Gaussian 09 GINC-KIMIK2034 CBGUSER 000201888 EM64L-G09RevD.01 8-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 288.1708999999998 0 1 AuxInfo=1/0/N:11,21,22,20,10,8,9,16,17,12,14,15,13,19,18,6,7,5,4,2,3,1/E:(2,3)(8,9)(11,12)(20,21)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1/rA:44OOOO1O1NNCCCCC3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s6s8;s8;s10;;s1;s2s13;s3s13;s12s14;s12s15;s4s6s7;s5s7s12;s1;s2;s3;s8;s8;s9;s9;s10;s10;s6;s11;s11;s11;s16;s17;s7;s20;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17772.inp" -scrdir="/scratch/" chk=000201888.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 000201888 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 16 16 16 16 16 14 14 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 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 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 1.0078250 0 0 0 0 0 2 2 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 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 (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 1 1 2 2 3 3 4 5 6 6 6 7 7 7 8 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 14 15 16 17 20 20 20 21 21 21 22 22 22 13 20 14 21 15 22 18 19 9 18 29 18 19 35 9 10 23 24 25 26 11 27 28 30 31 32 16 17 19 14 15 16 17 33 34 36 37 38 39 40 41 42 43 44 1.385 1.4545 1.3725 1.4521 1.3669 1.453 1.2087 1.2084 1.4883 1.4061 1.0198 1.4607 1.4177 1.0238 1.5344 1.5336 1.1087 1.11 1.1129 1.1174 1.5268 1.1078 1.1072 1.096 1.0959 1.097 1.4 1.3879 1.5065 1.4221 1.4094 1.3992 1.415 1.0876 1.0883 1.0975 1.0913 1.0951 1.0947 1.0935 1.0978 1.0969 1.0932 1.0959 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 14 15 9 9 18 18 18 19 9 9 9 10 10 23 6 6 6 8 8 25 8 8 8 11 11 27 10 10 10 30 30 31 16 16 17 1 1 14 2 2 13 3 3 13 12 12 14 12 12 15 4 4 6 5 5 7 1 1 1 36 36 37 2 2 2 39 39 40 3 3 3 42 42 43 1 2 3 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 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 20 21 22 18 29 29 19 35 35 10 23 24 23 24 24 8 25 26 25 26 26 11 27 28 27 28 28 30 31 32 31 32 32 17 19 19 14 15 15 13 16 16 13 17 17 14 33 33 15 34 34 6 7 7 7 12 12 36 37 38 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 114.7872 117.7059 118.7309 118.0242 114.9011 118.9296 122.9169 117.2519 119.4013 112.9453 108.8819 109.9496 109.7239 110.0911 104.9335 113.0441 107.2296 108.5558 111.1334 109.684 106.968 111.4836 109.9622 110.1072 109.6807 109.4111 106.0482 111.7595 111.2519 111.6037 107.4061 107.2631 107.3124 122.0002 117.624 120.3717 122.7604 118.4772 118.5146 114.1583 124.8005 121.0316 127.4441 111.9136 120.6408 118.7835 119.7049 121.4932 119.0196 122.3422 118.6263 124.6947 122.5503 112.4169 122.0237 125.0737 112.8836 109.7995 110.4774 101.7689 111.4228 111.0633 111.9101 110.2893 110.3586 101.4962 112.0163 110.901 111.3092 110.2484 109.7543 101.5781 110.8654 111.8935 112.1334 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 20 13 13 13 21 21 14 14 14 22 22 15 15 15 18 18 18 29 29 29 9 9 29 29 19 19 35 35 18 18 35 35 10 10 10 23 23 23 24 24 24 9 9 9 23 23 23 24 24 24 8 8 8 27 27 27 28 28 28 17 17 19 19 16 16 19 19 16 16 17 17 1 1 15 15 1 1 14 14 2 2 13 13 3 3 13 13 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 6 6 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 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 13 13 20 20 20 14 14 21 21 21 15 15 22 22 22 9 9 9 9 9 9 18 18 18 18 18 18 18 18 19 19 19 19 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 11 16 16 16 16 17 17 17 17 19 19 19 19 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 14 15 36 37 38 13 16 39 40 41 13 17 42 43 44 8 25 26 8 25 26 4 7 4 7 4 6 4 6 5 12 5 12 6 25 26 6 25 26 6 25 26 11 27 28 11 27 28 11 27 28 30 31 32 30 31 32 30 31 32 14 33 14 33 15 34 15 34 5 7 5 7 2 16 2 16 3 17 3 17 12 33 12 33 12 34 12 34 58.4861 -127.3233 -66.3274 56.9588 175.9502 178.4208 -2.7039 -60.5451 63.752 -178.1474 -1.6876 177.8718 -55.8787 66.5227 -174.6474 86.9889 -150.1823 -34.9427 -61.3563 61.4726 176.7121 15.0164 -171.5358 162.0681 -24.4841 -53.9433 132.4471 118.476 -55.1336 -14.0957 167.417 173.6409 -4.8464 72.8463 -47.7857 -165.8575 -165.0046 74.3634 -43.7084 -50.5554 -171.1874 70.7407 178.3698 56.4982 -60.0006 56.6943 -65.1773 178.3239 -58.3068 179.8217 63.3228 -60.4211 179.524 59.6937 61.6131 -58.4418 -178.2721 177.5465 57.4916 -62.3387 0.3599 178.8245 -178.9103 -0.4457 0.2337 -178.4978 179.4843 0.7527 64.601 -116.966 -114.6816 63.7513 -5.7306 175.3471 -179.9192 1.1585 4.5353 -174.9896 178.9764 -0.5485 -179.8679 1.6961 -1.0655 -179.5015 -179.7245 -0.9453 -0.131 178.6481 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 217 264 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 44 44 44 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15576 NPrTT= 79134 LenC2= 12256 LenP2D= 37519. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 3.62D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Using GEDIIS/GDIIS optimizer. local minimum Step number 202 out of a maximum of 217 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00115 0.00282 0.00302 0.00309 0.00369 0.00393 0.00572 0.00638 0.00697 0.00902 0.01006 0.01131 0.01193 0.01497 0.01703 0.01777 0.01885 0.01905 0.02026 0.02071 0.02141 0.02263 0.02312 0.02560 0.02996 0.03558 0.03612 0.04689 0.04725 0.04893 0.05304 0.05439 0.05529 0.05596 0.06175 0.08262 0.08501 0.09444 0.09937 0.10072 0.10237 0.10532 0.10632 0.10792 0.12174 0.12337 0.13087 0.13760 0.14232 0.15184 0.15801 0.15873 0.15983 0.15999 0.16002 0.16010 0.16036 0.16056 0.16153 0.16211 0.16519 0.17307 0.17543 0.19628 0.20737 0.21423 0.22038 0.22181 0.23046 0.23393 0.23662 0.24061 0.24340 0.24692 0.24736 0.25093 0.25819 0.27235 0.28523 0.29148 0.29536 0.29819 0.30174 0.31741 0.32023 0.32386 0.32587 0.32789 0.32902 0.32956 0.33560 0.33754 0.33923 0.34026 0.34086 0.34149 0.34171 0.34247 0.34276 0.34323 0.34420 0.34519 0.34734 0.34960 0.35168 0.35325 0.37372 0.38078 0.38215 0.39045 0.39858 0.41388 0.42736 0.43839 0.44289 0.44966 0.45184 0.45783 0.47684 0.49145 0.49658 0.52296 0.52775 0.57775 0.60977 0.94825 RFO step: Lambda=-5.82470001D-08. 