Gaussian 09 GINC-KIMIK2025 CBGUSER 000249574 EM64L-G09RevD.01 3-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 192.12659999999994 0 1 AuxInfo=1/0/N:12,14,15,9,7,5,4,6,8,10,13,11,3,2,1/E:(2,3)/CRV:11.3,13.1/rA:39OOO1CCCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s1s8;s2;s9;s1s3s11;s11;s11;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s12;s14;s14;s14;s15;s15;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10851.inp" -scrdir="/scratch/" chk=000249574.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000249574 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 16 16 16 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 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 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 (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 1 1 2 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 14 14 14 15 15 15 10 13 11 39 13 5 6 16 17 7 18 19 8 20 21 9 22 23 10 24 25 12 26 27 28 29 13 14 15 30 31 32 33 34 35 36 37 38 1.472 1.3632 1.4294 0.9868 1.2096 1.5346 1.5346 1.1073 1.1074 1.5345 1.1073 1.1072 1.5329 1.1078 1.1079 1.5353 1.107 1.107 1.5236 1.1091 1.1088 1.527 1.1077 1.1076 1.1026 1.1029 1.5544 1.5192 1.525 1.0959 1.0959 1.0958 1.098 1.1003 1.0976 1.0971 1.0994 1.0968 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 11 5 5 5 6 6 16 4 4 4 7 7 18 4 4 4 8 8 20 5 5 5 9 9 22 6 6 6 10 10 24 7 7 7 12 12 26 1 1 1 8 8 28 2 2 2 13 13 14 9 9 9 30 30 31 1 1 3 11 11 11 33 33 34 11 11 11 36 36 37 1 2 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 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 13 39 6 16 17 16 17 17 7 18 19 18 19 19 8 20 21 20 21 21 9 22 23 22 23 23 10 24 25 24 25 25 12 26 27 26 27 27 8 28 29 28 29 29 13 14 15 14 15 15 30 31 32 31 32 32 3 11 11 33 34 35 34 35 35 36 37 38 37 38 38 117.0036 111.4942 111.3559 109.8479 109.8395 109.9436 109.9295 105.7739 111.3832 109.9163 109.9259 109.8362 109.8424 105.7851 111.1794 109.7943 109.7814 110.0426 110.0214 105.8857 111.4694 109.9886 109.9957 109.7553 109.7599 105.7113 110.7607 110.6242 110.6453 109.6926 109.7504 105.2248 111.6974 109.8724 109.8774 109.6962 109.6992 105.8295 103.3236 107.7846 107.6817 113.8569 113.8148 109.8332 106.4775 104.758 110.5333 112.3282 107.9476 114.4991 111.6366 111.6319 111.1765 107.3729 107.398 107.393 122.8872 111.3293 125.7637 111.523 110.7997 111.1682 107.9738 108.6197 106.569 111.7418 110.2438 112.4968 107.5404 107.7805 106.7846 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 13 10 10 39 39 39 6 6 6 16 16 16 17 17 17 5 5 5 16 16 16 17 17 17 4 4 4 18 18 18 19 19 19 4 4 4 20 20 20 21 21 21 5 5 5 22 22 22 23 23 23 6 6 6 24 24 24 25 25 25 7 7 7 26 26 26 27 27 27 2 2 14 14 15 15 2 2 2 13 13 13 15 15 15 2 2 2 13 13 13 14 14 14 1 1 1 1 1 2 2 2 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 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 10 10 10 13 13 11 11 11 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 8 28 29 3 11 13 14 15 7 18 19 7 18 19 7 18 19 8 20 21 8 20 21 8 20 21 9 22 23 9 22 23 9 22 23 10 24 25 10 24 25 10 24 25 12 26 27 12 26 27 12 26 27 1 28 29 1 28 29 1 28 29 30 31 32 30 31 32 30 31 32 1 3 1 3 1 3 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 -179.765 -58.9367 59.5031 0.9273 179.3927 49.1334 168.3174 -67.8627 -179.9927 58.0379 -58.0087 -57.9526 -179.922 64.0314 57.9908 -63.9787 179.9748 179.9923 57.9817 -58.0326 58.0076 -64.003 179.9827 -58.0432 179.9461 63.9319 179.9942 -58.031 58.0087 -57.9899 63.9849 -179.9754 57.9619 179.9368 -64.0236 -179.9919 58.1564 -58.0527 -58.1256 -179.9772 63.8136 58.1726 -63.6791 -179.8882 -179.9969 58.0301 -58.0166 57.8935 -64.0794 179.8738 -57.8753 -179.8483 64.105 -179.942 63.4461 -63.4736 -57.5457 -174.1576 58.9228 57.596 -59.0159 174.0644 60.0964 -60.0934 -179.9937 -177.8292 61.981 -57.9193 -61.9863 177.8239 57.9235 152.4365 -29.1516 38.3159 -143.2723 -88.8591 89.5528 -167.8249 -47.5172 70.7913 -52.6565 67.6513 -174.0403 70.9334 -168.7589 -50.4504 -174.1397 -54.6087 64.4611 69.776 -170.693 -51.6232 -56.1304 63.4006 -177.5296 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 214 234 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 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= 9591 NPrTT= 47358 LenC2= 7695 LenP2D= 24254. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 1.46D-03 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 214 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00037 0.00240 0.00288 0.00302 0.00311 0.00313 0.00328 0.00396 0.00410 0.00446 0.00667 0.00937 0.02172 0.03412 0.03425 0.03452 0.03486 0.03523 0.03648 0.04101 0.04770 0.04774 0.04785 0.04807 0.04822 0.04876 0.05068 0.05387 0.05483 0.05558 0.05571 0.05603 0.05637 0.05882 0.05953 0.06568 0.07760 0.08198 0.08311 0.08394 0.08410 0.08413 0.08430 0.11205 0.11986 0.12196 0.12255 0.12264 0.12268 0.12282 0.13456 0.14581 0.15379 0.15750 0.15932 0.16000 0.16002 0.16011 0.16029 0.16042 0.16207 0.17281 0.17576 0.21742 0.21890 0.21904 0.21912 0.21918 0.21934 0.23454 0.24806 0.25233 0.26586 0.28191 0.28704 0.28966 0.29012 0.29034 0.29220 0.29574 0.29928 0.30052 0.31517 0.32706 0.32751 0.32831 0.32841 0.32850 0.32858 0.32883 0.32889 0.32904 0.32912 0.32932 0.33056 0.33391 0.33420 0.33661 0.33790 0.33943 0.34025 0.34048 0.34070 0.34136 0.34155 0.34726 0.37416 0.42304 0.50128 0.52049 0.88397 RFO step: Lambda=-1.47224412D-08. 