Gaussian 09 GINC-KIMIK2076 CBGUSER 000019123 EM64L-G09RevD.01 24-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 276.20149999999984 0 1 AuxInfo=1/0/N:18,9,12,11,8,6,21,22,5,19,20,7,4,15,16,10,13,17,14,1,3,2/CRV:7.3,8.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3,21.1,22.1/rA:46OO1O1CCCCCCC3CCC3C3C3C3C3CC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s6;s4;s7;s8;s11;s1s10;s2s10;s13;s15;s3s14s16;s12;s15;s16;s19;s20s21;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s11;s11;s12;s12;s18;s18;s18;s19;s20;s1;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28093.inp" -scrdir="/scratch/" chk=000019123.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000019123 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R47 1 1 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 14 15 15 16 16 18 18 18 19 19 20 20 21 21 22 13 44 14 17 5 7 9 23 6 24 25 8 26 27 10 28 29 11 30 31 32 33 34 13 14 12 35 36 18 37 38 15 17 16 19 17 20 39 40 41 21 42 22 43 22 45 46 1.3823 0.9691 1.2235 1.2211 1.5451 1.5436 1.5325 1.0971 1.5343 1.095 1.097 1.5317 1.0981 1.0959 1.4935 1.0975 1.0984 1.5301 1.0968 1.0961 1.0941 1.0951 1.0956 1.3483 1.49 1.5292 1.0967 1.0966 1.5202 1.0962 1.0962 1.4796 1.4977 1.4005 1.406 1.4682 1.4008 1.0946 1.0947 1.0947 1.3982 1.0877 1.3918 1.0865 1.391 1.0863 1.0859 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A84 A85 13 5 5 5 7 7 9 4 4 4 6 6 24 5 5 5 8 8 26 4 4 4 10 10 28 6 6 6 11 11 30 4 4 4 32 32 33 7 7 13 8 8 8 12 12 35 11 11 11 18 18 37 1 1 10 2 2 10 13 13 16 15 15 17 3 3 14 12 12 12 39 39 40 15 15 21 16 16 22 19 19 22 20 20 21 1 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 44 7 9 23 9 23 23 6 24 25 24 25 25 8 26 27 26 27 27 10 28 29 28 29 29 11 30 31 30 31 31 32 33 34 33 34 34 13 14 14 12 35 36 35 36 36 18 37 38 37 38 38 10 15 15 10 17 17 16 19 19 17 20 20 14 16 16 39 40 41 40 41 41 21 42 42 22 43 43 22 45 45 21 46 46 109.7226 111.2076 111.5527 108.8624 109.0809 108.1706 107.8496 115.8121 110.1272 109.1559 106.675 107.5665 107.1375 115.7764 107.6239 109.8315 107.9454 109.6198 105.5133 113.6588 109.3952 109.4644 110.4216 109.7472 103.6808 113.4316 109.1914 109.1908 109.5354 108.4724 106.8045 111.4025 111.2829 110.779 108.3299 106.9053 107.9656 126.4052 114.4716 119.1221 111.2465 109.5814 109.4102 109.4591 109.8951 107.1581 111.4691 109.8504 109.8927 109.1047 109.1895 107.2338 123.2678 113.907 122.8246 123.3431 117.6224 119.0343 120.9405 121.4975 117.562 119.1376 121.5661 119.2963 118.0715 122.9918 118.9367 110.2622 111.0068 110.9949 108.0784 108.0816 108.3108 121.1616 121.2082 117.6302 119.7643 121.3066 118.9291 120.172 119.8523 119.9756 119.7739 120.1148 120.1113 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 44 44 7 7 7 9 9 9 23 23 23 5 5 5 9 9 9 23 23 23 5 5 5 7 7 7 23 23 23 4 4 4 24 24 24 25 25 25 5 5 5 26 26 26 27 27 27 4 4 28 28 29 29 6 6 6 30 30 30 31 31 31 7 7 14 14 7 7 13 13 8 8 8 35 35 35 36 36 36 11 11 11 37 37 37 38 38 38 1 1 10 10 2 2 10 10 13 13 19 19 13 13 16 16 15 15 20 20 15 15 17 17 15 15 42 42 16 16 43 43 19 19 45 45 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 13 13 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 12 12 12 12 12 12 12 12 12 18 18 18 18 18 18 18 18 18 15 15 15 15 17 17 17 17 16 16 16 16 19 19 19 19 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 10 15 6 24 25 6 24 25 6 24 25 10 28 29 10 28 29 10 28 29 32 33 34 32 33 34 32 33 34 8 26 27 8 26 27 8 26 27 11 30 31 11 30 31 11 30 31 13 14 13 14 13 14 12 35 36 12 35 36 12 35 36 1 15 1 15 2 17 2 17 18 37 38 18 37 38 18 37 38 39 40 41 39 40 41 39 40 41 16 19 16 19 3 16 3 16 17 20 17 20 21 42 21 42 3 14 3 14 22 43 22 43 22 45 22 45 21 46 21 46 20 46 20 46 2.7834 -177.4859 -179.0144 59.8719 -57.4852 -56.9907 -178.1044 64.5385 61.9042 -59.2095 -176.5665 -59.6177 64.3072 177.2844 176.9349 -59.1403 53.837 59.8768 -176.1983 -63.2211 65.5583 -55.4514 -175.5746 -171.1995 67.7908 -52.3324 -53.938 -174.9478 64.9291 -63.7637 175.4114 61.0246 59.1861 -61.6388 -176.0256 173.8612 53.0364 -61.3505 178.2179 -59.3203 57.1209 -61.1307 61.3311 177.7723 53.3205 175.7824 -67.7765 92.7264 -87.6741 -30.6399 148.9597 -144.3307 35.2689 -176.2881 -55.1118 62.103 61.4408 -177.3829 -60.1681 -54.7881 66.3882 -176.397 -1.3331 178.9599 179.0841 -0.6229 1.307 -178.8434 -179.0619 0.7877 -178.662 -57.6046 60.145 60.09 -178.8525 -61.103 -57.3361 63.7213 -178.5291 -179.9587 60.2993 -60.2203 58.5497 -61.1923 178.2881 -58.3567 -178.0987 61.3817 -179.5179 0.5067 0.2141 -179.7613 -0.7181 179.3039 179.4237 -0.5543 0.0329 -179.9712 -179.9907 0.0052 179.9715 -0.0094 -0.0047 -179.9856 -179.8223 0.1546 0.1818 -179.8414 0.001 -179.9902 179.9969 0.0057 -0.0019 -179.992 179.9797 -0.0104 -0.0077 179.9992 179.9836 -0.0095 0.0082 -179.9987 179.9982 -0.0086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 266 276 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 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= 16290 NPrTT= 82344 LenC2= 13759 LenP2D= 42617. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 1.37D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 266 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00183 0.00261 0.00275 0.00325 0.00344 0.00377 0.00489 0.00579 0.00836 0.01002 0.01396 0.01508 0.01641 0.01770 0.01826 0.01924 0.02060 0.02089 0.02135 0.02159 0.02174 0.02202 0.02301 0.03220 0.03312 0.03352 0.03468 0.03505 0.03531 0.03549 0.04313 0.04450 0.04650 0.04750 0.04802 0.04817 0.04865 0.05054 0.05188 0.05437 0.05511 0.05535 0.05549 0.05616 0.08362 0.08427 0.08464 0.08600 0.08810 0.09765 0.12215 0.12269 0.12289 0.12375 0.12545 0.13285 0.15139 0.15968 0.15989 0.16000 0.16000 0.16000 0.16000 0.16002 0.16008 0.16023 0.16200 0.16936 0.18274 0.21614 0.21761 0.21906 0.21981 0.22036 0.22165 0.22578 0.23527 0.24127 0.24684 0.24834 0.24970 0.25044 0.25111 0.25703 0.26807 0.28226 0.29064 0.29180 0.29292 0.29440 0.29539 0.30440 0.30996 0.32122 0.32511 0.33668 0.33890 0.33908 0.33938 0.33989 0.34035 0.34054 0.34061 0.34067 0.34104 0.34104 0.34140 0.34172 0.34222 0.34233 0.34277 0.34289 0.34302 0.34433 0.34800 0.35035 0.35200 0.35235 0.35274 0.35660 0.36848 0.41125 0.41633 0.44802 0.45754 0.46751 0.47432 0.48590 0.52529 0.54751 0.84817 0.93803 RFO step: Lambda=-5.12150752D-08. 1 2 3 0.00152954 0.00000129 0.00000000 0.00000093 0.00000001 0.00000001 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 R47 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 A84 A85 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 2.63222 1.87503 2.40161 2.38438 2.93352 2.95355 2.92133 2.09296 2.92850 2.09620 2.10757 2.92223 2.09702 2.09466 2.86750 2.10473 2.08970 2.92075 2.09835 2.09534 2.08649 2.09386 2.08877 2.62280 2.77837 2.92104 2.09866 2.09857 2.91791 2.09601 2.09589 2.78452 2.94005 2.69657 2.67614 2.81993 2.67365 2.08916 2.09116 2.09108 2.66930 2.06508 2.66604 2.06918 2.67521 2.06966 2.06897 1.93113 1.94337 1.95740 1.90087 1.90627 1.86043 1.89227 2.02084 1.90313 1.89082 1.88481 1.88796 1.87093 1.99296 1.89002 1.92097 1.89614 1.90894 1.84906 2.00470 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0.00002 0.00023 0.00030 0.00050 0.00054 0.00059 0.00044 0.00048 0.00054 0.00040 0.00044 0.00049 -0.00073 -0.00073 -0.00073 -0.00066 -0.00067 -0.00067 -0.00059 -0.00059 -0.00059 0.00035 0.00040 0.00038 0.00039 0.00044 0.00042 0.00033 0.00038 0.00036 -0.00062 -0.00067 -0.00069 -0.00062 -0.00068 -0.00069 -0.00068 -0.00073 -0.00074 -0.00052 -0.00053 -0.00052 -0.00042 -0.00044 -0.00042 -0.00037 -0.00039 -0.00037 -0.00005 -0.00033 0.00000 -0.00028 -0.00006 -0.00034 0.00060 0.00058 0.00056 0.00062 0.00059 0.00058 0.00066 0.00064 0.00062 -0.00008 -0.00015 0.00020 0.00013 -0.00010 -0.00011 -0.00037 -0.00037 0.00040 0.00044 0.00038 0.00043 0.00047 0.00041 0.00045 0.00049 0.00043 0.00042 0.00039 0.00042 0.00042 0.00039 0.00043 0.00042 0.00039 0.00042 0.00001 -0.00002 0.00007 0.00004 0.00058 0.00041 0.00058 0.00042 -0.00002 -0.00005 0.00002 -0.00002 0.00004 0.00003 0.00001 0.00000 -0.00039 -0.00022 -0.00035 -0.00019 0.00003 0.00002 -0.00001 -0.00002 -0.00001 -0.00002 0.00000 -0.00001 -0.00003 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-0.00007 -0.00004 -0.00005 0.00006 0.00004 0.00003 0.00001 -0.00036 -0.00008 -0.00036 -0.00007 0.00004 0.00002 0.00003 0.00001 -0.00001 -0.00002 0.00001 0.00000 -0.00002 -0.00003 0.00000 -0.00001 0.00001 0.00002 0.00002 0.00003 2.63227 1.87506 2.40160 2.38439 2.93354 2.95358 2.92133 2.09297 2.92848 2.09617 2.10756 2.92223 2.09699 2.09464 2.86753 2.10471 2.08970 2.92076 2.09835 2.09531 2.08647 2.09386 2.08875 2.62279 2.77837 2.92103 2.09865 2.09856 2.91790 2.09600 2.09588 2.78457 2.94009 2.69657 2.67614 2.81990 2.67364 2.08914 2.09115 2.09107 2.66929 2.06507 2.66603 2.06919 2.67517 2.06965 2.06896 1.93117 1.94354 1.95732 1.90094 1.90618 1.86043 1.89220 2.02079 1.90318 1.89086 1.88479 1.88799 1.87089 1.99295 1.89009 1.92088 1.89613 1.90897 1.84907 2.00480 1.90109 1.87592 1.95303 1.86774 1.85329 1.96876 1.90802 1.92040 1.90787 1.90134 1.85388 1.94900 1.93677 1.93427 1.87968 1.87704 1.88436 2.15822 2.04263 2.08222 1.97804 1.90820 1.90754 1.90614 1.90639 1.85338 1.97153 1.90517 1.90544 1.91227 1.91212 1.85357 2.13747 1.97402 2.17169 2.12861 2.08103 2.07353 2.08293 2.11482 2.08543 2.10064 2.09312 2.08943 2.09244 2.13560 2.05514 1.94638 1.93721 1.93707 1.88125 1.88128 1.87786 2.09621 2.07864 2.10834 2.10069 2.06117 2.12132 2.10194 2.08811 2.09314 2.08897 2.09722 2.09700 -0.07971 3.06486 3.09303 0.96410 -1.06662 -1.04810 3.10615 1.07544 1.04631 -1.08263 -3.11334 -1.13529 1.07090 3.07177 2.97674 -1.10025 0.90061 0.93587 -3.14113 -1.14026 1.05710 -1.04029 -3.13375 -3.06303 1.12277 -0.97070 -1.04239 -3.13978 1.04994 -1.05974 3.10869 1.09483 1.07895 -1.03581 -3.04967 3.09837 0.98361 -1.03025 -3.03183 -0.90529 1.12431 -0.92042 1.20612 -3.04746 1.09038 -3.06627 -1.03667 1.68970 -1.46800 -0.48953 2.63596 -2.51280 0.61269 -3.12868 -0.99793 1.02391 1.02788 -3.12455 -1.10271 -0.99092 1.13984 -3.12151 -0.03546 3.10281 3.12257 -0.02233 0.01806 -3.11779 -3.13890 0.00844 -3.13772 -1.00572 1.01348 1.01357 -3.13763 -1.11843 -1.00648 1.12551 -3.13847 -3.13991 1.04537 -1.04206 1.01527 -1.08264 3.11312 -1.01167 -3.10958 1.08618 -3.12604 0.01150 0.01860 -3.12705 0.01129 -3.12799 -3.13589 0.00802 -0.00035 3.13903 -3.13796 0.00142 -3.14153 0.00055 -0.00400 3.13808 3.13217 -0.01180 -0.00722 3.13200 0.00185 -3.13980 3.14125 -0.00040 0.00333 -3.13930 -3.13875 0.00180 -0.00254 3.13992 3.13911 -0.00161 -0.00005 3.14067 -3.14060 0.00012 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000050 0.000009 0.006273 0.001530 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.168442e-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 R47 1 1 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 14 15 15 16 16 18 18 18 19 19 20 20 21 21 22 13 44 14 17 5 7 9 23 6 24 25 8 26 27 10 28 29 11 30 31 32 33 34 13 14 12 35 36 18 37 38 15 17 16 19 17 20 39 40 41 21 42 22 43 22 45 46 1.3929 0.9922 1.2709 1.2618 1.5524 1.563 1.5459 1.1075 1.5497 1.1093 1.1153 1.5464 1.1097 1.1084 1.5174 1.1138 1.1058 1.5456 1.1104 1.1088 1.1041 1.108 1.1053 1.3879 1.4702 1.5457 1.1106 1.1105 1.5441 1.1092 1.1091 1.4735 1.5558 1.427 1.4162 1.4922 1.4148 1.1055 1.1066 1.1066 1.4125 1.0928 1.4108 1.095 1.4157 1.0952 1.0949 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A84 A85 13 5 5 5 7 7 9 4 4 4 6 6 24 5 5 5 8 8 26 4 4 4 10 10 28 6 6 6 11 11 30 4 4 4 32 32 33 7 7 13 8 8 8 12 12 35 11 11 11 18 18 37 1 1 10 2 2 10 13 13 16 15 15 17 3 3 14 12 12 12 39 39 40 15 15 21 16 16 22 19 19 22 20 20 21 1 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 44 7 9 23 9 23 23 6 24 25 24 25 25 8 26 27 26 27 27 10 28 29 28 29 29 11 30 31 30 31 31 32 33 34 33 34 34 13 14 14 12 35 36 35 36 36 18 37 38 37 38 38 10 15 15 10 17 17 16 19 19 17 20 20 14 16 16 39 40 41 40 41 41 21 42 42 22 43 43 22 45 45 21 46 46 110.6456 111.3468 112.151 108.9119 109.2213 106.5951 108.4189 115.7857 109.0411 108.3362 107.9919 108.172 107.1965 114.1881 108.29 110.0632 108.6409 109.3741 105.9433 114.8609 108.9245 107.486 111.8981 107.0172 106.1871 112.8004 109.3226 110.0286 109.3124 108.9413 106.22 111.6715 110.9693 110.8241 107.6972 107.5461 107.9659 123.658 117.0347 119.3013 113.3334 109.3332 109.2923 109.2147 109.2273 106.1914 112.9596 109.1596 109.1742 109.5635 109.556 106.2021 122.4738 113.0978 124.4282 121.9558 119.2367 118.8067 119.345 121.1666 119.488 120.3563 119.9259 119.7177 119.8875 122.3627 117.7497 111.5194 110.9937 110.9869 107.7869 107.7889 107.5941 120.1037 119.0983 120.7979 120.3613 118.0972 121.5416 120.4316 119.6403 119.9281 119.689 120.1625 120.1485 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 44 44 7 7 7 9 9 9 23 23 23 5 5 5 9 9 9 23 23 23 5 5 5 7 7 7 23 23 23 4 4 4 24 24 24 25 25 25 5 5 5 26 26 26 27 27 27 4 4 28 28 29 29 6 6 6 30 30 30 31 31 31 7 7 14 14 7 7 13 13 8 8 8 35 35 35 36 36 36 11 11 11 37 37 37 38 38 38 1 1 10 10 2 2 10 10 13 13 19 19 13 13 16 16 15 15 20 20 15 15 17 17 15 15 42 42 16 16 43 43 19 19 45 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 13 13 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 12 12 12 12 12 12 12 12 12 18 18 18 18 18 18 18 18 18 15 15 15 15 17 17 17 17 16 16 16 16 19 19 19 19 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 10 15 6 24 25 6 24 25 6 24 25 10 28 29 10 28 29 10 28 29 32 33 34 32 33 34 32 33 34 8 26 27 8 26 27 8 26 27 11 30 31 11 30 31 11 30 31 13 14 13 14 13 14 12 35 36 12 35 36 12 35 36 1 15 1 15 2 17 2 17 18 37 38 18 37 38 18 37 38 39 40 41 39 40 41 39 40 41 16 19 16 19 3 16 3 16 17 20 17 20 21 42 21 42 3 14 3 14 22 43 22 43 22 45 22 45 21 46 21 46 20 46 20 -4.5722 175.588 177.2051 55.2246 -61.1268 -60.061 177.9585 61.6071 59.9443 -62.0362 -178.3876 -64.9538 61.4448 176.0896 170.645 -62.9564 51.6884 53.7045 -179.8968 -65.252 60.5432 -59.629 -179.5749 -175.5283 64.2995 -55.6464 -59.7488 -179.9211 60.1331 -60.6842 178.1508 62.7653 61.8531 -59.3119 -174.6974 177.56 56.395 -58.9905 -173.6667 -51.8258 64.4616 -52.6962 69.1448 -174.5678 62.5125 -175.6465 -59.3591 96.797 -84.1075 -28.0573 151.0382 -143.9847 35.1107 -179.2749 -57.1896 58.6533 58.8784 -179.0363 -63.1934 -56.7918 65.2935 -178.8637 -2.0312 177.7901 178.8927 -1.2859 1.0217 -178.6386 -179.8417 0.498 -179.7905 -57.6376 58.0559 58.0581 -179.789 -64.0955 -57.6825 64.4704 -179.8361 -179.9214 59.8785 -59.7233 58.1526 -62.0476 178.3507 -57.9821 -178.1822 62.216 -179.1017 0.6676 1.0621 -179.1685 0.6277 -179.2239 -179.7026 0.4458 -0.0165 179.8574 -179.7898 0.0842 -179.9998 0.0293 -0.2309 179.7983 179.4808 -0.6715 -0.3934 179.4543 0.1037 -179.8985 179.9785 -0.0238 0.1917 -179.8673 -179.8379 0.1031 -0.1445 179.9063 179.8579 -0.0914 -0.0032 179.9461 -179.944 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 276.20149999999984 AuxInfo=1/0/N:18,9,12,11,8,6,21,22,5,19,20,7,4,15,16,10,13,17,14,1,3,2/CRV:7.3,8.