Gaussian 09 GINC-KIMIK2069 CBGUSER 000292023 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 351.2170095999998 0 1 AuxInfo=1/0/N:23,20,21,19,22,15,17,14,16,13,18,12,24,2,3,4,10,9,11,7,8,5,6,1/E:(14,15,16)(20,21)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,20.1,21.1,22.1,23.1/rA:34SFFFO1O1O1O1NNNC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;s1;s1;;;s1;s9;s7s8;s1;s10;s12;s12;;s13s16;s11s14;s13;s15;s16;s18s20;s19s21;s2s3s4s16;s9;s14;s10;s15;s17;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8955.inp" -scrdir="/scratch/" chk=000292023.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000292023 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 32 19 19 19 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 0 1 1 1 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 1 1 2 3 4 7 8 9 9 10 10 11 12 12 13 13 14 14 15 15 16 16 16 17 18 19 19 20 20 21 21 22 23 5 6 9 12 24 24 24 11 11 10 25 13 27 18 14 15 17 19 18 26 20 28 17 21 24 29 22 23 30 22 31 23 32 33 34 1.4422 1.4461 1.7436 1.7313 1.3416 1.344 1.3482 1.2178 1.219 1.4195 1.0389 1.4446 1.0435 1.481 1.3952 1.4012 1.4052 1.4116 1.4032 1.102 1.3991 1.0996 1.4004 1.3979 1.5069 1.0926 1.406 1.3927 1.0903 1.3956 1.0921 1.4013 1.0908 1.0981 1.0917 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 6 6 9 1 1 10 9 9 13 7 7 8 1 1 14 10 10 17 12 12 18 12 12 20 17 17 21 13 13 16 11 11 14 13 13 23 15 15 22 16 16 23 18 18 20 19 19 21 2 2 2 3 3 4 1 1 1 1 1 1 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 6 9 12 9 12 12 10 25 25 13 27 27 8 18 18 14 15 15 17 19 19 18 26 26 20 28 28 21 24 24 16 29 29 14 22 22 23 30 30 22 31 31 23 32 32 20 33 33 21 34 34 3 4 16 4 16 16 122.2526 105.67 109.407 105.1711 109.6294 102.8073 118.3289 118.815 108.6378 113.1062 112.1085 111.9144 125.4153 117.3724 117.2121 120.06 119.5372 120.398 121.4878 118.2514 120.0628 118.9215 121.6462 119.4322 120.2512 119.9802 119.7682 120.9659 118.004 121.0201 119.2991 119.6987 121.0009 119.4346 119.4205 121.1431 119.6078 120.5262 119.8658 120.113 119.9944 119.8921 119.265 121.4541 119.2789 119.1694 119.6533 121.1773 120.7862 119.7477 119.4605 103.4901 103.4645 116.7269 103.5857 114.7539 113.2602 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 6 6 12 12 5 5 6 6 9 9 1 1 25 25 9 9 27 27 7 7 8 8 1 1 15 15 1 1 14 14 10 10 19 19 10 10 17 17 12 12 26 26 12 12 28 28 21 21 24 24 17 17 24 24 17 17 17 21 21 21 11 11 14 14 13 13 30 30 15 15 31 31 16 16 32 32 1 1 1 1 1 1 1 1 1 1 1 1 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 9 9 9 9 9 9 12 12 12 12 12 12 10 10 10 10 13 13 13 13 18 18 18 18 14 14 14 14 15 15 15 15 17 17 17 17 19 19 19 19 18 18 18 18 20 20 20 20 17 17 17 17 21 21 21 21 24 24 24 24 24 24 22 22 22 22 23 23 23 23 22 22 22 22 23 23 23 23 10 25 10 25 10 25 14 15 14 15 14 15 13 27 13 27 17 19 17 19 14 22 14 22 18 26 18 26 20 28 20 28 16 29 16 29 23 30 23 30 11 22 11 22 22 31 22 31 13 29 13 29 23 32 23 32 2 3 4 2 3 4 20 33 20 33 21 34 21 34 18 33 18 33 19 34 19 34 -143.6107 -8.3002 -13.0441 122.2664 101.7012 -122.9882 171.1581 -9.6354 34.576 -146.2175 -76.8943 102.3122 -92.6172 35.0664 127.9462 -104.3702 -33.2622 151.8496 -161.0472 24.0646 -175.1384 5.3434 4.6967 -174.8215 178.5585 -1.5392 -0.6411 179.2612 -178.8186 1.3977 0.3852 -179.3985 -175.7308 3.8607 -0.9339 178.6576 174.9785 -4.8619 0.015 -179.8254 -179.17 0.3397 0.9255 -179.5648 0.1881 179.9166 179.9722 -0.2992 0.9267 -178.6593 -177.9375 2.4765 0.0059 -179.4719 178.8358 -0.642 -174.1916 -52.8739 65.7951 6.9448 128.2625 -113.0685 179.7317 -0.2094 0.2219 -179.7192 0.9361 -179.924 -179.2224 -0.0825 -0.4849 179.4553 179.7863 -0.2735 -0.9485 179.9092 178.5408 -0.6015 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 180 204 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 34 34 34 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= 14196 NPrTT= 73686 LenC2= 12435 LenP2D= 39468. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 6.25D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Using GEDIIS/GDIIS optimizer. local minimum Step number 61 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00143 0.00373 0.00625 0.00698 0.00864 0.01245 0.01439 0.01533 0.01640 0.01677 0.01830 0.01968 0.02025 0.02051 0.02070 0.02079 0.02101 0.02104 0.02123 0.02126 0.02131 0.02146 0.02219 0.02243 0.02509 0.03171 0.04324 0.05654 0.06470 0.09685 0.10315 0.10514 0.11000 0.11717 0.15124 0.15827 0.15938 0.15987 0.16017 0.16020 0.16030 0.16063 0.16431 0.18484 0.21102 0.22011 0.22048 0.23168 0.23492 0.23601 0.24068 0.24620 0.24955 0.24985 0.25070 0.25229 0.25869 0.26075 0.27164 0.27904 0.29655 0.31468 0.32222 0.33570 0.33742 0.33898 0.34008 0.34548 0.34578 0.34646 0.34745 0.34837 0.37382 0.39111 0.41175 0.41264 0.41661 0.42445 0.43377 0.44677 0.44890 0.45477 0.45571 0.45670 0.45973 0.46524 0.48131 0.53010 0.54575 0.56382 0.66946 0.67541 0.91275 0.95959 1.68099 3.23695 RFO step: Lambda=-1.02969662D-07. 1 2 3 0.00160128 0.00000101 0.00000000 0.00000054 0.00000023 0.00000023 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 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 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 3.09672 3.50878 8.92174 3.58790 2.68201 2.66236 2.68808 2.43410 2.44548 2.44517 1.98450 2.72894 3.18229 2.80692 2.64653 2.65433 2.68169 2.67939 2.66420 2.06445 2.67635 2.07297 2.65343 2.68693 2.84545 2.06684 2.67107 2.66829 2.07034 2.66647 2.06785 2.66377 2.06885 2.06579 2.06731 1.92503 1.99319 1.79521 0.83611 1.58811 2.29335 0.74488 1.23886 1.88021 2.02822 2.26673 1.98660 2.16494 2.06144 2.05679 2.08134 2.05808 2.14367 2.14488 2.02590 2.11223 2.04553 2.14541 2.09207 2.06973 2.07601 2.13712 2.11327 2.10337 2.06637 2.06858 2.08780 2.12680 2.06375 2.08562 2.13362 2.08853 2.07688 2.11767 2.10324 2.09083 2.08907 2.09147 2.09242 2.09930 2.07045 2.08573 2.12697 2.09225 2.09129 2.09960 1.86455 1.84192 1.95669 1.85864 1.97512 1.95813 -2.43675 0.14806 -0.75927 1.82553 -0.06002 2.52478 2.96471 -0.16198 1.02586 -2.10083 0.52785 -2.59884 -2.57808 0.49768 -3.13024 -0.05448 0.14387 -3.01779 -2.94251 0.17902 3.06454 -0.09773 -0.08321 3.03770 -3.11545 0.00591 0.01047 3.13184 3.12775 0.01293 0.00162 -3.11319 3.11535 -0.02393 -0.00522 3.13869 -3.11267 0.04465 0.00927 -3.11660 3.10267 -0.01764 -0.01934 -3.13965 -0.00722 -3.13858 3.10660 -0.02476 -0.00341 3.13580 -3.12451 0.01471 0.00798 -3.13423 3.12951 -0.01270 -2.25040 -0.14003 1.96368 0.91114 3.02152 -1.15796 -3.10760 0.02425 0.01245 -3.13889 -0.00461 3.12607 3.12088 -0.03163 0.00042 -3.13119 3.13179 0.00018 -0.00386 -3.13448 3.13835 0.00773 0.00006 -0.00008 -0.00003 -0.00005 0.00002 0.00004 0.00001 0.00003 0.00002 -0.00005 0.00001 0.00002 0.00008 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00002 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00003 0.00001 0.00003 -0.00010 0.00004 -0.00005 0.00000 -0.00001 -0.00001 0.00004 -0.00005 0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00002 0.00000 0.00003 -0.00004 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 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 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00002 0.00001 -0.00002 -0.00003 0.00003 0.00002 0.00000 -0.00002 0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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 0.00027 0.00001 0.00173 -0.00034 0.00006 0.00012 -0.00017 0.00000 -0.00003 -0.00006 -0.00003 -0.00008 -0.00013 -0.00003 0.00003 0.00001 -0.00002 -0.00001 -0.00002 0.00001 -0.00001 0.00000 -0.00003 0.00004 -0.00003 0.00000 0.00001 0.00000 0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00014 -0.00040 0.00009 -0.00072 -0.00020 -0.00038 0.00010 -0.00060 0.00008 0.00013 -0.00059 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-0.00002 -0.00003 -0.00001 -0.00005 0.00000 -0.00004 -0.00001 -0.00003 0.00063 -0.00009 0.00002 0.00004 0.00005 0.00003 0.00003 -0.00004 0.00001 0.00004 0.00057 -0.00003 0.00001 0.00001 0.00000 -0.00001 0.00005 0.00000 -0.00002 0.00000 0.00000 0.00001 -0.00005 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00016 0.00011 0.00006 -0.00010 -0.00003 -0.00014 0.00011 0.00009 0.00010 0.00002 0.00008 -0.00014 -0.00009 0.00001 0.00008 0.00008 -0.00008 0.00001 0.00001 -0.00003 0.00002 -0.00001 0.00003 -0.00002 0.00001 -0.00003 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00007 -0.00005 -0.00002 -0.00002 -0.00001 0.00003 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00002 -0.00002 0.00000 0.00001 0.00002 -0.00003 -0.00002 -0.00004 0.00004 -0.00001 0.00004 -0.00002 0.00074 0.00053 0.00083 0.00062 0.00084 0.00063 0.00003 -0.00018 -0.00013 -0.00034 -0.00009 -0.00030 0.00020 -0.00047 -0.00004 -0.00071 -0.00020 -0.00048 0.00036 0.00007 0.00018 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0.00000 0.00000 0.00004 -0.00005 -0.00003 0.00001 0.00002 0.00006 -0.00003 -0.00002 -0.00002 -0.00012 0.00014 0.00001 -0.00003 0.00003 0.00000 -0.00003 0.00003 0.00001 -0.00002 0.00001 0.00000 0.00002 -0.00002 -0.00007 -0.00002 0.00002 0.00001 -0.00001 0.00006 0.00028 0.00161 0.00065 0.00197 -0.00071 0.00061 0.00021 -0.00025 -0.00006 -0.00052 0.00123 0.00077 -0.00116 -0.00132 0.00023 0.00007 -0.00035 -0.00059 -0.00019 -0.00043 0.00007 0.00008 0.00001 0.00002 -0.00043 -0.00059 0.00005 -0.00011 0.00041 0.00037 -0.00007 -0.00011 -0.00023 -0.00013 0.00002 0.00012 0.00020 -0.00001 -0.00004 -0.00024 -0.00004 -0.00004 0.00012 0.00011 0.00008 0.00006 0.00012 0.00010 0.00004 -0.00006 0.00008 -0.00002 -0.00008 0.00003 -0.00012 -0.00001 0.00025 0.00017 0.00022 0.00029 0.00021 0.00026 0.00005 0.00005 0.00006 0.00006 0.00000 -0.00002 0.00020 0.00018 -0.00007 -0.00008 -0.00005 -0.00005 0.00006 0.00008 -0.00005 -0.00003 3.09698 3.50876 8.92410 3.58747 2.68210 2.66252 2.68797 2.43414 2.44548 2.44507 1.98449 2.72890 3.18273 2.80686 2.64656 2.65435 2.68166 2.67938 2.66423 2.06447 2.67632 2.07297 2.65340 2.68698 2.84537 2.06684 2.67108 2.66829 2.07035 2.66645 2.06785 2.66375 2.06884 2.06579 2.06731 1.92533 1.99290 1.79536 0.83529 1.58789 2.29283 0.74509 1.23834 1.88038 2.02837 2.26622 1.98695 2.16488 2.06144 2.05685 2.08135 2.05812 2.14363 2.14494 2.02579 2.11228 2.04555 2.14541 2.09205 2.06976 2.07598 2.13712 2.11328 2.10341 2.06632 2.06855 2.08781 2.12682 2.06381 2.08558 2.13360 2.08850 2.07676 2.11781 2.10325 2.09079 2.08910 2.09147 2.09239 2.09932 2.07046 2.08571 2.12697 2.09225 2.09131 2.09958 1.86448 1.84191 1.95671 1.85864 1.97511 1.95819 -2.43646 0.14966 -0.75862 1.82751 -0.06073 2.52539 2.96492 -0.16223 1.02581 -2.10134 0.52908 -2.59807 -2.57924 0.49636 -3.13001 -0.05441 0.14351 -3.01838 -2.94270 0.17860 3.06461 -0.09765 -0.08320 3.03772 -3.11588 0.00532 0.01053 3.13173 3.12815 0.01330 0.00155 -3.11330 3.11511 -0.02406 -0.00520 3.13881 -3.11247 0.04464 0.00923 -3.11684 3.10263 -0.01769 -0.01922 -3.13954 -0.00714 -3.13853 3.10672 -0.02466 -0.00337 3.13574 -3.12443 0.01468 0.00790 -3.13420 3.12938 -0.01272 -2.25015 -0.13985 1.96390 0.91143 3.02173 -1.15770 -3.10755 0.02430 0.01251 -3.13883 -0.00461 3.12604 3.12108 -0.03145 0.00035 -3.13126 3.13174 0.00013 -0.00380 -3.13440 3.13831 0.00771 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000098 0.000019 0.005740 0.001601 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.504966e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 1 1 2 3 4 7 8 9 9 10 10 11 12 12 13 13 14 14 15 15 16 16 16 17 18 19 19 20 20 21 21 22 23 5 6 9 12 24 24 24 11 11 10 25 13 27 18 14 15 17 19 18 26 20 28 17 21 24 29 22 23 30 22 31 23 32 33 34 1.6387 1.8568 4.7212 1.8986 1.4193 1.4089 1.4225 1.2881 1.2941 1.2939 1.0502 1.4441 1.684 1.4854 1.4005 1.4046 1.4191 1.4179 1.4098 1.0925 1.4163 1.097 1.4041 1.4219 1.5057 1.0937 1.4135 1.412 1.0956 1.411 1.0943 1.4096 1.0948 1.0932 1.094 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 5 5 5 6 6 9 1 1 10 9 9 13 7 7 8 1 1 14 10 10 17 12 12 18 12 12 20 17 17 21 13 13 16 11 11 14 13 13 23 15 15 22 16 16 23 18 18 20 19 19 21 2 2 2 3 3 4 1 1 1 1 1 1 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 6 9 12 9 12 12 10 25 25 13 27 27 8 18 18 14 15 15 17 19 19 18 26 26 20 28 28 21 24 24 16 29 29 14 22 22 23 30 30 22 31 31 23 32 32 20 33 33 21 34 34 3 4 16 4 16 16 110.2961 114.2011 102.8578 47.9056 90.992 131.3994 42.6783 70.9812 107.728 116.2085 129.874 113.824 124.0418 118.1118 117.8453 119.2518 117.9191 122.8232 122.8924 116.0757 121.0217 117.2004 122.9229 119.8667 118.587 118.9464 122.448 121.0816 120.514 118.3943 118.5209 119.6221 121.8568 118.2444 119.497 122.2475 119.6637 118.9965 121.3335 120.5068 119.7955 119.6951 119.8323 119.8869 