Gaussian 09 GINC-KIMIK2065 CBGUSER 000186117 EM64L-G09RevD.01 10-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 228.1586999999999 0 1 AuxInfo=1/0/N:11,12,10,18,6,7,4,16,8,5,17,14,9,15,13,2,3,1/E:(1,2)/CRV:8.3,11.3,12.3,13.3,14.3,15.3,16.1,17.1/rA:40OO1O1CCCCCC3CCCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s7;s5;s5;s8;s8;s1s9;s2s9;s3s13;s14;s15s16;s17;s4;s4;s5;s6;s6;s7;s7;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;s16;s18;s18;s18;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4055.inp" -scrdir="/scratch/" chk=000186117.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 000186117 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 14 15 16 16 17 18 18 18 13 40 14 15 5 6 19 20 9 10 21 7 22 23 8 24 25 11 12 26 13 14 27 28 29 30 31 32 33 34 35 15 16 17 17 36 18 37 38 39 1.363 1.0113 1.2117 1.2121 1.5434 1.5334 1.1068 1.1089 1.513 1.5337 1.1247 1.5339 1.1072 1.1079 1.5439 1.1071 1.106 1.5344 1.5355 1.1188 1.3499 1.4922 1.0949 1.0986 1.0951 1.0948 1.095 1.0952 1.0951 1.0948 1.0951 1.5135 1.4989 1.5006 1.3388 1.0945 1.485 1.0985 1.1032 1.1032 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 5 5 5 6 6 19 4 4 4 9 9 10 4 4 4 7 7 22 6 6 6 8 8 24 7 7 7 11 11 12 5 5 13 5 5 5 27 27 28 8 8 8 30 30 31 8 8 8 33 33 34 1 1 9 2 2 9 3 3 13 14 14 17 15 15 16 17 17 17 37 37 38 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 10 10 10 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 40 6 19 20 19 20 20 9 10 21 10 21 21 7 22 23 22 23 23 8 24 25 24 25 25 11 12 26 12 26 26 13 14 14 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 9 15 15 9 16 16 13 17 17 17 36 36 16 18 18 37 38 39 38 39 39 110.5211 112.0185 109.156 109.6187 109.842 110.3425 105.6595 110.7773 110.8366 108.5079 110.0266 108.3099 108.2985 111.3615 109.9037 109.9184 109.8967 109.9603 105.6437 112.3055 109.4858 110.031 109.3742 109.8307 105.5909 111.4214 110.0472 108.4988 110.2833 108.3158 108.1825 124.1719 116.7006 119.1273 111.2578 111.3 111.3307 107.6602 107.5088 107.5896 111.27 111.6203 111.2735 107.4573 107.5372 107.4704 111.2104 111.485 111.6618 107.3925 107.311 107.5537 121.1324 115.0866 123.781 122.8091 119.9508 117.24 118.7519 124.9589 116.2892 123.9303 113.747 122.3227 119.6319 115.7298 124.6384 113.0996 111.2439 111.2359 107.4526 107.445 106.0059 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 40 40 6 6 6 19 19 19 20 20 20 5 5 5 19 19 19 20 20 20 4 4 10 10 21 21 4 4 4 9 9 9 21 21 21 4 4 4 22 22 22 23 23 23 6 6 6 24 24 24 25 25 25 7 7 7 12 12 12 26 26 26 7 7 7 11 11 11 26 26 26 5 5 14 14 5 5 13 13 1 1 9 9 2 2 9 9 3 3 13 13 14 14 36 36 15 15 15 16 16 16 1 1 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 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 13 13 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 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 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 18 18 9 15 9 10 21 9 10 21 9 10 21 7 22 23 7 22 23 7 22 23 13 14 13 14 13 14 27 28 29 27 28 29 27 28 29 8 24 25 8 24 25 8 24 25 11 12 26 11 12 26 11 12 26 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 1 15 1 15 2 16 2 16 3 17 3 17 17 36 17 36 16 18 16 18 15 18 15 18 37 38 39 37 38 39 179.6507 -0.3509 -67.9808 169.5864 50.7923 170.1439 47.7111 -71.0831 54.8555 -67.5773 173.6286 -179.2136 58.7636 -57.1001 -57.7319 -179.7547 64.3817 58.3612 -63.6617 -179.5253 -62.367 117.4762 60.5364 -119.6204 178.7402 -1.4166 -59.5326 60.538 -179.4318 177.5989 -62.3306 57.6997 59.388 179.4585 -60.5113 178.6742 56.9715 -58.652 -59.2989 178.9984 63.3749 56.585 -65.1178 179.2587 70.9943 -166.3515 -48.1642 -167.2393 -44.5851 73.6021 -51.7925 70.8617 -170.951 -178.6391 61.3229 -58.7342 58.8424 -61.1956 178.7473 -59.3716 -179.4096 60.5333 179.9637 60.14 -60.1969 -56.7143 -176.538 63.1251 61.5815 -58.2422 -178.579 -0.2094 179.7923 179.9509 -0.0473 0.3079 -179.684 -179.8406 0.1675 -0.0388 179.9225 179.9596 -0.0791 179.8349 -0.1136 -0.1729 179.8786 -179.9625 0.0426 0.0789 -179.916 0.0466 -179.959 179.9908 -0.0148 179.9536 58.913 -59.0214 -0.0409 -121.0816 120.984 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 224 240 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 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= 11628 NPrTT= 58414 LenC2= 10403 LenP2D= 33169. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 2.60D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 224 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00175 0.00236 0.00284 0.00300 0.00313 0.00320 0.00350 0.00615 0.00806 0.00962 0.01149 0.01360 0.01451 0.01901 0.01938 0.02124 0.02275 0.03328 0.03340 0.03510 0.03516 0.03975 0.04080 0.04182 0.04715 0.04727 0.04769 0.04786 0.04816 0.04893 0.05388 0.05403 0.05458 0.05507 0.05543 0.05646 0.05823 0.07255 0.07468 0.08293 0.08480 0.08666 0.12170 0.12353 0.12438 0.14464 0.15655 0.15986 0.16000 0.16000 0.16000 0.16000 0.16000 0.16005 0.16015 0.16029 0.16036 0.16083 0.16343 0.16766 0.16912 0.17220 0.18361 0.20302 0.22011 0.22165 0.22564 0.23511 0.24760 0.25000 0.25037 0.25082 0.25604 0.27435 0.28170 0.28500 0.28634 0.28994 0.29075 0.29118 0.29495 0.30690 0.31110 0.31592 0.31692 0.31738 0.32409 0.32731 0.32836 0.32893 0.32913 0.32939 0.33073 0.33311 0.33328 0.33653 0.33751 0.33876 0.34179 0.34219 0.34229 0.34243 0.34249 0.34256 0.34269 0.34296 0.34870 0.36116 0.45129 0.51170 0.53457 0.56122 0.72184 0.99138 RFO step: Lambda=-6.91451185D-08. 1 2 0.00078697 0.00000035 0.00000022 0.00000004 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 2.61696 1.90097 2.41486 2.41874 2.94727 2.91928 2.09657 2.09176 2.87414 2.93568 2.09170 2.92118 2.09390 2.09777 2.93383 2.09903 2.10004 2.92575 2.92415 2.10051 2.60622 2.81175 2.08923 2.08545 2.08828 2.09039 2.09357 2.08807 2.09028 2.09066 2.09314 2.83147 2.82819 2.81004 2.58727 2.07122 2.84809 2.08225 2.08890 2.08892 1.86477 1.98793 1.87380 1.90954 1.90441 1.92031 1.86323 1.95851 1.93972 1.88069 1.94066 1.85082 1.88891 1.96287 1.90699 1.90916 1.91530 1.90990 1.85658 2.00551 1.89558 1.90868 1.89477 1.89953 1.85379 1.95743 1.92685 1.87880 1.92737 1.88440 1.88647 2.17300 2.07775 2.03243 1.91461 1.93957 1.94057 1.89048 1.88387 1.89316 1.93572 1.92837 1.95402 1.88062 1.87858 1.88385 1.94287 1.94260 1.93055 1.88443 1.87990 1.88095 2.14717 1.98173 2.15429 2.12082 2.06548 2.09689 2.05269 2.14303 2.08747 2.14969 2.00789 2.12560 2.04559 2.05744 2.18015 1.94278 1.93264 1.93266 1.90132 1.90142 1.85036 -3.13870 0.00209 -1.07145 3.02646 0.95967 3.10133 0.91605 -1.15074 1.08560 -1.09967 3.11673 -3.09438 1.05749 -0.96840 -1.00114 -3.13246 1.12483 1.03760 -1.09372 -3.11961 -1.10176 2.04534 1.08300 -2.05309 3.13241 -0.00368 -1.01103 1.07901 -3.09348 3.07691 -1.11623 0.99447 1.05079 3.14084 -1.03165 3.06428 0.93878 -1.07717 -1.09231 3.06539 1.04943 0.93873 -1.18677 3.08047 1.10562 -3.02020 -0.96474 -3.05164 -0.89426 1.16119 -1.04103 1.11634 -3.11139 3.10897 1.02475 -1.07555 0.95189 -1.13234 3.05055 -1.10716 3.09180 0.99150 3.10225 0.99901 -1.09154 -1.00626 -3.10950 1.08314 1.05152 -1.05173 3.14091 0.00838 -3.13233 -3.13859 0.00389 -0.00780 3.13429 3.13886 -0.00224 -0.00138 3.13848 3.13941 -0.00392 -3.14051 0.00007 0.00060 3.14118 -3.14143 0.00069 0.00198 -3.13908 -0.00050 3.14052 -3.14101 0.00001 3.13805 1.02022 -1.02716 -0.00296 -2.12079 2.11501 0.00010 0.00004 0.00007 0.00007 -0.00001 -0.00002 0.00001 -0.00001 -0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00003 0.00000 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 -0.00006 -0.00004 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00004 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00003 0.00002 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00004 -0.00003 0.00002 0.00000 0.00002 0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00000 -0.00008 0.00007 -0.00010 0.00004 0.00006 -0.00004 0.00005 -0.00001 -0.00005 0.00007 -0.00003 -0.00006 -0.00008 -0.00008 0.00010 0.00008 0.00006 0.00009 0.00003 0.00061 0.00066 0.00054 0.00056 0.00062 0.00049 0.00052 0.00057 0.00045 -0.00005 -0.00008 -0.00011 -0.00001 -0.00004 -0.00008 0.00004 0.00001 -0.00002 0.00000 -0.00008 -0.00008 -0.00016 0.00002 -0.00006 -0.00024 -0.00022 -0.00021 -0.00013 -0.00010 -0.00009 -0.00015 -0.00013 -0.00011 -0.00014 0.00000 0.00006 -0.00014 0.00000 0.00006 -0.00007 0.00007 0.00013 0.00097 0.00090 0.00084 0.00078 0.00072 0.00065 0.00076 0.00069 0.00063 -0.00013 -0.00008 -0.00013 -0.00008 -0.00003 -0.00008 0.00000 0.00006 0.00001 0.00023 0.00021 0.00021 0.00027 0.00025 0.00026 0.00023 0.00021 0.00022 -0.00011 -0.00003 -0.00003 0.00005 0.00013 -0.00006 0.00005 -0.00013 0.00002 0.00015 -0.00005 0.00009 -0.00009 -0.00008 0.00009 0.00010 0.00001 0.00003 -0.00013 -0.00011 0.00005 0.00003 0.00003 0.00001 -0.00013 -0.00016 -0.00013 -0.00011 -0.00014 -0.00011 2.61715 1.90105 2.41500 2.41889 2.94724 2.91923 2.09659 2.09174 2.87406 2.93567 2.09172 2.92118 2.09387 2.09777 2.93384 2.09902 2.10003 2.92582 2.92409 2.10052 2.60619 2.81166 2.08921 2.08543 2.08824 2.09036 2.09355 2.08802 2.09025 2.09064 2.09312 2.83127 2.82804 2.80997 2.58730 2.07121 2.84813 2.08222 2.08887 2.08890 1.86489 1.98788 1.87382 1.90952 1.90446 1.92028 1.86327 1.95842 1.93970 1.88073 1.94068 1.85079 1.88899 1.96280 1.90699 1.90915 1.91536 1.90989 1.85661 2.00557 1.89545 1.90876 1.89470 1.89960 1.85377 1.95753 1.92680 1.87885 1.92728 1.88443 1.88642 2.17293 2.07786 2.03238 1.91457 1.93958 1.94057 1.89052 1.88386 1.89316 1.93571 1.92832 1.95407 1.88062 1.87857 1.88389 1.94284 1.94262 1.93056 1.88446 1.87990 1.88094 2.14715 1.98174 2.15430 2.12082 2.06541 2.09696 2.05258 2.14307 2.08753 2.14965 2.00794 2.12559 2.04555 2.05751 2.18013 1.94271 1.93257 1.93257 1.90142 1.90150 1.85042 -3.13861 0.00211 -1.07084 3.02712 0.96021 3.10189 0.91667 -1.15024 1.08612 -1.09910 3.11718 -3.09443 1.05741 -0.96852 -1.00116 -3.13251 1.12475 1.03764 -1.09371 -3.11964 -1.10176 2.04525 1.08292 -2.05325 3.13243 -0.00374 -1.01128 1.07879 -3.09368 3.07679 -1.11633 0.99438 1.05064 3.14071 -1.03176 3.06414 0.93879 -1.07710 -1.09245 3.06539 1.04950 0.93865 -1.18670 3.08060 1.10658 -3.01930 -0.96391 -3.05085 -0.89355 1.16185 -1.04027 1.11704 -3.11076 3.10884 1.02467 -1.07568 0.95181 -1.13237 3.05047 -1.10715 3.09186 0.99151 3.10248 0.99921 -1.09132 -1.00599 -3.10925 1.08339 1.05175 -1.05151 3.14113 0.00827 -3.13237 -3.13861 0.00393 -0.00767 3.13423 3.13891 -0.00237 -0.00136 3.13863 3.13936 -0.00383 -3.14060 -0.00001 0.00069 3.14128 -3.14142 0.00072 0.00185 -3.13919 -0.00045 3.14055 -3.14098 0.00002 3.13792 1.02006 -1.02729 -0.00307 -2.12093 2.11490 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000099 0.000014 0.003678 0.000787 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.019773e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 14 15 16 16 17 18 18 18 13 40 14 15 5 6 19 20 9 10 21 7 22 23 8 24 25 11 12 26 13 14 27 28 29 30 31 32 33 34 35 15 16 17 17 36 18 37 38 39 1.3848 1.006 1.2779 1.2799 1.5596 1.5448 1.1095 1.1069 1.5209 1.5535 1.1069 1.5458 1.108 1.1101 1.5525 1.1108 1.1113 1.5482 1.5474 1.1115 1.3791 1.4879 1.1056 1.1036 1.1051 1.1062 1.1079 1.105 1.1061 1.1063 1.1076 1.4983 1.4966 1.487 1.3691 1.096 1.5071 1.1019 1.1054 1.1054 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 13 5 5 5 6 6 19 4 4 4 9 9 10 4 4 4 7 7 22 6 6 6 8 8 24 7 7 7 11 11 12 5 5 13 5 5 5 27 27 28 8 8 8 30 30 31 8 8 8 33 33 34 1 1 9 2 2 9 3 3 13 14 14 17 15 15 16 17 17 17 37 37 38 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 10 10 10 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 40 6 19 20 19 20 20 9 10 21 10 21 21 7 22 23 22 23 23 8 24 25 24 25 25 11 12 26 12 26 26 13 14 14 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 9 15 15 9 16 16 13 17 17 17 36 36 16 18 18 37 38 39 38 39 39 106.8436 113.8998 107.3609 109.4088 109.1147 110.0254 106.7552 112.2144 111.1377 107.7555 111.1917 106.0443 108.2264 112.4639 109.2623 109.3867 109.7389 109.4294 106.374 114.907 108.6088 109.3593 108.5623 108.8349 106.2144 112.1522 110.4006 107.6476 110.43 107.9682 108.0867 124.5035 119.0461 116.4497 109.6989 111.1293 111.1865 108.3167 107.9377 108.4698 110.9088 110.4876 111.957 107.7518 107.6349 107.9364 111.3183 111.3027 110.6125 107.9701 107.7102 107.7708 123.0235 113.5445 123.4319 121.5138 118.3435 120.1427 117.6102 122.7865 119.6033 123.1681 115.0438 121.7881 117.204 117.8824 124.9136 111.3128 110.7322 110.7331 108.9377 108.9435 106.0178 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 40 40 6 6 6 19 19 19 20 20 20 5 5 5 19 19 19 20 20 20 4 4 10 10 21 21 4 4 4 9 9 9 21 21 21 4 4 4 22 22 22 23 23 23 6 6 6 24 24 24 25 25 25 7 7 7 12 12 12 26 26 26 7 7 7 11 11 11 26 26 26 5 5 14 14 5 5 13 13 1 1 9 9 2 2 9 9 3 3 13 13 14 14 36 36 15 15 15 16 16 1 1 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 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 13 13 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 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 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 18 9 15 9 10 21 9 10 21 9 10 21 7 22 23 7 22 23 7 22 23 13 14 13 14 13 14 27 28 29 27 28 29 27 28 29 8 24 25 8 24 25 8 24 25 