Gaussian 09 GINC-KIMIK2022 CBGUSER 000233989 EM64L-G09RevD.01 18-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 314.1849999999998 0 1 AuxInfo=1/0/N:22,23,19,15,16,24,20,21,17,18,9,14,13,12,10,11,8,7,6,5,3,4,1,2/E:(1,2)(4,5)(7,8)(9,10)(15,16)(21,22)(23,24)/CRV:6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1,21.1,22.1/rA:45OOO1O1O1O1NCCC3C3C3C3C3CCC3C3CC3C3CCC3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s8;s1s3s8;s2s4s8;s5s9;s12;s6s7;s1;s2;s13;s13;s14;s17;s18;s15;s16;s20s21;s9;s9;s7;s15;s15;s16;s16;s17;s18;s19;s19;s19;s20;s21;s22;s22;s22;s23;s23;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28975.inp" -scrdir="/scratch/" chk=000233989.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 000233989 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 16 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 1 2 2 3 4 5 6 7 7 7 8 8 8 9 9 9 12 13 13 14 15 15 15 16 16 16 17 17 18 18 19 19 19 20 20 21 21 22 22 22 23 23 23 24 10 15 11 16 10 11 12 14 8 14 27 9 10 11 12 25 26 13 17 18 19 22 28 29 23 30 31 20 32 21 33 34 35 36 24 37 24 38 39 40 41 42 43 44 45 1.363 1.4711 1.3623 1.4698 1.2043 1.2047 1.2118 1.2197 1.4729 1.4046 1.0263 1.5343 1.5554 1.5625 1.5156 1.1182 1.1221 1.4945 1.403 1.4015 1.4998 1.5116 1.1049 1.1054 1.5123 1.1042 1.1057 1.397 1.0916 1.3973 1.0977 1.0995 1.1034 1.0994 1.3992 1.0886 1.3989 1.089 1.0967 1.0986 1.1011 1.1005 1.0966 1.099 1.0895 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 10 11 8 8 14 7 7 7 9 9 10 8 8 8 12 12 25 1 1 3 2 2 4 5 5 9 12 12 17 6 6 7 1 1 1 22 22 28 2 2 2 23 23 30 13 13 20 13 13 21 14 14 14 34 34 35 17 17 24 18 18 24 15 15 15 39 39 40 16 16 16 42 42 43 20 20 21 1 2 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 15 16 14 27 27 9 10 11 10 11 11 12 25 26 25 26 26 3 8 8 4 8 8 9 13 13 17 18 18 7 19 19 22 28 29 28 29 29 23 30 31 30 31 31 20 32 32 21 33 33 34 35 36 35 36 36 24 37 37 24 38 38 39 40 41 40 41 41 42 43 44 43 44 44 21 45 45 117.9466 117.977 123.6226 115.65 120.7082 112.7912 111.4399 107.1886 108.5357 110.8508 105.8182 114.5475 109.6123 108.4591 108.6261 111.0488 104.0219 124.0006 110.3745 125.5956 123.8518 109.6394 126.5088 122.3333 121.9887 115.6434 118.7287 121.0977 120.1535 121.7193 124.2035 114.077 109.5887 108.1466 100.2569 113.2053 113.72 111.0114 109.6395 108.3887 100.2927 113.0712 113.5521 111.0323 119.8554 119.7101 120.4336 119.755 120.216 120.0249 112.4197 109.8971 112.5283 106.8794 107.835 106.9793 119.9765 119.9448 120.0778 120.1059 119.7901 120.104 111.4898 111.7122 111.3319 107.7214 107.3989 106.9467 111.4072 111.518 111.5704 107.4613 106.9643 107.683 120.1435 119.9135 119.9426 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 15 15 10 10 10 16 16 11 11 11 14 14 14 27 27 27 8 8 27 27 7 7 7 10 10 10 11 11 11 7 7 9 9 11 11 7 7 9 9 10 10 8 8 25 25 26 26 5 5 9 9 12 12 18 18 12 12 17 17 6 6 6 7 7 7 1 1 1 28 28 28 29 29 29 2 2 2 30 30 30 31 31 31 13 13 32 32 13 13 33 33 17 17 37 37 18 18 38 38 1 1 1 1 1 2 2 2 2 2 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 10 10 15 15 15 11 11 16 16 16 8 8 8 8 8 8 14 14 14 14 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 17 17 17 17 18 18 18 18 19 19 19 19 19 19 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 20 20 20 20 21 21 21 21 24 24 24 24 24 24 24 24 3 8 22 28 29 4 8 23 30 31 9 10 11 9 10 11 6 19 6 19 12 25 26 12 25 26 12 25 26 1 3 1 3 1 3 2 4 2 4 2 4 5 13 5 13 5 13 17 18 17 18 20 32 20 32 21 33 21 33 34 35 36 34 35 36 39 40 41 39 40 41 39 40 41 42 43 44 42 43 44 42 43 44 24 37 24 37 24 38 24 38 21 45 21 45 20 45 20 45 -3.6282 178.2472 77.9056 -45.9263 -162.2062 1.2525 -178.7528 77.1246 -46.731 -163.1392 -44.4726 -166.8475 77.8108 137.1131 14.7382 -100.6036 1.0588 -179.0899 179.3963 -0.7524 -56.9654 -179.343 67.6958 67.025 -55.3526 -168.3137 -177.1673 60.4551 -52.506 -9.9187 171.9934 -134.7114 47.2007 106.2644 -71.8235 -135.1272 44.8673 -11.6422 168.3523 105.8399 -74.1656 -30.2522 151.8485 92.659 -85.2403 -153.533 28.5677 -42.7873 135.5841 135.1199 -46.5087 179.5807 -0.0875 1.1935 -178.4747 -179.0617 0.2022 -0.7133 178.5505 -118.5461 0.3594 119.4604 61.6068 -179.4877 -60.3867 169.8243 49.2349 -70.2583 -69.3623 170.0483 50.555 58.5519 -62.0375 178.4693 -70.7397 169.1932 48.7314 50.3291 -69.7381 169.8001 178.0061 57.939 -62.5228 -0.8086 179.5375 178.8572 -0.7967 -0.1499 179.8275 -179.4152 0.5623 -0.0521 -179.8412 179.6013 -0.1878 0.5339 -179.677 -179.4434 0.3456 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 231 270 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 45 45 45 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= 17391 NPrTT= 88977 LenC2= 15012 LenP2D= 46331. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 9.25D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 Using GEDIIS/GDIIS optimizer. local minimum Step number 27 out of a maximum of 231 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00037 0.00250 0.00292 0.00423 0.00486 0.00575 0.00608 0.00695 0.00761 0.00936 0.01188 0.01485 0.01696 0.01998 0.02068 0.02083 0.02096 0.02101 0.02109 0.02111 0.02116 0.02117 0.02235 0.02333 0.03306 0.03689 0.04107 0.04348 0.04500 0.05125 0.05150 0.05464 0.05533 0.05606 0.05670 0.05694 0.05842 0.05881 0.06009 0.06106 0.06918 0.07643 0.08344 0.09203 0.11622 0.11657 0.12782 0.13746 0.13774 0.15178 0.15836 0.15872 0.15929 0.15964 0.15997 0.16000 0.16001 0.16003 0.16010 0.16018 0.16030 0.16039 0.16153 0.16348 0.16626 0.18186 0.21987 0.22000 0.22073 0.22117 0.22700 0.23490 0.23886 0.24087 0.24560 0.24777 0.24987 0.25023 0.25222 0.25284 0.25624 0.26134 0.26600 0.27237 0.28436 0.29835 0.30913 0.31125 0.31197 0.31628 0.32155 0.32204 0.32967 0.33066 0.33155 0.33171 0.33221 0.33327 0.33515 0.33573 0.33666 0.33700 0.33774 0.33804 0.33842 0.34055 0.34073 0.34623 0.34685 0.34878 0.34926 0.34970 0.35682 0.37182 0.37637 0.41657 0.42008 0.43380 0.44893 0.45010 0.45650 0.45804 0.46389 0.52251 0.52688 0.79474 0.95897 0.99821 1.02624 RFO step: Lambda=-1.18227653D-08. 