1 2 3 0.00131700 0.00000129 0.00000000 0.00000069 0.00000038 0.00000038 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 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 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 2.83537 2.60470 2.77605 1.88547 2.37961 2.92009 2.92028 2.09741 2.09738 2.92030 2.09799 2.09798 2.92396 2.09731 2.09732 2.92141 2.09808 2.09809 2.88594 2.09182 2.09185 2.91778 2.09621 2.09620 2.08927 2.08918 2.91615 2.92247 2.92311 2.09094 2.09093 2.08915 2.08455 2.08575 2.08500 2.08462 2.08496 2.08589 2.03475 1.87942 1.97582 1.90722 1.90745 1.90725 1.90742 1.85477 1.97583 1.90811 1.90776 1.90702 1.90689 1.85429 1.96474 1.90618 1.90633 1.91304 1.91405 1.85631 1.97761 1.90871 1.90867 1.90549 1.90547 1.85380 1.94853 1.91716 1.91654 1.90682 1.90610 1.86684 1.97106 1.90501 1.90501 1.91244 1.91237 1.85427 1.86831 1.88709 1.88774 1.96307 1.96383 1.89093 1.87988 1.89218 1.89360 1.92478 1.92191 1.94964 1.93682 1.93679 1.94700 1.87771 1.88136 1.88136 2.16263 1.96946 2.15109 1.94024 1.93145 1.89074 1.90656 1.90863 1.88524 1.94012 1.89046 1.93195 1.90867 1.90640 1.88527 3.13902 -1.02525 1.01884 -0.00311 3.13616 0.01098 2.09366 -2.06907 3.14071 1.01040 -1.01259 -1.01252 3.14035 1.11736 1.01037 -1.11994 3.14026 3.13561 1.00649 -1.01705 1.00568 -1.12345 3.13620 -1.01722 3.13684 1.11331 3.13969 -1.01351 1.00975 -1.01258 1.11741 3.14067 1.00932 3.13931 -1.12062 3.13817 1.02012 -1.02830 -1.01978 -3.13783 1.09694 1.01202 -1.10603 3.12874 3.14144 1.00965 -1.01006 1.00966 -1.12213 3.14134 -1.01002 3.14138 1.12166 3.13146 1.06122 -1.08025 -1.02769 -3.09793 1.04378 1.00869 -1.06155 3.08017 1.04358 -1.04321 -3.14140 -3.11199 1.08440 -1.01379 -1.08396 3.11243 1.01424 3.13542 -0.00848 1.07362 -2.07028 -1.08586 2.05342 3.10152 -1.05972 1.00398 -1.12744 0.99450 3.05820 1.01589 3.13784 -1.08165 -3.09712 -0.99978 1.06407 1.13264 -3.05321 -0.98936 -1.01233 1.08501 -3.13433 0.00001 0.00001 0.00002 0.00000 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00003 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00001 0.00001 0.00000 -0.00001 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 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 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 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 0.00002 0.00002 -0.00007 -0.00009 0.00000 -0.00003 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00003 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00005 -0.00019 0.00013 0.00001 0.00002 0.00002 0.00000 0.00003 0.00002 0.00000 0.00001 0.00003 -0.00001 0.00010 -0.00003 -0.00001 0.00002 0.00002 0.00000 0.00001 0.00003 0.00001 -0.00003 -0.00002 0.00001 0.00000 0.00005 0.00003 0.00000 -0.00003 -0.00005 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00005 0.00002 -0.00001 -0.00005 0.00011 -0.00002 0.00001 0.00000 0.00000 0.00000 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0.00001 -0.00003 -0.00098 -0.00102 -0.00098 0.00004 -0.00017 0.00026 0.00024 0.00036 -0.00028 -0.00025 -0.00025 -0.00023 -0.00020 -0.00020 -0.00025 -0.00022 -0.00022 0.00007 0.00003 0.00005 0.00004 0.00000 0.00002 0.00005 0.00000 0.00002 0.00003 0.00001 0.00001 -0.00002 -0.00004 -0.00004 0.00000 -0.00002 -0.00002 0.00010 0.00011 0.00011 0.00011 0.00012 0.00012 0.00012 0.00013 0.00013 -0.00015 -0.00012 -0.00012 -0.00013 -0.00011 -0.00011 -0.00013 -0.00010 -0.00011 0.00030 0.00033 0.00033 0.00032 0.00035 0.00034 0.00032 0.00035 0.00035 0.00006 0.00007 0.00006 0.00004 0.00005 0.00004 0.00005 0.00006 0.00005 0.00025 0.00004 0.00025 0.00004 0.00029 0.00008 -0.00003 0.00001 0.00000 -0.00006 -0.00002 -0.00002 -0.00019 -0.00015 -0.00015 -0.00007 -0.00008 -0.00010 -0.00003 -0.00004 -0.00006 0.00005 0.00004 0.00001 0.00006 0.00006 0.00008 -0.00004 -0.00010 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00010 -0.00025 0.00013 0.00001 0.00001 0.00001 0.00002 0.00001 0.00001 0.00001 0.00000 0.00002 -0.00004 0.00008 -0.00002 -0.00001 0.00000 0.00005 -0.00002 0.00000 0.00002 -0.00001 -0.00001 -0.00003 0.00003 0.00001 0.00004 0.00001 0.00000 0.00002 -0.00007 0.00000 -0.00001 -0.00001 0.00001 -0.00002 0.00002 0.00000 -0.00004 0.00005 -0.00004 -0.00008 0.00013 -0.00002 0.00001 0.00000 0.00000 -0.00002 0.00002 -0.00001 0.00003 -0.00006 0.00004 0.00002 -0.00007 0.00005 0.00001 -0.00011 0.00005 0.00032 -0.00032 0.00005 0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00007 -0.00014 0.00007 0.00010 0.00007 0.00003 -0.00012 -0.00005 -0.00003 0.00006 -0.00007 -0.00002 0.00004 -0.00001 0.00001 -0.00112 -0.00111 -0.00107 -0.00014 -0.00043 0.00204 0.00237 0.00240 -0.00037 -0.00033 -0.00033 -0.00032 -0.00029 -0.00028 -0.00033 -0.00029 -0.00029 0.00019 0.00013 0.00012 0.00018 0.00011 0.00011 0.00016 0.00010 0.00009 -0.00006 -0.00009 -0.00009 -0.00008 -0.00012 -0.00011 -0.00008 -0.00011 -0.00011 0.00059 0.00068 0.00070 0.00064 0.00074 0.00076 0.00062 0.00071 0.00073 -0.00022 -0.00020 -0.00019 -0.00018 -0.00017 -0.00016 -0.00019 -0.00017 -0.00016 0.00106 0.00111 0.00108 0.00104 0.00109 0.00106 0.00104 0.00109 0.00107 0.00015 0.00013 0.00014 0.00014 0.00012 0.00013 0.00013 0.00011 0.00012 -0.00088 -0.00116 -0.00093 -0.00121 -0.00099 -0.00127 -0.00013 -0.00017 -0.00015 0.00000 -0.00004 -0.00002 -0.00015 -0.00019 -0.00017 0.00013 0.00016 0.00011 0.00027 0.00031 0.00026 0.00005 0.00009 0.00004 2.83543 2.60476 2.77612 1.88543 2.37951 2.92010 2.92026 2.09742 2.09738 2.92030 2.09799 2.09800 2.92397 2.09733 2.09731 2.92140 2.09808 2.09810 2.88592 2.09183 2.09185 2.91777 2.09621 2.09621 2.08928 2.08918 2.91625 2.92222 2.92324 2.09095 2.09094 2.08916 2.08456 2.08577 2.08501 2.08463 2.08496 2.08591 2.03471 1.87950 1.97580 1.90721 1.90745 1.90730 1.90740 1.85476 1.97585 1.90810 1.90775 1.90699 1.90692 1.85429 1.96478 1.90618 1.90633 1.91306 1.91398 1.85632 1.97760 1.90870 1.90868 1.90547 1.90549 1.85381 1.94849 1.91720 1.91651 1.90674 1.90623 1.86681 1.97107 1.90501 1.90501 1.91243 1.91238 1.85426 1.86834 1.88703 1.88778 1.96309 1.96376 1.89097 1.87988 1.89207 1.89365 1.92510 1.92158 1.94969 1.93683 1.93681 1.94700 1.87771 1.88135 1.88135 2.16270 1.96932 2.15117 1.94033 1.93152 1.89077 1.90644 1.90858 1.88521 1.94018 1.89038 1.93193 1.90871 1.90638 1.88527 3.13790 -1.02637 1.01777 -0.00324 3.13573 0.01302 2.09603 -2.06667 3.14034 1.01007 -1.01292 -1.01284 3.14007 1.11708 1.01004 -1.12023 3.13997 3.13580 1.00661 -1.01693 1.00585 -1.12333 3.13631 -1.01706 3.13694 1.11340 3.13963 -1.01360 1.00966 -1.01266 1.11730 3.14056 1.00924 3.13920 -1.12073 3.13876 1.02080 -1.02759 -1.01914 -3.13709 1.09770 1.01264 -1.10532 3.12947 3.14122 1.00946 -1.01025 1.00947 -1.12230 3.14118 -1.01021 3.14121 1.12150 3.13252 1.06233 -1.07916 -1.02665 -3.09684 1.04485 1.00973 -1.06046 