1 2 0.00096188 0.00000037 0.00000019 0.00000002 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 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 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 2.64980 2.80144 2.65132 2.77549 2.65535 2.79764 2.37289 2.38297 2.78801 2.63036 1.92972 2.72123 2.66574 1.93163 2.92379 2.92026 2.09625 2.09131 2.09236 2.08566 2.91817 2.09831 2.09642 2.09068 2.08896 2.08979 2.67609 2.67121 2.84758 2.70618 2.69141 2.66029 2.67166 2.06618 2.06975 2.08141 2.08985 2.07956 2.09040 2.09055 2.07812 2.09274 2.08143 2.07972 2.04601 2.04684 2.05233 2.10476 2.06864 2.08168 2.18761 2.04460 2.05008 1.98987 1.88380 1.89531 1.90603 1.92145 1.86284 1.98470 1.88639 1.86517 1.92442 1.91032 1.88982 1.96330 1.90976 1.91175 1.91119 1.90238 1.86273 1.93652 1.94700 1.93402 1.88234 1.87837 1.88297 2.08901 2.03164 2.16253 2.14878 2.06238 2.07129 2.01853 2.16248 2.10218 2.14693 2.03118 2.10178 2.10072 2.04768 2.13476 2.10062 2.14620 2.03392 2.16409 2.16944 1.94841 2.14328 2.13072 2.00831 1.92965 1.91979 1.82894 1.92899 1.93342 1.92082 1.93657 1.94239 1.83238 1.91376 1.91806 1.91934 1.92104 1.93551 1.82962 1.92226 1.91755 1.93604 0.98907 -2.19452 -1.11843 1.01680 3.08086 3.12113 -0.01871 -1.05205 1.08413 -3.12328 -0.97634 2.25216 -1.08354 1.04799 3.13843 1.51830 -2.62209 -0.59151 -1.36904 0.77376 2.80434 -0.01502 3.07495 2.87044 -0.32278 -0.54490 2.64850 2.55004 -0.53974 -0.26672 2.91887 2.92166 -0.17594 1.11118 -1.01060 -3.08770 -3.05118 1.11023 -0.96687 -1.03794 3.12347 1.04637 3.10876 0.98043 -1.05591 1.00028 -1.12805 3.11880 -1.03958 3.11527 1.07893 -1.04812 3.13583 1.03749 1.07940 -1.01983 -3.11817 3.11121 1.01198 -1.08636 -0.00534 -3.13949 3.13366 -0.00049 0.01285 3.07673 -3.12594 -0.06206 -0.27213 2.82581 2.86675 -0.31849 0.00308 -3.14021 -3.09632 0.04358 0.09431 -3.13759 -3.08737 -0.03608 3.11655 -0.03287 -0.02321 3.11056 3.06536 -0.00337 0.00828 -3.06045 -0.00005 -0.00002 0.00004 0.00000 -0.00009 -0.00006 0.00003 0.00001 0.00001 0.00003 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00004 -0.00003 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00002 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00002 -0.00001 -0.00002 0.00000 0.00001 0.00000 -0.00002 0.00002 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00000 -0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 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0.00002 -0.00006 0.00008 -0.00009 0.00001 -0.00004 0.00006 -0.00002 -0.00006 0.00003 0.00004 -0.00001 0.00012 -0.00011 -0.00006 0.00002 0.00004 -0.00004 -0.00007 0.00011 -0.00001 0.00002 -0.00001 0.00003 0.00000 -0.00004 -0.00006 0.00001 0.00005 0.00004 -0.00002 0.00000 0.00005 -0.00003 -0.00004 0.00003 0.00007 0.00004 -0.00014 -0.00001 0.00002 -0.00045 -0.00031 0.00029 0.00024 0.00028 -0.00022 -0.00023 0.00013 0.00021 0.00015 -0.00024 -0.00024 -0.00008 -0.00018 -0.00010 -0.00053 -0.00060 -0.00053 -0.00045 -0.00052 -0.00046 -0.00013 0.00007 -0.00018 0.00002 0.00036 0.00015 0.00001 -0.00019 0.00007 -0.00006 0.00042 0.00029 -0.00007 -0.00007 -0.00002 0.00002 0.00002 0.00007 -0.00001 -0.00002 0.00004 -0.00005 -0.00007 -0.00003 -0.00019 -0.00021 -0.00016 -0.00019 -0.00021 -0.00017 0.00012 0.00010 0.00013 0.00009 0.00007 0.00009 0.00012 0.00010 0.00013 0.00006 0.00014 -0.00009 -0.00001 -0.00012 -0.00020 0.00004 -0.00004 -0.00021 -0.00008 -0.00037 -0.00024 0.00011 0.00013 -0.00003 -0.00002 -0.00018 -0.00019 -0.00004 -0.00005 0.00002 -0.00006 0.00001 -0.00007 0.00011 0.00018 0.00012 0.00019 -0.00013 -0.00007 0.00009 -0.00001 -0.00021 -0.00021 0.00005 0.00000 0.00003 0.00006 0.00001 0.00001 -0.00001 0.00002 0.00003 0.00005 -0.00002 0.00000 -0.00002 0.00001 -0.00003 -0.00002 0.00000 -0.00003 -0.00001 0.00001 -0.00002 0.00003 0.00009 -0.00008 -0.00005 0.00002 -0.00002 -0.00002 -0.00004 0.00001 0.00000 -0.00003 -0.00001 -0.00001 0.00001 0.00002 -0.00004 0.00001 0.00013 0.00006 0.00003 -0.00003 0.00011 -0.00004 -0.00005 -0.00007 0.00011 -0.00001 0.00014 -0.00018 0.00007 0.00001 -0.00004 -0.00005 0.00006 0.00008 -0.00005 -0.00002 -0.00001 0.00002 -0.00006 -0.00004 0.00005 0.00002 0.00000 0.00003 0.00001 0.00001 0.00001 -0.00001 -0.00005 0.00004 0.00006 -0.00010 0.00015 -0.00015 0.00000 -0.00004 0.00005 -0.00001 -0.00018 0.00010 0.00008 0.00000 0.00013 -0.00012 -0.00009 0.00001 0.00009 -0.00001 -0.00007 0.00009 -0.00001 0.00005 -0.00004 0.00002 -0.00001 0.00000 -0.00010 0.00003 0.00006 0.00004 -0.00003 0.00001 0.00006 -0.00003 -0.00006 0.00001 0.00009 0.00008 -0.00015 0.00003 -0.00004 -0.00055 -0.00038 0.00036 0.00025 0.00032 -0.00025 -0.00033 0.00027 0.00036 0.00028 -0.00094 -0.00090 0.00063 0.00050 0.00054 -0.00005 -0.00011 -0.00005 -0.00024 -0.00029 -0.00024 -0.00037 -0.00021 -0.00017 0.00000 0.00004 -0.00012 -0.00026 -0.00042 0.00008 -0.00005 0.00038 0.00026 -0.00008 -0.00008 -0.00002 0.00011 0.00011 0.00017 0.00005 0.00005 0.00011 0.00000 -0.00004 0.00001 -0.00024 -0.00028 -0.00022 -0.00024 -0.00028 -0.00022 0.00001 -0.00003 0.00001 -0.00001 -0.00005 -0.00001 0.00003 -0.00001 0.00003 0.00017 0.00021 -0.00021 -0.00017 -0.00015 -0.00008 0.00026 0.00033 -0.00068 -0.00056 -0.00107 -0.00095 -0.00009 -0.00002 -0.00026 -0.00019 0.00009 0.00004 0.00025 0.00021 0.00007 0.00004 0.00000 -0.00004 -0.00010 -0.00016 -0.00004 -0.00010 2.64967 2.80137 2.65141 2.77548 2.65514 2.79744 2.37293 2.38297 2.78804 2.63043 1.92972 2.72124 2.66573 1.93165 2.92381 2.92030 2.09623 2.09131 2.09234 2.08568 2.91814 2.09829 2.09643 2.09065 2.08895 2.08980 2.67607 2.67123 2.84768 2.70610 2.69136 2.66031 2.67164 2.06616 2.06971 2.08142 2.08984 2.07953 2.09039 2.09054 2.07813 2.09276 2.08139 2.07973 2.04615 2.04690 2.05236 2.10474 2.06875 2.08164 2.18756 2.04453 2.05019 1.98987 1.88394 1.89513 1.90610 1.92146 1.86280 1.98464 1.88645 