1 2 3 0.00089459 0.00000120 0.00000000 0.00000116 0.00000006 0.00000006 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 2.61862 2.83214 2.61396 2.83423 2.36002 2.35783 2.40009 2.40779 2.77038 2.60670 1.93076 2.92679 2.93515 2.96564 2.88242 2.08814 2.08630 2.83133 2.68744 2.68658 2.87553 2.89120 2.08559 2.08141 2.89236 2.08588 2.08117 2.66034 2.06939 2.66644 2.06863 2.08751 2.08336 2.08485 2.67708 2.07003 2.67299 2.06983 2.08990 2.08500 2.08348 2.08351 2.08985 2.08510 2.07080 2.03115 2.02784 2.11622 2.03293 2.12704 1.95375 1.92682 1.89145 1.90532 1.94982 1.83304 1.95385 1.90518 1.87696 1.90381 1.94920 1.87265 2.17634 1.95246 2.15223 2.17642 1.94502 2.15981 2.10397 2.10724 2.07176 2.06608 2.13682 2.08028 2.12138 2.13881 2.02294 1.92981 1.88455 1.80482 1.95203 1.96173 1.92405 1.93009 1.88768 1.80223 1.95138 1.96058 1.92510 2.10298 2.06073 2.11948 2.09894 2.10163 2.08262 1.90061 1.90565 1.97575 1.87562 1.89745 1.90615 2.09401 2.09505 2.09412 2.09649 2.09241 2.09428 1.91111 1.93693 1.93376 1.89081 1.88857 1.90150 1.93374 1.91206 1.93544 1.88834 1.90181 1.89133 2.09366 2.09538 2.09414 -0.05568 -3.12867 1.49793 -0.64279 -2.68175 0.00453 -3.07225 1.45723 -0.68491 -2.72515 -1.17700 2.97980 0.98111 2.08914 -0.03725 -2.03594 0.05468 -3.07616 3.06497 -0.06587 -1.13050 3.04309 1.01681 1.00817 -1.10142 -3.12770 3.02776 0.91816 -1.10812 -0.25431 2.95478 -2.40905 0.80004 1.78101 -1.29309 -2.56014 0.64553 -0.39967 2.80600 1.66361 -1.41390 -0.19459 2.96906 1.91580 -1.20374 -2.30044 0.86320 -0.00196 -3.14071 3.11755 -0.02121 -3.14128 0.00008 -0.00244 3.13893 3.13942 -0.00418 0.00069 3.14028 -1.22316 0.82000 2.94736 1.90756 -2.33246 -0.20510 3.05636 0.96982 -1.14504 -1.12599 3.07066 0.95580 1.04929 -1.03725 3.13107 -1.15572 3.04536 0.95851 0.94885 -1.13325 3.06308 3.12412 1.04202 -1.04483 0.00178 -3.13997 -3.13958 0.00186 0.00170 3.14028 -3.13790 0.00068 0.00064 -3.14053 -3.14080 0.00121 -0.00238 3.13880 -3.14095 0.00022 0.00003 0.00001 0.00003 0.00002 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -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 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0.00012 0.00002 0.00014 0.00002 0.00014 -0.00030 -0.00021 -0.00024 -0.00015 -0.00028 -0.00019 0.00001 0.00003 -0.00004 -0.00002 0.00004 0.00005 0.00002 0.00003 0.00000 0.00002 0.00004 0.00004 0.00003 0.00002 -0.00005 -0.00005 -0.00003 -0.00003 -0.00075 -0.00073 -0.00071 -0.00099 -0.00097 -0.00095 0.00018 0.00016 0.00016 0.00020 0.00019 0.00018 0.00018 0.00017 0.00016 0.00017 0.00021 0.00023 0.00023 0.00027 0.00030 0.00018 0.00021 0.00024 0.00000 -0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00002 0.00002 0.00000 0.00003 0.00001 0.00006 0.00000 0.00005 0.00003 -0.00002 -0.00001 0.00000 -0.00003 -0.00003 0.00005 0.00001 -0.00002 0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00003 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00001 0.00000 -0.00003 0.00001 -0.00002 0.00005 -0.00004 0.00003 -0.00004 -0.00003 -0.00003 -0.00002 -0.00001 0.00004 0.00006 -0.00001 -0.00005 0.00005 -0.00004 0.00003 0.00001 -0.00004 0.00000 0.00004 -0.00002 0.00004 -0.00002 -0.00001 0.00008 -0.00007 0.00002 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00008 0.00000 -0.00001 -0.00001 -0.00005 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00010 0.00001 -0.00013 0.00012 -0.00005 -0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00002 -0.00007 0.00001 -0.00001 0.00003 0.00002 -0.00001 0.00001 0.00000 -0.00005 0.00012 0.00005 0.00004 0.00004 0.00029 0.00037 -0.00073 -0.00078 -0.00076 0.00008 0.00014 0.00017 0.00033 0.00039 0.00042 0.00001 0.00008 -0.00025 -0.00018 -0.00019 -0.00013 -0.00017 -0.00023 -0.00017 -0.00022 -0.00029 -0.00023 -0.00027 0.00003 0.00021 0.00006 0.00023 0.00006 0.00023 -0.00021 -0.00012 -0.00013 -0.00005 -0.00019 -0.00010 0.00002 0.00001 -0.00005 -0.00006 0.00003 0.00003 0.00002 0.00005 0.00003 0.00005 0.00004 0.00004 0.00002 0.00002 -0.00005 -0.00004 -0.00003 -0.00002 -0.00338 -0.00318 -0.00330 -0.00346 -0.00325 -0.00337 0.00022 0.00020 0.00019 0.00025 0.00022 0.00022 0.00022 0.00020 0.00020 0.00021 0.00025 0.00027 0.00026 0.00030 0.00032 0.00020 0.00025 0.00026 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00002 0.00000 0.00003 0.00001 2.61868 2.83215 2.61402 2.83427 2.36000 2.35781 2.40009 2.40776 2.77035 2.60675 1.93077 2.92677 2.93516 2.96566 2.88241 2.08815 2.08629 2.83135 2.68744 2.68659 2.87554 2.89120 2.08559 2.08141 2.89236 2.08588 2.08118 2.66034 2.06938 2.66644 2.06862 2.08750 2.08334 2.08487 2.67708 2.07003 2.67298 2.06983 2.08990 2.08500 2.08348 2.08350 2.08985 2.08510 2.07080 2.03117 2.02782 2.11623 2.03293 2.12701 1.95376 1.92680 1.89150 1.90528 1.94986 1.83300 1.95382 1.90515 1.87694 1.90380 1.94924 1.87271 2.17634 1.95241 2.15228 2.17638 1.94504 2.15982 2.10394 2.10724 2.07180 2.06606 2.13686 2.08026 2.12137 2.13889 2.02287 1.92982 1.88457 1.80482 1.95202 1.96172 1.92404 1.93017 1.88768 1.80222 1.95137 1.96053 1.92508 2.10298 2.06072 2.11948 2.09896 2.10164 2.08259 1.90071 1.90566 1.97562 1.87575 1.89740 1.90612 2.09402 2.09505 2.09412 2.09649 2.09242 2.09427 1.91111 1.93695 1.93374 1.89082 1.88855 1.90151 1.93376 1.91200 1.93545 1.88833 1.90184 1.89134 2.09366 2.09539 2.09414 -0.05573 -3.12855 1.49798 -0.64275 -2.68171 0.00482 -3.07188 1.45650 -0.68569 -2.72591 -1.17691 2.97994 0.98129 2.08947 -0.03686 -2.03552 0.05469 -3.07608 3.06472 -0.06605 -1.13069 3.04296 1.01664 1.00794 -1.10160 -3.12792 3.02747 0.91793 -1.10839 -0.25428 2.95498 -2.40899 0.80027 1.78107 -1.29285 -2.56035 0.64541 -0.39980 2.80595 1.66343 -1.41400 -0.19457 2.96906 1.91575 -1.20380 -2.30040 0.86323 -0.00193 -3.14066 3.11758 -0.02115 -3.14124 0.00012 -0.00241 3.13894 3.13937 -0.00422 0.00067 3.14025 -1.22654 0.81683 2.94406 1.90411 -2.33571 -0.20847 3.05658 0.97002 -1.14485 -1.12574 3.07089 0.95602 1.04951 -1.03705 3.13127 -1.15551 3.04562 0.95878 0.94911 -1.13295 3.06340 3.12432 1.04226 -1.04457 0.00178 -3.13998 -3.13957 0.00186 0.00171 3.14028 -3.13790 0.00067 0.00062 -3.14053 -3.14081 0.00122 -0.00236 3.13879 -3.14092 0.00023 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000034 0.000005 0.005812 0.000895 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.932423e-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 R42 R43 R44 R45 1 1 2 2 3 4 5 6 7 7 7 8 8 8 9 9 9 12 13 13 14 15 15 15 16 16 16 17 17 18 18 19 19 19 20 20 21 21 22 22 22 23 23 23 24 10 15 11 16 10 11 12 14 8 14 27 9 10 11 12 25 26 13 17 18 19 22 28 29 23 30 31 20 32 21 33 34 35 36 24 37 24 38 39 40 41 42 43 44 45 1.3857 1.4987 1.3832 1.4998 1.2489 1.2477 1.2701 1.2741 1.466 1.3794 1.0217 1.5488 1.5532 1.5693 1.5253 1.105 1.104 1.4983 1.4221 1.4217 1.5217 1.53 1.1036 1.1014 1.5306 1.1038 1.1013 1.4078 1.0951 1.411 1.0947 1.1047 1.1025 1.1033 1.4167 1.0954 1.4145 1.0953 1.1059 1.1033 1.1025 1.1025 1.1059 1.1034 1.0958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 10 11 8 8 14 7 7 7 9 9 10 8 8 8 12 12 25 1 1 3 2 2 4 5 5 9 12 12 17 6 6 7 1 1 1 22 22 28 2 2 2 23 23 30 13 13 20 13 13 21 14 14 14 34 34 35 17 17 24 18 18 24 15 15 15 39 39 40 16 16 16 42 42 43 20 20 21 1 2 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 15 16 14 27 27 9 10 11 10 11 11 12 25 26 25 26 26 3 8 8 4 8 8 9 13 13 17 18 18 7 19 19 22 28 29 28 29 29 23 30 31 30 31 31 20 32 32 21 33 33 34 35 36 35 36 36 24 37 37 24 38 38 39 40 41 40 41 41 42 43 44 43 44 44 21 45 45 116.3764 116.1867 121.2505 116.4784 121.8704 111.9416 110.3987 108.3721 109.1667 111.7167 105.0257 111.9474 109.159 107.5416 109.0806 111.681 107.2949 124.6953 111.8676 123.3139 124.6998 111.4414 123.7481 120.5488 120.736 118.7029 118.3778 122.4308 119.1912 