Gaussian 09 GINC-KIMIK2064 CBGUSER 000254741 EM64L-G09RevD.01 13-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 280.14559999999983 0 1 AuxInfo=1/0/N:15,21,18,10,8,9,11,12,14,16,19,13,20,17,5,7,6,1,2,3,4/CRV:13.3,14.3,16.1,17.1/rA:47OOOOOO1O1CCCCCCCCCC3CCC3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1s8;s8;s1;s2s11;s4;s2;s10;s3s14;s3s6s13;s13;s5;s4s7s19;s19;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s15;s15;s15;s16;s16;s18;s18;s18;s19;s21;s21;s21;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3264.inp" -scrdir="/scratch/" chk=000254741.chk nprocshared=4 mem=3GB #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 000254741 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 16 16 16 16 16 16 16 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 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 2 2 3 3 4 4 5 5 6 7 8 8 8 8 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 18 18 18 19 19 19 21 21 21 9 11 12 14 16 17 13 20 19 47 17 20 9 10 22 23 24 25 15 26 27 12 28 29 30 31 17 18 32 16 33 34 35 36 37 38 39 40 41 42 20 21 43 44 45 46 1.4523 1.45 1.4406 1.4425 1.4621 1.37 1.4562 1.3796 1.4166 0.9878 1.2068 1.2028 1.5279 1.5321 1.1078 1.1159 1.1027 1.1075 1.5256 1.1178 1.1078 1.5271 1.1027 1.1089 1.1067 1.107 1.5342 1.5127 1.1182 1.5299 1.1077 1.1046 1.0964 1.0963 1.0961 1.1029 1.1076 1.1118 1.1002 1.0973 1.5399 1.5177 1.1322 1.0988 1.1001 1.0992 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 9 12 16 13 19 9 9 9 10 10 22 1 1 1 8 8 24 8 8 8 15 15 26 1 1 1 12 12 28 2 2 2 11 11 30 4 4 4 17 17 18 2 2 2 16 16 33 10 10 10 35 35 36 3 3 3 14 14 38 3 3 6 13 13 13 40 40 41 5 5 5 20 20 21 4 4 7 19 19 19 44 44 45 1 2 3 4 5 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 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 21 21 21 11 14 17 20 47 10 22 23 22 23 23 8 24 25 24 25 25 15 26 27 26 27 27 12 28 29 28 29 29 11 30 31 30 31 31 17 18 32 18 32 32 16 33 34 33 34 34 35 36 37 36 37 37 14 38 39 38 39 39 6 13 13 40 41 42 41 42 42 20 21 43 21 43 43 7 19 19 44 45 46 45 46 46 113.0065 115.4067 118.4175 119.1149 111.2915 111.1214 109.6513 109.2125 110.8818 110.363 105.4468 103.8764 108.6652 109.0648 112.5956 112.3009 110.0635 111.7175 109.7424 109.9898 109.4461 109.747 106.0368 104.056 109.097 109.3189 112.2135 112.2038 109.7502 112.3977 101.0085 109.7132 112.2767 110.9642 110.0702 104.4401 105.1056 110.0083 112.957 110.0419 113.7344 107.001 111.9557 104.3199 111.2267 112.3401 109.7947 111.2003 111.6629 111.6923 107.3662 107.2677 107.4108 107.2322 102.2676 110.7581 113.8346 111.8663 110.4156 123.1686 108.7781 128.035 110.8346 111.3345 111.5135 107.6161 106.9246 108.4266 108.5964 112.9077 103.1066 108.9526 110.1799 112.9261 122.8146 106.8115 130.3728 112.6015 111.7869 110.6294 106.8745 107.0658 107.6098 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 11 11 11 9 9 9 14 14 14 12 12 12 17 17 17 16 16 20 20 20 13 13 47 47 47 10 10 10 22 22 22 23 23 23 9 9 9 22 22 22 23 23 23 8 8 8 26 26 26 27 27 27 1 1 1 28 28 28 29 29 29 4 4 18 18 32 32 4 4 4 17 17 17 32 32 32 2 2 2 33 33 33 34 34 34 5 5 21 21 43 43 5 5 5 20 20 20 43 43 43 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 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 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 9 9 9 11 11 11 12 12 12 14 14 14 16 16 16 17 17 13 13 13 20 20 19 19 19 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 15 15 15 12 12 12 12 12 12 12 12 12 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 16 16 16 16 16 16 16 16 16 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 8 24 25 12 28 29 11 30 31 16 33 34 14 38 39 6 13 17 18 32 7 19 20 21 43 1 24 25 1 24 25 1 24 25 15 26 27 15 26 27 15 26 27 35 36 37 35 36 37 35 36 37 2 30 31 2 30 31 2 30 31 3 6 3 6 3 6 40 41 42 40 41 42 40 41 42 3 38 39 3 38 39 3 38 39 4 7 4 7 4 7 44 45 46 44 45 46 44 45 46 -177.7003 62.2204 -57.7706 -178.7017 -58.7608 61.2598 67.6725 -172.4684 -56.296 -119.2085 2.8961 121.5649 -99.9912 139.9811 22.3241 -7.8985 173.5461 -101.0536 139.8235 17.0056 -5.4349 174.8895 64.313 -56.631 -178.8118 -173.6167 -56.2376 68.6743 -50.6816 66.6976 -168.3905 64.4017 -178.2191 -53.3072 -176.8045 -55.225 61.0625 60.9714 -177.4491 -61.1616 -55.4946 66.0849 -177.6276 -179.2226 -59.3191 60.9793 59.0269 178.9304 -60.7712 -56.9502 62.9533 -176.7484 -103.8073 143.1123 19.4637 138.3824 25.302 -98.3466 14.2623 -98.818 137.5334 -160.7565 20.7787 -47.0958 134.4395 81.2072 -97.2576 45.0696 164.8232 -73.9307 -68.1868 51.5668 172.8129 165.456 -74.7904 46.4557 137.9362 -109.7159 16.3136 15.3758 127.7237 -106.2467 -108.1556 4.1923 130.2219 132.3257 -47.3164 -104.3227 76.0351 20.0809 -159.5612 63.6165 -176.0518 -56.1443 -57.1247 63.2069 -176.8855 -179.8948 -59.5631 60.3444 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 239 282 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 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= 15931 NPrTT= 79920 LenC2= 14264 LenP2D= 44404. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 2.95D-03 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 Using GEDIIS/GDIIS optimizer. local minimum Step number 168 out of a maximum of 239 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00108 0.00130 0.00174 0.00180 0.00240 0.00289 0.00327 0.00413 0.00466 0.00536 0.00584 0.00721 0.00765 0.01052 0.01361 0.01830 0.02560 0.03214 0.03690 0.03830 0.04155 0.04393 0.04542 0.04675 0.04781 0.05110 0.05163 0.05245 0.05450 0.05461 0.05527 0.05603 0.05703 0.05756 0.05775 0.05819 0.05863 0.05955 0.06068 0.06083 0.06382 0.06530 0.07204 0.07772 0.08147 0.08326 0.08462 0.09986 0.10617 0.11080 0.11410 0.11574 0.11656 0.11909 0.12220 0.12881 0.13281 0.13597 0.13933 0.14280 0.15035 0.15210 0.15623 0.15805 0.15970 0.16007 0.16109 0.16180 0.16606 0.16974 0.17296 0.17718 0.18360 0.18612 0.19579 0.20313 0.21648 0.21860 0.22759 0.23257 0.23662 0.24886 0.25244 0.26013 0.26236 0.26714 0.27264 0.28399 0.28928 0.29618 0.29919 0.30299 0.30801 0.30926 0.31293 0.31692 0.31950 0.32109 0.32142 0.32427 0.32567 0.32682 0.32691 0.32802 0.32944 0.33015 0.33110 0.33128 0.33231 0.33390 0.33524 0.33618 0.33672 0.33804 0.33883 0.34018 0.34130 0.34175 0.34343 0.34454 0.34741 0.36222 0.36556 0.37398 0.38551 0.38973 0.41232 0.43016 0.43606 0.48855 0.51411 0.73352 0.75244 0.83523 19.51260 RFO step: Lambda=-8.38162076D-08. 1 2 3 0.00167630 0.00000243 0.00000000 0.00000121 0.00000002 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 R45 R46 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 2.78564 2.76865 2.77389 2.78163 2.83253 2.62129 2.80646 2.62587 2.75962 1.88149 2.35656 2.36980 2.89298 2.92275 2.09303 2.08883 2.10564 2.10503 2.91789 2.09609 2.09745 2.89083 2.10685 2.10251 2.08712 2.09772 2.91184 2.89618 2.08901 2.90497 2.08920 2.08944 2.08917 2.09062 2.09017 2.08116 2.08172 2.08450 2.08301 2.08349 2.88909 2.92431 2.08552 2.08658 2.08575 2.08356 1.96761 2.02875 2.06514 2.03009 1.88115 1.95623 1.89948 1.89837 1.91645 1.91851 1.87276 1.88898 1.90893 1.91255 1.93710 1.93258 1.88367 1.96071 1.90861 1.91650 1.90830 1.90918 1.85768 1.88996 1.92045 1.93540 1.90649 1.92261 1.88889 2.00122 1.81616 1.93083 1.90771 1.90251 1.90200 1.89454 1.86298 1.90348 1.97053 1.88219 1.94874 1.89151 1.94394 1.86301 1.93060 1.91298 1.92030 1.94529 1.93669 1.93455 1.88254 1.88376 1.87846 1.90056 1.83265 1.91408 1.92258 1.94194 1.94844 2.18863 1.89510 2.19945 1.93389 1.91371 1.91491 1.90388 1.89467 1.90238 1.90944 1.95167 1.86113 1.91614 1.90710 1.91728 2.16658 1.95281 