1.86525 1.92437 1.91031 1.88980 1.96332 1.90971 1.91171 1.91124 1.90240 1.86273 1.93654 1.94701 1.93403 1.88235 1.87836 1.88292 2.08905 2.03170 2.16243 2.14893 2.06223 2.07129 2.01849 2.16253 2.10217 2.14675 2.03128 2.10186 2.10072 2.04781 2.13463 2.10053 2.14621 2.03400 2.16408 2.16937 1.94850 2.14327 2.13077 2.00827 1.92967 1.91978 1.82894 1.92890 1.93345 1.92088 1.93661 1.94236 1.83239 1.91382 1.91804 1.91929 1.92105 1.93560 1.82969 1.92210 1.91758 1.93600 0.98852 -2.19490 -1.11807 1.01706 3.08118 3.12087 -0.01904 -1.05177 1.08448 -3.12301 -0.97728 2.25127 -1.08291 1.04849 3.13898 1.51825 -2.62219 -0.59156 -1.36927 0.77347 2.80410 -0.01539 3.07474 2.87028 -0.32278 -0.54486 2.64838 2.54978 -0.54016 -0.26664 2.91883 2.92204 -0.17568 1.11110 -1.01068 -3.08772 -3.05106 1.11034 -0.96670 -1.03789 3.12352 1.04648 3.10876 0.98039 -1.05590 1.00005 -1.12833 3.11858 -1.03982 3.11499 1.07871 -1.04811 3.13580 1.03750 1.07939 -1.01988 -3.11818 3.11124 1.01197 -1.08633 -0.00517 -3.13928 3.13345 -0.00066 0.01270 3.07665 -3.12569 -0.06174 -0.27281 2.82526 2.86567 -0.31945 0.00299 -3.14023 -3.09658 0.04339 0.09439 -3.13755 -3.08712 -0.03588 3.11662 -0.03283 -0.02321 3.11052 3.06526 -0.00353 0.00824 -3.06055 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000092 0.000012 0.003917 0.000962 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.552317e-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 1 1 2 2 3 3 4 5 6 6 6 7 7 7 8 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 14 15 16 17 20 20 20 21 21 21 22 22 22 13 20 14 21 15 22 18 19 9 18 29 18 19 35 9 10 23 24 25 26 11 27 28 30 31 32 16 17 19 14 15 16 17 33 34 36 37 38 39 40 41 42 43 44 1.4022 1.4825 1.403 1.4687 1.4052 1.4804 1.2557 1.261 1.4753 1.3919 1.0212 1.44 1.4106 1.0222 1.5472 1.5453 1.1093 1.1067 1.1072 1.1037 1.5442 1.1104 1.1094 1.1063 1.1054 1.1059 1.4161 1.4135 1.5069 1.432 1.4242 1.4078 1.4138 1.0934 1.0953 1.1014 1.1059 1.1005 1.1062 1.1063 1.0997 1.1074 1.1014 1.1005 -DE/DX = -0.0001|-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 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 13 14 15 9 9 18 18 18 19 9 9 9 10 10 23 6 6 6 8 8 25 8 8 8 11 11 27 10 10 10 30 30 31 16 16 17 1 1 14 2 2 13 3 3 13 12 12 14 12 12 15 4 4 6 5 5 7 1 1 1 36 36 37 2 2 2 39 39 40 3 3 3 42 42 43 1 2 3 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 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 20 21 22 18 29 29 19 35 35 10 23 24 23 24 24 8 25 26 25 26 26 11 27 28 27 28 28 30 31 32 31 32 32 17 19 19 14 15 15 13 16 16 13 17 17 14 33 33 15 34 34 6 7 7 7 12 12 36 37 38 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 117.2279 117.275 117.5896 120.5941 118.5243 119.2716 125.3408 117.147 117.4612 114.0114 107.9336 108.5933 109.2074 110.0908 106.7326 113.7147 108.0823 106.8663 110.2611 109.4534 108.2786 112.4887 109.4213 109.5354 109.5032 108.9983 106.7266 110.9542 111.5548 110.8114 107.8499 107.6229 107.8863 119.6917 116.4043 123.9038 123.1159 118.1656 118.676 115.6532 123.9007 120.446 123.0103 116.3782 120.4229 120.3624 117.3237 122.3125 120.3569 122.9683 116.5348 123.9935 124.2999 111.6354 122.8009 122.0815 115.0678 110.5606 109.9956 104.7905 110.5231 110.7765 110.0547 110.9573 111.2908 104.9878 109.6502 109.8969 109.9703 110.0674 110.8968 104.8293 110.1373 109.8674 110.9268 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 20 20 13 13 13 21 21 14 14 14 22 22 15 15 15 18 18 18 29 29 29 9 9 29 29 19 19 35 35 18 18 35 35 10 10 10 23 23 23 24 24 24 9 9 9 23 23 23 24 24 24 8 8 8 27 27 27 28 28 28 17 17 19 19 16 16 19 19 16 16 17 17 1 1 15 15 1 1 14 14 2 2 13 13 3 3 13 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 6 6 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 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 13 13 20 20 20 14 14 21 21 21 15 15 22 22 22 9 9 9 9 9 9 18 18 18 18 18 18 18 18 19 19 19 19 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 11 16 16 16 16 17 17 17 17 19 19 19 19 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 14 15 36 37 38 13 16 39 40 41 13 17 42 43 44 8 25 26 8 25 26 4 7 4 7 4 6 4 6 5 12 5 12 6 25 26 6 25 26 6 25 26 11 27 28 11 27 28 11 27 28 30 31 32 30 31 32 30 31 32 14 33 14 33 15 34 15 34 5 7 5 7 2 16 2 16 3 17 3 17 12 33 12 33 12 34 12 56.6695 -125.7365 -64.0816 58.2586 176.5202 178.8273 -1.0721 -60.2778 62.1159 -178.9509 -55.9401 129.0395 -62.0821 60.0451 179.8191 86.9922 -150.2345 -33.8908 -78.4399 44.3333 160.677 -0.8603 176.1818 164.4642 -18.4937 -31.2207 151.7479 146.1064 -30.925 -15.2818 167.2391 167.3987 -10.0804 63.6657 -57.9032 -176.9122 -174.8196 63.6115 -55.3975 -59.4695 178.9616 59.9526 178.119 56.1745 -60.4991 57.312 -64.6325 178.6939 -59.5638 178.4918 61.8182 -60.0529 179.67 59.4439 61.8451 -58.432 -178.6581 178.2592 57.9821 -62.244 -0.3058 -179.8794 179.5455 -0.0281 0.7361 176.2835 -179.1034 -3.556 -15.5919 161.9072 164.2525 -18.2484 0.1762 -179.9206 -177.4061 2.497 5.4034 -179.7706 -176.8935 -2.0675 178.565 -1.8832 -1.3299 178.2219 175.632 -0.1931 0.4742 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 288.1708999999998 AuxInfo=1/0/N:11,21,22,20,10,8,9,16,17,12,14,15,13,19,18,6,7,5,4,2,3,1/E:(2,3)(8,9)(11,12)(20,21)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1/rA:44OOOO1O1NNCCCCC3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s6s8;s8;s10;;s1;s2s13;s3s13;s12s14;s12s15;s4s6s7;s5s7s12;s1;s2;s3;s8;s8;s9;s9;s10;s10;s6;s11;s11;s11;s16;s17;s7;s20;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.737331 0.000000 2.905326 4.833344 0.000000 8.418449 7.263114 7.518544 0.000000 6.441614 5.458692 5.691633 3.110226 0.000000 8.647626 8.213723 6.999647 2.317902 3.949800 0.000000 6.410551 5.840485 5.198446 2.343991 2.299395 2.382617 0.000000 10.714264 10.152551 8.986159 3.561695 5.050570 2.521395 4.482059 0.000000 10.111983 9.545461 8.462948 2.827405 4.959832 1.488305 3.761208 1.534442 0.000000 10.921131 10.718091 8.867448 4.776606 5.668230 