121.5462 122.5447 115.906 110.5698 107.9768 103.4085 111.8431 112.3991 110.2398 110.5861 108.1559 103.2603 111.8058 112.3331 110.2998 120.4916 118.0709 121.4374 120.2605 120.4143 119.3251 108.897 109.1855 113.2024 107.4654 108.716 109.2144 119.9782 120.0376 119.9841 120.1201 119.8865 119.9932 109.4986 110.978 110.7965 108.3355 108.2069 108.9481 110.7953 109.5531 110.8927 108.1941 108.9657 108.365 119.9582 120.0565 119.9853 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 15 15 10 10 10 16 16 11 11 11 14 14 14 27 27 27 8 8 27 27 7 7 7 10 10 10 11 11 11 7 7 9 9 11 11 7 7 9 9 10 10 8 8 25 25 26 26 5 5 9 9 12 12 18 18 12 12 17 17 6 6 6 7 7 7 1 1 1 28 28 28 29 29 29 2 2 2 30 30 30 31 31 31 13 13 32 32 13 13 33 33 17 17 37 37 18 18 38 1 1 1 1 1 2 2 2 2 2 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 10 10 15 15 15 11 11 16 16 16 8 8 8 8 8 8 14 14 14 14 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 17 17 17 17 18 18 18 18 19 19 19 19 19 19 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 20 20 20 20 21 21 21 21 24 24 24 24 24 24 24 3 8 22 28 29 4 8 23 30 31 9 10 11 9 10 11 6 19 6 19 12 25 26 12 25 26 12 25 26 1 3 1 3 1 3 2 4 2 4 2 4 5 13 5 13 5 13 17 18 17 18 20 32 20 32 21 33 21 33 34 35 36 34 35 36 39 40 41 39 40 41 39 40 41 42 43 44 42 43 44 42 43 44 24 37 24 37 24 38 24 38 21 45 21 45 20 45 20 -3.1902 -179.2595 85.8251 -36.8289 -153.6528 0.2598 -176.0269 83.4931 -39.2424 -156.1396 -67.4371 170.7301 56.2135 119.6989 -2.134 -116.6506 3.1331 -176.2508 175.6097 -3.7742 -64.7729 174.3561 58.2589 57.764 -63.107 -179.2041 173.4777 52.6067 -63.4905 -14.5711 169.2962 -138.0283 45.839 102.0443 -74.0884 -146.6852 36.9864 -22.8996 160.7719 95.3181 -81.0103 -11.149 170.1144 109.7675 -68.9692 -131.8055 49.4579 -0.112 -179.9493 178.6222 -1.2151 -179.9822 0.0047 -0.1395 179.8474 179.8756 -0.2395 0.0396 179.9245 -70.0819 46.9826 168.8714 109.2953 -133.6402 -11.7514 175.1163 55.5668 -65.6061 -64.5143 175.9361 54.7633 60.1197 -59.4299 179.3973 -66.2179 174.4865 54.9187 54.3649 -64.9306 175.5015 178.9988 59.7032 -59.8646 0.1017 -179.9068 -179.8848 0.1067 0.0976 179.9248 -179.7885 0.0387 0.0368 -179.9394 -179.9547 0.0691 -0.1363 179.8398 -179.9634 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 314.1849999999998 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1.247709 4.325607 2.876270 2.462188 1.569348 2.580760 2.477742 0.000000 3.820841 4.186971 3.322431 5.009053 1.270070 4.052619 3.053190 2.547790 1.525313 2.974970 3.938726 0.000000 5.298525 5.170059 4.585152 6.309040 2.408942 4.885154 4.376885 3.934965 2.601260 4.428870 5.178773 1.498274 0.000000 3.942690 3.987253 4.896847 3.176489 4.030778 1.274149 1.379405 2.479954 3.126333 3.783324 2.969486 3.802704 4.850763 0.000000 1.498706 5.468566 2.781180 4.726096 3.986112 6.302656 4.091101 3.829921 4.876339 2.451857 4.568066 4.854739 6.243501 5.425066 0.000000 5.481274 1.499811 4.508609 2.773936 6.340676 4.454032 4.857840 3.837400 4.191848 4.486066 2.448234 5.679385 6.595756 5.057972 6.483694 0.000000 5.956902 6.512154 5.413697 7.506595 2.827808 6.060736 5.320427 5.050517 3.892528 5.294873 6.424239 2.508524 1.422131 5.852980 6.697129 7.958705 0.000000 6.302955 5.140336 5.342266 6.623245 3.703847 4.962058 5.072186 4.518123 2.996549 5.267111 5.447935 2.559418 1.421679 5.279533 7.343612 6.413831 2.452714 0.000000 4.691932 5.458646 6.109457 4.273437 4.901178 2.454574 2.460144 3.838564 4.527813 4.908234 4.348476 4.909422 5.867578 1.521665 6.059639 6.431040 6.649285 6.392858 0.000000 7.361270 7.584118 6.695863 8.750507 4.235420 7.078951 6.613176 6.339943 5.057776 6.654768 7.633512 3.810769 2.456843 7.003292 8.079189 8.972755 1.407792 2.829991 7.753714 0.000000 7.645909 6.447017 6.639535 8.008443 4.865204 6.167615 6.417755 5.926885 4.407473 6.634486 6.834851 3.845584 2.456405 6.534599 8.624188 7.638303 2.826437 1.411017 7.537969 2.451318 0.000000 2.489606 5.624169 3.324288 4.687568 5.329892 6.948667 4.940190 4.545332 5.744177 3.219714 4.795607 6.026490 7.445589 6.181355 1.529957 6.325950 8.034315 8.411784 6.851219 9.408293 9.734326 0.000000 5.560688 2.491264 4.428235 3.303250 6.895903 5.710504 5.630850 4.513312 5.058337 4.664458 3.194486 6.422346 7.440179 6.091347 6.251542 1.530572 8.718783 7.408446 7.416378 9.790443 8.646286 5.779921 0.000000 8.107537 7.558456 7.229598 8.973003 5.079916 7.126908 7.086256 6.711400 5.267109 7.233444 7.812423 4.334886 2.837258 7.300918 8.949917 8.834480 2.445774 2.448435 8.152532 1.416651 1.414484 10.183040 9.760608 0.000000 4.096437 2.366024 2.722939 3.997399 3.077483 3.870466 3.436782 2.177865 1.104996 2.778433 2.752726 2.156280 2.936727 4.091062 5.154367 3.764601 4.240756 3.075380 5.549225 5.293861 4.417283 5.856579 4.508810 5.367648 0.000000 4.474217 2.841550 3.983254 3.891040 3.224084 2.388524 2.711607 2.156000 1.104024 3.473949 2.815364 2.188540 2.839709 2.812172 5.818371 4.190599 4.203144 2.831431 4.215291 5.203275 4.176687 6.644052 5.327517 5.194393 1.779112 0.000000 2.106482 4.407169 3.758865 3.376048 3.009494 3.239682 1.021716 2.128096 3.233186 2.522080 3.180332 3.444578 4.814775 2.105931 3.485605 5.627352 5.546902 5.713774 2.632799 6.891592 7.029023 4.449002 6.216204 7.540610 4.139763 3.618890 0.000000 2.117815 5.625996 2.476431 5.328192 3.698365 6.723521 4.555277 4.064937 4.803097 2.565874 4.937951 4.584749 5.846344 5.932365 1.103648 6.713430 6.188524 6.977182 6.690454 7.521502 8.183741 2.194379 6.454559 8.424418 4.941541 5.841029 4.058726 0.000000 2.055445 6.343076 3.775719 5.383796 4.282631 6.679716 4.387917 4.463143 5.513934 3.269356 5.320043 5.312717 6.662852 5.653513 1.101433 7.393969 6.961061 7.860680 6.024199 8.336616 9.102802 2.199588 7.240859 9.315074 5.945600 6.394556 3.578705 1.808939 0.000000 5.724674 2.121209 5.176078 2.480613 6.779109 4.143818 4.826029 4.098225 4.645724 4.916865 2.578229 6.158488 7.124557 4.794500 6.817140 1.103802 8.496705 6.953963 6.028259 9.533508 8.191259 6.623316 2.194575 9.400984 4.449024 4.484913 5.599685 7.201793 7.634531 0.000000 6.335231 2.054278 5.128031 3.772796 6.767965 4.852090 5.543614 4.479198 4.474516 5.218421 3.272094 5.941151 6.636086 5.638253 7.352257 1.101310 8.026821 6.226982 7.051385 8.905834 7.327493 7.276506 2.199223 8.600725 3.905026 4.334504 6.392156 7.474151 8.281121 1.809626 0.000000 5.527787 6.829754 5.251308 7.561474 2.463629 6.340949 5.226426 5.076560 4.190174 5.082494 6.562632 2.672814 2.165015 5.914205 6.113929 8.313179 1.095072 3.434198 6.582119 2.188422 3.921206 7.531825 8.960417 3.448301 4.630510 4.670588 5.248807 5.585696 6.254001 8.829851 8.511247 0.000000 6.211806 4.332583 5.163419 5.969586 4.058747 4.372549 4.812829 4.142175 2.630376 5.076257 4.797831 2.797780 2.189794 4.905649 7.350059 5.503231 3.450022 1.094671 6.149287 3.924609 2.168468 8.270152 6.591322 3.435491 2.575478 2.233057 5.597042 7.078246 