Gaussian 09 GINC-KIMIK2033 CBGUSER 000216567 EM64L-G09RevD.01 22-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 300.1815999999998 0 1 AuxInfo=1/0/N:14,23,10,21,22,19,20,15,16,11,8,18,12,13,17,9,6,7,5,2,3,4,1/E:(6,7)(8,9)(13,14)(17,18)(20,21)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,19.1,20.1,21.1,22.1/rA:41OO1O1O1O1NNCCCC3C3C3CC3C3C3C3C3C3CC3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1s8;s8;s8;s2s6s9;s3s7s9;s10;s11;s11;s4s6s7;s1s5;s15;s16;s18;s19s20;s21;s8;s10;s10;s14;s14;s14;s15;s16;s6;s7;s19;s20;s21;s21;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22069.inp" -scrdir="/scratch/" chk=000216567.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 000216567 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 16 16 16 16 16 14 14 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 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 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 2 2 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 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 1 1 2 3 4 5 6 6 6 7 7 7 8 8 8 8 9 9 10 10 10 11 11 14 14 14 15 15 16 16 18 19 19 20 20 21 21 21 22 23 23 23 9 18 12 13 17 18 12 17 32 13 17 33 9 10 11 24 12 13 14 25 26 15 16 27 28 29 19 30 20 31 21 22 34 22 35 23 36 37 38 39 40 41 1.4335 1.4056 1.206 1.2033 1.2098 1.2019 1.4202 1.4243 1.0343 1.4253 1.4198 1.0343 1.5635 1.5451 1.5134 1.1239 1.5491 1.5463 1.5236 1.1093 1.1111 1.4028 1.4028 1.097 1.0982 1.0957 1.3967 1.0914 1.3979 1.0884 1.4988 1.3989 1.0888 1.3981 1.0888 1.5225 1.1148 1.1139 1.0884 1.1002 1.0973 1.0988 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 12 12 17 13 13 17 9 9 9 10 10 11 1 1 1 8 8 12 8 8 8 14 14 25 8 8 15 2 2 6 3 3 7 10 10 10 27 27 28 11 11 19 11 11 20 4 4 6 1 1 5 15 15 22 16 16 22 18 18 18 23 23 36 19 19 20 21 21 21 39 39 40 1 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 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 23 23 23 18 17 32 32 17 33 33 10 11 24 11 24 24 8 12 13 12 13 13 14 25 26 25 26 26 15 16 16 6 9 9 7 9 9 27 28 29 28 29 29 19 30 30 20 31 31 6 7 7 5 21 21 22 34 34 22 35 35 23 36 37 36 37 37 20 38 38 39 40 41 40 41 41 119.86 126.0068 117.4677 116.1819 125.8484 117.3219 116.2761 110.4049 112.5357 106.1375 110.4821 108.2737 108.8168 106.1862 109.0058 108.4876 107.9292 110.8772 114.0526 111.6083 109.4806 110.1346 110.373 109.903 105.1449 121.036 119.2899 119.6514 119.1323 124.947 115.7243 119.0132 125.6339 115.3044 110.8738 111.6662 112.0975 107.2128 107.2254 107.5138 120.1158 119.5455 120.3267 120.0277 120.4353 119.5368 121.8727 122.4141 115.7127 120.4968 106.9624 132.5375 120.1541 119.8693 119.976 120.2009 119.8094 119.9897 110.3344 108.2765 110.722 110.846 110.7859 105.7597 119.85 120.0624 120.0872 111.6955 111.0033 111.8375 107.4852 107.1658 107.4158 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D100 D101 D102 D103 D104 D105 18 18 18 9 9 17 17 32 32 12 12 32 32 17 17 33 33 13 13 33 33 10 10 10 11 11 11 24 24 24 9 9 9 11 11 11 24 24 24 9 9 10 10 24 24 1 1 8 8 13 13 1 1 8 8 12 12 8 8 8 25 25 25 26 26 26 8 8 16 16 8 8 15 15 11 11 30 30 11 11 31 31 1 1 1 5 5 5 15 15 34 34 16 16 35 35 18 18 18 36 36 36 37 37 37 1 1 1 1 1 6 6 6 6 6 6 6 6 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 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 15 15 15 15 16 16 16 16 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 21 9 9 9 18 18 12 12 12 12 17 17 17 17 13 13 13 13 17 17 17 17 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 8 12 13 5 21 2 9 2 9 4 7 4 7 3 9 3 9 4 6 4 6 1 12 13 1 12 13 1 12 13 14 25 26 14 25 26 14 25 26 15 16 15 16 15 16 2 6 2 6 2 6 3 7 3 7 3 7 27 28 29 27 28 29 27 28 29 19 30 19 30 20 31 20 31 22 34 22 34 22 35 22 35 23 36 37 23 36 37 20 38 20 38 19 38 19 38 39 40 41 39 40 41 39 40 41 177.4861 61.4454 -63.2837 -1.0663 178.3514 -171.6307 13.2097 1.3538 -173.8058 -178.9349 1.2925 8.001 -171.7716 164.5648 -17.8239 -6.5489 171.0624 -178.5476 1.2237 -7.3516 172.4196 -46.959 69.8059 -164.611 76.9974 -166.2377 -40.6545 -164.0822 -47.3173 78.2658 -167.5034 69.9968 -45.1448 67.3644 -55.1354 -170.2769 -51.7095 -174.2093 70.6492 -57.3433 124.3993 66.5704 -111.687 -174.6856 7.057 35.3671 -149.7919 -79.5513 95.2898 156.7669 -28.3921 -30.4506 152.1197 85.7878 -91.6418 -152.1369 30.4335 -177.7694 -58.2791 62.4364 -55.7826 63.7077 -175.5767 59.739 179.2293 -60.0552 -178.359 2.8975 -0.1079 -178.8513 178.2904 -1.5418 0.0085 -179.8237 0.1872 -179.5038 178.9207 -0.7702 0.0118 179.9078 179.8456 -0.2585 133.1453 -105.3839 10.1317 -47.5356 73.9352 -170.5492 -0.1663 -179.9269 179.5243 -0.2362 0.0668 179.8272 -179.829 -0.0685 55.5751 175.5175 -64.5327 -64.3579 55.5845 175.5343 178.5514 -61.5062 58.4436 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 230 246 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15225 NPrTT= 78352 LenC2= 13671 LenP2D= 43503. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 7.99D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 230 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00044 0.00182 0.00239 0.00427 0.00474 0.00511 0.00702 0.01137 0.01382 0.01422 0.01437 0.01475 0.01561 0.02022 0.02085 0.02093 0.02105 0.02109 0.02115 0.02115 0.02121 0.02233 0.02846 0.03628 0.03807 0.03999 0.04163 0.04221 0.04825 0.05174 0.05243 0.05502 0.05613 0.05632 0.05675 0.05779 0.06182 0.06496 0.08069 0.08474 0.08928 0.09453 0.12052 0.13181 0.15368 0.15753 0.15881 0.15963 0.15980 0.15998 0.16000 0.16000 0.16001 0.16002 0.16007 0.16062 0.16168 0.16535 0.18020 0.18781 0.21363 0.21726 0.21978 0.22000 0.22013 0.22433 0.23552 0.23807 0.24506 0.24907 0.25029 0.25171 0.25809 0.26090 0.26892 0.27851 0.27977 0.28791 0.29662 0.29885 0.30098 0.31283 0.31774 0.32053 0.32277 0.32631 0.32761 0.32975 0.33701 0.33839 0.33913 0.33995 0.34070 0.34285 0.34805 0.34948 0.34969 0.35003 0.35163 0.38793 0.38947 0.40106 0.41250 0.41640 0.41805 0.42090 0.42136 0.42210 0.43789 0.45384 0.45897 0.45919 0.47675 0.81265 1.00724 1.02033 1.02936 RFO step: Lambda=-2.28017384D-07. 1 2 3 0.00135946 0.00000161 0.00000000 0.00000082 0.00000007 0.00000007 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 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 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 D100 D101 D102 D103 D104 D105 2.77083 2.67529 2.36831 2.36185 2.37171 2.36011 2.65746 2.66283 1.93736 2.66162 2.65718 1.93743 3.00872 2.94419 2.89163 2.09754 2.92842 2.92736 2.91680 2.08640 2.08759 2.68119 2.67773 2.08781 2.08710 2.09150 2.66592 2.06850 2.67138 2.07412 2.85575 2.67366 2.07073 2.66958 2.07066 2.90897 2.09430 2.08979 2.07057 2.08418 2.08575 2.08498 2.00307 2.22202 2.03964 2.01405 2.21284 2.03934 2.01697 1.93628 1.97406 1.82942 1.95989 1.87972 1.87616 1.87097 1.91669 1.90694 1.88562 1.91807 1.96325 1.94934 1.90030 1.91722 1.91992 1.91729 1.85745 2.11989 2.09054 2.07242 2.11588 2.16376 1.99838 2.12089 2.16350 1.99583 1.92629 1.94661 1.94283 1.88425 1.87813 1.88318 2.10330 2.08620 2.09350 2.10958 2.08631 2.08726 2.13998 2.14601 1.99685 2.12073 1.93034 2.23208 2.10073 2.08984 2.09260 2.09375 2.09272 2.09671 1.96771 1.86937 1.88735 