Gaussian 09 GINC-KIMIK2031 CBGUSER 000260428 EM64L-G09RevD.01 19-Feb-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 312.19229999999976 0 1 AuxInfo=1/0/N:18,21,22,16,17,23,24,9,10,14,15,13,11,12,8,19,20,6,7,1,2,4,3,5/E:(2,3)(4,5)(6,7)(8,9)(10,11)(13,14)(16,17)(18,19)(21,22,23,24)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,20.1,21.1,22.1,23.1,24.1/rA:40O1O1O1O1O1NNCCCC3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s2s4;s3s5;;s8;s8;s9;s10;s1s8;s11;s12;s11;s12;s13;s6s14;s7s15;s16;s17;s19s21;s20s22;s8;s9;s9;s10;s10;s14;s15;s16;s17;s18;s18;s18;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12975.inp" -scrdir="/scratch/" chk=000260428.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 000260428 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 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 2 3 4 5 6 7 8 8 8 8 9 9 9 10 10 10 11 11 12 12 13 14 14 15 15 16 16 17 17 18 18 18 19 20 21 21 22 22 23 24 13 6 7 6 7 19 20 9 10 13 25 11 26 27 12 28 29 14 16 15 17 18 19 30 20 31 21 32 22 33 34 35 36 23 24 23 37 24 38 39 40 1.2083 1.2199 1.2202 1.22 1.2194 1.484 1.4841 1.5411 1.5415 1.539 1.1164 1.5016 1.1121 1.1137 1.5029 1.1121 1.113 1.4007 1.4065 1.4009 1.4059 1.498 1.4016 1.0958 1.4013 1.0969 1.3972 1.0911 1.3975 1.0915 1.0989 1.0977 1.1027 1.401 1.4015 1.3972 1.0911 1.3967 1.0911 1.095 1.0952 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 2 2 4 3 3 5 9 9 9 10 10 13 8 8 8 11 11 26 8 8 8 12 12 28 9 9 14 10 10 15 1 1 8 11 11 19 12 12 20 11 11 21 12 12 22 13 13 13 34 34 35 6 6 14 7 7 15 16 16 23 17 17 24 19 19 21 20 20 22 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 4 19 19 5 20 20 10 13 25 13 25 25 11 26 27 26 27 27 12 28 29 28 29 29 14 16 16 15 17 17 8 18 18 19 30 30 20 31 31 21 32 32 22 33 33 34 35 36 35 36 36 14 23 23 15 24 24 23 37 37 24 38 38 21 39 39 22 40 40 124.9115 117.5394 117.5484 124.9337 117.4403 117.6252 111.6105 108.5474 109.0215 108.4653 109.1289 110.0568 112.2058 109.691 109.3907 109.8855 111.4192 103.9236 112.0244 109.4624 109.7395 109.8561 110.9917 104.4931 120.334 120.2683 119.3973 120.3595 120.1588 119.4813 121.4399 122.725 115.8349 119.2241 121.1327 119.6424 119.1675 121.111 119.7214 120.6932 119.7102 119.5957 120.6663 119.7097 119.6231 112.2327 111.8771 111.0883 107.4214 107.1169 106.8079 119.0887 119.2488 121.6625 119.1984 119.1556 121.6459 120.3447 119.9921 119.6628 120.3135 119.9838 119.7019 118.6773 120.1081 121.2144 118.7251 120.0589 121.2159 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 2 2 4 4 3 3 5 5 10 10 10 13 13 13 25 25 25 9 9 9 13 13 13 25 25 25 9 9 10 10 25 25 8 8 26 26 27 27 8 8 28 28 29 29 9 9 16 16 9 9 14 14 10 10 17 17 10 10 15 15 1 1 1 8 8 8 11 11 30 30 12 12 31 31 11 11 32 32 12 12 33 33 6 6 14 14 7 7 15 15 16 16 37 37 17 17 38 38 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 19 19 19 19 20 20 20 20 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 23 23 23 23 24 24 24 24 14 23 14 23 15 24 15 24 11 26 27 11 26 27 11 26 27 12 28 29 12 28 29 12 28 29 1 18 1 18 1 18 14 16 14 16 14 16 15 17 15 17 15 17 19 30 19 30 21 32 21 32 20 31 20 31 22 33 22 33 34 35 36 34 35 36 6 23 6 23 7 24 7 24 23 37 23 37 24 38 24 38 21 39 21 39 22 40 22 40 19 39 19 39 20 40 20 40 -177.8236 2.1509 2.4613 -177.5642 -179.0881 0.7865 1.2096 -178.9159 71.155 -166.4131 -53.0283 -169.3563 -46.9244 66.4604 -49.4686 72.9633 -173.6519 -166.5942 -44.4838 69.646 73.8685 -164.0211 -49.8913 -46.0334 76.077 -169.7933 -44.5099 135.6373 76.9293 -102.9235 -163.7499 16.3974 -102.1289 78.1002 135.5496 -44.2214 20.9192 -158.8517 -97.1324 83.1059 140.9823 -38.7794 25.9227 -153.839 179.941 -0.3772 -0.2861 179.3957 179.8645 0.208 0.0915 -179.5651 -179.8542 0.0013 -0.0909 179.7646 179.7241 0.0739 -0.0397 -179.6899 -127.3388 111.8192 -7.4436 52.5119 -68.3301 172.4071 -179.6799 0.3462 0.6335 -179.3404 -179.9012 0.2275 0.2412 -179.6301 0.0544 -179.709 179.7113 -0.0521 0.0392 -179.6649 179.6898 -0.0144 179.8255 -0.3392 -0.2007 179.6347 179.9013 -0.2548 -0.2274 179.6166 -0.0016 -179.8351 179.7625 -0.0709 0.0918 -179.7503 179.7967 -0.0454 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 218 240 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 40 40 40 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= 15576 NPrTT= 80752 LenC2= 12956 LenP2D= 40899. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 6.83D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 218 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00052 0.00178 0.00313 0.00351 0.00462 0.00574 0.00581 0.00706 0.01523 0.01569 0.01643 0.01648 0.02027 0.02039 0.02065 0.02068 0.02071 0.02073 0.02077 0.02100 0.02106 0.02109 0.02114 0.02125 0.02127 0.02199 0.02930 0.04075 0.04241 0.04384 0.04845 0.05368 0.05466 0.05738 0.06739 0.07064 0.09203 0.09290 0.09721 0.10020 0.12775 0.12865 0.15539 0.15603 0.15846 0.15935 0.15985 0.15999 0.16000 0.16001 0.16007 0.16053 0.16171 0.16397 0.18643 0.20018 0.21977 0.22003 0.22497 0.23135 0.23418 0.23498 0.23514 0.24227 0.24600 0.24979 0.25001 0.25007 0.25009 0.25041 0.25099 0.25492 0.26269 0.28024 0.29253 0.29620 0.31034 0.32127 0.32177 0.32233 0.32299 0.32390 0.32497 0.32678 0.33090 0.33648 0.33892 0.34080 0.34111 0.34146 0.34182 0.34234 0.34340 0.34649 0.34683 0.34686 0.34758 0.41320 0.41371 0.41818 0.41848 0.44941 0.45019 0.45328 0.45402 0.45780 0.45959 0.45988 0.48502 0.66895 0.94700 0.95402 0.95487 0.99874 RFO step: Lambda=-5.10001354D-09. 