7.956375 6.023965 5.239038 4.342078 0.000000 5.144974 5.704614 6.639687 4.188770 5.838364 2.838947 3.106383 4.394089 5.265145 5.435697 4.558230 5.837043 6.855568 2.150475 6.470975 6.459605 7.704622 7.308822 1.104664 8.818716 8.478299 7.052981 7.405567 9.169269 6.206542 4.928375 3.259460 7.220666 6.439767 5.889948 7.139660 7.644978 6.957187 0.000000 5.618788 6.063784 6.878030 5.153663 5.305244 2.704385 3.254266 4.544212 4.923793 5.722983 5.105085 5.187208 5.896633 2.152555 6.995621 7.045434 6.613355 6.299312 1.102465 7.572559 7.302876 7.872842 8.161494 7.884989 5.966716 4.427387 3.521809 7.543626 6.942205 6.640534 7.537737 6.637474 6.100663 1.779533 0.000000 4.336145 5.998645 6.047998 4.717166 4.653901 3.361265 2.579256 4.045001 4.824045 4.816083 4.793168 4.941778 5.963279 2.203510 5.564261 7.062774 6.560664 6.706322 1.103256 7.720258 7.847182 6.461919 7.901908 8.301523 5.875025 4.727229 2.317063 6.219018 5.353185 6.742464 7.752708 6.314877 6.612648 1.794319 1.798106 0.000000 8.007042 8.594695 7.447394 9.672187 4.887540 8.017999 7.417702 7.222799 6.026468 7.416978 8.582223 4.681715 3.448971 7.845780 8.602127 10.003221 2.173860 3.925401 8.478705 1.095411 3.443667 9.986271 10.771677 2.181260 6.286656 6.225608 7.587007 7.997382 8.764553 10.567144 9.965676 2.527313 5.020009 9.566288 8.276048 8.341717 0.000000 8.466239 6.749432 7.356949 8.454120 5.835058 6.546344 7.105527 6.570234 5.038898 7.383980 7.289848 4.731250 3.447912 7.090915 9.493890 7.792937 3.921743 2.175053 8.124810 3.443975 1.095307 10.525419 8.865535 2.179320 4.941180 4.654667 7.806365 9.077474 10.025333 8.333346 7.338465 5.016497 2.492927 9.002327 7.832798 8.547868 4.348719 0.000000 3.443035 6.653941 4.142099 5.775279 6.082359 8.034441 5.973300 5.593596 6.716879 4.195623 5.884535 6.871242 8.238153 7.232116 2.166423 7.313654 8.705561 9.261440 7.833516 10.055600 10.542016 1.105930 6.643746 10.902779 6.786522 7.659579 5.412312 2.559694 2.538287 7.646020 8.245694 8.122143 9.185291 8.038260 8.850636 7.362353 10.554294 11.364627 0.000000 2.721289 5.721566 3.991913 4.355123 5.817589 6.752933 4.849696 4.678416 6.053653 3.615727 4.740610 6.473559 7.946810 5.952213 2.183299 6.304756 8.608738 8.871923 6.476613 10.005512 10.234890 1.103335 5.807700 10.747613 6.272897 6.832489 4.329459 3.109844 2.555126 6.419972 7.332123 8.128680 8.657245 6.521114 7.547175 6.102818 10.617477 10.997746 1.791128 0.000000 2.798065 4.990201 2.842362 4.362470 5.419082 6.852105 5.045612 4.354854 5.462121 3.042770 4.380901 5.920650 7.302293 6.265143 2.180402 5.572443 8.011084 8.134618 7.138699 9.350607 9.458312 1.102530 4.876126 10.007279 5.382965 6.368953 4.766397 2.516307 3.111146 5.980502 6.484879 7.632002 7.901953 7.335380 8.140896 6.902873 9.999872 10.177448 1.789024 1.795249 0.000000 4.950935 2.804626 4.173453 2.816505 6.754207 5.685737 5.301218 4.317490 5.172741 4.283574 3.014400 6.469090 7.646288 5.859823 5.552339 2.180940 8.865446 7.801626 7.071292 10.035780 9.111978 4.926745 1.102546 10.148294 4.788326 5.541739 5.743918 5.889627 6.501004 2.513991 3.110904 8.980176 7.062760 6.994433 7.921100 7.457166 10.975674 9.437883 5.787039 4.843267 4.073756 0.000000 6.607648 3.444650 5.510150 4.129351 7.992057 6.506904 6.627081 5.571230 6.087346 5.760215 4.178573 7.481289 8.446034 6.977410 7.253288 2.167641 9.747566 8.315648 8.258355 10.776437 9.503080 6.654841 1.105900 10.668919 5.515285 6.266051 7.226495 7.480082 8.234611 2.563326 2.535993 10.028360 7.442016 8.151242 8.983102 8.801046 11.774357 9.634076 7.462995 6.616147 5.731484 1.788867 0.000000 5.564916 2.716564 4.023302 3.961246 6.670522 6.192892 5.904955 4.617416 4.963754 4.544592 3.576079 6.199577 7.138747 6.526517 6.110558 2.182806 8.356830 7.120902 7.920560 9.388339 8.309079 5.690904 1.103388 9.369435 4.231876 5.380189 6.454983 6.128996 7.164787 3.109208 2.556071 8.600356 6.374323 8.040497 8.650730 8.331870 10.341601 8.547457 6.474942 5.924040 4.697168 1.795501 1.791479 0.000000 9.197230 8.554476 8.285613 10.027068 6.151661 8.092544 8.155588 7.795295 6.336540 8.322754 8.863078 5.430643 3.933076 8.312670 10.014996 9.782440 3.438464 3.440553 9.117597 2.182375 2.179659 11.253960 10.723619 1.095819 6.396811 6.212253 8.612371 9.460516 10.366024 10.354246 9.478400 4.357358 4.337653 10.133461 8.777683 9.278670 2.512939 2.509691 11.953747 11.834244 11.070206 11.157718 11.599446 10.311345 0.000000 0.2957302 0.1505123 0.1398715 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= 271 271 271 271 271 MxSgAt= 45 MxSgA2= 45. 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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= 17391 NPrTT= 88977 LenC2= 14926 LenP2D= 45789. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 9.89D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 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= 274 274 274 274 274 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1164.48837607349 -1164.31067317445 0.177702899041 -1164.85467801630 -0.544004841852 -1164.86986726201 -0.015189245711 -1165.04212018685 -0.172252924837 -1165.05198062545 -0.009860438606 -1165.05362428903 -0.001643663571 -1165.05380265758 -0.000178368554 -1165.05381804949 -0.000015391905 -1165.05377879146 0.000039258022 -1165.05377752216 0.000001269308 -1165.05377946290 -0.000001940741 -1165.05377950708 -0.000000044185 -1165.05377957173 -0.000000064647 -1165.05377957328 -0.000000001551 -1165.05377957373 -0.000000000449 -1165.05377957374 -0.000000000015 -1165.05377957 17 1.160853273443e+03 -7.086096296359e+03 2.579445714609e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=807737704. IVT= 260596 IEndB= 260596 NGot= 939524096 MDV= 143118845 LenX= 143118845 LenY= 143038880 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= 39903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.37872381e-01 3.04869166e-02 1.10855812e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 8 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.001193309 0.003408330 0.018384990 0.014060003 -0.001054447 -0.008429406 -0.000596026 -0.017235048 -0.066181582 -0.059140297 0.002899048 0.036453356 -0.025451894 0.074865363 -0.015514901 0.042466509 -0.057991357 0.000321774 0.002555443 0.005346066 0.004959615 -0.002066630 0.000879404 0.004124953 0.009135561 -0.025405137 0.001323565 0.008946394 0.005828196 0.058700965 0.049737200 0.006809509 -0.028140861 0.019006117 -0.066308126 0.013440487 -0.007978767 0.003532674 -0.003441471 -0.048378757 0.049957499 -0.013872608 0.003053555 0.008712666 0.004949116 0.007940782 -0.007490071 0.000943221 0.000214610 0.008128754 -0.006321526 -0.007112819 -0.010935428 0.009513846 0.003710466 0.005550294 0.018507759 0.004784521 0.004988331 -0.007252339 0.003083766 -0.005095954 0.007185758 -0.009544708 -0.005425097 -0.006241009 -0.010500267 0.001401626 -0.005516631 0.011275415 -0.002878985 0.001076271 -0.000407867 0.006619955 0.004624897 -0.004905993 0.012198469 -0.008779331 0.002528149 -0.002314688 -0.000835562 -0.001816622 0.001247680 -0.000139990 -0.003211813 0.002750306 -0.006883756 -0.001148624 -0.002242557 -0.000632284 -0.006412928 -0.004346922 0.001395855 -0.001879108 0.001512747 -0.001569217 0.001323433 0.000901130 -0.000783839 -0.004523071 0.000040881 -0.001185702 0.000073618 -0.001409666 -0.002700799 -0.000237651 0.003645902 -0.002961418 0.003126476 0.001607130 -0.003295131 0.001524469 -0.002421376 0.003362570 -0.001846262 0.005311980 -0.001995627 -0.000636397 0.000965333 0.004757056 0.001749946 -0.000048473 -0.001507688 -0.000868100 0.000620407 0.002364986 -0.001061756 -0.005888310 0.000289061 0.003812269 -0.000220366 -0.002668057 0.004424345 -0.001017672 0.000170635 0.074865363 0.017610264 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1165.08271158560 -1165.08273058672 -0.000019001119 -1165.08273052212 0.000000064607 -1165.08273065599 -0.000000133870 -1165.08273066885 -0.000000012865 -1165.08273067612 -0.000000007269 -1165.08273067639 -0.000000000274 -1165.08273067641 -0.000000000018 -1165.08273067641 0.000000000000 -1165.08273068 9 1.159585009383e+03 -7.024025869631e+03 2.549305256900e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=807737704. IVT= 260596 IEndB= 260596 NGot= 939524096 MDV= 143118845 LenX= 143118845 LenY= 143038880 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= 39903 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V -18.813722 -18.808436 -18.764918 -18.761229 -18.760285 -18.728719 -14.025885 -10.040377 -10.033871 -9.999526 -9.994854 -9.986114 -9.961531 -9.957028 -9.926813 -9.924162 -9.923602 -9.920645 -9.919559 -9.917668 -9.910580 -9.898307 -9.895581 -9.892677 -1.018265 -1.009766 -0.955390 -0.944456 -0.938642 -0.932961 -0.851309 -0.790811 -0.740547 -0.709229 -0.704161 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1.498378 1.516811 1.695971 1.712433 1.718868 1.751490 1.782174 1.863813 22.305344 22.397426 22.452098 22.485017 22.491328 22.498440 22.541993 22.549952 22.593892 22.610885 22.614119 22.617954 22.643241 22.666931 22.692591 22.705811 22.767140 31.537235 41.514714 41.516862 41.552462 41.567776 41.573791 41.606170 29.115384 29.115226 29.116435 29.116445 29.116741 29.117570 22.043950 15.955658 15.955664 15.958386 15.955329 15.957132 15.959654 15.959529 15.953017 15.956024 15.954306 15.955447 15.955597 15.954398 15.953351 15.955038 15.956751 15.956762 2.440756 2.515471 2.592565 2.454748 2.799577 2.804784 2.142422 1.511618 1.662787 1.585326 1.574672 1.565734 1.618392 1.520171 1.603609 1.630735 1.612408 1.564265 1.492983 1.568724 1.717071 1.419187 1.525860 1.620135 1.432056 1.323526 1.538970 1.411906 1.388955 1.595849 1.525543 1.308268 1.543121 1.973434 1.480792 1.592052 1.384827 1.198438 1.531337 1.507720 1.593729 1.548167 1.295854 1.350035 1.426081 1.293470 1.796959 1.621681 1.427628 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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 O O O O O O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.280495 -0.239719 -0.186425 -0.187364 -0.169367 -0.263819 -0.439620 0.141323 -0.611732 0.212519 0.218177 0.097860 0.336921 0.271760 -0.251217 -0.253860 -0.398428 -0.396490 -0.820254 -0.231386 -0.265001 -0.683935 -0.686117 -0.228912 0.288706 0.308069 0.353524 0.239578 0.219794 0.231616 0.222636 0.259377 0.300370 0.246407 0.257087 0.248738 0.233758 0.235869 0.225163 0.234204 0.259661 0.255317 0.224861 0.237642 0.233205 0.00000 -18.72872 -14.02588 -10.04038 -10.03387 -9.99953 -9.99485 -9.98611 -9.96153 -9.95703 -9.92681 -9.92416 -9.92360 -9.92064 -9.91956 -9.91767 -9.91058 -9.89831 -9.89558 -9.89268 -1.01826 -1.00977 -0.95539 -0.94446 -0.93864 -0.93296 -0.85131 -0.79081 -0.74055 -0.70923 -0.70416 -0.69405 -0.68866 -0.66596 -0.64017 -0.60563 -0.58559 -0.57184 -0.55581 -0.54222 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29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O O O O O O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.284991 -0.256857 -0.222031 -0.218413 -0.233022 -0.288280 -0.425309 0.147171 -0.599447 0.201693 0.223136 0.193423 0.268551 0.265063 -0.253535 -0.255822 -0.350173 -0.329593 -0.786208 -0.231522 -0.248092 -0.661899 -0.666124 -0.222396 0.301147 0.292224 0.354565 0.242308 0.223890 0.240834 0.223054 0.275545 0.249807 0.256363 0.250735 0.220026 0.233545 0.232572 0.217769 0.232854 0.251613 0.250334 0.217288 0.234165 0.234041 0.00000 3.56258723e-01 3.54673146e-01 -4.81337432e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9055 0.9015 -1.2234 1.7690 -117.8012 -121.7566 -146.8893 -5.0086 2.5296 7.5955 11.0145 7.0591 -18.0736 -5.0086 2.5296 7.5955 79.7634 -35.6992 6.0911 -48.7673 8.3441 -56.4218 -29.1764 37.2160 -31.0357 -4.9854 -6152.2285 -2321.5930 -2089.9820 -254.0261 58.9302 -172.4597 87.6262 109.3746 197.7053 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AuxInfo=1/0/N:22,23,19,15,16,24,20,21,17,18,9,14,13,12,10,11,8,7,6,5,3,4,1,2/E:(1,2)(4,5)(7,8)(9,10)(15,16)(21,22)(23,24)/CRV:6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1,21.1,22.1/rA:45OOO1O1O1O1NCCC3C3C3C3C3CCC3C3CC3C3CCC3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s8;s1s3s8;s2s4s8;s5s9;s12;s6s7;s1;s2;s13;s13;s14;s17;s18;s15;s16;s20s21;s9;s9;s7;s15;s15;s16;s16;s17;s18;s19;s19;s19;s20;s21;s22;s22;s22;s23;s23;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000233989 EM64L-G09RevD.01 18-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C17H21NO6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 314.1849999999998 0 1 AuxInfo=1/0/N:22,23,19,15,16,24,20,21,17,18,9,14,13,12,10,11,8,7,6,5,3,4,1,2/E:(1,2)(4,5)(7,8)(9,10)(15,16)(21,22)(23,24)/CRV:6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1,21.1,22.1/rA:45OOO1O1O1O1NCCC3C3C3C3C3CCC3C3CC3C3CCC3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s8;s1s3s8;s2s4s8;s5s9;s12;s6s7;s1;s2;s13;s13;s14;s17;s18;s15;s16;s20s21;s9;s9;s7;s15;s15;s16;s16;s17;s18;s19;s19;s19;s20;s21;s22;s22;s22;s23;s23;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30332.inp" -scrdir="/scratch/" chk=000233989-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 000233989 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 16 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000141 0.000043 0.109875 0.025732 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.541751e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2150.0528897141 282 660 282 89 89 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 45 45 45 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 314.1849999999998 