11 12 26 11 12 26 11 12 26 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 1 15 1 15 2 16 2 16 3 17 3 17 17 36 17 36 16 18 16 18 15 18 15 18 37 38 39 37 38 -179.8343 0.1197 -61.3896 173.4035 54.9851 177.6929 52.4859 -65.9324 62.2005 -63.0064 178.5752 -177.2948 60.5896 -55.4854 -57.3613 -179.4769 64.4481 59.45 -62.6657 -178.7406 -63.1261 117.1891 62.0512 -117.6336 179.4738 -0.2109 -57.928 61.8226 -177.2433 176.2942 -63.9552 56.9789 60.2061 179.9567 -59.1092 175.5701 53.7883 -61.7172 -62.5845 175.6337 60.1282 53.785 -67.9968 176.4977 63.3471 -173.0445 -55.2757 -174.8459 -51.2375 66.5313 -59.6468 63.9617 -178.2695 178.1311 58.7136 -61.6244 54.5392 -64.8783 174.7836 -63.4355 177.147 56.8089 177.7459 57.239 -62.5405 -57.6544 -178.1614 62.0591 60.2475 -60.2594 179.9611 0.48 -179.4695 -179.8278 0.2228 -0.4467 179.5815 179.8434 -0.1283 -0.079 179.8218 179.8747 -0.2244 -179.9382 0.0039 0.0344 179.9765 -179.9909 0.0396 0.1135 -179.8559 -0.0284 179.9386 -179.9667 0.0003 179.7972 58.4543 -58.8521 -0.1696 -121.5125 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 228.1586999999999 AuxInfo=1/0/N:11,12,10,18,6,7,4,16,8,5,17,14,9,15,13,2,3,1/E:(1,2)/CRV:8.3,11.3,12.3,13.3,14.3,15.3,16.1,17.1/rA:40OO1O1CCCCCC3CCCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s7;s5;s5;s8;s8;s1s9;s2s9;s3s13;s14;s15s16;s17;s4;s4;s5;s6;s6;s7;s7;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;s16;s18;s18;s18;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.734244 0.000000 2.679930 5.339300 0.000000 3.089733 3.923179 5.300308 0.000000 2.905602 2.848136 4.881339 1.543441 0.000000 4.073487 3.826512 5.764668 1.533387 2.551090 0.000000 4.917751 5.329135 6.639997 2.533286 3.912614 1.533884 0.000000 6.166769 5.864920 7.498673 3.915556 5.106908 2.556150 1.543860 0.000000 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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 H 1S|2S|20 H 1S|2S|21 H 1S|2S|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 1.13227 0.85945 0.94558 0.90219 1.24088 1.22876 0.99735 0.45838 0.44552 0.20967 1.13246 0.85917 0.97700 0.83974 1.09696 1.13966 1.16087 0.35117 0.35586 0.23529 1.13245 0.85920 0.97424 0.84885 1.10783 1.14530 1.14839 0.35590 0.36107 0.23597 1.17428 0.81415 0.72184 0.65028 0.86534 0.89815 0.89995 0.08951 0.15238 0.16567 1.17427 0.81405 0.71842 0.61342 0.85755 0.85164 0.93015 0.04081 0.01337 0.14905 1.17427 0.81417 0.72323 0.61767 0.88213 0.89454 0.89044 0.09420 0.14665 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AuxInfo=1/0/N:11,12,10,18,6,7,4,16,8,5,17,14,9,15,13,2,3,1/E:(1,2)/CRV:8.3,11.3,12.3,13.3,14.3,15.3,16.1,17.1/rA:40OO1O1CCCCCC3CCCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s7;s5;s5;s8;s8;s1s9;s2s9;s3s13;s14;s15s16;s17;s4;s4;s5;s6;s6;s7;s7;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;s16;s18;s18;s18;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.832432 0.000000 2.648194 5.423346 0.000000 3.213289 3.991873 5.406112 0.000000 2.996842 2.904268 4.946438 1.559628 0.000000 4.096087 3.938433 5.780204 1.544814 2.602137 0.000000 5.004451 5.452574 6.740217 2.569228 3.975092 1.545821 0.000000 6.249504 6.049489 7.603770 3.976554 5.210290 2.611760 1.552515 0.000000 2.429311 2.415493 3.654068 2.557209 1.520931 3.113394 4.551598 5.590410 0.000000 3.182757 3.990876 5.364337 2.567724 1.553494 3.962188 5.130970 6.511603 2.536691 0.000000 6.186952 6.017981 7.008362 4.598008 5.626639 3.160286 2.572944 1.548239 5.585295 7.040749 0.000000 7.349847 7.568450 8.803033 5.104821 6.491243 3.953458 2.545500 1.547396 6.985266 7.651204 2.542441 0.000000 1.384837 3.616035 2.379268 3.202420 2.567426 3.802210 5.006374 6.074020 1.379150 3.169790 5.874522 7.371920 0.000000 3.746649 1.277889 4.146138 3.676810 2.593174 3.772741 5.279317 6.006957 1.487912 3.661315 5.817064 7.513751 2.438023 0.000000 2.412584 4.144865 1.279941 4.600803 3.958606 4.918456 6.068456 6.917143 2.534581 4.562602 6.400859 8.238513 1.498348 2.868562 0.000000 4.230627 2.385120 3.624204 4.936950 3.968929 4.889370 6.290081 6.852955 2.586534 4.912015 6.342654 8.360862 2.854355 1.496613 2.438677 0.000000 3.785306 3.645835 2.431200 5.333104 4.514830 5.387757 6.653422 7.277607 2.996122 5.299384 6.628423 8.706788 2.580217 2.521190 1.487008 1.369122 0.000000 4.976180 4.936178 2.896285 6.788068 6.020251 6.748057 7.921529 8.407800 4.500258 6.752148 7.559279 9.801137 3.942025 3.936877 2.564925 2.551073 1.507142 0.000000 4.065490 4.663232 6.423332 1.109459 2.167018 2.177113 2.787140 4.223240 3.487571 2.712740 5.153647 5.144776 4.197027 4.552610 5.642167 5.906309 6.376931 7.850423 0.000000 2.542620 4.735247 4.910524 1.106910 2.192043 2.186964 2.816875 4.294523 2.822020 2.829260 4.776648 5.271530 2.963343 4.153768 4.338203 5.218930 5.331467 6.714573 1.778824 0.000000 4.053573 2.348032 5.756773 2.170375 1.106882 2.786245 4.214893 5.263006 2.113998 2.171215 5.754864 6.596084 3.412236 2.560249 4.645323 4.054278 4.893597 6.384771 2.507408 3.087374 0.000000 3.763934 3.654900 4.998407 2.177978 2.850499 1.108046 2.185016 2.888425 2.773750 4.307831 2.848640 4.328570 3.272523 3.266728 4.140493 4.128820 4.521592 5.799266 3.091201 2.533383 3.133321 0.000000 4.912588 3.530023 6.475824 2.181110 2.813451 1.110092 2.182546 2.817134 3.426386 4.216325 3.468121 4.210113 4.403800 3.732480 5.473151 4.942594 5.694188 7.061283 2.536022 3.100075 2.540456 1.775832 0.000000 5.531891 5.952901 7.536419 2.751974 4.208839 2.172366 1.110759 2.177615 5.095907 5.149615 3.517417 2.698225 5.649078 5.902563 6.852852 7.058202 7.489674 8.825025 2.506548 3.081895 4.371925 3.091699 2.555215 0.000000 4.621382 6.024953 6.348079 2.826888 4.292342 2.182532 1.111294 2.181576 4.720355 5.308927 2.804214 2.806478 4.868046 5.627327 5.871905 6.510134 6.646230 7.846803 3.155583 2.620951 4.778830 2.516875 3.098478 1.777109 0.000000 6.775741 5.758791 8.123733 4.214803 5.268042 2.801783 2.166137 1.111541 5.731276 6.612072 2.166643 2.167469 6.433705 5.950186 7.297830 6.869855 7.488762 8.650059 4.362482 4.779902 5.085320 3.184765 2.550008 2.524637 3.083841 0.000000 4.095406 4.639045 6.420263 2.790084 2.189406 4.202574 5.191577 6.597201 3.488645 1.105574 7.349293 7.610311 4.203808 4.532778 5.634070 5.879270 6.355018 7.824427 2.472043 3.168346 2.502972 4.791218 4.350818 4.972738 5.452673 6.630907 0.000000 2.538148 4.757772 4.900443 2.842597 2.206175 4.315737 5.325444 6.782001 2.836234 1.103574 7.237457 7.834158 2.965967 4.170114 4.335189 5.228965 5.334228 6.714772 3.075814 2.656664 3.099670 4.566915 4.810599 5.388720 5.271751 7.052233 1.790820 0.000000 