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4.340796 5.456042 5.644768 9.839679 7.592323 1.100455 5.140231 4.343468 14.000944 12.700052 12.519767 12.246340 13.516028 12.196925 10.402916 15.181409 14.461585 14.009707 6.218452 6.434382 8.161069 1.812198 1.807946 0.000000 4.773981 2.131442 6.434365 7.634407 4.662990 8.183810 6.130164 9.723566 9.504609 9.695290 10.287164 4.176890 4.093002 2.762526 5.102766 2.839451 5.135333 7.263995 4.867150 5.054953 1.106194 6.920305 10.776047 9.125141 10.258608 9.813366 10.420715 8.714875 7.998418 11.303448 10.459363 9.745531 2.371059 6.182488 6.419021 4.306690 5.570287 5.897492 0.000000 4.797349 2.135636 6.465499 7.485121 4.550415 8.478732 6.278431 10.088679 9.755860 10.329366 10.991663 4.211004 4.118707 2.780692 5.151892 2.854846 5.185905 7.349297 4.889298 4.662342 1.106272 7.207331 11.081926 9.410734 10.578467 9.864544 11.098657 9.445113 8.486547 11.931526 11.326506 10.401674 2.350094 6.220137 6.681994 3.849450 4.870166 5.619232 1.808463 0.000000 4.684346 2.049849 6.935633 9.027092 6.057713 9.738419 7.556323 11.385845 11.078889 11.438510 12.061198 5.348734 4.449203 3.327704 5.735216 3.937016 6.102491 8.735963 6.241424 4.449032 1.099691 7.334973 12.424428 10.768056 11.831825 11.303023 12.155750 10.470977 9.592853 13.063339 12.257742 11.503940 3.664033 7.193631 7.804283 3.450765 5.001748 5.157913 1.805821 1.806695 0.000000 3.480330 5.552266 2.131488 8.319705 7.114436 7.510493 6.009399 9.900338 8.887658 9.780207 11.050005 4.781807 3.451607 4.636856 2.779585 5.190972 3.634912 7.313694 5.987167 4.873612 6.839181 1.107431 10.892691 10.020047 8.946559 9.314023 9.816370 8.880212 6.932605 11.954530 11.146010 11.190019 6.221855 3.764802 5.206544 5.607873 5.222231 5.079131 6.853869 7.396906 7.475790 0.000000 2.234098 4.870955 2.137324 9.123250 7.560309 8.717358 6.897086 11.151158 10.133205 11.155274 12.394591 5.142354 2.871597 4.239267 2.775085 5.193757 4.094612 8.275197 6.561423 3.385279 6.305086 1.101443 12.155680 11.140137 10.309916 10.438751 11.300645 10.240665 8.268089 13.315877 12.548824 12.419577 6.235859 4.499068 6.254637 4.267413 3.772068 3.390016 6.588845 6.864873 6.771435 1.810923 0.000000 3.818250 6.365873 2.058380 9.018032 8.038186 8.394864 6.888361 10.885730 9.705192 10.951841 12.312822 5.661374 4.081245 5.471816 3.339868 6.126398 4.340599 8.126802 6.892612 4.879668 7.766464 1.100542 11.811494 11.024930 9.718336 9.973209 10.949360 10.141195 7.951674 13.148348 12.506561 12.473685 7.214938 4.291848 6.091311 5.846057 4.953971 4.914281 7.996513 8.199240 8.358207 1.807203 1.813916 0.000000 0.5026952 0.0982133 0.0895328 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= 248 249 249 249 249 MxSgAt= 44 MxSgA2= 44. 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15576 NPrTT= 79134 LenC2= 12136 LenP2D= 37082. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 3.30D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 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= 245 245 245 245 246 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1068.55557622236 -1068.40263189328 0.152944329081 -1068.84668311768 -0.444051224401 -1068.86249424424 -0.015811126567 -1069.00921540457 -0.146721160331 -1069.02582329069 -0.016607886112 -1069.02735264184 -0.001529351158 -1069.02751438013 -0.000161738286 -1069.02753036227 -0.000015982142 -1069.02748259502 0.000047767256 -1069.02748129453 0.000001300488 -1069.02748315875 -0.000001864225 -1069.02748316059 -0.000000001834 -1069.02748319328 -0.000000032696 -1069.02748319805 -0.000000004766 -1069.02748319820 -0.000000000151 -1069.02748319825 -0.000000000045 -1069.02748319827 -0.000000000028 -1069.02748320 18 1.065051550156e+03 -6.070318484078e+03 2.150541016429e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=621353264. IVT= 230894 IEndB= 230894 NGot= 939524096 MDV= 327475513 LenX= 327475513 LenY= 327405376 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= 34980 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.43769628e-01 -9.18550268e-01 1.26904555e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 8 8 8 8 8 7 7 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 1 -0.004060793 0.003847931 -0.006889576 -0.009742843 0.000114525 -0.006812977 -0.000877728 0.003409620 0.009159594 0.023227178 -0.019122921 -0.060996183 0.030921920 0.042177183 -0.053902424 0.005621396 0.003468349 -0.013387591 0.000627047 0.001153167 0.006280905 0.001633224 0.000267749 -0.004012603 -0.001293854 -0.016489301 -0.001465143 0.000251618 -0.000555086 0.001325208 0.000325963 0.005936901 0.002662341 0.015475777 -0.002243034 -0.003896574 0.012946972 0.006334411 0.002282002 0.003726188 0.000794692 0.011102577 0.018572302 -0.000167618 -0.005176984 -0.003194620 -0.000329058 -0.007565757 -0.003382126 -0.002695740 -0.000020524 -0.021144033 0.015862622 0.064260438 -0.022208114 -0.042100252 0.052305350 -0.014849563 0.006132917 -0.003530782 -0.013233730 0.000922108 0.000203834 0.000746920 0.009460551 0.011559237 0.001006786 -0.000770215 0.002296459 -0.001241094 -0.001683266 0.001473321 0.000760752 0.002737434 -0.002798829 -0.005944264 0.005378015 0.006143105 0.000778322 -0.001416314 0.000152918 -0.001895768 0.000970244 0.000113705 -0.005775493 0.000536606 0.001096163 0.005862051 -0.002661326 -0.001824525 0.000726263 0.004367992 0.004991558 -0.003299971 0.002063498 -0.004455672 0.001550426 -0.000807789 -0.002901390 0.001129448 0.001041356 0.002994870 -0.001703899 0.001119155 -0.000982122 -0.001938103 -0.003688306 -0.000394274 0.001632220 -0.009009424 0.005242363 -0.006744707 -0.006786327 0.000834025 0.004505182 0.003003248 -0.005249841 0.005455511 -0.005838105 -0.003169307 0.002677767 -0.002406115 -0.007731107 -0.004205853 0.000688014 0.002605658 -0.006756105 -0.003381446 0.003061670 -0.006668576 0.000363356 0.005016884 0.064260438 0.013389702 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1069.05539474344 -1069.05540718361 -0.000012440172 -1069.05540662256 0.000000561048 -1069.05540728803 -0.000000665466 -1069.05540730503 -0.000000017009 -1069.05540731248 -0.000000007441 -1069.05540731306 -0.000000000586 -1069.05540731309 -0.000000000030 -1069.05540731310 -0.000000000007 -1069.05540731 9 1.064006977879e+03 -6.020891861139e+03 2.126484324764e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=621353264. IVT= 230894 IEndB= 230894 NGot= 939524096 MDV= 327475513 LenX= 327475513 LenY= 327405376 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= 34980 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.805400 -18.791394 -18.784027 -18.738794 -18.734274 -14.039446 -14.029730 -10.031558 -10.011158 -9.978011 -9.972825 -9.971681 -9.958175 -9.943373 -9.938492 -9.934368 -9.928211 -9.916526 -9.912109 -9.895848 -9.891766 -9.882761 -0.985067 -0.968810 -0.966998 -0.949868 -0.944077 -0.860716 -0.832991 -0.786881 -0.718244 -0.706179 -0.695454 -0.663697 -0.655007 -0.638989 -0.622239 -0.602114 -0.572298 -0.554679 -0.545072 -0.526997 -0.520162 -0.515542 -0.491680 -0.469476 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0.51296 0.24422 0.51300 0.27646 0.50757 0.22451 0.51411 0.25634 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 O O O O O N N 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 H -0.297339 -0.286475 -0.293336 -0.220076 -0.222542 -0.389895 -0.498550 -0.337042 -0.390884 -0.350093 -0.684578 0.359916 0.063287 0.301680 0.235851 -0.544861 -0.524746 0.288126 0.174196 -0.515913 -0.534070 -0.523341 0.194341 0.238022 0.206928 0.255151 0.187410 0.195575 0.295875 0.208965 0.214494 0.218508 0.289484 0.242250 0.312138 0.263195 0.222558 0.229339 0.232629 0.232997 0.242817 0.210544 0.267918 0.229547 0.00000 -9.32674550e-01 1.68878847e+00 9.69941178e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.3706 4.2925 2.4653 5.4885 -111.2098 -143.5217 -115.9592 14.2089 20.8988 -1.2890 12.3538 -19.9582 7.6044 14.2089 20.8988 -1.2890 -101.5240 261.4052 -73.5629 -55.2751 79.2445 19.8662 -64.7892 95.0293 -12.1374 -29.3518 -11651.5464 -1187.0132 -1915.1639 -85.1374 -320.4239 -230.3716 37.2012 -446.1672 52.3998 -2417.6408 -2262.9107 -577.9156 26.8690 -143.5479 -138.0340 0 -1069.0554073 5.003E-9 1.971E-5 9.1847266,-14.8383985,5.6536719,10.563993,15.5377805,-0.9583049 C01 [X(C15H22N2O5)] -0.9326746 1.6887885 0.9699412 @ 0.000040498 -0.000040936 -0.000001417 -0.000027025 -0.000008653 -0.000024259 -0.000013189 0.000063505 -0.000065815 0.000005252 -0.000019586 -0.000022250 0.000012604 -0.000020930 -0.000003776 0.000022363 0.000022105 0.000025625 -0.000022542 -0.000002293 -0.000029523 0.000012997 0.000004066 0.000021444 -0.000010278 -0.000008434 0.000006824 0.000005008 0.000020553 -0.000006956 0.000004745 -0.000003681 0.000015690 -0.000052783 0.000035184 -0.000004685 -0.000038273 0.000035342 -0.000028230 0.000017369 -0.000009476 0.000049622 -0.000022433 -0.000008919 0.000066685 0.000030801 -0.000012628 0.000010379 0.000001256 -0.000033208 0.000032271 -0.000018754 0.000018537 0.000011496 0.000038394 0.000005486 0.000012104 -0.000005174 0.000018738 0.000018026 0.000008145 0.000004378 0.000000802 0.000023174 -0.000077526 -0.000027645 0.000002182 0.000002374 -0.000006534 -0.000009085 -0.000009118 0.000006756 0.000004424 -0.000002231 -0.000005119 0.000004933 -0.000003244 0.000001956 -0.000003456 -0.000002683 -0.000001227 -0.000000531 -0.000001292 -0.000001333 -0.000006744 0.000005706 -0.000009491 -0.000006758 0.000002807 -0.000002200 -0.000001336 -0.000000341 -0.000003223 0.000000005 0.000002601 -0.000002934 -0.000012776 0.000001816 -0.000001045 -0.000001762 0.000011238 -0.000008870 0.000003139 -0.000006249 0.000011111 0.000005673 -0.000007025 -0.000008563 0.000003814 -0.000000649 -0.000006649 0.000006674 0.000001758 -0.000005813 -0.000003169 -0.000002637 -0.000002326 -0.000006376 -0.000003406 -0.000002497 0.000000786 -0.000003786 -0.000005875 -0.000000948 0.000016373 -0.000010813 0.000011860 0.000014833 0.000009796 -0.000002703 0.000001527 -0.000001518 288.1708999999998 AuxInfo=1/0/N:11,21,22,20,10,8,9,16,17,12,14,15,13,19,18,6,7,5,4,2,3,1/E:(2,3)(8,9)(11,12)(20,21)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1/rA:44OOOO1O1NNCCCCC3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s6s8;s8;s10;;s1;s2s13;s3s13;s12s14;s12s15;s4s6s7;s5s7s12;s1;s2;s3;s8;s8;s9;s9;s10;s10;s6;s11;s11;s11;s16;s17;s7;s20;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000201888 EM64L-G09RevD.01 8-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C15H22N2O5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 288.1708999999998 0 1 AuxInfo=1/0/N:11,21,22,20,10,8,9,16,17,12,14,15,13,19,18,6,7,5,4,2,3,1/E:(2,3)(8,9)(11,12)(20,21)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1/rA:44OOOO1O1NNCCCCC3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s6s8;s8;s10;;s1;s2s13;s3s13;s12s14;s12s15;s4s6s7;s5s7s12;s1;s2;s3;s8;s8;s9;s9;s10;s10;s6;s11;s11;s11;s16;s17;s7;s20;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25316.inp" -scrdir="/scratch/" chk=000201888-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 000201888 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 16 16 16 16 16 14 14 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 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 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 1.0078250 0 0 0 0 0 2 2 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 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 (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| 0.000098 0.000038 0.068256 0.025895 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.254019e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1761.3451164394 264 616 264 83 83 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 44 44 44 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 0 288.1708999999998 