AuxInfo=1/0/N:22,23,19,15,16,24,20,21,17,18,9,14,13,12,10,11,8,7,6,5,3,4,1,2/E:(1,2)(4,5)(7,8)(9,10)(15,16)(21,22)(23,24)/CRV:6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1,21.1,22.1/rA:45OOO1O1O1O1NCCC3C3C3C3C3CCC3C3CC3C3CCC3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s8;s1s3s8;s2s4s8;s5s9;s12;s6s7;s1;s2;s13;s13;s14;s17;s18;s15;s16;s20s21;s9;s9;s7;s15;s15;s16;s16;s17;s18;s19;s19;s19;s20;s21;s22;s22;s22;s23;s23;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.345839 0.000000 2.334526 3.359903 0.000000 3.539575 2.331347 3.873783 0.000000 3.140200 4.852306 3.155451 5.224511 0.000000 4.805339 3.527072 5.261855 3.217845 4.628653 0.000000 2.603749 3.608876 3.654949 2.851209 3.017234 2.316308 0.000000 2.436389 2.441986 2.470403 2.489023 2.781684 2.812280 1.466022 0.000000 3.638229 2.706880 2.941336 3.742478 2.430836 3.074780 2.498960 1.548789 0.000000 1.385714 3.225661 1.248870 3.153324 2.690365 4.327232 2.479724 1.553215 2.528010 0.000000 3.300934 1.383249 3.085517 1.247710 4.325607 2.876269 2.462187 1.569348 2.580760 2.477741 0.000000 3.820841 4.186972 3.322431 5.009053 1.270071 4.052619 3.053190 2.547791 1.525313 2.974970 3.938726 0.000000 5.298525 5.170059 4.585152 6.309040 2.408942 4.885155 4.376885 3.934966 2.601261 4.428870 5.178773 1.498274 0.000000 3.942690 3.987252 4.896847 3.176489 4.030778 1.274149 1.379405 2.479954 3.126333 3.783324 2.969485 3.802704 4.850763 0.000000 1.498706 5.468567 2.781180 4.726096 3.986112 6.302655 4.091101 3.829920 4.876340 2.451858 4.568066 4.854739 6.243501 5.425065 0.000000 5.481274 1.499811 4.508609 2.773937 6.340677 4.454032 4.857840 3.837400 4.191848 4.486066 2.448235 5.679386 6.595756 5.057972 6.483695 0.000000 5.956901 6.512153 5.413697 7.506595 2.827808 6.060736 5.320427 5.050517 3.892528 5.294873 6.424239 2.508524 1.422130 5.852980 6.697128 7.958705 0.000000 6.302956 5.140336 5.342267 6.623246 3.703847 4.962059 5.072187 4.518124 2.996549 5.267111 5.447936 2.559418 1.421679 5.279534 7.343612 6.413832 2.452714 0.000000 4.691931 5.458645 6.109456 4.273437 4.901178 2.454574 2.460144 3.838563 4.527812 4.908234 4.348476 4.909421 5.867578 1.521665 6.059639 6.431039 6.649285 6.392858 0.000000 7.361269 7.584118 6.695863 8.750507 4.235420 7.078950 6.613176 6.339943 5.057776 6.654768 7.633511 3.810769 2.456842 7.003292 8.079188 8.972755 1.407791 2.829991 7.753714 0.000000 7.645908 6.447016 6.639534 8.008443 4.865204 6.167615 6.417755 5.926885 4.407472 6.634486 6.834850 3.845584 2.456405 6.534599 8.624187 7.638303 2.826437 1.411016 7.537969 2.451318 0.000000 2.489607 5.624170 3.324288 4.687569 5.329892 6.948667 4.940191 4.545332 5.744179 3.219714 4.795607 6.026490 7.445590 6.181355 1.529957 6.325951 8.034316 8.411785 6.851219 9.408294 9.734326 0.000000 5.560688 2.491264 4.428234 3.303250 6.895903 5.710503 5.630849 4.513312 5.058337 4.664457 3.194486 6.422346 7.440179 6.091347 6.251542 1.530572 8.718782 7.408446 7.416378 9.790443 8.646286 5.779921 0.000000 8.107537 7.558456 7.229598 8.973003 5.079915 7.126908 7.086256 6.711400 5.267109 7.233444 7.812422 4.334886 2.837258 7.300918 8.949916 8.834479 2.445774 2.448434 8.152532 1.416651 1.414484 10.183040 9.760607 0.000000 4.096437 2.366025 2.722939 3.997400 3.077482 3.870466 3.436782 2.177865 1.104996 2.778433 2.752727 2.156280 2.936727 4.091062 5.154367 3.764602 4.240755 3.075380 5.549225 5.293861 4.417282 5.856579 4.508810 5.367647 0.000000 4.474217 2.841550 3.983254 3.891041 3.224084 2.388524 2.711607 2.156002 1.104024 3.473949 2.815365 2.188540 2.839710 2.812172 5.818372 4.190599 4.203144 2.831431 4.215291 5.203275 4.176686 6.644053 5.327517 5.194392 1.779112 0.000000 2.106482 4.407169 3.758864 3.376048 3.009493 3.239681 1.021716 2.128095 3.233186 2.522080 3.180332 3.444577 4.814775 2.105931 3.485604 5.627352 5.546901 5.713773 2.632799 6.891591 7.029022 4.449003 6.216204 7.540609 4.139762 3.618890 0.000000 2.117815 5.625996 2.476432 5.328192 3.698365 6.723521 4.555277 4.064937 4.803098 2.565875 4.937952 4.584750 5.846345 5.932365 1.103648 6.713431 6.188525 6.977182 6.690454 7.521503 8.183741 2.194379 6.454559 8.424418 4.941541 5.841030 4.058726 0.000000 2.055446 6.343076 3.775720 5.383796 4.282631 6.679715 4.387917 4.463143 5.513935 3.269356 5.320043 5.312717 6.662852 5.653512 1.101432 7.393970 6.961061 7.860680 6.024199 8.336615 9.102802 2.199589 7.240859 9.315074 5.945600 6.394556 3.578705 1.808940 0.000000 5.724674 2.121209 5.176078 2.480612 6.779109 4.143818 4.826028 4.098225 4.645724 4.916864 2.578229 6.158488 7.124557 4.794499 6.817140 1.103802 8.496705 6.953964 6.028259 9.533508 8.191259 6.623316 2.194575 9.400984 4.449025 4.484914 5.599684 7.201794 7.634531 0.000000 6.335232 2.054279 5.128031 3.772797 6.767965 4.852090 5.543614 4.479198 4.474516 5.218421 3.272095 5.941152 6.636087 5.638253 7.352258 1.101310 8.026821 6.226982 7.051385 8.905834 7.327492 7.276507 2.199223 8.600725 3.905027 4.334504 6.392156 7.474151 8.281122 1.809626 0.000000 5.527786 6.829753 5.251309 7.561474 2.463628 6.340948 5.226426 5.076560 4.190174 5.082494 6.562632 2.672814 2.165015 5.914205 6.113928 8.313180 1.095072 3.434198 6.582119 2.188422 3.921206 7.531826 8.960417 3.448301 4.630510 4.670588 5.248806 5.585696 6.254001 8.829851 8.511247 0.000000 6.211806 4.332583 5.163419 5.969587 4.058747 4.372550 4.812829 4.142175 2.630376 5.076258 4.797832 2.797780 2.189794 4.905650 7.350059 5.503231 3.450021 1.094671 6.149287 3.924609 2.168467 8.270153 6.591322 3.435490 2.575478 2.233057 5.597042 7.078247 7.956375 6.023965 5.239038 4.342078 0.000000 5.144974 5.704615 6.639688 4.188771 5.838365 2.838948 3.106384 4.394090 5.265145 5.435697 4.558230 5.837044 6.855568 2.150476 6.470975 6.459606 7.704622 7.308823 1.104663 8.818716 8.478299 7.052982 7.405567 9.169269 6.206543 4.928376 3.259461 7.220666 6.439767 5.889949 7.139661 7.644977 6.957188 0.000000 5.618788 6.063784 6.878029 5.153663 5.305243 2.704385 3.254266 4.544212 4.923792 5.722983 5.105084 5.187208 5.896633 2.152555 6.995621 7.045434 6.613354 6.299312 1.102465 7.572559 7.302876 7.872842 8.161494 7.884989 5.966716 4.427387 3.521809 7.543626 6.942204 6.640534 7.537736 6.637474 6.100663 1.779533 0.000000 4.336144 5.998645 6.047998 4.717166 4.653901 3.361265 2.579256 4.045001 4.824044 4.816083 4.793167 4.941778 5.963279 2.203510 5.564260 7.062774 6.560664 6.706322 1.103256 7.720257 7.847181 6.461919 7.901908 8.301523 5.875025 4.727230 2.317063 6.219018 5.353184 6.742464 7.752708 6.314877 6.612648 1.794319 1.798106 0.000000 8.007042 8.594695 7.447394 9.672187 4.887540 8.017999 7.417702 7.222799 6.026468 7.416978 8.582223 4.681714 3.448971 7.845780 8.602127 10.003221 2.173860 3.925401 8.478705 1.095412 3.443667 9.986271 10.771676 2.181261 6.286656 6.225608 7.587006 7.997382 8.764552 10.567144 9.965677 2.527313 5.020008 9.566288 8.276048 8.341716 0.000000 8.466238 6.749432 7.356949 8.454121 5.835059 6.546344 7.105527 6.570235 5.038898 7.383981 7.289848 4.731250 3.447912 7.090915 9.493890 7.792937 3.921743 2.175053 8.124811 3.443976 