3.08124 1.04373 -1.04308 -3.14126 -3.11185 1.08452 -1.01366 -1.08383 3.11254 1.01436 3.13454 -0.00964 1.07270 -2.07149 -1.08685 2.05214 3.10139 -1.05989 1.00383 -1.12744 0.99446 3.05818 1.01574 3.13764 -1.08182 -3.09700 -0.99962 1.06418 1.13290 -3.05290 -0.98910 -1.01228 1.08510 -3.13429 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000043 0.000006 0.006082 0.001317 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.213849e-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 1 1 2 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 14 14 14 15 15 15 10 13 11 39 13 5 6 16 17 7 18 19 8 20 21 9 22 23 10 24 25 12 26 27 28 29 13 14 15 30 31 32 33 34 35 36 37 38 1.5004 1.3783 1.469 0.9977 1.2592 1.5452 1.5453 1.1099 1.1099 1.5454 1.1102 1.1102 1.5473 1.1098 1.1099 1.5459 1.1103 1.1103 1.5272 1.1069 1.107 1.544 1.1093 1.1093 1.1056 1.1055 1.5432 1.5465 1.5468 1.1065 1.1065 1.1055 1.1031 1.1037 1.1033 1.1031 1.1033 1.1038 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 11 5 5 5 6 6 16 4 4 4 7 7 18 4 4 4 8 8 20 5 5 5 9 9 22 6 6 6 10 10 24 7 7 7 12 12 26 1 1 1 8 8 28 2 2 2 13 13 14 9 9 9 30 30 31 1 1 3 11 11 11 33 33 34 11 11 11 36 36 37 1 2 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 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 13 39 6 16 17 16 17 17 7 18 19 18 19 19 8 20 21 20 21 21 9 22 23 22 23 23 10 24 25 24 25 25 12 26 27 26 27 27 8 28 29 28 29 29 13 14 15 14 15 15 30 31 32 31 32 32 3 11 11 33 34 35 34 35 35 36 37 38 37 38 38 116.5825 107.6829 113.2059 109.2756 109.2891 109.2776 109.2873 106.2702 113.2067 109.3266 109.3066 109.2642 109.2567 106.2428 112.5716 109.2159 109.2246 109.6091 109.6673 106.359 113.3086 109.3609 109.3587 109.1764 109.1755 106.2152 111.6424 109.8449 109.8099 109.2527 109.2115 106.9618 112.9335 109.1492 109.1489 109.575 109.5705 106.2418 107.0465 108.1223 108.1598 112.4758 112.519 108.3422 107.7089 108.4137 108.4952 110.2817 110.1171 111.7063 110.9715 110.9702 111.5551 107.5849 107.794 107.7941 123.9093 112.8419 123.2486 111.1673 110.6641 108.3314 109.2379 109.3566 108.0161 111.1608 108.3153 110.6924 109.3588 109.2285 108.0179 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 13 10 10 39 39 39 6 6 6 16 16 16 17 17 17 5 5 5 16 16 16 17 17 17 4 4 4 18 18 18 19 19 19 4 4 4 20 20 20 21 21 21 5 5 5 22 22 22 23 23 23 6 6 6 24 24 24 25 25 25 7 7 7 26 26 26 27 27 27 2 2 14 14 15 15 2 2 2 13 13 13 15 15 15 2 2 2 13 13 13 14 14 1 1 1 1 1 2 2 2 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 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 10 10 10 13 13 11 11 11 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 8 28 29 3 11 13 14 15 7 18 19 7 18 19 7 18 19 8 20 21 8 20 21 8 20 21 9 22 23 9 22 23 9 22 23 10 24 25 10 24 25 10 24 25 12 26 27 12 26 27 12 26 27 1 28 29 1 28 29 1 28 29 30 31 32 30 31 32 30 31 32 1 3 1 3 1 3 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 179.8525 -58.7427 58.3753 -0.178 179.6887 0.629 119.9577 -118.5489 179.9495 57.8918 -58.017 -58.0132 179.9291 64.0203 57.89 -64.1676 179.9235 179.6572 57.6674 -58.2727 57.6211 -64.3687 179.6911 -58.2823 179.7279 63.7877 179.8911 -58.0696 57.8545 -58.0164 64.0229 179.947 57.8297 179.869 -64.2069 179.8037 58.4486 -58.917 -58.4293 -179.7845 62.8499 57.9844 -63.3708 179.2636 179.9912 57.8488 -57.8723 57.849 -64.2934 179.9855 -57.87 179.9876 64.2664 179.4195 60.8035 -61.8936 -58.8825 -177.4985 59.8044 57.7937 -60.8223 176.4805 59.793 -59.7716 -179.9889 -178.3039 62.1315 -58.0858 -62.1065 178.3289 58.1115 179.6463 -0.486 61.5141 -118.6182 -62.2154 117.6522 177.704 -60.7175 57.5236 -64.5976 56.9809 175.222 58.2063 179.7848 -61.9741 -177.452 -57.2833 60.9665 64.8952 -174.936 -56.6862 -58.0025 62.1663 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 192.12659999999994 AuxInfo=1/0/N:12,14,15,9,7,5,4,6,8,10,13,11,3,2,1/E:(2,3)/CRV:11.3,13.1/rA:39OOO1CCCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s1s8;s2;s9;s1s3s11;s11;s11;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s12;s14;s14;s14;s15;s15;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.550756 0.000000 2.261001 2.757610 0.000000 4.879143 8.398875 6.584101 0.000000 6.223368 9.724719 7.696193 1.534640 0.000000 3.741912 7.219747 5.176589 1.534595 2.534825 0.000000 7.413783 10.927887 9.067140 2.535119 1.534454 3.899561 0.000000 2.349867 5.879483 4.169242 2.530680 3.896078 1.532851 5.065799 0.000000 8.737528 12.244026 10.225492 3.901346 2.536939 5.071764 1.535268 6.394150 0.000000 1.471979 4.765442 2.704611 3.880428 5.050140 2.515315 6.376720 1.523635 7.587079 0.000000 2.411637 1.429444 2.465230 7.239507 8.622917 6.153425 9.763837 4.730757 11.123808 3.789253 0.000000 9.947860 13.458457 11.570864 5.069344 3.897128 6.394312 2.534231 7.600024 1.527026 8.893363 12.292195 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2.809472 2.181352 4.251948 1.110262 5.268338 2.179487 6.649910 10.013349 2.801262 8.955127 10.164891 9.942009 2.581186 3.131487 3.096478 2.537046 4.443909 4.786601 1.775891 0.000000 2.653058 6.217026 4.647126 2.810143 4.255089 2.186853 5.279818 1.106943 6.690943 2.161577 4.906229 7.816113 3.959944 4.828032 5.289036 3.126733 2.581934 4.453185 4.789644 3.102218 2.544655 5.164143 5.455012 0.000000 2.643275 6.209726 4.647248 2.813296 4.253419 2.186414 5.280755 1.106959 6.688582 2.161059 4.892912 7.815706 3.953583 5.260423 4.819556 2.579564 3.140615 4.791040 4.443416 2.539794 3.102423 5.464743 5.160733 1.779222 0.000000 9.066947 12.646206 10.367615 4.250433 2.808263 5.278526 2.178407 6.682915 1.109267 7.784571 11.494959 2.182234 10.220617 11.598958 11.779562 4.784084 4.443905 2.580655 3.130379 5.452779 5.162925 2.533341 3.093354 6.816965 7.040637 0.000000 9.060695 12.639688 10.367687 4.249420 2.808441 5.278229 2.178399 6.679682 1.109261 7.783299 11.485165 2.182172 10.215860 11.779518 11.571413 4.440811 4.783811 3.133092 2.579129 5.156809 5.460963 3.093349 2.533141 7.039828 6.807664 1.774609 0.000000 2.122627 5.022247 2.716925 4.273704 5.306595 2.834006 6.712186 2.201262 7.850897 1.105595 4.140642 9.224912 2.708574 