1.93587 1.94934 1.84838 2.08658 2.09856 2.09804 1.93679 1.92209 1.93872 1.89462 1.87807 1.89207 3.11444 1.07004 -1.09098 -0.03151 3.10213 -2.95856 0.28786 0.04507 -2.99169 3.11875 0.00479 0.11339 -3.00058 2.85375 -0.36735 -0.09966 2.96243 -3.07497 0.03889 -0.11948 2.99438 -0.85694 1.20775 -2.92751 1.36346 -2.85504 -0.70712 -2.88108 -0.81639 1.33153 -2.89392 1.26566 -0.76201 1.16113 -0.96248 -2.99014 -0.90113 -3.02474 1.23078 -1.17184 1.99787 1.03608 -2.07740 3.10045 -0.01303 0.54344 -2.70626 -1.49178 1.54171 2.67122 -0.57847 -0.47535 2.74796 1.57295 -1.48693 -2.60866 0.61465 -3.13533 -1.04084 1.06352 -1.02309 1.07140 -3.10742 1.01598 3.11047 -1.06835 -3.11283 0.04924 0.00093 -3.12018 3.11069 -0.02296 -0.00355 -3.13720 0.00239 -3.13300 3.12341 -0.01197 0.00285 -3.13717 3.13649 -0.00352 2.98680 -1.16222 0.82286 -0.16338 1.97078 -2.32733 -0.00311 3.14101 3.13227 -0.00679 0.00051 3.13957 3.14052 -0.00360 1.00192 3.10024 -1.08658 -1.09439 1.00392 3.10029 3.13127 -1.05360 1.04277 0.00010 0.00005 -0.00002 0.00000 -0.00003 0.00010 0.00001 -0.00002 0.00000 -0.00004 0.00002 0.00000 -0.00002 -0.00005 0.00002 -0.00002 0.00004 0.00005 0.00001 0.00001 0.00000 0.00001 0.00003 0.00001 0.00001 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00001 0.00003 0.00001 -0.00004 -0.00002 0.00000 0.00001 0.00001 0.00001 0.00002 -0.00003 0.00004 -0.00004 0.00001 0.00004 -0.00004 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00002 0.00000 -0.00004 0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00002 0.00000 0.00002 0.00000 -0.00002 0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00003 0.00000 -0.00003 0.00001 0.00006 -0.00007 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00003 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00003 0.00001 0.00003 0.00000 0.00000 -0.00002 0.00001 0.00004 0.00003 0.00007 0.00009 0.00001 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0.00019 0.00007 0.00030 0.00018 -0.00026 0.00008 -0.00028 0.00007 -0.00003 0.00032 -0.00031 -0.00023 -0.00014 -0.00006 -0.00037 -0.00029 0.00036 0.00036 0.00037 0.00036 0.00036 0.00037 0.00043 0.00042 0.00043 -0.00006 -0.00008 0.00006 0.00004 0.00005 -0.00002 -0.00007 -0.00014 -0.00001 0.00001 0.00002 0.00004 0.00002 0.00001 0.00008 0.00008 0.00308 0.00360 0.00363 0.00329 0.00380 0.00384 -0.00005 0.00005 -0.00007 0.00003 0.00004 -0.00005 0.00005 -0.00004 0.00316 0.00304 0.00314 0.00270 0.00258 0.00268 0.00256 0.00244 0.00254 0.00012 0.00018 0.00000 0.00001 -0.00001 0.00003 -0.00002 -0.00002 0.00001 -0.00006 0.00000 0.00000 -0.00010 -0.00005 0.00003 -0.00004 0.00011 0.00013 0.00000 0.00003 0.00001 0.00001 0.00004 0.00002 0.00002 0.00004 0.00003 0.00003 0.00002 0.00003 0.00003 0.00002 0.00002 0.00004 0.00002 -0.00006 -0.00004 -0.00001 0.00002 0.00002 0.00002 0.00004 -0.00007 0.00012 -0.00014 0.00006 0.00006 -0.00012 0.00006 -0.00007 0.00007 -0.00007 -0.00004 0.00013 -0.00002 0.00012 0.00000 0.00025 -0.00024 -0.00010 -0.00003 0.00009 -0.00008 -0.00008 0.00007 -0.00004 0.00003 0.00006 -0.00006 -0.00001 0.00010 0.00001 0.00001 -0.00001 0.00002 -0.00008 -0.00005 0.00006 -0.00003 0.00002 0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00003 -0.00001 -0.00002 0.00005 0.00003 -0.00009 0.00002 0.00015 -0.00017 0.00002 -0.00002 0.00000 -0.00002 0.00000 0.00002 -0.00012 0.00009 -0.00029 0.00025 -0.00012 0.00020 -0.00001 0.00000 0.00001 -0.00013 0.00001 0.00016 -0.00004 0.00003 -0.00003 0.00013 0.00034 0.00021 0.00195 0.00226 0.00053 -0.00079 0.00091 -0.00042 0.00033 0.00066 -0.00002 0.00031 0.00055 -0.00039 0.00052 -0.00042 0.00033 0.00000 0.00034 0.00001 -0.00072 -0.00079 -0.00104 -0.00078 -0.00084 -0.00109 -0.00080 -0.00087 -0.00112 0.00006 -0.00003 0.00002 0.00005 -0.00004 0.00001 0.00001 -0.00007 -0.00003 0.00018 0.00040 0.00011 0.00033 0.00024 0.00045 -0.00135 0.00002 -0.00136 0.00001 -0.00105 0.00032 -0.00061 0.00036 -0.00038 0.00059 -0.00077 0.00020 0.00018 0.00022 0.00022 0.00018 0.00022 0.00022 0.00024 0.00028 0.00028 0.00016 0.00013 -0.00006 -0.00009 -0.00017 -0.00025 0.00004 -0.00004 0.00004 0.00006 0.00007 0.00009 -0.00001 0.00001 0.00007 0.00009 -0.00145 -0.00115 -0.00101 -0.00112 -0.00081 -0.00067 0.00000 0.00003 -0.00002 0.00001 -0.00001 -0.00005 -0.00003 -0.00006 0.00110 0.00097 0.00104 0.00089 0.00076 0.00083 0.00054 0.00041 0.00049 2.77095 2.67546 2.36831 2.36186 2.37169 2.36014 2.65744 2.66281 1.93737 2.66156 2.65718 1.93743 3.00862 2.94414 2.89166 2.09750 2.92853 2.92749 2.91680 2.08643 2.08760 2.68120 2.67777 2.08784 2.08711 2.09154 2.66595 2.06854 2.67141 2.07415 2.85578 2.67368 2.07075 2.66962 2.07068 2.90891 2.09426 2.08978 2.07059 2.08420 2.08577 2.08502 2.00300 2.22214 2.03950 2.01411 2.21291 2.03922 2.01703 1.93621 1.97413 1.82935 1.95985 1.87985 1.87614 1.87108 1.91669 1.90719 1.88538 1.91797 1.96321 1.94943 1.90022 1.91714 1.91999 1.91726 1.85748 2.11995 2.09049 2.07241 2.11598 2.16378 1.99840 2.12088 2.16352 1.99575 1.92625 1.94666 1.94280 1.88428 1.87814 1.88317 2.10329 2.08621 2.09350 2.10961 2.08631 2.08724 2.14002 2.14604 1.99677 2.12075 1.93049 2.23192 2.10076 2.08981 2.09260 2.09372 2.09273 2.09673 1.96759 1.86946 1.88706 1.93612 1.94922 1.84859 2.08657 2.09856 2.09805 1.93666 1.92211 1.93888 1.89458 1.87810 1.89204 3.11456 1.07038 -1.09077 -0.02956 3.10439 -2.95803 0.28707 0.04598 -2.99211 3.11909 0.00545 0.11337 -3.00027 2.85430 -0.36774 -0.09914 2.96201 -3.07465 0.03889 -0.11914 2.99439 -0.85766 1.20696 -2.92855 1.36268 -2.85588 -0.70821 -2.88188 -0.81726 1.33041 -2.89386 1.26563 -0.76199 1.16118 -0.96252 -2.99013 -0.90112 -3.02482 1.23075 -1.17166 1.99827 1.03619 -2.07707 3.10069 -0.01257 0.54208 -2.70624 -1.49314 1.54172 2.67017 -0.57816 -0.47596 2.74832 1.57257 -1.48634 -2.60943 0.61486 -3.13515 -1.04063 1.06374 -1.02291 1.07162 -3.10720 1.01623 3.11075 -1.06807 -3.11267 0.04937 0.00087 -3.12027 3.11053 -0.02321 -0.00350 -3.13724 0.00243 -3.13294 3.12348 -0.01189 0.00284 -3.13716 3.13657 -0.00343 2.98535 -1.16337 0.82185 -0.16450 1.96997 -2.32800 -0.00311 3.14105 3.13225 -0.00678 0.00050 3.13953 3.14049 -0.00367 1.00302 3.10121 -1.08554 -1.09351 1.00468 3.10112 3.13182 -1.05318 1.04326 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000104 0.000021 0.007020 0.001359 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.201391e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 2 3 4 5 6 6 6 7 7 7 8 8 8 8 9 9 10 10 10 11 11 14 14 14 15 15 16 16 18 19 19 20 20 21 21 21 22 23 23 23 9 18 12 13 17 18 12 17 32 13 17 33 9 10 11 24 12 13 14 25 26 15 16 27 28 29 19 30 20 31 21 22 34 22 35 23 36 37 38 39 40 41 1.4663 1.4157 1.2533 1.2498 1.2551 1.2489 1.4063 1.4091 1.0252 1.4085 1.4061 1.0252 1.5921 1.558 1.5302 1.11 1.5497 1.5491 1.5435 1.1041 1.1047 1.4188 1.417 1.1048 1.1044 1.1068 1.4107 1.0946 1.4136 1.0976 1.5112 1.4148 1.0958 1.4127 1.0957 1.5394 1.1083 1.1059 1.0957 1.1029 1.1037 1.1033 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 12 12 17 13 13 17 9 9 9 10 10 11 1 1 1 8 8 12 8 8 8 14 14 25 8 8 15 2 2 6 3 3 7 10 10 10 27 27 28 11 11 19 11 11 20 4 4 6 1 1 5 15 15 22 16 16 22 18 18 18 23 23 36 19 19 20 21 21 21 39 39 