1.095307 10.525420 8.865535 2.179320 4.941179 4.654667 7.806364 9.077475 10.025333 8.333346 7.338465 5.016497 2.492926 9.002328 7.832799 8.547868 4.348719 0.000000 3.443035 6.653941 4.142100 5.775279 6.082359 8.034441 5.973300 5.593596 6.716880 4.195623 5.884535 6.871243 8.238153 7.232116 2.166424 7.313654 8.705561 9.261440 7.833516 10.055601 10.542016 1.105929 6.643746 10.902779 6.786522 7.659580 5.412312 2.559693 2.538288 7.646020 8.245694 8.122143 9.185291 8.038260 8.850636 7.362353 10.554293 11.364627 0.000000 2.721289 5.721566 3.991913 4.355124 5.817590 6.752933 4.849696 4.678416 6.053653 3.615727 4.740610 6.473560 7.946811 5.952213 2.183299 6.304757 8.608738 8.871924 6.476613 10.005513 10.234890 1.103336 5.807700 10.747612 6.272898 6.832490 4.329460 3.109844 2.555127 6.419972 7.332124 8.128680 8.657245 6.521115 7.547175 6.102818 10.617477 10.997747 1.791127 0.000000 2.798065 4.990201 2.842362 4.362469 5.419082 6.852104 5.045611 4.354853 5.462121 3.042770 4.380901 5.920650 7.302293 6.265143 2.180403 5.572444 8.011084 8.134619 7.138699 9.350607 9.458311 1.102530 4.876125 10.007278 5.382965 6.368954 4.766397 2.516307 3.111147 5.980501 6.484880 7.632002 7.901954 7.335380 8.140896 6.902872 9.999872 10.177448 1.789024 1.795249 0.000000 4.950935 2.804626 4.173453 2.816504 6.754207 5.685737 5.301217 4.317490 5.172741 4.283573 3.014400 6.469090 7.646288 5.859822 5.552339 2.180940 8.865446 7.801626 7.071291 10.035780 9.111977 4.926745 1.102546 10.148293 4.788327 5.541740 5.743918 5.889627 6.501005 2.513990 3.110904 8.980176 7.062760 6.994434 7.921099 7.457165 10.975673 9.437882 5.787039 4.843268 4.073756 0.000000 6.607647 3.444650 5.510149 4.129351 7.992057 6.506904 6.627081 5.571230 6.087346 5.760214 4.178573 7.481289 8.446034 6.977409 7.253289 2.167640 9.747565 8.315649 8.258354 10.776437 9.503079 6.654842 1.105900 10.668918 5.515285 6.266051 7.226495 7.480083 8.234612 2.563326 2.535992 10.028360 7.442016 8.151243 8.983101 8.801046 11.774357 9.634075 7.462995 6.616148 5.731484 1.788867 0.000000 5.564915 2.716564 4.023301 3.961245 6.670521 6.192891 5.904954 4.617416 4.963754 4.544591 3.576079 6.199577 7.138747 6.526516 6.110558 2.182806 8.356830 7.120902 7.920559 9.388339 8.309079 5.690904 1.103387 9.369434 4.231876 5.380189 6.454982 6.128996 7.164787 3.109208 2.556071 8.600356 6.374323 8.040497 8.650729 8.331870 10.341601 8.547457 6.474941 5.924040 4.697168 1.795501 1.791479 0.000000 9.197230 8.554476 8.285613 10.027068 6.151661 8.092544 8.155588 7.795296 6.336540 8.322755 8.863078 5.430644 3.933076 8.312670 10.014996 9.782440 3.438465 3.440553 9.117597 2.182376 2.179660 11.253961 10.723619 1.095819 6.396811 6.212253 8.612371 9.460517 10.366024 10.354246 9.478400 4.357359 4.337653 10.133461 8.777683 9.278670 2.512940 2.509691 11.953748 11.834245 11.070207 11.157718 11.599446 10.311345 0.000000 C17H21NO6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 314.1849999999998 AuxInfo=1/0/N:22,23,19,15,16,24,20,21,17,18,9,14,13,12,10,11,8,7,6,5,3,4,1,2/E:(1,2)(4,5)(7,8)(9,10)(15,16)(21,22)(23,24)/CRV:6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1,21.1,22.1/rA:45OOO1O1O1O1NCCC3C3C3C3C3CCC3C3CC3C3CCC3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s8;s1s3s8;s2s4s8;s5s9;s12;s6s7;s1;s2;s13;s13;s14;s17;s18;s15;s16;s20s21;s9;s9;s7;s15;s15;s16;s16;s17;s18;s19;s19;s19;s20;s21;s22;s22;s22;s23;s23;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2957303 0.1505123 0.1398715 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= 17391 NPrTT= 88977 LenC2= 14926 LenP2D= 45789. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 9.89D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 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= 271 272 272 272 272 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1164.50910557541 -1164.15082963984 0.358275935573 -1164.85956797952 -0.708738339687 -1164.86595678123 -0.006388801703 -1164.98687741429 -0.120920633058 -1165.07963487358 -0.092757459294 -1165.08227147149 -0.002636597910 -1165.08279244461 -0.000520973124 -1165.08288541748 -0.000092972867 -1165.08289867450 -0.000013257015 -1165.08274359876 0.000155075732 -1165.08274168775 0.000001911017 -1165.08274425820 -0.000002570458 -1165.08274423054 0.000000027660 -1165.08274429255 -0.000000062003 -1165.08274429632 -0.000000003773 -1165.08274429657 -0.000000000247 -1165.08274429655 0.000000000020 -1165.08274429659 -0.000000000045 -1165.08274430 19 1.159584927568e+03 -7.024025873390e+03 2.549305311811e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=807738172. IVT= 261064 IEndB= 261064 NGot= 939524096 MDV= 143118377 LenX= 143118377 LenY= 143038412 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= 39903 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= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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= 939523360 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=807490405. 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= 39903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 1.72D-14 1.00D-09 XBig12= 3.95D+02 9.93D+00. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 1.72D-14 1.00D-09 XBig12= 1.61D+02 3.22D+00. 135 vectors produced by pass 2 Test12= 1.72D-14 1.00D-09 XBig12= 5.03D-01 6.63D-02. 135 vectors produced by pass 3 Test12= 1.72D-14 1.00D-09 XBig12= 1.88D-04 9.06D-04. 91 vectors produced by pass 4 Test12= 1.72D-14 1.00D-09 XBig12= 3.52D-08 1.84D-05. 10 vectors produced by pass 5 Test12= 1.72D-14 1.00D-09 XBig12= 5.04D-12 1.99D-07. 3 vectors produced by pass 6 Test12= 1.72D-14 1.00D-09 XBig12= 1.27D-15 2.86D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 644 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 211.76 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 253.040 -10.166 212.108 -6.796 11.779 170.134 405.056 -37.208 422.532 -39.901 37.842 290.476 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5292.600S 2017-12-19T00:02:30.000+01:00 -18.81373 -18.80843 -18.76492 -18.76121 -18.76029 -18.72872 -14.02589 -10.04038 -10.03386 -9.99953 -9.99485 -9.98612 -9.96153 -9.95703 -9.92681 -9.92416 -9.92360 -9.92064 -9.91956 -9.91767 -9.91058 -9.89831 -9.89558 -9.89269 -1.01826 -1.00976 -0.95539 -0.94446 -0.93865 -0.93296 -0.85131 -0.79081 -0.74055 -0.70923 -0.70416 -0.69405 -0.68866 -0.66596 -0.64017 -0.60563 -0.58559 -0.57183 -0.55581 -0.54222 -0.51597 -0.50598 -0.49926 -0.48730 -0.46959 -0.46110 -0.42822 -0.42769 -0.42262 -0.41897 -0.41194 -0.41054 -0.40713 -0.40141 -0.39658 -0.39442 -0.38920 -0.38659 -0.38253 -0.37338 -0.36437 -0.35435 -0.35241 -0.34930 -0.34557 -0.34147 -0.33721 -0.33522 -0.32821 -0.32405 -0.32209 -0.31337 -0.30994 -0.30741 -0.30004 -0.29185 -0.26407 -0.25682 -0.24199 -0.23900 -0.23731 -0.23089 -0.22116 -0.21004 -0.19994 -0.10061 -0.06467 -0.05032 -0.03216 -0.01700 -0.01103 0.03977 0.05042 0.07782 0.08519 0.09102 0.09468 0.09756 0.10026 0.10662 0.11266 0.11859 0.12165 0.12378 0.12664 0.13234 0.14068 0.14369 0.15289 0.15778 0.15839 0.16007 0.16491 0.16825 0.17117 0.17349 0.17814 0.18308 0.18795 0.19395 0.19690 0.19795 0.19959 0.21387 0.21761 0.22292 0.23007 0.23537 0.24199 0.24796 0.25347 0.25848 0.26341 0.26618 0.26950 0.27085 0.27431 0.27946 0.28330 0.28750 0.29188 0.29423 0.29798 0.30502 0.31122 0.31620 0.32571 0.32611 0.33295 0.34817 0.34971 0.35801 0.36553 0.36596 0.37259 0.37968 0.38403 0.39447 0.39851 0.40255 0.40433 0.41478 0.41647 0.42018 0.43374 0.44147 0.45115 0.45517 0.45967 0.46444 0.47926 0.48150 0.49089 0.50623 0.51296 0.51994 0.52998 0.54699 0.55802 0.56369 0.57104 0.58623 0.59183 0.60889 0.61216 0.61689 0.63353 0.64204 0.65589 0.66280 0.69347 0.72729 0.73350 0.74205 0.77504 0.78143 0.79369 0.80469 0.80873 0.81807 0.84061 0.84492 0.86166 0.86532 0.87752 0.88686 0.89331 0.89869 0.90281 0.90514 0.90865 0.93640 0.94206 0.95783 0.97181 0.97762 0.98500 0.99964 1.01131 1.02698 1.03388 1.04619 1.06060 1.06944 1.07704 1.07980 1.08280 1.09199 1.09751 1.11461 1.12224 1.13507 1.14419 1.15242 1.16688 1.17978 1.20558 1.23349 1.23653 1.27081 1.27398 1.31062 1.32814 1.35298 1.38611 1.46979 1.49837 1.51681 1.69599 1.71243 1.71885 1.75153 1.78217 1.86384 22.30535 22.39742 22.45210 22.48502 22.49133 22.49844 22.54200 22.54996 22.59389 22.61089 22.61412 22.61795 22.64324 22.66694 22.69259 22.70581 22.76714 31.53723 41.51471 41.51687 41.55246 41.56778 41.57379 41.60617 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O O O O O O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.284999 -0.256852 -0.221961 -0.218480 -0.233061 -0.288245 -0.425317 0.147063 -0.599500 0.201557 0.223433 0.193621 0.268490 0.264994 -0.253604 -0.255943 -0.350234 -0.329536 -0.786225 -0.231496 -0.248066 -0.661798 -0.666186 -0.222439 0.301098 0.292244 0.354550 0.242322 0.223908 0.240869 0.223083 0.275557 0.249784 0.256387 0.250757 0.220031 0.233538 0.232563 0.217752 0.232834 0.251590 0.250358 0.217315 0.234187 0.234056 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 O N C C C C C C C C C C C C C C C C C -0.284999 -0.256852 -0.221961 -0.218480 -0.233061 -0.288245 -0.070767 0.147063 -0.006157 0.201557 0.223433 0.193621 0.268490 0.264994 0.212626 0.208010 -0.074677 -0.079752 -0.059051 0.002042 -0.015503 0.040377 0.035673 0.011617 0.00000 4.13425520e-01 4.49518215e-01 -3.33290599e-01 2.53039852e+02 -1.01663056e+01 2.12107720e+02 -6.79557567e+00 1.17785262e+01 1.70134296e+02 -5.9415 -2.0276 -0.0007 -0.0006 -0.0005 5.1124 22.0251 29.2755 31.3595 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.8350 29.1695 31.3003 36.6430 46.7676 50.9786 56.2545 66.4744 77.9304 90.4597 102.4884 108.4633 115.9348 120.6794 151.6101 158.4971 163.3481 198.2279 203.1170 218.1623 230.5726 274.1928 296.8264 300.3539 309.8311 318.5458 350.1399 362.7649 399.1223 416.3238 422.1964 441.5230 457.0703 516.6372 553.6479 563.5731 575.3647 596.2195 613.0625 616.1033 632.7026 663.6959 695.4728 720.1223 738.0757 763.1416 770.5324 792.2530 816.8622 817.2558 828.8712 846.6177 858.7387 897.4442 931.8352 954.2288 975.4483 989.4466 991.9085 997.5169 1006.3616 1010.7128 1011.0393 1018.5558 1029.1115 1044.0290 1059.3514 1086.1763 1094.4938 1098.2569 1124.2567 1157.2971 1157.7907 1159.0626 1173.5035 1182.9953 1191.6120 1234.4241 1253.9980 1275.1467 1275.5734 1283.7248 1313.1892 1336.4371 1351.3906 1353.0808 1387.8557 1388.2078 1391.5657 1392.4199 1423.0210 1436.8489 1448.3817 1458.0097 1458.9787 1462.4443 1464.5260 1464.9648 1479.5419 1480.1645 1484.7194 1485.5930 1562.7068 1595.1326 1598.9564 1611.7682 1636.1778 1639.8482 2994.2595 2994.7271 2998.3771 3018.2686 3034.2629 3034.8364 3078.4065 3089.9168 3090.3749 3094.3194 3097.2180 3097.3267 3110.3495 3123.3665 3123.4233 3129.8017 3140.2385 3151.4151 3160.5256 3170.4377 3551.9902 5.0412 3.8403 3.8024 3.5473 3.7774 2.6583 4.3751 1.6958 2.0802 3.8095 3.9747 6.5096 5.0853 5.0286 5.4013 4.8947 4.1916 1.5942 3.5311 1.5385 2.4488 2.7157 3.5969 4.2439 3.2963 3.6631 5.0902 4.8448 2.7939 3.2539 3.7666 3.7806 5.8566 3.9105 2.4539 4.1719 3.2430 2.1763 5.1939 2.9741 5.8281 5.4271 1.7918 4.1742 3.7307 3.3570 1.8901 2.5886 1.6975 1.4617 3.6982 3.7963 1.2531 3.2916 2.3446 1.8382 2.6655 6.0594 1.3867 4.4462 1.8609 2.7732 1.4454 3.0539 2.0549 1.6661 3.1162 1.6040 2.2763 2.1542 4.3314 2.0541 1.6622 2.2176 1.0773 2.2004 1.6815 2.5305 1.8035 1.1372 1.1410 2.0072 1.4533 1.8411 1.2716 1.2830 1.2479 8.6884 1.2284 1.2297 1.1197 2.2052 1.0914 1.0932 1.0870 1.0624 1.1570 1.0452 1.8398 2.1844 1.0553 1.0524 7.0541 6.4890 6.5464 6.2492 9.8759 10.3485 1.0362 1.0362 1.0361 1.0602 1.0596 1.0594 1.0991 1.0972 1.0972 1.0986 1.1034 1.1032 1.1001 1.1065 1.1066 1.0852 1.0882 1.0924 1.0961 1.1013 1.0785 0.0014 0.0019 0.0022 0.0028 0.0049 0.0041 0.0082 0.0044 0.0074 0.0184 0.0246 0.0451 0.0403 0.0431 0.0731 0.0724 0.0659 0.0369 0.0858 0.0431 0.0767 0.1203 0.1867 0.2256 0.1864 0.2190 0.3677 0.3756 0.2622 0.3323 0.3956 0.4342 0.7209 0.6150 0.4432 0.7807 0.6325 0.4558 1.1501 0.6651 1.3746 1.4085 0.5106 1.2754 1.1974 1.1519 0.6612 0.9573 0.6674 0.5752 1.4970 1.6032 0.5444 1.5620 1.1995 0.9862 1.4943 3.4952 0.8039 2.6066 1.1104 1.6691 0.8705 1.8667 1.2822 1.0700 2.0604 1.1150 1.6066 1.5309 3.2256 1.6209 1.3128 1.7553 0.8741 1.8143 1.4068 2.2719 1.6709 1.0894 1.0939 1.9488 1.4765 1.9375 1.3682 1.3840 1.4161 9.8651 1.4015 1.4047 1.3359 2.6824 1.3489 1.3692 1.3633 1.3388 1.4622 1.3216 2.3729 2.8197 1.3707 1.3685 10.1496 9.7280 9.8612 9.5650 15.5772 16.3959 5.4735 5.4754 5.4880 5.6905 5.7479 5.7486 6.1369 6.1722 6.1740 6.1975 6.2361 6.2356 6.2706 6.3601 6.3608 6.2634 6.3222 6.3923 6.4507 6.5221 8.0168 0.6678 0.2709 3.1667 0.9933 2.0588 0.4721 4.2325 1.0881 2.0404 9.4460 4.0386 2.0560 0.8392 3.6312 1.7061 0.4523 0.5178 7.2990 6.0240 2.3807 7.0956 2.2804 5.9454 14.6535 4.6737 13.3943 8.5930 5.9701 0.0421 1.0270 4.0676 0.6702 1.1079 34.5059 1.0926 4.9213 5.5304 179.0867 0.3928 9.2345 6.3701 20.8100 47.5452 4.5010 4.1464 16.4377 64.2627 1.6378 6.0906 4.7000 3.7297 16.0924 0.2780 4.8149 10.1422 1.4627 14.1649 0.1659 0.4638 45.9714 13.5571 25.4959 7.4941 87.2413 4.4855 14.2610 89.4098 2.9725 121.8423 5.1396 370.6240 54.1799 21.4813 78.8073 6.7160 119.2698 24.3090 88.6254 14.2356 3.3046 6.9840 35.7232 20.3380 133.5006 7.3685 1.1995 63.7432 3.7701 3.5355 47.5687 50.8586 31.8038 53.2569 33.2192 0.9934 26.8747 85.6100 14.4142 172.6467 17.2857 30.2099 7.4224 118.9728 10.3701 172.0145 10.6248 241.7611 50.0764 16.9076 20.0859 9.1154 32.1395 31.6600 19.5561 1.7359 44.7211 22.9223 11.9338 0.9245 0.7375 12.2493 31.9081 22.6566 0.1455 6.4740 15.1019 19.9280 22.2712 74.6211 8 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 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