4.991381 4.500718 4.462709 4.804051 5.486810 5.191555 2.613921 3.158957 7.063586 6.835694 3.102815 2.539710 7.971500 7.770669 0.000000 2.123078 5.019427 2.710320 4.278179 5.317764 2.843272 6.719619 2.201760 7.862979 1.105548 4.143035 9.234099 2.706528 4.515090 4.990670 4.806333 4.460639 5.203811 5.503998 3.177591 2.621632 6.838747 7.068740 2.534450 3.102442 7.784399 7.987296 1.792725 0.000000 10.254099 13.917839 11.929444 5.313314 4.282856 6.719828 2.842232 7.845075 2.197999 9.197745 12.621006 1.106479 11.543260 12.730098 12.548892 5.195737 5.491926 4.814177 4.472057 6.840319 7.071260 3.163237 2.614565 7.975775 7.775263 3.108444 2.548133 9.350755 9.527121 0.000000 10.259480 13.923629 11.929262 5.313946 4.282629 6.719931 2.842042 7.847668 2.197978 9.198687 12.629787 1.106473 11.547338 12.561955 12.742056 5.493590 5.196429 4.472114 4.813072 7.067405 6.842184 2.614193 3.163213 7.778332 7.981085 2.548344 3.108386 9.519219 9.356495 1.785592 0.000000 11.093654 14.742108 12.571108 6.096677 4.780657 7.358959 3.539461 8.660875 2.204644 9.901404 13.513232 1.105528 12.322966 13.614324 13.605594 6.262782 6.263347 4.939291 4.937883 7.459234 7.464646 3.817759 3.817958 8.788197 8.786143 2.530669 2.530759 10.044090 10.055744 1.787211 1.787207 0.000000 2.717366 3.415941 3.976613 6.843467 8.322774 6.014347 9.305090 4.517975 10.757144 4.069476 2.200113 11.811511 2.832845 1.103095 2.810817 6.890438 6.570591 8.499099 8.748679 6.593743 6.250774 9.108510 9.339633 4.084961 4.594421 10.892640 11.086594 4.838124 4.338612 11.880094 11.697941 12.819972 0.000000 3.292312 2.713164 3.461213 7.730460 9.090885 6.672865 10.224005 5.327862 11.581191 4.470368 2.194222 12.747341 2.763693 1.103734 3.520064 7.976786 7.490263 9.076595 9.482390 7.198841 6.648639 10.045491 10.411721 4.965333 5.680710 11.568477 11.887801 5.168844 4.350316 12.938296 12.643499 13.696077 1.799271 0.000000 3.986633 2.651407 4.398979 8.565316 10.027803 7.627441 11.063418 6.138932 12.501779 5.423541 2.163870 13.586434 3.480075 1.103335 2.797697 8.595010 8.346197 10.181337 10.386347 8.095766 7.823459 10.896859 11.086509 5.820823 6.182537 12.623724 12.787786 6.005433 5.614518 13.646429 13.491629 14.587231 1.800268 1.785739 0.000000 2.723369 3.417014 3.970769 6.846813 8.316426 6.010485 9.304722 4.524877 10.749141 4.068755 2.200358 11.808512 2.832440 2.809233 1.103131 6.556424 6.924224 8.755702 8.467747 6.222223 6.601552 9.364445 9.093623 4.632033 4.073694 11.090604 10.863174 4.322427 4.842881 11.683725 11.896550 12.812520 2.609077 3.823972 3.156954 0.000000 3.990144 2.651059 4.391001 8.567809 10.022047 7.623626 11.063055 6.143651 12.494584 5.421760 2.163938 13.583861 3.478162 2.799116 1.103311 8.332556 8.624871 10.393541 10.152318 7.797942 8.102540 11.109833 10.882392 6.213439 5.810131 12.792610 12.595854 5.600663 6.007236 13.477783 13.662754 14.580545 3.161719 3.803163 2.583443 1.800301 0.000000 3.295519 2.717469 3.445449 7.729040 9.074402 6.660316 10.217002 5.331520 11.562016 4.462895 2.194935 12.736231 2.758903 3.520281 1.103806 7.484884 7.999633 9.469009 9.038613 6.615366 7.186802 10.425673 10.034575 5.707209 4.965952 11.872128 11.530605 4.330452 5.158334 12.629334 12.943620 13.677756 3.824448 4.364477 3.803236 1.799254 1.785797 0.000000 3.671045 0.997748 2.083310 8.537494 9.753824 7.175279 11.099541 6.001759 12.335244 4.635659 2.010954 13.664662 2.300921 3.091926 3.083610 8.695848 8.700595 9.798429 9.794998 7.233175 7.233936 11.227370 11.222926 6.222622 6.217832 12.368562 12.364749 4.653210 4.649902 13.802695 13.805991 14.533996 4.003691 3.120738 3.504951 3.997852 3.495602 3.108139 0.000000 2.1873073 0.1159601 0.1135105 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= 186 186 186 186 186 MxSgAt= 39 MxSgA2= 39. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 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= 9591 NPrTT= 47358 LenC2= 7621 LenP2D= 24004. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 1.54D-03 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 185 185 185 185 185 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -695.974974717776 -696.140451778488 -0.165477060712 -696.319508673259 -0.179056894771 -695.299521963815 1.019986709444 -696.321289729855 -1.021767766040 -696.435731404965 -0.114441675109 -696.436817645739 -0.001086240775 -696.437144023524 -0.000326377785 -696.437180100518 -0.000036076994 -696.437020106060 0.000159994458 -696.437019994579 0.000000111481 -696.437020303061 -0.000000308482 -696.437020366841 -0.000000063780 -696.437020387910 -0.000000021069 -696.437020388610 -0.000000000700 -696.437020388653 -0.000000000043 -696.437020388647 0.000000000006 -696.437020389 17 6.935556818070e+02 -3.598064439078e+03 1.221211487794e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153367. IVT= 138616 IEndB= 138616 NGot= 939524096 MDV= 745310930 LenX= 745310930 LenY= 745271285 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.05840475e+00 -3.69657973e-01 -4.84273393e-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 8 8 8 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 0.001956834 -0.014545193 0.001484925 -0.026064717 0.007682094 0.012412480 -0.016541841 0.066414322 -0.009711423 0.000380324 0.005700569 -0.000693787 -0.000425403 -0.005925885 0.000839513 -0.000246452 -0.003826074 0.000595813 0.001712525 0.005613177 -0.000722307 0.001190499 0.003893269 -0.000261431 0.000952859 -0.000427940 0.000121105 0.001216784 -0.008019781 0.000621446 0.010499385 0.008763872 0.000527976 0.006141935 0.001616937 -0.000186324 0.002159184 -0.060159738 0.008328424 0.006622672 -0.010180010 0.005246711 -0.000470799 -0.010138952 -0.009549498 -0.000142680 -0.000007327 -0.001901208 -0.000149761 0.000447672 0.001781438 0.000006528 0.000140338 0.001951844 0.000012592 -0.000280790 -0.001980262 0.000351596 -0.000323616 -0.001494682 0.000354831 -0.000061584 0.001462099 -0.000044782 0.000217969 0.002167790 -0.000049824 -0.000295559 -0.002189147 -0.000321031 0.003133521 0.000311245 -0.000309848 0.002864960 -0.001252066 -0.000853144 0.000139627 0.001171460 -0.000854119 -0.000122486 -0.001215425 0.003495318 0.003018483 -0.000742285 0.003347691 0.002751956 -0.000225218 -0.000854258 -0.004350553 -0.005207302 -0.000901327 -0.002973785 0.006103353 0.006488187 0.002670493 -0.000293871 0.001569163 -0.001183766 -0.001658094 0.000326651 0.003561966 0.000501375 -0.004406786 -0.001721292 -0.002683080 0.004646172 -0.002376359 -0.001632102 -0.002746153 -0.001974424 0.003097013 0.000063670 0.006448903 -0.002080808 0.001887523 0.003814985 -0.003045688 0.066414322 0.009604450 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -696.448372345985 -696.448395281431 -0.000022935446 -696.448395246644 0.000000034787 -696.448395347887 -0.000000101243 -696.448395472335 -0.000000124447 -696.448395481015 -0.000000008680 -696.448395481260 -0.000000000245 -696.448395481255 0.000000000005 -696.448395481 8 6.928855263085e+02 -3.570601099613e+03 1.207780689863e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153367. IVT= 138616 IEndB= 138616 NGot= 939524096 MDV= 745310930 LenX= 745310930 LenY= 745271285 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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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 H 1S 2S 17 H 1S 2S 18 H 1S 2S 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 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 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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|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 1.13240 0.85927 0.95107 0.89700 0.97847 1.18824 1.25174 0.14736 0.39175 0.45653 1.13235 0.85945 0.94315 0.92473 1.07659 1.00909 1.35351 0.39401 0.24286 0.54108 1.13254 0.85917 0.97428 0.86450 1.29473 1.05532 1.02514 0.45165 0.21447 0.38885 1.17431 0.81422 0.72370 0.62030 0.85715 0.87741 0.91735 0.04638 0.14011 0.20734 1.17431 0.81422 0.72374 0.61905 0.85847 0.87818 0.91529 0.04663 0.14200 0.20008 1.17430 0.81424 0.72271 0.62294 0.85335 0.88108 0.91940 0.05465 0.14019 0.19548 1.17432 0.81424 0.72489 0.61218 0.85826 0.87677 0.91455 0.03939 0.13893 0.19910 1.17427 0.81421 0.72443 0.61827 0.85362 0.88316 0.93388 0.05255 0.12802 0.20994 1.17431 0.81428 0.72445 0.60744 0.85261 0.87946 0.91689 0.04997 0.13927 0.19789 1.17445 0.81411 0.74899 0.62948 0.73668 0.85750 0.97808 0.01833 0.09977 0.21976 1.17449 0.81389 0.74620 0.48697 0.74675 0.84439 0.90985 0.03742 -0.02047 0.07137 1.17426 0.81436 0.72493 0.68451 0.88632 0.89650 0.91618 0.17274 0.19328 0.23222 1.17465 0.81386 0.80772 0.26404 0.84979 0.87344 0.70959 0.09867 0.05516 0.17676 1.17425 0.81431 0.72873 0.68272 0.93785 0.89837 0.87379 0.22239 0.18998 0.15481 1.17425 0.81431 0.72876 0.68263 0.93793 0.90529 0.86654 0.22326 0.19886 0.14551 0.51355 0.29117 0.51355 0.29088 0.51348 0.29545 0.51348 0.29560 0.51326 0.29047 0.51325 0.29034 0.51347 0.29778 0.51347 0.29787 0.51196 0.27393 0.51188 0.27413 0.51412 0.29043 0.51413 0.29043 0.51277 0.25745 0.51272 0.25691 0.51090 0.27915 0.51090 0.27914 0.51131 0.27224 0.50845 0.27168 0.50978 0.26495 0.50803 0.25583 0.50846 0.27175 0.50801 0.25536 0.50981 0.26528 0.47223 0.16581 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 O O O 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 -0.253811 -0.476826 -0.260654 -0.378278 -0.371959 -0.378337 -0.352630 -0.392346 -0.356583 -0.277153 0.189134 -0.695311 0.176301 -0.677198 -0.677339 0.195280 0.195570 0.191063 0.190923 0.196272 0.196407 0.188755 0.188665 0.214108 0.213996 0.195449 0.195441 0.229782 0.230374 0.209947 0.209955 0.216442 0.219874 0.225269 0.236139 0.219786 0.236627 0.224905 0.361964 0.00000 1.57514852e+00 -3.96817286e-01 -6.61481670e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.0036 -1.0086 -0.0168 4.1288 -117.0976 -96.4652 -91.7634 6.1018 -0.0096 -0.0529 -15.3222 5.3102 10.0120 6.1018 -0.0096 -0.0529 102.8564 7.5126 7.2596 -20.2254 -10.1328 3.2978 -19.4044 6.8445 2.0152 -0.1930 -12897.6503 -577.0477 -314.5873 39.9783 -58.1579 -35.6694 -5.0898 -48.4134 -5.0128 -2005.0975 -1967.4057 -139.9457 0.2395 -14.3831 -28.9035 0 -696.4483955 8.382E-9 1.308E-5 -11.3916992,3.9480122,7.443687,4.5365567,-0.0071255,-0.0393103 C01 [X(C12H24O3)] 1.5751485 -0.3968173 -0.0066148 @ -0.000002999 -0.000030446 -0.000011514 -0.000014994 0.000012221 -0.000001420 0.000003882 -0.000043892 -0.000003242 -0.000004734 0.000004126 -0.000001340 0.000002601 -0.000000962 0.000000630 0.000003044 -0.000004745 0.000002253 -0.000000604 0.000003665 0.000003178 -0.000001431 0.000003883 0.000002890 0.000002521 -0.000002375 -0.000000062 0.000003973 0.000011661 0.000009698 -0.000011316 -0.000058373 0.000040737 -0.000006751 0.000005068 0.000004308 0.000004513 0.000087856 0.000003552 0.000000967 0.000027692 -0.000035511 0.000019011 -0.000001168 -0.000004884 0.000002305 -0.000002341 -0.000001553 -0.000000082 0.000001379 0.000000437 -0.000000577 0.000000261 -0.000000324 -0.000000805 0.000001840 -0.000004575 0.000001216 0.000004263 -0.000004202 -0.000002672 -0.000002011 -0.000000321 0.000001280 0.000001805 0.000002025 -0.000000841 -0.000001817 -0.000001020 -0.000008042 -0.000001667 0.000000141 0.000009174 -0.000001156 0.000001018 0.000000554 0.000002303 0.000000031 -0.000001884 0.000001467 -0.000002814 -0.000000996 -0.000007002 -0.000008641 0.000004518 0.000002739 -0.000003147 0.000000782 -0.000001529 -0.000002168 0.000001125 -0.000000927 0.000004483 0.000002813 0.000003420 0.000001487 0.000002485 -0.000007814 0.000006813 0.000002182 -0.000003686 0.000005846 -0.000001957 -0.000000368 0.000003667 0.000001988 -0.000004218 -0.000000347 -0.000003542 -0.000001679 0.000001087 -0.000002436 0.000000421 -0.000001759 -0.000004272 0.000002105 -0.000005436 192.12659999999994 AuxInfo=1/0/N:12,14,15,9,7,5,4,6,8,10,13,11,3,2,1/E:(2,3)/CRV:11.3,13.1/rA:39OOO1CCCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s1s8;s2;s9;s1s3s11;s11;s11;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s12;s14;s14;s14;s15;s15;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000249574 EM64L-G09RevD.01 3-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C12H24O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 