2.16357 1.93161 1.93488 1.89331 1.89390 1.89840 1.91140 3.08627 0.97384 -1.08781 -3.14029 -1.05764 1.03156 1.32137 -2.87897 -0.83867 -1.89283 0.23477 2.33122 -1.90474 2.31974 0.22397 -0.01085 3.13090 -1.28001 2.87426 0.76638 -0.11594 3.00361 0.48737 -1.63925 2.54790 3.10618 -1.08212 1.00956 -1.05385 1.04103 3.13272 0.98120 3.07608 -1.11541 3.12515 -1.03593 0.99637 1.01175 3.13386 -1.11703 -1.04463 1.07747 3.10977 3.13560 -1.04912 1.03705 1.01332 3.11178 -1.08524 -1.01464 1.08382 -3.11320 -1.32693 2.92536 0.84814 2.86483 0.83394 -1.24329 0.79231 -1.23859 2.96737 3.06120 -0.08024 -1.16009 1.98166 1.00124 -2.14019 1.03742 3.13996 -1.05444 -1.04283 1.05970 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-0.00162 -0.00145 -0.00143 -0.00149 -0.00144 -0.00142 -0.00148 0.00013 0.00019 -0.00006 -0.00011 0.00001 -0.00009 0.00007 0.00006 0.00003 -0.00002 -0.00001 -0.00002 -0.00007 -0.00003 0.00001 -0.00004 -0.00002 0.00003 0.00001 0.00003 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00007 -0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00002 0.00002 0.00002 0.00000 -0.00001 0.00000 -0.00008 0.00000 0.00001 0.00003 -0.00001 0.00004 -0.00011 0.00017 0.00021 0.00002 -0.00013 0.00014 0.00008 0.00009 -0.00007 -0.00010 0.00019 -0.00004 -0.00020 -0.00004 0.00002 0.00006 0.00003 -0.00010 -0.00001 -0.00002 0.00006 0.00004 0.00027 -0.00004 -0.00004 -0.00017 -0.00007 0.00005 0.00009 -0.00009 -0.00005 -0.00015 0.00009 0.00009 -0.00011 -0.00005 -0.00003 0.00015 -0.00001 0.00004 0.00019 -0.00024 -0.00002 0.00000 0.00012 -0.00004 0.00000 -0.00007 0.00002 -0.00001 0.00005 0.00002 -0.00041 0.00009 -0.00001 0.00031 -0.00002 0.00003 -0.00002 -0.00004 0.00007 -0.00006 0.00002 0.00002 0.00000 0.00001 0.00001 -0.00005 -0.00009 0.00008 0.00000 -0.00001 0.00008 0.00015 -0.00017 0.00002 -0.00009 -0.00005 0.00016 0.00006 -0.00001 -0.00007 -0.00008 -0.00013 -0.00007 -0.00156 -0.00163 -0.00162 0.00045 0.00027 0.00030 0.00029 0.00027 0.00006 -0.00278 -0.00299 -0.00307 -0.00003 -0.00015 -0.00037 -0.00045 -0.00045 -0.00044 -0.00053 0.00050 0.00060 0.00051 -0.00065 -0.00060 -0.00053 -0.00053 -0.00048 -0.00041 -0.00053 -0.00048 -0.00041 -0.00075 -0.00083 -0.00084 -0.00090 -0.00097 -0.00099 -0.00078 -0.00086 -0.00087 -0.00026 -0.00033 -0.00034 -0.00014 -0.00021 -0.00022 -0.00022 -0.00028 -0.00029 0.00004 0.00019 0.00011 0.00003 0.00018 0.00010 0.00011 0.00027 0.00019 0.00135 0.00123 0.00130 0.00118 0.00145 0.00133 0.00013 0.00011 0.00015 0.00021 0.00019 0.00023 0.00008 0.00006 0.00010 -0.00035 -0.00030 -0.00006 -0.00019 -0.00014 0.00011 -0.00021 -0.00016 0.00009 0.00004 -0.00006 -0.00011 -0.00021 -0.00003 -0.00012 -0.00198 -0.00200 -0.00201 -0.00185 -0.00187 -0.00188 -0.00188 -0.00190 -0.00191 2.78577 2.76884 2.77383 2.78152 2.83254 2.62120 2.80653 2.62593 2.75965 1.88146 2.35655 2.36978 2.89292 2.92271 2.09304 2.08879 2.10562 2.10506 2.91790 2.09612 2.09746 2.89082 2.10686 2.10251 2.08713 2.09773 2.91183 2.89619 2.08901 2.90489 2.08919 2.08946 2.08916 2.09063 2.09016 2.08118 2.08175 2.08453 2.08300 2.08348 2.88908 2.92423 2.08552 2.08659 2.08578 2.08355 1.96765 2.02864 2.06531 2.03030 1.88116 1.95610 1.89962 1.89845 1.91654 1.91844 1.87266 1.88917 1.90888 1.91235 1.93706 1.93260 1.88373 1.96074 1.90851 1.91649 1.90828 1.90924 1.85772 1.89024 1.92041 1.93536 1.90632 1.92254 1.88894 2.00132 1.81607 1.93078 1.90756 1.90260 1.90209 1.89443 1.86293 1.90345 1.97068 1.88218 1.94878 1.89170 1.94371 1.86299 1.93060 1.91310 1.92026 1.94529 1.93662 1.93456 1.88253 1.88382 1.87847 1.90015 1.83274 1.91407 1.92289 1.94191 1.94847 2.18861 1.89506 2.19952 1.93383 1.91374 1.91494 1.90388 1.89468 1.90238 1.90939 1.95158 1.86121 1.91614 1.90709 1.91736 2.16673 1.95264 2.16359 1.93152 1.93483 1.89347 1.89396 1.89839 1.91133 3.08619 0.97371 -1.08787 3.14133 -1.05928 1.02994 1.32183 -2.87871 -0.83837 -1.89254 0.23503 2.33129 -1.90752 2.31675 0.22090 -0.01088 3.13075 -1.28037 2.87381 0.76593 -0.11638 3.00308 0.48787 -1.63865 2.54840 3.10553 -1.08272 1.00903 -1.05438 1.04055 3.13231 0.98067 3.07560 -1.11583 3.12440 -1.03676 0.99553 1.01086 3.13289 -1.11802 -1.04542 1.07661 3.10890 3.13534 -1.04946 1.03670 1.01318 3.11157 -1.08546 -1.01486 1.08353 -3.11349 -1.32689 2.92556 0.84825 2.86486 0.83412 -1.24319 0.79242 -1.23832 2.96756 3.06255 -0.07901 -1.15879 1.98284 1.00270 -2.13886 1.03755 3.14007 -1.05429 -1.04262 1.05989 -3.13447 3.11622 -1.06445 1.02437 -2.83080 -0.82972 1.34094 1.31680 -2.96530 -0.79464 -0.80365 1.19744 -2.91509 2.81299 -0.35069 -1.32249 1.79701 0.78135 -2.38233 1.12585 -3.05491 -0.95559 -0.99679 1.10564 -3.07823 -3.09441 -0.99198 1.10734 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000103 0.000017 0.005995 0.001676 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.263963e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 2 2 3 3 4 4 5 5 6 7 8 8 8 8 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 18 18 18 19 19 19 21 21 21 9 11 12 14 16 17 13 20 19 47 17 20 9 10 22 23 24 25 15 26 27 12 28 29 30 31 17 18 32 16 33 34 35 36 37 38 39 40 41 42 20 21 43 44 45 46 1.4741 1.4651 1.4679 1.472 1.4989 1.3871 1.4851 1.3896 1.4603 0.9956 1.247 1.254 1.5309 1.5467 1.1076 1.1054 1.1143 1.1139 1.5441 1.1092 1.1099 1.5298 1.1149 1.1126 1.1045 1.1101 1.5409 1.5326 1.1055 1.5372 1.1056 1.1057 1.1055 1.1063 1.1061 1.1013 1.1016 1.1031 1.1023 1.1025 1.5288 1.5475 1.1036 1.1042 1.1037 1.1026 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 9 12 16 13 19 9 9 9 10 10 22 1 1 1 8 8 24 8 8 8 15 15 26 1 1 1 12 12 28 2 2 2 11 11 30 4 4 4 17 17 18 2 2 2 16 16 33 10 10 10 35 35 36 3 3 3 14 14 38 3 3 6 13 13 13 40 40 41 5 5 5 20 20 21 4 4 7 19 19 19 44 44 45 1 2 3 4 5 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 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 21 21 21 11 14 17 20 47 10 22 23 22 23 23 8 24 25 24 25 25 15 26 27 26 27 27 12 28 29 28 29 29 11 30 31 30 31 31 17 18 32 18 32 32 16 33 34 33 34 34 35 36 37 36 37 37 14 38 39 38 39 39 6 13 13 40 41 42 41 42 42 20 21 43 21 43 43 7 19 19 44 45 46 45 46 46 112.7355 116.2385 118.324 116.3154 107.7818 112.084 108.8323 108.7684 109.8045 109.9223 107.3013 108.2303 109.3734 109.5812 110.9874 110.7288 107.9262 112.3403 109.3552 109.8073 109.3374 109.3879 106.4372 108.2869 110.034 110.8902 109.2339 110.1575 108.2257 114.6617 104.0583 110.6284 109.3038 109.0056 108.9763 108.549 106.7411 109.0615 112.9031 107.8415 111.6545 108.3753 111.3798 106.7426 110.6153 109.606 110.0251 111.457 110.9642 110.8413 107.8616 107.9317 107.6276 108.8943 105.003 109.6686 110.1556 111.2647 111.6375 125.3995 108.5814 126.0191 110.8038 109.6477 109.7165 109.0842 108.5568 108.9981 109.4031 111.8225 106.6347 109.7868 109.2689 109.852 124.1361 111.8876 123.9634 110.673 110.8604 108.4785 108.5124 108.7704 109.5151 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 11 11 11 9 9 9 14 14 14 12 12 12 17 17 17 16 16 20 20 20 13 13 47 47 47 10 10 10 22 22 22 23 23 23 9 9 9 22 22 22 23 23 23 8 8 8 26 26 26 27 27 27 1 1 1 28 28 28 29 29 29 4 4 18 18 32 32 4 4 4 17 17 17 32 32 32 2 2 2 33 33 33 34 34 34 5 5 21 21 43 43 5 5 5 20 20 20 43 43 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 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 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 19 19 19 19 19 19 19 19 19 19 19 19 19 19 9 9 9 11 11 11 12 12 12 14 14 14 16 16 16 17 17 13 13 13 20 20 19 19 19 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 15 15 15 12 12 12 12 12 12 12 12 12 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 