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3,21.1,22.1/rA:46OO1O1CCCCCCC3CCC3C3C3C3C3CC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s6;s4;s7;s8;s11;s1s10;s2s10;s13;s15;s3s14s16;s12;s15;s16;s19;s20s21;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s11;s11;s12;s12;s18;s18;s18;s19;s20;s1;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.785973 0.000000 5.472780 2.639650 0.000000 3.719506 3.420445 5.542931 0.000000 3.250412 4.501302 6.127858 1.545055 0.000000 4.633959 5.595056 7.198390 2.608803 1.534341 0.000000 2.993425 2.801629 4.844330 1.543625 2.548627 3.954134 0.000000 5.590331 5.518265 6.960310 3.224268 2.596967 1.531692 4.635398 0.000000 4.859236 4.439247 6.834888 1.532517 2.544695 3.082413 2.505603 3.796562 0.000000 2.402804 2.391824 3.671537 2.542357 3.041887 4.484558 1.493498 4.973354 3.862150 0.000000 6.980419 6.949630 8.357661 4.616717 3.954566 2.559492 6.091489 1.530053 4.872929 6.500604 0.000000 8.042487 7.276682 8.494914 5.546528 5.120116 3.906168 6.975994 2.524956 5.862184 7.260097 1.529230 0.000000 1.382336 3.575454 4.095579 3.436409 3.358378 4.790347 2.537432 5.422559 4.781069 1.348278 6.911843 7.763307 0.000000 3.749271 1.223450 2.335741 3.337104 4.081406 5.328315 2.508824 5.423040 4.612568 1.489983 6.925624 7.394465 2.448115 0.000000 2.399548 4.098274 3.602160 4.738352 4.568864 5.857968 3.898849 6.275954 6.163480 2.483921 7.727691 8.422124 1.479607 2.876084 0.000000 3.700345 3.648829 2.366280 5.242007 5.324929 6.535672 4.421084 6.665962 6.692998 2.931314 8.113937 8.578012 2.506262 2.554725 1.400474 0.000000 4.251912 2.332200 1.221150 4.681312 5.142688 6.323570 3.893879 6.289271 6.048584 2.574753 7.752934 8.091498 2.876114 1.497725 2.473704 1.468184 0.000000 9.397827 8.779550 9.984050 6.931669 6.435500 5.078999 8.403383 3.878027 7.082860 8.744476 2.520185 1.520220 9.208476 8.913629 9.865234 10.051209 9.599378 0.000000 2.775175 5.504199 4.763577 5.828776 5.377778 6.571689 5.055244 7.088365 7.220818 3.756455 8.451742 9.211523 2.517926 4.282102 1.406023 2.400096 3.747717 10.584084 0.000000 4.843697 4.805479 2.825455 6.603298 6.597511 7.718011 5.821674 7.742333 8.072377 4.331999 9.121591 9.471137 3.800293 3.833695 2.444854 1.400758 2.475955 10.904800 2.784827 0.000000 4.173201 6.331485 5.010218 7.076002 6.636814 7.745381 6.314549 8.106968 8.513064 4.925738 9.421499 10.047713 3.803519 5.148546 2.442598 2.777891 4.246014 11.396967 1.398175 2.407181 0.000000 5.030098 6.041714 4.215436 7.408892 7.166331 8.257473 6.637016 8.401216 8.887543 5.157676 9.729197 10.168191 4.304427 4.970236 2.824836 2.415518 3.753603 11.547555 2.417580 1.391759 1.390989 0.000000 4.385896 2.920362 5.043505 1.097082 2.164900 2.868575 2.154665 2.919430 2.140770 2.775289 4.323586 4.982350 3.809065 3.074400 4.898299 5.127913 4.360676 6.430608 6.090782 6.426241 7.216905 7.361615 0.000000 2.803318 4.292189 5.476442 2.179560 1.094976 2.125403 2.791833 2.800661 3.491741 2.701018 4.224210 5.240484 2.748775 3.658175 3.733425 4.476946 4.463706 6.610212 4.494640 5.672402 5.682763 6.187787 2.494917 0.000000 2.883000 5.164005 6.765682 2.168663 1.097047 2.138636 2.758661 3.503354 2.815435 3.349730 4.696806 5.997644 3.418176 4.635941 4.719307 5.693473 5.685750 7.215787 5.351024 6.968087 6.686706 7.394281 3.066904 1.763636 0.000000 4.701317 6.416105 7.770052 3.518672 2.140133 1.098069 4.687306 2.142022 4.041944 5.045491 2.790829 4.213605 5.071606 5.990624 6.025379 6.828953 6.836944 5.219535 6.517680 7.923052 7.652393 8.289128 3.857153 2.430907 2.388213 0.000000 5.273630 6.121947 7.985190 2.873783 2.167013 1.095851 4.279122 2.161984 2.759856 5.104124 2.756016 4.164493 5.522529 5.987853 6.715999 7.420837 7.122313 5.164264 7.456153 8.659475 8.686633 9.228009 3.254132 3.041397 2.475448 1.746520 0.000000 2.714407 3.796193 5.686823 2.170837 2.817745 4.247244 1.097522 5.216271 2.726689 2.139853 6.607119 7.651095 2.734826 3.391987 4.184771 4.953001 4.658232 9.018205 5.142411 6.332966 6.478924 6.986627 3.061891 3.188004 2.580351 4.842033 4.440545 0.000000 3.942756 2.475789 4.825455 2.172359 3.495862 4.767888 1.098376 5.298873 2.685334 2.132011 6.710686 7.473394 3.342173 2.603459 4.565775 4.853632 4.064624 8.898654 5.807575 6.224262 6.992459 7.170118 2.501332 3.803643 3.751855 5.607877 4.965139 1.726619 0.000000 5.357111 5.345659 6.389843 3.582694 2.841201 2.157239 4.780334 1.096845 4.495566 4.778695 2.160206 2.774642 5.077440 5.112323 5.704413 6.013252 5.746556 4.172678 6.454262 6.972679 7.354627 7.588224 3.178429 2.601973 3.787392 2.470127 3.062658 5.434356 5.509449 0.000000 5.825447 4.879893 6.547500 2.879257 2.824402 2.156658 4.309037 1.096071 3.344189 4.761299 2.145966 2.704753 5.465067 5.010383 6.363872 6.597453 5.987640 4.133267 7.349058 7.721311 8.371556 8.538008 2.299716 3.132446 3.827875 3.049307 2.536956 5.027669 4.774092 1.760562 0.000000 5.656976 5.084351 7.441223 2.183871 2.852725 2.809969 3.469673 3.306941 1.094068 4.699205 4.125124 5.083662 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0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 276.20149999999984 AuxInfo=1/0/N:18,9,12,11,8,6,21,22,5,19,20,7,4,15,16,10,13,17,14,1,3,2/CRV:7.3,8.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3,21.1,22.1/rA:46OO1O1CCCCCCC3CCC3C3C3C3C3CC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s6;s4;s7;s8;s11;s1s10;s2s10;s13;s15;s3s14s16;s12;s15;s16;s19;s20s21;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s11;s11;s12;s12;s18;s18;s18;s19;s20;s1;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.831615 0.000000 5.552250 2.805325 0.000000 3.778474 3.435259 5.691735 0.000000 3.377240 4.565208 6.317712 1.552352 0.000000 4.788908 5.607980 7.328878 2.627606 1.549695 0.000000 2.978412 2.845827 4.989821 1.562951 2.572738 3.992284 0.000000 5.663265 5.412545 6.958225 3.191284 2.599351 1.546379 4.602436 0.000000 4.957445 4.402685 6.961309 1.545903 2.570852 3.145700 2.534467 3.818263 0.000000 2.437728 2.398881 3.747598 2.596059 3.154551 4.574891 1.517414 4.952214 3.916071 0.000000 7.042678 6.861271 8.295551 4.657850 3.970179 2.575377 6.118495 1.545596 5.026552 6.489711 0.000000 8.098558 7.192136 8.393163 5.628636 5.180077 3.961635 7.031071 2.582781 6.049060 7.247926 1.545748 0.000000 1.392910 3.633494 4.164455 3.521230 3.511000 4.935389 2.561910 5.467417 4.882617 1.387925 6.935719 7.778314 0.000000 3.767027 1.270878 2.443143 3.380259 4.173576 5.380335 2.547992 5.357565 4.634147 1.470248 6.856586 7.321785 2.466841 0.000000 2.392024 4.212049 3.690757 4.840044 4.738685 6.019598 3.939068 6.347759 6.272074 2.531810 7.742237 8.421902 1.473505 2.941438 0.000000 3.710813 3.761280 2.415478 5.342891 5.491298 6.675912 4.476161 6.702637 6.788840 2.959250 8.083673 8.523655 2.503659 2.609460 1.426963 0.000000 4.290564 2.442765 1.261762 4.784340 5.298189 6.433285 3.979386 6.276273 6.134796 2.605105 7.692383 8.005284 2.903226 1.555806 2.532842 1.492244 0.000000 9.469278 8.727580 9.874693 7.057570 6.513959 5.151295 8.502778 3.961062 7.341547 8.759722 2.575972 1.544092 9.235604 8.863179 9.856941 9.984180 9.513439 0.000000 2.753759 5.627800 4.869237 5.922889 5.543083 6.749411 5.077302 7.196785 7.328067 3.807857 8.488467 9.233715 2.517253 4.357026 1.416153 2.455841 3.825730 10.586653 0.000000 4.851638 4.950220 2.873643 6.722345 6.779653 7.876920 5.890750 7.806824 8.186644 4.373811 9.096064 9.415414 3.801811 3.912025 2.460157 1.414835 2.514316 10.819103 2.829893 0.000000 4.166255 6.474553 5.102404 7.187881 6.820021 7.938161 6.354832 8.232604 8.634892 4.981979 9.455965 10.060136 3.807947 5.234271 2.450991 2.827118 4.319330 11.375493 1.412530 2.443950 0.000000 5.037966 6.196445 4.283466 7.535955 7.361836 8.445680 6.701470 8.510046 9.016857 5.214308 9.738048 10.147521 4.313242 5.060622 2.839878 2.451520 3.813168 11.487588 2.454595 1.410807 1.415661 0.000000 4.403553 2.882073 5.134418 1.107547 2.179669 2.874885 2.158301 2.855065 2.167586 2.761969 4.332839 5.036988 3.837833 3.058414 4.954549 5.177644 4.404626 6.529343 6.150128 6.500926 7.294029 7.449255 0.000000 2.827013 4.374222 5.662349 2.182620 1.109263 2.166556 2.764701 2.842380 3.519373 2.763660 4.228416 5.294156 2.831294 3.739490 3.860671 4.621511 4.607844 6.664754 4.612918 5.836111 5.828140 6.357229 2.516836 0.000000 3.109008 5.268830 7.018985 2.177830 1.115275 2.173346 2.804113 3.536393 2.812453 3.530658 4.742913 6.081905 3.655265 4.783408 4.963883 5.931548 5.906868 7.317704 5.590154 7.219927 6.941784 7.661116 3.090880 1.790480 0.000000 4.897263 6.457687 7.915171 3.553788 2.170795 1.109695 4.743345 2.172489 4.126101 5.165223 2.751358 4.211893 5.247331 6.067424 6.215849 6.994591 6.967532 5.212611 6.730658 8.104417 7.878303 8.504276 3.872072 2.471591 2.457767 0.000000 5.472802 6.138609 8.133344 2.914287 2.192894 1.108447 4.353961 2.181096 2.845005 5.225906 2.839647 4.267901 5.703342 6.059020 6.904231 7.582537 7.251959 5.302989 7.659219 8.837722 8.902223 9.436532 3.281258 3.090195 2.501679 1.770826 0.000000 2.674740 3.868890 5.846445 2.193731 2.817900 4.287134 1.113776 5.201125 2.786100 2.191730 6.658251 7.730236 2.756170 3.452073 4.205968 5.003002 