120.2808 118.628 119.5034 121.8662 119.877 119.8218 120.2982 106.8308 105.5345 112.1098 106.4921 113.1662 112.1927 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 5 5 6 6 12 12 5 5 6 6 9 9 1 1 25 25 9 9 27 27 7 7 8 8 1 1 15 15 1 1 14 14 10 10 19 19 10 10 17 17 12 12 26 26 12 12 28 28 21 21 24 24 17 17 24 24 17 17 17 21 21 21 11 11 14 14 13 13 30 30 15 15 31 31 16 16 32 1 1 1 1 1 1 1 1 1 1 1 1 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 9 9 9 9 9 9 12 12 12 12 12 12 10 10 10 10 13 13 13 13 18 18 18 18 14 14 14 14 15 15 15 15 17 17 17 17 19 19 19 19 18 18 18 18 20 20 20 20 17 17 17 17 21 21 21 21 24 24 24 24 24 24 22 22 22 22 23 23 23 23 22 22 22 22 23 23 23 10 25 10 25 10 25 14 15 14 15 14 15 13 27 13 27 17 19 17 19 14 22 14 22 18 26 18 26 20 28 20 28 16 29 16 29 23 30 23 30 11 22 11 22 22 31 22 31 13 29 13 29 23 32 23 32 2 3 4 2 3 4 20 33 20 33 21 34 21 34 18 33 18 33 19 34 19 -139.6152 8.483 -43.5029 104.5954 -3.4388 144.6594 169.8654 -9.2808 58.7775 -120.3687 30.2434 -148.9028 -147.7133 28.5149 -179.3495 -3.1214 8.243 -172.9064 -168.5933 10.2573 175.5855 -5.5994 -4.7676 174.0475 -178.5021 0.3389 0.6001 179.4411 179.2066 0.7408 0.093 -178.3727 178.4962 -1.3708 -0.2991 179.8339 -178.3428 2.5582 0.531 -178.5679 177.7698 -1.0107 -1.1082 -179.8888 -0.4139 -179.8277 177.9951 -1.4186 -0.1956 179.6683 -179.0214 0.8425 0.4575 -179.5779 179.3075 -0.7279 -128.9387 -8.0229 112.5108 52.2045 173.1203 -66.346 -178.0523 1.3893 0.7135 -179.8449 -0.264 179.1105 178.8133 -1.8122 0.024 -179.4038 179.4383 0.0105 -0.2211 -179.5925 179.8144 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 351.2170095999998 AuxInfo=1/0/N:23,20,21,19,22,15,17,14,16,13,18,12,24,2,3,4,10,9,11,7,8,5,6,1/E:(14,15,16)(20,21)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,20.1,21.1,22.1,23.1/rA:34SFFFO1O1O1O1NNNC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;s1;s1;;;s1;s9;s7s8;s1;s10;s12;s12;;s13s16;s11s14;s13;s15;s16;s18s20;s19s21;s2s3s4s16;s9;s14;s10;s15;s17;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.276921 0.000000 6.409035 2.108903 0.000000 5.773236 2.111795 2.115505 0.000000 1.442232 8.360670 7.255221 6.720099 0.000000 1.446057 7.720301 7.147880 6.446970 2.529236 0.000000 6.272772 5.017598 5.923164 3.854390 7.307756 6.456883 0.000000 5.258807 4.675311 5.550159 3.883203 6.551919 5.094270 2.165511 0.000000 1.743589 6.421431 5.290205 5.206723 2.545297 2.539854 6.714080 5.534763 0.000000 2.721018 6.144204 5.257448 5.360232 3.763059 2.815461 6.906883 5.365450 1.419477 0.000000 5.201662 4.768520 5.467922 3.536665 6.336627 5.307956 1.217782 1.218995 5.619957 5.747432 0.000000 1.731301 6.357894 5.716406 4.606979 2.595531 2.602028 4.718306 4.125590 2.715847 3.621090 3.765177 0.000000 3.496342 4.846380 4.287903 4.309954 4.740302 3.542437 5.976484 4.353457 2.389784 1.444560 4.854071 3.756837 0.000000 2.713609 5.551086 5.361236 3.973652 3.875426 3.017857 3.570997 2.733083 3.369165 3.799348 2.490931 1.395155 3.443912 0.000000 2.711572 6.797165 6.003604 4.814134 2.912769 3.815369 4.942711 4.942346 3.626154 4.760247 4.263804 1.401196 4.917120 2.426555 0.000000 5.169906 2.426722 2.402786 2.386009 6.358439 5.484005 4.921984 3.763049 4.210502 3.755492 4.118709 4.621445 2.421115 3.912714 5.418435 0.000000 3.954432 3.684174 2.938468 3.013344 5.083979 4.391405 5.376209 4.140971 2.829762 2.486344 4.402681 3.705730 1.405216 3.345423 4.582842 1.400406 0.000000 4.010355 5.180372 5.290395 3.484891 5.002101 4.393099 2.309670 2.308725 4.590621 5.032308 1.480950 2.410196 4.435942 1.403225 2.782885 4.146490 3.982738 0.000000 4.481512 5.068055 5.021340 4.970623 5.819308 4.101972 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0.75740 0.52722 0.78526 0.88603 0.95221 0.17293 -0.04496 0.13303 1.17433 0.81404 0.74971 0.58143 0.86524 0.86475 0.90356 0.20294 0.19953 0.05999 1.17439 0.81400 0.75923 0.57677 0.76744 0.93212 0.91335 0.18002 0.15423 0.08963 1.17439 0.81410 0.75810 0.51351 0.83720 0.84058 0.94152 0.07099 0.11132 0.10676 1.17464 0.81374 0.82525 0.25573 0.77215 0.73943 0.86686 0.09451 0.09630 0.12063 0.47499 0.15552 0.49829 0.17452 0.48674 0.19844 0.50503 0.20448 0.50907 0.19562 0.51560 0.24074 0.51293 0.23193 0.51278 0.21991 0.50375 0.20263 0.51587 0.24417 0.9044 -1.7594 0.5026 2.0411 -163.9184 -154.6447 -125.7735 8.7061 13.2941 4.2493 -15.8062 -6.5325 22.3387 8.7061 13.2941 4.2493 -59.5802 -41.5779 6.7842 -17.2800 56.0267 -4.7011 -0.8644 15.4727 1.8725 21.1521 -4362.1457 -3032.3522 -1776.4477 577.7181 -273.9603 490.5689 -302.4614 -219.6776 -243.3302 -1254.9915 -1003.4024 -811.1675 -115.7334 -154.6953 134.2764 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 351.2170095999998 AuxInfo=1/0/N:23,21,19,17,16,13,24,2,3,4,9,10;20,22,15,14,18,12,11,7,8,6,5,1/E:(8,9,10);(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,11.2,12.2;1.3,2.3,3.3,4.3,5.3,6.3,8.1,9.1,11.1,12.3/rA:34S3FFFO1OO1O1N2N2NC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;s1;s1;;;;s9;s7s8;s1;s10;s12;s12;;s13s16;s11s14;s13;s15;s16;s18s20;s19s21;s2s3s4s16;s9;s14;s6;s15;s17;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.188102 0.000000 8.546657 2.270928 0.000000 8.558163 2.262544 2.268515 0.000000 1.638711 10.649488 9.891726 10.084126 0.000000 1.856765 8.060210 7.598711 7.855549 2.871203 0.000000 6.489366 9.854190 10.654293 9.559955 7.533508 6.420693 0.000000 5.393024 7.656706 8.375410 7.338028 6.766173 5.035467 2.280359 0.000000 4.721180 6.208786 4.918712 6.066119 5.596253 3.739560 9.337650 7.369821 0.000000 3.870615 6.015170 5.133103 5.870446 4.972862 2.700244 8.051476 6.103535 1.293927 0.000000 5.337835 8.918684 9.552852 8.573788 6.504255 5.220541 1.288072 1.294092 8.066105 6.784164 0.000000 1.898634 9.610438 9.390148 9.060622 2.770364 2.678517 4.778671 4.157377 6.144097 5.055629 3.754944 0.000000 4.615313 4.736481 4.197658 4.650057 5.964468 3.430577 7.519723 5.385495 2.325964 1.444094 6.284054 5.400503 0.000000 2.857410 8.753633 8.805167 8.242119 4.071528 3.070294 3.641654 2.760505 6.253523 5.037400 2.485142 1.400481 4.996168 0.000000 2.841674 10.975664 10.782352 10.456327 2.951455 3.743903 5.035675 5.021615 7.338556 6.305077 4.292180 1.404613 6.746504 2.463098 0.000000 6.775693 2.426986 2.433364 2.430796 8.247494 5.743630 8.248953 5.974947 4.191100 3.773860 