Gaussian 09 GINC-KIMIK2034 CBGUSER 000126233 EM64L-G09RevD.01 1-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 220.1366999999999 0 1 AuxInfo=1/0/N:17,15,16,13,14,7,10,11,6,5,12,8,9,4,3,1,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,11.3,14.1/rA:31OOOO1CCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s2;s1;s5s6;s3s5;s1s8;s6;s9;s2s4s10;s11;s11;s13;s14;s15s16;s5;s6;s7;s7;s8;s9;s10;s10;s3;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26782.inp" -scrdir="/scratch/" chk=000126233.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000126233 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 16 16 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 (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 1 1 2 2 3 3 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 10 11 11 13 13 14 14 15 15 16 16 17 6 9 5 12 8 26 12 7 8 18 7 10 19 20 21 9 22 11 23 12 24 25 13 14 15 27 16 28 17 29 17 30 31 1.4347 1.4338 1.4479 1.3554 1.4302 0.9722 1.2298 1.5178 1.5349 1.0958 1.5145 1.5251 1.0958 1.0955 1.0961 1.5419 1.0969 1.4926 1.0963 1.5154 1.0957 1.097 1.3943 1.3943 1.3949 1.0866 1.3949 1.0868 1.3948 1.0861 1.3948 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 5 8 2 2 2 7 7 8 1 1 1 7 7 10 5 5 5 6 6 20 3 3 3 5 5 9 1 1 1 8 8 11 6 6 6 12 12 24 9 9 13 2 2 4 11 11 15 11 11 16 13 13 17 14 14 17 15 15 16 1 2 3 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 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 9 12 26 7 8 18 8 18 18 7 10 19 10 19 19 6 20 21 20 21 21 5 9 22 9 22 22 8 11 23 11 23 23 12 24 25 24 25 25 13 14 14 4 10 10 15 27 27 16 28 28 17 29 29 17 30 30 16 31 31 115.4234 123.3184 107.6961 110.2233 109.3672 107.0922 111.3646 108.8271 109.8695 110.6924 112.5648 105.6129 109.9292 109.34 108.5566 106.014 110.4884 110.8625 110.7079 110.3846 108.3909 108.0547 109.2665 107.9544 111.2941 110.185 109.9999 111.3315 107.6518 107.2008 112.4097 109.9906 108.0543 116.0841 109.8817 108.4897 107.7984 105.6113 108.7114 119.9627 119.9621 120.0752 120.9862 118.2999 120.6742 119.9672 121.7009 118.3275 119.9615 120.7575 119.2808 119.9915 120.0249 119.9834 119.9988 120.0036 119.9976 120.0057 119.9965 119.9977 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 6 6 6 12 12 12 5 5 26 26 26 2 2 2 8 8 8 18 18 18 2 2 2 7 7 7 18 18 18 1 1 1 10 10 10 19 19 19 1 1 1 7 7 7 19 19 19 3 3 3 5 5 5 22 22 22 1 1 8 8 23 23 6 6 24 24 25 25 9 9 14 14 9 9 13 13 11 11 27 27 11 11 28 28 13 13 29 29 14 14 30 30 1 1 1 1 1 1 2 2 2 2 2 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 6 6 6 9 9 9 5 5 5 12 12 8 8 8 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 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 7 10 19 8 11 23 7 8 18 4 10 5 9 22 6 20 21 6 20 21 6 20 21 3 9 22 3 9 22 3 9 22 5 20 21 5 20 21 5 20 21 12 24 25 12 24 25 12 24 25 1 11 23 1 11 23 1 11 23 13 14 13 14 13 14 2 4 2 4 2 4 15 27 15 27 16 28 16 28 17 29 17 29 17 30 17 30 16 31 16 31 15 31 15 31 61.239 -62.2327 179.4764 -51.6712 -175.2962 68.6658 36.9303 -85.8226 155.165 173.0718 -9.2042 159.7035 -79.0604 40.5514 -62.4815 177.5208 57.3329 59.0922 -60.9055 178.9066 -179.645 60.3573 -59.8306 -170.5038 69.527 -52.7755 67.4259 -52.5433 -174.8458 -53.2267 -173.1959 64.5016 -62.1795 57.6749 177.6943 62.799 -177.3467 -57.3273 -178.1222 -58.2678 61.7516 86.9126 -35.699 -154.4256 -36.9831 -159.5946 81.6788 -156.5409 80.8476 -37.8791 -72.9964 47.8783 168.3254 46.2527 167.1274 -72.4255 168.6621 -70.4632 49.9839 32.9425 -147.03 -90.0236 90.0039 148.4184 -31.5541 8.9983 -173.2704 132.698 -49.5707 -111.2277 66.5037 -179.9763 0.8031 -0.0038 -179.2244 179.9846 -0.1726 0.0121 179.8549 0.0002 -179.8168 179.2468 -0.5702 -0.0168 179.9449 -179.8619 0.0998 -0.0049 -179.9353 179.8122 -0.1182 0.0132 179.9436 -179.9485 -0.0182 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 186 186 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 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= 8515 NPrTT= 43764 LenC2= 7876 LenP2D= 26601. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 9.23D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00233 0.00472 0.00607 0.00800 0.01306 0.01482 0.01653 0.02128 0.02142 0.02157 0.02158 0.02159 0.02161 0.02165 0.02192 0.02377 0.03009 0.03404 0.03857 0.04449 0.04545 0.05028 0.05164 0.05407 0.05477 0.05966 0.06389 0.06536 0.06874 0.07231 0.07441 0.07517 0.07749 0.08405 0.08802 0.10115 0.11171 0.12236 0.14927 0.15462 0.15991 0.15999 0.16000 0.16025 0.16659 0.17591 0.18330 0.19518 0.22001 0.22015 0.22682 0.23517 0.24175 0.24636 0.26785 0.28213 0.28467 0.29019 0.29578 0.30315 0.32285 0.33971 0.34052 0.34103 0.34147 0.34152 0.34164 0.34203 0.34425 0.34551 0.35203 0.35250 0.35268 0.35283 0.35601 0.38054 0.39621 0.41582 0.42236 0.42573 0.46157 0.46471 0.46542 0.48003 0.49527 0.53211 0.92002 RFO step: Lambda=-1.22881824D-07. 1 2 0.00119105 0.00000076 0.00000047 0.00000012 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 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 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 2.80463 2.78575 2.83549 2.66122 2.76211 1.87645 2.35361 2.89336 2.92133 2.07944 2.90633 2.91847 2.08231 2.08324 2.08857 2.95426 2.09804 2.87229 2.10025 2.89824 2.08729 2.09268 2.67991 2.67929 2.67282 2.06721 2.66863 2.07373 2.67176 2.07075 2.67389 2.07030 2.07041 1.99113 2.11377 1.89976 1.95372 1.88402 1.81496 1.93498 1.96576 1.90510 1.92566 1.95921 1.79238 1.91600 1.95328 1.91503 1.87128 1.89231 1.93357 1.92885 1.93544 1.90196 1.82707 1.97674 1.93718 1.93808 1.90454 1.87976 1.94939 1.88570 1.91616 1.93784 1.87150 1.90298 2.03809 1.93150 1.90561 1.88108 1.84642 1.85062 2.10875 2.08936 2.08391 2.06181 2.07832 2.14235 2.09594 2.07489 2.11155 2.10142 2.09220 2.08953 2.10009 2.08932 2.09377 2.09609 2.09146 2.09559 2.08886 2.09802 2.09626 1.03604 -1.10704 3.12062 -0.90448 -3.04068 1.16912 0.57425 -1.55999 2.70112 3.06491 -0.11580 -2.93605 -0.82230 1.29467 -1.05305 -3.13584 1.06104 1.05183 -1.03096 -3.11727 -3.09092 1.10948 -0.97683 -2.94660 1.19749 -0.87194 1.19086 -0.94823 -3.01766 -0.98439 -3.12349 1.09027 -1.07792 0.98123 3.09236 1.09023 -3.13380 -1.02267 -3.06210 -1.00294 1.10818 1.48684 -0.67332 -2.70391 -0.66168 -2.82184 1.43075 -2.81516 1.30787 -0.72273 -1.20280 0.90325 2.98043 0.84710 2.95315 -1.25286 2.93141 -1.24573 0.83145 0.53034 -2.66336 -1.61293 1.47655 2.61208 -0.58162 0.16491 -3.01769 2.35066 -0.83195 -1.95882 1.14175 3.08816 -0.09608 -0.00148 3.09746 -3.08243 0.06810 0.00779 -3.12486 -0.00712 3.13109 -3.10516 0.03306 -0.00553 -3.13762 3.12714 -0.00495 0.00941 3.14144 -3.12880 0.00324 -0.00309 -3.13514 3.12898 -0.00307 0.00010 -0.00001 0.00008 0.00013 0.00000 -0.00002 -0.00007 -0.00002 0.00001 0.00000 -0.00003 -0.00002 -0.00001 0.00000 -0.00001 -0.00004 -0.00002 -0.00003 -0.00001 -0.00004 0.00000 0.00001 -0.00003 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00004 -0.00002 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00003 -0.00004 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00002 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0.00011 -0.00043 -0.00035 0.00013 0.00007 0.00003 -0.00003 -0.00007 0.00007 -0.00016 -0.00002 -0.00001 -0.00014 0.00005 -0.00008 0.00031 0.00005 0.00026 0.00031 0.00009 -0.00002 -0.00002 -0.00004 0.00008 -0.00001 -0.00005 -0.00006 -0.00001 0.00001 -0.00001 -0.00011 -0.00003 -0.00005 0.00000 -0.00012 0.00001 0.00004 -0.00005 0.00007 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00003 0.00001 0.00000 -0.00006 -0.00017 -0.00018 0.00010 -0.00011 -0.00024 -0.00003 0.00011 0.00015 -0.00009 0.00005 -0.00013 0.00007 0.00002 0.00008 0.00003 -0.00011 0.00014 -0.00008 -0.00005 0.00008 0.00001 -0.00027 -0.00006 0.00012 0.00013 0.00009 -0.00001 -0.00003 0.00006 -0.00020 0.00012 0.00007 0.00008 0.00008 -0.00007 0.00003 -0.00002 -0.00013 0.00010 -0.00015 0.00004 -0.00014 0.00004 0.00011 -0.00002 -0.00015 0.00018 -0.00003 0.00001 0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00003 -0.00002 0.00001 0.00000 -0.00001 0.00011 0.00005 0.00002 0.00000 0.00028 0.00018 -0.00019 -0.00014 -0.00016 0.00025 0.00025 -0.00143 -0.00144 -0.00156 0.00009 0.00024 0.00013 0.00000 0.00015 0.00004 0.00025 0.00040 0.00029 -0.00011 0.00014 -0.00012 -0.00015 0.00011 -0.00015 -0.00037 -0.00011 -0.00037 -0.00014 -0.00030 -0.00030 -0.00009 -0.00026 -0.00025 0.00007 -0.00009 -0.00009 0.00009 -0.00008 0.00007 0.00013 -0.00005 0.00010 0.00001 -0.00017 -0.00002 0.00001 -0.00018 -0.00013 -0.00007 -0.00026 -0.00021 0.00021 0.00002 0.00007 -0.00196 -0.00215 -0.00179 -0.00198 -0.00187 -0.00206 -0.00021 -0.00021 -0.00001 -0.00001 -0.00016 -0.00015 -0.00012 0.00019 0.00008 0.00038 0.00011 0.00029 -0.00008 0.00010 -0.00004 0.00000 -0.00034 -0.00031 0.00005 0.00002 -0.00014 -0.00017 0.00000 0.00008 -0.00003 0.00005 -0.00001 -0.00009 0.00002 -0.00006 2.80494 2.78580 2.83576 2.66153 2.76220 1.87643 2.35359 2.89332 2.92141 2.07943 2.90628 2.91841 2.08230 2.08326 2.08856 2.95415 2.09800 2.87225 2.10025 2.89812 2.08731 2.09272 2.67987 2.67936 2.67281 2.06721 2.66861 2.07374 2.67175 2.07075 2.67391 2.07030 2.07041 1.99107 2.11360 1.89958 1.95383 1.88391 1.81472 1.93495 1.96587 1.90525 1.92557 1.95926 1.79225 1.91608 1.95329 1.91511 1.87131 1.89220 1.93370 1.92876 1.93539 1.90203 1.82708 1.97646 1.93712 1.93820 1.90467 1.87985 1.94938 1.88568 1.91621 1.93764 1.87163 1.90305 2.03817 1.93158 1.90554 1.88111 1.84640 1.85049 2.10885 2.08921 2.08395 2.06166 2.07836 2.14246 2.09592 2.07474 2.11173 2.10139 2.09221 2.08955 2.10010 2.08933 2.09376 2.09608 2.09149 2.09557 2.08887 2.09802 2.09625 1.03616 -1.10699 3.12064 -0.90448 -3.04040 1.16931 0.57406 -1.56014 2.70096 3.06516 -0.11554 -2.93748 -0.82374 1.29311 -1.05296 -3.13560 1.06117 1.05183 -1.03082 -3.11723 -3.09066 1.10988 -0.97654 -2.94671 1.19764 -0.87205 1.19072 -0.94812 -3.01781 -0.98476 -3.12360 1.08990 -1.07806 0.98093 3.09206 1.09014 -3.13405 -1.02292 -3.06203 -1.00304 1.10810 1.48694 -0.67340 -2.70384 -0.66155 -2.82189 1.43085 -2.81515 1.30769 -0.72275 -1.20278 0.90308 2.98030 0.84703 2.95289 -1.25307 2.93162 -1.24571 0.83152 0.52839 -2.66551 -1.61472 1.47457 2.61022 -0.58368 0.16470 -3.01790 2.35065 -0.83196 -1.95898 1.14160 3.08804 -0.09590 -0.00140 3.09785 -3.08233 0.06839 0.00771 -3.12475 -0.00716 3.13109 -3.10550 0.03275 -0.00548 -3.13760 3.12700 -0.00512 0.00941 3.14152 -3.12882 0.00329 -0.00310 -3.13522 3.12900 -0.00313 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000128 0.000018 0.005391 0.001191 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.057540e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 2 2 3 3 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 10 11 11 13 13 14 14 15 15 16 16 17 6 9 5 12 8 26 12 7 8 18 7 10 19 20 21 9 22 11 23 12 24 25 13 14 15 27 16 28 17 29 17 30 31 1.4841 1.4742 1.5005 1.4083 1.4616 0.993 1.2455 1.5311 1.5459 1.1004 1.538 1.5444 1.1019 1.1024 1.1052 1.5633 1.1102 1.52 1.1114 1.5337 1.1045 1.1074 1.4181 1.4178 1.4144 1.0939 1.4122 1.0974 1.4138 1.0958 1.415 1.0956 1.0956 -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 = -0.0001|-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 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 6 5 8 2 2 2 7 7 8 1 1 1 7 7 10 5 5 5 6 6 20 3 3 3 5 5 9 1 1 1 8 8 11 6 6 6 12 12 24 9 9 13 2 2 4 11 11 15 11 11 16 13 13 17 14 14 17 15 15 16 1 2 3 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 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 9 12 26 7 8 18 8 18 18 7 10 19 10 19 19 6 20 21 20 21 21 5 9 22 9 22 22 8 11 23 11 23 23 12 24 25 24 25 25 13 14 14 4 10 10 15 27 27 16 28 28 17 29 29 17 30 30 16 31 31 114.0835 121.1103 108.8484 111.9402 107.9463 103.9893 110.8664 112.6298 109.1539 110.3324 112.2544 102.6959 109.779 111.9145 109.7234 107.2166 108.4216 110.7853 110.5148 110.8928 108.974 104.6831 113.2588 110.9922 111.0437 109.1221 107.7025 