Gaussian 09 GINC-KIMIK2034 CBGUSER 000054048 EM64L-G09RevD.01 21-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 322.23146419999983 0 1 AuxInfo=1/0/N:16,17,18,14,15,19,11,12,20,13,10,4,9,8,7,5,6,3,2,1/E:(1,2,3)(4,5)(7,8)(16,17)/CRV:9.3,15.1,18.4,19.1/rA:42SS1P4FOOO1NNCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;s3;s3;;s1s3;s1;;s5s10;s6s10;s8;s10;s10;s13;s13;s13;s9;s4s7s9;s11;s11;s12;s12;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27516.inp" -scrdir="/scratch/" chk=000054048.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 000054048 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 32 32 31 19 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 30.9737634 18.9984033 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 1 1 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 2 3 3 3 4 5 6 7 8 9 9 10 10 10 10 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 8 9 3 5 6 8 20 11 12 20 13 19 20 11 12 14 15 21 22 23 24 16 17 18 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 1.6623 1.7049 1.9536 1.6306 1.6306 1.6608 1.3439 1.4243 1.4243 1.2244 1.4584 1.4523 1.3844 1.5411 1.5412 1.5408 1.5351 1.0954 1.0956 1.0955 1.0954 1.5324 1.5332 1.5324 1.0953 1.0959 1.096 1.0958 1.0957 1.0958 1.0893 1.0954 1.0985 1.0892 1.0985 1.0908 1.0952 1.1004 1.0858 1.0908 1.0948 1.0942 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 8 2 2 2 5 5 6 3 3 1 1 3 1 1 19 11 11 11 12 12 14 5 5 5 10 10 21 6 6 6 10 10 23 8 8 8 16 16 17 10 10 10 25 25 26 10 10 10 28 28 29 13 13 13 31 31 32 13 13 13 34 34 35 13 13 13 37 37 38 9 9 9 40 40 41 4 4 7 1 3 3 3 3 3 3 5 6 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 9 5 6 8 6 8 8 11 12 3 13 13 19 20 20 12 14 15 14 15 15 10 21 22 21 22 22 10 23 24 23 24 24 16 17 18 17 18 18 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 7 9 9 105.5554 114.3845 114.3902 117.2224 100.4719 104.2066 104.2179 118.6072 118.6067 109.5947 119.1098 117.2696 117.5138 121.2393 121.2469 109.5218 109.5846 109.5071 109.5807 109.5139 109.1186 111.0288 107.5899 108.6756 110.854 111.2925 107.2425 111.0291 108.668 107.5927 111.2943 110.8523 107.247 108.5669 109.3746 108.5911 110.1062 110.0642 110.1008 112.0509 110.9761 110.9699 107.5291 107.5133 107.5987 111.1675 111.1737 111.1711 107.6984 107.6899 107.7702 114.6217 112.2465 109.3998 110.5206 103.9302 105.3731 115.0933 109.1287 113.9527 105.6636 107.3576 104.8491 112.1855 108.1876 117.7261 103.9195 110.4283 103.0286 112.2867 107.9755 110.314 108.9823 109.0735 108.1081 115.4736 117.8559 126.6704 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 9 9 8 8 2 6 8 2 5 8 2 2 5 5 6 6 3 3 3 3 3 3 1 1 1 3 3 3 1 1 1 20 20 20 1 1 19 19 12 12 12 14 14 14 15 15 15 11 11 11 14 14 14 15 15 15 11 11 11 12 12 12 15 15 15 11 11 11 12 12 12 14 14 14 8 8 8 17 17 17 18 18 18 8 8 8 16 16 16 18 18 18 8 8 8 16 16 16 17 17 17 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 8 8 9 9 5 5 5 6 6 6 8 8 8 8 8 8 11 11 11 12 12 12 13 13 13 13 13 13 19 19 19 19 19 19 20 20 20 20 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 3 13 19 20 11 11 11 12 12 12 1 13 1 13 1 13 10 21 22 10 23 24 16 17 18 16 17 18 40 41 42 40 41 42 4 7 4 7 5 21 22 5 21 22 5 21 22 6 23 24 6 23 24 6 23 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 -160.9872 59.9988 -120.0072 60.0059 -73.4628 49.552 157.2766 73.4641 -49.5467 -157.2623 -87.3901 52.4682 40.1388 179.9971 145.0639 -75.0779 -57.9133 -179.378 64.8116 57.9018 -64.8204 179.3663 -74.3808 45.7863 165.9615 149.6584 -90.1744 30.0007 33.118 -87.0512 155.0094 -146.8952 92.9357 -25.0038 0.1089 179.9975 -179.8775 0.0111 56.5597 176.0919 -64.6398 -63.6754 55.8567 175.1251 176.6651 -63.8027 55.4656 -56.5552 64.6361 -176.0899 63.6823 -175.1264 -55.8524 -176.6564 -55.4652 63.8088 60.0787 -179.7014 -60.1166 -60.1205 60.0993 179.6841 179.9761 -59.804 59.7808 -60.0595 59.9136 179.9799 60.0508 -179.9761 -59.9098 179.9953 -60.0315 60.0347 82.7864 -44.3759 -160.9727 -36.9249 -164.0872 79.316 -158.4806 74.3571 -42.2397 51.5411 170.0942 -73.1048 170.7609 -70.686 46.1151 -67.7052 50.8479 167.649 60.5942 174.6378 -69.2102 -58.1239 55.9197 172.0716 -179.6828 -65.6392 50.5127 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 231 252 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 42 42 42 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= 15576 NPrTT= 75174 LenC2= 13815 LenP2D= 41474. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 3.46D-03 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Using GEDIIS/GDIIS optimizer. local minimum Step number 32 out of a maximum of 231 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00207 0.00227 0.00298 0.00315 0.00331 0.00397 0.00598 0.00710 0.00831 0.01279 0.01399 0.01908 0.02202 0.02817 0.04189 0.04396 0.04597 0.04758 0.04924 0.04978 0.05176 0.05265 0.05387 0.05392 0.05393 0.05468 0.05498 0.05556 0.05559 0.05614 0.05715 0.05777 0.05853 0.06497 0.06723 0.06865 0.07632 0.07834 0.09096 0.09295 0.09724 0.10399 0.11837 0.11865 0.12862 0.14099 0.14857 0.15264 0.15576 0.15817 0.15856 0.15905 0.15955 0.15974 0.15989 0.15992 0.15999 0.16006 0.16010 0.16017 0.16068 0.16086 0.16108 0.16173 0.16330 0.16586 0.16909 0.17222 0.17833 0.19168 0.20174 0.23226 0.23924 0.25345 0.26122 0.27674 0.27862 0.28434 0.28737 0.29041 0.29219 0.29397 0.29657 0.32804 0.33309 0.33718 0.33865 0.33947 0.34033 0.34103 0.34148 0.34157 0.34164 0.34173 0.34186 0.34195 0.34211 0.34252 0.34275 0.34372 0.34445 0.34615 0.34860 0.34887 0.35065 0.35444 0.36083 0.37028 0.37919 0.38441 0.38984 0.39706 0.41951 0.42301 0.43391 0.48041 0.50008 0.54023 0.64553 0.94313 RFO step: Lambda=-2.53723892D-07. 