62.9694 179.0326 57.9056 -59.477 -56.5598 -177.6869 64.9306 60.2735 -60.8536 -178.2361 -163.7364 73.7188 -41.8987 70.9236 -51.6212 -167.2387 -46.4695 -169.0142 75.3682 -54.8636 -174.2663 66.0533 69.4654 -49.9373 -169.6177 -173.2444 67.3528 -52.3276 -53.2851 -175.556 65.6379 67.3296 -54.9413 -173.7475 -176.8336 60.8955 -57.9107 52.4903 -66.2908 175.224 175.0815 56.3004 -62.1849 -68.9003 172.3186 53.8334 -131.6199 48.1737 -7.787 172.0066 108.9252 -71.2811 131.7653 -48.0282 -108.9162 71.2902 7.5273 -172.2662 178.5616 58.9152 -61.4277 -59.5434 -179.1897 60.4673 55.8466 -63.7998 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 136.1064 AuxInfo=1/0/N:11,10,8,4,5,6,7,3,2,9,1/E:(4,5)(6,7)/CRV:10.3,11.1/rA:29O1CCCCCCCC3CCHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s4;s5;s3;s1s6s7;s3;s8;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.128735 0.000000 5.548085 1.554139 0.000000 3.547387 1.543754 2.549603 0.000000 3.556654 1.542453 2.561103 2.506645 0.000000 2.385275 2.543230 3.915932 1.529289 2.969277 0.000000 2.384985 2.543207 3.924994 2.961955 1.530912 2.574673 0.000000 6.457084 2.548370 1.546431 3.027931 3.924786 4.413063 5.090721 0.000000 1.210858 2.946153 4.412653 2.520458 2.528467 1.514404 1.514026 5.313065 0.000000 6.437276 2.549069 1.534267 3.913008 2.989014 5.091925 4.405532 2.520445 5.301571 0.000000 7.729966 3.895418 2.553882 4.274192 5.099926 5.748390 6.405219 1.526306 6.634032 3.162241 0.000000 4.455311 1.116033 2.180423 2.177281 2.173011 2.768897 2.771542 2.754806 3.248192 2.813088 4.240642 0.000000 5.616253 2.179990 1.117430 2.751888 2.818860 4.189812 4.233044 2.177064 4.601088 2.163815 2.669549 3.095457 0.000000 3.663728 2.185810 2.795128 1.107823 2.765782 2.170388 3.355339 3.414040 2.849510 4.195884 4.363840 3.099556 2.531901 0.000000 4.447779 2.188223 2.759465 1.110094 3.480087 2.170089 3.984917 2.619080 3.474370 4.210449 3.811071 2.536100 3.048499 1.767385 0.000000 4.447979 2.189589 2.791834 3.480786 1.107391 3.983158 2.162706 4.213144 3.472482 2.602611 5.299787 2.526492 3.169671 3.778510 4.342164 0.000000 3.685078 2.184323 2.799632 2.771254 1.107601 3.375550 2.172018 4.241722 2.867881 3.319560 5.185889 3.095942 2.599766 2.568268 3.777865 1.767189 0.000000 2.536359 3.506428 4.724481 2.179816 3.942300 1.109751 3.502952 5.064738 2.157469 6.023633 6.279600 3.805265 4.842486 2.469985 2.532803 5.003349 4.149147 0.000000 2.979170 2.873675 4.270890 2.182889 3.477249 1.108935 2.959567 4.556221 2.145121 5.328438 5.995697 2.647980 4.783763 3.091062 2.477122 4.328112 4.136064 1.765314 0.000000 2.974596 2.880928 4.288036 3.479592 2.182527 2.961393 1.109167 5.306389 2.143258 4.589241 6.717221 2.659110 4.833600 4.126184 4.344007 2.460497 3.089860 3.957245 2.926382 0.000000 2.535516 3.504615 4.734463 3.930598 2.179710 3.502118 1.109821 6.029278 2.156410 5.040660 7.258698 3.808310 4.901097 4.120217 4.999838 2.528598 2.464620 4.286422 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|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 1.13246 0.85921 0.97572 0.83366 1.08230 1.35900 0.96256 0.21343 0.43002 0.32071 1.17434 0.81408 0.72144 0.58035 0.86763 0.85599 0.88960 0.00602 -0.00933 0.10154 1.17434 0.81408 0.72294 0.56978 0.85920 0.85871 0.89224 0.01167 -0.01991 0.11625 1.17427 0.81418 0.72121 0.63640 0.86725 0.89394 0.90632 0.08776 0.14145 0.20762 1.17426 0.81419 0.72056 0.64174 0.85821 0.90484 0.90628 0.05709 0.17780 0.20932 1.17423 0.81414 0.72470 0.64330 0.88597 0.89622 0.91326 0.09236 0.17722 0.21829 1.17423 0.81413 0.72445 0.64452 0.89634 0.88477 0.91392 0.11726 0.15188 0.22109 