AuxInfo=1/0/N:11,21,22,20,10,8,9,16,17,12,14,15,13,19,18,6,7,5,4,2,3,1/E:(2,3)(8,9)(11,12)(20,21)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1/rA:44OOOO1O1NNCCCCC3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s6s8;s8;s10;;s1;s2s13;s3s13;s12s14;s12s15;s4s6s7;s5s7s12;s1;s2;s3;s8;s8;s9;s9;s10;s10;s6;s11;s11;s11;s16;s17;s7;s20;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.806977 0.000000 2.854475 4.886096 0.000000 8.594331 7.917547 7.234861 0.000000 6.476650 5.159671 6.072563 3.006014 0.000000 8.685707 8.427834 6.953677 2.338500 4.167566 0.000000 6.524651 6.161680 5.145972 2.385013 2.346780 2.342891 0.000000 11.005361 10.376016 9.454339 3.492287 5.642605 2.531124 4.575112 0.000000 10.141043 9.841581 8.326213 2.854104 5.293570 1.475349 3.734409 1.547203 0.000000 11.110979 10.477232 9.662000 4.597648 6.149384 3.129698 5.049284 1.545334 2.593786 0.000000 12.218523 11.321403 10.985580 5.647061 6.977188 4.557754 6.278785 2.568708 3.963906 1.544231 0.000000 4.250745 3.760256 3.702773 4.425143 2.424730 4.779898 2.462086 6.937707 6.194490 7.243597 8.331466 0.000000 1.402215 2.399761 2.486649 7.213492 5.095815 7.368993 5.160802 9.655383 8.821703 9.809840 10.912183 2.849396 0.000000 2.492205 1.403017 3.768315 6.770253 4.233287 7.177641 4.893998 9.255534 8.608390 9.412254 10.373177 2.450016 1.432046 0.000000 2.424866 3.705716 1.405152 6.453711 4.867543 6.393183 4.326231 8.806113 7.826270 9.010661 10.236564 2.452925 1.424232 2.456947 0.000000 3.765592 2.480629 4.230906 5.457584 2.831170 5.999907 3.714720 7.964375 7.391037 8.188984 9.120729 1.416124 2.464886 1.407764 2.829560 0.000000 3.725553 4.228603 2.395512 5.055438 3.704427 5.030442 2.920846 7.430675 6.459015 7.715839 8.955538 1.413542 2.463018 2.827915 1.413781 2.446747 0.000000 7.944639 7.478591 6.447627 1.255677 2.943967 1.391928 1.440014 3.337354 2.490877 4.122591 5.358990 3.831006 6.577557 6.256118 5.719321 5.001872 4.306826 0.000000 5.756067 4.965053 4.971711 3.023488 1.261016 3.645491 1.410650 5.595645 4.967929 6.033399 7.077165 1.506876 4.354062 3.795208 3.862128 2.484755 2.577798 2.532509 0.000000 1.482459 2.930301 3.979295 9.367699 7.125039 9.753493 7.498680 12.037907 11.184082 12.246825 13.319868 5.124344 2.462937 3.103990 3.581221 4.427444 4.778856 8.874052 6.579100 0.000000 4.275561 1.468728 6.192950 7.941451 4.984355 8.651188 6.461144 10.329189 9.991734 10.421769 11.094450 4.280240 3.742838 2.452397 4.908131 2.864638 5.119530 7.638790 5.141804 4.274785 0.000000 2.932643 5.349170 1.480450 8.461241 7.211289 7.907992 6.242676 10.371564 9.286813 10.396720 11.696970 4.802857 3.100117 4.459724 2.468414 5.152032 3.579379 7.563438 6.108799 4.173504 6.730100 0.000000 12.041705 11.430104 10.407186 4.205735 6.594714 3.455274 5.563282 1.109285 2.163629 2.178644 2.788088 7.957803 10.689923 10.303098 9.807236 9.001050 8.422967 4.244309 6.594131 13.055097 11.366751 11.346591 0.000000 10.772879 9.896823 9.446525 3.003187 4.980756 2.775330 4.362000 1.106675 2.170359 2.188084 2.818613 6.593203 9.392016 8.850012 8.664136 7.500843 7.273074 3.116732 5.159337 11.716443 9.724989 10.435825 1.778236 0.000000 10.549281 10.491097 8.532236 3.844579 6.210330 2.101587 4.397497 2.192325 1.107229 2.839754 4.265538 6.818626 9.287014 9.214734 8.192332 8.079899 6.888006 3.334797 5.732508 11.663814 10.747162 9.395172 2.526105 3.093898 0.000000 10.364835 10.063116 8.515310 2.519183 5.358044 2.083184 3.956823 2.179305 1.103684 3.532609 4.744321 6.377370 9.035943 8.820829 8.031552 7.585812 6.648806 2.592330 5.112383 11.308629 10.207830 9.595400 2.457742 2.496448 1.791822 0.000000 11.470758 11.075888 9.827351 5.268200 6.945451 3.456938 5.546391 2.182227 2.814060 1.110378 2.182318 7.771892 10.216687 9.956409 9.317202 8.803067 8.065900 4.673356 6.666406 12.674175 11.134879 10.478476 2.539702 3.101371 2.607130 3.806040 0.000000 10.164905 9.508314 8.846790 4.391754 5.454395 2.818641 4.376521 2.182957 2.848997 1.109378 2.175030 6.399147 8.883264 8.471159 8.144069 7.287308 6.895238 3.712592 5.279457 11.322973 9.468516 9.527597 3.095861 2.533895 3.194448 3.856854 1.781211 0.000000 8.382798 8.239158 6.649796 3.223253 4.449632 1.021162 2.488073 2.997619 2.158309 3.088684 4.550300 4.709580 7.116161 6.995011 6.131816 5.908717 4.850534 2.090504 3.778149 9.553628 8.527594 7.448802 3.974624 3.367392 2.425389 2.986991 3.260714 2.533120 0.000000 13.174176 12.311824 11.830228 6.149557 7.795240 5.153590 7.055422 2.835331 4.272111 2.197859 1.106338 9.219192 11.853612 11.335607 11.125790 10.058885 9.813041 5.995322 7.915002 14.262760 12.084598 12.579849 2.600297 3.185896 4.468265 4.912945 2.545834 3.103056 5.262829 0.000000 12.441045 11.557681 11.285430 6.510771 7.550580 5.223678 6.835237 3.534196 4.790220 2.204749 1.105428 8.745509 11.184502 10.658518 10.548503 9.473181 9.339066 6.081750 7.599321 13.595712 11.331326 11.874122 3.808313 3.832173 4.964865 5.672304 2.532427 2.521273 5.017478 1.787653 0.000000 12.044397 10.913802 11.018648 5.404880 6.490809 4.738674 6.166840 2.828157 4.285634 2.195694 1.105869 8.084834 10.715506 10.046261 10.153077 8.752901 8.865001 5.268862 6.776820 13.066325 10.560373 11.790051 3.140116 2.626893 4.826723 4.941687 3.107019 2.537918 4.837014 1.785425 1.787686 0.000000 4.680522 2.785362 5.322011 5.380684 2.449978 6.152046 3.979233 7.845070 7.460472 8.075913 8.856386 2.149957 3.470653 2.196088 3.922116 1.093375 3.419342 5.084087 2.615613 5.178782 2.570662 6.229226 8.866778 7.253429 8.253501 7.641958 8.801697 7.192151 6.136691 9.794557 9.222540 8.368128 0.000000 4.564169 5.320338 2.542732 4.738373 4.096033 4.477621 2.686029 6.976999 5.847296 7.328477 8.675053 2.209682 3.428456 3.920785 2.140539 3.458815 1.095265 3.917065 2.870111 5.635811 6.200252 3.751088 7.914216 6.949324 6.160936 6.008421 7.569553 6.597478 4.316018 9.463824 9.098611 8.694783 4.346017 0.000000 6.188450 6.233392 4.504299 3.209792 3.225299 2.517298 1.022175 4.966131 3.963736 5.284717 6.621824 2.569185 4.900194 4.896490 3.877871 3.922703 2.536061 2.112275 2.089177 7.289396 6.731766 5.505983 5.949338 4.958269 4.389627 4.297063 5.597756 4.573016 2.351856 7.407478 7.084498 