1 2 3 0.00211139 0.00000191 0.00000000 0.00000159 0.00000102 0.00000102 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 3.39157 3.43591 3.91471 3.29378 3.32763 3.33285 2.69241 2.83031 2.83381 2.34049 2.90056 2.79144 2.60862 2.93959 2.93893 2.92323 2.92926 2.08200 2.09593 2.09666 2.08338 2.92228 2.93231 2.93020 2.08332 2.09009 2.08778 2.09110 2.08901 2.08931 2.08428 2.08471 2.08770 2.08671 2.08865 2.08958 2.08316 2.08765 2.08608 2.08263 2.08064 2.08722 1.79524 2.00905 1.98783 2.14709 1.72754 1.73044 1.79980 1.95706 1.94153 2.05044 2.05200 2.10391 2.07610 2.11441 2.07382 1.91288 1.93266 1.87654 1.92404 1.88415 1.93233 1.96292 1.80276 1.89099 1.94590 1.93993 1.91603 1.96068 1.89630 1.80941 1.93873 1.94034 1.91371 1.90473 1.90466 1.90314 1.93163 1.89604 1.92333 1.93778 1.92717 1.94035 1.88734 1.88155 1.88776 1.95253 1.92981 1.93201 1.88527 1.88539 1.87628 1.95006 1.93611 1.89587 1.90532 1.88459 1.89023 1.92830 1.92309 1.93485 1.89368 1.89800 1.88480 1.94661 1.88543 1.95811 1.89742 1.89670 1.87745 1.91461 1.89269 1.92432 1.91484 1.91295 1.90428 2.10032 1.94557 2.23449 -1.47513 2.07463 -0.99320 1.93849 -1.11915 1.00664 2.83863 1.13030 -1.01083 -2.78511 -1.80850 0.91223 0.42755 -3.13491 2.19958 -1.36288 -1.09573 3.08722 1.05560 1.10930 -1.04281 -3.07736 -0.96231 1.15050 -3.03097 2.60051 -1.56986 0.53186 -1.01153 -3.10253 1.09677 2.33504 0.24404 -1.83985 0.28105 -2.94185 -3.07018 -0.00989 1.03110 3.04659 -1.09263 -1.09528 0.92021 3.06418 3.07485 -1.19285 0.95112 -1.04475 1.08340 -3.06359 1.08678 -3.06826 -0.93206 -3.08372 -0.95557 1.18063 1.13104 -3.05896 -0.96358 -0.98877 1.10441 -3.08339 -3.07242 -0.97924 1.11614 -1.02192 1.08017 -3.12567 1.04049 -3.14061 -1.06326 -3.13518 -1.03310 1.04425 1.03154 -1.09884 3.10867 -1.06476 3.08804 1.01237 3.10463 0.97425 -1.10143 1.01806 3.11039 -1.08733 3.11440 -1.07645 1.00901 -1.07123 1.02111 3.10657 0.96065 3.04484 -1.17190 -1.11344 0.97075 3.03720 3.05086 -1.14814 0.91831 0.00011 0.00007 -0.00002 -0.00002 0.00009 0.00007 0.00000 0.00008 -0.00002 -0.00002 -0.00006 -0.00004 -0.00002 -0.00002 -0.00002 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00007 -0.00004 0.00001 0.00000 0.00001 0.00007 -0.00004 -0.00001 -0.00001 0.00012 -0.00001 -0.00011 -0.00004 0.00003 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00003 -0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00003 -0.00002 -0.00002 0.00002 0.00000 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00003 -0.00001 0.00002 -0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00002 0.00001 -0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00000 0.00000 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0.00112 0.00083 0.00068 0.00084 0.00119 0.00121 0.00133 0.00119 0.00121 0.00133 0.00042 0.00021 0.00044 0.00023 -0.00023 -0.00027 -0.00022 -0.00032 -0.00036 -0.00031 -0.00023 -0.00026 -0.00022 0.00017 0.00011 0.00012 0.00027 0.00021 0.00022 0.00019 0.00013 0.00014 0.00000 0.00005 0.00000 -0.00016 -0.00011 -0.00017 -0.00010 -0.00005 -0.00011 -0.00003 0.00000 -0.00003 0.00006 0.00010 0.00007 0.00002 0.00005 0.00003 -0.00014 -0.00015 -0.00010 -0.00009 -0.00010 -0.00005 -0.00022 -0.00023 -0.00018 -0.00004 -0.00004 -0.00009 -0.00016 -0.00016 -0.00021 -0.00008 -0.00009 -0.00013 0.00029 0.00044 0.00036 0.00038 0.00053 0.00044 0.00040 0.00055 0.00047 0.00004 0.00056 0.00006 0.00015 0.00032 0.00012 0.00008 0.00035 0.00002 -0.00005 -0.00017 -0.00018 -0.00011 -0.00007 -0.00007 0.00007 -0.00004 -0.00001 -0.00006 -0.00004 0.00001 0.00006 -0.00003 0.00003 -0.00004 -0.00003 -0.00003 -0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00004 -0.00004 0.00000 -0.00002 -0.00001 -0.00003 -0.00001 0.00000 0.00004 0.00000 0.00009 -0.00036 0.00006 -0.00004 0.00014 0.00038 -0.00010 -0.00018 -0.00021 0.00025 0.00029 -0.00037 -0.00027 -0.00018 0.00023 0.00025 -0.00008 -0.00009 0.00000 -0.00009 0.00000 0.00005 -0.00011 -0.00014 -0.00006 0.00015 0.00009 0.00024 -0.00018 -0.00002 0.00009 -0.00011 -0.00003 -0.00016 0.00021 -0.00015 -0.00014 0.00003 0.00020 0.00005 -0.00011 0.00004 0.00021 -0.00023 0.00004 0.00002 0.00003 0.00002 -0.00003 0.00000 -0.00005 0.00014 -0.00003 -0.00009 -0.00008 0.00020 -0.00014 0.00025 -0.00011 0.00009 -0.00012 -0.00007 -0.00005 -0.00008 0.00007 0.00008 0.00007 -0.00008 -0.00006 0.00002 -0.00006 0.00005 -0.00012 0.00005 0.00005 -0.00001 -0.00006 0.00003 0.00082 0.00049 0.00167 0.00052 0.00017 0.00016 0.00017 -0.00039 -0.00007 -0.00048 -0.00102 -0.00051 -0.00120 -0.00069 -0.00097 -0.00046 0.00015 0.00026 0.00027 -0.00027 -0.00042 -0.00029 0.00222 0.00208 0.00236 0.00172 0.00158 0.00187 0.00030 0.00046 0.00040 0.00146 0.00163 0.00157 0.00109 0.00050 -0.00011 -0.00070 -0.00033 -0.00048 -0.00029 -0.00045 -0.00060 -0.00042 -0.00035 -0.00050 -0.00032 0.00029 0.00029 0.00024 0.00037 0.00036 0.00031 0.00031 0.00031 0.00026 -0.00072 -0.00050 -0.00049 -0.00099 -0.00077 -0.00076 -0.00088 -0.00065 -0.00065 -0.00033 -0.00033 -0.00036 -0.00012 -0.00013 -0.00016 -0.00018 -0.00018 -0.00021 0.00078 0.00081 0.00106 0.00071 0.00074 0.00098 0.00053 0.00056 0.00081 -0.00030 -0.00036 -0.00043 -0.00044 -0.00051 -0.00058 -0.00037 -0.00043 -0.00050 0.00039 0.00048 0.00050 0.00065 0.00074 0.00075 0.00068 0.00077 0.00078 3.39161 3.43647 3.91477 3.29393 3.32795 3.33297 2.69248 2.83066 2.83383 2.34044 2.90039 2.79126 2.60851 2.93952 2.93886 2.92330 2.92921 2.08199 2.09587 2.09662 2.08339 2.92234 2.93229 2.93023 2.08328 2.09006 2.08775 2.09109 2.08901 2.08930 2.08426 2.08471 2.08766 2.08667 2.08864 2.08956 2.08315 2.08763 2.08607 2.08263 2.08067 2.08722 1.79533 2.00868 1.98789 2.14705 1.72768 1.73081 1.79970 1.95687 1.94133 2.05069 2.05229 2.10353 2.07583 2.11423 2.07405 1.91313 1.93258 1.87645 1.92404 1.88406 1.93233 1.96297 1.80264 1.89085 1.94584 1.94008 1.91613 1.96093 1.89612 1.80939 1.93882 1.94023 1.91368 1.90458 1.90487 1.90300 1.93149 1.89607 1.92353 1.93782 