7.152560 7.298597 2.426571 6.560200 8.683181 0.000000 5.885662 3.573501 2.779780 3.466050 7.243123 4.829370 8.472502 6.237255 2.791491 2.514958 7.277196 6.707208 1.419089 6.216073 8.080145 1.404134 0.000000 4.160067 9.474503 9.795414 9.046702 5.154562 4.318713 2.380848 2.382565 7.565311 6.314969 1.485357 2.398758 6.130880 1.409836 2.807285 7.453400 7.296898 0.000000 4.418093 5.028693 5.070107 5.021397 5.877026 3.183995 6.174189 4.041249 3.587076 2.428128 4.970595 4.691582 1.417874 4.009783 6.023908 2.820323 2.469431 4.970674 0.000000 4.166750 11.541862 11.591514 11.082661 4.355393 4.834302 4.202020 4.808559 8.486508 7.367482 3.789898 2.425380 7.619944 2.842197 1.416263 9.362729 8.929462 2.429010 6.695110 0.000000 6.649999 2.941883 3.734377 3.061261 8.193452 5.609568 7.042012 4.794968 5.011076 4.257666 6.029923 6.796338 2.815921 5.847096 8.140769 1.421861 2.460626 6.534288 2.442068 8.631963 0.000000 4.703045 10.863455 11.153867 10.451695 5.296439 5.081975 2.792229 3.658365 8.597824 7.383908 2.504333 2.804728 7.366078 2.472269 2.454742 8.825514 8.595732 1.413469 6.257669 1.411036 7.927091 0.000000 5.570471 4.284655 4.881366 4.363137 7.098339 4.476410 5.889661 3.654156 4.768193 3.733630 4.814873 5.529939 2.446581 4.553865 6.836596 2.450056 2.848073 5.226290 1.412000 7.288813 1.409607 6.596692 0.000000 8.160568 1.419260 1.408862 1.422473 9.621882 7.198919 9.491104 7.226520 5.185454 5.041094 8.452267 8.741153 3.817468 7.986735 10.134919 1.505745 2.527033 8.847338 4.325601 10.810251 2.514989 10.237470 3.814407 0.000000 4.490097 7.254247 5.913944 7.079870 5.078801 3.660201 9.713025 7.883584 1.050154 1.898576 8.444470 6.088419 3.215612 6.428586 7.159219 5.227854 3.832053 7.773270 4.324809 8.394360 5.984577 8.676031 5.609789 6.230160 0.000000 3.014143 7.688925 7.749921 7.151194 4.490838 2.910655 3.958886 2.413422 5.563310 4.324673 2.681303 2.194978 4.075665 1.092461 3.462989 5.494850 5.217128 2.171425 3.055382 3.934385 4.788779 3.453291 3.539683 6.906329 5.887643 0.000000 2.418290 7.345967 6.705182 7.141385 3.473556 1.041892 7.099533 5.462527 2.702583 1.683994 5.853674 3.561905 2.624086 3.806467 4.712092 5.025094 3.971480 5.107522 2.771819 5.822313 5.113595 5.999904 4.166011 6.427247 2.709810 3.384628 0.000000 2.914331 11.655383 11.292977 11.117980 2.406047 4.010108 6.117520 6.083219 7.486959 6.583089 5.387606 2.160500 7.228378 3.438939 1.096968 9.311583 8.575131 3.903237 6.675357 2.208224 8.896633 3.462481 7.621811 10.757346 7.155711 4.349129 4.946329 0.000000 6.332601 3.884816 2.442276 3.710679 7.567145 5.356828 9.498650 7.277184 2.500471 2.756509 8.281690 7.388999 2.178160 7.046213 8.742768 2.188366 1.093725 8.205983 3.453875 9.694305 3.461497 9.467388 3.941629 2.770567 3.520253 6.085772 4.393559 9.134740 0.000000 3.678055 6.092529 6.131233 6.089852 5.072241 2.337972 5.581014 3.655524 3.886471 2.606326 4.359782 3.773156 2.171792 3.168386 5.047238 3.915424 3.451256 4.151565 1.095575 5.713480 3.443841 5.351471 2.191555 5.420920 4.401083 2.378243 2.242642 5.702146 4.341935 0.000000 5.019474 12.621331 12.670215 12.176587 4.916834 5.746495 4.865733 5.780068 9.432164 8.347900 4.672837 3.419555 8.665724 3.936448 2.177927 10.446886 9.992281 3.423451 7.757890 1.094258 9.712744 2.172143 8.360474 11.899296 9.271010 5.028621 6.756727 2.548784 10.739203 6.755618 0.000000 7.580404 2.744200 4.088470 2.968918 9.151161 6.592673 7.162692 5.002526 6.085116 5.352320 6.287896 7.561360 3.910655 6.491597 8.873171 2.184389 3.446487 7.005449 3.436589 9.237093 1.094787 8.402041 2.177579 2.709588 7.069806 5.452972 6.160614 9.695276 4.361967 4.355279 10.308152 0.000000 5.795920 11.474424 11.927115 11.114241 6.352361 6.105051 2.456562 3.985772 9.594596 8.357811 2.704953 3.897529 8.246347 3.450779 3.456139 9.554884 9.435790 2.171364 7.057600 2.194249 8.552332 1.093169 7.242370 10.936151 9.708860 4.337037 7.015539 4.386537 10.352168 6.187159 2.530335 8.920862 0.000000 5.822253 4.984557 5.859410 5.101832 7.337654 4.803068 4.970836 2.796063 5.725721 4.601154 4.002169 5.413144 3.438142 4.257205 6.622910 3.444747 3.942007 4.649380 2.174138 6.866990 2.177088 6.008919 1.093971 4.690752 6.497840 3.339879 4.718077 7.510353 5.035538 2.525967 7.914450 2.513559 6.531247 0.000000 0.3164304 0.0983070 0.0777697 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= 260 261 261 261 261 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 14196 NPrTT= 73686 LenC2= 11107 LenP2D= 34335. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 6.76D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 253 253 253 253 253 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1661.45651475204 -1661.70388777647 -0.247373024430 -1661.99095037808 -0.287062601615 -1659.32358612211 2.667364255969 -1661.92888354365 -2.605297421535 -1662.19779566830 -0.268912124649 -1662.21828861696 -0.020492948668 -1662.22184976611 -0.003561149150 -1662.22275315478 -0.000903388669 -1662.22347583099 -0.000722676206 -1662.22352017495 -0.000044343961 -1662.22352351044 -0.000003335487 -1662.22363688948 -0.000113379037 -1662.22363877112 -0.000001881644 -1662.22363814364 0.000000627475 -1662.22363880103 -0.000000657385 -1662.22363888984 -0.000000088809 -1662.22363889247 -0.000000002633 -1662.22363889274 -0.000000000268 -1662.22363889282 -0.000000000083 -1662.22363889287 -0.000000000047 -1662.22363889 21 1.658339406425e+03 -8.742015595147e+03 3.006514458261e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 237306 IEndB= 237306 NGot= 402653184 MDV= 402504611 LenX= 402504611 LenY= 402432346 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 3.55827468e-01 -6.92214782e-01 1.97753160e-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 16 9 9 9 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.104682330 0.031527569 0.034432763 -0.045954771 0.043474015 -0.032733097 -0.023670611 -0.064573869 0.027181813 0.056619805 0.032029330 0.040472640 0.103510931 -0.110005823 0.117781935 0.057610279 0.044928983 -0.174236438 -0.018547701 0.079346777 0.051958641 -0.019094140 -0.014861084 -0.093650588 -0.050794991 -0.045462660 -0.011047894 0.004623479 0.023631085 0.001615527 0.030929888 -0.052664962 0.032559338 -0.013778179 0.050351334 0.031852002 0.002479980 -0.011606189 -0.007535111 -0.004728068 0.006368944 -0.017746892 