1 2 0.00086135 0.00000033 0.00000017 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 2.37962 2.43875 2.44132 2.43931 2.43781 2.81146 2.81138 2.97111 2.93827 2.91926 2.09444 2.87297 2.09349 2.08877 2.87571 2.08924 2.08847 2.67199 2.68668 2.67497 2.68575 2.87174 2.66722 2.06765 2.66650 2.06757 2.66932 2.07311 2.67092 2.07325 2.09415 2.09014 2.08020 2.66489 2.66662 2.66599 2.06871 2.66423 2.06890 2.06527 2.06520 2.16605 2.05820 2.05894 2.16422 2.05756 2.06141 1.94739 1.87159 1.88805 1.94054 1.91752 1.89698 1.97134 1.89715 1.88483 1.90762 1.93252 1.86715 1.96775 1.89460 1.87809 1.91301 1.92405 1.88412 2.11247 2.10284 2.06786 2.11099 2.10198 2.07014 2.10538 2.13233 2.04534 2.08416 2.12060 2.07838 2.08049 2.11448 2.08820 2.11703 2.08143 2.08465 2.11702 2.07911 2.08697 1.90134 1.94616 1.93161 1.86392 1.89812 1.92078 2.07089 2.07375 2.13854 2.07313 2.06971 2.14033 2.10094 2.09424 2.08798 2.09967 2.09498 2.08850 2.05782 2.09046 2.13488 2.05871 2.08932 2.13514 -3.13646 0.00185 0.00669 -3.13818 3.12307 -0.02440 -0.01788 3.11783 1.19457 -2.96838 -0.94856 -2.95976 -0.83952 1.18030 -0.91662 1.20362 -3.05975 -2.95982 -0.83689 1.19799 1.23478 -2.92547 -0.89060 -0.86590 1.25703 -2.99128 -1.46638 1.65780 0.66676 -2.49224 2.77953 -0.37946 -1.82345 1.31265 2.34542 -0.80166 0.29289 -2.85420 -1.66747 1.46090 2.50324 -0.65158 0.43171 -2.72311 3.13278 -0.01856 -0.00343 3.12842 -3.13398 0.02075 0.00226 -3.12620 3.12519 -0.01284 -0.00342 -3.14145 -3.12556 0.03040 0.00311 -3.12411 -1.87469 2.35570 0.21138 1.28459 -0.76820 -2.91252 3.14050 0.00232 0.00842 -3.12976 3.13698 0.00152 -0.00813 3.13960 0.00016 -3.13363 3.12859 -0.00520 -0.00078 -3.13303 3.12638 -0.00586 -3.13807 -0.00207 0.00011 3.13610 -3.13465 0.00060 0.00082 3.13607 -0.00134 -3.13718 3.13247 -0.00337 -0.00118 -3.13625 3.13109 -0.00398 -0.00001 0.00000 0.00001 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 0.00001 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 0.00001 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 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -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 0.00001 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 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00002 0.00004 -0.00001 0.00000 0.00000 -0.00001 0.00002 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 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 0.00001 -0.00007 0.00006 -0.00003 -0.00002 0.00005 0.00001 -0.00003 -0.00002 0.00003 0.00001 0.00000 -0.00002 0.00000 0.00004 0.00000 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0.00003 0.00002 0.00015 0.00015 0.00010 0.00016 0.00016 0.00012 0.00017 0.00018 0.00013 0.00058 0.00066 0.00054 0.00062 0.00051 0.00059 -0.00105 -0.00101 -0.00108 -0.00103 -0.00110 -0.00106 0.00025 0.00023 0.00024 0.00022 0.00029 0.00028 0.00001 0.00007 -0.00003 0.00003 -0.00002 -0.00002 0.00002 0.00002 -0.00007 -0.00008 -0.00006 -0.00007 0.00004 0.00003 0.00003 0.00002 0.00000 -0.00008 -0.00003 -0.00008 -0.00016 -0.00011 0.00002 0.00002 -0.00003 -0.00004 0.00006 0.00005 0.00007 0.00006 0.00001 -0.00002 0.00001 -0.00002 0.00001 -0.00001 0.00002 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00003 -0.00001 -0.00001 0.00000 -0.00002 -0.00003 0.00001 0.00000 -0.00002 -0.00003 0.00000 -0.00002 2.37960 2.43875 2.44133 2.43930 2.43779 2.81147 2.81139 2.97111 2.93828 2.91931 2.09442 2.87297 2.09349 2.08876 2.87572 2.08926 2.08847 2.67199 2.68670 2.67496 2.68576 2.87175 2.66723 2.06766 2.66650 2.06758 2.66932 2.07311 2.67093 2.07325 2.09414 2.09013 2.08023 2.66488 2.66662 2.66599 2.06871 2.66423 2.06890 2.06527 2.06521 2.16607 2.05818 2.05893 2.16424 2.05754 2.06141 1.94735 1.87160 1.88811 1.94054 1.91750 1.89698 1.97134 1.89716 1.88479 1.90765 1.93252 1.86716 1.96777 1.89461 1.87811 1.91300 1.92406 1.88407 2.11245 2.10286 2.06786 2.11100 2.10197 2.07014 2.10533 2.13235 2.04537 2.08417 2.12058 2.07840 2.08050 2.11450 2.08818 2.11703 2.08144 2.08464 2.11702 2.07910 2.08698 1.90135 1.94617 1.93161 1.86398 1.89809 1.92074 2.07089 2.07375 2.13854 2.07313 2.06971 2.14033 2.10094 2.09425 2.08796 2.09967 2.09498 2.08850 2.05782 2.09046 2.13488 2.05871 2.08932 2.13514 -3.13644 0.00188 0.00671 -3.13816 3.12318 -0.02428 -0.01772 3.11800 1.19454 -2.96836 -0.94855 -2.95980 -0.83952 1.18030 -0.91663 1.20365 -3.05973 -2.95967 -0.83674 1.19809 1.23494 -2.92531 -0.89048 -0.86573 1.25721 -2.99115 -1.46580 1.65846 0.66729 -2.49162 2.78005 -0.37887 -1.82450 1.31165 2.34435 -0.80270 0.29178 -2.85526 -1.66723 1.46113 2.50347 -0.65135 0.43200 -2.72283 3.13279 -0.01850 -0.00346 3.12844 -3.13400 0.02073 0.00227 -3.12617 3.12511 -0.01292 -0.00348 -3.14151 -3.12552 0.03043 0.00314 -3.12409 -1.87469 2.35562 0.21135 1.28451 -0.76836 -2.91263 3.14052 0.00234 0.00839 -3.12980 3.13704 0.00157 -0.00805 3.13966 0.00017 -3.13365 3.12860 -0.00522 -0.00077 -3.13303 3.12640 -0.00586 -3.13806 -0.00206 0.00012 3.13611 -3.13467 0.00059 0.00081 3.13607 -0.00137 -3.13721 3.13248 -0.00337 -0.00120 -3.13629 3.13109 -0.00399 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000003 0.003749 0.000861 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.868800e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 2 3 4 5 6 7 8 8 8 8 9 9 9 10 10 10 11 11 12 12 13 14 14 15 15 16 16 17 17 18 18 18 19 20 21 21 22 22 23 24 13 6 7 6 7 19 20 9 10 13 25 11 26 27 12 28 29 14 16 15 17 18 19 30 20 31 21 32 22 33 34 35 36 23 24 23 37 24 38 39 40 1.2592 1.2905 1.2919 1.2908 1.29 1.4878 1.4877 1.5722 1.5549 1.5448 1.1083 1.5203 1.1078 1.1053 1.5218 1.1056 1.1052 1.414 1.4217 1.4155 1.4212 1.5197 1.4114 1.0942 1.411 1.0941 1.4125 1.097 1.4134 1.0971 1.1082 1.1061 1.1008 1.4102 1.4111 1.4108 1.0947 1.4098 1.0948 1.0929 1.0929 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 2 2 4 3 3 5 9 9 9 10 10 13 8 8 8 11 11 26 8 8 8 12 12 28 9 9 14 10 10 15 1 1 8 11 11 19 12 12 20 11 11 21 12 12 22 13 13 13 34 34 35 6 6 14 7 7 15 16 16 23 17 17 24 19 19 21 20 20 22 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 4 19 19 5 20 20 10 13 25 13 25 25 11 26 27 26 27 27 12 28 29 28 29 29 14 16 16 15 17 17 8 18 18 19 30 30 20 31 31 21 32 32 22 33 33 34 35 36 35 36 36 14 23 23 15 24 24 23 37 37 24 38 38 21 39 39 22 40 40 124.1055 117.926 117.9684 124.0005 117.8897 118.1098 111.577 107.2341 108.1775 111.1846 109.8659 108.6889 112.9495 108.6989 107.993 109.2984 110.7253 106.9797 112.7436 108.5528 107.6069 109.6074 110.2397 107.9519 121.0356 120.4838 118.4799 120.9507 120.4347 118.6104 120.6291 122.1735 117.1896 119.4135 121.5016 119.0826 119.2036 121.1509 119.6452 121.2971 119.2569 119.4417 121.2964 119.124 119.5745 108.9386 111.5068 110.6732 106.7947 108.7542 110.0525 118.6531 118.8171 122.5295 118.7817 118.5854 122.632 120.3751 119.9912 119.6322 120.3021 120.0333 119.6625 117.9046 119.7747 122.3199 117.9552 119.7093 122.3345 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 2 2 4 4 3 3 5 5 10 10 10 13 13 13 25 25 25 9 9 9 13 13 13 25 25 25 9 9 10 10 25 25 8 8 26 26 27 27 8 8 28 28 29 29 9 9 16 16 9 9 14 14 10 10 17 17 10 10 15 15 1 1 1 8 8 8 11 11 30 30 12 12 31 31 11 11 32 32 12 12 33 33 6 6 14 14 7 7 15 15 16 16 37 37 17 17 38 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 19 19 19 19 20 20 20 20 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 23 23 23 23 24 24 24 14 23 14 23 15 24 