1.92706 1.94039 1.88755 1.88132 1.88780 1.95255 1.92984 1.93203 1.88524 1.88540 1.87623 1.95020 1.93608 1.89578 1.90523 1.88479 1.89008 1.92856 1.92298 1.93494 1.89355 1.89793 1.88476 1.94653 1.88550 1.95819 1.89749 1.89662 1.87739 1.91463 1.89263 1.92437 1.91472 1.91300 1.90433 2.10030 1.94551 2.23452 -1.47432 2.07512 -0.99153 1.93901 -1.11898 1.00680 2.83880 1.12991 -1.01090 -2.78559 -1.80951 0.91172 0.42635 -3.13561 2.19861 -1.36334 -1.09558 3.08748 1.05588 1.10903 -1.04323 -3.07765 -0.96010 1.15258 -3.02861 2.60223 -1.56827 0.53372 -1.01123 -3.10207 1.09717 2.33651 0.24567 -1.83828 0.28214 -2.94135 -3.07029 -0.01059 1.03076 3.04611 -1.09292 -1.09573 0.91961 3.06377 3.07449 -1.19335 0.95081 -1.04446 1.08369 -3.06335 1.08714 -3.06789 -0.93175 -3.08341 -0.95526 1.18088 1.13032 -3.05946 -0.96407 -0.98976 1.10364 -3.08415 -3.07330 -0.97990 1.11549 -1.02224 1.07983 -3.12603 1.04037 -3.14074 -1.06342 -3.13536 -1.03328 1.04404 1.03233 -1.09803 3.10973 -1.06405 3.08878 1.01335 3.10516 0.97481 -1.10062 1.01776 3.11003 -1.08777 3.11396 -1.07696 1.00843 -1.07159 1.02068 3.10606 0.96105 3.04532 -1.17140 -1.11279 0.97148 3.03795 3.05154 -1.14738 0.91909 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000122 0.000024 0.008535 0.002111 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.415767e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 2 3 3 3 4 5 6 7 8 9 9 10 10 10 10 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 8 9 3 5 6 8 20 11 12 20 13 19 20 11 12 14 15 21 22 23 24 16 17 18 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 1.7947 1.8182 2.0716 1.743 1.7609 1.7637 1.4248 1.4977 1.4996 1.2385 1.5349 1.4772 1.3804 1.5556 1.5552 1.5469 1.5501 1.1017 1.1091 1.1095 1.1025 1.5464 1.5517 1.5506 1.1024 1.106 1.1048 1.1066 1.1055 1.1056 1.103 1.1032 1.1048 1.1042 1.1053 1.1058 1.1024 1.1047 1.1039 1.1021 1.101 1.1045 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 8 2 2 2 5 5 6 3 3 1 1 3 1 1 19 11 11 11 12 12 14 5 5 5 10 10 21 6 6 6 10 10 23 8 8 8 16 16 17 10 10 10 25 25 26 10 10 10 28 28 29 13 13 13 31 31 32 13 13 13 34 34 35 13 13 13 37 37 38 9 9 9 40 40 41 4 4 7 1 3 3 3 3 3 3 5 6 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 9 5 6 8 6 8 8 11 12 3 13 13 19 20 20 12 14 15 14 15 15 10 21 22 21 22 22 10 23 24 23 24 24 16 17 18 17 18 18 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 7 9 9 102.8597 115.1098 113.8943 123.0195 98.9807 99.1466 103.1211 112.1312 111.2415 117.4817 117.5711 120.545 118.9516 121.1468 118.821 109.5998 110.7332 107.518 110.2393 107.9538 110.7145 112.4669 103.2903 108.3456 111.4917 111.1496 109.7807 112.339 108.6501 103.6716 111.0813 111.1735 109.6473 109.1333 109.1292 109.0421 110.674 108.635 110.1986 111.0264 110.4188 111.1738 108.1367 107.8048 108.1606 111.8716 110.5697 110.6958 108.0179 108.0249 107.503 111.7301 110.9308 108.6255 109.1665 107.9788 108.3019 110.4837 110.1849 110.8586 108.4997 108.7475 107.9913 111.5325 108.0272 112.1913 108.714 108.6729 107.5702 109.6992 108.4433 110.2555 109.7121 109.6038 109.107 120.3392 111.4728 128.0271 -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 = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 9 9 8 8 2 6 8 2 5 8 2 2 5 5 6 6 3 3 3 3 3 3 1 1 1 3 3 3 1 1 1 20 20 20 1 1 19 19 12 12 12 14 14 14 15 15 15 11 11 11 14 14 14 15 15 15 11 11 11 12 12 12 15 15 15 11 11 11 12 12 12 14 14 14 8 8 8 17 17 17 18 18 18 8 8 8 16 16 16 18 18 18 8 8 8 16 16 16 17 17 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 8 8 9 9 5 5 5 6 6 6 8 8 8 8 8 8 11 11 11 12 12 12 13 13 13 13 13 13 19 19 19 19 19 19 20 20 20 20 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 3 13 19 20 11 11 11 12 12 12 1 13 1 13 1 13 10 21 22 10 23 24 16 17 18 16 17 18 40 41 42 40 41 42 4 7 4 7 5 21 22 5 21 22 5 21 22 6 23 24 6 23 24 6 23 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 -84.519 118.8677 -56.9063 111.0671 -64.1227 57.6763 162.6415 64.7613 -57.9161 -159.5751 -103.6192 52.2668 24.4966 -179.6173 126.0266 -78.0874 -62.7807 176.8846 60.4817 63.5582 -59.7486 -176.3198 -55.1366 65.9189 -173.6617 148.9982 -89.9463 30.4731 -57.9561 -177.7619 62.8402 133.7881 13.9823 -105.4156 16.1032 -168.5554 -175.9081 -0.5667 59.0775 174.5566 -62.6029 -62.7548 52.7244 175.5648 176.1757 -68.3452 54.4953 -59.86 62.0741 -175.5309 62.2678 -175.7981 -53.4031 -176.6841 -54.75 67.6449 64.804 -175.2657 -55.2091 -56.6523 63.2781 -176.6653 -176.0369 -56.1066 63.95 -58.5516 61.889 -179.0877 59.6156 -179.9439 -60.9205 -179.6328 -59.1923 59.8311 59.1031 -62.9591 178.1136 -61.006 176.9318 58.0044 177.8824 55.8202 -63.1071 58.3304 178.2122 -62.2997 178.442 -61.6762 57.8119 -61.3767 58.5051 177.9932 55.0413 174.4563 -67.1447 -63.7954 55.6196 174.0186 174.8012 -65.7838 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 322.23146419999983 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6.712824 4.816829 5.812048 5.949342 4.376283 3.850975 1.808039 0.000000 4.328491 5.293095 3.438596 4.068405 2.769201 2.675188 3.078668 3.873176 3.335435 2.198198 2.848966 2.773093 5.060444 1.102443 3.513086 5.418333 6.353117 5.194128 3.364460 3.173219 3.143455 3.876877 3.817455 3.033414 0.000000 6.082565 6.173553 4.653375 5.582125 4.081736 3.457999 4.398557 5.436947 5.104130 2.193178 3.516278 2.819260 6.504664 1.106028 2.766971 6.917712 7.825662 6.303735 5.002208 4.780525 3.773070 4.372716 3.813436 2.576359 1.788238 0.000000 5.454697 6.128438 4.573276 4.202380 3.375811 4.025723 3.144659 5.300525 4.365033 2.201843 2.775029 3.515992 6.641473 1.104805 2.841278 7.091820 7.794077 6.819907 4.677696 3.619629 2.526678 3.786163 4.380251 3.797087 1.783489 1.790421 0.000000 7.059994 4.821477 4.619172 6.452321 4.140103 4.157830 6.553371 6.252079 6.907570 2.214781 2.751932 2.769203 7.378128 3.523807 