16 16 16 16 16 16 16 16 16 20 20 20 20 20 20 21 21 21 21 21 21 21 21 8 24 25 12 28 29 11 30 31 16 33 34 14 38 39 6 13 17 18 32 7 19 20 21 43 1 24 25 1 24 25 1 24 25 15 26 27 15 26 27 15 26 27 35 36 37 35 36 37 35 36 37 2 30 31 2 30 31 2 30 31 3 6 3 6 3 6 40 41 42 40 41 42 40 41 42 3 38 39 3 38 39 3 38 39 4 7 4 7 4 7 44 45 46 44 45 46 44 45 176.8305 55.7968 -62.3267 180.0745 -60.5985 59.1042 75.7091 -164.953 -48.0522 -108.4511 13.4511 133.5693 -109.1338 132.9113 12.8325 -0.6214 179.3875 -73.3389 164.6828 43.9103 -6.6432 172.0941 27.9243 -93.9223 145.9837 177.9712 -62.0011 57.8438 -60.3811 59.6466 179.4915 56.2189 176.2466 -63.9085 179.0578 -59.3545 57.0876 57.9691 179.5569 -64.0011 -59.8531 61.7347 178.1767 179.6568 -60.1103 59.4184 58.0589 178.2917 -62.1795 -58.1348 62.0981 -178.3732 -76.0274 167.611 48.5947 164.1426 47.7811 -71.2352 45.3958 -70.9658 170.0179 175.3937 -4.5973 -66.4684 113.5406 57.3671 -122.6239 59.4399 179.9062 -60.415 -59.75 60.7163 -179.6048 178.5414 -60.9923 58.6865 -162.1729 -47.522 76.8337 75.4578 -169.8913 -45.5356 -46.0337 68.6172 -167.0271 161.1706 -20.0896 -75.7665 102.9733 44.7699 -136.4904 64.6197 -174.919 -54.6363 -57.006 63.4552 -176.262 -177.1887 -56.7274 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 280.14559999999983 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4.469923 5.110425 4.497814 4.898269 4.381451 2.585789 3.109329 0.000000 2.094419 4.584917 3.785243 2.475604 4.808893 2.379943 4.363086 2.201226 1.107527 2.877301 2.656155 4.032236 3.126351 4.386323 4.255478 4.341843 2.751840 3.635753 3.438990 3.367613 3.540809 3.101416 2.496184 1.811215 0.000000 4.075878 7.010571 5.611559 2.686928 3.426023 4.562415 4.406258 2.180322 2.735095 1.117752 5.098173 6.372119 3.919619 6.574102 2.170794 6.566773 4.536224 3.997253 2.605220 3.221267 3.490848 3.108876 2.567027 3.050003 2.638380 0.000000 4.035078 7.257308 6.680105 4.302553 4.859021 5.595186 6.103833 2.176011 2.781693 1.107764 5.099114 6.307441 5.403255 7.076151 2.167186 7.385228 5.726129 5.306699 4.092144 4.902550 4.565133 2.536134 3.104872 2.582491 3.272315 1.777815 0.000000 2.089199 3.326170 4.991761 5.371309 7.569611 3.838166 7.030064 4.038647 2.661738 5.085162 1.102676 2.195688 5.606881 4.106167 6.451876 4.595311 4.547868 5.988849 6.182407 6.191121 5.747117 4.184938 4.564053 2.449195 2.999234 5.280503 5.014532 0.000000 2.096684 2.530344 3.312219 4.270133 6.924430 2.201833 5.755981 4.029079 2.687492 5.141471 1.108868 2.200308 4.190021 2.915280 6.458638 2.955379 2.908672 4.775627 5.511538 5.111740 5.210449 4.497516 4.149454 3.084471 2.442740 5.071229 5.413129 1.808825 0.000000 3.258230 1.977111 5.181361 6.888276 9.601824 4.924532 8.546615 5.580950 4.504267 6.927418 2.199556 1.106704 6.641557 3.292595 8.091167 4.220309 5.367625 6.806503 8.194503 7.874751 7.874301 5.481325 5.786614 4.621924 4.852233 7.229761 7.027349 2.405539 2.832207 0.000000 2.341421 2.091994 4.615989 6.202836 9.109510 4.816882 8.145844 4.433337 3.780577 5.913096 2.183322 1.106953 5.893427 2.682485 6.851246 3.995450 4.899859 5.686308 7.761056 7.389128 7.773496 4.163494 4.492733 4.166954 4.341509 6.375812 6.167977 2.809368 3.028841 1.814100 0.000000 5.340870 6.164271 2.816251 2.117752 4.790511 3.056122 2.329419 5.066773 4.974769 5.422924 5.769422 6.562998 1.118157 5.141058 5.994524 4.206400 2.186270 2.213664 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6.610262 7.156379 7.635818 7.397370 7.082137 1.532592 4.720104 7.585908 4.370858 2.561493 0.000000 7.739531 8.943352 5.644608 2.419111 1.460327 4.066928 2.460111 6.383091 7.440218 6.386045 8.965148 9.471223 3.791951 7.703946 5.731435 6.663758 4.335880 4.824750 0.000000 6.961954 7.744099 4.266355 1.389552 2.439937 3.100774 1.254045 6.053482 6.877881 6.355980 8.064249 8.431831 2.442560 6.491304 6.039515 5.385436 3.058904 3.700839 1.528838 0.000000 6.977208 8.667490 5.818018 3.077015 2.491453 3.772681 3.385649 5.274336 6.498313 5.104592 8.301704 8.961282 4.351033 7.510629 4.272586 6.582855 4.446200 5.327787 1.547477 2.516705 0.000000 2.670013 5.572987 5.605960 6.260579 7.892563 4.020614 6.986543 1.107585 2.159880 2.186246 4.024643 4.928143 6.266936 5.109844 2.800208 5.108221 5.054345 6.744493 6.853540 6.590146 5.684532 0.000000 2.633971 5.113550 4.242777 4.819759 6.408701 2.396131 5.264865 1.105360 2.157402 2.186099 4.031435 4.912598 4.810004 4.413472 2.816038 3.934282 3.545861 5.573756 5.431627 4.998649 4.454065 1.782347 0.000000 2.122320 5.019552 6.195972 7.811773 9.222856 5.133920 7.957827 2.192518 1.114254 2.836174 2.672420 4.080363 7.535219 5.205271 4.260631 5.158859 6.066239 8.202984 8.414983 7.936260 7.376824 2.512314 3.094294 0.000000 2.124724 4.556025 5.028545 6.724641 7.970629 4.006026 6.491460 2.188993 1.113935 2.798816 2.726875 4.115448 6.396719 4.575716 4.243966 4.036553 4.904195 7.303991 7.294382 6.672022 6.463071 3.095033 2.534515 1.801799 0.000000 4.125790 6.848410 6.208398 6.434872 6.681395 4.294828 6.121408 2.181650 2.791663 1.109201 5.153231 6.468264 6.688858 6.483684 2.179166 5.749685 5.498526 7.742783 6.168054 6.090101 5.008603 3.099044 2.528517 3.187838 2.577085 0.000000 4.143819 7.192924 7.213684 7.590759 8.128232 5.382257 7.660221 2.188028 2.781123 1.109923 5.135800 6.473275 7.815251 6.977534 2.180357 6.607497 6.582141 8.640077 7.467114 7.465072 6.147408 2.550149 3.102740 2.606957 3.110002 1.777354 0.000000 2.123366 3.447745 6.062105 8.653995 10.688604 5.937736 8.894799 4.092663 2.718085 5.166911 1.114895 2.169528 7.965439 4.252041 6.532282 4.707331 6.464177 8.399313 9.797143 8.992801 9.012760 4.215540 4.608468 2.462053 3.122540 5.410888 5.065213 0.000000 2.132350 2.700479 4.914101 7.768766 9.698752 5.062560 7.671144 4.134219 2.718449 5.181063 1.112602 2.179701 6.973155 3.480143 6.575924 3.466845 5.455662 7.605684 8.931403 7.972913 8.359918 4.639514 4.310902 3.027717 2.523488 5.097593 5.361171 1.804659 0.000000 3.376142 2.040123 5.677735 8.911884 11.486657 6.459416 9.287857 5.799429 4.587187 7.117880 2.162649 1.104456 7.883884 3.364611 8.364082 4.305718 6.529977 8.048555 10.524467 9.453412 10.031056 5.872255 5.941509 4.715066 4.850935 7.305545 7.239373 2.416047 2.580275 0.000000 2.575378 2.129563 5.027240 7.855521 10.626707 5.520349 8.615403 4.825585 3.984016 6.291277 2.162973 1.110065 6.941792 2.699538 7.323752 3.902815 5.653124 6.938645 9.519918 8.554583 8.944323 4.652388 4.907906 4.242195 4.579504 6.691282 6.504620 2.569020 3.086390 1.802613 0.000000 6.623704 6.316628 2.594923 2.121300 4.911526 3.177473 2.507250 6.657454 7.053442 7.457956 7.419460 7.352830 1.105455 5.021163 7.551112 4.030325 2.154093 2.195730 4.097103 2.613448 4.917406 7.133538 5.572497 8.165333 6.861571 7.245423 8.514412 8.487382 7.307434 8.272134 7.530506 0.000000 2.651743 2.139034 2.856939 5.600699 8.618628 3.547911 6.524244 4.285373 3.970033 5.798019 3.136913 2.554846 4.616300 1.105555 6.550406 2.186807 3.431063 4.606026 7.464617 6.400403 7.106571 4.287597 3.829999 4.752166 4.399301 6.092013 6.394854 4.059586 3.687973 3.572183 2.352192 5.240021 0.000000 4.180033 2.080134 2.602804 5.917666 9.116080 4.363508 6.697841 5.917290 5.484325 7.367370 4.239543 3.275244 4.611320 1.105686 8.123727 2.174011 3.734543 4.438941 8.041359 6.751821 8.013597 6.047652 5.335805 6.294117 5.666487 7.496426 8.021902 5.229288 4.485768 3.967306 3.357192 4.928872 1.811620 0.000000 5.948777 8.821209 7.779829 6.913700 6.613602 5.529174 6.996432 3.533021 4.749503 2.203473 7.184625 8.375989 7.606835 8.238587 1.105541 7.641687 