1.17428 0.81420 0.72325 0.62251 0.87373 0.89529 0.89336 0.07145 0.15682 0.16409 1.17462 0.81386 0.79607 0.32707 0.85389 0.93910 0.67769 0.03903 0.05546 0.13908 1.17421 0.81427 0.72446 0.70288 0.92024 0.88828 0.91582 0.23119 0.16826 0.24270 1.17422 0.81433 0.72604 0.67650 0.88912 0.92324 0.90848 0.16344 0.23373 0.21061 0.51377 0.29464 0.51353 0.29699 0.51339 0.27344 0.51557 0.28082 0.51622 0.26012 0.51372 0.27348 0.50836 0.25105 0.50748 0.26671 0.50738 0.26628 0.50828 0.25132 0.51484 0.28712 0.51714 0.28565 0.51527 0.27038 0.51552 0.26552 0.51742 0.25498 0.51513 0.26442 0.51485 0.26962 0.51595 0.26977 -3.2797 0.4037 1.1011 3.4831 -87.6972 -67.4596 -67.7281 2.3468 3.9574 -0.4253 -13.4022 6.8354 6.5669 2.3468 3.9574 -0.4253 -47.7078 -4.0381 -1.1504 15.6509 8.7394 15.8161 12.8499 -0.6658 -0.5315 -1.0337 -2812.3180 -612.4944 -162.9059 31.9221 48.8002 1.0725 -10.4787 0.1114 -5.5135 -503.8253 -436.7776 -131.4350 -11.6453 -1.8151 -0.5947 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 136.1064 AuxInfo=1/0/N:11,10,8,4,5,6,7,3,2,9,1/E:(4,5)(6,7)/CRV:10.3,11.1/rA:29O1CCCCCCCC3CCHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s4;s5;s3;s1s6s7;s3;s8;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.215371 0.000000 5.635799 1.566117 0.000000 3.600004 1.554773 2.578430 0.000000 3.611386 1.552036 2.607019 2.521642 0.000000 2.447187 2.588007 3.973301 1.553219 2.992211 0.000000 2.447265 2.581330 3.989613 2.977276 1.553972 2.575764 0.000000 6.622800 2.574597 1.558423 3.172031 3.961221 4.549297 5.142863 0.000000 1.260578 3.002673 4.482351 2.547451 2.559049 1.527078 1.526853 5.434836 0.000000 6.489419 2.593897 1.549397 3.951092 2.970910 5.173056 4.451779 2.543684 5.355113 0.000000 7.932855 3.958359 2.608108 4.428314 5.209796 5.902504 6.521876 1.545124 6.798125 3.189688 0.000000 4.571278 1.114980 2.178314 2.177687 2.167517 2.808043 2.799628 2.685460 3.310775 2.947369 4.208398 0.000000 5.677211 2.175086 1.113202 2.683478 2.957888 4.174685 4.354855 2.174356 4.658255 2.168662 2.734867 3.071025 0.000000 3.660191 2.178174 2.817121 1.109778 2.767281 2.184193 3.356740 3.611072 2.847295 4.153438 4.597400 3.089362 2.467570 0.000000 4.488316 2.208316 2.799375 1.105392 3.499370 2.174274 3.994508 2.812972 3.488737 4.305430 3.976835 2.546685 2.928842 1.776583 0.000000 4.494845 2.200605 2.853301 3.495937 1.104383 3.996716 2.169040 4.205795 3.491606 2.616292 5.381440 2.515235 3.371746 3.786289 4.367429 0.000000 3.691581 2.184188 2.842979 2.787539 1.109755 3.396185 2.188158 4.330312 2.878046 3.210961 5.362074 3.087511 2.768303 2.570791 3.799578 1.778276 0.000000 2.567066 3.550783 4.786799 2.213526 3.972629 1.103851 3.503330 5.242393 2.155604 6.094839 6.475838 3.837488 4.815710 2.513652 2.541002 5.022954 4.186053 0.000000 3.075020 2.868664 4.281020 2.181160 3.436249 1.110681 2.900394 4.614323 2.146594 5.408758 6.064494 2.636590 4.721928 3.093176 2.480630 4.268441 4.104758 1.788585 0.000000 3.071196 2.862519 4.298856 3.423858 2.178115 2.895838 1.111001 5.246120 2.142406 4.666315 6.716816 2.626946 4.896000 4.072328 4.275588 2.459647 3.092443 3.888710 2.781746 0.000000 2.566675 3.544465 4.811881 3.957606 2.213327 3.503482 1.103879 6.090281 2.155171 5.060240 7.402313 3.827747 5.077851 4.143138 5.017944 2.542511 2.510574 4.292063 3.892685 1.788065 0.000000 6.994532 2.912259 2.180084 3.753799 4.229094 4.920405 5.302116 1.110289 5.753133 2.693814 2.183942 2.598672 3.079414 4.401672 3.429323 4.278268 4.817630 5.715793 4.752798 5.178747 6.260014 0.000000 6.286583 2.678848 2.196039 2.727450 4.208326 4.016035 5.159341 1.106732 