15 24 11 26 27 11 26 27 11 26 27 12 28 29 12 28 29 12 28 29 1 18 1 18 1 18 14 16 14 16 14 16 15 17 15 17 15 17 19 30 19 30 21 32 21 32 20 31 20 31 22 33 22 33 34 35 36 34 35 36 6 23 6 23 7 24 7 24 23 37 23 37 24 38 24 38 21 39 21 39 22 40 22 40 19 39 19 39 20 40 20 -179.706 0.106 0.3833 -179.8047 178.9387 -1.3983 -1.0243 178.6387 68.4436 -170.0757 -54.3486 -169.5815 -48.1008 67.6263 -52.5186 68.9621 -175.3107 -169.5851 -47.9501 68.6398 70.7477 -167.6173 -51.0274 -49.6124 72.0225 -171.3876 -84.0175 94.9852 38.2023 -142.795 159.2556 -21.7417 -104.4758 75.2095 134.3829 -45.9319 16.7813 -163.5334 -95.5392 83.7032 143.425 -37.3326 24.7351 -156.0225 179.4951 -1.0636 -0.1963 179.245 -179.5639 1.189 0.1293 -179.1178 179.0599 -0.7356 -0.196 -179.9916 -179.0815 1.7416 0.1784 -178.9985 -107.4121 134.9715 12.1112 73.6017 -44.0147 -166.875 179.9375 0.1329 0.4826 -179.322 179.7356 0.087 -0.4657 179.8856 0.0091 -179.5437 179.2549 -0.298 -0.045 -179.5092 179.1283 -0.336 -179.798 -0.1188 0.0063 179.6855 -179.6022 0.0342 0.0471 179.6835 -0.0769 -179.7475 179.4775 -0.193 -0.0679 -179.6941 179.3984 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 312.19229999999976 AuxInfo=1/0/N:18,21,22,16,17,23,24,9,10,14,15,13,11,12,8,19,20,6,7,1,2,4,3,5/E:(2,3)(4,5)(6,7)(8,9)(10,11)(13,14)(16,17)(18,19)(21,22,23,24)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,20.1,21.1,22.1,23.1,24.1/rA:40O1O1O1O1O1NNCCCC3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s2s4;s3s5;;s8;s8;s9;s10;s1s8;s11;s12;s11;s12;s13;s6s14;s7s15;s16;s17;s19s21;s20s22;s8;s9;s9;s10;s10;s14;s15;s16;s17;s18;s18;s18;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.676774 0.000000 6.983875 12.019964 0.000000 7.312730 2.163332 10.868950 0.000000 5.387516 11.420702 2.163303 9.997495 0.000000 7.523851 1.219854 11.106118 1.220029 10.375075 0.000000 5.826113 11.149494 1.220249 9.901437 1.219355 10.178378 0.000000 2.401725 6.875985 6.828967 5.880620 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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 0 312.19229999999976 AuxInfo=1/0/N:18,21,22,16,17,23,24,9,10,14,15,13,11,12,8,19,20,6,7,1,2,4,3,5/E:(2,3)(4,5)(6,7)(8,9)(10,11)(13,14)(16,17)(18,19)(21,22,23,24)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,20.1,21.1,22.1,23.1,24.1/rA:40O1O1O1O1O1NNCCCC3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s2s4;s3s5;;s8;s8;s9;s10;s1s8;s11;s12;s11;s12;s13;s6s14;s7s15;s16;s17;s19s21;s20s22;s8;s9;s9;s10;s10;s14;s15;s16;s17;s18;s18;s18;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.933850 0.000000 6.395338 12.348883 0.000000 7.463532 2.280316 11.199386 0.000000 4.735043 11.601820 2.279707 10.136673 0.000000 7.711105 1.290529 11.394953 1.290826 10.506531 0.000000 5.175282 11.373657 1.291888 10.116313 1.290034 10.360097 0.000000 2.440138 7.030343 6.933465 6.012790 5.885896 5.925844 5.820623 0.000000 3.181817 6.185726 8.442827 5.152714 7.236886 5.048187 7.288143 1.572245 0.000000 2.891347 6.723148 6.187643 5.515369 5.162765 5.609594 5.051161 1.554863 2.586036 0.000000 4.618194 4.821214 9.235071 4.185418 8.250166 3.792859 8.144047 2.578246 1.520310 3.170714 0.000000 3.479201 7.752574 4.820490 6.702600 4.191855 6.746289 3.793459 2.561813 3.943276 1.521761 4.471275 0.000000 1.259239 8.461213 6.588965 7.270752 5.292576 7.307362 5.450551 1.544808 2.509499 2.557351 3.883130 3.163715 0.000000 5.372174 3.650467 9.734601 2.771694 8.697575 2.493870 8.625742 3.554431 2.554842 3.597389 1.413958 4.942147 4.879789 0.000000 3.386593 9.014162 3.652095 7.771437 2.776760 7.961519 2.495161 3.463182 4.885690 2.556401 5.669687 1.415531 3.463203 6.135873 0.000000 5.540986 5.012616 9.762091 5.005906 9.035280 4.272897 8.775128 3.292461 2.554538 4.073013 1.421730 5.097086 4.573266 2.436758 6.381159 0.000000 4.746282 7.703567 5.009610 7.037915 5.009938 6.872530 4.272316 3.354705 4.672709 2.554765 4.843215 1.421240 4.183925 5.322350 2.439337 5.126938 0.000000 2.435772 9.448106 6.995694 8.483936 5.947586 8.367343 6.013225 2.615566 3.428125 3.859649 4.686016 4.175807 1.519659 5.902437 4.403229 4.997223 4.902226 0.000000 6.734973 2.382708 10.663253 2.383483 9.812581 1.487763 9.626314 4.748334 3.843094 4.708430 2.439599 5.881137 6.163261 1.411433 7.168090 2.785155 5.983071 7.087011 0.000000 4.599178 10.043842 2.383351 8.936237 2.384536 9.071895 1.487718 4.674593 6.170790 3.842848 6.874420 2.438009 4.615443 7.364380 1.411049 7.429082 2.784614 5.268978 8.291113 0.000000 6.879924 4.183124 10.695995 4.799881 10.118795 3.778145 9.767679 4.572493 3.860298 5.092159 2.470440 6.023134 5.937660 2.829988 7.387807 1.412543 5.824010 6.370596 2.416839 8.357612 0.000000 5.680549 8.907216 4.177903 8.322459 4.801203 8.152442 3.776372 4.612640 6.018909 3.861637 6.230129 2.470740 5.188587 6.720521 2.833494 6.407354 1.413388 5.702678 7.312210 2.417470 7.038665 0.000000 7.414781 2.773533 11.133540 3.651361 10.491507 2.494928 10.176997 5.195380 4.384671 5.377619 2.864472 6.387502 6.640103 2.474149 7.757336 2.449677 6.234165 7.318162 1.410197 8.769728 1.410780 7.480502 0.000000 5.634827 10.027236 2.769059 9.209944 3.650484 9.187180 2.492685 5.176043 6.680784 4.384600 7.143984 2.863027 5.385545 7.646287 2.475828 7.472566 2.448709 5.878550 8.385872 1.411114 8.238645 1.409850 8.681708 0.000000 3.295957 7.149485 7.002352 6.467569 6.287606 6.171101 6.017759 1.108331 2.188054 2.194817 2.752960 2.740417 2.170733 3.899537 3.782456 2.963079 3.068577 2.650209 4.873523 4.767044 4.185319 4.246541 5.022929 4.989705 0.000000 3.400197 6.870199 9.007375 5.976314 7.784314 5.792030 7.873365 2.194550 1.107827 3.525189 2.156819 4.746331 2.626568 3.342698 5.588086 2.759046 5.438881 3.097549 4.517372 6.822722 4.124003 6.714779 4.861641 7.339536 2.565916 0.000000 2.999129 6.260508 8.584673 4.864038 7.141854 5.029811 7.361713 2.183428 1.105331 2.757087 2.173127 4.227613 2.779333 2.666524 4.991581 3.454040 5.178176 3.938466 4.067154 6.365841 4.632143 6.524780 4.895345 7.051098 3.086374 1.778830 0.000000 3.895667 5.687522 6.914729 4.596900 6.046673 4.619614 5.842335 2.175734 2.712528 1.105581 2.733892 2.160375 3.492598 2.850854 3.384898 3.626749 2.717160 4.725925 3.789896 4.548571 4.414435 4.099514 4.498991 4.866372 2.593069 3.770522 2.920062 0.000000 2.532127 7.020441 6.277726 5.488401 4.901003 5.824116 5.050247 2.163000 2.865867 1.105169 3.659447 2.168130 2.695481 3.874253 2.681469 4.791042 3.432837 4.178252 