6.760990 8.498975 6.093429 6.586199 4.610537 3.819807 3.828822 4.959042 4.928191 2.525369 2.526986 7.339422 7.366914 9.284418 8.331721 8.323490 7.614088 9.159826 0.000000 5.163376 8.040625 7.236165 6.560745 7.130690 5.093048 7.194569 2.833823 4.249547 2.197833 6.507964 7.511192 7.131765 7.399051 1.106310 7.098456 6.269687 7.744746 6.266018 6.602233 4.780157 2.613793 3.185403 4.461947 4.805090 3.106016 2.545510 6.646590 6.942803 8.458275 7.257047 8.011231 6.601326 8.268589 1.787854 0.000000 5.145758 7.729271 6.227065 5.172255 5.416194 3.918141 5.518197 2.826387 4.253583 2.196096 6.518551 7.503590 5.868056 6.930058 1.106072 6.300969 5.112499 6.722788 4.634519 4.986458 3.177866 3.151832 2.623912 4.823349 4.474162 2.542958 3.105842 6.911713 6.737126 8.511913 7.422480 6.638550 6.304145 7.754517 1.788458 1.785619 0.000000 4.009282 2.595692 2.077078 5.581198 8.006420 3.680688 5.414583 5.459093 4.839522 6.605879 3.986715 3.785649 4.376852 2.177768 7.539812 1.101301 3.217975 5.018979 7.253033 5.895718 7.304856 6.044574 4.832494 5.758907 4.500357 6.355787 7.314673 5.083206 3.593490 4.432385 4.456018 4.340032 3.092490 2.569481 8.415295 8.017602 7.146363 0.000000 2.572844 2.848824 2.138170 4.914482 7.183746 2.390595 4.947966 3.648437 3.201996 4.818875 3.108825 3.432454 4.054194 2.192024 5.745953 1.101600 2.546938 4.835176 6.325263 5.197566 6.043307 4.274715 3.021249 4.228082 2.984299 4.667368 5.558296 4.176934 2.935875 4.360910 3.915029 4.390927 2.459031 3.090085 6.649487 6.205695 5.415357 1.822382 0.000000 6.168833 6.187371 3.402000 2.669688 6.273364 3.482739 4.769298 6.155505 6.830327 7.210935 7.190999 6.898618 2.183226 4.719764 7.066404 4.593235 2.823841 1.103072 4.928026 4.040646 5.153719 6.129728 5.177715 7.820433 7.134819 7.467741 8.175932 8.115916 7.545889 7.906906 6.602068 3.110740 4.351030 4.537048 8.017925 7.086024 6.250426 5.416111 4.929604 0.000000 6.392221 5.573367 2.685482 3.389174 6.952640 3.921344 4.871555 6.914518 7.245217 8.075313 7.115580 6.604235 2.167924 4.161619 8.204854 3.991711 2.813422 1.102280 5.806300 4.561662 6.286487 7.045118 5.929304 8.272803 7.384764 8.174168 9.029985 8.143342 7.313685 7.491844 6.490426 2.537760 4.210591 3.669867 9.163981 8.359798 7.420878 4.531135 4.676857 1.796352 0.000000 7.579649 7.227758 3.961749 2.661216 6.011435 4.437178 4.469861 7.580747 8.200955 8.518520 8.497554 8.167632 2.168996 5.779712 8.339925 5.401554 3.508472 1.102535 4.880033 3.880278 5.612863 7.707282 6.527367 9.252411 8.325914 8.605071 9.548723 9.501172 8.685885 9.118908 8.013408 2.524274 5.691457 5.417094 9.198362 8.494000 7.411117 5.965956 5.878438 1.790653 1.794953 0.000000 8.429215 9.534099 6.155773 2.579470 2.067179 4.735208 3.235075 7.101215 8.225812 7.173339 9.688542 10.087485 4.042588 8.215038 6.394574 7.296333 4.860188 4.775219 1.103611 2.160761 2.184619 7.440846 6.142061 9.196241 8.177625 7.070561 8.243626 10.526679 9.734871 11.157556 10.045247 4.395158 7.921849 8.448153 6.776064 6.784555 5.291232 7.929408 7.058229 4.819574 5.830467 4.620617 0.000000 6.365764 8.188184 5.564322 3.475542 2.802784 3.410047 3.258861 4.617612 5.747236 4.324035 7.637462 8.428540 4.501930 7.154662 3.688687 6.129905 4.264901 5.660957 2.195523 2.746699 1.104171 5.198990 3.852214 6.612412 5.593718 4.065725 5.373152 8.322261 7.606799 9.465979 8.512294 4.999584 6.809857 7.770435 3.994550 4.404828 2.648162 6.795006 5.462579 5.546178 6.506696 6.099300 3.103629 0.000000 6.463551 8.167213 5.462789 2.834101 3.442984 3.403800 3.830476 4.820342 6.119865 4.873210 7.844603 8.407654 4.032905 6.962691 4.014218 6.224760 4.085596 4.775651 2.197570 2.801627 1.103731 5.051794 3.982613 6.992158 6.260361 4.998694 5.908546 8.541314 8.038268 9.499833 8.274148 4.807886 6.439949 7.440503 4.556247 4.306702 2.930453 7.064035 5.730310 4.407818 5.738464 5.133181 2.515367 1.792015 0.000000 7.822745 9.686885 6.916914 4.056475 2.691279 4.833084 4.303004 5.915997 7.224546 5.517588 9.176539 9.903172 5.400966 8.552119 4.451671 7.652701 5.543035 6.298040 2.166083 3.463390 1.102573 6.264882 5.224865 8.015585 7.213962 5.452428 6.476124 9.818031 9.254342 10.972520 9.853167 5.950849 8.097296 9.074530 4.565704 4.905372 3.437330 8.380978 7.069005 6.065345 7.294716 6.496185 2.522879 1.793973 1.801927 0.000000 8.411530 9.499331 6.236216 3.760280 0.995639 4.886614 2.245556 7.141648 7.968609 6.947774 9.471192 10.102978 4.755642 8.416901 6.520996 7.122577 5.127996 6.069131 2.002975 2.392824 2.936468 7.849032 6.254835 8.931333 7.545873 6.415570 7.986360 10.315679 9.203534 11.079014 10.358337 4.642849 8.389215 8.804865 6.690964 7.299308 5.528288 7.456943 6.736164 6.423628 6.887520 6.139565 2.829600 2.900324 3.887036 3.328706 0.000000 0.3389062 0.1652599 0.1203634 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 255 255 255 255 255 MxSgAt= 47 MxSgA2= 47. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 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= 15931 NPrTT= 79920 LenC2= 13605 LenP2D= 41220. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 3.56D-03 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 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= 253 253 254 254 254 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1073.77267670139 -1073.93331187092 -0.160635169530 -1074.07457946577 -0.141267594846 -1073.08942931320 0.985150152567 -1074.15484810895 -1.065418795746 -1074.24609466793 -0.091246558980 -1074.25515335222 -0.009058684288 -1074.25562867889 -0.000475326678 -1074.25562880910 -0.000000130210 -1074.25564707787 -0.000018268771 -1074.25551865946 0.000128418415 -1074.25552006767 -0.000001408212 -1074.25551969483 0.000000372838 -1074.25552030117 -0.000000606339 -1074.25552034967 -0.000000048500 -1074.25552035051 -0.000000000834 -1074.25552035062 -0.000000000112 -1074.25552035063 -0.000000000007 -1074.25552035 18 1.070476896472e+03 -6.419627309836e+03 2.322523325774e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 227720 IEndB= 227720 NGot= 402653184 MDV= 402511011 LenX= 402511011 LenY= 402441926 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 3.48618653e-01 -1.47234271e-01 -3.97582175e-02 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 8 8 8 8 8 8 8 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 1 1 1 1 0.003177276 0.001630564 -0.007804016 0.002976684 -0.016579749 -0.000911798 -0.005963553 0.009082792 -0.016264280 0.010188410 0.006551262 0.003590998 -0.018000412 0.028608180 0.004918927 -0.009482187 -0.017747008 0.064268161 -0.067837968 -0.013418573 -0.020080941 -0.003980547 0.001443197 0.003386621 0.003886663 0.002239410 -0.011409038 -0.003913405 0.001359201 0.000478752 0.006547377 0.000410209 -0.002248834 0.002775985 -0.017026803 0.010882368 -0.001595408 -0.003494230 0.000580767 0.004989245 -0.008280885 -0.004909284 -0.001400561 0.006666030 0.001317509 -0.006585410 -0.005170620 -0.010244240 -0.001968646 0.017236477 -0.057271407 0.011818161 0.003377710 -0.013676760 0.010499428 -0.003360457 -0.008002597 0.062172571 0.016792347 0.026820276 0.005188088 -0.007909361 0.012671960 -0.000203978 -0.000464911 0.003024915 0.004021399 0.001433240 0.011452581 -0.000038151 0.003887460 0.006931130 -0.000053774 0.004340817 0.003894741 0.012787457 0.000786403 -0.002706206 0.000955217 -0.000454501 0.000875451 0.000607063 -0.002462588 0.006351245 0.002304186 -0.004869375 0.004026409 0.002952364 0.005550502 0.003101766 0.001171071 0.003810388 0.005287060 0.006590579 -0.001035760 0.002351835 -0.002178911 -0.000644863 -0.000590675 -0.003510000 