5.147194 3.495541 2.163459 2.749574 2.611365 3.255988 2.035600 4.683640 4.589270 4.553605 4.042063 5.261182 6.183375 1.773023 0.000000 6.663165 2.815696 2.201479 4.316326 3.151935 5.339113 4.430930 2.875388 5.481576 1.107786 3.719269 2.750914 3.097917 4.752206 4.654326 2.569002 3.700721 6.348905 5.364962 4.383510 5.053874 2.580891 3.796857 0.000000 7.513942 3.551015 2.199730 4.766398 4.041935 6.104244 5.544090 2.716066 6.389284 1.104649 2.793663 3.887106 2.563015 4.880844 4.955784 3.689159 4.155066 6.964448 6.344855 5.765002 6.137223 2.888844 3.785458 1.785519 0.000000 6.267602 2.924670 2.217409 4.248273 2.726054 5.355919 4.220346 3.517824 5.247667 1.103874 4.114169 3.465578 2.486906 4.266740 4.822639 2.226384 2.714841 6.272757 5.730391 4.594418 4.610515 3.762726 4.373827 1.789762 1.775892 0.000000 8.661547 4.752496 3.561858 5.086427 6.115048 6.477186 7.330904 2.198367 7.518662 4.165815 1.105645 4.832093 3.764280 5.353755 4.440033 6.304767 6.350730 6.980917 6.514899 7.429944 8.270990 2.532691 2.486133 4.527255 3.746794 5.150709 0.000000 7.867514 4.199953 2.869734 4.405303 5.371599 5.934121 6.696431 2.197701 6.828065 3.626804 1.106605 4.688278 2.546679 4.317401 3.966894 5.679134 5.311653 6.375055 6.273182 7.055403 7.531764 3.109428 2.536838 4.382854 3.248268 4.354514 1.786393 0.000000 8.500183 4.401669 2.906936 5.147846 5.448136 6.623551 6.865030 2.211855 7.349667 2.915925 1.105138 4.640702 3.078231 5.284033 4.861973 5.410303 5.575251 7.291670 6.789925 7.046436 7.657347 2.554860 3.101679 3.426926 2.182387 3.801882 1.781195 1.785623 0.000000 2.4065889 0.5299577 0.4577664 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= 144 144 144 144 144 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 5253 NPrTT= 25936 LenC2= 5007 LenP2D= 17362. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 1.74D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 144 145 145 145 145 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -466.121905335876 -466.240227698910 -0.118322363034 -466.388404331950 -0.148176633039 -465.950637579625 0.437766752324 -466.395416046874 -0.444778467249 -466.443238525618 -0.047822478744 -466.443512628622 -0.000274103004 -466.443541786805 -0.000029158183 -466.443543385521 -0.000001598715 -466.443623685702 -0.000080300181 -466.443624140277 -0.000000454575 -466.443624124082 0.000000016194 -466.443624148533 -0.000000024450 -466.443624151037 -0.000000002504 -466.443624151219 -0.000000000182 -466.443624151212 0.000000000007 -466.443624151 16 4.644089230368e+02 -2.375316096808e+03 7.989397194242e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255042. IVT= 84308 IEndB= 84308 NGot= 939524096 MDV= 881857243 LenX= 881857243 LenY= 881835486 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.29034325e+00 1.58845890e-01 4.33204954e-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 8 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 0.071387356 -0.009540825 -0.028442613 -0.003985721 0.000513188 -0.007831283 0.002607347 -0.002158549 0.004940055 -0.007521356 -0.005000936 0.004364806 -0.006286432 0.006506702 0.004423671 0.001395258 -0.014452800 -0.000334175 0.004330126 0.013802253 -0.001043327 0.002867989 -0.004981695 -0.000798672 -0.049787908 0.006588748 0.025327755 -0.003449219 0.002862898 -0.005103979 -0.005351170 -0.002093134 0.001354738 -0.000153375 -0.000228575 -0.001560965 0.000725061 -0.000996530 0.003061596 0.000155254 0.002381639 -0.001225887 0.005371713 0.001259215 -0.000701673 0.001867873 -0.001297833 0.000327655 -0.000372596 -0.002125152 -0.001314709 0.002133960 0.004000057 