5.098705 4.074229 5.832614 4.615958 5.979165 4.889523 3.082419 3.790247 2.595667 1.787988 0.000000 5.145090 3.961097 9.599188 2.413780 8.380829 2.679550 8.437675 3.747902 2.794157 3.533679 2.193909 4.948350 4.911341 1.094156 5.986968 3.443604 5.548551 6.118967 2.165785 7.280623 3.923467 6.940110 3.449652 7.721158 4.351663 3.671289 2.462470 2.864892 3.497182 0.000000 2.803431 9.321313 3.974088 7.859975 2.431729 8.187233 2.691791 3.594678 4.869792 2.788670 5.852909 2.191602 3.268352 6.282791 1.094111 6.730672 3.443355 4.330326 7.440877 2.171496 7.829498 3.927200 8.162227 3.455096 4.168713 5.523496 4.766326 3.731180 2.491719 5.983001 0.000000 5.412354 6.085155 9.622223 6.079960 8.964893 5.369859 8.679909 3.250479 2.751970 4.331251 2.179300 5.195806 4.305650 3.430393 6.399860 1.097042 5.191279 4.400366 3.882125 7.370698 2.173056 6.372592 3.438397 7.390000 2.686220 2.616768 3.796410 4.127040 5.111703 4.355443 6.765700 0.000000 5.235401 6.869144 6.082421 6.464420 6.083827 6.134740 5.369324 3.376781 4.445896 2.749123 4.288554 2.177474 4.512352 4.732453 3.431815 4.384892 1.097119 5.191924 5.203377 3.881654 4.906651 2.175316 5.305842 3.438537 2.916574 5.221303 5.072633 2.529554 3.762691 5.127595 4.352462 4.530101 0.000000 3.066780 9.815733 6.328314 8.973503 5.606410 8.791342 5.477030 2.976051 4.099141 4.011181 5.182576 3.933229 2.151870 6.402201 4.099981 5.334046 4.433701 1.108175 7.494732 4.713696 6.624552 5.019185 7.621924 5.158323 2.701713 3.914632 4.717597 4.880316 4.498965 6.688287 4.237410 4.678956 4.799761 0.000000 3.237732 9.109149 7.960729 8.337138 7.003018 8.091361 7.000925 2.799214 3.216967 4.269349 4.307577 4.772841 2.182918 5.637671 5.246342 4.394002 5.335149 1.106052 6.729505 6.138318 5.749149 6.226630 6.809480 6.602166 2.622059 2.613051 3.907572 4.948994 4.701889 6.006087 5.261147 3.658172 5.407661 1.777560 0.000000 2.588513 10.352176 7.237393 9.263949 6.025892 9.232158 6.268209 3.541073 4.209222 4.684761 5.575242 4.976672 2.168469 6.746821 4.951557 5.963089 5.816616 1.100795 7.990284 5.762997 7.356054 6.526971 8.285170 6.515314 3.725994 3.772462 4.525615 5.619612 4.804684 6.862582 4.684077 5.362648 6.204162 1.795606 1.808325 0.000000 7.660786 4.846431 11.238338 5.773133 10.816693 4.662758 10.383607 5.325075 4.730859 5.936179 3.458218 6.720138 6.625377 3.924635 8.087947 2.177060 6.356289 6.855068 3.413607 8.954806 1.094712 7.454432 2.171609 8.708424 4.760590 4.845169 5.589629 5.309232 6.756441 5.018129 8.603051 2.499007 5.390185 7.014397 6.141912 7.848155 0.000000 6.678353 9.092154 4.839664 8.762436 5.773266 8.470321 4.660328 5.396756 6.725457 4.732386 6.751996 3.458799 6.081499 7.227140 3.928243 6.737055 2.178359 6.474757 7.642511 3.414506 7.195267 1.094816 7.646379 2.171186 4.872854 7.395096 7.322107 4.805358 5.567991 7.555222 5.021986 6.686363 2.502850 5.725050 6.887201 7.344051 7.479617 0.000000 8.492373 2.430493 11.961710 3.974934 11.418181 2.693527 11.050549 6.254055 5.477208 6.356369 3.956925 7.284816 7.715782 3.453695 8.670756 3.453943 7.009512 8.371709 2.171119 9.621529 2.198496 8.181065 1.092893 9.437692 6.032845 5.936861 5.962613 5.420178 6.964296 4.332121 9.123349 4.358912 6.023230 8.633259 7.841491 9.351337 2.536505 8.237551 0.000000 6.588950 10.982418 2.421738 10.223026 3.969524 10.188001 2.688390 6.233472 7.752203 5.477072 8.206474 3.955406 6.364670 8.713033 3.454379 8.473042 3.453402 6.735987 9.408131 2.171209 9.196921 2.197772 9.654720 1.092857 5.995537 8.378394 8.134470 5.942716 5.956754 8.798384 4.337750 8.349366 4.360041 5.930449 7.474888 7.308396 9.605531 2.536346 10.369498 0.000000 0.4004176 0.1009944 0.0933177 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= 261 261 261 261 261 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 15576 NPrTT= 80752 LenC2= 12827 LenP2D= 40318. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 7.40D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 261 261 261 261 261 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1140.76916396023 -1140.87633458036 -0.107170620135 -1134.56804847121 6.308286109151 -1141.04927580546 -6.481227334251 -1141.12801018285 -0.078734377388 -1141.29278994057 -0.164779757714 -1141.31361217531 -0.020822234740 -1141.33480103212 -0.021188856817 -1141.40651950007 -0.071718467951 -1141.41259847153 -0.006078971455 -1141.41322496399 -0.000626492465 -1141.41326371625 -0.000038752260 -1141.41330218964 -0.000038473384 -1141.41330843282 -0.000006243177 -1141.41346371451 -0.000155281690 -1141.41341017810 0.000053536404 -1141.41347447541 -0.000064297304 -1141.41347698060 -0.000002505195 -1141.41347798054 -0.000000999939 -1141.41347805392 -0.000000073378 -1141.41347808005 -0.000000026135 -1141.41347808128 -0.000000001232 -1141.41347808140 -0.000000000115 -1141.41347808151 -0.000000000115 -1141.41347808155 -0.000000000034 -1141.41347808 25 1.137763891466e+03 -6.535626042625e+03 2.320896270540e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=699679674. IVT= 243846 IEndB= 243846 NGot= 939524096 MDV= 250017495 LenX= 250017495 LenY= 249943070 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= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.78568785e-01 -6.38579795e-01 2.64338078e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.000516002 -0.033698760 -0.068730404 0.073395485 0.049742706 0.036981122 -0.069794269 0.046906261 0.045917226 -0.036633138 0.007116605 -0.088713325 -0.009045429 -0.058747629 -0.076267278 -0.030046132 -0.046779296 0.042905245 0.064715371 0.010054827 0.025338849 0.002690601 -0.005243978 0.005018809 0.004359205 -0.012468550 -0.010587800 0.007500949 0.008890086 -0.011927758 -0.003329984 -0.006088166 -0.005173911 0.004858324 0.000747512 -0.006718250 0.001610997 0.032465675 0.063197258 0.000458680 0.004950670 -0.008593911 -0.006486697 -0.003775740 -0.007415082 -0.002936636 -0.003448516 0.004604513 0.006145679 0.000705423 0.003238789 -0.018286566 -0.009035217 0.005014188 -0.003355096 -0.005021513 0.004951415 0.007598827 0.000994995 0.003313844 0.003049443 -0.000715238 0.010108092 0.001601173 0.005728221 0.008710358 0.011130529 0.009702516 0.001706520 -0.013549078 0.005162165 0.004041328 -0.001849933 -0.001227950 -0.005422872 -0.001412070 0.002993006 0.002196346 -0.001530112 0.002889871 0.004839847 -0.001892508 -0.002264480 0.003597737 -0.000740569 -0.002737532 0.004366225 0.001022466 -0.000125041 0.000886172 -0.000265083 0.001297212 0.000938781 -0.001723150 -0.003051977 0.001572092 0.003524394 0.000295605 0.000256085 0.001790677 0.004766503 0.002145284 0.005441394 -0.000289331 0.004906246 0.000789597 -0.001027233 -0.002439720 0.001104896 -0.000125571 0.002323034 0.000083404 0.001625057 0.001922611 -0.000650285 -0.000132796 -0.001562523 0.000138641 -0.001030404 -0.001445181 0.088713325 0.022431671 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1141.44686779167 -1141.44689608161 -0.000028289942 -1141.44689590919 0.000000172427 -1141.44689617187 -0.000000262681 -1141.44689621652 -0.000000044655 -1141.44689630871 -0.000000092187 -1141.44689631039 -0.000000001682 -1141.44689631051 -0.000000000121 -1141.44689631059 -0.000000000082 -1141.44689631060 -0.000000000010 -1141.44689631 10 1.136172437767e+03 -6.464370140569e+03 2.286520178576e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=699679674. IVT= 243846 IEndB= 243846 NGot= 939524096 MDV= 250017495 LenX= 250017495 LenY= 249943070 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= 37128 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.811801 -18.811788 -18.801830 -18.801470 -18.779107 -14.222331 -14.212149 -10.012981 -9.990772 -9.979785 -9.960669 -9.952493 -9.951336 -9.950950 -9.950776 -9.948756 -9.946709 -9.941932 -9.941828 -9.940593 -9.940268 -9.938132 -9.926066 -9.921398 -1.121177 -1.110933 -0.975397 -0.965942 -0.955502 -0.834860 -0.823449 -0.781143 -0.756944 -0.743868 -0.728926 -0.715634 -0.690258 -0.660725 -0.652720 -0.645131 -0.605547 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22.599905 22.609265 22.635172 22.652111 22.662793 22.671516 22.684057 22.740098 22.753935 31.332095 31.342705 41.437032 41.447209 41.535674 41.542436 41.552424 29.116133 29.117421 29.116723 29.116866 29.116663 22.046801 22.046811 15.956322 15.954285 15.954268 15.955270 15.954161 15.954369 15.953273 15.955583 15.955239 15.956907 15.954186 15.956324 15.954620 15.955452 15.953137 15.955734 15.954556 2.499021 2.498689 2.633357 2.820059 2.820686 1.552088 1.557072 1.530761 1.758856 1.747762 1.642854 1.597555 1.496699 1.840591 1.750721 1.845912 1.523907 1.490508 1.495096 1.954293 1.903224 1.599570 1.780660 1.452003 1.707751 1.689412 1.702043 1.715926 1.623197 1.676415 1.761690 1.960675 1.361185 1.607425 1.250886 1.641250 1.268297 1.186575 1.277436 1.459079 1.246375 1.461444 1.293131 1.230892 1.437330 1.203387 1.394395 1.564388 1.467726 1.347397 1.614899 2.297760 1.349118 2.305119 2.372193 1.387703 1.354705 2.380627 1.321289 2.589308 2.589522 2.285220 2.424729 2.432667 1.972140 1.518958 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2.478830 2.479147 2.472099 2.438595 2.265304 2.675761 2.650959 2.907804 2.797033 2.782157 2.819332 2.796977 2.926805 2.830266 2.899724 2.816935 2.817985 2.906766 3.000624 2.851957 3.101193 2.863716 2.859169 2.884991 2.720935 2.575690 2.790855 2.657917 2.679768 2.913085 2.740746 2.689462 2.727871 2.779751 2.761568 2.765171 3.843727 3.690038 3.058096 3.041571 3.009314 3.005416 4.836829 4.841352 5.193537 5.360091 5.360397 57.409949 57.406558 57.415426 57.411044 57.409446 57.410469 57.409818 57.400329 57.386474 57.396969 57.398241 57.380937 57.400047 57.396330 57.394000 57.384008 57.384582 80.066776 80.066794 105.851779 105.851773 105.842532 105.838567 105.838573 1.136172437767D+03 PT10851.300S 2018-02-19T17:59:05.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 O O O O O N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.157079 -0.180355 -0.181441 -0.179573 -0.177177 0.030768 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0.79376 0.80819 0.81850 0.82345 0.84706 0.86018 0.87412 0.89303 0.90052 0.91053 0.91255 0.92679 0.93606 0.94826 0.95474 0.97593 0.98847 1.02092 1.02570 1.04094 1.05682 1.06632 1.07402 1.09197 1.11930 1.13041 1.14358 1.15196 1.18286 1.20031 1.22841 1.23239 1.28113 1.30112 1.31836 1.36322 1.36600 1.39449 1.39553 1.44358 1.47567 1.53492 1.54469 1.70275 1.73309 1.74246 22.25791 22.30222 22.43385 22.50987 22.52346 22.52540 22.53159 22.58666 22.59991 22.60927 22.63517 22.65211 22.66279 22.67152 22.68406 22.74010 22.75394 31.33209 31.34271 41.43703 41.44721 41.53567 41.54244 41.55242 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 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0.13260 0.51579 0.23881 0.51137 0.25785 0.51066 0.23849 0.51224 0.25368 0.50768 0.23936 0.50628 0.19385 0.50383 0.17996 0.51479 0.24259 0.51473 0.24081 0.50058 0.24753 0.50584 0.26437 0.50461 0.23067 0.51380 0.24479 0.51416 0.24741 0.50604 0.20193 0.50647 0.20378 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 O O O O O N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.203213 -0.201295 -0.207876 -0.200284 -0.197547 0.019670 0.018025 -0.164755 -0.622031 -0.610740 0.554647 0.535823 0.221835 -0.539619 -0.532059 -0.394270 -0.414078 -0.784074 0.369204 0.371040 -0.197838 -0.193656 -0.375533 -0.376609 0.245399 0.230779 0.250854 0.234087 0.252959 0.299865 0.316210 0.242613 0.244455 0.251884 0.229790 0.264716 0.241409 0.238432 0.292028 0.289753 0.00000 1.41295593e+00 -1.20175674e+00 2.95876826e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.5914 -3.0546 7.5204 8.8761 -198.8642 -137.5918 -139.9698 -13.4259 2.9225 0.7066 -40.0556 21.2168 18.8388 -13.4259 2.9225 0.7066 151.3811 -22.8654 62.0995 -30.5799 -98.4696 153.9536 3.4238 3.0124 48.0717 27.7629 -13832.4757 -2215.1965 -1217.8576 -37.3291 268.3227 61.5102 -3.6807 203.7120 47.0436 -2428.2538 -2134.5169 -584.0060 155.1335 27.1913 -77.0575 0 -1141.4468963 5.39E-9 4.965E-6 -29.7803421,15.7741666,14.0061755,-9.9818348,2.1727932,0.5253063 C01 [X(C17H16N2O5)] 1.4129559 -1.2017567 2.9587683 @ -0.000001166 0.000001917 0.000007908 0.000002781 0.000000479 0.000001681 -0.000003123 0.000003434 0.000006492 -0.000000823 -0.000002842 0.000002172 0.000001219 0.000001222 0.000008673 -0.000004034 -0.000001226 -0.000010713 0.000002668 -0.000007030 -0.000014412 0.000017748 -0.000021213 0.000003185 0.000005677 0.000004429 0.000000372 -0.000007213 0.000003746 0.000000601 -0.000005693 0.000002380 -0.000007732 -0.000006869 -0.000002381 -0.000006840 -0.000000825 -0.000004279 -0.000006821 0.000004811 -0.000007946 0.000002279 0.000009466 0.000000454 0.000004529 -0.000000611 0.000005150 0.000004955 0.000004511 0.000004821 0.000000965 0.000004923 0.000011374 0.000019060 0.000002713 0.000002496 -0.000000202 -0.000005783 