40 1 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 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 23 23 23 18 17 32 32 17 33 33 10 11 24 11 24 24 8 12 13 12 13 13 14 25 26 25 26 26 15 16 16 6 9 9 7 9 9 27 28 29 28 29 29 19 30 30 20 31 31 6 7 7 5 21 21 22 34 34 22 35 35 23 36 37 36 37 37 20 38 38 39 40 41 40 41 41 114.7672 127.3121 116.863 115.3965 126.7866 116.8455 115.5639 110.9408 113.1051 104.8181 112.2935 107.7002 107.4959 107.1985 109.8184 109.2595 108.0378 109.8971 112.4857 111.689 108.8794 109.8484 110.0036 109.8528 106.424 121.4609 119.7793 118.7407 121.2311 123.9744 114.4989 121.5179 123.9597 114.3528 110.3684 111.5323 111.3157 107.9599 107.6089 107.8985 120.5103 119.5307 119.9487 120.8703 119.5368 119.5914 122.6116 122.9573 114.4112 121.509 110.6003 127.8889 120.3632 119.7389 119.8969 119.9629 119.9043 120.1327 112.7415 107.1069 108.1374 110.9172 111.6888 105.9045 119.5523 120.2387 120.2089 110.97 110.1279 111.0802 108.5536 107.6056 108.4074 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 D100 D101 D102 D103 D104 18 18 18 9 9 17 17 32 32 12 12 32 32 17 17 33 33 13 13 33 33 10 10 10 11 11 11 24 24 24 9 9 9 11 11 11 24 24 24 9 9 10 10 24 24 1 1 8 8 13 13 1 1 8 8 12 12 8 8 8 25 25 25 26 26 26 8 8 16 16 8 8 15 15 11 11 30 30 11 11 31 31 1 1 1 5 5 5 15 15 34 34 16 16 35 35 18 18 18 36 36 36 37 37 1 1 1 1 1 6 6 6 6 6 6 6 6 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 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 15 15 15 15 16 16 16 16 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 9 9 9 18 18 12 12 12 12 17 17 17 17 13 13 13 13 17 17 17 17 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 8 12 13 5 21 2 9 2 9 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112.9176 -133.346 -0.1782 179.9668 179.4658 -0.3892 0.0293 179.8844 179.9385 -0.2064 57.4057 177.6304 -62.2566 -62.7041 57.5206 177.6336 179.4086 -60.3666 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 300.1815999999998 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AuxInfo=1/0/N:14,23,10,21,22,19,20,15,16,11,8,18,12,13,17,9,6,7,5,2,3,4,1/E:(6,7)(8,9)(13,14)(17,18)(20,21)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,19.1,20.1,21.1,22.1/rA:41OO1O1O1O1NNCCCC3C3C3CC3C3C3C3C3C3CC3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1s8;s8;s8;s2s6s9;s3s7s9;s10;s11;s11;s4s6s7;s1s5;s15;s16;s18;s19s20;s21;s8;s10;s10;s14;s14;s14;s15;s16;s6;s7;s19;s20;s21;s21;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.841730 0.000000 2.810123 4.750380 0.000000 5.517248 4.651227 4.645145 0.000000 2.326396 3.137631 3.154823 5.040016 0.000000 3.695657 2.318582 4.063952 2.338157 3.540842 0.000000 3.697778 4.088857 2.320857 2.339322 3.606367 2.366534 0.000000 2.462801 3.263081 3.331939 4.775060 4.260850 3.272849 3.271715 0.000000 1.466260 2.478442 2.474840 4.188600 2.696165 2.487239 2.486534 1.592145 0.000000 2.842486 3.237480 4.639234 5.978213 4.887168 4.120696 4.710537 1.558000 2.595268 0.000000 3.166696 4.723750 3.140109 5.521969 5.046334 4.494984 3.698771 1.530183 2.605469 2.564681 0.000000 2.468213 1.253256 3.707693 3.655714 2.787041 1.406266 2.847264 2.542501 1.549654 3.110684 3.908030 0.000000 2.459270 3.722965 1.249837 3.653821 2.831028 2.836550 1.408468 2.571649 1.549091 3.942495 2.895329 2.576298 0.000000 4.359542 4.471685 5.825050 6.727422 6.399936 5.116268 5.709296 2.566559 3.959755 1.543503 3.127637 4.365368 5.137244 0.000000 3.190024 5.405180 3.290496 6.671135 5.205549 5.535209 4.605292 2.573082 3.258240 3.155010 1.418826 4.726527 3.500652 3.810221 0.000000 4.474096 5.722208 3.766724 5.485173 6.105346 5.005841 3.918773 2.550118 3.649870 3.645761 1.416992 4.780462 3.548496 3.757098 2.440160 0.000000 4.263982 3.638083 3.624467 1.255053 3.970884 1.409107 1.406119 3.661531 2.939606 4.879886 4.491496 2.522987 2.516527 5.785815 5.573067 4.693579 0.000000 1.415701 3.155646 3.113000 5.771876 1.248915 4.042988 4.066019 3.778374 2.427623 4.173784 4.462234 2.942666 2.943125 5.712668 4.385336 5.693137 4.585254 0.000000 4.493591 6.800291 4.013355 7.607071 6.351794 6.756915 5.503445 3.867667 4.564751 4.461651 2.456761 6.061564 4.499709 4.843879 1.410746 2.816537 6.602008 5.558621 0.000000 5.486068 7.059644 4.418723 6.595765 7.113786 6.335212 4.948687 3.857584 4.857760 4.825255 2.462073 6.108747 4.543185 4.804747 2.824729 1.413635 5.883218 6.645044 2.443164 0.000000 2.406949 4.284571 4.170961 7.279978 2.482272 5.515467 5.508986 4.855155 3.754932 4.942167 5.348373 4.329427 4.290713 6.435136 4.901107 6.669938 6.095028 1.511196 5.932293 7.466190 0.000000 5.497442 7.527016 4.529134 7.580735 7.224304 7.106569 5.657324 4.375975 5.234551 5.160645 2.846248 6.657560 4.950625 5.272601 2.451495 2.447205 6.742077 6.590947 1.414839 1.412683 7.150391 0.000000 3.777845 5.089258 5.185737 7.951418 2.912277 6.295968 6.385271 6.234531 4.963914 6.348797 6.799516 5.251479 5.329648 7.860276 6.390810 8.076413 6.867184 2.540060 7.367104 8.874734 1.539361 8.562746 0.000000 3.369295 3.401968 3.841908 4.112473 4.796800 2.864342 3.080767 1.109973 2.161229 2.170476 2.143535 2.589794 2.882333 2.715339 3.453764 2.573394 3.164923 4.552698 4.599533 3.985541 5.770631 4.816582 7.062090 0.000000 2.610380 3.719215 4.669606 6.770511 4.856948 4.868656 5.237727 2.181639 2.922465 1.104076 2.762969 3.688010 4.222165 2.183412 2.814361 4.033592 5.599816 3.914414 4.091639 5.013338 4.370685 5.040093 5.837641 3.078726 0.000000 2.924239 2.415063 5.060781 5.848225 4.633989 3.747941 4.867560 2.194652 2.704776 1.104706 3.508670 2.662256 4.210794 2.181950 4.126941 4.566078 4.775360 4.035320 5.484427 5.826070 4.838627 6.213699 6.099072 2.573011 1.768917 0.000000 4.942989 4.891214 6.733448 7.653445 6.996412 5.892371 6.695441 3.526555 4.766275 2.188632 4.114077 5.039701 6.064223 1.104824 4.579845 4.809165 6.705796 6.228747 5.574732 5.766719 6.774229 6.105068 8.161284 3.743272 2.519198 2.514619 0.000000 4.734494 5.338240 5.824689 7.139026 6.886141 5.754441 5.933662 2.832228 4.361295 2.203077 2.808283 5.056544 5.315232 1.104445 3.354822 3.229471 6.211777 6.142350 4.137108 4.038205 6.806934 4.436320 8.298808 3.050604 2.554164 3.109685 1.786881 0.000000 4.912690 4.514432 6.142661 6.258809 6.724701 4.829486 5.603001 2.840276 4.213508 2.202114 3.550306 4.353688 5.302721 1.106773 4.522118 3.880445 5.468969 6.216738 5.530420 5.021418 7.115553 5.747026 8.482288 2.532026 3.110663 2.549087 1.784772 1.787761 0.000000 2.591549 5.051706 3.412039 7.006780 4.709371 5.586683 4.912949 2.780000 3.137951 3.024263 2.177658 4.561431 3.635428 3.950117 1.094605 3.432895 5.822368 3.713776 2.174897 3.919215 3.993468 3.441906 5.507447 3.835418 2.367273 3.852061 4.544888 3.701558 4.797290 0.000000 4.929018 5.642569 4.217006 4.859303 6.360281 4.624282 3.725976 2.743681 3.838379 3.876851 2.178525 4.668051 3.735177 3.843281 3.436089 1.097577 4.240119 6.112738 3.914099 2.176098 7.244221 3.439013 8.595656 2.296938 4.516997 4.645284 4.932085 3.480078 3.647359 4.341718 0.000000 4.521299 2.524603 5.070123 2.531081 4.188851 1.025209 3.278696 4.098125 3.418498 4.726672 5.403268 2.081236 3.853659 5.602862 6.477356 5.869146 