0.000268250 -0.001889686 0.002910009 0.001525199 -0.002495990 -0.002361410 0.001542967 0.001029397 -0.004341114 0.000507364 0.000148500 0.002204968 0.001589664 -0.004667435 0.002401740 -0.000702887 0.001730718 -0.000331758 0.007876792 -0.005112909 0.001093551 -0.001487985 0.001129145 0.004917772 -0.002813779 -0.004389712 -0.004504824 0.002198601 0.002177742 -0.001553553 -0.006194248 -0.003593931 0.004525947 0.000247069 0.071387356 0.010949583 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -466.451732598375 -466.451743884003 -0.000011285627 -466.451743773910 0.000000110093 -466.451743979596 -0.000000205686 -466.451744032352 -0.000000052756 -466.451744035704 -0.000000003352 -466.451744035735 -0.000000000030 -466.451744035730 0.000000000005 -466.451744036 8 4.639255549341e+02 -2.358895922503e+03 7.910196542869e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255042. IVT= 84308 IEndB= 84308 NGot= 939524096 MDV= 881857243 LenX= 881857243 LenY= 881835486 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= 10731 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 O O O O O O O O O O O O O O O O O O O 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 -18.749654 -9.982675 -9.906745 -9.904079 -9.902731 -9.902541 -9.902260 -9.901391 -9.893009 -9.884410 -9.883474 -0.943511 -0.764608 -0.721146 -0.683659 -0.664544 -0.635130 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1.186604 1.218599 1.238207 1.273746 1.288602 1.333579 1.376236 1.460456 1.510396 1.653133 22.407167 22.508094 22.581116 22.607295 22.612479 22.643142 22.663430 22.674083 22.685197 22.698672 41.537915 29.117185 15.957045 15.959012 15.959373 15.955796 15.955699 15.957473 15.957490 15.958279 15.957558 15.956683 2.641101 1.323223 1.371189 1.397563 1.445142 1.466036 1.356459 1.412646 1.410443 1.141580 1.239578 1.146533 0.965593 1.057088 1.297557 1.086222 1.166660 1.468328 1.109997 1.119642 1.374091 1.209912 1.233280 1.368197 1.159596 1.427104 1.388447 1.205834 1.122615 1.448675 1.421514 2.289338 2.032278 1.074480 1.167300 1.089313 0.939268 1.057069 1.020178 1.047814 1.096907 1.295401 1.045205 1.016844 1.188960 1.143555 1.156723 1.293138 1.260139 1.217260 1.091463 1.232945 1.280959 1.250049 1.115607 1.370695 1.094764 1.336026 1.317933 1.593733 1.555554 1.547365 1.500744 1.362113 1.331286 1.588697 1.478938 1.380194 1.519330 1.700086 1.691955 1.772403 1.659162 2.058425 2.337861 2.194923 1.806920 2.238075 1.578532 2.493492 2.123848 2.291290 2.318752 2.039295 2.490210 2.362280 2.457640 2.095153 2.091936 2.073066 1.996221 2.020633 1.611945 2.395221 2.658276 2.711915 2.623956 2.991363 3.106035 3.003694 3.012344 3.037334 3.045840 3.020774 2.844669 2.824101 2.853701 2.618573 2.667279 2.707206 2.568099 2.633923 2.615668 2.684670 2.741396 2.660285 2.622929 2.674392 2.626928 2.808814 2.748458 2.910123 3.014762 5.102511 57.419529 57.413617 57.409314 57.414778 57.396633 57.376099 57.392706 57.384018 57.387605 57.380454 105.845195 4.639255549341D+02 PT1299S Sat Jan 6 20:56:58 2018 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 O 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 -0.169077 -0.001664 0.000693 -0.450395 -0.464296 -0.539692 -0.542583 -0.388979 0.184131 -0.782296 -0.719711 0.191591 0.189485 0.213171 0.203615 0.223653 0.212799 0.240593 0.225813 0.226345 0.240395 0.198044 0.197213 0.214346 0.218957 0.227599 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1.12130 1.12343 1.14266 1.14354 1.16219 1.18660 1.21860 1.23821 1.27375 1.28860 1.33358 1.37624 1.46046 1.51040 1.65313 22.40717 22.50809 22.58112 22.60730 22.61248 