0.000000810 0.000001835 0.000000278 -0.000001076 -0.000000248 -0.000002530 0.000001531 -0.000000328 -0.000001502 0.000000253 -0.000003425 0.000002656 0.000000031 0.000000054 -0.000004845 0.000000003 -0.000001697 0.000001063 0.000002038 -0.000004528 -0.000004210 0.000004246 0.000002802 0.000001395 0.000000039 -0.000000752 0.000001987 0.000001658 -0.000001843 -0.000002254 -0.000001467 -0.000001942 -0.000003060 0.000000563 -0.000001149 0.000000560 0.000000577 0.000001528 0.000000883 0.000000195 -0.000001825 -0.000004066 -0.000002152 -0.000001329 -0.000005425 -0.000002438 -0.000001181 -0.000002730 -0.000006958 0.000000016 0.000001428 0.000002598 -0.000000316 -0.000000041 0.000001698 -0.000000881 0.000001156 0.000001615 -0.000001319 -0.000001122 0.000001250 0.000000377 312.19229999999976 AuxInfo=1/0/N:18,21,22,16,17,23,24,9,10,14,15,13,11,12,8,19,20,6,7,1,2,4,3,5/E:(2,3)(4,5)(6,7)(8,9)(10,11)(13,14)(16,17)(18,19)(21,22,23,24)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,20.1,21.1,22.1,23.1,24.1/rA:40O1O1O1O1O1NNCCCC3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s2s4;s3s5;;s8;s8;s9;s10;s1s8;s11;s12;s11;s12;s13;s6s14;s7s15;s16;s17;s19s21;s20s22;s8;s9;s9;s10;s10;s14;s15;s16;s17;s18;s18;s18;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000260428 EM64L-G09RevD.01 19-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C17H16N2O5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 312.19229999999976 0 1 AuxInfo=1/0/N:18,21,22,16,17,23,24,9,10,14,15,13,11,12,8,19,20,6,7,1,2,4,3,5/E:(2,3)(4,5)(6,7)(8,9)(10,11)(13,14)(16,17)(18,19)(21,22,23,24)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,20.1,21.1,22.1,23.1,24.1/rA:40O1O1O1O1O1NNCCCC3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s2s4;s3s5;;s8;s8;s9;s10;s1s8;s11;s12;s11;s12;s13;s6s14;s7s15;s16;s17;s19s21;s20s22;s8;s9;s9;s10;s10;s14;s15;s16;s17;s18;s18;s18;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14110.inp" -scrdir="/scratch/" chk=000260428-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 000260428 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 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000101 0.000026 0.063741 0.016272 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.600107e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1900.2306329687 272 640 272 86 86 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 312.19229999999976 AuxInfo=1/0/N:18,21,22,16,17,23,24,9,10,14,15,13,11,12,8,19,20,6,7,1,2,4,3,5/E:(2,3)(4,5)(6,7)(8,9)(10,11)(13,14)(16,17)(18,19)(21,22,23,24)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,20.1,21.1,22.1,23.1,24.1/rA:40O1O1O1O1O1NNCCCC3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s2s4;s3s5;;s8;s8;s9;s10;s1s8;s11;s12;s11;s12;s13;s6s14;s7s15;s16;s17;s19s21;s20s22;s8;s9;s9;s10;s10;s14;s15;s16;s17;s18;s18;s18;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.933849 0.000000 6.395338 12.348883 0.000000 7.463532 2.280317 11.199386 0.000000 4.735042 11.601820 2.279708 10.136673 0.000000 7.711104 1.290530 11.394953 1.290827 10.506531 0.000000 5.175281 11.373657 1.291889 10.116313 1.290034 10.360096 0.000000 2.440138 7.030343 6.933465 6.012790 5.885896 5.925844 5.820623 0.000000 3.181816 6.185727 8.442827 5.152714 7.236886 5.048187 7.288142 1.572245 0.000000 2.891346 6.723148 6.187643 5.515370 5.162765 5.609594 5.051161 1.554863 2.586036 0.000000 4.618194 4.821214 9.235071 4.185418 8.250165 3.792859 8.144047 2.578246 1.520311 3.170714 0.000000 3.479201 7.752575 4.820489 6.702601 4.191855 6.746289 3.793459 2.561813 3.943276 1.521760 4.471275 0.000000 1.259239 8.461212 6.588966 7.270752 5.292576 7.307361 5.450551 1.544808 2.509499 2.557351 3.883130 3.163716 0.000000 5.372174 3.650466 9.734601 2.771693 8.697575 2.493869 8.625742 3.554431 2.554843 3.597390 1.413959 4.942147 4.879789 0.000000 3.386592 9.014162 3.652095 7.771437 2.776761 7.961519 2.495161 3.463182 4.885689 2.556401 5.669686 1.415530 3.463203 6.135873 0.000000 5.540986 5.012615 9.762091 5.005906 9.035280 4.272896 8.775127 3.292461 2.554538 4.073013 1.421730 5.097086 4.573266 2.436758 6.381158 0.000000 4.746282 7.703567 5.009610 7.037916 5.009939 6.872530 4.272316 3.354705 4.672709 2.554765 4.843215 1.421240 4.183925 5.322351 2.439337 5.126938 0.000000 2.435772 9.448106 6.995695 8.483936 5.947586 8.367342 6.013225 2.615566 3.428124 3.859648 4.686015 4.175807 1.519659 5.902437 4.403229 4.997223 4.902226 0.000000 6.734973 2.382708 10.663253 2.383483 9.812581 1.487762 9.626314 4.748333 3.843094 4.708430 2.439598 5.881137 6.163261 1.411433 7.168090 2.785154 5.983071 7.087011 0.000000 4.599177 10.043842 2.383350 8.936237 2.384536 9.071895 1.487718 4.674593 6.170789 3.842848 6.874420 2.438010 4.615444 7.364380 1.411049 7.429082 2.784614 5.268978 8.291113 0.000000 6.879923 4.183123 10.695995 4.799881 10.118795 3.778145 9.767679 4.572493 3.860298 5.092159 2.470440 6.023134 5.937660 2.829988 7.387806 1.412542 5.824011 6.370595 2.416839 8.357612 0.000000 5.680549 8.907216 4.177903 8.322460 4.801203 8.152442 3.776371 4.612641 6.018909 3.861636 6.230129 2.470740 5.188588 6.720522 2.833494 6.407354 1.413388 5.702677 7.312210 2.417470 7.038666 0.000000 7.414781 2.773533 11.133540 3.651361 10.491507 2.494927 10.176997 5.195379 4.384671 5.377618 2.864472 6.387501 6.640103 2.474148 7.757335 2.449677 6.234165 7.318162 1.410197 8.769728 1.410780 7.480502 0.000000 5.634827 10.027235 2.769060 9.209944 3.650485 9.187180 2.492686 5.176043 6.680784 4.384600 7.143983 2.863027 5.385545 7.646287 2.475828 7.472566 2.448708 5.878550 8.385872 1.411114 8.238644 1.409849 8.681708 0.000000 3.295957 7.149485 7.002352 6.467569 6.287606 6.171101 6.017758 1.108331 2.188054 2.194816 2.752960 2.740417 2.170733 3.899538 3.782455 2.963079 3.068577 2.650208 4.873523 4.767044 4.185319 4.246541 5.022929 4.989704 0.000000 3.400197 6.870199 9.007375 5.976314 7.784315 5.792029 7.873365 2.194550 1.107827 3.525189 2.156819 4.746331 2.626568 3.342698 5.588086 2.759046 5.438881 3.097549 4.517371 6.822723 4.124002 6.714780 4.861641 7.339536 2.565916 0.000000 2.999129 6.260509 8.584673 4.864038 7.141853 5.029811 7.361713 2.183428 1.105332 2.757087 2.173128 4.227613 2.779333 2.666524 4.991580 3.454040 5.178177 3.938465 4.067154 6.365841 4.632143 6.524780 4.895345 7.051098 3.086374 1.778830 0.000000 3.895666 5.687522 6.914729 4.596900 6.046674 4.619614 5.842335 2.175734 2.712528 1.105581 