0.004434557 -0.005486950 -0.002164974 0.005504649 0.002253946 0.006725728 -0.000082077 -0.000073109 -0.002698630 -0.001290057 -0.005969627 0.002977717 -0.004217984 0.002184493 0.003852998 0.001254885 -0.002505072 -0.008975850 -0.004435782 -0.005730505 -0.001458035 -0.000709514 -0.001201578 -0.003692244 0.003082802 -0.000723209 -0.019611996 -0.014770026 0.000435740 -0.005379743 -0.000551894 -0.003233141 0.002604682 -0.002407023 -0.001320207 0.001498688 0.003493812 0.001884243 -0.002574655 -0.001592846 -0.000608417 0.067837968 0.012988672 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1074.30006802891 -1074.30010832363 -0.000040294715 -1074.30010805976 0.000000263869 -1074.30010860764 -0.000000547880 -1074.30010864956 -0.000000041920 -1074.30010868382 -0.000000034262 -1074.30010868472 -0.000000000899 -1074.30010868475 -0.000000000028 -1074.30010868476 -0.000000000015 -1074.30010868 9 1.069288855218e+03 -6.148080592252e+03 2.187615844656e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 227720 IEndB= 227720 NGot= 402653184 MDV= 402511011 LenX= 402511011 LenY= 402441926 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.823326 -18.820697 -18.778245 -18.777512 -18.768711 -18.764981 -18.755410 -10.044417 -10.039640 -9.991835 -9.968150 -9.955641 -9.952078 -9.949075 -9.948694 -9.939999 -9.911025 -9.890361 -9.889748 -9.881515 -9.877997 -1.032241 -1.018193 -0.954623 -0.947058 -0.941036 -0.926907 -0.924252 -0.747301 -0.720531 -0.707798 -0.693776 -0.676811 -0.639760 -0.618303 -0.603593 -0.574374 -0.556543 -0.543511 -0.536635 -0.514013 -0.502310 -0.491330 -0.478534 -0.455889 -0.451220 -0.437324 -0.431855 -0.424740 -0.417986 -0.414559 -0.408331 -0.403570 -0.398392 -0.389030 -0.380226 -0.375531 -0.368892 -0.367047 -0.364720 -0.359419 -0.352308 -0.349193 -0.344639 -0.337073 -0.332263 -0.329127 -0.316833 -0.310407 -0.304969 -0.295594 -0.286571 -0.283080 -0.278539 -0.275427 -0.271306 -0.269587 -0.263076 -0.248125 -0.243809 -0.218303 -0.212811 -0.208955 -0.061710 -0.058335 0.011973 0.040419 0.048135 0.057711 0.070752 0.075416 0.081953 0.090586 0.098487 0.100735 0.104356 0.108872 0.118247 0.123177 0.124602 0.130529 0.134817 0.139103 0.143051 0.147082 0.147835 0.156023 0.157672 0.160293 0.163526 0.169545 0.170044 0.174248 0.176571 0.178349 0.180908 0.185464 0.187036 0.188582 0.194084 0.196081 0.202467 0.207545 0.209283 0.215665 0.221785 0.232412 0.239930 0.242079 0.249238 0.251911 0.257066 0.266788 0.268636 0.276596 0.281164 0.287626 0.298232 0.304392 0.308962 0.317333 0.320823 0.321817 0.330280 0.337102 0.338217 0.353657 0.355100 0.357153 0.364857 0.366107 0.374824 0.378843 0.389882 0.396762 0.401377 0.409428 0.416779 0.419797 0.432956 0.441961 0.453257 0.465067 0.469802 0.475512 0.490732 0.492789 0.507796 0.512188 0.522822 0.529880 0.538439 0.590604 0.617621 0.627807 0.670790 0.684334 0.700544 0.726446 0.741336 0.755811 0.758241 0.793831 0.795790 0.814053 0.839715 0.844945 0.851751 0.870686 0.873786 0.885737 0.888074 0.897309 0.901196 0.915146 0.917066 0.927285 0.945024 0.954094 0.957413 0.967911 0.974530 0.981259 0.996310 1.006043 1.013609 1.026912 1.032216 1.050528 1.057538 1.065951 1.076722 1.085155 1.093988 1.100623 1.110917 1.113990 1.124956 1.146942 1.156028 1.164539 1.170855 1.172180 1.187709 1.204157 1.224894 1.225494 1.257670 1.274675 1.323935 1.347833 1.366765 1.386703 1.444318 1.628763 1.661755 1.689948 1.717502 1.748114 1.768164 1.769583 22.360186 22.395691 22.454284 22.487748 22.515515 22.547731 22.562459 22.571245 22.589797 22.610010 22.615536 22.626217 22.655814 22.682380 41.483682 41.490523 41.512120 41.518463 41.527590 41.538410 41.547978 29.115121 29.115758 29.117115 29.116465 29.118396 29.118018 29.118633 15.956425 15.956034 15.958323 15.959035 15.957705 15.958709 15.958553 15.958836 15.959368 15.955845 15.959219 15.956345 15.956683 15.957470 2.432572 2.537609 2.715884 2.779232 2.463494 2.556763 2.626512 1.621626 1.452455 1.569193 1.614859 1.641732 1.565373 1.557623 1.731093 1.644603 1.594446 1.595427 1.636628 1.257294 1.759494 1.403954 1.424510 1.304563 1.362645 1.769951 1.358334 1.604567 1.777176 1.355795 1.385512 1.730480 1.700593 1.236116 1.354869 1.452598 1.390946 1.270884 1.214667 1.370420 1.280080 1.424561 1.401437 1.233050 1.498065 1.346377 1.900457 1.473427 1.629219 1.563919 1.267199 2.284082 2.365531 1.244586 1.839275 2.295628 2.086722 2.351103 2.377672 2.286416 2.258813 2.186261 2.289113 2.323837 2.358775 2.267756 1.674474 1.685858 1.609317 1.081625 1.451246 1.472180 1.369799 1.420012 1.465376 1.579595 1.272952 1.206769 1.331107 1.832606 1.301188 1.286825 1.444851 1.330201 1.288977 1.413828 1.672033 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2.861696 2.751384 2.767698 2.690791 2.661785 2.705735 2.825497 2.731636 3.067302 2.774184 3.147742 2.960663 3.042445 2.987428 2.990135 4.896032 5.019918 5.047908 4.990636 5.268405 5.204580 5.253299 57.408114 57.406421 57.404850 57.405722 57.410978 57.398462 57.401707 57.384061 57.395932 57.386060 57.384273 57.380819 57.387620 57.377083 105.850512 105.851991 105.848332 105.846964 105.841581 105.844466 105.841005 1.069288855218D+03 PT86395.100S 2018-02-14T05:33:36.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 O O O O O O O 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 H H H H -0.288066 -0.269879 -0.260708 -0.270961 -0.426464 -0.224791 -0.200075 -0.356002 -0.296983 -0.337291 -0.274816 -0.326313 -0.100446 -0.287615 -0.706941 -0.320186 0.269009 -0.708677 -0.142273 0.254927 -0.716269 0.211324 0.183558 0.186272 0.238695 0.192111 0.196195 0.194508 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1.17218 1.18771 1.20416 1.22489 1.22549 1.25767 1.27468 1.32394 1.34783 1.36676 1.38670 1.44432 1.62876 1.66175 1.68995 1.71750 1.74811 1.76816 1.76958 22.36019 22.39569 22.45428 22.48775 22.51551 22.54773 22.56246 22.57124 22.58980 22.61001 22.61554 22.62622 22.65581 22.68238 41.48368 41.49052 41.51212 41.51846 41.52759 41.53841 41.54798 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 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-0.26027 -0.08798 -0.08922 -0.01526 -0.02053 0.00884 -0.01146 -0.01695 -0.00100 0.00158 0.00001 0.00086 -0.01919 -0.00754 -0.00013 -0.00037 -0.00267 -0.00530 0.00391 -0.00191 -0.00074 -0.00976 -0.03087 -0.00080 0.00347 0.01359 -0.00249 -0.00615 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S 1.13239 0.85939 0.94134 0.92655 1.31016 1.01645 1.08389 0.44429 0.23111 0.34641 1.13238 0.85942 0.94425 0.89994 1.02127 1.11823 1.27280 0.22994 0.36147 0.42809 1.13239 0.85930 0.94895 0.89825 1.14989 1.05308 1.21572 0.37009 0.21451 0.43036 1.13241 0.85924 0.95133 0.90598 1.20153 1.10907 1.10620 0.39852 0.31619 0.27430 1.13236 0.85948 0.94635 0.91097 1.15659 1.12864 1.15314 0.41568 0.36949 0.37629 1.13252 0.85914 0.97568 0.85958 1.13031 1.20051 1.04864 0.35726 0.38408 0.27614 1.13254 0.85915 0.97563 0.86047 1.07174 1.14442 1.15900 0.37573 0.28598 0.38557 1.17426 0.81418 0.72340 0.63170 0.93646 0.85197 0.88415 0.19530 0.05739 0.12638 1.17445 0.81416 0.74648 0.60534 0.94426 0.87600 0.75206 0.18897 0.07303 0.07700 1.17430 0.81432 0.72407 0.60487 0.91121 0.86380 0.87488 0.16531 0.07384 0.13895 1.17442 0.81419 0.74795 0.59073 0.92150 0.75000 0.91609 0.17350 0.04528 0.09345 1.17442 0.81415 0.74648 0.61422 0.75358 0.94928 0.88315 0.08881 0.19424 0.10558 1.17443 0.81398 0.74592 0.59237 0.91946 0.74467 0.88957 0.10924 0.05746 0.03778 1.17442 0.81420 0.75057 0.60022 0.83561 0.84898 0.90189 0.05436 0.14695 0.13942 1.17426 0.81434 0.72404 