0.007529947 -0.015028054 0.008943639 -0.005961611 0.003246508 0.004656291 0.002872067 -0.007000682 0.006478830 0.007422557 -0.013466162 0.009471464 0.004066692 -0.004498899 -0.001028762 0.001264845 0.000416852 0.007217998 -0.007988289 0.008965630 -0.004365072 -0.006099500 0.014584109 0.001232698 -0.003432592 0.006221213 -0.008161377 0.015244901 -0.010861105 -0.032836281 0.012979590 0.010453201 0.005615687 0.001062315 0.001105867 0.004430976 -0.005412696 -0.004898271 0.003500994 -0.000743355 0.001056300 -0.002868316 0.001194179 -0.000561158 0.000367179 0.002761950 -0.002111446 -0.002648846 0.000348441 -0.000317820 0.001002514 -0.002098059 0.001231705 0.002148990 0.000494287 -0.002024839 -0.002442588 -0.000029240 0.001003600 -0.001620655 0.174236438 0.036841977 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1662.38464682856 -1662.38466901320 -0.000022184643 -1662.38464146704 0.000027546160 -1662.38466969713 -0.000028230095 -1662.38467117501 -0.000001477879 -1662.38467123645 -0.000000061433 -1662.38467129337 -0.000000056920 -1662.38467129555 -0.000000002186 -1662.38467129605 -0.000000000502 -1662.38467129611 -0.000000000057 -1662.38467129611 0.000000000000 -1662.38467130 11 1.655795815320e+03 -8.117239914100e+03 2.696811036180e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 237306 IEndB= 237306 NGot= 402653184 MDV= 402504611 LenX= 402504611 LenY= 402432346 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.238527 -24.322322 -24.316319 -24.314389 -18.822354 -18.821349 -18.778008 -18.768750 -14.232535 -14.112748 -14.086728 -10.169183 -10.000013 -9.989024 -9.977299 -9.974760 -9.966053 -9.963488 -9.962725 -9.960761 -9.957231 -9.956936 -9.956360 -9.952865 -7.832792 -5.853617 -5.851920 -5.845443 -1.203280 -1.130822 -1.129479 -1.121730 -0.997440 -0.975574 -0.943998 -0.888263 -0.842402 -0.840245 -0.772444 -0.766345 -0.741719 -0.737913 -0.680636 -0.668955 -0.659636 -0.658546 -0.596707 -0.591098 -0.578324 -0.552005 -0.533086 -0.529265 -0.525833 -0.520348 -0.496449 -0.489451 -0.482652 -0.479605 -0.475236 -0.457553 -0.451503 -0.445265 -0.439128 -0.429536 -0.427659 -0.423819 -0.404944 -0.402994 -0.401263 -0.383953 -0.381422 -0.380040 -0.372681 -0.372310 -0.366717 -0.363520 -0.360285 -0.358449 -0.356993 -0.348550 -0.321558 -0.291112 -0.283536 -0.281923 -0.280077 -0.278195 -0.276236 -0.260505 -0.257986 -0.250542 -0.236984 -0.222651 -0.162465 -0.159124 -0.112898 -0.101284 -0.077244 -0.066696 -0.061435 -0.035381 -0.027572 0.017366 0.026556 0.028444 0.039312 0.044702 0.056085 0.074370 0.088133 0.095432 0.097948 0.107456 0.108847 0.120034 0.129236 0.139027 0.139806 0.153584 0.156205 0.171374 0.174785 0.187798 0.193619 0.206616 0.216027 0.216569 0.222859 0.228649 0.231170 0.242063 0.259322 0.268640 0.270816 0.278065 0.282659 0.289496 0.292787 0.299484 0.300421 0.307327 0.318033 0.324068 0.336397 0.340462 0.341112 0.343889 0.355437 0.358160 0.360870 0.363633 0.367070 0.373789 0.377242 0.379348 0.385570 0.387894 0.401811 0.412608 0.421983 0.427149 0.436385 0.442168 0.452127 0.464584 0.471465 0.478627 0.491234 0.499521 0.502876 0.515824 0.519975 0.525910 0.544494 0.561416 0.566726 0.572148 0.588101 0.596288 0.605991 0.622069 0.634214 0.641416 0.652519 0.657157 0.660787 0.669062 0.678482 0.686488 0.707835 0.724637 0.740404 0.745842 0.752333 0.760159 0.768043 0.773608 0.792527 0.807229 0.823429 0.852565 0.860663 0.872624 0.894737 0.904601 0.911993 0.923591 0.938785 0.941233 0.960561 0.961882 0.976900 0.987312 1.004512 1.028879 1.043652 1.055041 1.060066 1.065866 1.072599 1.100169 1.130584 1.138893 1.161911 1.190338 1.209612 1.231412 1.292440 1.294914 1.327007 1.352922 1.378703 1.422502 1.433956 1.474065 1.537428 1.615554 1.737780 1.758125 1.849479 2.169839 5.013624 5.060784 5.098563 7.349908 22.186330 22.225880 22.384644 22.502935 22.517512 22.520571 22.527432 22.599533 22.611204 22.647447 22.654762 22.736797 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0.42301 -0.03244 0.45357 -0.16474 -0.02300 0.00311 0.00317 0.00661 -0.04835 -0.00418 0.00669 -0.06054 -0.01401 0.04495 -0.10775 -0.00765 -0.01252 0.01027 0.05639 0.05388 0.06650 -0.01643 -0.01513 -0.04162 -0.01563 0.01088 0.02129 0.02095 0.00017 0.03150 0.02607 0.00114 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74126 1.22700 0.98204 1.00268 1.16304 0.78025 1.80037 1.79424 1.79277 0.20893 0.21040 0.21146 0.73900 0.65544 0.62173 0.42879 0.40272 0.47918 1.13104 0.86123 1.03115 0.91443 1.37773 1.33221 1.19654 0.47134 0.46283 0.38303 1.13102 0.86123 1.03128 0.91079 1.39825 1.11008 1.40288 0.48434 0.33052 0.49847 1.13104 0.86123 1.03151 0.91413 1.31733 1.36692 1.22059 0.43938 0.48271 0.39670 1.13286 0.85892 0.98089 1.01846 0.96638 1.15113 1.13812 0.35394 0.47370 0.48776 1.13261 0.85920 0.95555 0.97734 1.18385 1.21906 0.94176 0.46590 0.51271 0.38539 1.13277 0.85881 0.99302 0.93141 1.27376 0.92613 1.08313 0.40957 0.20672 0.37634 1.13274 0.85884 0.98785 0.93642 0.92853 1.32940 1.03175 0.22667 0.43298 0.35502 1.16008 0.83013 0.91593 0.90647 1.12323 0.89228 0.79457 0.29282 0.07093 0.26788 1.15990 0.83013 0.89647 0.81291 1.11496 0.92729 0.81561 0.35486 -0.01309 0.30762 1.15967 0.83046 0.89526 0.64848 0.96820 0.97543 0.96246 0.13935 0.11163 0.28383 1.17446 0.81388 0.74857 0.60753 0.91467 0.83844 0.81433 0.00017 -0.03132 0.22902 1.17439 0.81397 0.76806 0.35298 0.88303 0.88252 0.81384 -0.08351 -0.08910 0.21757 1.17436 0.81395 0.75672 0.54881 0.95571 0.89964 0.76661 0.19338 0.01385 0.19154 1.17442 0.81403 0.75961 0.56708 0.91111 0.94754 0.74182 0.07009 0.05283 0.19379 1.17429 0.81403 0.75728 0.40370 0.86701 0.93727 0.82415 -0.13034 -0.21452 0.23154 1.17435 0.81395 0.75295 0.60381 0.91107 0.97210 0.73445 0.11769 0.17392 0.19628 1.17441 0.81398 0.77069 0.34949 0.87556 0.85291 0.84304 -0.12926 -0.13470 0.18998 1.17443 0.81396 0.76161 0.57936 0.97057 0.90973 0.71873 0.16057 0.03261 0.21727 1.17442 0.81414 0.75812 0.53200 0.93337 0.90343 0.76625 0.14153 -0.07273 0.22202 1.17442 0.81399 0.75973 0.56825 0.93972 0.92870 0.72877 0.11710 0.08316 0.20872 1.17440 0.81406 0.75861 0.56412 0.88695 0.97081 0.75022 0.08121 0.15653 0.19590 1.17440 0.81409 0.75822 0.53723 0.90758 0.95769 0.74410 -0.05196 0.12947 0.21670 1.17488 0.81372 0.81583 0.35076 0.90098 0.68906 0.69494 0.10604 0.10199 0.07860 