111.692 108.0429 109.7876 111.0302 107.2291 109.0326 116.7738 110.6666 109.1834 107.7779 105.7923 106.0326 120.8223 119.7117 119.3994 118.1328 119.0792 122.7478 120.0886 118.8823 120.983 120.4026 119.8742 119.7212 120.3262 119.7092 119.9643 120.0973 119.8318 120.0686 119.6829 120.2079 120.107 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 9 6 6 6 12 12 12 5 5 26 26 26 2 2 2 8 8 8 18 18 18 2 2 2 7 7 7 18 18 18 1 1 1 10 10 10 19 19 19 1 1 1 7 7 7 19 19 19 3 3 3 5 5 5 22 22 22 1 1 8 8 23 23 6 6 24 24 25 25 9 9 14 14 9 9 13 13 11 11 27 27 11 11 28 28 13 13 29 29 14 14 30 1 1 1 1 1 1 2 2 2 2 2 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 6 6 6 9 9 9 5 5 5 12 12 8 8 8 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 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 7 10 19 8 11 23 7 8 18 4 10 5 9 22 6 20 21 6 20 21 6 20 21 3 9 22 3 9 22 3 9 22 5 20 21 5 20 21 5 20 21 12 24 25 12 24 25 12 24 25 1 11 23 1 11 23 1 11 23 13 14 13 14 13 14 2 4 2 4 2 4 15 27 15 27 16 28 16 28 17 29 17 29 17 30 17 30 16 31 16 31 15 31 15 59.3609 -63.4287 178.7986 -51.8227 -174.2183 66.9858 32.9022 -89.381 154.7626 175.6066 -6.6347 -168.2232 -47.1145 74.1793 -60.3353 -179.6702 60.793 60.2652 -59.0697 -178.6065 -177.0966 63.5685 -55.9683 -168.8275 68.6113 -49.9582 68.2315 -54.3297 -172.8993 -56.4014 -178.9626 62.4678 -61.7605 56.2204 177.179 62.4656 -179.5535 -58.5949 -175.4453 -57.4644 63.4942 85.1898 -38.5784 -154.9228 -37.9115 -161.6797 81.9759 -161.2966 74.9352 -41.4092 -68.9151 51.7526 170.7663 48.5351 169.2028 -71.7835 167.9573 -71.375 47.6387 30.3863 -152.5995 -92.414 84.6002 149.6614 -33.3244 9.4489 -172.9012 134.6828 -47.6673 -112.2323 65.4176 176.9386 -5.5051 -0.0848 177.4716 -176.6104 3.9019 0.4465 -179.0412 -0.4082 179.3982 -177.9123 1.894 -0.3167 -179.7722 179.1718 -0.2837 0.5391 179.9914 -179.2668 0.1856 -0.1771 -179.63 179.2772 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 220.1366999999999 AuxInfo=1/0/N:17,15,16,13,14,7,10,11,6,5,12,8,9,4,3,1,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,11.3,14.1/rA:31OOOO1CCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s2;s1;s5s6;s3s5;s1s8;s6;s9;s2s4s10;s11;s11;s13;s14;s15s16;s5;s6;s7;s7;s8;s9;s10;s10;s3;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.439733 0.000000 2.996645 3.663645 0.000000 4.366262 2.250704 5.624733 0.000000 2.838367 1.447900 2.400468 3.585751 0.000000 1.434685 2.841108 3.554265 3.713126 2.421891 0.000000 2.426423 2.432971 2.962735 4.060480 1.517767 1.514488 0.000000 2.457927 2.434421 1.430217 4.253618 1.534924 2.872018 2.521310 0.000000 1.433766 3.031122 2.424496 4.128116 2.540139 2.424904 2.933030 1.541876 0.000000 2.462372 2.465976 4.578810 2.389615 2.879060 1.525053 2.488776 3.500918 2.984347 0.000000 2.362531 4.449906 2.810494 5.452478 3.862275 3.692859 4.233276 2.521929 1.492641 4.352255 0.000000 3.306274 1.355385 4.533027 1.229773 2.467672 2.579643 2.848635 3.230847 3.180421 1.515407 4.614183 0.000000 2.727611 5.444955 3.067232 6.583529 4.591440 4.115078 4.625383 3.347088 2.500159 5.105376 1.394278 5.633410 0.000000 3.602621 5.081998 3.774193 5.824115 4.755986 4.852217 5.395234 3.346893 2.500139 5.210397 1.394263 5.219142 2.415863 0.000000 4.087112 6.748185 4.155589 7.821134 5.913018 5.491127 6.006065 4.571322 3.782000 6.435260 2.415083 6.938972 1.394881 2.789744 0.000000 4.716313 6.458819 4.701552 7.193552 6.041610 6.063232 6.617167 4.571084 3.781938 6.518904 2.415000 6.607049 2.789617 1.394879 2.415959 0.000000 4.909736 7.181290 4.859711 8.085189 6.532424 6.329761 6.875187 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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 O 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 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 1.13228 0.85939 0.93602 0.92250 1.04035 1.28883 1.12366 0.23319 0.39892 0.31068 1.13225 0.85941 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0.80968 0.11581 0.17847 0.23894 1.17438 0.81409 0.75534 0.51232 0.93294 0.89711 0.79605 0.02458 0.11342 0.21536 1.17437 0.81411 0.75549 0.50676 0.92610 0.90048 0.80035 0.00939 0.14167 0.20388 1.17439 0.81413 0.75616 0.51993 0.94728 0.88310 0.79371 0.14581 0.02830 0.17932 0.51840 0.20657 0.52312 0.22619 0.50977 0.21823 0.51436 0.25464 0.52110 0.22328 0.52378 0.23277 0.50814 0.20730 0.50937 0.21932 0.49223 0.13615 0.51491 0.20550 0.52037 0.23422 0.52037 0.24541 0.52028 0.24557 0.52030 0.24436 2.4231 -2.5784 0.1784 3.5428 -99.1267 -104.0585 -97.3963 14.8849 -9.6631 -2.0007 1.0671 -3.8647 2.7975 14.8849 -9.6631 -2.0007 84.1517 -5.4539 -4.9104 32.3134 -55.8213 23.3793 -8.0080 -2.7707 4.0333 -12.7340 -3738.3477 -885.2296 -585.1831 186.9743 -45.0654 67.2879 -23.8839 -13.2075 11.4422 -843.8703 -748.4787 -234.7965 -17.6809 -8.8566 -7.5587 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 220.1366999999999 AuxInfo=1/0/N:17,15,16,13,14,7,10,11,6,5,12,8,9,4,3,1,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,11.3,14.1/rA:31OOOO1CCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s2;s1;s5s6;s3s5;s1s8;s6;s9;s2s4s10;s11;s11;s13;s14;s15s16;s5;s6;s7;s7;s8;s9;s10;s10;s3;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.517510 0.000000 3.093112 3.695308 0.000000 4.437616 2.277813 5.712144 0.000000 2.904108 1.500479 2.381531 3.653455 0.000000 1.484147 2.925464 3.606774 3.780613 2.470541 0.000000 2.480777 2.512468 2.933571 4.131097 1.531102 1.537965 0.000000 2.514111 2.463879 1.461645 4.331131 1.545900 2.928451 2.533819 0.000000 1.474156 3.041418 2.526865 4.170038 2.563086 2.482220 2.962711 1.563327 0.000000 2.514747 2.536691 4.652854 2.443352 2.933398 1.544389 2.521504 3.573971 3.043913 0.000000 2.423092 4.469240 2.944761 5.508526 3.900259 3.785016 4.291888 2.541591 1.519953 4.445623 0.000000 3.357280 1.408258 4.607172 1.245475 2.533419 2.621314 2.904545 3.300355 3.208240 1.533683 4.662367 0.000000 2.794615 5.526526 3.247995 6.672532 4.685319 4.230766 