0.69550 0.91447 0.87031 0.91556 0.22216 0.14506 0.22247 1.17446 0.81405 0.75480 0.63102 0.77177 0.90543 0.89946 0.06030 0.14928 0.13289 1.17464 0.81395 0.80971 0.22836 0.82712 0.79203 0.81921 0.09579 0.07397 0.10163 1.17421 0.81431 0.72610 0.70434 0.93729 0.94444 0.84182 0.21742 0.21616 0.12315 1.17441 0.81406 0.74381 0.57298 0.81830 0.88968 0.85090 0.05965 0.10146 0.12102 1.17467 0.81388 0.81377 0.24049 0.73134 0.92767 0.76917 0.14821 0.03940 0.10492 1.17425 0.81435 0.72971 0.67821 0.86821 0.92450 0.91777 0.12550 0.21674 0.20638 0.51227 0.29180 0.50902 0.22970 0.51522 0.30181 0.51464 0.29873 0.51373 0.29185 0.51402 0.30093 0.51199 0.29861 0.51115 0.28980 0.51382 0.26757 0.51068 0.28743 0.50615 0.22423 0.51178 0.26331 0.51478 0.26866 0.51137 0.27415 0.51093 0.27995 0.51217 0.25769 0.51276 0.24748 0.50735 0.22357 0.50763 0.25760 0.50580 0.25483 0.50786 0.25160 0.51272 0.24415 0.50833 0.26845 0.50670 0.26379 0.50824 0.25064 0.47645 0.16622 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 O O O O O O O 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 H H H H -0.291963 -0.267789 -0.272526 -0.254774 -0.448991 -0.223871 -0.250242 -0.395187 -0.251756 -0.345547 -0.227118 -0.323909 -0.084895 -0.266632 -0.698172 -0.293461 0.263593 -0.699208 -0.146274 0.236472 -0.655628 0.195931 0.261279 0.182965 0.186624 0.194421 0.185057 0.189396 0.199046 0.218605 0.201895 0.269614 0.224912 0.216565 0.214484 0.209125 0.230137 0.239756 0.269072 0.234766 0.239374 0.240542 0.243129 0.223225 0.229506 0.241124 0.357328 0.00000 1.50459700e+00 -4.99236055e-01 -4.36635475e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.8243 -1.2689 -1.1098 4.1794 -131.0781 -134.2590 -117.2024 3.9018 11.4900 -6.2047 -3.5649 -6.7459 10.3108 3.9018 11.4900 -6.2047 37.0455 -32.5571 17.7735 2.8906 -90.7195 2.8288 -36.8222 -16.5351 20.9533 2.6210 -5622.7170 -3991.2714 -2181.5494 1304.7973 -350.7760 1374.7984 -731.4876 -459.7668 -587.6674 -1673.5073 -1234.8558 -1052.2813 -303.8805 -46.5853 424.9497 0 -1074.3001087 5.068E-9 1.508E-5 -2.6504358,-5.0153813,7.6658171,2.9009164,8.5425372,-4.6130646 C01 [X(C14H26O7)] 1.504597 -0.4992361 -0.4366355 @ -0.000003130 0.000007809 -0.000002586 0.000005383 0.000019005 -0.000007379 0.000017046 0.000043633 0.000017003 0.000015919 0.000020282 0.000038211 0.000018164 -0.000017819 0.000008864 -0.000015440 -0.000013282 -0.000016363 -0.000018404 -0.000023139 0.000050745 -0.000019958 -0.000013644 0.000006099 0.000005979 0.000055183 -0.000006154 0.000017521 0.000020722 -0.000002984 0.000024570 -0.000018861 -0.000003033 0.000000610 -0.000014178 -0.000008200 -0.000001420 -0.000010916 -0.000035383 -0.000003605 0.000020638 -0.000015241 -0.000012527 -0.000003410 0.000004548 0.000028622 -0.000032566 -0.000015446 -0.000004108 -0.000016782 0.000009708 -0.000010338 -0.000009974 -0.000004121 0.000002089 0.000009724 -0.000006763 -0.000014224 0.000019486 -0.000053655 -0.000024798 -0.000012802 0.000023716 -0.000002121 0.000007892 -0.000001452 0.000020826 0.000007997 0.000014474 -0.000000486 -0.000001940 -0.000007149 -0.000017414 -0.000021053 0.000003753 -0.000015524 -0.000009794 -0.000003599 0.000001657 -0.000005679 0.000002941 0.000010282 -0.000014352 -0.000008135 -0.000008553 -0.000008421 -0.000001038 -0.000011774 -0.000004154 -0.000001983 -0.000011515 0.000008758 -0.000002513 0.000009608 0.000012759 0.000003392 -0.000002922 -0.000032151 0.000013603 0.000005215 0.000000054 -0.000001071 0.000003349 0.000000201 0.000005038 0.000008613 -0.000002263 0.000002810 -0.000004745 -0.000001165 -0.000005569 -0.000019413 0.000002347 0.000004409 0.000002646 0.000014208 0.000001358 0.000004172 0.000004490 0.000007286 -0.000000420 0.000002604 -0.000004155 0.000001975 0.000004872 -0.000002092 0.000007876 -0.000006766 0.000004145 -0.000006545 -0.000006869 0.000015324 0.000005462 0.000009426 -0.000016346 0.000013688 0.000002715 -0.000003419 -0.000001887 0.000007173 -0.000001596 280.14559999999983 AuxInfo=1/0/N:15,21,18,10,8,9,11,12,14,16,19,13,20,17,5,7,6,1,2,3,4/CRV:13.3,14.3,16.1,17.1/rA:47OOOOOO1O1CCCCCCCCCC3CCC3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1s8;s8;s1;s2s11;s4;s2;s10;s3s14;s3s6s13;s13;s5;s4s7s19;s19;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s15;s15;s15;s16;s16;s18;s18;s18;s19;s21;s21;s21;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000254741 EM64L-G09RevD.01 14-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C14H26O7)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 280.14559999999983 0 1 AuxInfo=1/0/N:15,21,18,10,8,9,11,12,14,16,19,13,20,17,5,7,6,1,2,3,4/CRV:13.3,14.3,16.1,17.1/rA:47OOOOOO1O1CCCCCCCCCC3CCC3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1s8;s8;s1;s2s11;s4;s2;s10;s3s14;s3s6s13;s13;s5;s4s7s19;s19;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s15;s15;s15;s16;s16;s18;s18;s18;s19;s21;s21;s21;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9756.inp" -scrdir="/scratch/" chk=000254741-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000254741 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 16 16 16 16 16 16 16 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 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000351 0.000074 0.090285 0.025271 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.353376e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1816.8757511986 262 608 262 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 47 47 47 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 280.14559999999983 AuxInfo=1/0/N:15,21,18,10,8,9,11,12,14,16,19,13,20,17,5,7,6,1,2,3,4/CRV:13.3,14.3,16.1,17.1/rA:47OOOOOO1O1CCCCCCCCCC3CCC3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1s8;s8;s1;s2s11;s4;s2;s10;s3s14;s3s6s13;s13;s5;s4s7s19;s19;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s15;s15;s15;s16;s16;s18;s18;s18;s19;s21;s21;s21;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.096575 0.000000 4.379679 3.730656 0.000000 6.581243 7.156018 3.664728 0.000000 8.710661 9.912115 6.600930 3.651375 0.000000 3.887404 4.927936 2.341642 2.777168 5.118266 0.000000 6.987510 7.551005 4.100582 2.336493 2.767120 3.287139 0.000000 2.434868 5.356728 5.161401 5.911420 7.296629 3.482027 6.291743 0.000000 1.474096 4.433818 5.133481 6.743996 8.275043 4.036548 6.886565 1.530901 0.000000 3.827284 6.763504 6.313054 6.495488 7.085344 4.355697 6.574418 1.546650 2.552682 0.000000 1.465105 2.523641 4.967575 7.705535 9.865362 5.012048 7.931134 3.769676 2.447213 4.996540 0.000000 2.427594 1.467879 4.775248 7.868924 10.470195 5.407962 8.333130 4.854854 3.772529 6.245307 1.529764 0.000000 6.000450 6.005055 2.379202 1.485115 4.874285 2.487842 2.770573 5.902723 6.437998 6.761451 6.939234 6.895231 0.000000 3.102402 1.471976 2.470251 5.784668 8.753174 3.777537 6.419544 4.916616 4.393147 6.361832 3.220341 2.496376 4.618223 0.000000 5.002067 7.844448 6.850717 6.194981 6.455829 4.636066 6.494237 2.567454 3.929752 1.544081 6.311908 7.418055 6.773516 7.217503 0.000000 3.285021 2.440588 1.498910 4.930858 7.563067 2.836923 5.119816 4.615664 4.179621 5.860622 3.594500 3.444773 3.799043 1.537243 6.705062 0.000000 4.514572 4.741479 1.387127 2.456789 5.386855 1.247040 3.145081 4.600303 4.963111 5.579557 5.439553 5.523399 1.540879 3.437828 5.865611 2.478672 0.000000 6.489145 6.179048 2.982045 2.421908 6.031070 3.519733 4.225195 6.610263 7.156380 7.635819 7.397370 7.082137 1.532592 4.720105 7.585909 4.370858 2.561493 0.000000 7.739531 8.943352 5.644608 2.419111 1.460327 4.066928 2.460112 6.383090 7.440218 