3.694624 3.843586 5.483577 3.535359 2.208026 4.793131 6.083128 7.386867 2.782712 1.105068 7.827786 8.604716 3.447557 3.587359 4.633644 4.734062 5.186093 6.577434 3.729668 3.848806 2.518019 5.020757 4.908591 6.146606 6.310930 7.405370 1.787740 1.792137 0.000000 7.253816 6.759686 7.902782 5.654278 6.642342 4.173668 3.535316 2.200707 6.569897 8.086153 1.106186 2.756437 6.883843 6.652432 7.304510 7.081636 7.400521 8.216979 6.159718 5.876403 6.679071 3.871425 4.312971 4.356156 3.807800 2.536519 8.373933 8.322918 8.844576 0.000000 5.873886 6.524278 6.611543 4.751014 5.851669 3.517850 2.819962 2.196612 5.711207 7.171248 1.107868 2.834289 5.743028 6.115936 6.193582 6.535671 6.594732 7.450731 5.372366 4.669252 6.175743 3.101118 4.106884 3.803483 2.595155 3.095187 7.540568 7.198643 8.002465 1.788384 0.000000 5.722419 5.084094 6.334272 4.314787 5.077303 2.866039 2.864155 2.212987 4.842760 6.568081 1.104961 3.517154 5.194996 4.883729 5.618476 5.325842 5.683043 6.607783 5.022803 4.592034 5.147390 2.273596 3.066540 3.886530 3.204660 2.508305 6.988957 6.830537 7.244189 1.784706 1.789495 0.000000 8.273706 8.153088 9.538664 6.068488 7.379219 4.796359 3.518439 2.205101 7.788523 8.613757 2.786924 1.106131 8.199546 8.166505 8.961522 8.926583 9.306428 10.317597 6.144315 6.287794 7.400199 5.058647 4.914039 3.724460 3.824815 2.522473 8.592539 8.842843 9.527492 2.540828 3.190407 3.789744 0.000000 7.694357 7.871398 9.400282 5.166570 6.588329 4.207918 2.785527 2.205054 7.304037 7.616255 3.515056 1.106328 7.786196 7.907328 8.796705 8.899429 9.316920 10.502898 4.966644 5.399578 6.639118 4.821582 4.369437 2.472442 3.161044 2.522420 7.415848 7.839424 8.594948 3.779746 3.850901 4.382266 1.789577 0.000000 7.166700 8.056312 8.584291 5.296680 6.753571 4.298995 2.818509 2.197291 7.168025 7.832985 2.812395 1.107641 7.353859 7.833690 8.172863 8.602583 8.779143 9.819091 5.399429 5.229541 7.029067 4.569788 4.798445 3.055013 2.624246 3.097024 7.844164 7.860620 8.831308 3.113177 2.653056 3.849012 1.787683 1.788532 0.000000 5.324798 2.570642 4.568300 5.780056 4.790038 5.580945 6.976397 7.371244 3.539626 5.759201 6.800761 8.903220 3.945624 2.197708 3.461020 1.096043 2.157960 2.825520 6.700263 6.174246 4.665868 4.830150 5.458510 7.746089 7.299459 7.262511 6.666518 6.186567 5.487965 7.416870 7.104366 5.726750 9.371307 9.459874 9.231563 0.000000 5.897695 4.964352 3.981704 7.378638 6.541160 7.217750 8.434987 8.794049 5.053918 7.347249 7.907683 10.230358 4.744294 4.187459 3.500806 2.692955 2.166289 1.101881 8.420043 7.440663 6.736966 6.269395 7.381346 9.342876 8.475293 8.920849 8.388872 7.445226 7.094350 8.469391 7.918608 6.890974 10.668006 10.943717 10.340560 2.512695 0.000000 5.139047 5.604230 2.866334 7.016621 6.474178 6.846939 7.856203 8.241694 4.973688 7.294961 7.249467 9.553333 4.263928 4.565756 2.846524 3.276584 2.161691 1.105398 8.113652 6.837858 6.917222 5.823268 7.260976 8.828253 7.677493 8.584789 8.354508 7.169735 7.261924 7.852189 7.023661 6.363770 10.023479 10.334236 9.483686 3.600033 1.796285 0.000000 5.144572 5.603029 2.871082 7.331621 6.472663 7.484348 8.674839 9.282444 4.974656 6.976357 8.493926 10.655218 4.267258 4.565091 2.849371 3.274853 2.161711 1.105411 8.364631 7.173833 6.912629 6.591993 7.848342 9.532708 8.535793 9.562488 8.074993 6.836012 6.705922 9.201432 8.323363 7.577380 11.228835 11.322438 10.622124 3.597030 1.796359 1.765838 0.000000 1.005951 5.546754 2.036794 4.156384 3.978994 4.905517 5.705746 6.864814 3.222672 4.120291 6.635142 7.913389 1.933140 4.365222 2.311654 4.541302 3.796254 4.741083 5.020189 3.402669 5.011472 4.441206 5.765535 6.305021 5.195104 7.471850 5.042685 3.390557 4.530642 7.666424 6.191635 6.180002 8.805513 8.336904 7.626698 5.627000 5.758436 4.778605 4.784437 0.000000 0.5284283 0.2172418 0.1999106 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= 220 220 220 220 220 MxSgAt= 40 MxSgA2= 40. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 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= 11628 NPrTT= 58414 LenC2= 10343 LenP2D= 32903. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 2.80D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 220 220 220 220 220 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -808.899123975469 -808.982498864949 -0.083374889479 -808.531247906947 0.451250958002 -809.095899436511 -0.564651529564 -809.259094024463 -0.163194587952 -809.322290046712 -0.063196022250 -809.376540696152 -0.054250649439 -809.382039528023 -0.005498831871 -809.382984692536 -0.000945164513 -809.383029066193 -0.000044373657 -809.383038972997 -0.000009906804 -809.383041306599 -0.000002333602 -809.383152013989 -0.000110707389 -809.383151106618 0.000000907371 -809.383152327536 -0.000001220918 -809.383152410977 -0.000000083441 -809.383152450492 -0.000000039515 -809.383152452523 -0.000000002031 -809.383152452584 -0.000000000061 -809.383152452642 -0.000000000058 -809.383152452595 0.000000000047 -809.383152453 21 8.061921067018e+02 -4.578649968506e+03 1.617094845305e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399646. IVT= 171846 IEndB= 171846 NGot= 402653184 MDV= 84948739 LenX= 84948739 LenY= 84898122 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.83754717e-01 -5.66099934e-01 3.43880000e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.000417939 -0.000573749 0.028086201 -0.030225018 0.032324282 -0.075259795 0.030708769 -0.032719422 0.073956901 -0.001324375 -0.001337868 0.001593016 -0.002048815 0.006239424 -0.004155240 -0.000204392 0.001068756 0.003109625 -0.001549994 -0.000562265 -0.005941772 -0.004620933 0.002202552 0.000793844 -0.012234291 0.012053809 -0.027684742 0.004256577 0.005203424 0.004329202 0.002146753 -0.000029579 -0.004108880 -0.001953630 -0.000745145 -0.003700389 0.014114343 -0.015511890 0.004121156 0.032290362 -0.034441545 0.076292855 -0.036277727 0.039144621 -0.076381487 -0.010382111 0.011280394 -0.023850129 0.008608739 -0.009160121 0.023950433 0.010562302 -0.011752244 -0.000436220 -0.000912010 0.001639736 -0.002093936 -0.000209302 0.000094107 -0.001800356 0.003050614 -0.004816542 0.009809896 0.000909687 -0.000121221 0.001129915 -0.001105482 0.001249160 -0.000386729 -0.000638511 0.002146047 -0.001243901 0.000792082 -0.002368046 0.001967582 0.000686884 -0.000658230 0.004703629 -0.005575525 0.004529287 -0.001297186 0.000068949 -0.000810854 0.002825585 0.005747455 0.002375287 -0.003525452 -0.003715197 -0.004801886 -0.004268364 -0.000441897 -0.001431655 0.008071147 0.006064982 -0.000658618 -0.002738518 -0.004096671 -0.005349205 -0.003832275 -0.003190473 