4.734404 3.412435 2.555442 5.216142 1.418150 5.717666 0.000000 3.704630 5.055288 3.854956 5.884742 4.754829 4.974457 5.442771 3.325115 2.540999 5.345112 1.417818 5.271576 2.448554 0.000000 4.188164 6.821200 4.308263 7.924207 5.996528 5.637740 6.122643 4.619917 3.851844 6.581525 2.454150 7.037684 1.414394 2.823263 0.000000 4.843315 6.443802 4.778393 7.274033 6.048289 6.214762 6.683132 4.553266 3.842446 6.684707 2.455806 6.680335 2.828715 1.412177 2.445882 0.000000 5.040573 7.215943 4.970766 8.189677 6.580723 6.495879 6.974767 5.090418 4.357972 7.219748 2.839265 7.454220 2.453332 2.449572 1.413832 1.414960 0.000000 3.927412 2.064118 2.576772 4.322979 1.100392 3.460749 2.202654 2.171855 3.512084 3.917801 4.697442 3.338190 5.422624 5.454649 6.654757 6.677137 7.204060 0.000000 2.033652 3.961021 4.348330 4.596102 3.454892 1.101911 2.201032 3.908992 3.358370 2.178985 4.452921 3.526829 4.613567 5.728816 5.969285 6.867471 6.973052 4.350888 0.000000 2.712662 3.449137 2.557306 5.205535 2.150893 2.183798 1.102405 2.744600 3.273031 3.488027 4.327739 3.968722 4.469068 5.577366 5.787314 6.677272 6.769169 2.546179 2.535862 0.000000 3.444579 2.787700 3.898575 4.183096 2.183303 2.190712 1.105224 3.501288 3.989865 2.764048 5.372334 3.080787 5.825643 6.487463 7.216647 7.758227 8.077562 2.536070 2.580782 1.796975 0.000000 3.436644 2.614844 2.128781 4.377860 2.178736 3.876313 3.486041 1.110233 2.175350 4.216501 2.856165 3.579082 3.942639 3.150069 4.960664 4.354843 5.132543 2.515672 4.913385 3.781394 4.335720 0.000000 2.125477 2.760635 3.441448 3.366252 2.870852 2.802446 3.445811 2.169902 1.111404 2.754466 2.155747 2.643483 3.406259 2.672254 4.579438 4.064760 4.845888 3.846178 3.742306 4.027416 4.317067 2.388699 0.000000 2.639466 3.312324 5.213318 2.682337 3.786964 2.193001 3.468081 4.081804 3.151966 1.104549 4.335578 2.146317 5.122298 5.116506 6.397952 6.395270 6.952932 4.831505 2.627695 4.327628 3.830979 4.639281 2.664811 0.000000 3.418444 3.160783 5.496208 2.756469 3.613137 2.176103 2.943542 4.516513 4.116004 1.107398 5.515210 2.122016 6.192431 6.449321 7.568397 7.780284 8.273554 4.453822 2.396156 3.905662 2.772744 5.180924 3.858516 1.766919 0.000000 3.281552 4.449955 0.992975 6.309455 3.255500 4.136883 3.741688 2.014990 2.620659 5.207965 2.481137 5.246304 2.565178 3.315732 3.438031 4.025096 4.078163 3.537094 4.808378 3.314335 4.768661 2.485870 3.596553 5.602527 6.126145 0.000000 2.435114 5.521701 3.195887 6.729537 4.536268 3.745422 4.249378 3.527442 2.749469 4.949358 2.169433 5.670543 1.093919 3.433691 2.188641 3.922056 3.449636 5.281054 3.923440 3.843224 5.292826 4.306908 3.721012 4.954852 5.811235 2.699764 0.000000 4.069277 4.666746 4.222065 5.291792 4.670461 5.132617 5.563342 3.381560 2.743699 5.210834 2.182746 4.865673 3.444071 1.097370 3.920550 2.176021 3.441858 5.341600 6.004179 5.880282 6.526790 2.931970 2.465038 4.972286 6.309668 3.881191 4.339598 0.000000 4.825319 7.678517 4.932293 8.830239 6.741281 6.226757 6.695102 5.444949 4.729770 7.299331 3.444947 7.888374 2.176583 3.919016 1.095794 3.439692 2.178826 7.365634 6.400471 6.222257 7.761472 5.884771 5.532608 7.133306 8.221764 4.058585 2.520831 5.016263 0.000000 5.812820 7.074247 5.648864 7.771245 6.821814 7.135293 7.587090 5.343168 4.715157 7.462983 3.446286 7.314120 3.924245 2.175713 3.439995 1.095555 2.180764 7.400396 7.838497 7.643041 8.639116 4.958803 4.763664 7.127971 8.564913 4.924586 5.017465 2.501227 4.346907 0.000000 6.103580 8.292908 5.935111 9.249137 7.646536 7.567009 8.039310 6.143340 5.453493 8.301519 3.934874 8.539705 3.446330 3.442438 2.181289 2.181224 1.095613 8.230453 8.002530 7.784556 9.143695 6.138733 5.920980 8.002537 9.350373 5.000126 4.357526 4.346112 2.512386 2.513452 0.000000 0.9814932 0.2960447 0.2800215 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= 195 195 195 195 195 MxSgAt= 31 MxSgA2= 31. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 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= 8515 NPrTT= 43764 LenC2= 7852 LenP2D= 26430. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 1.02D-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= 195 195 196 196 196 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -803.331191396317 -803.282365418774 0.048825977544 -803.512964013663 -0.230598594890 -803.520984493346 -0.008020479683 -803.635982371235 -0.114997877889 -803.640062730620 -0.004080359385 -803.640465718268 -0.000402987648 -803.640564827712 -0.000099109444 -803.640568550677 -0.000003722965 -803.640614225562 -0.000045674885 -803.640614444975 -0.000000219412 -803.640614547422 -0.000000102447 -803.640614706469 -0.000000159047 -803.640614744181 -0.000000037712 -803.640614745243 -0.000000001063 -803.640614745277 -0.000000000034 -803.640614745304 -0.000000000026 -803.640614745 17 8.009887813018e+02 -4.398665200372e+03 1.533602247093e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153351. IVT= 138600 IEndB= 138600 NGot= 939524096 MDV= 745310946 LenX= 745310946 LenY= 745271301 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. 