6.386044 8.965148 9.471223 3.791951 7.703946 5.731435 6.663757 4.335880 4.824750 0.000000 6.961954 7.744099 4.266355 1.389553 2.439937 3.100774 1.254045 6.053481 6.877881 6.355980 8.064249 8.431831 2.442560 6.491304 6.039515 5.385435 3.058903 3.700839 1.528838 0.000000 6.977208 8.667490 5.818018 3.077014 2.491453 3.772681 3.385649 5.274336 6.498313 5.104591 8.301703 8.961281 4.351033 7.510629 4.272586 6.582854 4.446200 5.327787 1.547477 2.516705 0.000000 2.670013 5.572988 5.605960 6.260579 7.892563 4.020614 6.986543 1.107585 2.159879 2.186246 4.024643 4.928143 6.266937 5.109844 2.800208 5.108221 5.054346 6.744493 6.853540 6.590146 5.684532 0.000000 2.633971 5.113550 4.242777 4.819759 6.408700 2.396131 5.264865 1.105361 2.157402 2.186099 4.031435 4.912598 4.810004 4.413472 2.816038 3.934282 3.545861 5.573757 5.431626 4.998648 4.454065 1.782348 0.000000 2.122321 5.019552 6.195972 7.811773 9.222856 5.133919 7.957826 2.192519 1.114254 2.836175 2.672419 4.080363 7.535219 5.205270 4.260631 5.158858 6.066239 8.202985 8.414982 7.936259 7.376823 2.512314 3.094293 0.000000 2.124725 4.556026 5.028546 6.724641 7.970629 4.006026 6.491460 2.188993 1.113936 2.798816 2.726875 4.115449 6.396720 4.575716 4.243966 4.036553 4.904196 7.303991 7.294382 6.672021 6.463071 3.095033 2.534514 1.801799 0.000000 4.125790 6.848410 6.208398 6.434871 6.681395 4.294828 6.121408 2.181649 2.791663 1.109201 5.153230 6.468263 6.688858 6.483684 2.179166 5.749684 5.498527 7.742784 6.168054 6.090101 5.008603 3.099043 2.528516 3.187838 2.577084 0.000000 4.143820 7.192925 7.213685 7.590759 8.128232 5.382258 7.660221 2.188028 2.781123 1.109924 5.135800 6.473276 7.815251 6.977534 2.180357 6.607497 6.582142 8.640077 7.467114 7.465071 6.147408 2.550149 3.102740 2.606957 3.110002 1.777353 0.000000 2.123365 3.447745 6.062105 8.653994 10.688603 5.937736 8.894799 4.092662 2.718084 5.166911 1.114895 2.169529 7.965439 4.252040 6.532281 4.707330 6.464176 8.399313 9.797143 8.992799 9.012759 4.215539 4.608468 2.462053 3.122540 5.410887 5.065213 0.000000 2.132350 2.700478 4.914101 7.768766 9.698753 5.062560 7.671144 4.134220 2.718449 5.181064 1.112602 2.179700 6.973155 3.480142 6.575925 3.466845 5.455663 7.605684 8.931403 7.972913 8.359918 4.639514 4.310902 3.027717 2.523489 5.097593 5.361172 1.804659 0.000000 3.376141 2.040124 5.677735 8.911883 11.486656 6.459416 9.287857 5.799429 4.587187 7.117880 2.162649 1.104455 7.883884 3.364610 8.364082 4.305718 6.529977 8.048555 10.524467 9.453411 10.031055 5.872254 5.941508 4.715065 4.850935 7.305544 7.239373 2.416046 2.580274 0.000000 2.575377 2.129564 5.027240 7.855521 10.626707 5.520349 8.615403 4.825585 3.984016 6.291277 2.162973 1.110065 6.941793 2.699538 7.323753 3.902815 5.653124 6.938646 9.519918 8.554583 8.944323 4.652388 4.907906 4.242195 4.579504 6.691281 6.504621 2.569019 3.086390 1.802613 0.000000 6.623704 6.316628 2.594923 2.121301 4.911526 3.177473 2.507250 6.657454 7.053442 7.457957 7.419460 7.352830 1.105454 5.021164 7.551112 4.030325 2.154093 2.195729 4.097103 2.613448 4.917406 7.133538 5.572497 8.165333 6.861572 7.245424 8.514413 8.487381 7.307435 8.272134 7.530506 0.000000 2.651742 2.139034 2.856938 5.600698 8.618628 3.547911 6.524243 4.285374 3.970032 5.798019 3.136913 2.554845 4.616300 1.105555 6.550406 2.186808 3.431062 4.606026 7.464617 6.400402 7.106571 4.287597 3.829999 4.752166 4.399301 6.092013 6.394855 4.059585 3.687973 3.572183 2.352192 5.240021 0.000000 4.180032 2.080134 2.602804 5.917666 9.116080 4.363508 6.697841 5.917290 5.484324 7.367370 4.239543 3.275244 4.611320 1.105686 8.123728 2.174012 3.734542 4.438941 8.041359 6.751821 8.013597 6.047652 5.335805 6.294116 5.666488 7.496426 8.021903 5.229288 4.485768 3.967306 3.357192 4.928872 1.811620 0.000000 5.948777 8.821209 7.779829 6.913700 6.613601 5.529174 6.996432 3.533021 4.749503 2.203473 7.184624 8.375990 7.606835 8.238587 1.105541 7.641687 6.760991 8.498975 6.093429 6.586199 4.610537 3.819807 3.828822 4.959043 4.928191 2.525369 2.526985 7.339421 7.366915 9.284417 8.331721 8.323490 7.614088 9.159826 0.000000 5.163377 8.040626 7.236166 6.560745 7.130690 5.093048 7.194569 2.833823 4.249547 2.197833 6.507964 7.511193 7.131766 7.399052 1.106310 7.098456 6.269688 7.744747 6.266018 6.602233 4.780157 2.613794 3.185404 4.461947 4.805090 3.106016 2.545510 6.646590 6.942804 8.458275 7.257047 8.011231 6.601327 8.268589 1.787854 0.000000 5.145758 7.729271 6.227066 5.172255 5.416194 3.918140 5.518197 2.826387 4.253583 2.196095 6.518550 7.503590 5.868056 6.930058 1.106073 6.300968 5.112499 6.722789 4.634518 4.986458 3.177866 3.151832 2.623912 4.823349 4.474162 2.542958 3.105842 6.911712 6.737126 8.511913 7.422480 6.638550 6.304144 7.754517 1.788458 1.785619 0.000000 4.009282 2.595692 2.077078 5.581199 8.006419 3.680688 5.414583 5.459093 4.839522 6.605879 3.986715 3.785649 4.376852 2.177768 7.539812 1.101301 3.217975 5.018979 7.253033 5.895717 7.304855 6.044574 4.832493 5.758906 4.500357 6.355787 7.314673 5.083205 3.593490 4.432385 4.456018 4.340032 3.092489 2.569482 8.415295 8.017602 7.146362 0.000000 2.572844 2.848824 2.138171 4.914482 7.183746 2.390595 4.947965 3.648437 3.201996 4.818876 3.108825 3.432454 4.054194 2.192024 5.745953 1.101600 2.546938 4.835176 6.325263 5.197565 6.043307 4.274715 3.021249 4.228081 2.984299 4.667368 5.558296 4.176934 2.935875 4.360910 3.915029 4.390927 2.459031 3.090085 6.649487 6.205695 5.415357 1.822381 0.000000 6.168833 6.187372 3.402000 2.669688 6.273364 3.482739 4.769299 6.155505 6.830327 7.210935 7.190999 6.898618 2.183226 4.719765 7.066404 4.593235 2.823842 1.103073 4.928026 4.040646 5.153719 6.129728 5.177716 7.820433 7.134819 7.467741 8.175932 8.115915 7.545889 7.906906 6.602069 3.110740 4.351030 4.537048 8.017925 7.086025 6.250425 5.416111 4.929604 0.000000 6.392221 5.573367 2.685482 3.389174 6.952639 3.921344 4.871555 6.914519 7.245217 8.075313 7.115580 6.604235 2.167923 4.161620 8.204854 3.991711 2.813421 1.102279 5.806299 4.561661 6.286486 7.045118 5.929304 8.272803 7.384765 8.174168 9.029985 8.143342 7.313686 7.491844 6.490426 2.537759 4.210592 3.669868 9.163981 8.359798 7.420878 4.531135 4.676857 1.796352 0.000000 7.579648 7.227758 3.961749 2.661216 6.011435 4.437177 4.469862 7.580747 8.200955 8.518520 8.497553 8.167631 2.168996 5.779713 8.339925 5.401553 3.508471 1.102535 4.880033 3.880279 5.612862 7.707282 6.527367 9.252410 8.325915 8.605071 9.548722 9.501171 8.685885 9.118908 8.013408 2.524274 5.691456 5.417093 9.198362 8.494000 7.411117 5.965956 5.878438 1.790653 1.794952 0.000000 8.429215 9.534100 6.155773 2.579470 2.067180 4.735208 3.235076 7.101215 8.225813 7.173339 9.688542 10.087485 4.042589 8.215039 6.394574 7.296333 4.860189 4.775219 1.103611 2.160762 2.184620 7.440847 6.142062 9.196242 8.177626 7.070562 8.243626 10.526679 9.734872 11.157556 10.045248 4.395158 7.921850 8.448153 6.776065 6.784555 5.291232 7.929408 7.058229 4.819574 5.830467 4.620617 0.000000 6.365764 8.188185 5.564323 3.475542 2.802784 3.410047 3.258860 4.617612 5.747236 4.324035 7.637462 8.428540 4.501930 7.154663 3.688687 6.129905 4.264902 5.660957 2.195522 2.746699 1.104171 5.198990 3.852214 6.612413 5.593719 4.065726 5.373153 8.322261 7.606800 9.465979 8.512295 4.999584 6.809857 7.770435 3.994550 4.404828 2.648162 6.795005 5.462579 5.546178 6.506696 6.099300 3.103630 0.000000 6.463551 8.167213 5.462789 2.834100 3.442984 3.403799 3.830476 4.820342 6.119865 4.873209 7.844602 8.407654 4.032905 6.962691 4.014218 6.224759 4.085596 4.775651 