0.006858692 -0.000339865 0.001556884 -0.002155354 0.007590365 0.001702949 -0.001886916 -0.000975009 -0.001056129 0.001085985 -0.003588297 -0.000559715 -0.000878964 0.002208731 0.000969300 0.000532720 0.002193928 -0.002333372 0.002743036 -0.009125469 0.076381487 0.017548531 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -809.400381488061 -809.400516536405 -0.000135048344 -809.400734625504 -0.000218089099 -809.400725675418 0.000008950086 -809.400735442210 -0.000009766792 -809.400735558263 -0.000000116053 -809.400735873027 -0.000000314764 -809.400735906769 -0.000000033742 -809.400735910954 -0.000000004185 -809.400735911108 -0.000000000155 -809.400735911146 -0.000000000037 -809.400735911173 -0.000000000028 -809.400735911 12 8.052909845599e+02 -4.543125675037e+03 1.599837622161e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399646. IVT= 171846 IEndB= 171846 NGot= 402653184 MDV= 84948739 LenX= 84948739 LenY= 84898122 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.815150 -18.798903 -18.773926 -10.022104 -10.005520 -9.995950 -9.960014 -9.943290 -9.936825 -9.914949 -9.907597 -9.893928 -9.885484 -9.881591 -9.881047 -9.879813 -9.874334 -9.874240 -1.011983 -0.972827 -0.961450 -0.794532 -0.752561 -0.726084 -0.703398 -0.667911 -0.661078 -0.631514 -0.604988 -0.598936 -0.578755 -0.556674 -0.532414 -0.516033 -0.496781 -0.488830 -0.466534 -0.435087 -0.425871 -0.417678 -0.404025 -0.398036 -0.390862 -0.385660 -0.378652 -0.377664 -0.372923 -0.370596 -0.363684 -0.357369 -0.353324 -0.341213 -0.338313 -0.334603 -0.327728 -0.318694 -0.310031 -0.301578 -0.296879 -0.287225 -0.274120 -0.269264 -0.267302 -0.266805 -0.258811 -0.252067 -0.223170 -0.220710 -0.165344 -0.051652 -0.041958 0.038735 0.068212 0.083912 0.087073 0.096167 0.098314 0.107174 0.113962 0.120186 0.122666 0.124049 0.130237 0.137418 0.142625 0.145237 0.151406 0.156566 0.158299 0.160756 0.166639 0.171135 0.175209 0.178895 0.185575 0.189847 0.195575 0.198524 0.199563 0.203056 0.208857 0.211909 0.218889 0.223725 0.235921 0.240059 0.242363 0.248354 0.251767 0.256902 0.258232 0.271762 0.278882 0.287869 0.297259 0.299949 0.302722 0.314170 0.320242 0.329325 0.339596 0.344245 0.344987 0.351979 0.354404 0.355681 0.370563 0.383137 0.385691 0.396533 0.408917 0.413138 0.416396 0.422821 0.432678 0.439116 0.443898 0.456521 0.468199 0.477129 0.485708 0.493304 0.497900 0.513712 0.521839 0.528735 0.533480 0.543016 0.555383 0.562450 0.570579 0.577205 0.591337 0.635539 0.688011 0.694491 0.711879 0.740633 0.749015 0.776075 0.786797 0.811800 0.825512 0.833388 0.851807 0.855104 0.881163 0.902815 0.916770 0.943815 0.952328 0.956400 0.961233 0.967489 1.003525 1.013490 1.021985 1.037540 1.048179 1.055257 1.062056 1.066264 1.084543 1.095903 1.096404 1.107781 1.125819 1.129641 1.137915 1.151193 1.163416 1.173397 1.189789 1.218401 1.232830 1.239793 1.273397 1.293151 1.315050 1.331036 1.346638 1.410697 1.519257 1.627966 1.713176 1.762030 22.289229 22.501492 22.526439 22.548782 22.576547 22.599308 22.606372 22.623697 22.641985 22.659070 22.679273 22.685721 22.699571 22.706117 22.746935 41.493557 41.515766 41.551964 29.116254 29.117247 29.116993 15.953621 15.955388 15.953376 15.954353 15.953055 15.953388 15.955605 15.957909 15.960139 15.957514 15.957733 15.957790 15.956698 15.957013 15.957388 2.460510 2.757470 2.611711 1.627390 1.518223 1.360298 1.442109 1.451836 1.668257 1.704127 1.337436 1.403592 1.658696 1.580895 1.465469 1.328572 1.744626 1.263688 1.592315 1.616022 1.121910 1.010167 1.225966 1.830907 1.179648 1.154315 1.153567 1.279528 1.765800 1.368299 1.082390 1.249765 1.676432 1.598259 1.511205 1.703016 1.031790 1.332451 1.245865 1.193888 1.376858 1.226601 1.242754 1.553909 1.150389 1.233877 1.434389 2.292586 1.766475 2.367780 2.027011 1.629155 2.074547 1.814542 2.000509 1.131384 1.039125 1.250052 1.131503 1.094459 1.203782 1.370203 1.041426 1.493004 1.168106 1.396852 1.388165 1.457616 1.083572 1.038284 0.948172 1.298228 1.174503 1.204114 1.274180 1.296322 1.282188 1.091072 1.144481 1.422893 1.468317 1.262826 1.191311 1.369506 1.331097 1.337110 1.588424 1.473921 1.451643 1.482034 1.592837 1.558467 1.419521 1.471072 1.340291 1.361782 1.547795 2.070443 1.618510 2.413035 1.465387 1.603550 1.739566 1.730061 1.385348 1.753248 1.867247 1.649885 2.134329 1.652150 1.785801 1.988998 1.671761 2.082402 1.678023 1.945042 2.386581 2.253479 2.164945 2.181011 3.051541 2.063026 1.886947 2.258341 1.985594 2.318858 2.254399 2.189375 2.712661 1.833249 2.474961 1.932019 2.330534 1.772857 2.172978 2.257912 2.218720 2.234399 2.452376 2.081002 2.694800 2.610330 2.440773 2.454748 2.545405 2.383345 3.008017 2.930532 3.156276 2.703508 2.672537 2.922763 3.019311 2.913167 3.073215 2.858935 2.895605 2.898195 2.799977 2.906721 2.529310 2.594269 2.736121 2.872986 2.823249 2.829472 2.706240 2.747255 2.721726 2.685782 2.737073 2.761909 2.981847 2.749472 2.717449 2.755176 2.610040 2.600156 2.688550 2.686916 2.795752 2.755337 2.825311 2.948304 2.976771 4.997295 5.198156 5.156659 57.415415 57.416652 57.406109 57.415856 57.402700 57.397594 57.397021 57.400347 57.397955 57.401236 57.385467 57.395743 57.382145 57.374195 57.391507 105.846551 105.842658 105.840738 8.052909845599D+02 PT3409.400S 2017-10-10T00:32:23.000+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 O O O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.420045 -0.148179 -0.169201 -0.431546 -0.162732 -0.391255 -0.385997 -0.012227 0.218159 -0.771737 -0.727146 -0.736521 0.044727 0.008778 -0.096880 -0.554457 0.494400 -0.792925 0.198716 0.238181 0.253698 0.205290 0.199946 0.193220 0.193908 0.192929 0.219679 0.251607 0.220763 0.215292 0.207835 0.220817 0.214162 0.217429 0.210509 0.268862 0.230372 0.248220 0.248396 0.384952 0.00000 -9.99595 -9.96001 -9.94329 -9.93683 -9.91495 -9.90760 -9.89393 -9.88548 -9.88159 -9.88105 -9.87981 -9.87433 -9.87424 -1.01198 -0.97283 -0.96145 -0.79453 -0.75256 -0.72608 -0.70340 -0.66791 -0.66108 -0.63151 -0.60499 -0.59894 -0.57876 -0.55667 -0.53241 -0.51603 -0.49678 -0.48883 -0.46653 -0.43509 -0.42587 -0.41768 -0.40402 -0.39804 -0.39086 -0.38566 -0.37865 -0.37766 -0.37292 -0.37060 -0.36368 -0.35737 -0.35332 -0.34121 -0.33831 -0.33460 -0.32773 -0.31869 -0.31003 -0.30158 -0.29688 -0.28722 -0.27412 -0.26926 -0.26730 -0.26681 -0.25881 -0.25207 -0.22317 -0.22071 -0.16534 -0.05165 -0.04196 0.03873 0.06821 0.08391 0.08707 0.09617 0.09831 0.10717 0.11396 0.12019 0.12267 0.12405 0.13024 0.13742 0.14262 0.14524 0.15141 0.15657 0.15830 0.16076 0.16664 0.17114 0.17521 0.17889 0.18557 0.18985 0.19558 0.19852 