2.733892 2.160375 3.492598 2.850853 3.384897 3.626748 2.717160 4.725925 3.789895 4.548572 4.414435 4.099514 4.498991 4.866372 2.593069 3.770522 2.920062 0.000000 2.532126 7.020440 6.277727 5.488401 4.901003 5.824116 5.050247 2.162999 2.865867 1.105169 3.659447 2.168130 2.695481 3.874252 2.681469 4.791041 3.432838 4.178251 5.098705 4.074229 5.832613 4.615959 5.979165 4.889523 3.082419 3.790247 2.595667 1.787988 0.000000 5.145090 3.961097 9.599188 2.413780 8.380829 2.679549 8.437675 3.747902 2.794157 3.533680 2.193909 4.948350 4.911341 1.094155 5.986968 3.443604 5.548551 6.118967 2.165784 7.280623 3.923467 6.940111 3.449652 7.721159 4.351663 3.671290 2.462470 2.864893 3.497182 0.000000 2.803431 9.321313 3.974088 7.859975 2.431729 8.187232 2.691791 3.594677 4.869792 2.788669 5.852908 2.191602 3.268352 6.282791 1.094111 6.730672 3.443355 4.330326 7.440876 2.171496 7.829498 3.927200 8.162226 3.455096 4.168713 5.523496 4.766326 3.731180 2.491719 5.983001 0.000000 5.412354 6.085155 9.622223 6.079960 8.964894 5.369859 8.679910 3.250479 2.751970 4.331252 2.179301 5.195807 4.305650 3.430394 6.399860 1.097043 5.191279 4.400366 3.882125 7.370698 2.173056 6.372592 3.438397 7.390000 2.686221 2.616768 3.796411 4.127041 5.111704 4.355444 6.765700 0.000000 5.235400 6.869144 6.082421 6.464420 6.083827 6.134740 5.369324 3.376781 4.445896 2.749122 4.288554 2.177473 4.512352 4.732453 3.431815 4.384892 1.097119 5.191923 5.203377 3.881655 4.906651 2.175316 5.305842 3.438537 2.916573 5.221303 5.072633 2.529554 3.762691 5.127595 4.352462 4.530102 0.000000 3.066780 9.815733 6.328314 8.973504 5.606410 8.791342 5.477030 2.976052 4.099140 4.011181 5.182576 3.933229 2.151871 6.402201 4.099981 5.334047 4.433700 1.108175 7.494732 4.713696 6.624552 5.019185 7.621924 5.158323 2.701713 3.914632 4.717597 4.880316 4.498965 6.688288 4.237410 4.678956 4.799761 0.000000 3.237733 9.109149 7.960729 8.337138 7.003019 8.091360 7.000925 2.799215 3.216966 4.269349 4.307577 4.772841 2.182919 5.637671 5.246341 4.394002 5.335150 1.106052 6.729504 6.138318 5.749149 6.226630 6.809480 6.602166 2.622059 2.613051 3.907572 4.948994 4.701889 6.006088 5.261148 3.658172 5.407661 1.777560 0.000000 2.588513 10.352177 7.237393 9.263949 6.025893 9.232157 6.268209 3.541074 4.209222 4.684761 5.575242 4.976673 2.168469 6.746822 4.951557 5.963089 5.816617 1.100796 7.990284 5.762997 7.356054 6.526972 8.285171 6.515315 3.725994 3.772463 4.525615 5.619612 4.804684 6.862582 4.684078 5.362649 6.204162 1.795607 1.808326 0.000000 7.660786 4.846430 11.238338 5.773133 10.816693 4.662758 10.383607 5.325076 4.730860 5.936180 3.458219 6.720139 6.625377 3.924635 8.087946 2.177060 6.356290 6.855068 3.413607 8.954807 1.094712 7.454432 2.171609 8.708424 4.760591 4.845169 5.589630 5.309232 6.756442 5.018129 8.603051 2.499007 5.390185 7.014398 6.141912 7.848156 0.000000 6.678352 9.092154 4.839663 8.762436 5.773266 8.470320 4.660327 5.396756 6.725457 4.732385 6.751996 3.458799 6.081499 7.227140 3.928242 6.737055 2.178358 6.474757 7.642511 3.414506 7.195267 1.094816 7.646379 2.171185 4.872854 7.395096 7.322107 4.805358 5.567991 7.555222 5.021986 6.686364 2.502850 5.725050 6.887201 7.344051 7.479618 0.000000 8.492373 2.430493 11.961710 3.974935 11.418181 2.693527 11.050549 6.254055 5.477209 6.356369 3.956925 7.284816 7.715782 3.453695 8.670756 3.453942 7.009513 8.371708 2.171119 9.621530 2.198496 8.181065 1.092894 9.437691 6.032845 5.936861 5.962614 5.420178 6.964296 4.332121 9.123349 4.358912 6.023230 8.633259 7.841491 9.351337 2.536505 8.237551 0.000000 6.588949 10.982418 2.421737 10.223026 3.969524 10.188001 2.688390 6.233471 7.752203 5.477072 8.206473 3.955406 6.364670 8.713033 3.454379 8.473042 3.453402 6.735987 9.408131 2.171209 9.196921 2.197771 9.654720 1.092857 5.995536 8.378394 8.134469 5.942716 5.956754 8.798384 4.337749 8.349366 4.360040 5.930449 7.474887 7.308395 9.605531 2.536345 10.369498 0.000000 C17H16N2O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 312.19229999999976 AuxInfo=1/0/N:18,21,22,16,17,23,24,9,10,14,15,13,11,12,8,19,20,6,7,1,2,4,3,5/E:(2,3)(4,5)(6,7)(8,9)(10,11)(13,14)(16,17)(18,19)(21,22,23,24)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,20.1,21.1,22.1,23.1,24.1/rA:40O1O1O1O1O1NNCCCC3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s2s4;s3s5;;s8;s8;s9;s10;s1s8;s11;s12;s11;s12;s13;s6s14;s7s15;s16;s17;s19s21;s20s22;s8;s9;s9;s10;s10;s14;s15;s16;s17;s18;s18;s18;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4004176 0.1009944 0.0933177 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= 15576 NPrTT= 80752 LenC2= 12827 LenP2D= 40318. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 7.40D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 261 261 261 261 261 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1140.76939287411 -1140.88056666996 -0.111173795850 -1134.65573780437 6.224828865595 -1141.00271280477 -6.346975000400 -1139.18212035394 1.820592450823 -1141.33229809777 -2.150177743824 -1140.63999186533 0.692306232440 -1141.34995478111 -0.709962915786 -1141.33046594816 0.019488832959 -1141.44455066643 -0.114084718271 -1141.44565007149 -0.001099405064 -1141.44658622746 -0.000936155971 -1141.44665747646 -0.000071248995 -1141.44668148260 -0.000024006142 -1141.44688574379 -0.000204261190 -1141.44688328910 0.000002454691 -1141.44688610754 -0.000002818445 -1141.44688496428 0.000001143262 -1141.44688658416 -0.000001619883 -1141.44688674917 -0.000000165009 -1141.44688675308 -0.000000003905 -1141.44688675308 -0.000000000002 -1141.44688675339 -0.000000000312 -1141.44688675340 -0.000000000010 -1141.44688675 24 1.136172516927e+03 -6.464370111111e+03 2.286520074462e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=699680122. IVT= 244294 IEndB= 244294 NGot= 939524096 MDV= 250017047 LenX= 250017047 LenY= 249942622 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= 37128 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= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523420 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=699447776. 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= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.60D-14 1.00D-09 XBig12= 5.92D+02 1.06D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.60D-14 1.00D-09 XBig12= 5.93D+02 7.19D+00. 120 vectors produced by pass 2 Test12= 1.60D-14 1.00D-09 XBig12= 1.33D+00 1.02D-01. 