1.106562 8.452748 8.180838 7.035015 7.474407 6.475161 3.199803 2.488870 2.511827 3.210953 4.380527 3.797446 3.853389 0.000000 7.004910 5.921833 5.186352 5.782907 4.178087 4.713558 5.509034 6.552234 6.441082 2.197485 2.759934 3.488370 7.857846 2.794505 1.105457 8.709302 8.790174 7.752510 6.991274 5.720726 2.633103 3.054040 3.752749 3.832521 3.825277 3.096725 2.638208 1.789764 0.000000 7.423497 5.905466 5.187193 6.800760 4.713022 4.180261 6.273414 6.580210 6.894877 2.199211 3.484531 2.762003 7.652591 2.801643 1.105616 8.476560 8.724537 7.217730 7.143842 6.465427 3.840042 3.741182 3.055109 2.625729 3.797938 2.563401 3.210997 1.789973 1.783142 0.000000 2.776634 5.910899 4.518939 5.441465 5.205802 5.090979 5.783038 2.769073 3.492904 6.958453 6.623372 6.539448 2.206993 6.712155 8.502885 1.102952 2.824603 3.495855 3.249913 4.865644 7.120645 7.166412 7.078873 7.002315 5.677323 7.311367 7.241308 8.900732 9.006073 8.970084 0.000000 3.556968 5.788767 4.209937 5.912052 5.073676 4.135001 5.716671 2.788748 3.744165 6.206673 6.275506 5.583315 2.197099 5.857120 7.715370 1.103180 3.514073 2.730109 3.017635 5.042011 6.901064 6.889580 6.233383 5.804667 4.828797 6.230828 6.562689 8.187074 8.331934 7.987100 1.797906 0.000000 4.209832 6.041535 4.958623 6.960517 6.098569 5.231819 7.192047 3.464780 4.986051 7.507497 7.393140 6.729682 2.168671 7.399633 8.998402 1.104762 2.753407 2.756446 4.540613 6.342793 8.085501 7.816833 7.159592 7.034065 6.418235 7.831707 8.125669 9.310178 9.674520 9.334494 1.785839 1.789676 0.000000 3.671500 3.148299 3.310218 6.153239 4.638847 4.576686 7.387631 2.748985 5.308867 6.482515 5.817905 5.761850 2.196901 7.098887 7.761882 3.510862 1.104238 2.804239 5.853583 6.268100 6.591118 5.733104 5.665191 6.516661 6.453126 7.826147 7.759590 7.664978 8.431253 8.402865 3.829576 4.364316 3.774484 0.000000 4.328516 4.765197 4.557640 7.138540 5.922984 5.440210 8.079521 3.481502 5.809273 7.651580 7.191813 6.812082 2.193851 8.024780 9.026056 2.809073 1.105264 2.776665 5.986403 7.003910 7.961363 7.266529 6.867282 7.377424 7.223367 8.635565 8.742825 9.047001 9.735986 9.543450 3.196775 3.805307 2.557043 1.793172 0.000000 2.932663 4.594857 4.091121 5.676548 5.021488 5.343694 6.888468 2.787890 4.607665 7.159467 6.430501 6.669020 2.202813 7.447286 8.580727 2.788412 1.105756 3.513594 5.103905 5.723079 7.011513 6.587983 6.821835 7.398434 6.622803 8.224038 7.977849 8.668646 9.120344 9.241675 2.612814 3.819485 3.086458 1.796358 1.788654 0.000000 4.421259 4.173519 3.073643 6.543071 4.512834 2.515975 6.542645 2.735600 4.891698 5.033226 5.343630 3.891416 2.207778 5.208164 6.355314 2.805511 3.514469 1.102361 4.575380 5.888439 6.268474 5.680425 4.273841 4.040732 4.497612 5.462144 6.177853 6.599156 7.215908 6.535125 3.811907 2.565171 3.185456 3.794023 3.815789 4.376137 0.000000 4.995245 4.673555 4.132438 7.558755 5.726135 4.115479 7.870096 3.459852 5.893761 6.636933 6.715771 5.470312 2.164494 6.923201 7.942101 2.684809 2.804582 1.104738 5.639616 7.053143 7.644488 6.896721 5.630497 5.698190 6.179240 7.241898 7.849974 8.050971 8.811707 8.187262 3.721345 2.976608 2.460320 3.210741 2.584469 3.796375 1.793630 0.000000 4.574590 2.953438 2.787624 6.801512 4.518520 2.992555 7.356090 2.844385 5.582328 5.374678 5.339167 4.182301 2.217203 5.990865 6.576954 3.497292 2.761255 1.103907 5.688098 6.509550 6.340742 5.338667 4.120679 4.619985 5.437971 6.415720 6.912212 6.534496 7.467178 6.929344 4.378512 3.784302 3.742896 2.569175 3.050689 3.802684 1.792492 1.781950 0.000000 3.049991 6.957137 5.040314 4.345021 4.944603 5.206632 3.749378 3.644804 2.119933 6.310949 6.158732 6.369325 4.065619 5.519447 7.805175 3.186617 5.116396 5.096903 1.102081 3.255281 6.346474 7.029615 7.217143 6.710810 4.437680 6.057122 5.778942 8.488109 8.072051 8.197544 2.678701 2.776039 4.069646 5.890712 5.735110 4.862665 4.859009 5.618290 5.953825 0.000000 3.776711 7.218063 5.165622 3.904275 4.619949 5.016708 2.420011 4.290163 2.103176 5.453807 5.500520 5.833657 5.122227 4.345882 6.809866 4.575569 6.335027 5.903153 1.101025 2.511363 5.506668 6.524058 6.814964 6.082305 3.361453 4.809299 4.412022 7.647862 6.926449 7.128942 4.295586 3.945395 5.542078 6.916290 7.082441 6.190087 5.410255 6.605036 6.626230 1.801498 0.000000 3.099323 5.893057 3.864797 4.287435 3.893796 3.593716 3.471970 2.901449 2.128770 4.765681 4.910814 4.695974 3.542184 3.989012 6.254674 3.122015 4.925121 4.142312 1.104508 3.094902 5.273249 5.803901 5.611490 4.940864 2.887301 4.434689 4.478212 6.954735 6.646559 6.548174 3.200115 2.401200 4.106578 5.501240 5.614564 5.024005 3.617776 4.848542 4.903141 1.803146 1.796755 0.000000 0.3022267 0.2706678 0.1843512 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= 258 258 258 258 258 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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= 15576 NPrTT= 75174 LenC2= 13871 LenP2D= 41464. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 4.15D-03 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= 260 260 260 260 260 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -2002.70139232849 -2002.42973643386 0.271655894630 -2002.99377876901 -0.564042335148 -2002.94752644311 0.046252325901 -2003.26068650445 -0.313160061340 -2003.31932231654 -0.058635812089 -2003.32909531622 -0.009772999686 -2003.33036936068 -0.001274044461 -2003.33042285234 -0.000053491656 -2003.33043638262 -0.000013530283 -2003.33048463479 -0.000048252167 -2003.33048453458 0.000000100208 -2003.33048528482 -0.000000750238 -2003.33048563691 -0.000000352092 -2003.33048569217 -0.000000055260 -2003.33048569618 -0.000000004005 -2003.33048569659 -0.000000000416 -2003.33048569663 -0.000000000039 -2003.33048569668 -0.000000000047 -2003.33048570 19 1.998353145284e+03 -9.592288447416e+03 