0.50254 0.22216 0.50534 0.19935 0.44170 0.15655 0.50176 0.19416 0.50306 0.18607 0.50478 0.19489 0.51227 0.23575 0.51029 0.21764 0.50581 0.20286 0.50953 0.21454 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 S F F F O O O O N N N C C C C C C C C C C C C C H H H H H H H H H H 0.758695 -0.161536 -0.158875 -0.161550 -0.562176 -0.633367 -0.191659 -0.220213 -0.254324 -0.206670 0.025228 -0.109753 0.266249 -0.314552 -0.232341 0.335597 -0.450577 0.393908 -0.338839 -0.172539 -0.322568 -0.352795 -0.187505 0.273200 0.275296 0.295316 0.401753 0.304085 0.310869 0.300334 0.251984 0.272063 0.291332 0.275929 0.00000 7.27345363e-01 -5.29360486e-03 4.91892823e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.8487 -0.0135 1.2503 2.2318 -160.8571 -153.9994 -144.5759 10.4793 0.6568 3.2277 -7.7129 -0.8553 8.5683 10.4793 0.6568 3.2277 247.0482 -46.2259 21.5632 3.5172 153.8556 71.4339 44.6104 40.7286 -17.4640 49.4839 -9573.8356 -4497.6202 -2111.9836 -810.5803 -1949.0341 -1057.5349 -512.6063 -1964.1835 -527.3968 -2297.8002 -1912.1938 -1062.9181 -87.4060 -689.6444 -309.5178 0 -1662.3846713 4.924E-9 2.938E-5 -5.7343864,-0.6358984,6.3702848,7.7910826,0.4883436,2.3996813 C01 [X(C13H10F3N3O4S1)] 0.7273454 -0.0052936 0.4918928 @ -0.000019983 0.000064330 -0.000094667 -0.000012328 0.000011779 -0.000013223 -0.000016217 -0.000035752 -0.000010529 -0.000010880 0.000009573 0.000005074 0.000047161 -0.000031636 0.000023451 -0.000029393 -0.000026117 0.000084145 0.000006629 0.000027535 -0.000006134 -0.000021992 0.000002972 -0.000007162 0.000052273 0.000067427 0.000032723 -0.000073353 -0.000048415 -0.000093413 0.000046124 -0.000055006 0.000035947 -0.000024382 -0.000039847 -0.000030165 -0.000032396 0.000001417 -0.000004346 0.000002893 -0.000029064 0.000020417 0.000010194 0.000014095 0.000002780 -0.000026589 -0.000035480 0.000001927 -0.000012692 0.000014679 -0.000004137 -0.000027405 0.000044114 -0.000018399 0.000007757 0.000012570 -0.000008430 -0.000008408 -0.000008127 0.000003745 0.000019366 0.000031765 -0.000005577 0.000006349 -0.000008693 0.000005960 -0.000008135 -0.000012083 0.000003620 0.000069564 0.000039007 0.000009452 0.000001427 0.000001533 0.000016399 -0.000007638 0.000005285 -0.000010081 0.000067341 0.000005089 0.000042528 -0.000005548 -0.000008414 0.000001884 0.000001076 0.000004507 0.000001198 0.000003711 -0.000011419 0.000011072 0.000001148 -0.000006249 0.000001602 -0.000000834 -0.000000664 -0.000000266 -0.000000656 -0.000002708 0.000003935 -0.000004183 0.000002000 -0.000001329 351.2170095999998 AuxInfo=1/0/N:23,21,19,17,16,13,24,2,3,4,9,10;20,22,15,14,18,12,11,7,8,6,5,1/E:(8,9,10);(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,11.2,12.2;1.3,2.3,3.3,4.3,5.3,6.3,8.1,9.1,11.1,12.3/rA:34S3FFFO1OO1O1N2N2NC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;s1;s1;;;;s9;s7s8;s1;s10;s12;s12;;s13s16;s11s14;s13;s15;s16;s18s20;s19s21;s2s3s4s16;s9;s14;s6;s15;s17;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000292023 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C13H10F3N3O4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 351.2170095999998 0 1 AuxInfo=1/0/N:23,21,19,17,16,13,24,2,3,4,9,10;20,22,15,14,18,12,11,7,8,6,5,1/E:(8,9,10);(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,11.2,12.2;1.3,2.3,3.3,4.3,5.3,6.3,8.1,9.1,11.1,12.3/rA:34S3FFFO1OO1O1N2N2NC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;s1;s1;;;;s9;s7s8;s1;s10;s12;s12;;s13s16;s11s14;s13;s15;s16;s18s20;s19s21;s2s3s4s16;s9;s14;s6;s15;s17;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11503.inp" -scrdir="/scratch/" chk=000292023-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 000292023 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 32 19 19 19 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 0 1 1 1 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000179 0.000048 0.096295 0.029530 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.259198e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2102.2483866519 268 628 268 92 92 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 34 34 34 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 0 351.2170095999998 AuxInfo=1/0/N:23,21,19,17,16,13,24,2,3,4,9,10;20,22,15,14,18,12,11,7,8,6,5,1/E:(8,9,10);(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,11.2,12.2;1.3,2.3,3.3,4.3,5.3,6.3,8.1,9.1,11.1,12.3/rA:34S3FFFO1OO1O1N2N2NC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;s1;s1;;;;s9;s7s8;s1;s10;s12;s12;;s13s16;s11s14;s13;s15;s16;s18s20;s19s21;s2s3s4s16;s9;s14;s6;s15;s17;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.188103 0.000000 8.546657 2.270928 0.000000 8.558163 2.262543 2.268516 0.000000 1.638712 10.649488 9.891726 10.084126 0.000000 1.856764 8.060210 7.598711 7.855548 2.871204 0.000000 6.489365 9.854192 10.654294 9.559955 7.533508 6.420693 0.000000 5.393023 7.656707 8.375410 7.338028 6.766172 5.035466 2.280360 0.000000 4.721180 6.208786 4.918711 6.066119 5.596253 3.739560 9.337651 7.369821 0.000000 3.870615 6.015170 5.133103 5.870446 4.972863 2.700244 8.051477 6.103535 1.293928 0.000000 5.337835 8.918685 9.552852 8.573788 6.504256 5.220542 1.288072 1.294092 8.066106 6.784165 0.000000 1.898633 9.610438 9.390148 9.060622 2.770364 2.678517 4.778671 4.157377 6.144097 5.055629 3.754944 0.000000 4.615313 4.736481 4.197657 4.650056 5.964468 3.430577 7.519724 5.385496 2.325964 1.444093 6.284055 5.400503 0.000000 2.857410 8.753634 8.805167 8.242118 4.071529 3.070294 3.641654 2.760504 6.253524 5.037401 2.485142 1.400482 4.996169 0.000000 2.841674 10.975664 10.782352 10.456326 2.951455 3.743903 5.035674 5.021614 7.338556 6.305077 4.292179 1.404613 6.746504 2.463098 0.000000 6.775693 2.426986 2.433364 2.430796 8.247494 5.743630 8.248954 5.974948 4.191100 3.773861 7.152561 7.298598 2.426572 6.560200 8.683182 0.000000 5.885662 3.573501 2.779780 3.466049 7.243124 4.829370 8.472503 6.237255 2.791492 2.514959 7.277197 6.707208 1.419089 6.216073 8.080145 1.404134 0.000000 4.160067 9.474503 9.795413 9.046701 5.154561 4.318713 2.380848 2.382564 7.565311 6.314968 1.485357 2.398758 6.130880 1.409835 2.807285 7.453400 7.296897 0.000000 4.418093 5.028693 5.070107 5.021397 5.877027 3.183995 6.174190 4.041249 3.587076 2.428128 4.970595 4.691583 1.417875 4.009784 6.023908 2.820323 2.469432 