2.197569 2.801627 1.103730 5.051795 3.982613 6.992158 6.260361 4.998695 5.908546 8.541313 8.038268 9.499832 8.274149 4.807886 6.439949 7.440502 4.556248 4.306702 2.930453 7.064034 5.730310 4.407817 5.738463 5.133181 2.515367 1.792015 0.000000 7.822745 9.686885 6.916914 4.056475 2.691279 4.833083 4.303004 5.915996 7.224545 5.517587 9.176538 9.903172 5.400967 8.552119 4.451670 7.652700 5.543035 6.298041 2.166083 3.463390 1.102573 6.264882 5.224864 8.015584 7.213962 5.452428 6.476123 9.818030 9.254342 10.972519 9.853167 5.950849 8.097295 9.074529 4.565703 4.905372 3.437329 8.380977 7.069005 6.065345 7.294716 6.496185 2.522880 1.793973 1.801927 0.000000 8.411530 9.499331 6.236217 3.760281 0.995639 4.886615 2.245556 7.141648 7.968609 6.947773 9.471192 10.102978 4.755643 8.416902 6.520996 7.122577 5.127997 6.069131 2.002975 2.392825 2.936468 7.849032 6.254834 8.931333 7.545873 6.415571 7.986360 10.315678 9.203535 11.079014 10.358338 4.642850 8.389216 8.804866 6.690964 7.299308 5.528288 7.456943 6.736164 6.423628 6.887519 6.139566 2.829600 2.900324 3.887036 3.328706 0.000000 C14H26O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 280.14559999999983 AuxInfo=1/0/N:15,21,18,10,8,9,11,12,14,16,19,13,20,17,5,7,6,1,2,3,4/CRV:13.3,14.3,16.1,17.1/rA:47OOOOOO1O1CCCCCCCCCC3CCC3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1s8;s8;s1;s2s11;s4;s2;s10;s3s14;s3s6s13;s13;s5;s4s7s19;s19;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s15;s15;s15;s16;s16;s18;s18;s18;s19;s21;s21;s21;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3389062 0.1652599 0.1203634 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= 15931 NPrTT= 79920 LenC2= 13605 LenP2D= 41220. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 3.56D-03 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 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= 253 254 254 254 254 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1073.80945465457 -1073.95862207198 -0.149167417415 -1074.05705235733 -0.098430285348 -1073.26136694594 0.795685411390 -1074.23564111379 -0.974274167846 -1074.27607317444 -0.040432060650 -1074.29916728551 -0.023094111077 -1074.29997104904 -0.000803763524 -1074.29996798128 0.000003067759 -1074.29999927760 -0.000031296320 -1074.30003721548 -0.000037937881 -1074.30003864107 -0.000001425586 -1074.30003821855 0.000000422513 -1074.30003875114 -0.000000532587 -1074.30003878471 -0.000000033567 -1074.30003878525 -0.000000000547 -1074.30003878531 -0.000000000055 -1074.30003878535 -0.000000000039 -1074.30003879 18 1.069289144849e+03 -6.148080873244e+03 2.187615938411e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 228160 IEndB= 228160 NGot= 402653184 MDV= 402510571 LenX= 402510571 LenY= 402441486 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 47. Will process 48 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 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= 402652448 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 730000000 NMat= 144 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 144 NMatS0= 144 NMatT0= 0 NMatD0= 144 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 1.49D-14 1.00D-09 XBig12= 1.74D+02 3.54D+00. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 1.49D-14 1.00D-09 XBig12= 8.97D+01 2.59D+00. 141 vectors produced by pass 2 Test12= 1.49D-14 1.00D-09 XBig12= 7.80D-02 2.70D-02. 141 vectors produced by pass 3 Test12= 1.49D-14 1.00D-09 XBig12= 4.78D-05 5.25D-04. 71 vectors produced by pass 4 Test12= 1.49D-14 1.00D-09 XBig12= 3.17D-09 4.83D-06. 4 vectors produced by pass 5 Test12= 1.49D-14 1.00D-09 XBig12= 3.42D-13 7.68D-08. 1 vectors produced by pass 6 Test12= 1.49D-14 1.00D-09 XBig12= 3.30D-16 1.01D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 640 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 178.13 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 204.426 15.588 183.719 3.324 -2.277 146.251 278.541 21.226 286.301 6.939 3.590 267.856 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5834.300S 2018-02-14T05:58:08.000+01:00 -18.82333 -18.82069 -18.77825 -18.77752 -18.76870 -18.76498 -18.75541 -10.04442 -10.03964 -9.99184 -9.96815 -9.95565 -9.95208 -9.94908 -9.94869 -9.93998 -9.91103 -9.89034 -9.88975 -9.88149 -9.87798 -1.03224 -1.01819 -0.95463 -0.94706 -0.94103 -0.92691 -0.92425 -0.74730 -0.72052 -0.70779 -0.69377 -0.67681 -0.63975 -0.61830 -0.60359 -0.57438 -0.55654 -0.54351 -0.53664 -0.51400 -0.50231 -0.49133 -0.47854 -0.45589 -0.45122 -0.43732 -0.43185 -0.42474 -0.41799 -0.41456 -0.40832 -0.40357 -0.39839 -0.38903 -0.38022 -0.37553 -0.36889 -0.36705 -0.36472 -0.35942 -0.35231 -0.34919 -0.34464 -0.33707 -0.33226 -0.32913 -0.31684 -0.31040 -0.30497 -0.29559 -0.28656 -0.28308 -0.27854 -0.27542 -0.27130 -0.26959 -0.26307 -0.24813 -0.24381 -0.21830 -0.21281 -0.20895 -0.06171 -0.05833 0.01198 0.04042 0.04814 0.05771 0.07076 0.07542 0.08197 0.09059 0.09849 0.10073 0.10436 0.10886 0.11824 0.12317 0.12461 0.13053 0.13482 0.13912 0.14306 0.14709 0.14785 0.15602 0.15768 0.16029 0.16352 0.16955 0.17004 0.17424 0.17657 0.17836 0.18090 0.18546 0.18704 0.18859 0.19407 0.19606 0.20246 0.20755 0.20928 0.21566 0.22177 0.23239 0.23994 0.24208 0.24924 0.25191 0.25707 0.26677 0.26863 0.27657 0.28117 0.28758 0.29824 0.30437 0.30900 0.31734 0.32080 0.32182 0.33027 0.33710 0.33822 0.35365 0.35510 0.35716 0.36488 0.36612 0.37482 0.37884 0.38988 0.39675 0.40140 0.40944 0.41678 0.41976 0.43293 0.44200 0.45327 0.46506 0.46979 0.47553 0.49072 0.49279 0.50777 0.51222 0.52283 0.52992 0.53845 0.59061 0.61762 0.62780 0.67079 0.68433 0.70054 0.72644 0.74136 0.75584 0.75825 0.79383 0.79578 0.81405 0.83972 0.84496 0.85175 0.87068 0.87380 0.88575 0.88809 0.89732 0.90120 0.91513 0.91707 0.92729 0.94503 0.95409 0.95741 0.96791 0.97452 0.98126 0.99633 1.00604 1.01361 1.02691 1.03221 1.05053 1.05755 1.06594 1.07672 1.08515 1.09399 1.10062 1.11092 1.11399 1.12495 1.14694 1.15603 1.16454 1.17085 1.17217 1.18772 1.20416 1.22488 1.22551 1.25765 1.27466 1.32392 1.34783 1.36676 1.38671 1.44433 1.62875 1.66175 1.68995 1.71750 1.74812 1.76817 1.76958 22.36018 22.39569 22.45429 22.48775 22.51552 22.54772 22.56246 22.57125 22.58981 22.61001 22.61553 22.62622 22.65583 22.68240 41.48368 41.49053 41.51213 41.51846 41.52759 41.53841 41.54797 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 O O O O O O O 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 H H H H -0.291991 -0.267859 -0.272456 -0.254734 -0.449006 -0.223759 -0.250234 -0.395080 -0.251536 -0.345522 -0.227136 -0.323851 -0.084929 -0.266490 -0.698096 -0.293727 0.263478 -0.699156 -0.146081 0.236382 -0.655864 0.195882 0.261220 0.182907 0.186537 0.194395 0.185027 0.189425 0.199060 0.218598 0.201871 0.269633 0.224849 0.216567 0.214463 0.209093 0.230111 0.239812 0.269180 0.234752 0.239335 0.240537 0.243096 0.223255 0.229561 0.241157 0.357323 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 O O O O O O O C C C C C C C C C C C C C C -0.291991 -0.267859 -0.272456 -0.254734 -0.091682 -0.223759 -0.250234 0.062022 0.117908 0.033900 0.161349 0.096617 0.184704 0.174925 -0.044428 0.215266 0.263478 0.015468 0.097015 0.236382 0.038109 0.00000 -1.51040127e+00 -3.38908211e-02 6.49196161e-01 2.04425908e+02 1.55875458e+01 1.83719224e+02 3.32439946e+00 -2.27673438e+00 1.46250979e+02 -13.8553 -6.5941 -4.3785 -0.0011 -0.0009 0.0002 6.6466 17.8077 23.8859 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -1.1894 17.6034 23.8402 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