6.656259 4.412837 2.060125 0.000000 2.134883 2.263820 4.788078 9.430246 6.945945 9.947011 7.644552 12.110839 11.374724 12.300116 13.275686 5.193491 2.792558 2.903886 4.117539 4.232257 5.143226 9.000900 6.576682 1.101432 3.430447 5.042251 13.140747 11.703962 11.934923 11.508340 12.807545 11.357073 9.769730 14.238915 13.541225 12.939670 4.787751 6.109737 7.557409 0.000000 2.131177 3.467428 3.901082 9.080139 7.020568 9.630038 7.372759 11.943366 11.015453 12.287430 13.408209 5.088342 2.744476 3.407246 3.595664 4.542940 4.693012 8.684262 6.478618 1.105899 4.724883 4.383134 12.917784 11.611761 11.506748 11.036022 12.719484 11.424829 9.529852 14.302557 13.767391 13.153296 5.305904 5.455524 7.201610 1.813903 0.000000 2.059520 3.825893 4.469329 10.382387 8.184770 10.655891 8.447712 12.978324 12.095047 13.136849 14.227461 6.112946 3.334490 4.099632 4.340796 5.456042 5.644768 9.839679 7.592322 1.100455 5.140231 4.343468 14.000943 12.700052 12.519767 12.246340 13.516027 12.196925 10.402917 15.181408 14.461585 14.009707 6.218452 6.434381 8.161069 1.812198 1.807946 0.000000 4.773981 2.131442 6.434366 7.634407 4.662991 8.183810 6.130165 9.723566 9.504610 9.695290 10.287164 4.176890 4.093002 2.762526 5.102766 2.839452 5.135334 7.263996 4.867150 5.054953 1.106194 6.920306 10.776047 9.125141 10.258608 9.813367 10.420715 8.714875 7.998419 11.303448 10.459363 9.745531 2.371060 6.182488 6.419022 4.306691 5.570288 5.897493 0.000000 4.797348 2.135636 6.465499 7.485121 4.550416 8.478732 6.278432 10.088679 9.755860 10.329366 10.991663 4.211004 4.118707 2.780692 5.151892 2.854846 5.185905 7.349297 4.889298 4.662342 1.106271 7.207331 11.081927 9.410734 10.578467 9.864544 11.098657 9.445113 8.486547 11.931526 11.326507 10.401674 2.350094 6.220137 6.681994 3.849450 4.870166 5.619232 1.808464 0.000000 4.684345 2.049848 6.935633 9.027092 6.057713 9.738420 7.556323 11.385845 11.078890 11.438510 12.061198 5.348734 4.449202 3.327704 5.735216 3.937016 6.102491 8.735963 6.241424 4.449031 1.099692 7.334973 12.424428 10.768056 11.831825 11.303024 12.155749 10.470977 9.592853 13.063339 12.257742 11.503940 3.664033 7.193630 7.804283 3.450765 5.001748 5.157912 1.805821 1.806695 0.000000 3.480330 5.552266 2.131489 8.319705 7.114436 7.510493 6.009399 9.900338 8.887659 9.780206 11.050005 4.781808 3.451608 4.636857 2.779585 5.190972 3.634912 7.313695 5.987167 4.873613 6.839181 1.107432 10.892690 10.020047 8.946558 9.314023 9.816370 8.880213 6.932606 11.954530 11.146010 11.190019 6.221855 3.764802 5.206544 5.607873 5.222231 5.079131 6.853870 7.396906 7.475790 0.000000 2.234098 4.870955 2.137324 9.123250 7.560309 8.717358 6.897086 11.151159 10.133205 11.155273 12.394591 5.142354 2.871597 4.239267 2.775085 5.193756 4.094612 8.275197 6.561423 3.385279 6.305086 1.101443 12.155680 11.140137 10.309916 10.438751 11.300644 10.240665 8.268089 13.315877 12.548824 12.419577 6.235859 4.499068 6.254637 4.267412 3.772067 3.390015 6.588845 6.864873 6.771434 1.810924 0.000000 3.818250 6.365873 2.058380 9.018032 8.038186 8.394864 6.888361 10.885730 9.705192 10.951841 12.312823 5.661374 4.081246 5.471816 3.339868 6.126398 4.340599 8.126802 6.892612 4.879669 7.766464 1.100542 11.811494 11.024929 9.718336 9.973210 10.949359 10.141195 7.951675 13.148348 12.506562 12.473685 7.214938 4.291847 6.091311 5.846057 4.953971 4.914281 7.996513 8.199240 8.358206 1.807204 1.813916 0.000000 C15H22N2O5 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 0 288.1708999999998 AuxInfo=1/0/N:11,21,22,20,10,8,9,16,17,12,14,15,13,19,18,6,7,5,4,2,3,1/E:(2,3)(8,9)(11,12)(20,21)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1/rA:44OOOO1O1NNCCCCC3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s6s8;s8;s10;;s1;s2s13;s3s13;s12s14;s12s15;s4s6s7;s5s7s12;s1;s2;s3;s8;s8;s9;s9;s10;s10;s6;s11;s11;s11;s16;s17;s7;s20;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5026952 0.0982133 0.0895328 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15576 NPrTT= 79134 LenC2= 12136 LenP2D= 37082. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 3.30D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 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= 245 245 246 246 246 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1068.58000851132 -1068.24500086447 0.335007646849 -1068.85458972411 -0.609588859641 -1068.96366383295 -0.109074108841 -1069.03669125341 -0.073027420459 -1069.05400974347 -0.017318490053 -1069.05525410567 -0.001244362205 -1069.05538503412 -0.000130928446 -1069.05540245015 -0.000017416032 -1069.05538317626 0.000019273885 -1069.05538109053 0.000002085731 -1069.05538385508 -0.000002764548 -1069.05538381627 0.000000038811 -1069.05538387355 -0.000000057283 -1069.05538387858 -0.000000005028 -1069.05538387880 -0.000000000221 -1069.05538387887 -0.000000000065 -1069.05538387890 -0.000000000036 -1069.05538388 18 1.064007061236e+03 -6.020892034498e+03 2.126484472943e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=621353704. IVT= 231334 IEndB= 231334 NGot= 939524096 MDV= 327475073 LenX= 327475073 LenY= 327404936 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= 34980 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= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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= 939523388 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=621135438. 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= 34980 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.50D-14 1.00D-09 XBig12= 4.81D+02 1.19D+01. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.50D-14 1.00D-09 XBig12= 1.84D+02 2.27D+00. 132 vectors produced by pass 2 Test12= 1.50D-14 1.00D-09 XBig12= 5.96D-01 6.30D-02. 132 vectors produced by pass 3 Test12= 1.50D-14 1.00D-09 XBig12= 2.58D-04 1.01D-03. 80 vectors produced by pass 4 Test12= 1.50D-14 1.00D-09 XBig12= 3.10D-08 1.73D-05. 8 vectors produced by pass 5 Test12= 1.50D-14 1.00D-09 XBig12= 2.54D-12 1.41D-07. 