4.970674 0.000000 4.166749 11.541862 11.591514 11.082660 4.355393 4.834302 4.202020 4.808558 8.486508 7.367482 3.789898 2.425380 7.619945 2.842197 1.416262 9.362729 8.929462 2.429010 6.695110 0.000000 6.649999 2.941884 3.734377 3.061261 8.193452 5.609568 7.042012 4.794968 5.011076 4.257666 6.029923 6.796338 2.815921 5.847096 8.140769 1.421861 2.460626 6.534287 2.442067 8.631962 0.000000 4.703045 10.863456 11.153868 10.451695 5.296439 5.081975 2.792229 3.658365 8.597824 7.383908 2.504333 2.804728 7.366078 2.472269 2.454741 8.825515 8.595733 1.413470 6.257669 1.411036 7.927091 0.000000 5.570471 4.284656 4.881367 4.363137 7.098339 4.476409 5.889662 3.654155 4.768194 3.733629 4.814873 5.529939 2.446581 4.553865 6.836595 2.450057 2.848073 5.226289 1.411999 7.288813 1.409607 6.596692 0.000000 8.160569 1.419260 1.408862 1.422472 9.621882 7.198919 9.491105 7.226520 5.185455 5.041094 8.452268 8.741153 3.817469 7.986736 10.134919 1.505745 2.527033 8.847338 4.325601 10.810251 2.514989 10.237471 3.814408 0.000000 4.490098 7.254248 5.913945 7.079871 5.078802 3.660201 9.713026 7.883584 1.050155 1.898577 8.444471 6.088420 3.215613 6.428587 7.159219 5.227855 3.832054 7.773270 4.324810 8.394360 5.984577 8.676031 5.609790 6.230161 0.000000 3.014143 7.688925 7.749920 7.151193 4.490838 2.910655 3.958887 2.413422 5.563310 4.324673 2.681304 2.194978 4.075665 1.092461 3.462989 5.494850 5.217127 2.171425 3.055382 3.934385 4.788779 3.453291 3.539682 6.906329 5.887643 0.000000 2.418290 7.345968 6.705182 7.141385 3.473556 1.041892 7.099534 5.462526 2.702584 1.683994 5.853675 3.561905 2.624086 3.806468 4.712092 5.025095 3.971481 5.107521 2.771820 5.822313 5.113595 5.999904 4.166011 6.427248 2.709811 3.384628 0.000000 2.914331 11.655383 11.292977 11.117980 2.406046 4.010108 6.117520 6.083219 7.486960 6.583090 5.387607 2.160500 7.228379 3.438939 1.096969 9.311584 8.575132 3.903237 6.675357 2.208223 8.896633 3.462481 7.621811 10.757346 7.155711 4.349130 4.946329 0.000000 6.332601 3.884816 2.442275 3.710679 7.567145 5.356827 9.498650 7.277184 2.500471 2.756509 8.281690 7.388999 2.178159 7.046213 8.742768 2.188366 1.093726 8.205982 3.453875 9.694305 3.461497 9.467388 3.941629 2.770567 3.520254 6.085772 4.393560 9.134741 0.000000 3.678054 6.092530 6.131233 6.089852 5.072241 2.337971 5.581015 3.655524 3.886471 2.606326 4.359783 3.773156 2.171792 3.168386 5.047237 3.915424 3.451257 4.151565 1.095575 5.713479 3.443841 5.351471 2.191556 5.420921 4.401084 2.378242 2.242641 5.702145 4.341935 0.000000 5.019474 12.621331 12.670214 12.176586 4.916834 5.746494 4.865732 5.780067 9.432164 8.347899 4.672837 3.419555 8.665724 3.936448 2.177927 10.446886 9.992280 3.423451 7.757890 1.094257 9.712744 2.172142 8.360473 11.899296 9.271010 5.028621 6.756727 2.548784 10.739203 6.755618 0.000000 7.580403 2.744200 4.088470 2.968917 9.151161 6.592673 7.162693 5.002526 6.085116 5.352319 6.287896 7.561360 3.910655 6.491596 8.873171 2.184388 3.446486 7.005449 3.436588 9.237093 1.094787 8.402041 2.177579 2.709588 7.069807 5.452971 6.160614 9.695276 4.361967 4.355279 10.308151 0.000000 5.795920 11.474425 11.927116 11.114241 6.352361 6.105051 2.456561 3.985772 9.594597 8.357811 2.704953 3.897530 8.246348 3.450780 3.456140 9.554884 9.435791 2.171365 7.057600 2.194250 8.552332 1.093170 7.242369 10.936151 9.708861 4.337038 7.015539 4.386537 10.352168 6.187159 2.530335 8.920862 0.000000 5.822253 4.984558 5.859411 5.101831 7.337655 4.803068 4.970836 2.796063 5.725722 4.601155 4.002170 5.413145 3.438143 4.257205 6.622910 3.444748 3.942008 4.649380 2.174138 6.866991 2.177088 6.008919 1.093971 4.690752 6.497842 3.339879 4.718078 7.510354 5.035538 2.525968 7.914450 2.513559 6.531247 0.000000 C13H10F3N3O4S 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 0 351.2170095999998 AuxInfo=1/0/N:23,21,19,17,16,13,24,2,3,4,9,10;20,22,15,14,18,12,11,7,8,6,5,1/E:(8,9,10);(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,11.2,12.2;1.3,2.3,3.3,4.3,5.3,6.3,8.1,9.1,11.1,12.3/rA:34S3FFFO1OO1O1N2N2NC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;s1;s1;;;;s9;s7s8;s1;s10;s12;s12;;s13s16;s11s14;s13;s15;s16;s18s20;s19s21;s2s3s4s16;s9;s14;s6;s15;s17;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3164304 0.0983070 0.0777697 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= 14196 NPrTT= 73686 LenC2= 11107 LenP2D= 34335. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 6.76D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 251 251 251 251 252 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1661.62881980281 -1659.94264919364 1.686170609174 -1658.97611840518 0.966530788457 -1660.04937869471 -1.073260289530 -1662.23417992342 -2.184801228709 -1662.13006675042 0.104113172998 -1662.14861335483 -0.018546604411 -1662.37767300896 -0.229059654126 -1662.37571344256 0.001959566398 -1662.37386406341 0.001849379150 -1662.38428924149 -0.010425178077 -1662.38469870562 -0.000409464134 -1662.38471547255 -0.000016766930 -1662.38471819441 -0.000002721858 -1662.38468102759 0.000037166817 -1662.38468367775 -0.000002650158 -1662.38467881734 0.000004860407 -1662.38468389727 -0.000005079929 -1662.38468469112 -0.000000793848 -1662.38468471253 -0.000000021410 -1662.38468471973 -0.000000007204 -1662.38468471988 -0.000000000150 -1662.38468471997 -0.000000000089 -1662.38468471999 -0.000000000016 -1662.38468472 24 1.655795727414e+03 -8.117239843833e+03 2.696811045047e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 237742 IEndB= 237742 NGot= 402653184 MDV= 402504175 LenX= 402504175 LenY= 402431910 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 402652572 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 670000000 NMat= 105 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 105 NMatS0= 105 NMatT0= 0 NMatD0= 105 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.62D-14 1.00D-09 XBig12= 9.10D+02 1.40D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.62D-14 1.00D-09 XBig12= 9.11D+02 9.68D+00. 102 vectors produced by pass 2 Test12= 1.62D-14 1.00D-09 XBig12= 2.44D+00 2.39D-01. 102 vectors produced by pass 3 Test12= 1.62D-14 1.00D-09 XBig12= 3.34D-03 8.87D-03. 98 vectors produced by pass 4 Test12= 1.62D-14 1.00D-09 XBig12= 1.22D-06 8.88D-05. 28 vectors produced by pass 5 Test12= 1.62D-14 1.00D-09 XBig12= 6.89D-11 5.37D-07. 