2.067796 4.769464 7.722091 7.223785 6.189860 8.053295 6.843221 3.583817 5.534297 4.175294 6.279731 6.348210 5.189826 6.500409 5.384261 0.000000 4.521208 5.100124 2.531229 2.537278 4.279665 3.280070 1.025242 4.097314 3.416171 5.600798 4.231003 3.865662 2.083052 6.521884 5.060994 4.202942 2.066992 4.798686 5.744849 5.010627 6.174842 5.729096 6.979407 3.884881 6.089450 5.843267 7.547613 6.629745 6.399042 5.475487 4.003966 4.100208 0.000000 4.948940 7.464785 4.590378 8.537172 6.762227 7.608467 6.349278 4.744949 5.291184 5.173051 3.446615 6.809751 5.239083 5.604331 2.173616 3.912290 7.495833 5.874952 1.095784 3.436735 5.981539 2.178999 7.361290 5.574820 4.604904 6.159586 6.203967 4.902687 6.398152 2.500790 5.009861 8.581609 6.571233 0.000000 6.488362 7.878678 5.214689 6.881479 7.999804 6.932218 5.479795 4.727245 5.735676 5.719009 3.451351 6.882666 5.307534 5.536725 3.920458 2.177963 6.343277 7.622540 3.438648 1.095746 8.505203 2.179559 9.887361 4.655109 6.006268 6.689193 6.500707 4.745984 5.594439 5.014946 2.501923 7.770034 5.402143 4.345619 0.000000 2.686322 5.079294 3.926947 7.663694 3.112615 6.074417 5.665349 4.978266 4.035243 5.176690 5.145957 4.932364 4.343889 6.599848 4.451762 6.427005 6.470286 2.120669 5.284842 7.035482 1.108255 6.544482 2.194542 5.970727 4.492293 5.301759 6.989970 6.794774 7.356878 3.539302 7.133037 6.856885 6.215620 5.189817 8.081711 0.000000 2.550568 4.175630 4.853093 7.751602 3.221052 5.776534 6.061431 4.814059 3.968098 4.549811 5.397215 4.456945 4.830514 5.970112 4.926849 6.789395 6.536363 2.132400 6.019738 7.625003 1.105869 7.296863 2.202459 5.765445 3.864854 4.381847 6.146351 6.399509 6.723937 3.925507 7.368843 6.386369 6.824100 6.051417 8.692539 1.767168 0.000000 6.504338 8.613488 5.378401 8.495756 8.172318 8.154023 6.586308 5.471636 6.296914 6.218588 3.941947 7.734579 5.918826 6.249731 3.444314 3.441629 7.714322 7.536932 2.182599 2.180337 8.006277 1.095699 9.383283 5.889371 6.046277 7.283690 7.030367 5.342688 6.724339 4.346629 4.345058 9.105268 6.548835 2.512831 2.514060 7.309252 8.174924 0.000000 4.138860 5.508903 4.928480 7.718965 2.805985 6.338380 6.154282 6.538471 5.149676 6.893473 7.013720 5.474595 5.197038 8.425919 6.641592 8.189290 6.712425 2.792539 7.533127 8.933395 2.191168 8.641957 1.102902 7.306437 6.462473 6.701134 8.841156 8.814062 8.987814 5.867092 8.687844 6.915913 6.615474 7.542950 9.896885 2.565565 3.117921 9.423069 0.000000 4.579721 6.020655 6.021193 9.034927 3.996558 7.350435 7.397861 7.031656 5.877759 7.018999 7.494924 6.248040 6.273533 8.482012 6.918510 8.804595 7.933309 3.488471 7.794556 9.513963 2.181099 9.064354 1.103731 7.928289 6.375884 6.811217 8.693688 8.874773 9.191530 5.960042 9.404510 7.900567 7.971099 7.642481 10.552653 2.520304 2.548678 9.821472 1.791449 0.000000 4.077101 4.722931 5.728996 7.856198 2.970778 6.098892 6.566022 6.443106 5.132012 6.455841 7.225613 5.090252 5.649825 7.960547 6.986368 8.505671 6.824069 2.831748 8.080729 9.430826 2.192878 9.244696 1.103325 7.173035 6.055445 6.020450 8.203101 8.530317 8.500794 6.119847 8.915618 6.495264 7.235970 8.168652 10.429943 3.114289 2.558963 10.127431 1.780402 1.790146 0.000000 0.3148162 0.2266956 0.1872066 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= 256 257 258 258 258 MxSgAt= 41 MxSgA2= 41. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F 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= 15225 NPrTT= 78352 LenC2= 13607 LenP2D= 43197. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 8.76D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 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= 255 256 257 257 258 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1104.16899790660 -1103.75919980794 0.409798098667 -1104.57735855165 -0.818158743717 -1104.76671630691 -0.189357755257 -1104.77524032080 -0.008524013891 -1104.78125574800 -0.006015427196 -1104.78166618468 -0.000410436680 -1104.78172073789 -0.000054553214 -1104.78172706746 -0.000006329573 -1104.78183452199 -0.000107454526 -1104.78183355649 0.000000965496 -1104.78183514867 -0.000001592177 -1104.78183520644 -0.000000057770 -1104.78183525924 -0.000000052804 -1104.78183526180 -0.000000002552 -1104.78183526190 -0.000000000106 -1104.78183526192 -0.000000000024 -1104.78183526201 -0.000000000084 -1104.78183526 18 1.100716058088e+03 -6.711717617762e+03 2.440723727504e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=640284356. IVT= 234092 IEndB= 234092 NGot= 939524096 MDV= 308756689 LenX= 308756689 LenY= 308685492 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= 35511 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.35425816e-01 -5.44663807e-01 5.48050621e-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 8 8 8 8 8 7 7 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 0.014698746 -0.012434917 0.011888054 -0.028720457 -0.030992467 0.059654730 0.034970760 -0.047849736 -0.041916921 -0.025551988 0.057362641 -0.025328862 -0.056077733 0.022873708 -0.036357137 0.010238231 -0.004884947 -0.009614931 -0.003868884 -0.000834503 0.013851787 -0.000383800 0.010002312 0.003173726 -0.009684046 0.008298969 -0.005558576 -0.010446240 -0.006992336 0.006547488 -0.006431619 0.006742721 0.002936018 0.015618510 0.036509718 -0.056226063 -0.037846509 0.051961471 0.027464099 0.006013246 -0.000625970 0.003675826 -0.002868903 -0.008997601 0.001885530 -0.000357312 0.003223953 -0.000055450 0.022941203 -0.049032908 0.022597124 0.054783170 -0.016276837 0.030996362 0.001139968 -0.008483444 -0.001333630 0.007452043 0.008142406 -0.002261779 0.007097116 -0.011205299 -0.002431934 0.009260649 -0.001415412 -0.004863378 -0.010848812 -0.008312067 0.001586328 0.001422754 -0.008288720 -0.001018055 0.000802879 0.003740257 -0.001239756 0.003639052 0.000736346 -0.001180603 -0.000527680 -0.002563945 0.004732497 0.003931860 -0.000134402 -0.001908919 -0.002347639 0.006920538 0.000493367 0.000034537 -0.000769194 0.000202623 -0.002504897 0.004959188 0.001829341 0.006526976 -0.003473358 -0.003655510 -0.002006054 -0.002308436 0.007665201 0.001130334 -0.004354517 -0.001396475 0.003282286 0.003558450 -0.000832745 -0.003412193 0.002264605 0.002101607 -0.005835860 0.004677285 -0.004986960 0.004518380 -0.000677601 -0.002327789 -0.001255394 0.000811577 -0.002482867 0.001334317 -0.004275335 0.000543832 0.000139004 0.002397808 0.003152802 0.059654730 0.018135714 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1104.80423883192 -1104.80438179334 -0.000142961425 -1104.80440393800 -0.000022144661 -1104.80439944076 0.000004497238 -1104.80440493648 -0.000005495718 -1104.80440492610 0.000000010385 -1104.80440498600 -0.000000059903 -1104.80440499289 -0.000000006892 -1104.80440499335 -0.000000000453 -1104.80440499350 -0.000000000154 -1104.80440499352 -0.000000000025 -1104.80440499 11 1.099644657421e+03 -6.669352987264e+03 2.420161355361e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=640284356. IVT= 234092 IEndB= 234092 NGot= 939524096 MDV= 308756689 LenX= 308756689 LenY= 308685492 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= 35511 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.827613 -18.782908 -18.782614 -18.780515 -18.780072 -14.078153 -14.076687 -10.076947 -10.050366 -10.047510 -10.045756 -10.017502 -9.946139 -9.926854 -9.923683 -9.912998 -9.912543 -9.911810 -9.910882 -9.908553 -9.903295 -9.896049 -9.888307 -1.038982 -1.016175 -0.994632 -0.989189 -0.954003 -0.905809 -0.868798 -0.793313 -0.764451 -0.727487 -0.705021 -0.681481 -0.678986 -0.644601 -0.621582 -0.620139 -0.617621 -0.566242 -0.559527 -0.552766 -0.533134 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31.437384 31.461182 41.498984 41.531394 41.543310 41.558720 41.570013 29.114274 29.116354 29.116435 29.116295 29.117431 22.043050 22.042941 15.959073 15.955748 15.955622 15.956572 15.957375 15.956628 15.956135 15.954499 15.954586 15.955669 15.956104 15.955610 15.954224 15.957352 15.957550 15.957217 2.370978 2.355422 2.568010 2.645034 2.821194 2.338092 2.206937 1.492243 1.586817 1.456881 1.605821 1.564024 1.579993 1.943498 1.724328 1.610545 1.581637 1.517229 1.442680 1.438472 1.524343 1.501925 1.763087 1.370535 1.452857 1.330299 1.388869 1.187669 1.644876 1.302300 2.388647 1.667516 1.684120 1.543708 2.038103 1.804054 1.845391 1.199354 1.269377 1.575026 1.322868 1.682959 1.687935 1.540700 1.396944 1.173691 1.341701 1.209980 1.441968 1.340234 1.382520 1.314943 2.350880 2.138227 2.242207 2.344311 2.271462 2.438263 1.895348 1.553027 1.453529 2.287581 2.146063 2.273328 1.485157 1.468615 2.399188 2.053281 1.700627 1.438605 1.251168 1.386058 1.264336 1.385836 1.185947 1.750812 1.944943 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2.918102 2.852439 2.993699 2.898252 2.575903 2.817425 2.702196 2.827442 2.680633 2.694709 2.754154 2.643678 2.814390 2.749236 2.866590 2.680268 2.794946 2.935848 2.892513 2.905902 2.892754 2.973382 3.060769 3.304355 3.616487 3.214973 3.547641 5.064511 5.229963 5.231470 5.287556 5.517604 57.404551 57.401998 57.405308 57.408782 57.399806 57.407261 57.406002 57.403807 57.401939 57.399722 57.380614 57.392340 57.394226 57.392175 57.394209 57.384115 80.073665 80.075548 105.846469 105.841403 105.840544 105.840034 105.843445 1.099644657421D+03 PT8608.500S 2017-11-22T07:27:41.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O O O O O N N 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 -0.302953 -0.168326 -0.149840 -0.187494 -0.190922 -0.398478 -0.406224 -0.315859 0.104162 -0.391810 0.509088 0.165129 0.198043 -0.720563 -0.351665 -0.474503 0.156600 0.321186 -0.245388 -0.228860 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1.09372 1.10017 1.11452 1.12150 1.12888 1.15025 1.17515 1.18694 1.19817 1.20640 1.24377 1.24859 1.31993 1.33142 1.35483 1.38042 1.40714 1.42782 1.49088 1.55385 1.61457 1.70319 1.74834 1.76823 1.81744 22.29351 22.33876 22.39675 22.44197 22.47613 22.55134 22.55455 22.56170 22.57729 22.59978 22.63761 22.64560 22.67214 22.68365 22.70779 22.77956 31.43738 31.46118 41.49898 41.53139 41.54331 41.55872 41.57001 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 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S 1.13241 0.85919 0.94550 0.94859 1.16722 0.99842 1.25008 0.33678 0.21062 0.43347 1.13254 0.85910 0.97755 0.86373 1.13146 1.20568 1.03357 0.34969 0.39197 0.25217 1.13255 0.85909 0.97888 0.86739 1.02200 1.15444 1.19203 0.32876 0.32806 0.31622 1.13254 0.85915 0.97846 0.85101 1.11328 1.03200 1.22825 0.37513 0.25096 0.39797 1.13254 0.85912 0.97567 0.87307 1.10591 1.23553 1.03398 0.31191 0.36622 0.34080 1.15917 0.83105 0.83060 0.72446 1.08900 1.02700 1.01108 0.35087 0.17783 0.16869 1.15917 0.83104 0.83004 0.73039 1.09557 1.01047 1.02100 0.34356 0.11647 0.23646 1.17436 0.81382 0.72059 0.68746 0.82283 0.91316 0.87276 0.00536 0.21810 0.07268 1.17443 0.81377 0.73667 0.58957 0.91025 0.72294 0.89376 0.06679 -0.00525 -0.00115 1.17427 0.81418 0.72212 0.64176 0.91991 0.91081 0.83098 0.14708 0.15497 0.08071 1.17438 0.81387 0.75154 0.41787 0.85433 0.92215 0.81059 -0.04549 -0.30725 0.09870 1.17454 0.81390 0.79070 0.26090 0.83250 0.81599 0.82621 0.13187 0.09918 0.07941 1.17453 0.81391 0.79104 0.24881 0.75239 0.81949 0.90630 0.12726 0.03977 0.12844 1.17424 0.81434 0.72346 0.69512 0.90039 0.89914 0.90623 0.19110 0.19573 0.20373 1.17438 0.81398 0.75372 0.55306 0.88206 0.92939 0.80232 0.09248 0.15900 0.20138 1.17439 0.81402 0.75185 0.55943 0.88075 0.92725 0.80471 0.13804 0.20295 0.20330 1.17446 0.81443 0.79557 0.13296 0.80830 0.85457 0.83942 0.15838 0.08492 0.18019 1.17470 0.81385 0.81608 0.24325 0.76669 0.91799 0.73215 0.07080 -0.00063 0.11591 1.17441 0.81410 0.75501 0.53412 0.87494 0.93503 0.79492 0.06474 0.11488 0.17152 1.17441 0.81413 0.75509 0.52423 0.87710 0.92854 0.79890 0.09547 0.05546 0.19975 1.17422 0.81422 0.72480 0.65823 0.91572 0.83889 0.93871 0.13727 0.10851 0.19844 1.17442 0.81416 0.75568 0.54030 0.89029 0.90993 0.80072 0.16397 -0.02155 0.21240 1.17423 0.81442 0.72479 0.68596 0.87043 0.90790 0.93328 0.13403 0.19426 0.22251 0.51496 0.25386 0.51396 0.25607 0.51254 0.23744 0.51036 0.26667 0.51008 0.25236 0.51077 0.28400 0.51499 0.23611 0.51672 0.25401 0.48012 0.15215 0.47983 0.15258 0.51606 0.25933 0.51594 0.25735 0.50425 0.24436 0.50592 0.24484 0.51570 0.25504 0.50841 0.25532 0.51034 0.27052 0.50899 0.26013 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 O O O O O N N 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 -0.282272 -0.197463 -0.179409 -0.218776 -0.234726 -0.369746 -0.374166 -0.301114 0.098228 -0.396815 0.509311 0.174809 0.198056 -0.703470 -0.361765 -0.456701 0.156791 0.349218 -0.233685 -0.223091 -0.509013 -0.240324 -0.661795 0.231179 0.229968 0.250029 0.222971 0.237566 0.205228 0.248897 0.229271 0.367727 0.367591 0.224602 0.226710 0.251382 0.249242 0.229257 0.236272 0.219137 0.230887 0.00000 1.00987751e+00 -4.48098521e-01 4.91946120e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.5669 -1.1390 1.2504 3.0740 -137.0005 -126.0902 -139.4489 4.9437 -4.1551 0.8856 -2.8206 8.0897 -5.2690 4.9437 -4.1551 0.8856 37.4355 -81.3160 -11.5310 11.3456 -3.5805 -21.7669 10.9413 13.5355 23.7579 -17.0064 -4234.6873 -2923.8291 -1605.5827 -291.4715 -167.6818 -56.5174 162.5265 83.0480 14.0832 -1163.7701 -1023.7088 -768.2572 52.2578 -98.3691 -72.3667 0 -1104.804405 7.567E-9 3.732E-5 -2.097065,6.0144595,-3.9173945,3.6754912,-3.0892015,0.6583966 C01 [X(C16H18N2O5)] 1.0098775 -0.4480985 0.4919461 @ 0.000063711 -0.000077945 0.000016977 -0.000009837 -0.000020697 -0.000041212 0.000007632 0.000007241 0.000004340 0.000005828 -0.000029661 -0.000002031 -0.000074004 0.000012886 -0.000074389 0.000015124 -0.000023736 -0.000111966 0.000006956 -0.000037628 0.000054902 -0.000034969 0.000042639 0.000069887 0.000000332 0.000014185 0.000011668 0.000004775 0.000018822 -0.000035828 -0.000016510 -0.000035733 -0.000012323 0.000015994 0.000091972 0.000158789 -0.000049503 0.000031015 -0.000099377 0.000003437 -0.000019672 -0.000000708 -0.000001523 0.000010802 0.000003749 0.000009293 0.000002020 0.000008145 -0.000017219 0.000088171 0.000031229 0.000111515 -0.000018679 0.000046141 0.000006870 0.000000943 0.000002082 0.000000901 0.000028084 -0.000003707 -0.000056781 -0.000128950 -0.000082424 0.000013561 -0.000014085 -0.000001583 0.000038889 0.000055798 0.000063795 -0.000004591 -0.000021388 -0.000021883 -0.000002671 -0.000015381 -0.000008011 -0.000007218 0.000006795 -0.000005476 -0.000007420 -0.000010013 0.000012526 0.000009489 0.000007155 -0.000001109 -0.000007248 0.000019836 -0.000001380 -0.000005944 -0.000014532 0.000010938 -0.000006736 0.000016569 0.000000632 -0.000002190 -0.000017229 0.000021126 0.000012532 -0.000014131 -0.000003026 0.000001269 -0.000010032 -0.000000895 0.000006363 0.000010435 0.000001617 0.000000496 0.000035759 0.000004807 -0.000015169 0.000029101 0.000008672 0.000007224 -0.000001038 -0.000005598 0.000013513 0.000000523 -0.000019817 -0.000007733 -0.000014480 0.000000668 -0.000028438 -0.000005741 0.000000052 300.1815999999998 AuxInfo=1/0/N:14,23,10,21,22,19,20,15,16,11,8,18,12,13,17,9,6,7,5,2,3,4,1/E:(6,7)(8,9)(13,14)(17,18)(20,21)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,19.1,20.1,21.1,22.1/rA:41OO1O1O1O1NNCCCC3C3C3CC3C3C3C3C3C3CC3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1s8;s8;s8;s2s6s9;s3s7s9;s10;s11;s11;s4s6s7;s1s5;s15;s16;s18;s19s20;s21;s8;s10;s10;s14;s14;s14;s15;s16;s6;s7;s19;s20;s21;s21;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000216567 EM64L-G09RevD.01 22-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C16H18N2O5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 300.1815999999998 0 1 AuxInfo=1/0/N:14,23,10,21,22,19,20,15,16,11,8,18,12,13,17,9,6,7,5,2,3,4,1/E:(6,7)(8,9)(13,14)(17,18)(20,21)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,19.1,20.1,21.1,22.1/rA:41OO1O1O1O1NNCCCC3C3C3CC3C3C3C3C3C3CC3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1s8;s8;s8;s2s6s9;s3s7s9;s10;s11;s11;s4s6s7;s1s5;s15;s16;s18;s19s20;s21;s8;s10;s10;s14;s14;s14;s15;s16;s6;s7;s19;s20;s21;s21;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23556.inp" -scrdir="/scratch/" chk=000216567-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000216567 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 16 16 16 16 16 14 14 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 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 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 2 2 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 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| 0.000234 0.000063 0.069989 0.014769 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.331442e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2044.7426059095 266 624 266 84 84 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 300.1815999999998 AuxInfo=1/0/N:14,23,10,21,22,19,20,15,16,11,8,18,12,13,17,9,6,7,5,2,3,4,1/E:(6,7)(8,9)(13,14)(17,18)(20,21)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,19.1,20.1,21.1,22.1/rA:41OO1O1O1O1NNCCCC3C3C3CC3C3C3C3C3C3CC3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1s8;s8;s8;s2s6s9;s3s7s9;s10;s11;s11;s4s6s7;s1s5;s15;s16;s18;s19s20;s21;s8;s10;s10;s14;s14;s14;s15;s16;s6;s7;s19;s20;s21;s21;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.841729 0.000000 2.810123 4.750380 0.000000 5.517248 4.651227 4.645145 0.000000 2.326395 3.137631 3.154823 5.040016 0.000000 3.695656 2.318582 4.063952 2.338157 3.540842 0.000000 3.697777 4.088857 2.320856 2.339322 3.606367 2.366534 0.000000 2.462801 3.263081 3.331940 4.775060 4.260850 3.272850 3.271715 0.000000 1.466260 2.478442 2.474840 4.188600 2.696165 2.487239 2.486533 1.592145 0.000000 2.842486 3.237480 4.639234 5.978214 4.887168 4.120697 4.710537 1.558000 2.595268 0.000000 3.166697 4.723750 3.140109 5.521970 5.046333 4.494984 3.698771 1.530183 2.605469 2.564681 0.000000 2.468213 1.253256 3.707693 3.655715 2.787041 1.406266 2.847264 2.542501 1.549655 3.110684 3.908031 0.000000 2.459270 3.722965 1.249837 3.653821 2.831028 2.836550 1.408467 2.571649 1.549090 3.942495 2.895329 2.576298 0.000000 4.359542 4.471685 5.825050 6.727422 6.399936 5.116268 5.709296 2.566558 3.959755 1.543502 3.127637 4.365367 5.137243 0.000000 3.190024 5.405180 3.290496 6.671135 5.205548 5.535209 4.605291 2.573082 3.258240 3.155010 1.418825 4.726527 3.500651 3.810221 0.000000 4.474096 5.722208 3.766723 5.485173 6.105346 5.005841 3.918772 2.550118 3.649870 3.645762 1.416992 4.780462 3.548495 3.757098 2.440160 0.000000 4.263980 3.638083 3.624467 1.255054 3.970884 1.409107 1.406119 3.661531 2.939605 4.879885 4.491495 2.522987 2.516526 5.785814 5.573066 4.693578 0.000000 1.415700 3.155645 3.113001 5.771876 1.248915 4.042988 4.066019 3.778374 2.427624 4.173784 4.462234 2.942666 2.943126 5.712667 4.385336 5.693137 4.585253 0.000000 4.493591 6.800291 4.013355 7.607070 6.351793 6.756914 5.503445 3.867667 4.564751 4.461650 2.456760 6.061564 4.499709 4.843879 1.410746 2.816537 6.602007 5.558621 0.000000 5.486068 7.059644 4.418723 6.595765 7.113785 6.335212 4.948686 3.857584 4.857760 4.825254 2.462073 6.108747 4.543185 4.804747 2.824728 1.413635 5.883217 6.645044 2.443164 0.000000 2.406948 4.284571 4.170961 7.279978 2.482272 5.515467 5.508986 4.855154 3.754932 4.942167 5.348373 4.329427 4.290713 6.435135 4.901107 6.669938 6.095027 1.511196 5.932293 7.466190 0.000000 5.497442 7.527016 4.529134 7.580734 7.224303 7.106569 5.657323 4.375975 5.234551 5.160645 2.846248 6.657560 4.950625 5.272601 2.451495 2.447205 6.742076 6.590947 1.414839 1.412683 7.150390 0.000000 3.777845 5.089258 5.185737 7.951419 2.912277 6.295968 6.385271 6.234531 4.963914 6.348797 6.799516 5.251479 5.329648 7.860275 6.390810 8.076412 6.867184 2.540060 7.367103 8.874734 1.539362 8.562746 0.000000 3.369294 3.401968 3.841908 4.112473 4.796799 2.864342 3.080767 1.109973 2.161229 2.170475 2.143535 2.589794 2.882332 2.715339 3.453764 2.573394 3.164922 4.552697 4.599532 3.985541 5.770631 4.816582 7.062090 0.000000 2.610380 3.719215 4.669606 6.770511 4.856947 4.868656 5.237726 2.181638 2.922465 1.104076 2.762969 3.688009 4.222165 2.183412 2.814362 4.033593 5.599815 3.914413 4.091639 5.013338 4.370684 5.040094 5.837641 3.078725 0.000000 2.924239 2.415063 5.060781 5.848225 4.633989 3.747941 4.867559 2.194651 2.704776 1.104705 3.508670 2.662255 4.210794 2.181950 4.126941 4.566078 4.775360 4.035320 5.484426 5.826069 4.838627 6.213699 6.099072 2.573010 1.768917 0.000000 4.942989 4.891214 6.733449 7.653445 6.996412 5.892370 6.695441 3.526555 4.766275 2.188631 4.114077 5.039701 6.064223 1.104824 4.579846 4.809166 6.705795 6.228747 5.574732 5.766719 6.774229 6.105069 8.161283 3.743272 2.519199 2.514618 0.000000 4.734494 5.338240 5.824689 7.139026 6.886140 5.754441 5.933662 2.832228 4.361295 2.203076 2.808283 5.056543 5.315232 1.104445 3.354822 3.229471 6.211777 6.142349 4.137107 4.038205 6.806933 4.436320 8.298808 3.050604 2.554164 3.109685 1.786881 0.000000 4.912690 4.514432 6.142661 6.258809 6.724701 4.829485 5.603001 2.840276 4.213508 2.202114 3.550306 4.353688 5.302720 1.106773 4.522119 3.880445 5.468968 6.216738 5.530420 5.021418 7.115553 5.747027 8.482288 2.532025 3.110664 2.549086 1.784773 1.787762 0.000000 2.591550 5.051706 3.412040 7.006781 4.709371 5.586683 4.912949 2.780000 3.137951 3.024264 2.177658 4.561431 3.635429 3.950117 1.094606 3.432895 5.822368 3.713776 2.174897 3.919215 3.993468 