0.19956 0.20306 0.20886 0.21191 0.21889 0.22373 0.23592 0.24006 0.24236 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 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 H 1S 2S 20 H 1S 2S 21 H 1S 2S 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 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 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 H 1S|2S|20 H 1S|2S|21 H 1S|2S|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 1.13231 0.85941 0.94927 0.90563 1.23377 1.22470 0.99401 0.45235 0.43932 0.22035 1.13258 0.85908 0.98127 0.86957 1.09321 1.12396 1.12779 0.37169 0.37138 0.26162 1.13257 0.85911 0.97688 0.88166 1.10556 1.13011 1.11603 0.37999 0.37923 0.26508 1.17431 0.81416 0.72236 0.65161 0.85619 0.89182 0.90385 0.08831 0.13146 0.17236 1.17429 0.81405 0.71905 0.62088 0.84888 0.84301 0.93846 0.04345 0.02241 0.15402 1.17429 0.81419 0.72245 0.62747 0.87629 0.88898 0.89347 0.09200 0.14047 0.15813 1.17433 0.81418 0.72380 0.62967 0.86979 0.89175 0.88592 0.07885 0.13838 0.16303 1.17436 0.81418 0.72488 0.54481 0.85119 0.85494 0.89305 0.00576 0.02914 0.13159 1.17439 0.81382 0.74978 0.45625 0.84006 0.85475 0.88799 0.09226 0.05923 -0.18977 1.17425 0.81429 0.72349 0.71597 0.91392 0.87030 0.91990 0.22274 0.16752 0.22018 1.17427 0.81434 0.72550 0.69244 0.90871 0.87677 0.91354 0.21632 0.16116 0.23447 1.17428 0.81430 0.72544 0.69506 0.87629 0.91488 0.90579 0.15819 0.23739 0.21448 1.17442 0.81369 0.76538 0.41610 0.85125 0.86416 0.82095 0.13374 0.11599 -0.00464 1.17458 0.81376 0.78755 0.39423 0.79220 0.81080 0.88086 0.13292 0.13304 0.05779 1.17456 0.81365 0.78546 0.42130 0.79218 0.81147 0.88483 0.17417 0.17361 0.05711 1.17445 0.81386 0.75731 0.59932 0.80741 0.82368 0.95843 0.21807 0.21741 0.15706 1.17445 0.81386 0.76134 0.40328 0.82110 0.83929 0.90546 0.06139 0.03041 -0.26341 1.17417 0.81432 0.72366 0.72940 0.89997 0.89252 0.94852 0.18417 0.17481 0.22934 0.51372 0.29443 0.51241 0.25804 0.51183 0.23187 0.51622 0.27771 0.51266 0.29276 0.51392 0.29957 0.51273 0.29897 0.51642 0.28900 0.51094 0.27335 0.50934 0.24552 0.51110 0.26937 0.51126 0.27845 0.50993 0.28747 0.51314 0.26475 0.51138 0.27717 0.51166 0.27581 0.51015 0.28452 0.50896 0.22044 0.50932 0.26494 0.50386 0.24557 0.50385 0.24551 0.46059 0.15652 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 O O O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.411113 -0.192159 -0.226233 -0.406430 -0.178494 -0.387737 -0.369685 -0.023894 0.261241 -0.742560 -0.717518 -0.716111 0.048945 0.022278 -0.088332 -0.527006 0.452829 -0.770881 0.191847 0.229550 0.256306 0.206074 0.194583 0.186506 0.188299 0.194580 0.215708 0.245137 0.219529 0.210292 0.202593 0.222106 0.211458 0.212529 0.205326 0.270598 0.225744 0.250569 0.250636 0.382889 0.00000 4.51665181e-01 -5.34011163e-01 1.96964822e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.1480 -1.3573 0.5006 1.8469 -103.3122 -108.0724 -118.0229 -4.9245 -3.4100 5.5484 6.4903 1.7301 -8.2204 -4.9245 -3.4100 5.5484 73.5021 6.0504 24.2004 17.5969 -7.6775 -28.2665 6.2617 -9.0787 -8.7941 17.5998 -5475.6497 -1733.1529 -1034.2489 -95.9938 -65.7823 -64.3300 -50.9941 -18.1430 -7.6026 -1165.5921 -1101.9038 -486.0217 44.4324 -28.6572 -0.6060 0 -809.4007359 4.635E-9 2.564E-5 4.8253651,1.2863208,-6.1116858,-3.6612084,-2.535282,4.12509 C01 [X(C15H22O3)] 0.4516652 -0.5340112 0.1969648 @ -0.000029187 0.000026891 0.000062428 -0.000014530 0.000037287 -0.000055989 0.000011463 -0.000010279 0.000066962 -0.000011320 -0.000012669 0.000010923 0.000008735 -0.000001637 0.000023158 0.000021383 -0.000000800 -0.000004307 -0.000000946 -0.000016333 0.000021815 -0.000007857 0.000015111 -0.000004401 -0.000006449 0.000009386 -0.000013069 -0.000004661 0.000002224 0.000023714 0.000019502 -0.000040174 -0.000016387 0.000012788 -0.000011615 -0.000015465 0.000045589 -0.000054897 -0.000106358 0.000035271 -0.000051272 0.000100747 -0.000055030 0.000046895 -0.000088276 -0.000022660 0.000047201 -0.000017499 -0.000005643 0.000024598 0.000017961 0.000035547 -0.000028989 -0.000017980 -0.000008989 0.000000045 0.000009408 -0.000003354 -0.000006104 -0.000001000 -0.000003445 0.000003577 -0.000001617 -0.000002986 0.000011504 -0.000001558 -0.000002317 0.000004565 0.000003511 0.000004563 -0.000010540 -0.000000913 -0.000003155 -0.000002736 -0.000003220 -0.000004454 -0.000001066 -0.000008632 0.000000202 -0.000009624 0.000012453 -0.000007477 -0.000002768 0.000004203 -0.000018164 -0.000000219 0.000021702 0.000013444 0.000007269 -0.000007182 -0.000002267 -0.000001061 -0.000018721 -0.000017937 -0.000004965 -0.000002621 0.000016236 0.000000099 -0.000003373 0.000003970 -0.000019186 -0.000001540 -0.000000044 -0.000008375 -0.000016082 0.000003583 0.000013956 0.000003125 -0.000003706 0.000023914 0.000000608 0.000001455 0.000022511 -0.000010191 -0.000007739 0.000017532 -0.000007409 0.000010586 -0.000019258 0.000041076 228.1586999999999 AuxInfo=1/0/N:11,12,10,18,6,7,4,16,8,5,17,14,9,15,13,2,3,1/E:(1,2)/CRV:8.3,11.3,12.3,13.3,14.3,15.3,16.1,17.1/rA:40OO1O1CCCCCC3CCCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s7;s5;s5;s8;s8;s1s9;s2s9;s3s13;s14;s15s16;s17;s4;s4;s5;s6;s6;s7;s7;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;s16;s18;s18;s18;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000186117 EM64L-G09RevD.01 10-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C15H22O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 228.1586999999999 0 1 AuxInfo=1/0/N:11,12,10,18,6,7,4,16,8,5,17,14,9,15,13,2,3,1/E:(1,2)/CRV:8.3,11.3,12.3,13.3,14.3,15.3,16.1,17.1/rA:40OO1O1CCCCCC3CCCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s7;s5;s5;s8;s8;s1s9;s2s9;s3s13;s14;s15s16;s17;s4;s4;s5;s6;s6;s7;s7;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;s16;s18;s18;s18;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4754.inp" -scrdir="/scratch/" chk=000186117-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 000186117 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000438 0.000094 0.082378 0.027271 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.775610e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1328.5963261518 224 520 224 68 68 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 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 0 228.1586999999999 AuxInfo=1/0/N:11,12,10,18,6,7,4,16,8,5,17,14,9,15,13,2,3,1/E:(1,2)/CRV:8.3,11.3,12.3,13.3,14.3,15.3,16.1,17.1/rA:40OO1O1CCCCCC3CCCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s7;s5;s5;s8;s8;s1s9;s2s9;s3s13;s14;s15s16;s17;s4;s4;s5;s6;s6;s7;s7;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;s16;s18;s18;s18;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.832433 