9.53302189e-01 -1.01443892e+00 7.01906391e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 8 8 8 8 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 0.015169705 -0.012271741 0.020964194 -0.006870276 0.005166472 -0.035855177 -0.009269325 -0.027389165 -0.001875893 -0.013879809 0.023822488 -0.009136937 0.004462961 -0.023531452 -0.001394529 -0.013799247 -0.007898668 0.012246412 0.000493234 -0.005462585 0.000145679 0.001382721 0.008651372 -0.001633582 -0.006600079 0.013505302 -0.003329819 0.000738760 -0.001542081 0.000934806 -0.008809044 -0.000368650 0.001100768 0.005403002 -0.001203167 0.027184682 0.003476496 -0.015774354 0.005707589 -0.000805215 0.008536670 -0.005575724 0.005629780 -0.006016177 0.003366186 0.005395968 0.008893462 -0.006085881 0.014088283 0.001029311 0.000156453 -0.000193899 0.003845046 -0.007401487 0.004462931 -0.000564582 0.005803490 0.003377460 -0.002965859 -0.001281755 -0.006025456 -0.001769700 -0.001252374 -0.005007181 0.011001886 -0.003524294 -0.004144953 0.010852686 -0.005856617 -0.000853601 0.004006483 0.005017158 -0.004231704 0.002197773 0.005005373 0.015286367 -0.000975993 -0.003987415 -0.006956715 -0.000171046 0.001794510 -0.005016413 0.005105700 -0.001743173 0.003379020 -0.004784139 0.002823622 0.002915965 0.005291627 -0.002509128 0.006800264 0.000783080 0.000192868 0.035855177 0.009248512 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -803.657837107797 -803.657926420845 -0.000089313048 -803.657925110403 0.000001310442 -803.658035674089 -0.000110563686 -803.658035229209 0.000000444880 -803.658036062017 -0.000000832807 -803.658036519567 -0.000000457550 -803.658036536461 -0.000000016894 -803.658036537075 -0.000000000615 -803.658036537168 -0.000000000093 -803.658036537154 0.000000000014 -803.658036537 11 7.998361743526e+02 -4.356909619495e+03 1.513449943846e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153351. IVT= 138600 IEndB= 138600 NGot= 939524096 MDV= 745310946 LenX= 745310946 LenY= 745271301 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. (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 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 -18.808957 -18.779153 -18.773438 -18.760249 -10.036478 -9.978612 -9.975095 -9.972707 -9.971812 -9.930584 -9.930227 -9.920597 -9.919830 -9.918954 -9.918604 -9.917874 -9.915794 -1.007529 -0.959687 -0.939076 -0.936270 -0.792698 -0.752367 -0.735138 -0.706321 -0.687067 -0.666235 -0.615406 -0.592878 -0.569354 -0.557252 -0.534693 -0.494781 -0.473289 -0.471156 -0.463629 -0.443457 -0.437263 -0.435031 -0.427033 -0.418566 -0.406874 -0.390395 -0.385541 -0.383201 -0.379182 -0.368343 -0.347991 -0.341721 -0.334642 -0.330622 -0.315517 -0.312410 -0.304454 -0.295058 -0.279876 -0.258138 -0.240948 -0.238610 -0.237277 -0.226119 -0.218253 -0.054785 -0.052721 -0.051860 0.018191 0.039207 0.062883 0.075925 0.082361 0.089097 0.094460 0.097404 0.103434 0.112212 0.114148 0.122565 0.129838 0.134587 0.141539 0.145968 0.154391 0.159726 0.164420 0.172009 0.177880 0.183986 0.197001 0.203427 0.210749 0.217289 0.221367 0.226540 0.244537 0.261438 0.265984 0.279281 0.280899 0.285160 0.304062 0.310531 0.318119 0.324729 0.327783 0.335564 0.342263 0.346429 0.351185 0.358351 0.359641 0.367487 0.373530 0.387804 0.391271 0.396749 0.401385 0.416722 0.418362 0.423665 0.430143 0.441837 0.450198 0.454004 0.473523 0.487007 0.503006 0.513678 0.524483 0.536642 0.559503 0.577081 0.590528 0.607676 0.611551 0.624111 0.646859 0.653880 0.683301 0.714167 0.733449 0.737357 0.758538 0.794011 0.819590 0.835658 0.849641 0.862327 0.885192 0.903298 0.910183 0.913519 0.924228 0.958159 0.963650 0.973189 0.999956 1.014934 1.027188 1.053006 1.060364 1.069302 1.097837 1.117709 1.136025 1.141567 1.154228 1.166380 1.172023 1.207094 1.225861 1.248149 1.292480 1.323370 1.333887 1.372445 1.450381 1.499384 1.645939 1.723336 1.759912 1.882629 22.306952 22.400216 22.464730 22.518464 22.535884 22.545213 22.603763 22.616202 22.633219 22.639836 22.670881 22.676568 22.766119 41.491900 41.528449 41.542912 41.601431 29.115469 29.116778 29.117788 29.116827 15.957517 15.958406 15.959588 15.957343 15.958530 15.954067 15.955144 15.954629 15.955905 15.955753 15.956276 15.955460 15.954467 2.472570 2.364311 2.586259 2.738974 1.500493 1.595750 1.740052 1.621490 1.610510 1.609067 1.608549 1.607318 1.756181 1.481170 1.584571 1.283022 1.330314 1.461526 1.211615 1.248718 1.532271 1.535332 1.454920 1.302516 1.377106 1.434216 1.778714 1.302132 1.361718 1.896406 1.533764 1.548625 1.181525 1.340746 1.518330 1.510721 2.086421 2.201341 2.073170 2.352527 1.327994 1.356525 2.173491 2.291185 2.133981 1.627915 2.034886 1.424153 2.169229 2.020769 1.801811 1.682407 1.399512 1.525232 1.505934 1.477213 1.424753 1.583866 1.563750 1.181199 1.353875 1.368252 1.603854 1.662697 1.395868 1.453378 1.397450 1.519260 1.483212 1.784957 1.460064 1.724110 1.534644 1.303970 1.726871 1.650601 1.595552 1.385168 1.461632 1.680143 1.589334 1.601180 1.767686 1.660400 1.793902 1.644244 1.735866 1.610352 1.818109 2.070501 2.235659 1.736093 1.758369 1.687414 1.959531 1.686092 1.858939 1.854883 2.128130 1.984037 2.058247 2.189785 2.205279 2.001959 2.399752 1.697932 2.018034 1.865182 2.278881 1.897805 2.480098 2.134424 2.205744 2.393488 1.932855 2.386762 2.719890 2.205296 2.027974 1.910802 2.448074 2.381972 2.488774 2.346750 2.641048 2.719899 2.828805 2.746515 2.702728 2.860281 2.902752 2.857872 2.874895 2.910455 2.903871 2.894296 2.915830 2.918754 2.969007 2.977493 3.043619 2.990209 2.838342 2.982445 2.866234 2.764692 2.761434 2.864518 2.828904 2.605017 2.902479 2.979160 2.893410 3.000928 3.044288 2.788253 3.006477 2.871503 2.958585 3.072041 5.008255 5.211084 5.113252 5.430775 57.409901 57.407601 57.413545 57.409881 57.407063 57.406704 57.399742 57.389975 57.388759 57.379380 57.396625 57.392258 57.382029 105.849469 105.845916 105.841993 105.839418 7.998361743526D+02 PT2392.800S Sat Jul 1 11:40:08 2017 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 O O O O 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 -0.245824 -0.187805 -0.426965 -0.206688 -0.114881 -0.111098 -0.460962 -0.180147 -0.197666 -0.595480 0.395366 0.177481 -0.368218 -0.450790 -0.235586 -0.232605 -0.242117 0.275021 0.250698 0.271998 0.231003 0.255620 0.243450 0.284554 0.271307 0.371623 0.279588 0.245416 0.234216 0.234148 0.235342 0.00000 -9.97861 -9.97509 -9.97271 -9.97181 -9.93058 -9.93023 -9.92060 -9.91983 -9.91895 -9.91860 -9.91787 -9.91579 -1.00753 -0.95969 -0.93908 -0.93627 -0.79270 -0.75237 -0.73514 -0.70632 -0.68707 -0.66623 -0.61541 -0.59288 -0.56935 -0.55725 -0.53469 -0.49478 -0.47329 -0.47116 -0.46363 -0.44346 -0.43726 -0.43503 -0.42703 -0.41857 -0.40687 -0.39039 -0.38554 -0.38320 -0.37918 -0.36834 -0.34799 -0.34172 -0.33464 -0.33062 -0.31552 -0.31241 -0.30445 -0.29506 -0.27988 -0.25814 -0.24095 -0.23861 -0.23728 -0.22612 -0.21825 -0.05478 -0.05272 -0.05186 0.01819 0.03921 0.06288 0.07592 0.08236 0.08910 0.09446 0.09740 0.10343 0.11221 0.11415 0.12257 0.12984 0.13459 0.14154 0.14597 0.15439 0.15973 0.16442 0.17201 0.17788 0.18399 0.19700 0.20343 0.21075 0.21729 0.22137 0.22654 0.24454 0.26144 0.26598 0.27928 0.28090 0.28516 0.30406 0.31053 0.31812 0.32473 0.32778 0.33556 0.34226 0.34643 0.35119 0.35835 0.35964 0.36749 0.37353 0.38780 0.39127 0.39675 0.40139 0.41672 0.41836 0.42367 0.43014 0.44184 0.45020 0.45400 0.47352 0.48701 0.50301 0.51368 0.52448 0.53664 0.55950 0.57708 0.59053 0.60768 0.61155 0.62411 0.64686 0.65388 0.68330 0.71417 0.73345 0.73736 0.75854 0.79401 0.81959 0.83566 0.84964 0.86233 0.88519 0.90330 0.91018 0.91352 0.92423 0.95816 0.96365 0.97319 0.99996 1.01493 1.02719 1.05301 1.06036 1.06930 1.09784 1.11771 1.13602 1.14157 1.15423 1.16638 1.17202 1.20709 1.22586 1.24815 1.29248 1.32337 1.33389 1.37244 1.45038 1.49938 1.64594 1.72334 1.75991 1.88263 22.30695 22.40022 22.46473 22.51846 22.53588 22.54521 22.60376 22.61620 22.63322 22.63984 22.67088 22.67657 22.76612 41.49190 41.52845 41.54291 41.60143 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 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0.50421 0.22965 0.47941 0.15774 0.51112 0.20123 0.51503 0.24466 0.51547 0.25395 0.51548 0.25386 0.51537 0.25229 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 O O O O 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 -0.269020 -0.218339 -0.447019 -0.210956 -0.123422 -0.112964 -0.437068 -0.117641 -0.216050 -0.555267 0.401935 0.184227 -0.406099 -0.417294 -0.226142 -0.224647 -0.234448 0.278212 0.243892 0.269672 0.226619 0.238975 0.241273 0.281037 0.266141 0.362852 0.287649 0.240303 0.230576 0.230666 0.232346 0.00000 1.03747531e+00 -9.81773573e-01 4.87024998e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.6370 -2.4954 1.2379 3.8358 -96.3230 -104.4719 -100.4950 14.8851 -9.2255 -3.7839 4.1069 -4.0420 -0.0650 14.8851 -9.2255 -3.7839 89.0274 -8.5813 6.3281 34.5116 -57.2220 22.8247 -12.2819 1.8953 5.8872 -15.9476 -3776.6177 -911.2468 -632.6592 196.9785 -40.2920 73.9420 -23.0876 12.9810 2.4246 -869.4824 -766.4031 -249.3374 -24.0162 -4.8371 1.9881 0 -803.6580365 8.596E-9 4.14E-5 3.0534066,-3.0050952,-0.0483114,11.0667225,-6.8589306,-2.8132056 C01 [X(C13H14O4)] 1.0374753 -0.9817736 0.487025 @ 0.000107269 0.000003389 -0.000013154 -0.000008840 0.000037834 -0.000145771 0.000048393 -0.000005635 0.000031277 0.000030900 -0.000061015 -0.000014961 0.000064395 -0.000119847 0.000030385 -0.000160076 -0.000003902 -0.000011151 -0.000000065 0.000038665 -0.000006840 -0.000037303 0.000074771 0.000005976 0.000006226 -0.000009142 -0.000033738 0.000036955 -0.000004234 -0.000050943 -0.000003240 -0.000043772 0.000023962 -0.000052270 0.000108200 0.000185767 -0.000002543 0.000026660 0.000009507 0.000004633 -0.000006095 -0.000022510 -0.000005485 -0.000005433 -0.000002510 -0.000011138 -0.000000896 0.000003434 -0.000004961 -0.000005365 0.000004886 -0.000030273 0.000018684 0.000004586 0.000008714 -0.000004358 -0.000010105 0.000003785 -0.000000046 -0.000004824 0.000006246 -0.000003485 0.000006395 0.000015318 -0.000017756 0.000007160 0.000012660 -0.000003218 0.000018525 -0.000005216 -0.000004148 0.000004410 -0.000004181 -0.000003169 0.000005753 -0.000022892 0.000015788 -0.000023065 -0.000004163 -0.000008125 -0.000011199 0.000005008 -0.000001393 0.000006386 -0.000001758 -0.000000714 -0.000003134 0.000005530 -0.000005789 0.000007072 -0.000001630 -0.000006455 -0.000001578 220.1366999999999 AuxInfo=1/0/N:17,15,16,13,14,7,10,11,6,5,12,8,9,4,3,1,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,11.3,14.1/rA:31OOOO1CCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s2;s1;s5s6;s3s5;s1s8;s6;s9;s2s4s10;s11;s11;s13;s14;s15s16;s5;s6;s7;s7;s8;s9;s10;s10;s3;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000126233 EM64L-G09RevD.01 1-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C13H14O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 220.1366999999999 0 1 AuxInfo=1/0/N:17,15,16,13,14,7,10,11,6,5,12,8,9,4,3,1,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,11.3,14.1/rA:31OOOO1CCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s2;s1;s5s6;s3s5;s1s8;s6;s9;s2s4s10;s11;s11;s13;s14;s15s16;s5;s6;s7;s7;s8;s9;s10;s10;s3;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12103.inp" -scrdir="/scratch/" chk=000126233-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 000126233 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 16 16 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 (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| 0.000157 0.000043 0.028423 0.008514 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.203204e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1239.9654204772 198 464 198 62 62 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 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 0 220.1366999999999 AuxInfo=1/0/N:17,15,16,13,14,7,10,11,6,5,12,8,9,4,3,1,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,11.3,14.1/rA:31OOOO1CCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s2;s1;s5s6;s3s5;s1s8;s6;s9;s2s4s10;s11;s11;s13;s14;s15s16;s5;s6;s7;s7;s8;s9;s10;s10;s3;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.517511 0.000000 3.093112 3.695308 0.000000 4.437616 2.277813 5.712145 0.000000 2.904108 1.500479 2.381531 3.653455 0.000000 1.484146 2.925464 3.606774 3.780613 2.470541 0.000000 2.480778 2.512469 2.933571 4.131097 1.531103 1.537965 0.000000 2.514112 2.463879 1.461646 4.331131 1.545901 2.928451 2.533820 0.000000 1.474156 3.041418 2.526865 4.170038 2.563087 2.482220 2.962712 1.563328 0.000000 2.514747 2.536691 4.652854 2.443352 2.933397 1.544389 2.521504 3.573971 3.043913 0.000000 2.423092 4.469240 2.944762 5.508526 3.900259 3.785016 4.291889 2.541591 1.519953 4.445623 