3.441906 5.507447 3.835417 2.367273 3.852061 4.544889 3.701557 4.797291 0.000000 4.929018 5.642569 4.217006 4.859303 6.360281 4.624282 3.725976 2.743681 3.838379 3.876851 2.178525 4.668052 3.735176 3.843281 3.436088 1.097576 4.240119 6.112738 3.914099 2.176098 7.244220 3.439013 8.595656 2.296938 4.516997 4.645284 4.932085 3.480078 3.647359 4.341718 0.000000 4.521298 2.524603 5.070123 2.531082 4.188850 1.025209 3.278696 4.098125 3.418497 4.726672 5.403268 2.081236 3.853659 5.602861 6.477355 5.869145 2.067796 4.769463 7.722090 7.223784 6.189859 8.053295 6.843220 3.583817 5.534297 4.175293 6.279730 6.348209 5.189825 6.500409 5.384261 0.000000 4.521208 5.100125 2.531229 2.537278 4.279665 3.280071 1.025243 4.097314 3.416171 5.600798 4.231004 3.865662 2.083052 6.521884 5.060993 4.202942 2.066992 4.798687 5.744849 5.010626 6.174842 5.729096 6.979407 3.884881 6.089450 5.843267 7.547613 6.629745 6.399042 5.475487 4.003966 4.100208 0.000000 4.948940 7.464785 4.590379 8.537172 6.762226 7.608467 6.349278 4.744949 5.291185 5.173051 3.446615 6.809751 5.239083 5.604331 2.173616 3.912291 7.495833 5.874952 1.095785 3.436736 5.981539 2.178999 7.361290 5.574820 4.604905 6.159586 6.203967 4.902687 6.398152 2.500790 5.009861 8.581609 6.571233 0.000000 6.488362 7.878679 5.214689 6.881479 7.999804 6.932218 5.479795 4.727245 5.735677 5.719010 3.451352 6.882666 5.307534 5.536725 3.920458 2.177963 6.343276 7.622540 3.438649 1.095746 8.505203 2.179560 9.887361 4.655109 6.006269 6.689193 6.500707 4.745984 5.594439 5.014947 2.501923 7.770034 5.402143 4.345620 0.000000 2.686322 5.079295 3.926948 7.663694 3.112615 6.074418 5.665349 4.978266 4.035243 5.176691 5.145957 4.932365 4.343889 6.599848 4.451763 6.427005 6.470286 2.120669 5.284842 7.035482 1.108254 6.544482 2.194541 5.970727 4.492293 5.301760 6.989971 6.794774 7.356878 3.539302 7.133037 6.856885 6.215620 5.189817 8.081711 0.000000 2.550568 4.175630 4.853093 7.751603 3.221053 5.776535 6.061431 4.814059 3.968099 4.549811 5.397215 4.456945 4.830515 5.970111 4.926849 6.789395 6.536363 2.132400 6.019737 7.625003 1.105869 7.296863 2.202459 5.765445 3.864854 4.381848 6.146350 6.399509 6.723938 3.925506 7.368843 6.386369 6.824100 6.051417 8.692539 1.767168 0.000000 6.504339 8.613489 5.378401 8.495756 8.172318 8.154023 6.586308 5.471636 6.296915 6.218588 3.941947 7.734579 5.918826 6.249732 3.444314 3.441630 7.714321 7.536933 2.182600 2.180337 8.006277 1.095700 9.383283 5.889371 6.046278 7.283690 7.030367 5.342688 6.724339 4.346629 4.345058 9.105268 6.548836 2.512832 2.514061 7.309252 8.174925 0.000000 4.138860 5.508903 4.928481 7.718966 2.805986 6.338381 6.154282 6.538471 5.149676 6.893473 7.013721 5.474596 5.197039 8.425919 6.641592 8.189290 6.712425 2.792539 7.533127 8.933396 2.191168 8.641957 1.102902 7.306437 6.462473 6.701134 8.841156 8.814062 8.987814 5.867092 8.687844 6.915914 6.615474 7.542950 9.896885 2.565565 3.117921 9.423069 0.000000 4.579722 6.020655 6.021194 9.034927 3.996559 7.350435 7.397861 7.031656 5.877759 7.019000 7.494924 6.248040 6.273534 8.482012 6.918511 8.804595 7.933309 3.488472 7.794556 9.513964 2.181100 9.064355 1.103731 7.928289 6.375884 6.811218 8.693688 8.874773 9.191531 5.960042 9.404511 7.900567 7.971100 7.642481 10.552654 2.520304 2.548678 9.821473 1.791449 0.000000 4.077101 4.722931 5.728996 7.856198 2.970779 6.098892 6.566022 6.443106 5.132012 6.455842 7.225613 5.090252 5.649826 7.960547 6.986368 8.505671 6.824068 2.831748 8.080729 9.430826 2.192879 9.244695 1.103325 7.173035 6.055445 6.020451 8.203101 8.530317 8.500795 6.119847 8.915618 6.495264 7.235970 8.168652 10.429944 3.114289 2.558963 10.127432 1.780402 1.790146 0.000000 C16H18N2O5 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 0 300.1815999999998 AuxInfo=1/0/N:14,23,10,21,22,19,20,15,16,11,8,18,12,13,17,9,6,7,5,2,3,4,1/E:(6,7)(8,9)(13,14)(17,18)(20,21)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,19.1,20.1,21.1,22.1/rA:41OO1O1O1O1NNCCCC3C3C3CC3C3C3C3C3C3CC3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1s8;s8;s8;s2s6s9;s3s7s9;s10;s11;s11;s4s6s7;s1s5;s15;s16;s18;s19s20;s21;s8;s10;s10;s14;s14;s14;s15;s16;s6;s7;s19;s20;s21;s21;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3148162 0.2266956 0.1872066 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= 15225 NPrTT= 78352 LenC2= 13607 LenP2D= 43197. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 8.76D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 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= 258 258 258 258 258 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1104.17862855969 -1103.56143256749 0.617195992208 -1104.41324332491 -0.851810757430 -1104.79068926595 -0.377445941035 -1104.79578501688 -0.005095750934 -1104.80316431894 -0.007379302057 -1104.80400770131 -0.000843382370 -1104.80415405759 -0.000146356284 -1104.80418005725 -0.000025999655 -1104.80418561522 -0.000005557965 -1104.80437920357 -0.000193588356 -1104.80438028419 -0.000001080617 -1104.80437984219 0.000000441999 -1104.80438160012 -0.000001757932 -1104.80438174244 -0.000000142316 -1104.80438174916 -0.000000006721 -1104.80438174943 -0.000000000269 -1104.80438174957 -0.000000000145 -1104.80438174961 -0.000000000035 -1104.80438175 19 1.099644909474e+03 -6.669353338236e+03 2.420161441103e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 234532 IEndB= 234532 NGot= 402653184 MDV= 402506315 LenX= 402506315 LenY= 402435118 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652504 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 800000000 NMat= 126 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 126 NMatS0= 126 NMatT0= 0 NMatD0= 126 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.53D-14 1.00D-09 XBig12= 4.14D+02 1.01D+01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.53D-14 1.00D-09 XBig12= 2.25D+02 2.78D+00. 123 vectors produced by pass 2 Test12= 1.53D-14 1.00D-09 XBig12= 9.72D-01 9.67D-02. 123 vectors produced by pass 3 Test12= 1.53D-14 1.00D-09 XBig12= 8.55D-04 4.29D-03. 92 vectors produced by pass 4 Test12= 1.53D-14 1.00D-09 XBig12= 1.84D-07 4.29D-05. 15 vectors produced by pass 5 Test12= 1.53D-14 1.00D-09 XBig12= 1.02D-11 2.42D-07. 3 vectors produced by pass 6 Test12= 1.53D-14 1.00D-09 XBig12= 2.04D-15 2.85D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 602 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 197.