3.159202990093e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=659644823. IVT= 237322 IEndB= 237322 NGot= 939524096 MDV= 289611694 LenX= 289611694 LenY= 289539429 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= 36046 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.19434784e-01 4.33551840e-01 6.77827202e-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 32 33 34 35 36 37 38 39 40 41 42 16 16 15 9 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.010876397 -0.022372585 0.097026927 0.017882760 0.045633573 0.030029465 0.015285418 0.017594990 0.000274402 0.060005888 0.001460693 -0.002296215 -0.020364847 -0.044084048 0.032227459 -0.000596999 -0.003902701 -0.057724166 -0.037646184 -0.007738736 -0.007828491 0.001945164 0.005027392 -0.042541949 0.002059712 -0.024442864 -0.031623754 0.005589863 -0.011192076 -0.005016975 0.026104080 -0.003660239 0.000104228 0.025606463 -0.004740141 0.002346969 -0.009405850 0.022691102 -0.003063734 -0.003737770 -0.000484161 -0.000742456 -0.000247194 0.004661547 0.002354202 -0.004592610 0.006928619 -0.019253459 -0.013854684 0.019939586 -0.005109683 -0.013545693 0.010627081 -0.030659465 -0.013207040 -0.009625886 0.002073605 -0.043723548 0.000418275 0.016775511 -0.003311940 -0.004766580 0.001498066 0.006695241 0.008174751 0.003501077 0.006850365 0.007231466 0.005746557 -0.001838933 -0.001554191 -0.005309758 -0.005445510 0.001271016 0.000202045 0.003069204 -0.000227957 -0.005786291 0.001626745 -0.004898938 0.003831298 0.004561538 0.005422093 0.003226263 0.000781666 -0.005364839 0.002909179 0.001862274 -0.001170472 -0.005689310 -0.002855584 -0.003776242 0.006416307 0.002868099 -0.004875738 0.000706749 0.000762900 0.005842257 -0.003937559 0.010182282 -0.000626380 0.004068163 -0.001681673 0.003599682 -0.005038677 -0.004845157 -0.006858980 0.003678352 0.004369972 -0.004525154 0.001838324 -0.007736681 0.002197743 -0.001124340 0.006652344 -0.000713584 0.009486775 0.004275329 0.005918435 0.000407534 -0.006128667 -0.001040761 0.006516803 -0.003394345 -0.001997046 -0.004499978 0.097026927 0.017267044 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2003.42915918482 -2003.42919082728 -0.000031642455 -2003.42918935980 0.000001467475 -2003.42919124920 -0.000001889393 -2003.42919129043 -0.000000041236 -2003.42919129903 -0.000000008598 -2003.42919130115 -0.000000002120 -2003.42919130117 -0.000000000018 -2003.42919130122 -0.000000000057 -2003.42919130 9 1.995965416821e+03 -9.478205401039e+03 3.104056604117e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=659644823. IVT= 237322 IEndB= 237322 NGot= 939524096 MDV= 289611694 LenX= 289611694 LenY= 289539429 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= 36046 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.162720 -88.060220 -76.505521 -24.274080 -18.797351 -18.794955 -18.775534 -14.073401 -14.060013 -10.077782 -9.975986 -9.962141 -9.961777 -9.943727 -9.934699 -9.902981 -9.900118 -9.894238 -9.894076 -9.886350 -7.759232 -7.660941 -6.474974 -5.784580 -5.779829 -5.765098 -5.687230 -5.673865 -5.673260 -4.691643 -4.690884 -4.690674 -1.110038 -0.982014 -0.971290 -0.925847 -0.888644 -0.852722 -0.761349 -0.738702 -0.695235 -0.668299 -0.649985 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22.663384 31.416521 31.442756 41.464321 41.515189 41.530687 52.967410 166.649813 191.496974 191.596426 121.096736 121.096276 106.133001 37.167772 29.117231 29.117472 29.116993 22.047786 22.049353 15.960205 15.963159 15.958506 15.958580 15.957670 15.959697 15.956493 15.955755 15.955227 15.956140 15.956148 18.398869 18.392775 15.609187 17.457292 17.464515 17.481939 17.448444 17.468914 17.469850 14.675722 14.674979 14.674403 3.504615 2.831360 2.408973 2.697685 2.077245 1.946791 1.473080 1.641733 2.175916 1.684703 2.183391 1.376508 1.527866 1.377938 1.621654 1.611835 1.918766 2.016544 1.891249 1.872448 1.654034 1.769444 1.551484 1.427324 1.494827 1.249705 1.202882 1.515046 1.801198 1.528354 1.297842 1.790421 1.518036 1.389321 1.364773 1.477499 1.302202 1.541317 1.178381 1.230508 1.544144 1.963726 2.082598 1.232053 1.344514 1.745339 2.091120 1.444838 1.506581 1.695297 1.952671 2.219817 2.070278 2.192750 2.176458 1.980506 2.050154 1.906742 1.961139 2.878551 2.719629 2.826156 2.472459 2.599081 2.377928 2.178322 2.730537 1.364215 1.841957 2.174356 1.260397 1.197360 1.317959 1.238108 1.251202 1.552852 1.223972 1.317022 1.259747 1.328676 1.449361 1.301556 1.310200 1.425549 1.335138 0.879900 0.959430 1.111477 1.484740 1.454582 1.390822 1.245973 1.028729 1.387324 1.304203 1.440170 1.559412 1.429714 1.600901 1.613615 1.563744 1.727930 1.508115 1.311174 1.386406 1.368557 1.486140 1.698829 1.269793 1.511977 1.732120 1.913651 1.859617 1.933745 2.186595 2.174914 2.013517 2.253271 2.062583 1.598537 1.268564 1.973027 1.907934 2.491076 1.814995 2.058485 2.370804 2.301591 2.390118 2.189293 2.385936 2.321397 2.129992 2.541112 2.631419 2.363061 2.262778 2.104936 2.289077 2.656480 2.578280 2.584722 2.446161 2.554213 2.367162 2.388879 2.464316 2.490533 2.491439 2.465080 2.668565 2.650700 2.643931 2.678383 2.633525 2.707629 2.825325 2.890746 2.926440 2.902835 2.980376 2.933647 2.904945 3.058661 2.963125 3.115900 3.060678 3.087848 3.118065 3.150221 3.084052 3.079779 2.911669 2.916372 2.873643 2.876086 2.889922 2.752977 2.819139 3.020015 2.677242 3.014940 2.909528 3.060905 2.686226 2.691558 2.802074 2.811939 2.855244 2.846809 2.803438 3.034606 2.797768 2.839925 3.037788 2.817869 3.497480 3.332136 3.139792 3.652661 4.851320 5.052567 5.282837 6.354192 11.770346 11.526182 11.490363 13.866312 13.830075 13.835789 13.839911 13.771600 13.826727 25.423739 29.545305 29.686245 57.394161 57.411195 57.417776 57.393331 57.397428 57.399327 57.397447 57.370545 57.399849 57.397230 57.376264 80.071853 80.071454 105.847940 105.845889 105.844658 135.438641 431.497606 494.996993 495.210785 1.995965416821D+03 PT15370.500S 2017-05-21T12:22:27.