0.000000 2.648194 5.423346 0.000000 3.213289 3.991872 5.406112 0.000000 2.996843 2.904268 4.946438 1.559628 0.000000 4.096088 3.938434 5.780204 1.544814 2.602137 0.000000 5.004452 5.452574 6.740217 2.569228 3.975091 1.545820 0.000000 6.249504 6.049488 7.603769 3.976554 5.210290 2.611759 1.552515 0.000000 2.429311 2.415493 3.654068 2.557209 1.520931 3.113395 4.551598 5.590410 0.000000 3.182758 3.990877 5.364337 2.567725 1.553495 3.962189 5.130970 6.511603 2.536691 0.000000 6.186953 6.017981 7.008362 4.598008 5.626639 3.160286 2.572944 1.548239 5.585295 7.040750 0.000000 7.349847 7.568450 8.803033 5.104821 6.491243 3.953458 2.545500 1.547396 6.985267 7.651204 2.542440 0.000000 1.384837 3.616035 2.379269 3.202419 2.567425 3.802210 5.006373 6.074019 1.379149 3.169789 5.874522 7.371919 0.000000 3.746649 1.277890 4.146137 3.676810 2.593175 3.772741 5.279317 6.006957 1.487912 3.661316 5.817064 7.513751 2.438023 0.000000 2.412584 4.144866 1.279941 4.600803 3.958605 4.918456 6.068456 6.917142 2.534581 4.562602 6.400860 8.238513 1.498349 2.868562 0.000000 4.230628 2.385121 3.624203 4.936950 3.968929 4.889370 6.290081 6.852955 2.586534 4.912015 6.342654 8.360862 2.854355 1.496613 2.438677 0.000000 3.785306 3.645836 2.431199 5.333103 4.514830 5.387757 6.653422 7.277607 2.996122 5.299384 6.628423 8.706788 2.580217 2.521189 1.487008 1.369122 0.000000 4.976180 4.936178 2.896285 6.788067 6.020251 6.748057 7.921529 8.407799 4.500258 6.752149 7.559279 9.801136 3.942026 3.936876 2.564925 2.551073 1.507142 0.000000 4.065491 4.663232 6.423332 1.109459 2.167018 2.177113 2.787140 4.223239 3.487571 2.712741 5.153647 5.144776 4.197026 4.552610 5.642167 5.906309 6.376931 7.850423 0.000000 2.542621 4.735248 4.910524 1.106911 2.192043 2.186965 2.816875 4.294522 2.822021 2.829260 4.776649 5.271530 2.963343 4.153769 4.338203 5.218930 5.331467 6.714573 1.778824 0.000000 4.053574 2.348032 5.756773 2.170376 1.106882 2.786245 4.214893 5.263006 2.113998 2.171216 5.754864 6.596084 3.412236 2.560250 4.645323 4.054279 4.893597 6.384771 2.507408 3.087375 0.000000 3.763935 3.654900 4.998407 2.177978 2.850499 1.108046 2.185016 2.888424 2.773751 4.307832 2.848640 4.328570 3.272522 3.266728 4.140494 4.128820 4.521592 5.799266 3.091201 2.533383 3.133321 0.000000 4.912589 3.530024 6.475824 2.181110 2.813451 1.110092 2.182546 2.817133 3.426387 4.216326 3.468120 4.210113 4.403799 3.732481 5.473152 4.942595 5.694188 7.061283 2.536022 3.100076 2.540456 1.775831 0.000000 5.531891 5.952902 7.536419 2.751974 4.208839 2.172366 1.110758 2.177615 5.095908 5.149616 3.517417 2.698225 5.649078 5.902564 6.852853 7.058203 7.489674 8.825025 2.506548 3.081895 4.371925 3.091699 2.555215 0.000000 4.621382 6.024953 6.348079 2.826888 4.292342 2.182532 1.111294 2.181576 4.720355 5.308928 2.804214 2.806478 4.868045 5.627327 5.871905 6.510134 6.646230 7.846803 3.155582 2.620951 4.778830 2.516875 3.098478 1.777108 0.000000 6.775741 5.758791 8.123733 4.214804 5.268042 2.801783 2.166137 1.111542 5.731276 6.612073 2.166643 2.167469 6.433705 5.950187 7.297831 6.869855 7.488762 8.650058 4.362482 4.779902 5.085320 3.184765 2.550008 2.524638 3.083841 0.000000 4.095406 4.639045 6.420262 2.790084 2.189406 4.202574 5.191576 6.597201 3.488645 1.105574 7.349293 7.610310 4.203807 4.532778 5.634069 5.879270 6.355017 7.824427 2.472044 3.168346 2.502972 4.791217 4.350819 4.972739 5.452673 6.630907 0.000000 2.538149 4.757773 4.900443 2.842597 2.206175 4.315738 5.325444 6.782001 2.836235 1.103574 7.237457 7.834158 2.965967 4.170115 4.335190 5.228966 5.334228 6.714773 3.075814 2.656664 3.099671 4.566916 4.810599 5.388720 5.271751 7.052233 1.790820 0.000000 3.694624 3.843586 5.483577 3.535359 2.208026 4.793131 6.083127 7.386866 2.782712 1.105067 7.827786 8.604716 3.447556 3.587359 4.633644 4.734062 5.186093 6.577434 3.729668 3.848805 2.518019 5.020756 4.908591 6.146606 6.310930 7.405370 1.787740 1.792137 0.000000 7.253816 6.759687 7.902781 5.654278 6.642342 4.173667 3.535315 2.200707 6.569897 8.086153 1.106185 2.756437 6.883843 6.652431 7.304510 7.081636 7.400521 8.216979 6.159717 5.876403 6.679071 3.871425 4.312970 4.356155 3.807799 2.536519 8.373932 8.322918 8.844576 0.000000 5.873886 6.524278 6.611543 4.751014 5.851669 3.517850 2.819963 2.196612 5.711207 7.171248 1.107868 2.834290 5.743028 6.115936 6.193582 6.535671 6.594732 7.450731 5.372366 4.669253 6.175743 3.101119 4.106884 3.803484 2.595156 3.095188 7.540568 7.198643 8.002465 1.788383 0.000000 5.722419 5.084094 6.334271 4.314787 5.077303 2.866039 2.864156 2.212988 4.842760 6.568082 1.104962 3.517155 5.194996 4.883729 5.618476 5.325842 5.683043 6.607783 5.022803 4.592034 5.147390 2.273597 3.066540 3.886531 3.204660 2.508305 6.988957 6.830537 7.244189 1.784706 1.789495 0.000000 8.273706 8.153088 9.538664 6.068487 7.379218 4.796358 3.518439 2.205101 7.788522 8.613757 2.786923 1.106131 8.199545 8.166505 8.961522 8.926582 9.306428 10.317596 6.144314 6.287794 7.400199 5.058647 4.914039 3.724460 3.824815 2.522472 8.592538 8.842843 9.527491 2.540827 3.190407 3.789744 0.000000 7.694357 7.871398 9.400282 5.166570 6.588329 4.207918 2.785527 2.205054 7.304037 7.616255 3.515056 1.106328 7.786196 7.907328 8.796706 8.899430 9.316920 10.502898 4.966644 5.399578 6.639118 4.821582 4.369436 2.472441 3.161044 2.522420 7.415848 7.839424 8.594948 3.779745 3.850902 4.382266 1.789577 0.000000 7.166700 8.056312 8.584291 5.296681 6.753572 4.298995 2.818510 2.197292 7.168026 7.832986 2.812395 1.107641 7.353859 7.833690 8.172863 8.602583 8.779143 9.819091 5.399429 5.229541 7.029067 4.569789 4.798445 3.055013 2.624246 3.097025 7.844164 7.860620 8.831309 3.113177 2.653056 3.849013 1.787683 1.788532 0.000000 5.324798 2.570641 4.568300 5.780055 4.790037 5.580945 6.976397 7.371244 3.539625 5.759200 6.800761 8.903220 3.945623 2.197707 3.461020 1.096043 2.157960 2.825520 6.700262 6.174245 4.665867 4.830149 5.458509 7.746089 7.299459 7.262511 6.666517 6.186567 5.487964 7.416869 7.104365 5.726749 9.371306 9.459873 9.231563 0.000000 5.897695 4.964352 3.981704 7.378637 6.541160 7.217751 8.434987 8.794049 5.053918 7.347249 7.907684 10.230358 4.744295 4.187458 3.500807 2.692955 2.166289 1.101881 8.420043 7.440663 6.736966 6.269396 7.381346 9.342877 8.475293 8.920849 8.388871 7.445227 7.094350 8.469391 7.918608 6.890974 10.668006 10.943717 10.340560 2.512695 0.000000 5.139047 5.604230 2.866334 7.016620 6.474178 6.846939 7.856203 8.241694 4.973688 7.294961 7.249467 