4.754638 9.144522 5.128878 6.389025 6.484721 7.026675 3.081069 3.113393 2.588541 4.896306 4.531227 0.000000 3.926269 2.487188 4.961816 2.168939 3.506967 4.786162 1.105821 5.239522 2.667264 2.123097 6.730978 7.523004 3.352973 2.619961 4.596186 4.895335 4.134103 9.004088 5.824343 6.284995 7.026667 7.227205 2.488503 3.785790 3.775889 5.648457 5.012874 1.774834 0.000000 5.317743 5.084978 6.225132 3.432286 2.785947 2.181882 4.601576 1.110401 4.419041 4.598969 2.181063 2.819772 4.982769 4.881327 5.653148 5.914548 5.573379 4.255114 6.471815 6.918209 7.397964 7.601255 2.968656 2.579145 3.794984 2.562259 3.095451 5.284519 5.299554 0.000000 5.968037 4.845172 6.656731 2.905222 2.893622 2.189800 4.348164 1.108805 3.351865 4.824276 2.175060 2.796961 5.599843 5.039372 6.538349 6.744931 6.083778 4.239622 7.552693 7.902012 8.597947 8.757718 2.318101 3.277540 3.892771 3.094180 2.515954 5.077627 4.770739 1.774898 0.000000 5.753360 5.087135 7.601857 2.206705 2.848743 2.833199 3.513155 3.346535 1.104124 4.770040 4.312551 5.326800 5.699610 5.390967 7.038325 7.519673 6.841303 6.511656 8.070313 8.885860 9.352529 9.719591 2.525299 3.862900 3.207527 3.843056 2.267755 3.818354 3.683564 4.164510 2.832857 0.000000 4.844564 5.164070 7.650505 2.200798 2.832477 3.497134 2.821509 4.505727 1.108022 4.281930 5.642018 6.821858 5.051260 5.238401 6.508078 7.209505 6.719753 8.041554 7.430330 8.615438 8.797885 9.327055 3.099042 3.830607 2.618676 4.291471 3.068437 2.614969 3.052405 5.126801 4.233630 1.786223 0.000000 5.534009 4.119048 6.854569 2.196924 3.532231 4.160145 2.746594 4.605857 1.105329 4.131145 5.808093 6.654058 5.279064 4.603670 6.628174 6.986499 6.152516 7.964513 7.788833 8.382484 9.056669 9.322498 2.515722 4.358779 3.816300 5.182867 3.870159 3.104790 2.409722 5.150449 3.935355 1.782327 1.790251 0.000000 7.543414 7.361762 9.064362 4.868304 4.279663 2.797166 6.406205 2.181453 4.891482 7.006107 1.110562 2.180048 7.531484 7.451863 8.475354 8.881782 8.434722 2.803845 9.245194 9.970941 10.294240 10.631305 4.663164 4.781194 4.911751 3.041735 2.607942 6.857224 6.949776 3.097247 2.539032 4.008778 5.424734 5.662201 0.000000 7.053253 7.517004 8.743100 5.208124 4.221621 2.808041 6.588907 2.180886 5.687059 6.857237 1.110514 2.180177 7.091648 7.343707 7.816317 8.266808 8.069230 2.801072 8.391350 9.206696 9.318448 9.699221 5.019390 4.342748 4.854482 2.523690 3.190819 7.024656 7.328653 2.530458 3.092005 5.049030 6.163243 6.572584 1.776060 0.000000 7.863996 6.939316 7.788003 5.764708 5.276945 4.251801 7.027075 2.807184 6.440430 7.008241 2.178295 1.109162 7.445860 6.974367 7.912094 7.916657 7.461112 2.182070 8.683867 8.691034 9.392660 9.399352 5.094810 5.159286 6.238847 4.431699 4.800861 7.785377 7.559211 2.588007 3.111205 5.869922 7.244879 7.034947 3.093835 2.535372 0.000000 8.309564 6.776919 8.152429 5.464166 5.326563 4.246635 6.860751 2.810660 5.754389 7.158654 2.178437 1.109099 7.869801 7.093568 8.567506 8.561123 7.860047 2.181925 9.514530 9.500884 10.364402 10.361837 4.749646 5.536406 6.285990 4.746486 4.436640 7.638772 7.197750 3.147557 2.567696 5.007365 6.631633 6.197910 2.532837 3.093986 1.773934 0.000000 10.247071 9.126818 10.119786 7.804863 7.373923 6.092603 9.206926 4.780747 8.123084 9.382741 3.539331 2.204264 9.900680 9.331855 10.432716 10.425532 9.888934 1.105536 11.196273 11.181639 11.901008 11.897258 7.162926 7.462096 8.242993 6.211753 6.285578 9.927100 9.643468 4.946293 4.924997 7.309747 8.898276 8.655402 3.819552 3.818278 2.530389 2.529168 0.000000 9.510542 9.272557 10.267258 7.465463 6.707165 5.311383 8.879187 4.283325 7.843567 9.063641 2.843721 2.198430 9.382484 9.267738 9.940381 10.153154 9.839083 1.106594 10.534677 10.928820 11.283355 11.472309 7.032499 6.771894 7.430163 5.138337 5.540733 9.449561 9.489133 4.472729 4.804273 7.056323 8.453332 8.570008 3.168239 2.615583 2.548046 3.108449 1.787229 0.000000 9.883443 9.150747 10.548458 7.233315 6.745184 5.305617 8.746340 4.284549 7.285699 9.180539 2.842389 2.198313 9.723772 9.358104 10.472451 10.666396 10.146901 1.106553 11.233052 11.587444 12.109044 12.278263 6.784259 7.064214 7.468448 5.412142 5.224280 9.327158 9.201077 4.819714 4.468488 6.350568 7.928958 7.891696 2.617078 3.161669 3.108509 2.548878 1.787219 1.785854 0.000000 2.379393 6.215146 5.823373 5.944904 5.386914 6.583696 5.149736 7.239514 7.259111 4.113828 8.489035 9.385123 2.727385 4.961337 2.169072 3.442267 4.699286 10.689605 1.092793 3.922650 2.184061 3.448752 6.345949 4.532163 5.231630 6.449926 7.436105 4.989144 5.995370 6.614123 7.687463 7.994492 7.211654 7.815914 9.176317 8.307959 8.916722 9.733512 11.383735 10.575306 11.276126 0.000000 5.818219 5.070311 2.532239 7.281209 7.471581 8.505802 6.489915 8.270271 8.717686 4.997347 9.526191 9.686237 4.661128 4.234175 3.440046 2.158692 2.690595 11.081837 3.924510 1.094965 3.447698 2.192152 6.920018 6.560211 8.011162 8.805126 9.459708 7.099998 6.751598 7.358434 8.270059 9.385707 9.241768 8.818676 10.422544 9.707609 8.916636 9.694413 11.345562 11.251129 11.881246 5.017170 0.000000 0.992223 4.839235 6.035626 3.162013 2.775256 4.224563 2.488698 5.268461 4.160637 2.501115 6.641907 7.799276 1.974667 3.959453 3.254972 4.463231 4.791764 9.151066 3.742711 5.699545 5.154906 5.988719 3.972414 2.541480 2.310266 4.406787 4.762396 1.964743 3.482967 5.114517 5.533775 4.964109 3.930181 4.796043 7.016057 6.705969 7.699062 7.973697 9.981116 9.233462 9.463892 3.330841 6.611788 0.000000 4.799532 7.547957 6.177221 8.056606 7.558872 8.628267 7.249412 8.995392 9.480295 5.944163 10.150306 10.796275 4.688282 6.298120 3.440771 3.922333 5.414544 12.050142 2.173686 3.436527 1.095216 2.179605 8.229041 6.568143 7.583614 8.452547 9.589665 7.275376 7.969009 8.165255 9.446053 10.184979 9.567386 9.958615 10.988677 9.913960 10.119941 11.177373 12.597186 11.873970 12.792460 2.513731 4.357365 5.782434 0.000000 6.104023 7.119904 4.950247 8.600770 8.411056 9.443190 7.781916 9.440935 10.089762 6.286211 10.611597 10.939027 5.408093 6.039355 3.934727 3.443678 4.690329 12.236062 3.445812 2.177450 2.181673 1.094854 8.470426 7.386485 8.724994 9.466681 10.455430 8.117781 8.279329 8.488720 9.701356 10.775756 10.417164 10.382868 11.542614 10.540861 10.129676 11.171613 12.589599 12.189843 13.074126 4.354021 2.533751 7.064440 2.511962 0.000000 0.3635876 0.1285662 0.1222767 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= 257 257 257 257 257 MxSgAt= 46 MxSgA2= 46. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 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= 16290 NPrTT= 82344 LenC2= 13711 LenP2D= 42333. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 1.53D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 256 256 256 257 257 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -962.283926913889 -962.452278123233 -0.168351209344 -962.541457002163 -0.089178878929 -960.164097453105 2.377359549057 -962.519836329718 -2.355738876612 -962.608779027524 -0.088942697806 -962.790060764135 -0.181281736611 -962.804357476777 -0.014296712643 -962.806441869471 -0.002084392694 -962.807040315359 -0.000598445888 -962.807057681923 -0.000017366565 -962.807067453253 -0.000009771329 -962.807085230351 -0.000017777098 -962.807089105012 -0.000003874662 -962.807086567961 0.000002537051 -962.807089468054 -0.000002900093 -962.807089586451 -0.000000118396 -962.807089589211 -0.000000002761 -962.807089589510 -0.000000000298 -962.807089589547 -0.000000000037 -962.807089589607 -0.000000000060 -962.807089590 21 9.592996181841e+02 -5.749156202422e+03 2.073827562094e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 237330 IEndB= 237330 NGot= 402653184 MDV= 402504587 LenX= 402504587 LenY= 402432322 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. 