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 S S P F O O O N N C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H 0.684304 -0.152641 0.824651 -0.147426 -0.454476 -0.442743 -0.230653 -0.920480 -0.525155 0.250894 -0.347137 -0.349843 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1.05521 1.05648 1.07238 1.08864 1.09604 1.10863 1.12222 1.13027 1.13786 1.14163 1.14985 1.15949 1.16566 1.19379 1.21151 1.21926 1.23633 1.25433 1.26468 1.26825 1.30414 1.31982 1.35054 1.36984 1.44425 1.62905 1.65333 1.72986 1.90705 4.61610 4.70846 4.80924 5.09855 5.12573 5.14308 5.17165 5.20739 5.22563 6.27869 7.30346 7.37319 22.32052 22.44395 22.48989 22.52138 22.56880 22.61338 22.62736 22.63300 22.63677 22.64283 22.66338 31.41652 31.44276 41.46432 41.51519 41.53069 52.96741 166.64981 191.49697 191.59643 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 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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 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 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 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S 0.74122 1.22707 0.98117 1.00467 1.13561 0.81765 1.80705 1.78496 1.79683 0.20978 0.21369 0.21146 0.80844 0.51723 0.67481 0.71782 0.25612 0.51796 0.74113 1.22723 0.97882 1.00907 1.07769 0.92125 1.79809 1.79248 1.80266 0.21190 0.21272 0.21122 0.68106 0.61125 0.73880 0.75800 0.58979 0.85541 0.74234 1.22717 0.95604 1.02484 1.02047 0.45536 1.82962 1.82999 1.82685 0.16547 0.16419 0.16645 0.55504 0.57355 0.51484 0.36096 0.33872 0.34791 1.13104 0.86127 1.02946 0.91586 1.36043 1.40074 1.14241 0.49224 0.49142 0.37384 1.13249 0.85926 0.94429 0.96127 1.06476 1.06963 1.24612 0.35006 0.37142 0.47155 1.13252 0.85924 0.94720 0.95466 1.05908 1.23580 1.07675 0.31437 0.46349 0.39488 1.13255 0.85913 0.97918 0.85210 1.09620 1.05637 1.22341 0.39026 0.23378 0.41943 1.15957 0.83084 0.80935 0.94188 0.86960 1.05042 1.03191 0.32353 0.41096 0.44850 1.15935 0.83103 0.82459 0.76138 1.11120 0.90398 1.00826 0.38150 0.22740 0.24910 1.17438 0.81407 0.72981 0.45354 0.86801 0.85589 0.84722 0.00361 -0.01560 0.00266 1.17448 0.81404 0.74382 0.65012 0.71158 0.92668 0.92417 0.07910 0.21148 0.12079 1.17447 0.81405 0.74296 0.64950 0.71459 0.89402 0.95542 0.07900 0.12335 0.21506 1.17456 0.81400 0.74455 0.43621 0.85378 0.78662 0.84425 0.01014 -0.00897 -0.00634 1.17424 0.81427 0.72287 0.71051 0.91240 0.88396 0.91403 0.18178 0.16845 0.19843 1.17425 0.81429 0.72192 0.71839 0.86267 0.91953 0.92525 0.12933 0.22007 0.23320 1.17425 0.81425 0.72539 0.70307 0.87148 0.92190 0.91613 0.15010 0.18893 0.20819 1.17426 0.81428 0.72564 0.69384 0.93212 0.88100 0.89348 0.22449 0.14604 0.17061 1.17423 0.81424 0.72305 0.71956 0.91219 0.92905 0.87724 0.16474 0.22939 0.16343 1.17426 0.81443 0.73662 0.69412 0.92521 0.97503 0.78529 0.18285 0.19574 0.08430 1.17459 0.81434 0.80800 0.12019 0.78995 0.86572 0.76715 0.13018 0.04615 0.08248 0.51288 0.23529 0.51018 0.25070 0.50960 0.25309 0.51411 0.24817 0.51003 0.24481 0.51049 0.28654 0.50882 0.26775 0.50960 0.27187 0.50854 0.26403 0.50900 0.26922 0.50985 0.26578 0.51167 0.26734 0.50881 0.27278 0.50668 0.24446 0.50946 0.27933 0.51031 0.27546 0.50694 0.23458 0.50892 0.27205 0.50751 0.24467 0.51120 0.24994 0.50456 0.22570 0.50862 0.23836 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 S S P F O O O N N C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H 0.576450 -0.218561 0.900188 -0.198709 -0.470859 -0.437984 -0.242400 -0.876572 -0.457800 0.266415 -0.356278 -0.362409 0.351202 -0.680925 -0.718906 -0.673691 -0.655769 -0.707118 -0.567835 0.401256 0.251830 0.239120 0.237315 0.237719 0.245159 0.202963 0.223433 0.218526 0.227427 0.221779 0.224365 0.220986 0.218417 0.248857 0.211215 0.214231 0.258487 0.219023 0.247821 0.238864 0.269741 0.253028 0.00000 -3.53465412e-01 3.60559834e-01 -1.57153959e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8984 0.9165 -3.9945 4.1956 -124.8973 -155.1821 -150.1770 -14.3203 0.3541 2.7415 18.5215 -11.7633 -6.7582 -14.3203 0.3541 2.7415 -68.2184 -79.1063 -159.5464 -47.1611 -66.8657 -51.8857 -26.0677 -35.9511 -78.2056 -7.5915 -3668.9772 -3802.1837 -1420.4337 199.3615 93.6090 99.9840 182.0602 91.0537 192.1756 -1210.7346 -827.7858 -855.3998 37.4193 61.9326 43.5847 0 -2003.4291913 7.36E-9 3.04E-5 13.7702455,-8.7457153,-5.0245302,-10.6467946,0.2632468,2.0382219 C01 [X(C11H22F1N2O3P1S2)] -0.3534654 0.3605598 -1.5715396 @ -0.000029848 0.000000068 0.000051481 -0.000000804 -0.000017821 -0.000016241 0.000035560 0.000020159 0.000083708 -0.000023662 -0.000024495 0.000025749 -0.000029190 0.000083334 0.000025587 0.000033573 -0.000017308 -0.000102515 -0.000010544 0.000023116 0.000024432 -0.000069970 0.000074568 -0.000110262 -0.000023092 -0.000128890 -0.000021215 0.000014270 0.000022610 0.000001550 0.000105032 -0.000046127 -0.000036907 -0.000029269 -0.000021449 0.000016944 0.000054057 0.000017582 0.000021809 -0.000018278 -0.000003696 -0.000015958 -0.000005974 0.000006679 -0.000001113 -0.000015320 -0.000000702 0.000043969 0.000006029 -0.000017162 -0.000013064 -0.000008495 -0.000021654 -0.000014394 0.000024902 0.000063670 0.000034113 0.000023344 0.000046057 -0.000006186 -0.000003256 0.000004296 -0.000002934 -0.000010171 -0.000003770 -0.000002251 -0.000015309 -0.000001933 -0.000019044 -0.000000408 -0.000013156 -0.000005712 -0.000001822 -0.000020119 0.000027958 0.000009111 -0.000002794 0.000008917 -0.000018626 0.000004210 -0.000000934 0.000000844 -0.000005221 -0.000006736 -0.000000370 -0.000000979 -0.000003699 -0.000008191 -0.000008906 0.000000570 -0.000004566 -0.000015610 