2 vectors produced by pass 6 Test12= 1.50D-14 1.00D-09 XBig12= 9.07D-16 2.11D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 618 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 211.56 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 290.060 -2.890 209.305 -13.816 -6.025 135.311 436.655 2.745 408.680 -47.277 -31.275 232.785 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3543.500S Wed Nov 8 19:18:26 2017 -18.80540 -18.79139 -18.78402 -18.73880 -18.73427 -14.03945 -14.02972 -10.03156 -10.01116 -9.97801 -9.97283 -9.97168 -9.95818 -9.94337 -9.93849 -9.93436 -9.92821 -9.91653 -9.91210 -9.89585 -9.89177 -9.88276 -0.98507 -0.96881 -0.96700 -0.94986 -0.94408 -0.86071 -0.83299 -0.78687 -0.71824 -0.70618 -0.69545 -0.66370 -0.65501 -0.63899 -0.62224 -0.60211 -0.57230 -0.55468 -0.54507 -0.52700 -0.52016 -0.51554 -0.49168 -0.46947 -0.46028 -0.44145 -0.43676 -0.42705 -0.42476 -0.41062 -0.40836 -0.40167 -0.39568 -0.39294 -0.38992 -0.38326 -0.37996 -0.37638 -0.37147 -0.35946 -0.35314 -0.34954 -0.34122 -0.33781 -0.33236 -0.32030 -0.31042 -0.30552 -0.30155 -0.29106 -0.28607 -0.28404 -0.27745 -0.24583 -0.24333 -0.23554 -0.22806 -0.21288 -0.20549 -0.19989 -0.19504 -0.08042 -0.03700 -0.01843 0.01096 0.02002 0.03665 0.04831 0.05751 0.07030 0.08534 0.08697 0.09583 0.10259 0.10455 0.11748 0.12258 0.12613 0.12743 0.13296 0.14707 0.14802 0.15252 0.15356 0.16016 0.16152 0.16509 0.16711 0.17036 0.17244 0.17630 0.18137 0.18310 0.19093 0.19436 0.19784 0.20719 0.21128 0.21411 0.21618 0.21888 0.22425 0.22925 0.23792 0.24400 0.25330 0.25455 0.26661 0.26791 0.26951 0.27470 0.27924 0.28804 0.28981 0.29725 0.29930 0.30204 0.30391 0.30972 0.31342 0.32127 0.32211 0.33787 0.34496 0.35127 0.35871 0.36382 0.37104 0.37680 0.38062 0.38624 0.39906 0.40658 0.41763 0.42117 0.42839 0.43610 0.44507 0.44885 0.45473 0.46551 0.46867 0.47120 0.48805 0.49579 0.50024 0.52078 0.53629 0.55664 0.56733 0.58234 0.59166 0.60204 0.60713 0.62852 0.64279 0.65962 0.67461 0.69232 0.70491 0.73757 0.74756 0.75910 0.76354 0.77682 0.78437 0.79952 0.82059 0.82164 0.83472 0.84310 0.85394 0.86612 0.87670 0.87943 0.89014 0.90316 0.90890 0.92459 0.93557 0.94896 0.96236 0.96863 0.98565 0.99659 1.01295 1.01975 1.03333 1.04135 1.04838 1.05507 1.07116 1.07961 1.08727 1.08907 1.09698 1.10743 1.11525 1.11885 1.12316 1.12807 1.14205 1.17640 1.17947 1.18659 1.19620 1.20458 1.21092 1.23204 1.25188 1.31004 1.36731 1.38933 1.41880 1.45564 1.67942 1.71736 1.72368 1.73931 1.79997 22.26281 22.39842 22.48762 22.50405 22.50765 22.52115 22.52565 22.57483 22.58425 22.60279 22.64137 22.66189 22.67018 22.70767 22.78966 31.45812 31.49278 41.53637 41.54940 41.55050 41.56292 41.56919 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 O O O O O N N 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 H -0.297388 -0.286505 -0.293403 -0.219998 -0.222463 -0.389896 -0.498388 -0.336907 -0.390918 -0.350132 -0.684552 0.360036 0.063338 0.301808 0.236001 -0.544998 -0.524956 0.287952 0.173966 -0.515784 -0.534101 -0.523272 0.194314 0.237986 0.206911 0.255163 0.187408 0.195579 0.295873 0.208959 0.214492 0.218502 0.289502 0.242285 0.312142 0.263185 0.222523 0.229306 0.232631 0.232998 0.242831 0.210533 0.267903 0.229534 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 O O O O O N N C C C C C C C C C C C C C C C -0.297388 -0.286505 -0.293403 -0.219998 -0.222463 -0.094024 -0.186246 0.095394 0.071156 0.032855 -0.042599 0.360036 0.063338 0.301808 0.236001 -0.255497 -0.282671 0.287952 0.173966 0.199230 0.174359 0.184698 0.00000 -7.36064080e-01 -9.22249357e-01 1.80843313e+00 2.90060318e+02 -2.89020816e+00 2.09304752e+02 -1.38163808e+01 -6.02450994e+00 1.35310653e+02 -6.0380 -4.2523 -2.5400 -0.0009 -0.0008 -0.0004 14.6567 19.1996 31.4411 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.0174 18.9326 31.4194 40.3079 56.7198 61.0509 68.8519 70.6679 86.2277 98.8387 107.1881 120.6264 140.2211 159.2144 162.5807 170.6265 196.5485 210.5415 221.6903 225.0601 236.3112 244.1562 274.1057 294.1090 295.9888 308.3717 323.9699 349.9262 403.6624 405.7132 439.3277 484.4794 489.1841 523.0217 525.0398 557.2355 572.1659 594.9418 631.0758 646.0266 687.4720 706.8518 734.5018 744.8322 765.9656 780.0503 834.4004 847.0056 858.6159 869.8666 892.9456 908.7547 920.5121 949.5701 969.7866 974.4028 1000.2616 1049.0315 1065.9076 1083.7824 1108.5323 1110.0072 1111.5078 1112.7141 1121.8066 1137.0940 1148.4316 1152.1799 1158.8351 1167.3335 1195.8405 1218.6940 1227.9363 1230.6932 1264.6931 1288.4016 1305.3878 1313.8964 1349.2877 1365.7725 1376.3887 1391.3243 1397.8471 1416.0945 1426.0483 1435.1560 1443.8392 1447.7468 1454.7733 1456.9888 1459.6157 1466.7137 1470.4395 1471.7464 1475.2608 1478.5751 1480.9601 1482.3289 1485.7800 1486.1863 1572.2695 1595.9137 1614.7869 1675.5282 2957.2383 2972.4996 2975.6309 2975.6770 2980.6648 2985.9768 2997.4533 3004.2126 3049.9472 3065.1122 3072.4024 3074.9725 3077.5181 3086.4782 3094.9090 3130.3852 3130.9507 3131.3304 3143.9937 3170.7226 3532.0162 3549.0207 4.2272 5.0356 4.4268 3.9464 2.9918 1.9699 5.4875 3.0488 2.4327 3.2171 3.3042 2.9112 1.9869 3.3002 1.6898 1.6620 2.6548 2.3265 2.9867 4.6032 1.3739 2.6559 2.0228 4.4076 2.7364 3.4697 5.6972 4.5890 6.0335 4.4333 3.9465 1.5053 4.5501 5.8381 2.4947 1.4156 3.2433 4.0578 5.0912 4.9043 7.7310 4.4873 1.2635 4.0913 4.8691 2.5787 2.5651 1.9496 2.0047 3.5215 1.6327 2.7008 3.3316 8.8138 3.0405 1.8130 4.2352 3.0378 6.3427 2.4207 1.2414 1.2419 1.2572 2.3372 2.4734 1.8999 1.5722 1.4382 1.4689 2.0301 2.7263 1.7194 1.4810 1.5721 1.3517 1.1077 3.3582 1.4598 1.4276 1.3724 4.9601 1.2119 2.9763 1.5129 1.5913 1.2944 1.3522 1.1431 1.1236 1.0812 1.0838 1.0538 1.4186 1.2110 1.3124 1.0481 1.6278 1.1062 1.0658 1.0745 7.9321 6.3463 6.4118 8.2861 1.0590 1.0320 1.0354 1.0357 1.0626 1.0318 1.0655 1.0969 1.0998 1.1045 1.1001 1.1000 1.1011 1.0966 1.1009 1.1010 1.1049 1.1048 1.0914 1.0906 1.0766 1.0774 0.0005 0.0011 0.0026 0.0038 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