3 vectors produced by pass 6 Test12= 1.62D-14 1.00D-09 XBig12= 9.79D-15 9.94D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 537 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 212.83 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 272.576 -7.642 273.626 -7.552 -7.313 92.290 548.260 -27.716 653.962 -13.492 -34.081 168.716 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3837.400S 2018-04-10T14:38:58.000+02:00 -88.23852 -24.32232 -24.31632 -24.31439 -18.82235 -18.82134 -18.77800 -18.76875 -14.23253 -14.11275 -14.08673 -10.16918 -10.00001 -9.98902 -9.97730 -9.97476 -9.96605 -9.96350 -9.96274 -9.96076 -9.95724 -9.95693 -9.95636 -9.95288 -7.83279 -5.85361 -5.85192 -5.84544 -1.20328 -1.13082 -1.12948 -1.12173 -0.99744 -0.97557 -0.94400 -0.88826 -0.84241 -0.84025 -0.77244 -0.76634 -0.74172 -0.73791 -0.68064 -0.66895 -0.65964 -0.65855 -0.59671 -0.59110 -0.57833 -0.55200 -0.53309 -0.52927 -0.52584 -0.52035 -0.49645 -0.48945 -0.48266 -0.47960 -0.47524 -0.45755 -0.45150 -0.44526 -0.43913 -0.42954 -0.42766 -0.42382 -0.40494 -0.40300 -0.40126 -0.38395 -0.38142 -0.38004 -0.37268 -0.37231 -0.36672 -0.36352 -0.36028 -0.35846 -0.35699 -0.34855 -0.32156 -0.29111 -0.28353 -0.28192 -0.28008 -0.27819 -0.27623 -0.26050 -0.25798 -0.25054 -0.23698 -0.22265 -0.16247 -0.15912 -0.11290 -0.10128 -0.07724 -0.06670 -0.06143 -0.03539 -0.02756 0.01736 0.02656 0.02844 0.03931 0.04470 0.05609 0.07436 0.08814 0.09544 0.09795 0.10746 0.10885 0.12003 0.12924 0.13903 0.13981 0.15357 0.15621 0.17137 0.17479 0.18780 0.19362 0.20662 0.21601 0.21656 0.22286 0.22862 0.23117 0.24214 0.25933 0.26863 0.27079 0.27806 0.28266 0.28949 0.29278 0.29945 0.30042 0.30730 0.31804 0.32406 0.33641 0.34049 0.34108 0.34385 0.35544 0.35814 0.36085 0.36364 0.36706 0.37376 0.37722 0.37924 0.38556 0.38788 0.40181 0.41262 0.42199 0.42715 0.43640 0.44221 0.45218 0.46461 0.47151 0.47863 0.49124 0.49954 0.50288 0.51585 0.51999 0.52591 0.54451 0.56142 0.56674 0.57216 0.58810 0.59630 0.60600 0.62203 0.63425 0.64147 0.65250 0.65715 0.66081 0.66905 0.67849 0.68650 0.70785 0.72464 0.74040 0.74586 0.75231 0.76016 0.76806 0.77361 0.79253 0.80725 0.82341 0.85258 0.86066 0.87263 0.89474 0.90461 0.91200 0.92360 0.93878 0.94123 0.96055 0.96190 0.97689 0.98729 1.00448 1.02890 1.04367 1.05498 1.06008 1.06589 1.07262 1.10014 1.13058 1.13892 1.16194 1.19032 1.20962 1.23142 1.29247 1.29489 1.32702 1.35291 1.37873 1.42250 1.43396 1.47406 1.53742 1.61556 1.73778 1.75812 1.84945 2.16980 5.01363 5.06078 5.09856 7.34990 22.18633 22.22588 22.38465 22.50294 22.51752 22.52057 22.52743 22.59954 22.61120 22.64745 22.65476 22.73680 22.73891 31.31552 31.32162 31.47140 41.40719 41.43124 41.48442 41.53694 52.88471 52.92280 53.04639 191.58824 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 S F F F O O O O N N N C C C C C C C C C C C C C H H H H H H H H H H 0.758698 -0.161528 -0.158888 -0.161538 -0.562154 -0.633355 -0.191665 -0.220222 -0.254317 -0.206681 0.025252 -0.109923 0.266283 -0.314391 -0.232175 0.335647 -0.450671 0.393801 -0.338769 -0.172504 -0.322578 -0.352815 -0.187561 0.273185 0.275293 0.295242 0.401756 0.304042 0.310887 0.300297 0.251959 0.272076 0.291355 0.275961 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 S F F F O O O O N N N C C C C C C C C C C C C C 0.758698 -0.161528 -0.158888 -0.161538 -0.562154 -0.231600 -0.191665 -0.220222 0.020976 -0.206681 0.025252 -0.109923 0.266283 -0.019148 0.071867 0.335647 -0.139785 0.393801 -0.038473 0.079455 -0.050501 -0.061461 0.088400 0.273185 0.00000 8.23181331e-01 -2.49757307e-01 1.76578764e-01 2.72576264e+02 -7.64153581e+00 2.73625896e+02 -7.55186673e+00 -7.31337881e+00 9.22898994e+01 -2.9100 -0.0006 0.0017 0.0018 2.0048 5.6176 9.8031 12.7016 18.8835 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.2078 12.4497 18.8113 26.5536 33.6200 51.6286 59.6975 65.1827 95.4165 123.6581 129.3223 139.0376 145.6695 164.3167 185.7559 221.3640 226.6377 242.1588 283.8022 304.9907 306.5426 313.4370 325.4965 371.8338 390.9911 416.2554 424.3126 429.2271 459.0433 468.7406 509.6439 515.2225 519.2140 549.1048 602.4050 607.0411 638.0031 645.1186 670.5313 684.9527 691.0572 695.3171 700.5091 803.6653 815.6478 822.4221 853.4005 865.7437 899.1959 918.7616 941.9517 956.3792 964.9583 972.4552 982.9978 987.2769 996.3083 1008.8162 1017.1043 1022.0530 1047.8012 1057.0055 1076.7502 1099.2590 1110.3023 1135.5037 1165.5329 1195.5198 1214.9313 1267.8206 1274.1591 1283.1942 1303.5756 1363.6828 1369.1512 1403.3779 1405.6394 1421.2064 1447.9333 1448.8334 1471.7862 1477.4744 1588.5003 1595.0104 1597.6794 1611.5314 2729.1040 3135.8488 3143.6236 3158.2690 3162.9568 3176.1013 3178.6190 3183.6058 3187.3408 3204.1507 17.4429 9.4785 10.0945 6.5012 7.8918 10.4196 10.1543 9.9358 11.0092 6.7452 8.6717 7.5644 6.8232 6.4536 5.5766 9.8232 7.7131 7.6165 6.3820 7.6558 9.7509 6.9633 9.2204 8.0688 8.5392 4.5204 4.3739 5.0605 6.6945 5.0916 6.2412 10.7227 7.6472 13.1774 5.3002 10.6938 7.2952 6.1961 3.3269 9.4597 2.4067 6.5415 3.9896 9.5799 1.3808 1.3954 5.1657 17.1440 1.2415 1.4816 1.3917 1.2406 1.3525 1.5147 5.3226 5.2697 6.6035 1.3574 1.3581 4.6295 4.2228 1.9136 1.6942 3.1825 1.8497 2.0388 1.1190 1.1410 8.8685 1.3089 1.1651 3.5124 1.3814 2.0267 9.0920 8.1140 9.0008 2.9979 2.4516 2.5920 3.0939 2.3813 6.9113 6.1663 7.6821 6.3616 1.0766 1.0900 1.0920 1.0910 1.0922 1.0933 1.0984 1.0920 1.0966 1.0758 0.0009 0.0009 0.0021 0.0027 0.0053 0.0164 0.0213 0.0249 0.0591 0.0608 0.0854 0.0862 0.0853 0.1027 0.1134 0.2836 0.2334 0.2632 0.3029 0.4196 0.5399 0.4031 0.5756 0.6573 0.7691 0.4615 0.4640 0.5493 0.8311 0.6591 0.9551 1.6770 1.2146 2.3409 1.1332 2.3218 1.7496 1.5193 0.8813 2.6149 0.6772 1.8634 1.1535 3.6456 0.5412 0.5561 2.2166 7.5708 0.5914 0.7369 0.7275 0.6686 0.7420 0.8440 3.0303 3.0263 3.8620 0.8139 0.8278 2.8492 2.7315 1.2597 1.1573 2.2658 1.3435 1.5488 0.8956 0.9608 7.7126 1.2396 1.1144 3.4076 1.3830 2.2206 10.0418 9.4154 10.4780 3.5676 3.0283 3.2057 3.9486 3.0627 10.2751 9.2428 11.5534 9.7340 4.7242 6.3154 6.3584 6.4117 6.4379 6.4977 6.5384 6.5210 6.5641 6.5073 0.0870 0.2035 0.3365 0.4448 4.7001 0.2966 3.3912 3.6829 1.8995 2.9582 4.4806 7.6452 1.0718 12.5970 8.8890 5.2163 8.4435 1.6404 3.9563 1.8081 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