0.000008691 -0.000007356 0.000004301 0.000004965 0.000020798 -0.000007716 -0.000008694 -0.000011378 0.000016145 -0.000001737 0.000008302 0.000003089 -0.000006568 0.000008856 0.000022539 -0.000005072 0.000000848 -0.000010692 0.000003089 0.000010734 0.000002908 0.000002276 0.000004792 -0.000004373 -0.000021039 -0.000005855 -0.000003659 0.000009882 -0.000008091 -0.000006970 0.000024703 -0.000001210 -0.000010128 0.000001883 322.23146419999983 AuxInfo=1/0/N:16,17,18,14,15,19,11,12,20,13,10,4,9,8,7,5,6,3,2,1/E:(1,2,3)(4,5)(7,8)(16,17)/CRV:9.3,15.1,18.4,19.1/rA:42SS1P4FOOO1NNCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;s3;s3;;s1s3;s1;;s5s10;s6s10;s8;s10;s10;s13;s13;s13;s9;s4s7s9;s11;s11;s12;s12;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000054048 EM64L-G09RevD.01 21-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C11H22FN2O3PS2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 322.23146419999983 0 1 AuxInfo=1/0/N:16,17,18,14,15,19,11,12,20,13,10,4,9,8,7,5,6,3,2,1/E:(1,2,3)(4,5)(7,8)(16,17)/CRV:9.3,15.1,18.4,19.1/rA:42SS1P4FOOO1NNCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;s3;s3;;s1s3;s1;;s5s10;s6s10;s8;s10;s10;s13;s13;s13;s9;s4s7s9;s11;s11;s12;s12;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29039.inp" -scrdir="/scratch/" chk=000054048-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000054048 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 32 32 31 19 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 30.9737634 18.9984033 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 1 1 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000458 0.000087 0.069886 0.026540 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.464697e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2374.7541900392 268 604 268 91 91 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 42 42 42 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 322.23146419999983 AuxInfo=1/0/N:16,17,18,14,15,19,11,12,20,13,10,4,9,8,7,5,6,3,2,1/E:(1,2,3)(4,5)(7,8)(16,17)/CRV:9.3,15.1,18.4,19.1/rA:42SS1P4FOOO1NNCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;s3;s3;;s1s3;s1;;s5s10;s6s10;s8;s10;s10;s13;s13;s13;s9;s4s7s9;s11;s11;s12;s12;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.549567 0.000000 3.041873 2.071576 0.000000 2.879958 5.793580 4.336442 0.000000 2.956461 3.223960 1.742992 2.935371 0.000000 4.199756 3.216729 1.760906 5.251091 2.664026 0.000000 3.982371 6.940850 5.080280 2.312269 3.786079 5.238963 0.000000 1.794741 3.373986 1.763667 4.118264 2.669430 2.760677 4.808912 0.000000 1.818206 5.655383 3.760356 2.318492 3.124279 4.306015 2.354994 2.824804 0.000000 5.237008 4.302664 3.179012 4.818278 2.538439 2.537778 4.620909 4.497933 4.842607 0.000000 4.442416 3.650262 2.692240 3.789940 1.497735 3.006123 4.311302 4.032850 4.346901 1.555564 0.000000 5.313185 3.628183 2.694987 5.700284 2.999759 1.499587 5.586306 4.088783 5.228418 1.555216 2.541956 0.000000 2.850813 3.929636 2.866710 5.535629 4.149108 3.523718 6.122679 1.534912 3.973578 5.719178 5.426015 4.983101 0.000000 5.177434 5.462936 3.878086 4.539265 3.055139 3.038780 3.626100 4.684362 4.269347 1.546907 2.552734 2.544825 5.910713 0.000000 6.707527 5.195510 4.529241 5.955999 3.861985 3.867543 5.728573 5.991622 6.294166 1.550097 2.504833 2.511517 7.179956 2.547944 0.000000 3.203015 5.441616 4.108310 5.887832 5.090223 4.445346 6.107923 2.510635 3.901422 6.572976 6.411414 5.937138 1.546404 6.416973 8.092504 0.000000 3.322261 3.992318 3.618592 6.075965 4.876178 4.701901 7.115460 2.514907 4.884847 6.748742 6.184208 6.048074 1.551712 7.135006 8.139117 2.548238 0.000000 4.190500 3.787326 3.040503 6.596865 4.633925 3.085663 6.945901 2.512634 5.056502 5.577694 5.612531 4.477730 1.550597 5.910712 6.910635 2.515576 2.544343 0.000000 2.843961 6.405365 4.391008 3.699910 4.099372 4.435582 2.873243 3.295945 1.477166 5.282815 5.196303 5.462062 4.057487 4.434373 6.751813 3.533711 5.241141 4.945619 0.000000 2.794248 6.054934 4.244689 1.424760 3.041671 4.747909 1.238535 3.812874 1.380420 4.526719 3.930552 5.310792 5.155524 3.861929 5.799722 5.248260 6.010573 6.127062 2.460404 0.000000 4.726696 4.591067 3.607021 3.343817 2.053224 3.985230 3.872410 4.704851 4.396604 2.211202 1.101747 3.513213 6.185604 2.762552 2.828799 7.051170 6.910389 6.540640 5.359830 3.648898 0.000000 4.984174 3.135055 2.882278 4.521613 2.125807 3.410617 5.352049 4.450142 5.211337 2.212447 1.109120 2.821254 5.732152 3.523344 2.710476 6.904610 6.284741 5.816075 6.127596 4.872671 1.808611 0.000000 5.796119 3.099164 2.876166 6.264288 3.391568 2.131641 6.460168 4.495126 5.989467 2.211564 2.815912 1.109506 5.289604 3.517472 2.720162 6.441584 6.137010 4.674319 6.358910 6.079311 3.850589 2.641222 0.000000 6.092846 4.564052 3.619606 6.518994 3.986914 2.060517 6.068784 4.800796 5.832160 2.207429 3.512132 1.102475 5.521529 2.752680 2.826502 6.312389 6.712824 4.816828 5.812048 5.949342 4.376284 3.850974 1.808039 0.000000 4.328490 5.293095 3.438596 4.068404 2.769201 2.675189 3.078668 3.873177 3.335434 2.198198 2.848967 2.773093 5.060445 1.102444 3.513086 5.418333 6.353116 5.194128 3.364459 3.173219 3.143456 3.876877 3.817456 3.033415 0.000000 6.082565 6.173553 4.653375 5.582124 4.081735 3.457999 4.398557 5.436948 5.104130 2.193178 3.516278 2.819260 6.504664 1.106027 2.766970 6.917712 7.825662 6.303735 5.002208 4.780525 3.773070 4.372715 3.813436 2.576359 1.788239 0.000000 5.454696 6.128438 4.573276 4.202379 3.375810 4.025723 3.144659 5.300526 4.365032 2.201843 2.775029 3.515992 6.641473 1.104805 2.841278 7.091820 7.794076 6.819907 4.677696 3.619628 2.526677 3.786162 4.380252 3.797087 1.783489 1.790420 0.000000 7.059994 4.821477 4.619171 6.452321 4.140103 4.157830 6.553372 6.252080 6.907569 2.214781 