4.46325786e-02 2.24223017e-01 -2.19219996e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.015574040 0.011783984 -0.005483633 0.034258301 -0.031628268 0.045855723 -0.018283271 0.017565095 0.060076614 0.003690813 -0.000811943 -0.005039229 0.003979312 0.002855926 0.006585095 0.001726296 0.000715906 -0.003691441 0.000122308 -0.003104014 -0.005997040 -0.001749013 -0.006362078 -0.002103016 0.001283402 0.000195417 0.003547744 0.007611860 -0.011393847 0.041965129 -0.007891204 -0.000568757 0.004609123 0.002970643 0.000134518 -0.004636695 -0.019874335 0.018537084 -0.012824496 -0.009380129 0.008906454 -0.055980682 0.002726053 -0.002216399 -0.019001317 0.001738219 -0.001221137 0.012464954 -0.001494389 0.001072781 -0.036569230 0.003690991 0.003699964 0.004280979 0.003300474 -0.003106142 -0.014881506 -0.003895457 0.003704607 0.004010824 -0.000918074 0.000649403 -0.010091640 -0.010256615 0.009774710 0.005052179 -0.001322743 0.003504478 0.006056244 -0.007850104 0.004461001 0.001292497 -0.002269390 -0.005963358 -0.008248431 0.000673484 0.003937293 -0.007044273 0.006012718 -0.005622933 -0.000394262 0.001590888 -0.005202789 -0.011298331 -0.000334762 0.001134510 0.006772722 -0.005310839 0.005985371 0.001802370 -0.000830700 -0.003228900 0.007938154 0.006498534 0.001506174 -0.000352302 0.000112340 -0.003720111 -0.007068845 -0.001458977 -0.004746753 0.004604430 0.005509814 -0.005741292 -0.001782336 0.001691864 0.004649751 -0.006720964 -0.006461224 0.004450614 0.001736172 -0.002221675 -0.004670715 0.006040729 0.004581707 0.004527106 0.004899466 0.001405129 0.004380137 -0.005769204 0.005676039 -0.004528769 -0.001425293 0.004541404 -0.004277655 -0.002144701 0.002909437 -0.002720911 0.007112968 0.015880459 -0.013691850 -0.004183893 -0.002273609 0.002092635 -0.005156782 -0.004531940 0.004303703 0.001185425 0.060076614 0.012018773 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -962.826224625023 -962.826243351994 -0.000018726971 -962.826243167034 0.000000184960 -962.826243379565 -0.000000212531 -962.826243417295 -0.000000037730 -962.826243422866 -0.000000005571 -962.826243424106 -0.000000001240 -962.826243424192 -0.000000000086 -962.826243424194 -0.000000000003 -962.826243424189 0.000000000005 -962.826243424 10 9.579056680997e+02 -5.703020968860e+03 2.051600677545e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 237330 IEndB= 237330 NGot= 402653184 MDV= 402504587 LenX= 402504587 LenY= 402432322 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.827994 -18.772778 -18.759286 -10.006373 -10.000783 -9.990918 -9.951131 -9.940227 -9.935653 -9.932447 -9.931924 -9.931740 -9.931521 -9.914529 -9.909549 -9.899948 -9.893116 -9.887595 -9.886401 -9.886293 -9.886025 -9.877889 -1.009258 -0.971317 -0.942521 -0.814922 -0.767724 -0.744552 -0.721366 -0.712409 -0.701910 -0.678263 -0.643314 -0.637212 -0.629213 -0.582953 -0.570633 -0.564264 -0.561001 -0.535377 -0.512937 -0.505933 -0.495912 -0.491221 -0.465586 -0.429859 -0.426980 -0.424430 -0.415055 -0.413270 -0.404364 -0.399173 -0.388841 -0.383273 -0.375170 -0.373121 -0.370315 -0.365479 -0.364970 -0.352758 -0.346231 -0.344351 -0.338414 -0.336311 -0.328704 -0.325294 -0.323732 -0.319168 -0.311924 -0.299340 -0.294122 -0.287543 -0.278194 -0.274199 -0.270491 -0.268057 -0.264328 -0.252275 -0.232774 -0.216461 -0.199800 -0.147017 -0.083074 -0.052057 -0.015513 0.009217 0.033273 0.072385 0.086358 0.088463 0.093506 0.096964 0.102964 0.107249 0.110421 0.113899 0.116126 0.123266 0.125435 0.132225 0.136718 0.140500 0.147377 0.148827 0.155145 0.157266 0.160680 0.165588 0.168157 0.175224 0.179436 0.181386 0.184812 0.188477 0.191445 0.196347 0.200856 0.206324 0.215357 0.224663 0.229011 0.229395 0.233701 0.240582 0.243793 0.245939 0.250415 0.252004 0.261035 0.263325 0.268643 0.279985 0.280693 0.283773 0.293622 0.304935 0.307496 0.310759 0.312273 0.315657 0.319349 0.321051 0.327471 0.334663 0.340473 0.344808 0.346962 0.350627 0.354148 0.359205 0.363459 0.372055 0.380620 0.382345 0.390730 0.397533 0.404719 0.408541 0.409233 0.424381 0.425937 0.432602 0.444321 0.444938 0.459135 0.466938 0.475605 0.485897 0.489379 0.498804 0.501859 0.507208 0.512162 0.516911 0.522308 0.529978 0.545441 0.564621 0.569600 0.583895 0.585286 0.600138 0.609079 0.616202 0.653292 0.669242 0.676945 0.685827 0.699834 0.709006 0.740627 0.745895 0.771022 0.796981 0.822440 0.826345 0.841839 0.857126 0.859634 0.865711 0.880876 0.901401 0.904970 0.918397 0.938605 0.951963 0.973108 0.979083 0.984667 0.991193 0.993193 1.005873 1.016925 1.023406 1.043094 1.047356 1.073377 1.084990 1.085389 1.094718 1.105658 1.113866 1.119827 1.126254 1.141172 1.152131 1.157941 1.165210 1.184463 1.192677 1.199068 1.209979 1.224273 1.233875 1.252138 1.266675 1.308841 1.315991 1.334901 1.407373 1.455666 1.471812 1.507496 1.660532 1.697657 1.772636 22.266054 22.451427 22.488036 22.540235 22.557439 22.565098 22.566923 22.594327 22.624582 22.628624 22.654032 22.659787 22.673609 22.677926 22.684866 22.687012 22.697076 22.746829 22.772874 41.494353 41.535161 41.564035 29.115925 29.116641 29.116766 15.954698 15.953887 15.954101 15.952504 15.951920 15.955574 15.955411 15.952913 15.953944 15.954194 15.956338 15.959244 15.957720 15.957988 15.958169 15.959020 15.956735 15.958076 15.957737 2.575967 2.566102 2.725509 1.553532 1.562322 1.398699 1.379979 1.678577 1.532941 1.432092 1.810859 1.443619 1.409662 1.458887 1.555089 1.664878 1.683372 1.349051 1.231721 1.467179 1.341744 1.335418 1.526334 0.961359 1.452758 1.351920 1.168705 1.096416 1.260661 1.158354 1.244146 1.436248 1.640637 1.748088 1.831748 1.176162 1.197636 1.873723 1.277046 1.248683 1.476817 1.209863 1.159497 1.399661 1.613345 1.614453 1.366405 1.190389 1.238812 1.196166 1.192211 1.136057 1.217958 1.422768 1.421917 1.311619 2.475430 1.637501 2.354634 1.986236 1.544894 1.663738 1.861330 1.629416 1.876957 1.063736 0.964206 1.309042 1.079106 1.890693 1.187689 1.129204 1.064917 1.214617 1.880098 1.126181 1.319713 1.291275 1.017075 1.174162 1.268268 1.308003 1.167616 1.149865 1.419467 1.460401 1.207666 1.502315 1.224655 1.122661 1.500847 1.351396 1.362838 1.200305 1.301690 1.299067 1.394866 1.643968 1.542602 1.332456 1.578206 1.542577 1.493302 1.199852 1.532394 1.713562 1.428654 1.507234 1.403244 1.356670 1.479099 1.443026 1.657566 1.586638 1.859335 1.778046 1.600833 1.579340 1.505144 1.356798 1.697228 1.908051 1.609372 1.853194 1.655141 1.741176 1.402384 1.783135 1.632959 1.840440 1.555902 1.563985 1.881087 1.825301 1.827156 2.025897 1.893040 2.210567 2.207406 2.178939 2.352732 2.285126 1.965119 2.297504 1.970086 2.199535 2.380227 1.952279 2.398211 2.410858 2.656731 1.810750 2.642650 2.137375 2.061162 1.951570 2.218446 1.948858 2.025686 2.623899 2.061987 2.609014 2.485634 1.915726 2.409786 2.529392 2.490335 2.447302 2.445684 2.172561 2.398448 2.113974 2.554282 2.475201 2.689565 2.672770 3.010739 2.524035 2.859325 2.694411 2.633932 3.077797 2.974552 2.868924 3.062522 2.934977 2.949167 3.007578 2.950531 2.703614 2.826839 3.006102 2.700077 2.810374 2.810030 2.622325 2.596714 2.714355 2.730213 2.980235 2.783455 2.712684 2.642225 2.816768 2.759508 2.682566 2.635411 2.841470 2.872117 2.813895 2.805622 2.719327 2.863884 2.841649 2.762415 2.726000 2.795453 2.824087 2.908153 2.917085 2.833460 5.122213 5.115686 5.208923 57.413659 57.410844 57.418466 57.416431 57.403518 57.412581 57.410710 57.410138 57.392764 57.401850 57.400192 57.388604 57.388629 57.382324 57.398030 57.375629 57.383448 57.394200 57.382129 105.845836 105.842922 105.840828 9.579056680997D+02 PT6003S 2017-04-24T21:28:16.000+02:00 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 O O O C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.379511 -0.119577 -0.120888 -0.001917 -0.436424 -0.422127 -0.629354 -0.385043 -0.763571 0.257564 -0.352708 -0.368481 -0.019776 -0.203032 0.356074 0.292546 -0.234559 -0.702258 -0.397736 -0.377022 -0.226815 -0.235615 0.263656 0.228505 0.170871 0.198918 0.206493 0.191061 0.278094 0.199311 0.202203 0.232254 0.209456 0.227156 0.191458 0.191436 0.201876 0.203186 0.218796 0.211423 0.211317 0.284476 0.293334 0.364912 0.243293 0.246741 0.00000 -9.99092 -9.95113 -9.94023 -9.93565 -9.93245 -9.93192 -9.93174 -9.93152 -9.91453 -9.90955 -9.89995 -9.89312 -9.88760 -9.88640 -9.88629 -9.88603 -9.87789 -1.00926 -0.97132 -0.94252 -0.81492 -0.76772 -0.74455 -0.72137 -0.71241 -0.70191 -0.67826 -0.64331 -0.63721 -0.62921 -0.58295 -0.57063 -0.56426 -0.56100 -0.53538 -0.51294 -0.50593 -0.49591 -0.49122 -0.46559 -0.42986 -0.42698 -0.42443 -0.41505 -0.41327 -0.40436 -0.39917 -0.38884 -0.38327 -0.37517 -0.37312 -0.37031 -0.36548 -0.36497 -0.35276 -0.34623 -0.34435 -0.33841 -0.33631 -0.32870 -0.32529 -0.32373 -0.31917 -0.31192 -0.29934 -0.29412 -0.28754 -0.27819 -0.27420 -0.27049 -0.26806 -0.26433 -0.25227 -0.23277 -0.21646 -0.19980 -0.14702 -0.08307 -0.05206 -0.01551 0.00922 0.03327 0.07239 0.08636 0.08846 0.09351 0.09696 0.10296 0.10725 0.11042 0.11390 0.11613 0.12327 0.12544 0.13222 0.13672 0.14050 0.14738 0.14883 0.15514 0.15727 0.16068 0.16559 0.16816 0.17522 0.17944 0.18139 0.18481 0.18848 0.19144 0.19635 0.20086 0.20632 0.21536 0.22466 0.22901 0.22940 0.23370 0.24058 0.24379 0.24594 0.25041 0.25200 0.26103 0.26333 0.26864 0.27999 0.28069 0.28377 0.29362 0.30494 0.30750 0.31076 0.31227 0.31566 0.31935 0.32105 0.32747 0.33466 0.34047 0.34481 0.34696 0.35063 0.35415 0.35921 0.36346 0.37206 0.38062 0.38235 0.39073 0.39753 0.40472 0.40854 0.40923 0.42438 0.42594 0.43260 0.44432 0.44494 0.45913 0.46694 0.47560 0.48590 0.48938 0.49880 0.50186 0.50721 0.51216 0.51691 0.52231 0.52998 0.54544 0.56462 0.56960 0.58390 0.58529 0.60014 0.60908 0.61620 0.65329 0.66924 0.67695 0.68583 0.69983 0.70901 0.74063 0.74590 0.77102 0.79698 0.82244 0.82634 0.84184 0.85713 0.85963 0.86571 0.88088 0.90140 0.90497 0.91840 0.93860 0.95196 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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 O O O C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.395801 -0.156855 -0.136856 -0.004764 -0.428398 -0.405432 -0.609428 -0.373132 -0.746868 0.248455 -0.345416 -0.357695 -0.013730 -0.164979 0.332674 0.298436 -0.213428 -0.695079 -0.379586 -0.375727 -0.222078 -0.233025 0.257987 0.223355 0.163747 0.194357 0.201526 0.188411 0.266006 0.190765 0.202709 0.227979 0.203602 0.226512 0.185950 0.183604 0.196007 0.197120 0.216965 0.208761 0.209210 0.287701 0.291419 0.373473 0.239383 0.242165 0.00000 -1.87704959e-02 2.82709427e-01 -2.35499025e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0477 0.7186 -5.9858 6.0290 -121.0115 -126.0015 -146.5655 -10.3957 7.8230 4.8185 10.1814 5.1913 -15.3727 -10.3957 7.8230 4.8185 -160.2956 -9.0839 -60.1691 -57.2756 42.2107 -11.6965 -18.2817 8.4189 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0.000002811 -0.000009297 0.000001271 276.20149999999984 AuxInfo=1/0/N:18,9,12,11,8,6,21,22,5,19,20,7,4,15,16,10,13,17,14,1,3,2/CRV:7.3,8.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3,21.1,22.1/rA:46OO1O1CCCCCCC3CCC3C3C3C3C3CC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s6;s4;s7;s8;s11;s1s10;s2s10;s13;s15;s3s14s16;s12;s15;s16;s19;s20s21;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s11;s11;s12;s12;s18;s18;s18;s19;s20;s1;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000019123 EM64L-G09RevD.01 24-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C19H24O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 276.20149999999984 0 1 AuxInfo=1/0/N:18,9,12,11,8,6,21,22,5,19,20,7,4,15,16,10,13,17,14,1,3,2/CRV:7.3,8.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3,21.1,22.1/rA:46OO1O1CCCCCCC3CCC3C3C3C3C3CC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s6;s4;s7;s8;s11;s1s10;s2s10;s13;s15;s3s14s16;s12;s15;s16;s19;s20s21;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s11;s11;s12;s12;s18;s18;s18;s19;s20;s1;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19881.inp" -scrdir="/scratch/" chk=000019123-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 000019123 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000332 0.000087 0.065474 0.025314 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.832788e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1730.6884203576 268 624 268 81 81 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 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 0 276.20149999999984 AuxInfo=1/0/N:18,9,12,11,8,6,21,22,5,19,20,7,4,15,16,10,13,17,14,1,3,2/CRV:7.3,8.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3,21.1,22.1/rA:46OO1O1CCCCCCC3CCC3C3C3C3C3CC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s6;s4;s7;s8;s11;s1s10;s2s10;s13;s15;s3s14s16;s12;s15;s16;s19;s20s21;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s11;s11;s12;s12;s18;s18;s18;s19;s20;s1;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.831615 0.000000 5.552250 2.805325 0.000000 3.778475 3.435258 5.691734 0.000000 3.377241 4.565208 6.317711 1.552352 0.000000 4.788909 5.607979 7.328878 2.627606 1.549695 0.000000 2.978412 2.845826 4.989820 1.562951 2.572738 3.992284 0.000000 5.663266 5.412545 6.958225 3.191285 2.599351 1.546379 4.602436 0.000000 4.957445 4.402685 6.961309 1.545903 2.570852 3.145700 2.534468 3.818263 0.000000 2.437728 2.398880 3.747598 2.596059 3.154552 4.574892 1.517414 4.952215 3.916071 0.000000 7.042678 6.861271 8.295550 4.657850 3.970178 2.575377 6.118495 1.545595 5.026551 6.489711 0.000000 8.098559 7.192137 8.393163 5.628636 5.180077 3.961635 7.031072 2.582781 6.049061 7.247927 1.545748 0.000000 1.392910 3.633493 4.164455 3.521230 3.511000 4.935389 2.561909 5.467417 4.882616 1.387925 6.935718 7.778315 0.000000 3.767027 1.270877 2.443143 3.380259 4.173576 5.380335 2.547992 5.357565 4.634148 1.470248 6.856586 7.321785 2.466841 0.000000 2.392024 4.212049 3.690757 4.840044 4.738686 6.019597 3.939067 6.347759 6.272074 2.531810 7.742236 8.421902 1.473505 2.941439 0.000000 3.710812 3.761280 2.415478 5.342890 5.491299 6.675912 4.476160 6.702638 6.788840 2.959249 8.083673 8.523656 2.503659 2.609460 1.426963 0.000000 4.290564 2.442765 1.261762 4.784339 5.298189 6.433285 3.979385 6.276273 6.134796 2.605104 7.692383 8.005285 2.903226 1.555805 2.532842 1.492244 0.000000 9.469277 8.727580 9.874692 7.057569 6.513959 5.151295 8.502778 3.961061 7.341547 8.759722 2.575972 1.544091 9.235603 8.863179 9.856941 9.984180 9.513439 0.000000 2.753759 5.627800 4.869237 5.922888 5.543083 6.749411 5.077301 7.196786 7.328067 3.807857 8.488467 9.233715 2.517253 4.357025 1.416152 2.455840 3.825729 10.586652 0.000000 4.851638 4.950220 2.873643 6.722345 6.779653 7.876920 5.890750 7.806825 8.186644 4.373811 9.096064 9.415415 3.801811 3.912025 2.460157 1.414835 2.514316 10.819103 2.829892 0.000000 4.166255 6.474553 5.102404 7.187881 6.820021 7.938161 6.354832 8.232604 8.634892 4.981979 9.455965 10.060137 3.807947 5.234271 2.450991 2.827118 4.319330 11.375493 1.412530 2.443950 0.000000 5.037966 6.196445 4.283466 7.535955 7.361836 8.445680 6.701469 8.510047 9.016857 5.214308 9.738048 10.147522 4.313242 5.060623 2.839878 2.451521 3.813168 11.487588 2.454594 1.410807 1.415661 0.000000 4.403553 2.882073 5.134419 1.107546 2.179668 2.874885 2.158302 2.855065 2.167586 2.761969 4.332839 5.036989 3.837833 3.058415 4.954549 5.177644 4.404627 6.529343 6.150128 6.500926 7.294029 7.449256 0.000000 2.827013 4.374221 5.662349 2.182619 1.109263 2.166556 2.764700 2.842381 3.519372 2.763660 4.228415 5.294156 2.831294 3.739490 3.860671 4.621511 4.607844 6.664754 4.612918 5.836112 5.828141 6.357229 2.516836 0.000000 3.109009 5.268830 7.018985 2.177831 1.115276 2.173346 2.804113 3.536393 2.812453 3.530659 4.742913 6.081905 3.655265 4.783408 4.963883 5.931549 5.906869 7.317704 5.590154 7.219928 6.941784 7.661117 3.090880 1.790480 0.000000 4.897263 6.457687 7.915171 3.553788 2.170794 1.109695 4.743345 2.172489 4.126100 5.165223 2.751358 4.211893 5.247330 6.067424 6.215848 6.994590 6.967532 5.212611 6.730658 8.104417 7.878303 8.504276 3.872071 2.471590 2.457767 0.000000 5.472802 6.138609 8.133343 2.914288 2.192893 1.108446 4.353961 2.181096 2.845006 5.225907 2.839646 4.267901 5.703342 6.059020 6.904231 7.582537 7.251960 5.302989 7.659218 8.837722 8.902223 9.436531 3.281258 3.090194 2.501679 1.770826 0.000000 2.674740 3.868890 