120 vectors produced by pass 3 Test12= 1.60D-14 1.00D-09 XBig12= 1.50D-03 4.35D-03. 98 vectors produced by pass 4 Test12= 1.60D-14 1.00D-09 XBig12= 2.51D-07 3.79D-05. 18 vectors produced by pass 5 Test12= 1.60D-14 1.00D-09 XBig12= 2.10D-11 5.48D-07. 3 vectors produced by pass 6 Test12= 1.60D-14 1.00D-09 XBig12= 5.74D-15 1.37D-08. InvSVY: IOpt=1 It= 1 EMax= 4.97D-14 Solved reduced A of dimension 599 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 218.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 278.019 27.437 174.914 -16.024 -9.031 203.408 499.864 66.063 328.174 -61.019 -62.032 523.746 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4364.100S 2018-02-19T18:17:30.000+01:00 -18.81180 -18.81179 -18.80183 -18.80147 -18.77911 -14.22233 -14.21215 -10.01298 -9.99077 -9.97979 -9.96066 -9.95249 -9.95133 -9.95095 -9.95077 -9.94876 -9.94671 -9.94194 -9.94182 -9.94060 -9.94027 -9.93813 -9.92607 -9.92140 -1.12118 -1.11093 -0.97540 -0.96594 -0.95550 -0.83486 -0.82345 -0.78114 -0.75695 -0.74387 -0.72893 -0.71563 -0.69026 -0.66073 -0.65272 -0.64513 -0.60555 -0.58018 -0.57002 -0.54265 -0.53704 -0.50941 -0.50177 -0.49199 -0.47991 -0.47336 -0.46987 -0.46954 -0.46390 -0.46039 -0.44876 -0.44116 -0.43480 -0.42918 -0.42489 -0.42227 -0.41489 -0.40267 -0.39956 -0.38272 -0.38059 -0.37132 -0.36592 -0.35995 -0.35342 -0.35239 -0.34327 -0.33569 -0.33251 -0.32686 -0.31826 -0.28086 -0.27399 -0.27078 -0.26766 -0.26654 -0.26260 -0.25771 -0.25127 -0.24956 -0.23930 -0.22249 -0.15024 -0.13996 -0.09178 -0.07808 -0.06964 -0.06270 -0.05347 0.03883 0.04836 0.05097 0.05600 0.06604 0.07249 0.07823 0.08056 0.09235 0.09850 0.10353 0.10975 0.11438 0.11614 0.11711 0.12428 0.12906 0.13965 0.14052 0.14441 0.15017 0.15260 0.15379 0.16309 0.16452 0.17327 0.17957 0.18202 0.19380 0.20266 0.20770 0.20937 0.21242 0.22473 0.23154 0.23845 0.24385 0.24879 0.25280 0.25876 0.26457 0.27115 0.28353 0.28906 0.29648 0.29910 0.30224 0.30687 0.31539 0.31602 0.32212 0.32562 0.32912 0.33254 0.33434 0.34887 0.35505 0.35625 0.36023 0.36167 0.37141 0.37237 0.37401 0.38185 0.38583 0.39059 0.39329 0.39872 0.41757 0.43478 0.44362 0.44706 0.45819 0.46152 0.47466 0.48101 0.48345 0.49442 0.49972 0.51122 0.51735 0.52335 0.53360 0.53803 0.54277 0.55688 0.56881 0.57607 0.58275 0.59080 0.59464 0.60410 0.61376 0.62360 0.63040 0.63227 0.64171 0.65749 0.66508 0.67192 0.68667 0.70013 0.70407 0.72203 0.72563 0.73256 0.74248 0.74739 0.76005 0.79376 0.80819 0.81850 0.82345 0.84706 0.86018 0.87412 0.89303 0.90051 0.91053 0.91254 0.92679 0.93606 0.94825 0.95474 0.97592 0.98848 1.02092 1.02569 1.04093 1.05681 1.06630 1.07401 1.09197 1.11931 1.13040 1.14357 1.15196 1.18285 1.20030 1.22840 1.23238 1.28112 1.30112 1.31836 1.36321 1.36600 1.39449 1.39553 1.44358 1.47567 1.53492 1.54470 1.70274 1.73308 1.74245 22.25792 22.30221 22.43385 22.50987 22.52346 22.52540 22.53159 22.58666 22.59991 22.60927 22.63517 22.65211 22.66279 22.67152 22.68406 22.74010 22.75393 31.33209 31.34270 41.43703 41.44721 41.53567 41.54243 41.55242 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 O O O O O N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.203226 -0.201299 -0.207869 -0.200275 -0.197537 0.019677 0.018033 -0.164645 -0.621962 -0.610928 0.554735 0.535914 0.221888 -0.539659 -0.532072 -0.394281 -0.414154 -0.784110 0.369151 0.371015 -0.197833 -0.193653 -0.375497 -0.376586 0.245374 0.230744 0.250817 0.234087 0.252996 0.299869 0.316225 0.242606 0.244469 0.251884 0.229789 0.264721 0.241398 0.238428 0.292014 0.289749 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O O O O N N C C C C C C C C C C C C C C C C C -0.203226 -0.201299 -0.207869 -0.200275 -0.197537 0.019677 0.018033 0.080730 -0.140401 -0.123844 0.554735 0.535914 0.221888 -0.239790 -0.215848 -0.151675 -0.169685 -0.037715 0.369151 0.371015 0.043566 0.044775 -0.083482 -0.086838 0.00000 -1.35366363e+00 1.30799859e+00 2.94145103e+00 2.78018823e+02 2.74365598e+01 1.74914489e+02 -1.60240067e+01 -9.03143644e+00 2.03408262e+02 -10.0910 -5.7888 -0.0009 -0.0008 -0.0007 3.9035 12.0577 13.8764 22.2328 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.5791 13.8392 22.2322 29.8355 39.4103 48.1655 52.3760 71.5666 86.4257 129.1456 139.7204 152.1647 166.5410 172.8761 197.8925 221.0216 239.2551 258.2157 324.3869 344.9810 360.9217 385.5543 386.7065 405.6647 425.6962 429.4053 482.4115 499.6793 520.4488 524.8792 551.1255 575.6407 602.0204 608.7312 657.4782 658.3862 685.2570 696.2190 702.1729 706.9945 747.6606 758.7360 778.0494 818.7244 821.0077 852.7517 879.8259 900.2297 930.7621 937.8453 944.1005 953.6577 960.4057 976.9096 988.9664 989.4036 991.4902 1000.0366 1000.2931 1027.0590 1064.5516 1082.3621 1088.0632 1089.6900 1092.6728 1156.6713 1166.2585 1175.2083 1176.9415 1204.1781 1208.7769 1210.7895 1226.6781 1229.1857 1268.2661 1293.9214 1301.2173 1305.7089 1316.4668 1341.4491 1368.9608 1372.6586 1373.7697 1397.0944 1397.5792 1435.0894 1436.6402 1440.3385 1451.8121 1468.3652 1473.4607 1478.2421 1479.1272 1588.1281 1588.4908 1615.8534 1616.1343 1633.3209 2976.4944 2988.9007 2992.0936 3003.6246 3056.0980 3058.6558 3066.5328 3123.1265 3125.8974 3126.0008 3156.6710 3158.0411 3166.6489 3171.6033 3187.4989 3187.6612 6.9451 7.4172 5.9078 4.5918 5.2354 13.1134 10.7862 6.7461 4.9006 1.3041 2.7215 6.1947 5.4280 5.1791 5.1294 4.8672 4.1964 3.9578 4.7203 3.0250 2.5288 6.8269 6.1367 3.2118 3.3218 3.3831 4.5307 4.8335 5.9278 5.3892 4.3027 3.8477 4.1381 3.9192 7.5056 7.1537 3.4027 2.2258 3.1278 6.4434 6.1028 7.1680 2.9768 1.6065 1.5505 2.0696 3.8059 3.3915 1.5086 1.5427 1.6734 1.4103 1.4325 2.3678 5.1278 6.0710 2.4380 1.3574 1.3562 2.2857 2.6107 1.5568 2.0539 1.5718 2.0932 1.1511 1.7595 1.1368 1.1356 2.1613 4.4691 2.3340 3.7911 3.6656 1.3014 1.3988 1.3217 1.2862 1.3875 1.5402 1.2521 10.6706 10.9022 5.8749 6.3612 2.6931 2.6669 1.0721 1.0576 1.1554 1.2263 2.3632 2.3806 6.4922 6.4936 7.0068 6.9711 7.7441 1.0388 1.0625 1.0813 1.0603 1.1005 1.0955 1.1022 1.0999 1.0893 1.0893 1.0933 1.0931 1.0924 1.0928 1.0961 1.0962 0.0005 0.0008 0.0017 0.0024 0.0048 0.0179 0.0174 0.0204 0.0216 0.0128 0.0313 0.0845 0.0887 0.0912 0.1184 0.1401 0.1415 0.1555 0.2926 0.2121 0.1941 0.5979 0.5407 0.3114 0.3547 0.3675 0.6212 0.7110 0.9460 0.8748 0.7700 0.7512 0.8836 0.8557 1.9116 1.8270 0.9414 0.6357 0.9086 1.8976 2.0100 2.4312 1.0617 0.6345 0.6158 0.8867 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