0.000000 3.357280 1.408259 4.607172 1.245475 2.533419 2.621315 2.904546 3.300356 3.208240 1.533683 4.662368 0.000000 2.794615 5.526525 3.247995 6.672532 4.685319 4.230765 4.734404 3.412435 2.555442 5.216142 1.418150 5.717666 0.000000 3.704630 5.055287 3.854956 5.884742 4.754829 4.974457 5.442772 3.325114 2.540998 5.345112 1.417818 5.271575 2.448554 0.000000 4.188164 6.821200 4.308263 7.924208 5.996528 5.637740 6.122643 4.619917 3.851845 6.581526 2.454151 7.037684 1.414394 2.823264 0.000000 4.843315 6.443801 4.778394 7.274033 6.048289 6.214761 6.683132 4.553265 3.842446 6.684706 2.455805 6.680334 2.828715 1.412177 2.445883 0.000000 5.040574 7.215944 4.970766 8.189678 6.580724 6.495879 6.974768 5.090418 4.357972 7.219749 2.839265 7.454220 2.453332 2.449573 1.413832 1.414961 0.000000 3.927412 2.064118 2.576772 4.322978 1.100392 3.460749 2.202655 2.171854 3.512084 3.917800 4.697442 3.338190 5.422623 5.454648 6.654757 6.677137 7.204060 0.000000 2.033652 3.961021 4.348330 4.596102 3.454892 1.101911 2.201032 3.908993 3.358370 2.178984 4.452921 3.526829 4.613568 5.728816 5.969285 6.867471 6.973053 4.350889 0.000000 2.712662 3.449138 2.557306 5.205535 2.150893 2.183798 1.102405 2.744601 3.273031 3.488027 4.327740 3.968723 4.469067 5.577366 5.787314 6.677272 6.769170 2.546179 2.535863 0.000000 3.444579 2.787701 3.898575 4.183096 2.183303 2.190712 1.105224 3.501290 3.989865 2.764047 5.372335 3.080787 5.825644 6.487463 7.216647 7.758227 8.077563 2.536071 2.580782 1.796975 0.000000 3.436644 2.614843 2.128781 4.377860 2.178735 3.876312 3.486041 1.110231 2.175350 4.216500 2.856165 3.579082 3.942639 3.150069 4.960664 4.354843 5.132543 2.515671 4.913385 3.781393 4.335720 0.000000 2.125477 2.760635 3.441449 3.366252 2.870853 2.802446 3.445811 2.169902 1.111403 2.754466 2.155747 2.643483 3.406258 2.672254 4.579438 4.064760 4.845888 3.846178 3.742306 4.027416 4.317067 2.388699 0.000000 2.639466 3.312324 5.213319 2.682337 3.786964 2.193002 3.468082 4.081804 3.151966 1.104550 4.335578 2.146317 5.122299 5.116506 6.397952 6.395269 6.952932 4.831505 2.627695 4.327629 3.830979 4.639280 2.664811 0.000000 3.418444 3.160784 5.496208 2.756470 3.613136 2.176103 2.943542 4.516514 4.116005 1.107398 5.515211 2.122016 6.192431 6.449321 7.568397 7.780284 8.273554 4.453822 2.396156 3.905662 2.772743 5.180924 3.858516 1.766919 0.000000 3.281551 4.449955 0.992975 6.309456 3.255500 4.136882 3.741689 2.014990 2.620659 5.207965 2.481137 5.246304 2.565177 3.315731 3.438031 4.025096 4.078163 3.537094 4.808378 3.314335 4.768661 2.485870 3.596553 5.602527 6.126145 0.000000 2.435114 5.521702 3.195887 6.729538 4.536269 3.745422 4.249379 3.527443 2.749470 4.949359 2.169434 5.670544 1.093919 3.433692 2.188641 3.922056 3.449636 5.281054 3.923441 3.843225 5.292827 4.306908 3.721013 4.954853 5.811236 2.699764 0.000000 4.069277 4.666745 4.222065 5.291792 4.670461 5.132617 5.563342 3.381559 2.743699 5.210834 2.182746 4.865673 3.444071 1.097370 3.920550 2.176021 3.441859 5.341599 6.004179 5.880282 6.526791 2.931969 2.465038 4.972285 6.309668 3.881191 4.339599 0.000000 4.825319 7.678517 4.932292 8.830239 6.741281 6.226756 6.695102 5.444948 4.729770 7.299331 3.444946 7.888373 2.176582 3.919016 1.095793 3.439692 2.178825 7.365634 6.400471 6.222257 7.761472 5.884771 5.532607 7.133306 8.221764 4.058584 2.520830 5.016262 0.000000 5.812820 7.074247 5.648864 7.771245 6.821814 7.135293 7.587090 5.343167 4.715156 7.462984 3.446286 7.314120 3.924245 2.175713 3.439995 1.095555 2.180765 7.400395 7.838497 7.643041 8.639116 4.958804 4.763663 7.127970 8.564913 4.924586 5.017465 2.501227 4.346906 0.000000 6.103580 8.292907 5.935112 9.249137 7.646537 7.567008 8.039310 6.143339 5.453493 8.301520 3.934873 8.539705 3.446330 3.442438 2.181289 2.181224 1.095612 8.230453 8.002530 7.784556 9.143695 6.138733 5.920980 8.002536 9.350373 5.000126 4.357526 4.346112 2.512386 2.513452 0.000000 C13H14O4 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 0 220.1366999999999 AuxInfo=1/0/N:17,15,16,13,14,7,10,11,6,5,12,8,9,4,3,1,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,11.3,14.1/rA:31OOOO1CCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s2;s1;s5s6;s3s5;s1s8;s6;s9;s2s4s10;s11;s11;s13;s14;s15s16;s5;s6;s7;s7;s8;s9;s10;s10;s3;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9814931 0.2960447 0.2800214 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= 8515 NPrTT= 43764 LenC2= 7852 LenP2D= 26430. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 1.02D-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= 195 195 195 196 196 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -803.367781350926 -803.281694111311 0.086087239616 -803.520947874056 -0.239253762746 -803.507302917352 0.013644956705 -803.624989475041 -0.117686557689 -803.657226266917 -0.032236791876 -803.657724838364 -0.000498571447 -803.657934434102 -0.000209595738 -803.657946059116 -0.000011625014 -803.658052229781 -0.000106170665 -803.658052340162 -0.000000110381 -803.658052844276 -0.000000504114 -803.658053072968 -0.000000228692 -803.658053095872 -0.000000022904 -803.658053099027 -0.000000003155 -803.658053099329 -0.000000000302 -803.658053099379 -0.000000000050 -803.658053099 17 7.998360962512e+02 -4.356909503824e+03 1.513449933997e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=198153679. IVT= 138928 IEndB= 138928 NGot= 402653184 MDV= 208439706 LenX= 208439706 LenY= 208400061 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 402652672 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=198023953. 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 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 8.78D-15 1.04D-09 XBig12= 2.50D+02 6.92D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 8.78D-15 1.04D-09 XBig12= 6.05D+01 1.61D+00. 93 vectors produced by pass 2 Test12= 8.78D-15 1.04D-09 XBig12= 3.03D-01 5.65D-02. 