5.846445 2.193731 2.817900 4.287134 1.113776 5.201125 2.786100 2.191730 6.658251 7.730236 2.756170 3.452073 4.205968 5.003002 4.754637 9.144521 5.128877 6.389024 6.484721 7.026675 3.081068 3.113392 2.588541 4.896305 4.531227 0.000000 3.926270 2.487188 4.961816 2.168938 3.506966 4.786162 1.105821 5.239521 2.667264 2.123097 6.730978 7.523004 3.352973 2.619961 4.596186 4.895335 4.134103 9.004087 5.824343 6.284995 7.026667 7.227205 2.488503 3.785789 3.775889 5.648457 5.012874 1.774835 0.000000 5.317743 5.084978 6.225131 3.432285 2.785947 2.181882 4.601576 1.110401 4.419040 4.598969 2.181063 2.819773 4.982769 4.881326 5.653147 5.914547 5.573378 4.255114 6.471815 6.918209 7.397964 7.601254 2.968656 2.579145 3.794984 2.562259 3.095451 5.284519 5.299553 0.000000 5.968037 4.845172 6.656731 2.905223 2.893622 2.189800 4.348164 1.108805 3.351865 4.824276 2.175060 2.796962 5.599843 5.039372 6.538349 6.744931 6.083778 4.239622 7.552694 7.902013 8.597947 8.757718 2.318101 3.277540 3.892772 3.094180 2.515954 5.077628 4.770739 1.774898 0.000000 5.753360 5.087135 7.601857 2.206705 2.848742 2.833199 3.513156 3.346535 1.104124 4.770040 4.312550 5.326801 5.699610 5.390968 7.038325 7.519673 6.841303 6.511656 8.070313 8.885860 9.352529 9.719591 2.525299 3.862900 3.207527 3.843056 2.267756 3.818355 3.683564 4.164510 2.832857 0.000000 4.844564 5.164070 7.650505 2.200798 2.832476 3.497134 2.821509 4.505726 1.108021 4.281929 5.642017 6.821858 5.051259 5.238401 6.508077 7.209504 6.719753 8.041553 7.430330 8.615438 8.797885 9.327055 3.099042 3.830607 2.618675 4.291470 3.068437 2.614969 3.052404 5.126800 4.233629 1.786223 0.000000 5.534010 4.119048 6.854569 2.196924 3.532231 4.160145 2.746595 4.605857 1.105329 4.131146 5.808093 6.654059 5.279064 4.603671 6.628174 6.986499 6.152516 7.964513 7.788833 8.382484 9.056669 9.322499 2.515722 4.358779 3.816300 5.182867 3.870159 3.104790 2.409721 5.150449 3.935355 1.782327 1.790251 0.000000 7.543414 7.361762 9.064362 4.868305 4.279663 2.797166 6.406205 2.181453 4.891482 7.006107 1.110563 2.180049 7.531484 7.451863 8.475354 8.881783 8.434723 2.803845 9.245195 9.970941 10.294241 10.631305 4.663163 4.781195 4.911751 3.041735 2.607941 6.857224 6.949776 3.097247 2.539032 4.008778 5.424734 5.662201 0.000000 7.053253 7.517004 8.743099 5.208124 4.221621 2.808041 6.588907 2.180887 5.687060 6.857238 1.110514 2.180177 7.091648 7.343707 7.816317 8.266808 8.069230 2.801071 8.391350 9.206697 9.318449 9.699221 5.019391 4.342749 4.854483 2.523691 3.190819 7.024657 7.328653 2.530458 3.092005 5.049031 6.163243 6.572585 1.776061 0.000000 7.863997 6.939316 7.788003 5.764709 5.276945 4.251802 7.027075 2.807184 6.440431 7.008242 2.178295 1.109162 7.445861 6.974367 7.912094 7.916658 7.461113 2.182069 8.683868 8.691035 9.392661 9.399352 5.094810 5.159286 6.238848 4.431700 4.800861 7.785377 7.559211 2.588008 3.111205 5.869923 7.244879 7.034948 3.093836 2.535372 0.000000 8.309565 6.776920 8.152429 5.464166 5.326563 4.246635 6.860751 2.810659 5.754390 7.158654 2.178437 1.109099 7.869801 7.093568 8.567506 8.561123 7.860047 2.181924 9.514530 9.500884 10.364402 10.361837 4.749646 5.536406 6.285990 4.746486 4.436640 7.638772 7.197750 3.147558 2.567696 5.007365 6.631633 6.197911 2.532837 3.093986 1.773934 0.000000 10.247072 9.126818 10.119786 7.804863 7.373923 6.092603 9.206926 4.780747 8.123084 9.382742 3.539332 2.204263 9.900680 9.331855 10.432716 10.425532 9.888934 1.105536 11.196274 11.181640 11.901009 11.897259 7.162927 7.462096 8.242993 6.211753 6.285577 9.927100 9.643467 4.946294 4.924997 7.309747 8.898276 8.655403 3.819552 3.818278 2.530389 2.529168 0.000000 9.510543 9.272557 10.267258 7.465464 6.707165 5.311384 8.879188 4.283326 7.843568 9.063642 2.843722 2.198430 9.382484 9.267738 9.940382 10.153155 9.839083 1.106595 10.534677 10.928821 11.283355 11.472309 7.032499 6.771895 7.430164 5.138338 5.540733 9.449562 9.489134 4.472731 4.804273 7.056323 8.453333 8.570009 3.168240 2.615583 2.548046 3.108450 1.787229 0.000000 9.883443 9.150746 10.548457 7.233315 6.745183 5.305617 8.746340 4.284549 7.285699 9.180539 2.842389 2.198312 9.723771 9.358103 10.472450 10.666396 10.146901 1.106553 11.233052 11.587444 12.109044 12.278263 6.784258 7.064213 7.468448 5.412142 5.224279 9.327158 9.201077 4.819714 4.468487 6.350567 7.928957 7.891696 2.617077 3.161669 3.108509 2.548878 1.787219 1.785854 0.000000 2.379392 6.215146 5.823372 5.944904 5.386914 6.583695 5.149735 7.239514 7.259111 4.113828 8.489035 9.385123 2.727385 4.961337 2.169072 3.442266 4.699286 10.689604 1.092793 3.922650 2.184061 3.448752 6.345949 4.532162 5.231630 6.449926 7.436105 4.989143 5.995370 6.614122 7.687463 7.994492 7.211653 7.815913 9.176317 8.307959 8.916722 9.733512 11.383735 10.575306 11.276126 0.000000 5.818220 5.070312 2.532239 7.281209 7.471581 8.505802 6.489915 8.270272 8.717686 4.997347 9.526191 9.686238 4.661129 4.234175 3.440047 2.158692 2.690596 11.081837 3.924510 1.094965 3.447698 2.192153 6.920019 6.560212 8.011164 8.805126 9.459708 7.099999 6.751598 7.358435 8.270060 9.385708 9.241768 8.818677 10.422545 9.707609 8.916637 9.694414 11.345563 11.251130 11.881246 5.017170 0.000000 0.992224 4.839235 6.035626 3.162013 2.775256 4.224563 2.488698 5.268461 4.160636 2.501116 6.641907 7.799276 1.974667 3.959453 3.254972 4.463231 4.791764 9.151065 3.742711 5.699545 5.154906 5.988719 3.972413 2.541479 2.310266 4.406786 4.762396 1.964743 3.482968 5.114516 5.533775 4.964109 3.930180 4.796043 7.016057 6.705969 7.699063 7.973697 9.981116 9.233462 9.463891 3.330841 6.611789 0.000000 4.799531 7.547957 6.177221 8.056605 7.558872 8.628267 7.249411 8.995392 9.480295 5.944163 10.150305 10.796275 4.688283 6.298120 3.440771 3.922333 5.414544 12.050142 2.173686 3.436527 1.095216 2.179604 8.229041 6.568143 7.583615 8.452547 9.589665 7.275376 7.969009 8.165254 9.446053 10.184979 9.567385 9.958615 10.988678 9.913960 10.119942 11.177372 12.597186 11.873970 12.792460 2.513731 4.357365 5.782435 0.000000 6.104022 7.119903 4.950247 8.600769 8.411056 9.443190 7.781915 9.440935 10.089761 6.286210 10.611597 10.939027 5.408093 6.039354 3.934726 3.443678 4.690329 12.236061 3.445812 2.177449 2.181672 1.094853 8.470426 7.386485 8.724994 9.466681 10.455430 8.117781 8.279329 8.488719 9.701356 10.775756 10.417163 10.382868 11.542614 10.540860 10.129677 11.171612 12.589599 12.189843 13.074126 4.354020 2.533751 7.064440 2.511961 0.000000 C19H24O3 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 0 276.20149999999984 AuxInfo=1/0/N:18,9,12,11,8,6,21,22,5,19,20,7,4,15,16,10,13,17,14,1,3,2/CRV:7.3,8.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3,21.1,22.1/rA:46OO1O1CCCCCCC3CCC3C3C3C3C3CC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s6;s4;s7;s8;s11;s1s10;s2s10;s13;s15;s3s14s16;s12;s15;s16;s19;s20s21;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s11;s11;s12;s12;s18;s18;s18;s19;s20;s1;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3635877 0.1285662 0.1222767 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= 16290 NPrTT= 82344 LenC2= 13711 LenP2D= 42333. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 1.53D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 256 256 256 256 256 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -962.314317942701 -962.396137570926 -0.081819628225 -962.104168888372 0.291968682554 -962.245545121933 -0.141376233561 -962.784836793027 -0.539291671094 -962.778994465029 0.005842327998 -962.726150059687 0.052844405342 -962.822674742806 -0.096524683118 -962.826059908199 -0.003385165393 -962.826168222121 -0.000108313922 -962.826178838973 -0.000010616851 -962.826183269760 -0.000004430787 -962.826233209780 -0.000049940020 -962.826237120065 -0.000003910285 -962.826234193247 0.000002926819 -962.826237291890 -0.000003098643 -962.826237420111 -0.000000128221 -962.826237422722 -0.000000002611 -962.826237423172 -0.000000000450 -962.826237423262 -0.000000000090 -962.826237423266 -0.000000000005 -962.826237423 21 9.579056681586e+02 -5.703021149669e+03 2.051600823729e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 237778 IEndB= 237778 NGot= 402653184 MDV= 402504139 LenX= 402504139 LenY= 402431874 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= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 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= 402652452 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= 720000000 NMat= 141 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= 141 NMatS0= 141 NMatT0= 0 NMatD0= 141 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 1.51D-14 1.00D-09 XBig12= 6.41D+02 1.05D+01. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 1.51D-14 1.00D-09 XBig12= 1.25D+02 1.72D+00. 138 vectors produced by pass 2 Test12= 1.51D-14 1.00D-09 XBig12= 3.07D-01 4.82D-02. 138 vectors produced by pass 3 Test12= 1.51D-14 1.00D-09 XBig12= 1.46D-04 8.32D-04. 76 vectors produced by pass 4 Test12= 1.51D-14 1.00D-09 XBig12= 3.22D-08 2.00D-05. 6 vectors produced by pass 5 Test12= 1.51D-14 1.00D-09 XBig12= 6.29D-12 1.68D-07. 3 vectors produced by pass 6 Test12= 1.51D-14 1.00D-09 XBig12= 3.20D-15 6.76D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 637 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 221.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 241.565 -53.189 197.038 -27.269 3.641 226.194 380.779 -132.697 343.401 -109.847 18.447 591.116 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6375.300S 2017-04-24T21:54:59.000+02:00 -18.82799 -18.77277 -18.75928 -10.00637 -10.00078 -9.99092 -9.95112 -9.94022 -9.93565 -9.93244 -9.93192 -9.93174 -9.93152 -9.91453 -9.90956 -9.89994 -9.89311 -9.88760 -9.88640 -9.88629 -9.88603 -9.87789 -1.00926 -0.97131 -0.94252 -0.81492 -0.76772 -0.74455 -0.72137 -0.71241 -0.70191 -0.67827 -0.64331 -0.63721 -0.62922 -0.58295 -0.57063 -0.56426 -0.56100 -0.53538 -0.51294 -0.50593 -0.49591 -0.49122 -0.46558 -0.42985 -0.42698 -0.42443 -0.41506 -0.41327 -0.40436 -0.39917 -0.38885 -0.38328 -0.37517 -0.37312 -0.37032 -0.36548 -0.36497 -0.35276 -0.34623 -0.34435 -0.33842 -0.33631 -0.32871 -0.32529 -0.32373 -0.31917 -0.31192 -0.29934 -0.29412 -0.28754 -0.27819 -0.27420 -0.27049 -0.26805 -0.26432 -0.25228 -0.23277 -0.21645 -0.19980 -0.14702 -0.08307 -0.05206 -0.01551 0.00922 0.03327 0.07238 0.08636 0.08846 0.09351 0.09695 0.10296 0.10725 0.11042 0.11389 0.11612 0.12326 0.12544 0.13222 0.13674 0.14050 0.14738 0.14883 0.15514 0.15725 0.16068 0.16558 0.16816 0.17522 0.17944 0.18139 0.18481 0.18848 0.19144 0.19635 0.20086 0.20633 0.21535 0.22466 0.22901 0.22940 0.23369 0.24058 0.24380 0.24592 0.25042 0.25198 0.26104 0.26332 0.26864 0.27999 0.28070 0.28374 0.29361 0.30494 0.30748 0.31075 0.31228 0.31565 0.31934 0.32105 0.32744 0.33465 0.34046 0.34480 0.34693 0.35061 0.35415 0.35921 0.36345 0.37205 0.38063 0.38236 0.39071 0.39753 0.40474 0.40855 0.40924 0.42438 0.42593 0.43261 0.44431 0.44493 0.45915 0.46693 0.47562 0.48589 0.48937 0.49879 0.50186 0.50722 0.51217 0.51692 0.52231 0.52998 0.54544 0.56465 0.56961 0.58390 0.58532 0.60015 0.60911 0.61621 0.65334 0.66925 0.67694 0.68583 0.69984 0.70904 0.74062 0.74592 0.77105 0.79699 0.82245 0.82634 0.84188 0.85714 0.85963 0.86572 0.88087 0.90143 0.90498 0.91840 0.93860 0.95198 0.97311 0.97909 0.98470 0.99118 0.99319 1.00587 1.01692 1.02342 1.04309 1.04735 1.07339 1.08499 1.08539 1.09475 1.10564 1.11385 1.11985 1.12626 1.14117 1.15218 1.15796 1.16520 1.18446 1.19269 1.19907 1.20998 1.22428 1.23387 1.25215 1.26667 1.30887 1.31598 1.33490 1.40739 1.45565 1.47182 1.50749 1.66055 1.69767 1.77261 22.26606 22.45143 22.48804 22.54023 22.55744 22.56510 22.56692 22.59433 22.62458 22.62863 22.65403 22.65979 22.67361 22.67793 22.68487 22.68701 22.69708 22.74683 22.77287 41.49435 41.53516 41.56404 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 O O O C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.395772 -0.156850 -0.136886 -0.005179 -0.427808 -0.405603 -0.609557 -0.373165 -0.746787 0.248706 -0.345437 -0.357708 -0.014117 -0.164829 0.332780 0.298242 -0.213228 -0.695087 -0.379764 -0.375683 -0.222123 -0.232951 0.258095 0.223252 0.163605 0.194370 0.201548 0.188448 0.266062 0.190805 0.202706 0.227960 0.203594 0.226521 0.185957 0.183603 0.196017 0.197131 0.216971 0.208756 0.209214 0.287749 0.291419 0.373471 0.239403 0.242150 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O O O C C C C C C C C C C C C C C C C C C C -0.022302 -0.156850 -0.136886 0.252916 -0.040952 -0.009685 -0.155047 0.020346 -0.088712 0.248706 0.024124 0.035440 -0.014117 -0.164829 0.332780 0.298242 -0.213228 -0.060147 -0.092014 -0.084264 0.017280 0.009198 0.00000 2.85222901e-02 1.41812581e-01 -2.36754646e+00 2.41565219e+02 -5.31894680e+01 1.97038414e+02 -2.72685324e+01 3.64052624e+00 2.26193847e+02 -9.1608 -6.3890 -0.0003 0.0004 0.0005 7.3905 12.6536 19.7362 31.7105 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.6590 18.1020 31.4621 45.3881 55.8388 65.7375 69.5616 91.2893 110.1955 123.9665 129.6471 162.7465 183.1022 196.8052 230.9152 233.7713 255.7168 261.9330 278.9004 324.7020 330.7507 355.1059 357.7613 360.9397 402.4185 407.9268 411.3272 419.8208 431.3369 464.0007 483.1291 504.4383 530.6084 573.7267 626.6959 651.4697 675.7135 684.8174 720.7805 730.3915 737.2627 775.0738 789.5732 798.3996 839.0593 858.9292 868.4965 887.5609 897.7722 920.6100 929.2063 933.7010 959.7887 966.9389 990.3898 999.5748 1010.1132 1024.6946 1037.3766 1039.8012 1069.1053 1076.0578 1083.0131 1084.5498 1112.1536 1132.9307 1141.6405 1156.5897 1174.0296 1184.7297 1192.5828 1201.6283 1223.3073 1239.4006 1255.5403 1270.2820 1279.4627 1286.0306 1286.3715 1289.3527 1303.6947 1309.3956 1313.7576 1344.0628 1348.0609 1352.8734 1358.6532 1383.5639 1388.6096 1389.4460 1394.9561 1438.5749 1459.2958 1462.5564 1465.2798 1467.8615 1471.3929 1476.6541 1477.7243 1478.9180 1484.9678 1486.1252 1491.2996 1534.2250 1572.1845 1581.7731 1609.2010 1616.2974 2911.4412 2926.7960 2949.9114 2957.8976 2967.3552 2969.7406 2971.1730 2972.3088 2987.7642 2992.2158 3002.2766 3012.4122 3023.4240 3035.0860 3039.9384 3063.9133 3067.4696 3071.0900 3079.8009 3138.6489 3152.4074 3166.7275 3182.0860 3536.5018 3.5355 6.1695 1.7881 4.2202 9.4411 4.5596 2.8662 3.0415 3.4533 1.9243 4.4162 3.0595 4.1654 1.2949 4.1407 1.1142 2.8340 3.7471 2.4748 3.2045 2.8167 5.5641 3.5020 9.5391 6.8728 3.3117 2.0221 2.4218 2.9221 5.8885 1.8540 4.0892 3.1917 4.0341 6.2463 5.5516 4.5653 5.0682 1.1489 2.2505 1.6531 1.7689 1.4646 1.9799 1.9587 1.6286 2.4185 1.8439 2.1662 1.9328 1.9784 2.9753 1.4212 1.7969 1.4007 3.8385 1.3663 3.1059 2.1820 1.6230 2.2506 2.8161 2.3480 2.1114 1.8866 2.3107 2.1938 2.1030 1.0874 1.5479 1.5219 1.5317 2.5123 1.4431 1.2729 1.3144 1.5629 1.0927 1.4614 1.1558 1.7811 1.6334 1.3342 1.4367 1.4768 1.5576 1.5731 2.5536 1.2175 1.2156 9.9055 2.4220 1.0742 1.0723 1.1213 1.1093 1.0745 1.0772 1.0444 1.0710 2.4739 1.1121 1.0789 9.3770 8.9079 7.3837 8.0740 7.9960 1.0651 1.0678 1.0588 1.0599 1.0571 1.0449 1.0383 1.0537 1.0965 1.0884 1.0951 1.0933 1.1022 1.0914 1.1037 1.0975 1.1008 1.0993 1.0988 1.0864 1.0912 1.0973 1.0967 1.0648 0.0003 0.0012 0.0010 0.0051 0.0173 0.0116 0.0082 0.0149 0.0247 0.0174 0.0437 0.0477 0.0823 0.0296 0.1301 0.0359 0.1092 0.1515 0.1134 0.1991 0.1815 0.4134 0.2641 0.7322 0.6558 0.3247 0.2016 0.2515 0.3203 0.7470 0.2550 0.6131 0.5294 0.7824 1.4454 1.3882 1.2281 1.4004 0.3517 0.7073 0.5294 0.6261 0.5380 0.7436 0.8125 0.7079 1.0748 0.8558 1.0287 0.9652 1.0065 1.5283 0.7714 0.9899 0.8095 2.2597 0.8214 1.9214 1.3835 1.0339 1.5156 1.9212 1.6226 1.4632 1.3749 1.7474 1.6846 1.6575 0.8831 1.2801 1.2753 1.3031 2.2151 1.3061 1.1822 1.2496 1.5074 1.0648 1.4248 1.1321 1.7835 1.6500 1.3568 1.5291 1.5812 1.6797 1.7109 2.8800 1.3832 1.3827 11.3566 2.9532 1.3478 1.3514 1.4184 1.4083 1.3706 1.3838 1.3437 1.3802 3.2142 1.4471 1.4137 13.0045 12.9728 10.8846 12.3185 12.3074 5.3195 5.3892 5.4284 5.4634 5.4839 5.4297 5.4007 5.4846 5.7670 5.7415 5.8160 5.8452 5.9361 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