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 206.367 -1.679 218.850 -23.812 1.661 167.241 338.889 -5.969 449.472 -70.361 -1.427 311.901 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7212.100S 2017-11-22T07:58:10.000+01:00 -18.82761 -18.78290 -18.78262 -18.78050 -18.78007 -14.07815 -14.07668 -10.07694 -10.05037 -10.04750 -10.04576 -10.01751 -9.94614 -9.92685 -9.92368 -9.91300 -9.91255 -9.91181 -9.91088 -9.90855 -9.90330 -9.89605 -9.88830 -1.03898 -1.01617 -0.99463 -0.98919 -0.95400 -0.90581 -0.86880 -0.79332 -0.76446 -0.72749 -0.70502 -0.68148 -0.67899 -0.64460 -0.62158 -0.62014 -0.61762 -0.56624 -0.55952 -0.55277 -0.53313 -0.52581 -0.50607 -0.47746 -0.47278 -0.46286 -0.45183 -0.43765 -0.42884 -0.42485 -0.41455 -0.40929 -0.40641 -0.40216 -0.39456 -0.39254 -0.38974 -0.37848 -0.37178 -0.36085 -0.35757 -0.35592 -0.34997 -0.34129 -0.32936 -0.32847 -0.31922 -0.31418 -0.31332 -0.30872 -0.29899 -0.29749 -0.28707 -0.27441 -0.27130 -0.26844 -0.25769 -0.24889 -0.23375 -0.23051 -0.22536 -0.10512 -0.06977 -0.06032 -0.04441 -0.04274 -0.01619 0.02829 0.04227 0.06480 0.07945 0.08162 0.08652 0.08686 0.09373 0.10268 0.10943 0.11453 0.12318 0.12676 0.13253 0.13315 0.13868 0.13996 0.15149 0.15423 0.15780 0.15989 0.16554 0.16710 0.17228 0.17555 0.17967 0.18278 0.18663 0.19237 0.19589 0.20515 0.21113 0.22072 0.22305 0.22970 0.23961 0.24540 0.25625 0.25830 0.26291 0.26684 0.26826 0.27874 0.28081 0.28541 0.29339 0.29998 0.30781 0.31233 0.31458 0.32612 0.33210 0.33378 0.34638 0.35146 0.36018 0.36224 0.37115 0.38053 0.38437 0.38947 0.39560 0.40290 0.40490 0.41017 0.41833 0.42928 0.43846 0.44127 0.44549 0.45562 0.45668 0.46343 0.47699 0.48624 0.49402 0.50317 0.50739 0.51784 0.53308 0.54394 0.54640 0.56019 0.56904 0.57889 0.58943 0.59308 0.60308 0.60928 0.61684 0.63595 0.64541 0.65538 0.68090 0.68641 0.70207 0.71982 0.73565 0.74138 0.76010 0.77384 0.77919 0.79649 0.80367 0.82348 0.83867 0.85392 0.86078 0.87331 0.88489 0.89177 0.89425 0.90613 0.91740 0.92392 0.92771 0.94544 0.95787 0.96898 0.97875 0.99321 1.02187 1.03683 1.03875 1.04832 1.06906 1.07551 1.08763 1.09371 1.10017 1.11452 1.12151 1.12888 1.15025 1.17515 1.18694 1.19819 1.20643 1.24379 1.24859 1.31993 1.33142 1.35484 1.38042 1.40716 1.42783 1.49089 1.55385 1.61457 1.70321 1.74836 1.76824 1.81744 22.29351 22.33876 22.39675 22.44197 22.47613 22.55135 22.55455 22.56170 22.57729 22.59978 22.63761 22.64560 22.67214 22.68365 22.70779 22.77956 31.43739 31.46119 41.49899 41.53140 41.54331 41.55873 41.57002 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 O O O O O N N 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 -0.282341 -0.197505 -0.179519 -0.218791 -0.234704 -0.369751 -0.374195 -0.300982 0.098364 -0.396885 0.509092 0.175047 0.198290 -0.703476 -0.361374 -0.456821 0.156740 0.349029 -0.233639 -0.223114 -0.508980 -0.240363 -0.661818 0.231104 0.230014 0.250010 0.222973 0.237570 0.205226 0.248786 0.229268 0.367701 0.367575 0.224587 0.226703 0.251363 0.249238 0.229270 0.236278 0.219138 0.230893 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 O O O O O N N C C C C C C C C C C C C C C C C -0.282341 -0.197505 -0.179519 -0.218791 -0.234704 -0.002049 -0.006620 -0.069878 0.098364 0.083139 0.509092 0.175047 0.198290 -0.037708 -0.112588 -0.227553 0.156740 0.349029 -0.009053 0.003588 -0.008379 -0.011093 0.024491 0.00000 8.00112166e-01 -7.89206773e-01 4.46277703e-01 2.06367467e+02 -1.67916364e+00 2.18850246e+02 -2.38122595e+01 1.66096954e+00 1.67240512e+02 -6.9551 -5.7984 -0.6471 -0.0004 0.0005 0.0007 25.3096 35.4789 37.5344 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.7770 35.3018 37.4958 46.6331 58.5260 65.7769 68.4193 86.0301 112.3939 142.2154 153.3748 162.5956 166.4092 185.3095 193.5649 211.5491 218.5851 229.2067 255.2792 281.4532 309.6844 319.7244 362.3194 364.1122 397.3010 403.3181 477.4286 479.0324 500.8884 534.8063 546.3071 577.3013 615.4649 619.8770 627.9208 642.2323 648.3235 681.6299 700.7033 714.5154 737.1081 748.9842 762.5451 775.5841 782.6651 795.0610 833.2624 851.0823 853.4901 903.3807 926.4690 974.0349 975.5577 987.5457 990.9440 996.1035 1003.0673 1012.5394 1024.5888 1027.7682 1047.9587 1073.2839 1077.3069 1086.9362 1091.9016 1118.2356 1127.7358 1173.1832 1191.4835 1192.7383 1206.3555 1242.2459 1244.6048 1285.8406 1299.0152 1306.7914 1334.6227 1342.4620 1351.3133 1354.9646 1376.7877 1378.9204 1386.2882 1391.1183 1402.3721 1441.0626 1444.2148 1473.2599 1474.3359 1477.3366 1481.7952 1482.3953 1486.9867 1593.4297 1612.9164 1630.5863 1650.0851 1668.3996 1676.3130 2975.6995 2978.7033 2995.4578 3002.7137 3016.8942 3048.7305 3059.5092 3079.8175 3089.3073 3100.4982 3106.9336 3112.6114 3127.8770 3140.7895 3154.8184 3166.9803 3521.1716 3523.1728 4.0496 2.7596 3.9193 5.2483 3.1803 2.7545 4.4164 3.6834 7.2778 5.1577 4.7342 4.9922 4.4312 1.8446 1.5887 3.2608 4.4323 4.2234 1.8110 3.9174 6.5121 9.1904 9.9929 10.4175 3.0972 2.7948 8.6244 5.3910 6.6881 3.3181 2.8574 4.7967 6.4978 6.5028 3.5726 3.6519 3.9034 3.0654 2.0277 2.5088 1.7930 2.4414 2.9773 1.8696 2.4231 1.3754 2.0110 1.4563 2.8345 2.0154 1.6106 4.4913 1.4633 3.7724 5.0030 1.3881 2.5552 3.1034 2.9269 2.7887 2.5143 1.9567 2.4570 1.6517 1.9758 2.3047 2.7611 1.0584 1.8543 2.0525 2.2407 1.3925 1.1741 1.6210 2.7482 1.3074 1.3994 1.7444 1.4309 8.8061 1.9876 1.4072 4.9980 1.2203 1.2091 1.0878 2.1128 1.0387 1.0461 1.0726 1.0921 1.8855 1.1191 5.9871 6.1174 7.6435 9.6766 11.5007 5.1547 1.0822 1.0370 1.0619 1.0367 1.0608 1.0969 1.0990 1.0996 1.1014 1.1006 1.1005 1.0879 1.0863 1.0919 1.0954 1.1006 1.0759 1.0782 0.0015 0.0020 0.0032 0.0067 0.0064 0.0070 0.0122 0.0161 0.0542 0.0615 0.0656 0.0778 0.0723 0.0373 0.0351 0.0860 0.1248 0.1307 0.0695 0.1828 0.3680 0.5535 0.7729 0.8137 0.2880 0.2679 1.1582 0.7289 0.9886 0.5592 0.5024 0.9419 1.4502 1.4722 0.8299 0.8875 0.9667 0.8391 0.5866 0.7546 0.5740 0.8069 1.0200 0.6626 0.8745 0.5122 0.8227 0.6215 1.2165 0.9691 0.8145 2.5105 0.8205 2.1676 2.8945 0.8115 1.5148 1.8746 1.8103 1.7355 1.6269 1.3280 1.6801 1.1497 1.3879 1.6980 2.0689 0.8583 1.5510 1.7204 1.9213 1.2661 1.0715 1.5791 2.7323 1.3154 1.4687 1.8523 1.5394 9.5255 2.2198 1.5765 5.6592 1.3914 1.4010 1.3310 2.5964 1.3283 1.3397 1.3793 1.4129 2.4412 1.4579 8.9564 9.3765 11.9738 15.5234 18.8615 8.5342 5.6459 5.4211 5.6138 5.5074 5.6887 6.0071 6.0614 6.1452 6.1931 6.2335 6.2589 6.2099 6.2617 6.3464 6.4234 6.5036 7.8593 7.8851 0.1122 0.0299 0.1936 0.4994 2.0453 0.5496 1.2358 0.3375 0.9784 0.2518 1.6367 3.0998 8.1623 0.7829 0.9743 0.0546 0.3116 0.3609 0.5875 1.5774 34.8675 3.4262 11.5087 18.4939 0.3888 0.2873 11.7799 9.3815 12.5178 13.1384 2.6356 3.6498 0.1742 0.4270 2.2609 11.9385 2.0283 29.6676 33.4377 59.9093 21.5450 4.4331 33.0429 73.7101 109.1641 14.7855 9.3745 4.5140 32.4154 4.3865 0.6805 16.4664 0.8438 1.4917 0.7511 0.2499 1.1395 7.0991 58.0847 81.3355 39.9984 42.4478 42.3895 1.4046 18.4443 91.5109 113.5017 0.0954 13.8580 17.2033 5.1245 0.0588 0.1688 104.4561 199.9467 0.9064 9.4880 45.8813 1.2564 245.4285 1.0324 1.8698 1.0114 10.4327 16.8492 28.6884 14.3291 13.8929 9.8680 2.6144 12.6207 10.1161 18.1641 1.0116 1.3229 293.1337 189.3015 34.3123 605.2753 11.7791 34.0021 17.0976 23.0259 9.4376 2.2169 5.3858 32.4209 40.7086 25.6958 23.7761 9.1894 0.2210 21.8630 30.1198 15.8593 89.9134 51.5071 8 8 8 8 8 7 7 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 0.03 0.02 0.00 -0.03 -0.02 0.00 0.00 0.07 0.00 -0.03 0.05 0.07 0.02 -0.02 -0.01 -0.02 0.02 0.04 -0.01 0.06 0.04 0.01 0.05 0.00 0.00 0.03 0.01 0.02 0.12 0.03 -0.02 -0.02 0.00 -0.02 0.01 0.02 -0.01 0.05 0.02 0.06 0.12 -0.02 -0.03 -0.05 0.11 -0.04 -0.06 -0.12 -0.02 0.04 0.05 0.04 -0.01 -0.02 -0.07 -0.11 0.11 -0.07 -0.12 -0.12 0.09 -0.02 -0.04 -0.09 -0.14 -0.01 0.15 -0.09 -0.18 0.03 0.05 -0.07 -0.02 0.12 0.09 0.05 0.18 0.04 0.06 0.19 0.01 0.03 0.05 -0.02 0.11 0.13 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