22.64314 22.66343 22.67408 22.68520 22.69867 41.53792 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.74965 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6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|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 1.13255 0.85914 0.97900 0.85756 1.04880 1.35284 0.96155 0.23705 0.44574 0.33152 1.17436 0.81410 0.72168 0.58558 0.86101 0.85050 0.89124 0.00274 -0.00264 0.10638 1.17437 0.81409 0.72294 0.57610 0.85056 0.85427 0.89351 0.01091 -0.01602 0.11992 1.17430 0.81419 0.72217 0.64212 0.85499 0.89538 0.90320 0.09223 0.15244 0.20120 1.17429 0.81420 0.72070 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-0.000644 -0.452210 -0.460217 -0.517649 -0.523681 -0.392033 0.198975 -0.773534 -0.707075 0.181633 0.187136 0.208640 0.211111 0.229513 0.210720 0.241426 0.216598 0.215698 0.241769 0.195679 0.201283 0.208283 0.218476 0.228935 0.217221 0.211456 0.213191 0.00000 -1.39740048e+00 9.58372321e-02 5.07807439e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.5518 0.2436 1.2907 3.7869 -88.5986 -67.2999 -68.2072 1.7485 4.7250 -0.2725 -13.8967 7.4020 6.4947 1.7485 4.7250 -0.2725 -57.8757 -5.4468 0.2569 15.0568 5.6897 19.2694 11.0863 -0.8289 -0.0773 -0.8260 -2942.0424 -610.2042 -167.0159 19.4313 66.9052 -2.4769 -9.0604 6.0107 -5.1574 -517.4465 -459.2401 -131.2766 -10.5532 -0.8602 -2.2555 0 -466.451744 4.922E-9 2.517E-5 -10.3318718,5.503212,4.8286598,1.2999967,3.5129451,-0.2025672 C01 [X(C10H18O1)] -1.3974005 0.0958372 0.5078074 @ -0.000121689 0.000013187 0.000050003 0.000012807 -0.000020719 0.000018239 -0.000025520 0.000000104 -0.000006147 0.000011705 0.000049151 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AuxInfo=1/0/N:11,10,8,4,5,6,7,3,2,9,1/E:(4,5)(6,7)/CRV:10.3,11.1/rA:29O1CCCCCCCC3CCHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s4;s5;s3;s1s6s7;s3;s8;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000228322 EM64L-G09RevD.01 6-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C10H18O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 136.1064 0 1 AuxInfo=1/0/N:11,10,8,4,5,6,7,3,2,9,1/E:(4,5)(6,7)/CRV:10.3,11.1/rA:29O1CCCCCCCC3CCHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s4;s5;s3;s1s6s7;s3;s8;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11840.inp" -scrdir="/scratch/" chk=000228322-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 000228322 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 16 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 15.9949146 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000121 0.000031 0.018154 0.004172 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.561550e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 637.4989485305 146 336 146 43 43 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 29 29 29 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 0 136.1064 AuxInfo=1/0/N:11,10,8,4,5,6,7,3,2,9,1/E:(4,5)(6,7)/CRV:10.3,11.1/rA:29O1CCCCCCCC3CCHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s4;s5;s3;s1s6s7;s3;s8;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.215371 0.000000 5.635799 1.566116 0.000000 3.600005 1.554773 2.578430 0.000000 3.611386 1.552036 2.607018 2.521642 0.000000 2.447186 2.588007 3.973301 1.553220 2.992210 0.000000 2.447266 2.581330 3.989613 2.977277 1.553972 2.575764 0.000000 6.622800 2.574597 1.558423 3.172031 3.961221 4.549297 5.142864 0.000000 1.260578 3.002673 4.482351 2.547452 2.559049 1.527078 1.526853 5.434837 0.000000 6.489419 2.593897 1.549397 3.951092 2.970910 5.173056 4.451779 2.543683 5.355113 0.000000 