9.553333 4.263929 4.565756 2.846524 3.276583 2.161690 1.105398 8.113652 6.837859 6.917222 5.823268 7.260976 8.828253 7.677493 8.584789 8.354508 7.169736 7.261924 7.852189 7.023660 6.363770 10.023479 10.334236 9.483686 3.600033 1.796285 0.000000 5.144572 5.603029 2.871081 7.331620 6.472662 7.484348 8.674839 9.282443 4.974655 6.976357 8.493925 10.655218 4.267258 4.565090 2.849371 3.274852 2.161711 1.105411 8.364631 7.173833 6.912629 6.591993 7.848341 9.532708 8.535793 9.562487 8.074992 6.836012 6.705921 9.201432 8.323362 7.577380 11.228834 11.322437 10.622124 3.597030 1.796359 1.765838 0.000000 1.005950 5.546754 2.036794 4.156384 3.978993 4.905517 5.705746 6.864814 3.222671 4.120291 6.635143 7.913389 1.933140 4.365222 2.311653 4.541301 3.796254 4.741083 5.020189 3.402669 5.011472 4.441206 5.765535 6.305022 5.195104 7.471851 5.042685 3.390557 4.530641 7.666424 6.191635 6.180003 8.805513 8.336904 7.626699 5.627000 5.758436 4.778606 4.784436 0.000000 C15H22O3 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 0 228.1586999999999 AuxInfo=1/0/N:11,12,10,18,6,7,4,16,8,5,17,14,9,15,13,2,3,1/E:(1,2)/CRV:8.3,11.3,12.3,13.3,14.3,15.3,16.1,17.1/rA:40OO1O1CCCCCC3CCCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s7;s5;s5;s8;s8;s1s9;s2s9;s3s13;s14;s15s16;s17;s4;s4;s5;s6;s6;s7;s7;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;s16;s18;s18;s18;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5284283 0.2172418 0.1999106 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= 11628 NPrTT= 58414 LenC2= 10343 LenP2D= 32903. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 2.80D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 220 220 220 220 220 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -808.931934513202 -808.993692647511 -0.061758134309 -808.439629654061 0.554062993449 -809.048024056376 -0.608394402315 -809.259673160259 -0.211649103883 -809.282760413084 -0.023087252825 -809.360283484951 -0.077523071866 -809.394284444256 -0.034000959306 -809.399874351861 -0.005589907605 -809.400411042645 -0.000536690784 -809.400473171314 -0.000062128670 -809.400474860366 -0.000001689052 -809.400610693453 -0.000135833086 -809.400610617241 0.000000076212 -809.400610593023 0.000000024218 -809.400610844914 -0.000000251891 -809.400611095411 -0.000000250496 -809.400611099705 -0.000000004294 -809.400611099795 -0.000000000090 -809.400611099798 -0.000000000003 -809.400611099791 0.000000000007 -809.400611100 21 8.052915289472e+02 -4.543126358501e+03 1.599837892302e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=323400022. IVT= 172222 IEndB= 172222 NGot= 402653184 MDV= 84948363 LenX= 84948363 LenY= 84897746 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 402652556 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=323239484. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.06D-14 1.00D-09 XBig12= 6.03D+02 1.01D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.06D-14 1.00D-09 XBig12= 1.13D+02 1.32D+00. 120 vectors produced by pass 2 Test12= 1.06D-14 1.00D-09 XBig12= 3.18D-01 6.37D-02. 120 vectors produced by pass 3 Test12= 1.06D-14 1.00D-09 XBig12= 1.75D-04 8.39D-04. 60 vectors produced by pass 4 Test12= 1.06D-14 1.00D-09 XBig12= 2.11D-08 1.28D-05. 4 vectors produced by pass 5 Test12= 1.06D-14 1.00D-09 XBig12= 1.31D-12 1.52D-07. 2 vectors produced by pass 6 Test12= 1.06D-14 1.00D-09 XBig12= 1.33D-15 3.45D-09. InvSVY: IOpt=1 It= 1 EMax= 1.14D-14 Solved reduced A of dimension 546 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 174.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 179.126 27.379 163.477 15.931 8.377 181.400 279.593 79.133 268.674 125.546 89.639 584.291 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2898.900S 2017-10-10T00:44:40.000+02:00 -18.81514 -18.79891 -18.77392 -10.02210 -10.00552 -9.99595 -9.96001 -9.94329 -9.93681 -9.91495 -9.90758 -9.89393 -9.88547 -9.88158 -9.88105 -9.87980 -9.87434 -9.87423 -1.01198 -0.97283 -0.96145 -0.79453 -0.75255 -0.72608 -0.70339 -0.66791 -0.66107 -0.63151 -0.60499 -0.59893 -0.57875 -0.55667 -0.53241 -0.51603 -0.49678 -0.48883 -0.46653 -0.43508 -0.42587 -0.41768 -0.40402 -0.39803 -0.39085 -0.38565 -0.37865 -0.37766 -0.37292 -0.37059 -0.36368 -0.35737 -0.35332 -0.34121 -0.33831 -0.33460 -0.32773 -0.31869 -0.31003 -0.30158 -0.29688 -0.28723 -0.27412 -0.26926 -0.26730 -0.26681 -0.25881 -0.25207 -0.22317 -0.22071 -0.16534 -0.05165 -0.04196 0.03874 0.06822 0.08391 0.08708 0.09617 0.09832 0.10718 0.11397 0.12019 0.12267 0.12405 0.13025 0.13742 0.14263 0.14524 0.15142 0.15659 0.15831 0.16076 0.16665 0.17113 0.17522 0.17890 0.18558 0.18985 0.19557 0.19853 0.19957 0.20306 0.20886 0.21191 0.21889 0.22373 0.23592 0.24006 0.24237 0.24835 0.25177 0.25691 0.25825 0.27176 0.27890 0.28789 0.29726 0.29995 0.30273 0.31417 0.32024 0.32933 0.33960 0.34425 0.34498 0.35200 0.35441 0.35570 0.37057 0.38313 0.38570 0.39654 0.40892 0.41314 0.41644 0.42283 0.43269 0.43913 0.44391 0.45652 0.46820 0.47712 0.48569 0.49331 0.49790 0.51372 0.52185 0.52877 0.53348 0.54302 0.55540 0.56248 0.57061 0.57728 0.59135 0.63558 0.68801 0.69450 0.71189 0.74063 0.74904 0.77606 0.78682 0.81184 0.82553 0.83340 0.85181 0.85512 0.88117 0.90286 0.91675 0.94384 0.95234 0.95641 0.96124 0.96751 1.00351 1.01348 1.02197 1.03756 1.04818 1.05526 1.06206 1.06626 1.08456 1.09592 1.09641 1.10779 1.12582 1.12964 1.13793 1.15120 1.16344 1.17342 1.18979 1.21841 1.23281 1.23978 1.27340 1.29316 1.31505 1.33103 1.34664 1.41071 1.51925 1.62797 1.71321 1.76205 22.28923 22.50150 22.52644 22.54879 22.57655 22.59931 22.60638 22.62371 22.64199 22.65908 22.67928 22.68573 22.69958 22.70613 22.74694 41.49356 41.51577 41.55196 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 O O O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.411147 -0.192140 -0.226211 -0.406727 -0.177906 -0.387695 -0.369574 -0.023804 0.261340 -0.742735 -0.717439 -0.716204 0.048931 0.022210 -0.088464 -0.526982 0.452840 -0.770850 0.191870 0.229569 0.256188 0.206076 0.194537 0.186455 0.188265 0.194595 0.215702 0.245120 0.219544 0.210266 0.202564 0.222083 0.211455 0.212554 0.205322 0.270593 0.225738 0.250554 0.250623 0.382884 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 O O O C C C C C C C C C C C C C C C -0.028263 -0.192140 -0.226211 0.014712 0.078282 0.012918 0.005146 0.170792 0.261340 -0.062368 -0.082526 -0.086873 0.048931 0.022210 -0.088464 -0.256389 0.452840 -0.043936 0.00000 -4.52336437e-01 -5.07036106e-01 -2.57199902e-01 1.79126406e+02 2.73789023e+01 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