192.12659999999994 0 1 AuxInfo=1/0/N:12,14,15,9,7,5,4,6,8,10,13,11,3,2,1/E:(2,3)/CRV:11.3,13.1/rA:39OOO1CCCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s1s8;s2;s9;s1s3s11;s11;s11;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s12;s14;s14;s14;s15;s15;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14176.inp" -scrdir="/scratch/" chk=000249574-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000249574 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 16 16 16 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 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 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 (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| 0.000094 0.000015 0.059732 0.022652 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.268804e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 973.4864598591 198 456 198 60 60 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 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 0 192.12659999999994 AuxInfo=1/0/N:12,14,15,9,7,5,4,6,8,10,13,11,3,2,1/E:(2,3)/CRV:11.3,13.1/rA:39OOO1CCCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s1s8;s2;s9;s1s3s11;s11;s11;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s12;s14;s14;s14;s15;s15;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.674646 0.000000 2.328539 2.702715 0.000000 5.006638 8.672340 6.684602 0.000000 6.365850 9.983074 7.796650 1.545247 0.000000 3.833023 7.410692 5.240950 1.545348 2.580265 0.000000 7.586623 11.252179 9.201222 2.580285 1.545358 3.962837 0.000000 2.434531 6.101141 4.258555 2.572509 3.958409 1.547292 5.152766 0.000000 8.927786 12.560693 10.366795 3.964356 2.582377 5.162641 1.545941 6.502561 0.000000 1.500415 4.882433 2.768216 3.925869 5.123757 2.543496 6.469489 1.527174 7.706130 0.000000 2.435685 1.469019 2.469380 7.417899 8.799904 6.266238 9.992820 4.854672 11.356429 3.828255 0.000000 10.162056 13.827689 11.742354 5.155961 3.960420 6.503282 2.575686 7.728409 1.544021 9.030235 12.564898 0.000000 1.378347 2.432794 1.259235 6.276084 7.555958 4.980245 8.850840 3.718794 10.136025 2.449891 1.543163 11.423886 0.000000 2.965587 2.446412 3.513917 7.574870 9.009435 6.580951 10.094314 5.121100 11.506018 4.359591 1.546503 12.632898 2.535255 0.000000 2.969259 2.447944 3.505275 7.576048 9.001694 6.575408 10.092221 5.125261 11.496755 4.356748 1.546843 12.628409 2.532995 2.560058 0.000000 5.111744 8.752696 6.944229 1.109903 2.179910 2.180024 2.809237 2.795398 4.251476 4.214775 7.444613 5.272834 6.420955 7.668401 7.373864 0.000000 5.121072 8.760885 6.943914 1.109886 2.180073 2.180138 2.808477 2.800777 4.252187 4.216299 7.457952 5.272855 6.427397 7.385455 7.694398 1.775948 0.000000 6.562272 10.092849 7.800493 2.180796 1.110206 2.809186 2.180086 4.251345 2.811607 5.244095 8.980354 4.250095 7.671696 9.129847 9.362645 3.095889 2.536490 0.000000 6.555399 10.086310 7.801740 2.180536 1.110205 2.809852 2.179986 4.248073 2.810025 5.243605 8.969646 4.249096 7.666918 9.360375 9.101192 2.534996 3.095814 1.776127 0.000000 4.142683 7.551680 5.249910 2.179183 2.805569 1.109848 4.248377 2.185980 5.277118 2.778375 6.505263 6.680548 5.149249 7.056227 6.714737 2.535946 3.094725 3.127930 2.577680 0.000000 4.147737 7.555336 5.245492 2.179299 2.810455 1.109852 4.251141 2.186733 5.282800 2.775758 6.513960 6.684664 5.151632 6.740202 7.058538 3.094733 2.532264 2.582275 3.136964 1.776907 0.000000 7.664775 11.322615 9.393044 2.811190 2.181376 4.252574 1.110257 5.272639 2.179494 6.651644 10.024776 2.801108 8.960780 9.955089 10.183844 3.135605 2.582237 2.535939 3.096421 4.784702 4.443602 0.000000 7.657174 11.315117 9.392859 2.809473 2.181352 4.251948 1.110262 5.268338 2.179487 6.649910 10.013350 2.801262 8.955127 10.164891 9.942010 2.581186 3.131487 3.096477 2.537045 4.443909 4.786601 1.775892 0.000000 2.653058 6.217026 4.647125 2.810143 4.255090 2.186853 5.279819 1.106944 6.690944 2.161577 4.906229 7.816113 3.959944 4.828031 5.289036 3.126733 2.581934 4.453185 4.789644 3.102219 2.544656 5.164144 5.455012 0.000000 2.643275 6.209726 4.647248 2.813296 4.253420 2.186414 5.280755 1.106959 6.688582 2.161058 4.892912 7.815705 3.953583 5.260423 4.819556 2.579564 3.140615 4.791040 4.443416 2.539795 3.102423 5.464743 5.160733 1.779222 0.000000 9.066946 12.646206 10.367615 4.250433 2.808262 5.278526 2.178406 6.682915 1.109266 7.784571 11.494959 2.182234 10.220617 11.598957 11.779562 4.784083 4.443905 2.580655 3.130379 5.452778 5.162925 2.533341 3.093353 6.816965 7.040636 0.000000 9.060695 12.639687 10.367687 4.249420 2.808440 5.278229 2.178398 6.679682 1.109261 7.783298 11.485166 2.182172 10.215861 11.779518 11.571413 4.440811 4.783811 3.133092 2.579129 5.156809 5.460963 3.093349 2.533140 7.039829 6.807663 1.774608 0.000000 2.122626 5.022247 2.716924 4.273704 5.306596 2.834006 6.712186 2.201262 7.850897 1.105594 4.140642 9.224912 2.708574 4.991380 4.500718 4.462709 4.804051 5.486811 5.191555 2.613922 3.158957 7.063587 6.835694 3.102815 2.539710 7.971500 7.770669 0.000000 2.123078 5.019427 2.710320 4.278178 5.317764 2.843271 6.719619 2.201760 7.862979 1.105548 4.143035 9.234098 2.706528 4.515090 4.990671 4.806332 4.460639 5.203810 5.503998 3.177591 2.621631 6.838747 7.068740 2.534450 3.102442 7.784398 7.987296 1.792725 0.000000 10.254099 13.917839 11.929444 5.313314 4.282856 6.719829 2.842232 7.845076 2.197999 9.197745 12.621007 1.106478 11.543260 12.730098 12.548892 5.195738 5.491927 4.814177 4.472057 6.840319 7.071261 3.163238 2.614565 7.975776 7.775264 3.108444 2.548133 9.350755 9.527121 0.000000 10.259480 13.923629 11.929262 5.313946 4.282629 6.719931 2.842042 7.847667 2.197978 9.198687 12.629788 1.106473 11.547338 12.561955 12.742056 5.493590 5.196429 4.472114 4.813072 7.067405 6.842184 2.614193 3.163213 7.778332 7.981085 2.548344 3.108386 9.519219 9.356494 1.785592 0.000000 11.093654 14.742108 12.571108 6.096677 4.780657 7.358960 3.539461 8.660875 2.204644 9.901404 13.513232 1.105528 12.322966 13.614324 13.605594 6.262783 6.263347 