7.932856 3.958359 2.608109 4.428314 5.209797 5.902505 6.521877 1.545125 6.798126 3.189688 0.000000 4.571278 1.114980 2.178314 2.177686 2.167517 2.808043 2.799628 2.685460 3.310775 2.947370 4.208398 0.000000 5.677212 2.175087 1.113203 2.683479 2.957889 4.174686 4.354856 2.174356 4.658256 2.168663 2.734867 3.071026 0.000000 3.660191 2.178174 2.817121 1.109779 2.767281 2.184193 3.356741 3.611072 2.847295 4.153438 4.597400 3.089362 2.467571 0.000000 4.488315 2.208316 2.799375 1.105391 3.499370 2.174274 3.994509 2.812972 3.488737 4.305430 3.976836 2.546685 2.928842 1.776582 0.000000 4.494845 2.200605 2.853300 3.495937 1.104383 3.996716 2.169039 4.205795 3.491606 2.616292 5.381441 2.515234 3.371747 3.786289 4.367429 0.000000 3.691581 2.184188 2.842979 2.787540 1.109755 3.396185 2.188158 4.330313 2.878046 3.210961 5.362075 3.087511 2.768304 2.570791 3.799579 1.778276 0.000000 2.567067 3.550783 4.786800 2.213527 3.972629 1.103852 3.503331 5.242394 2.155605 6.094839 6.475839 3.837488 4.815711 2.513653 2.541002 5.022954 4.186054 0.000000 3.075021 2.868663 4.281019 2.181160 3.436249 1.110681 2.900395 4.614323 2.146595 5.408757 6.064494 2.636589 4.721929 3.093176 2.480630 4.268441 4.104759 1.788586 0.000000 3.071196 2.862519 4.298855 3.423857 2.178114 2.895838 1.111001 5.246120 2.142406 4.666314 6.716816 2.626945 4.896000 4.072328 4.275587 2.459646 3.092442 3.888710 2.781746 0.000000 2.566675 3.544465 4.811881 3.957606 2.213326 3.503481 1.103878 6.090281 2.155171 5.060240 7.402313 3.827747 5.077852 4.143138 5.017944 2.542511 2.510574 4.292063 3.892685 1.788065 0.000000 6.994532 2.912259 2.180084 3.753799 4.229094 4.920406 5.302116 1.110289 5.753133 2.693814 2.183942 2.598672 3.079414 4.401672 3.429323 4.278268 4.817630 5.715793 4.752798 5.178747 6.260013 0.000000 6.286584 2.678848 2.196040 2.727449 4.208327 4.016035 5.159341 1.106733 5.147195 3.495541 2.163460 2.749574 2.611365 3.255988 2.035600 4.683640 4.589271 4.553605 4.042063 5.261181 6.183375 1.773023 0.000000 6.663165 2.815697 2.201478 4.316326 3.151936 5.339113 4.430930 2.875388 5.481576 1.107786 3.719269 2.750914 3.097917 4.752206 4.654326 2.569002 3.700721 6.348906 5.364962 4.383510 5.053874 2.580891 3.796858 0.000000 7.513942 3.551016 2.199731 4.766398 4.041936 6.104245 5.544091 2.716065 6.389285 1.104649 2.793663 3.887107 2.563015 4.880844 4.955784 3.689160 4.155066 6.964449 6.344855 5.765002 6.137224 2.888844 3.785459 1.785519 0.000000 6.267602 2.924671 2.217409 4.248274 2.726055 5.355920 4.220347 3.517824 5.247668 1.103874 4.114168 3.465579 2.486907 4.266741 4.822639 2.226384 2.714841 6.272758 5.730392 4.594418 4.610515 3.762726 4.373828 1.789762 1.775892 0.000000 8.661547 4.752496 3.561859 5.086427 6.115048 6.477187 7.330905 2.198367 7.518663 4.165815 1.105646 4.832094 3.764281 5.353755 4.440033 6.304768 6.350731 6.980918 6.514899 7.429944 8.270990 2.532691 2.486133 4.527256 3.746794 5.150710 0.000000 7.867514 4.199953 2.869735 4.405302 5.371599 5.934121 6.696431 2.197700 6.828065 3.626804 1.106605 4.688278 2.546679 4.317401 3.966894 5.679134 5.311653 6.375055 6.273181 7.055402 7.531763 3.109428 2.536838 4.382854 3.248268 4.354514 1.786393 0.000000 8.500184 4.401670 2.906937 5.147846 5.448137 6.623552 6.865030 2.211856 7.349668 2.915925 1.105138 4.640703 3.078231 5.284033 4.861974 5.410304 5.575252 7.291671 6.789925 7.046435 7.657347 2.554860 3.101680 3.426927 2.182387 3.801882 1.781196 1.785623 0.000000 C10H18O 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 0 136.1064 AuxInfo=1/0/N:11,10,8,4,5,6,7,3,2,9,1/E:(4,5)(6,7)/CRV:10.3,11.1/rA:29O1CCCCCCCC3CCHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s4;s5;s3;s1s6s7;s3;s8;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.4065890 0.5299576 0.4577664 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= 5253 NPrTT= 25936 LenC2= 5007 LenP2D= 17362. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 1.74D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 144 144 144 144 144 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -466.141943669797 -466.253087204797 -0.111143535000 -466.365834179001 -0.112746974204 -465.623923537096 0.741910641906 -466.365183317214 -0.741259780118 -466.451300607387 -0.086117290173 -466.451329039202 -0.000028431815 -466.451388901488 -0.000059862286 -466.451391985101 -0.000003083613 -466.451764152068 -0.000372166968 -466.451764868394 -0.000000716326 -466.451764602961 0.000000265434 -466.451764929667 -0.000000326706 -466.451764932598 -0.000000002930 -466.451764932945 -0.000000000347 -466.451764932950 -0.000000000006 -466.451764932954 -0.000000000004 -466.451764933 17 4.639254512716e+02 -2.358895752979e+03 7.910195882440e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=59255290. IVT= 84556 IEndB= 84556 NGot= 402653184 MDV= 344986083 LenX= 344986083 LenY= 344964326 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= 10731 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 402652744 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=59179145. 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 4.92D-15 1.11D-09 XBig12= 1.22D+02 3.65D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 4.92D-15 1.11D-09 XBig12= 4.27D+01 1.86D+00. 87 vectors produced by pass 2 Test12= 4.92D-15 1.11D-09 XBig12= 4.76D-02 2.37D-02. 87 vectors produced by pass 3 Test12= 4.92D-15 1.11D-09 XBig12= 1.70D-05 3.81D-04. 36 vectors produced by pass 4 Test12= 4.92D-15 1.11D-09 XBig12= 8.91D-10 2.99D-06. 3 vectors produced by pass 5 Test12= 4.92D-15 1.11D-09 XBig12= 2.19D-14 1.24D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 387 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 107.06 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 131.991 0.066 102.735 -2.837 0.415 86.451 192.036 -2.568 159.734 -14.555 1.937 158.254 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1093.600S Sat Jan 6 21:01:39 2018 -18.74965 -9.98267 -9.90675 -9.90408 -9.90273 -9.90254 -9.90226 -9.90139 -9.89301 -9.88441 -9.88348 -0.94351 -0.76461 -0.72115 -0.68366 -0.66454 -0.63513 -0.58013 -0.55983 -0.53026 -0.50159 -0.47669 -0.42055 -0.41279 -0.40782 -0.39301 -0.39046 -0.37894 -0.36915 -0.36198 -0.34741 -0.34061 -0.32635 -0.32184 -0.31901 -0.31192 -0.30223 -0.29353 -0.28698 -0.27543 -0.26715 -0.26397 -0.19011 -0.06038 0.07734 0.08554 0.09083 0.09531 0.09725 0.10845 0.11716 0.11947 0.13037 0.14128 0.14546 0.14695 0.15051 0.15566 0.16272 0.16537 0.17228 0.18002 0.19007 0.19540 0.19761 0.20655 0.21472 0.22108 0.22835 0.22999 0.24449 0.25327 0.28114 0.28733 0.29356 0.29521 0.30067 0.30278 0.33015 0.33421 0.35031 0.35190 0.36626 0.36733 0.37758 0.39485 0.40560 0.42235 0.43890 0.45288 0.46675 0.47500 0.48498 0.49347 0.50646 0.51789 0.52995 0.54199 0.56181 0.57086 0.66402 0.69225 0.70398 0.73613 0.77926 0.83131 0.85799 0.88523 0.89267 0.90390 0.93996 0.95105 0.96072 0.99098 1.02005 1.03234 1.06209 1.07786 1.08246 1.10100 1.12130 1.12343 1.14266 1.14354 1.16219 1.18660 1.21860 1.23821 1.27375 1.28860 1.33359 1.37623 1.46046 1.51040 1.65314 22.40717 22.50809 22.58111 22.60729 22.61248 22.64314 22.66343 22.67408 22.68520 22.69867 41.53792 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 