93 vectors produced by pass 3 Test12= 8.78D-15 1.04D-09 XBig12= 1.16D-04 7.98D-04. 66 vectors produced by pass 4 Test12= 8.78D-15 1.04D-09 XBig12= 2.24D-08 1.56D-05. 5 vectors produced by pass 5 Test12= 8.78D-15 1.04D-09 XBig12= 2.11D-12 1.03D-07. 3 vectors produced by pass 6 Test12= 8.78D-15 1.04D-09 XBig12= 1.07D-15 2.85D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 446 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 142.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 184.564 2.373 136.783 -3.217 11.952 107.174 294.286 17.995 275.420 -2.309 35.525 189.524 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1990.900S Sat Jul 1 11:49:12 2017 -18.80895 -18.77915 -18.77344 -18.76025 -10.03648 -9.97861 -9.97510 -9.97271 -9.97181 -9.93059 -9.93023 -9.92060 -9.91983 -9.91895 -9.91860 -9.91788 -9.91580 -1.00753 -0.95969 -0.93908 -0.93627 -0.79270 -0.75237 -0.73514 -0.70632 -0.68707 -0.66623 -0.61541 -0.59288 -0.56935 -0.55725 -0.53469 -0.49478 -0.47329 -0.47116 -0.46363 -0.44346 -0.43726 -0.43503 -0.42703 -0.41856 -0.40687 -0.39039 -0.38554 -0.38320 -0.37918 -0.36834 -0.34799 -0.34172 -0.33464 -0.33062 -0.31552 -0.31241 -0.30445 -0.29506 -0.27988 -0.25814 -0.24095 -0.23861 -0.23728 -0.22612 -0.21825 -0.05478 -0.05272 -0.05186 0.01819 0.03921 0.06288 0.07592 0.08236 0.08910 0.09446 0.09740 0.10343 0.11221 0.11415 0.12257 0.12984 0.13459 0.14154 0.14596 0.15439 0.15973 0.16441 0.17201 0.17788 0.18399 0.19700 0.20343 0.21075 0.21729 0.22137 0.22653 0.24453 0.26144 0.26598 0.27928 0.28092 0.28516 0.30406 0.31054 0.31812 0.32472 0.32778 0.33556 0.34226 0.34643 0.35119 0.35835 0.35964 0.36749 0.37353 0.38780 0.39128 0.39675 0.40138 0.41673 0.41836 0.42367 0.43014 0.44183 0.45020 0.45401 0.47352 0.48700 0.50300 0.51368 0.52448 0.53665 0.55951 0.57708 0.59053 0.60767 0.61156 0.62411 0.64689 0.65388 0.68330 0.71416 0.73345 0.73736 0.75853 0.79401 0.81958 0.83566 0.84964 0.86231 0.88519 0.90330 0.91018 0.91352 0.92423 0.95815 0.96365 0.97320 0.99995 1.01493 1.02720 1.05302 1.06037 1.06931 1.09784 1.11771 1.13602 1.14156 1.15422 1.16638 1.17202 1.20710 1.22586 1.24814 1.29248 1.32336 1.33389 1.37245 1.45039 1.49939 1.64593 1.72333 1.75991 1.88263 22.30695 22.40021 22.46473 22.51846 22.53588 22.54522 22.60376 22.61620 22.63322 22.63983 22.67088 22.67657 22.76612 41.49190 41.52845 41.54291 41.60143 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 O O O O 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 -0.269027 -0.218295 -0.447034 -0.210954 -0.123578 -0.112921 -0.437055 -0.117526 -0.216129 -0.555287 0.401802 0.184214 -0.406091 -0.417158 -0.226136 -0.224648 -0.234432 0.278223 0.243885 0.269661 0.226651 0.238974 0.241323 0.281036 0.266144 0.362848 0.287638 0.240291 0.230577 0.230667 0.232336 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 O O O O C C C C C C C C C C C C C -0.269027 -0.218295 -0.084186 -0.210954 0.154646 0.130963 0.059257 0.121448 0.025194 -0.008107 0.401802 0.184214 -0.118452 -0.176867 0.004441 0.006019 -0.002095 0.00000 -1.03378728e+00 -1.00224196e+00 -4.52336032e-01 1.84564258e+02 2.37289298e+00 1.36783291e+02 -3.21725455e+00 1.19519655e+01 1.07173813e+02 -7.2323 0.0007 0.0009 0.0010 5.7189 11.9857 39.9383 51.3511 79.8193 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 39.8451 51.2808 79.8093 93.4272 119.4074 187.2715 207.0038 250.1687 286.2572 312.9362 333.1233 367.7486 379.7614 403.0514 404.5796 416.9777 477.6887 505.7756 526.2344 541.0737 613.6880 622.9255 630.5180 697.9040 708.3516 718.2048 751.1470 794.0480 808.7750 838.7585 862.3490 870.1689 893.4007 916.3265 931.6930 942.7068 972.4075 984.2881 989.3359 994.8497 1001.7286 1024.7928 1028.2646 1046.4835 1062.1545 1082.2734 1095.7010 1134.7687 1173.7332 1175.5696 1184.8717 1197.8290 1214.5450 1226.6169 1260.6258 1270.7574 1287.3339 1307.6976 1311.6718 1327.3095 1340.4796 1343.7722 1351.2025 1361.0651 1372.7444 1388.6757 1425.2442 1440.0064 1443.1481 1482.5528 1592.6120 1612.9167 1659.0482 2947.8097 2978.0958 3004.0015 3020.5950 3065.4170 3069.8336 3089.0919 3096.2363 3117.7581 3130.7750 3144.5303 3160.9270 3172.2735 3520.6753 3.9681 8.2423 4.8502 5.6157 4.5770 3.7707 8.0902 4.5570 3.5136 1.5482 2.4388 3.6610 3.0190 3.9755 4.0920 3.6373 4.9801 3.9636 3.5841 4.4088 6.3834 6.0659 4.7033 4.3260 2.1833 3.6630 2.2052 4.3369 3.3548 3.4741 1.2484 3.1304 2.2907 3.6511 1.5674 2.5273 4.2541 1.4605 5.6731 3.1970 1.3596 2.4950 2.2885 2.9172 2.3386 1.5799 1.8865 2.5627 1.0577 1.1544 1.1142 1.2677 1.9683 1.1889 1.4892 1.6985 1.4504 1.5137 1.3884 1.3253 1.3378 1.3485 1.4076 1.5870 1.8674 4.2346 1.0728 2.1357 1.0941 2.3329 6.1312 6.0679 12.4085 1.0829 1.0851 1.0638 1.0629 1.0890 1.0962 1.0894 1.1006 1.0880 1.0869 1.0928 1.0968 1.0983 1.0657 0.0037 0.0128 0.0182 0.0289 0.0384 0.0779 0.2043 0.1680 0.1696 0.0893 0.1595 0.2917 0.2565 0.3805 0.3946 0.3726 0.6695 0.5974 0.5848 0.7605 1.4164 1.3868 1.1017 1.2414 0.6454 1.1132 0.7331 1.6111 1.2929 1.4400 0.5470 1.3965 1.0772 1.8063 0.8016 1.3233 2.3700 0.8337 3.2716 1.8643 0.8038 1.5438 1.4256 1.8823 1.5545 1.0903 1.3344 1.9443 0.8585 0.9400 0.9216 1.0717 1.7107 1.0539 1.3944 1.6160 1.4162 1.5251 1.4074 1.3757 1.4163 1.4347 1.5142 1.7321 2.0733 4.8114 1.2840 2.6093 1.3426 3.0212 9.1625 9.3006 20.1228 5.5442 5.6702 5.6560 5.7138 6.0292 6.0866 6.1250 6.2164 6.2313 6.2770 6.3663 6.4568 6.5119 7.7827 0.2495 2.4796 1.2772 1.0670 7.3820 2.3003 4.2292 3.3343 21.2026 85.2926 41.9225 1.1424 5.3033 6.2481 0.4629 1.3131 2.4286 8.8698 6.6740 3.7376 0.6036 2.2755 1.0696 3.8851 41.3569 62.4551 19.3707 15.0791 1.8365 18.8100 0.1971 1.1326 3.2239 3.4594 1.6503 19.9165 30.3132 6.5628 0.4433 82.6294 3.5956 117.4150 57.1546 85.8179 50.8166 5.5031 30.8135 43.8149 0.9901 23.0262 4.7110 41.1101 12.9307 2.2079 28.2057 30.7164 13.1735 32.6302 7.2507 10.8554 4.0002 8.5333 10.3865 2.3735 9.4161 2.0505 18.2396 9.8969 26.1691 16.6975 1.3063 4.5230 307.9590 18.5094 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