4.939291 4.937884 7.459234 7.464646 3.817759 3.817958 8.788197 8.786143 2.530669 2.530759 10.044090 10.055744 1.787210 1.787207 0.000000 2.717367 3.415941 3.976613 6.843467 8.322774 6.014347 9.305091 4.517976 10.757144 4.069476 2.200113 11.811511 2.832845 1.103095 2.810817 6.890437 6.570591 8.499099 8.748679 6.593743 6.250774 9.108510 9.339634 4.084960 4.594421 10.892639 11.086594 4.838124 4.338612 11.880094 11.697941 12.819972 0.000000 3.292313 2.713164 3.461214 7.730460 9.090885 6.672865 10.224005 5.327863 11.581191 4.470368 2.194223 12.747342 2.763694 1.103734 3.520065 7.976786 7.490263 9.076595 9.482391 7.198842 6.648639 10.045491 10.411722 4.965333 5.680711 11.568477 11.887801 5.168844 4.350316 12.938297 12.643499 13.696078 1.799271 0.000000 3.986633 2.651407 4.398979 8.565316 10.027804 7.627441 11.063419 6.138933 12.501780 5.423542 2.163870 13.586435 3.480075 1.103335 2.797698 8.595010 8.346198 10.181337 10.386347 8.095767 7.823459 10.896860 11.086510 5.820823 6.182538 12.623724 12.787787 6.005433 5.614518 13.646430 13.491629 14.587231 1.800268 1.785739 0.000000 2.723369 3.417014 3.970769 6.846813 8.316427 6.010484 9.304723 4.524877 10.749142 4.068755 2.200358 11.808512 2.832440 2.809234 1.103131 6.556424 6.924224 8.755702 8.467747 6.222224 6.601552 9.364445 9.093623 4.632033 4.073694 11.090604 10.863174 4.322427 4.842882 11.683726 11.896550 12.812520 2.609078 3.823973 3.156955 0.000000 3.990144 2.651060 4.391001 8.567809 10.022048 7.623625 11.063055 6.143652 12.494584 5.421760 2.163938 13.583861 3.478162 2.799116 1.103310 8.332555 8.624871 10.393541 10.152318 7.797943 8.102540 11.109833 10.882392 6.213438 5.810131 12.792609 12.595854 5.600663 6.007236 13.477783 13.662754 14.580544 3.161719 3.803163 2.583443 1.800301 0.000000 3.295520 2.717468 3.445449 7.729040 9.074403 6.660316 10.217003 5.331521 11.562017 4.462895 2.194935 12.736231 2.758903 3.520282 1.103807 7.484884 7.999633 9.469010 9.038613 6.615367 7.186802 10.425674 10.034576 5.707209 4.965953 11.872128 11.530605 4.330452 5.158335 12.629335 12.943621 13.677757 3.824449 4.364477 3.803237 1.799255 1.785798 0.000000 3.671045 0.997747 2.083311 8.537494 9.753824 7.175279 11.099541 6.001759 12.335244 4.635660 2.010953 13.664662 2.300920 3.091926 3.083610 8.695848 8.700595 9.798429 9.794998 7.233175 7.233936 11.227370 11.222926 6.222622 6.217832 12.368562 12.364749 4.653209 4.649903 13.802696 13.805991 14.533996 4.003690 3.120739 3.504951 3.997852 3.495602 3.108138 0.000000 C12H24O3 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 0 192.12659999999994 AuxInfo=1/0/N:12,14,15,9,7,5,4,6,8,10,13,11,3,2,1/E:(2,3)/CRV:11.3,13.1/rA:39OOO1CCCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s1s8;s2;s9;s1s3s11;s11;s11;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s12;s14;s14;s14;s15;s15;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.1873068 0.1159601 0.1135105 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= 9591 NPrTT= 47358 LenC2= 7621 LenP2D= 24004. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 1.54D-03 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 185 185 185 185 185 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -695.999000121910 -696.154469468189 -0.155469346279 -696.289834637118 -0.135365168929 -695.139984060280 1.149850576838 -696.322800269076 -1.182816208795 -696.443941613263 -0.121141344188 -696.447341160932 -0.003399547669 -696.448102221106 -0.000761060174 -696.448176404410 -0.000074183304 -696.448389623802 -0.000213219392 -696.448388980629 0.000000643173 -696.448389874764 -0.000000894135 -696.448389916728 -0.000000041964 -696.448389934653 -0.000000017925 -696.448389936797 -0.000000002145 -696.448389936820 -0.000000000023 -696.448389936825 -0.000000000005 -696.448389937 17 6.928855408662e+02 -3.570601027660e+03 1.207780636998e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=198153703. IVT= 138952 IEndB= 138952 NGot= 939524096 MDV= 745310594 LenX= 745310594 LenY= 745270949 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= 19701 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 939523504 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=198026155. 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 8.28D-15 1.00D-09 XBig12= 1.36D+02 3.89D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 8.28D-15 1.00D-09 XBig12= 4.48D+01 1.78D+00. 117 vectors produced by pass 2 Test12= 8.28D-15 1.00D-09 XBig12= 3.82D-02 2.38D-02. 116 vectors produced by pass 3 Test12= 8.28D-15 1.00D-09 XBig12= 2.02D-05 4.29D-04. 49 vectors produced by pass 4 Test12= 8.28D-15 1.00D-09 XBig12= 1.41D-09 3.81D-06. 4 vectors produced by pass 5 Test12= 8.28D-15 1.00D-09 XBig12= 5.48D-14 3.04D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 520 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 143.05 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 185.807 0.876 129.986 0.018 0.027 113.344 229.043 8.991 231.840 0.042 -0.100 186.454 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1787.200S Sat Feb 3 08:52:11 2018 -18.81861 -18.77499 -18.74655 -10.03499 -9.97448 -9.96302 -9.90672 -9.90305 -9.89576 -9.89165 -9.89022 -9.88913 -9.88771 -9.88754 -9.88103 -1.02217 -0.94716 -0.91622 -0.74492 -0.72541 -0.71176 -0.68415 -0.64315 -0.62503 -0.59874 -0.56355 -0.53988 -0.52538 -0.51395 -0.50391 -0.47761 -0.45286 -0.42836 -0.42455 -0.41033 -0.39841 -0.39266 -0.38727 -0.38006 -0.36810 -0.36204 -0.35203 -0.34907 -0.33923 -0.33572 -0.33170 -0.32316 -0.32284 -0.31222 -0.30672 -0.29905 -0.29882 -0.28466 -0.28358 -0.27771 -0.27622 -0.26878 -0.26875 -0.24122 -0.21148 -0.05597 0.03394 0.06208 0.07543 0.08090 0.08686 0.09749 0.11039 0.11452 0.11868 0.12338 0.12942 0.13162 0.13381 0.14456 0.14847 0.14985 0.15441 0.15636 0.15780 0.17312 0.17452 0.17471 0.17611 0.18310 0.18964 0.19136 0.19283 0.20126 0.20551 0.20842 0.21502 0.21667 0.22431 0.23448 0.23701 0.24292 0.24706 0.26033 0.26271 0.26667 0.26973 0.27750 0.29452 0.29801 0.30346 0.30495 0.31311 0.32129 0.32237 0.33274 0.34309 0.35730 0.36391 0.36430 0.36682 0.38421 0.38712 0.41139 