O 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 -0.205764 -0.004940 -0.000767 -0.452226 -0.460232 -0.517604 -0.523664 -0.392030 0.198978 -0.773523 -0.707065 0.181651 0.187170 0.208647 0.211111 0.229512 0.210730 0.241416 0.216575 0.215704 0.241773 0.195691 0.201290 0.208290 0.218475 0.228935 0.217221 0.211454 0.213191 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O C C C C C C C C C C -0.205764 0.176710 0.186403 -0.032468 -0.019990 -0.059613 -0.066186 0.004951 0.198978 -0.117822 -0.065199 0.00000 -1.40002211e+00 1.22592992e-01 4.94795658e-01 1.31990979e+02 6.63326484e-02 1.02734851e+02 -2.83653600e+00 4.15192635e-01 8.64505242e+01 -15.8633 -0.0005 0.0001 0.0002 6.2340 14.9992 43.3787 52.9207 61.8777 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 43.2679 52.8246 61.8143 137.5440 151.6788 188.7067 224.0892 258.6308 288.7002 292.3923 361.5186 393.2458 404.7860 411.6434 469.0899 489.3202 516.8162 667.2007 743.2087 757.7552 763.1977 826.8222 831.7873 894.0049 916.9857 940.7266 953.9458 966.9007 995.6646 1031.7206 1042.0643 1065.5146 1080.1414 1097.2449 1127.1377 1130.2532 1159.9216 1178.5891 1199.2169 1238.0213 1249.2452 1258.7285 1268.2582 1276.4340 1301.3455 1310.0592 1320.0660 1325.0943 1334.2976 1342.8030 1356.7056 1382.9912 1392.1989 1437.7022 1446.3855 1461.9296 1465.3643 1474.1263 1474.4197 1479.8191 1486.9852 1496.9920 1635.1497 2921.1296 2941.7627 2961.9154 2967.1391 2969.0088 2971.6634 2973.7064 2976.4639 2978.7272 3025.6233 3043.9905 3053.6716 3066.1909 3067.2136 3069.1661 3070.0449 3074.8280 3081.1746 3.2157 1.9182 4.2583 3.0193 2.0800 1.7405 1.2164 1.5271 2.6505 2.4629 2.5080 2.3447 2.0445 3.3301 2.2439 3.2284 2.4122 3.2365 3.1644 1.5724 1.2772 1.8116 2.2077 1.3894 1.9760 2.1708 1.5928 1.4018 1.6769 2.2676 2.6408 1.2577 1.7374 2.7237 1.9306 1.9811 1.8859 2.1323 1.5153 1.2557 1.3502 1.5709 1.2535 1.3192 1.2630 1.4000 1.3160 1.4566 1.5258 1.5341 1.4941 1.2199 1.2002 1.0907 1.0860 1.0777 1.0728 1.0592 1.0623 1.0729 1.0536 1.0499 9.2534 1.0804 1.0822 1.0659 1.0621 1.0660 1.0623 1.0396 1.0377 1.0629 1.0972 1.0970 1.0975 1.0971 1.0957 1.0992 1.0965 1.0991 1.0983 0.0035 0.0032 0.0096 0.0337 0.0282 0.0365 0.0360 0.0602 0.1302 0.1241 0.1931 0.2136 0.1974 0.3325 0.2909 0.4554 0.3796 0.8489 1.0298 0.5320 0.4383 0.7297 0.8999 0.6543 0.9789 1.1319 0.8540 0.7721 0.9795 1.4222 1.6895 0.8413 1.1943 1.9320 1.4451 1.4911 1.4949 1.7451 1.2840 1.1339 1.2415 1.4664 1.1879 1.2663 1.2602 1.4157 1.3511 1.5069 1.6005 1.6298 1.6203 1.3747 1.3706 1.3283 1.3385 1.3571 1.3572 1.3561 1.3606 1.3843 1.3726 1.3863 14.5770 5.4318 5.5181 5.5096 5.5093 5.5364 5.5269 5.4167 5.4168 5.5566 5.9181 5.9888 6.0299 6.0772 6.0732 6.1005 6.0889 6.1226 6.1435 1.4407 0.0317 3.3365 1.0915 0.7629 0.5538 0.0344 0.0424 0.4639 0.1983 0.3492 1.1591 1.1487 2.6899 0.5097 5.3430 0.2061 4.0048 2.9928 1.7251 9.1087 2.0291 0.4130 1.9593 1.8386 17.6463 5.3706 7.5906 19.2038 0.7717 0.6668 0.8996 1.8891 1.0522 7.5125 14.0201 3.3990 29.1664 1.7544 6.7270 1.6064 9.9034 0.8914 5.8937 2.2886 7.5365 4.6092 0.6898 4.2878 5.8098 0.0512 16.0677 13.8848 15.1537 18.8102 7.3193 1.9768 2.6795 14.9712 7.6634 15.1612 12.6169 188.5470 6.0737 15.6269 7.2964 36.7561 4.1503 9.2658 35.4354 33.1890 94.9850 16.3964 43.6666 37.3595 32.6489 22.5244 53.3786 33.8825 70.2785 40.3388 8 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 0.07 0.05 0.17 0.00 -0.03 -0.09 -0.01 -0.04 -0.07 0.02 0.01 -0.16 0.00 0.00 -0.01 0.00 -0.02 -0.12 -0.03 -0.01 0.06 0.03 -0.01 0.02 0.01 0.01 0.04 0.00 -0.03 -0.13 -0.09 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