0.43038 0.43447 0.44253 0.44968 0.46105 0.47176 0.47520 0.48237 0.49097 0.49489 0.51675 0.52436 0.55678 0.57230 0.59005 0.62747 0.63627 0.70823 0.73889 0.74272 0.78147 0.80257 0.83117 0.84274 0.85026 0.87048 0.90234 0.91351 0.94160 0.94486 0.95780 0.96147 0.96902 0.97320 0.97361 1.00329 1.00601 1.01148 1.03933 1.03997 1.06842 1.08248 1.08859 1.09742 1.10105 1.12299 1.12649 1.13949 1.14541 1.15689 1.15980 1.16312 1.18172 1.19605 1.22108 1.22917 1.26538 1.30156 1.32566 1.41189 1.52213 1.62197 1.74600 1.75737 22.38913 22.47096 22.52800 22.56987 22.57571 22.60752 22.61774 22.63760 22.64254 22.65959 22.67297 22.68289 41.49041 41.52856 41.55469 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 O O O 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 -0.253805 -0.476836 -0.260652 -0.378274 -0.371959 -0.378336 -0.352625 -0.392343 -0.356582 -0.277147 0.189184 -0.695314 0.176270 -0.677201 -0.677325 0.195282 0.195566 0.191065 0.190919 0.196270 0.196409 0.188750 0.188665 0.214107 0.213993 0.195451 0.195438 0.229784 0.230366 0.209949 0.209956 0.216443 0.219874 0.225274 0.236134 0.219775 0.236622 0.224889 0.361963 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 O O O C C C C C C C C C C C C -0.253805 -0.114873 -0.260652 0.012574 0.010024 0.014343 0.024791 0.035756 0.034307 0.183004 0.189184 -0.058966 0.176270 0.004082 0.003962 0.00000 -1.57165011e+00 -4.10500702e-01 7.04119541e-03 1.85807247e+02 8.76390988e-01 1.29985931e+02 1.77502969e-02 2.70161114e-02 1.13344037e+02 -0.9740 -0.0004 0.0004 0.0012 3.9192 10.2171 20.6491 27.5544 33.7074 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.2304 27.1752 33.6826 46.1219 51.8930 86.4140 88.9848 100.7992 127.1216 146.7830 152.6660 155.0480 176.5241 193.8508 230.2378 240.5680 241.1537 258.8525 316.1277 328.7685 330.2160 346.2912 382.1019 430.0853 438.4514 474.3432 523.7726 585.2478 718.4820 723.0649 731.0413 753.7265 783.8273 793.1712 859.6836 862.0660 888.4462 908.1982 930.4433 937.9149 941.9351 995.0344 1001.5749 1010.7468 1021.8747 1047.3220 1076.9185 1079.4682 1087.7781 1125.6305 1129.3653 1148.8971 1152.2447 1181.8575 1188.3416 1208.2846 1221.3062 1223.5025 1258.8231 1264.3236 1277.6838 1284.1302 1296.2313 1298.3489 1303.2579 1336.6194 1352.8512 1356.1937 1358.7669 1370.6163 1373.9185 1391.3692 1392.5953 1450.0419 1461.0967 1462.6035 1463.7590 1468.0426 1469.4591 1471.9064 1474.9394 1477.7728 1481.0226 1483.6501 1487.2792 1490.5105 1599.6420 2952.1536 2954.0611 2957.6835 2964.4864 2969.7265 2972.9203 2986.8055 2991.7671 2995.1708 2995.9601 2998.4011 3006.0589 3007.2014 3023.6081 3038.2746 3049.8326 3069.3896 3071.8060 3080.7124 3098.1622 3102.1582 3105.7293 3112.4160 3457.2186 4.3479 4.5362 4.2509 1.9952 3.1075 1.7054 3.5505 2.8869 1.7930 2.3855 4.0069 1.9670 4.2551 1.0509 1.1294 1.4485 2.5626 2.1817 2.8770 3.7213 1.5710 4.3832 3.3525 1.9473 3.0725 3.2109 4.2472 3.7788 6.2864 1.0653 1.0805 1.1096 6.8127 1.1632 1.2085 4.1315 1.9607 4.3569 1.5015 1.1976 2.3873 4.5003 1.3071 1.1154 3.6281 3.2133 2.4525 2.2569 2.3277 2.8142 3.0936 1.4357 1.7280 3.8229 1.6874 3.1939 1.2858 1.3866 1.2470 1.2970 1.1125 1.0572 1.1150 1.0984 1.3222 1.3942 1.5192 1.6331 1.6302 1.2008 1.5288 1.2178 1.2601 1.0495 1.0460 1.0734 1.0738 1.0688 1.0821 1.0805 1.0785 1.0421 1.0803 1.0607 1.0883 1.0977 10.4023 1.0589 1.0589 1.0592 1.0592 1.0587 1.0365 1.0970 1.0598 1.0992 1.0340 1.0346 1.0567 1.1022 1.1041 1.1044 1.1044 1.1007 1.0993 1.1085 1.1010 1.1001 1.1013 1.1006 1.0650 0.0010 0.0020 0.0028 0.0025 0.0049 0.0075 0.0166 0.0173 0.0171 0.0303 0.0550 0.0279 0.0781 0.0233 0.0353 0.0494 0.0878 0.0861 0.1694 0.2370 0.1009 0.3097 0.2884 0.2122 0.3480 0.4257 0.6865 0.7626 1.9120 0.3282 0.3402 0.3714 2.4661 0.4312 0.5262 1.8090 0.9119 2.1173 0.7659 0.6207 1.2480 2.6252 0.7726 0.6714 2.2321 2.0766 1.6758 1.5495 1.6228 2.1009 2.3248 1.1166 1.3517 3.1461 1.4040 2.7473 1.1300 1.2229 1.1643 1.2215 1.0701 1.0272 1.1038 1.0909 1.3231 1.4676 1.6381 1.7697 1.7733 1.3290 1.7002 1.3890 1.4398 1.3002 1.3157 1.3529 1.3555 1.3571 1.3767 1.3792 1.3823 1.3409 1.3961 1.3757 1.4184 1.4369 15.6829 5.4375 5.4442 5.4592 5.4842 5.5014 5.3976 5.7657 5.5888 5.8100 5.4683 5.4805 5.6259 5.8724 5.9472 6.0066 6.0523 6.1097 6.1115 6.1985 6.2265 6.2373 6.2585 6.2816 7.4999 0.6841 5.6310 0.4233 0.1953 0.2113 0.0422 0.2370 0.6245 1.3446 0.9044 0.4477 0.9920 0.9639 1.0127 0.0018 0.5910 2.0514 1.7971 7.5332 4.0595 102.0836 20.8631 16.2470 5.2536 0.4231 2.7382 0.3327 11.7702 6.9321 15.7051 0.1955 3.7263 1.1334 0.2934 0.4452 16.3804 3.6538 28.1107 0.4735 0.9068 53.9529 0.6972 0.0351 0.0476 4.1200 0.2263 0.3838 7.0863 38.6028 71.5074 176.3577 0.9997 290.9883 18.1427 0.6120 109.9874 13.5374 0.2853 0.0012 3.6473 0.2202 0.5499 0.1000 0.0663 1.5097 1.6767 11.7156 13.1053 2.9727 19.2754 19.1363 10.6745 11.0494 4.2828 3.6495 0.0183 0.0369 0.3824 0.0220 10.5932 4.2198 12.5442 0.9080 25.4952 1.9956 34.4476 178.5062 0.1186 1.4941 0.5552 15.5195 152.3255 36.2764 0.0481 21.4661 0.3918 20.7083 9.5150 32.9647 1.1303 0.0002 77.1673 52.4433 92.7006 53.7417 65.6706 17.4975 31.6536 1.0118 42.5252 39.3348 8 8 8 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 0.00 0.00 -0.16 0.00 0.00 0.21 0.00 0.00 0.08 0.00 0.00 -0.11 0.00 0.00 -0.03 0.00 0.00 -0.15 0.00 0.00 0.03 0.00 0.00 -0.18 0.00 0.00 0.14 0.00 0.00 -0.20 0.00 0.00 0.07 0.00 0.00 0.20 0.00 0.00 -0.01 0.12 0.04 0.03 -0.12 -0.05 0.04 0.04 -0.01 -0.11 -0.04 0.01 -0.11 -0.05 0.01 -0.02 0.05 0.00 -0.03 0.02 0.01 -0.16 -0.02 -0.01 -0.16 -0.06 0.02 0.02 0.06 -0.02 0.02 -0.02 0.00 -0.17 0.02 0.01 -0.17 -0.06 0.02 0.15 0.06 -0.02 0.15 -0.01 0.03 -0.22 0.01 -0.03 -0.22 0.06 -0.02 0.18 -0.06 0.02 0.19 0.00 0.00 0.28 0.11 0.05 -0.07 0.21 0.07 0.06 0.11 0.04 0.10 -0.12 -0.05 -0.07 -0.12 -0.04 0.10 -0.21 -0.08 0.06 0.00 0.00 0.24 0.00 -0.01 0.13 0.00 0.01 0.25 -0.01 0.00 -0.29 0.00 -0.01 0.08 0.00 0.00 0.00 0.00 -0.01 0.02 0.00 0.00 0.04 0.00 -0.01 0.11 0.00 0.01 -0.05 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.02 -0.02 0.00 0.00 -0.04 0.09 0.15 -0.10 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