2.751932 2.769203 7.378129 3.523807 1.106563 8.452748 8.180838 7.035015 7.474407 6.475162 3.199804 2.488870 2.511827 3.210952 4.380527 3.797446 3.853390 0.000000 7.004910 5.921833 5.186351 5.782906 4.178086 4.713557 5.509034 6.552234 6.441081 2.197485 2.759933 3.488369 7.857846 2.794505 1.105456 8.709302 8.790173 7.752509 6.991273 5.720725 2.633103 3.054039 3.752749 3.832521 3.825277 3.096724 2.638208 1.789765 0.000000 7.423497 5.905466 5.187193 6.800760 4.713021 4.180262 6.273414 6.580210 6.894876 2.199211 3.484531 2.762003 7.652592 2.801642 1.105617 8.476560 8.724538 7.217730 7.143842 6.465427 3.840043 3.741182 3.055109 2.625729 3.797938 2.563401 3.210997 1.789973 1.783141 0.000000 2.776634 5.910899 4.518939 5.441465 5.205802 5.090978 5.783038 2.769072 3.492904 6.958453 6.623372 6.539448 2.206993 6.712155 8.502885 1.102953 2.824603 3.495854 3.249913 4.865644 7.120644 7.166412 7.078873 7.002314 5.677322 7.311366 7.241308 8.900732 9.006072 8.970084 0.000000 3.556969 5.788767 4.209937 5.912052 5.073677 4.135001 5.716672 2.788748 3.744165 6.206673 6.275506 5.583314 2.197100 5.857120 7.715370 1.103180 3.514073 2.730108 3.017635 5.042012 6.901064 6.889580 6.233384 5.804667 4.828797 6.230828 6.562689 8.187074 8.331934 7.987100 1.797906 0.000000 4.209833 6.041536 4.958624 6.960517 6.098570 5.231819 7.192048 3.464780 4.986052 7.507497 7.393140 6.729682 2.168671 7.399633 8.998402 1.104762 2.753407 2.756446 4.540613 6.342793 8.085501 7.816834 7.159593 7.034065 6.418234 7.831708 8.125669 9.310178 9.674520 9.334495 1.785839 1.789676 0.000000 3.671500 3.148300 3.310218 6.153239 4.638847 4.576686 7.387631 2.748984 5.308867 6.482515 5.817905 5.761850 2.196901 7.098887 7.761882 3.510862 1.104239 2.804240 5.853583 6.268100 6.591118 5.733104 5.665191 6.516661 6.453126 7.826147 7.759590 7.664978 8.431252 8.402865 3.829576 4.364316 3.774485 0.000000 4.328517 4.765198 4.557641 7.138540 5.922985 5.440210 8.079521 3.481502 5.809274 7.651581 7.191814 6.812082 2.193851 8.024780 9.026057 2.809073 1.105265 2.776666 5.986403 7.003910 7.961364 7.266530 6.867282 7.377424 7.223367 8.635565 8.742825 9.047001 9.735986 9.543450 3.196774 3.805307 2.557043 1.793172 0.000000 2.932663 4.594858 4.091121 5.676548 5.021489 5.343694 6.888469 2.787889 4.607666 7.159467 6.430502 6.669021 2.202813 7.447287 8.580727 2.788413 1.105755 3.513595 5.103906 5.723080 7.011514 6.587984 6.821836 7.398435 6.622803 8.224038 7.977849 8.668647 9.120344 9.241676 2.612814 3.819485 3.086459 1.796358 1.788654 0.000000 4.421259 4.173519 3.073643 6.543071 4.512834 2.515975 6.542645 2.735600 4.891698 5.033226 5.343630 3.891415 2.207779 5.208163 6.355314 2.805510 3.514470 1.102360 4.575380 5.888439 6.268474 5.680425 4.273841 4.040732 4.497612 5.462144 6.177853 6.599156 7.215907 6.535125 3.811907 2.565171 3.185456 3.794024 3.815790 4.376138 0.000000 4.995244 4.673556 4.132438 7.558754 5.726135 4.115479 7.870096 3.459852 5.893761 6.636933 6.715771 5.470312 2.164494 6.923201 7.942102 2.684808 2.804582 1.104738 5.639616 7.053143 7.644488 6.896721 5.630497 5.698190 6.179240 7.241899 7.849973 8.050971 8.811706 8.187262 3.721344 2.976607 2.460320 3.210741 2.584469 3.796375 1.793630 0.000000 4.574590 2.953438 2.787624 6.801512 4.518520 2.992555 7.356090 2.844385 5.582328 5.374678 5.339166 4.182301 2.217202 5.990864 6.576954 3.497291 2.761255 1.103906 5.688098 6.509550 6.340742 5.338667 4.120679 4.619985 5.437971 6.415720 6.912212 6.534496 7.467177 6.929344 4.378512 3.784301 3.742896 2.569175 3.050689 3.802684 1.792492 1.781950 0.000000 3.049991 6.957138 5.040314 4.345021 4.944603 5.206632 3.749378 3.644804 2.119934 6.310949 6.158732 6.369325 4.065620 5.519447 7.805176 3.186617 5.116396 5.096903 1.102082 3.255281 6.346474 7.029615 7.217144 6.710810 4.437680 6.057122 5.778942 8.488110 8.072051 8.197544 2.678702 2.776040 4.069646 5.890712 5.735111 4.862666 4.859009 5.618289 5.953825 0.000000 3.776709 7.218063 5.165622 3.904274 4.619949 5.016708 2.420011 4.290163 2.103175 5.453807 5.500520 5.833656 5.122227 4.345882 6.809866 4.575569 6.335026 5.903152 1.101025 2.511362 5.506668 6.524057 6.814965 6.082305 3.361452 4.809299 4.412022 7.647862 6.926449 7.128942 4.295586 3.945395 5.542077 6.916289 7.082441 6.190087 5.410255 6.605035 6.626229 1.801498 0.000000 3.099323 5.893057 3.864797 4.287435 3.893796 3.593716 3.471970 2.901450 2.128770 4.765680 4.910814 4.695974 3.542185 3.989012 6.254673 3.122016 4.925121 4.142311 1.104508 3.094902 5.273249 5.803901 5.611491 4.940863 2.887300 4.434688 4.478211 6.954735 6.646558 6.548173 3.200116 2.401201 4.106578 5.501240 5.614565 5.024006 3.617777 4.848542 4.903141 1.803147 1.796755 0.000000 C11H22FN2O3PS2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 322.23146419999983 AuxInfo=1/0/N:16,17,18,14,15,19,11,12,20,13,10,4,9,8,7,5,6,3,2,1/E:(1,2,3)(4,5)(7,8)(16,17)/CRV:9.3,15.1,18.4,19.1/rA:42SS1P4FOOO1NNCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;s3;s3;;s1s3;s1;;s5s10;s6s10;s8;s10;s10;s13;s13;s13;s9;s4s7s9;s11;s11;s12;s12;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3022267 0.2706678 0.1843512 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= 15576 NPrTT= 75174 LenC2= 13871 LenP2D= 41464. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 4.15D-03 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= 259 259 260 260 260 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -2002.80802737331 -2002.32136372931 0.486663644002 -2002.97305520234 -0.651691473033 -2003.13568839904 -0.162633196703 -2003.37753155497 -0.241843155929 -2003.41646935167 -0.038937796699 -2003.42680816981 -0.010338818142 -2003.42909511905 -0.002286949233 -2003.42918987123 -0.000094752180 -2003.42920237154 -0.000012500310 -2003.42920651314 -0.000004141606 -2003.42919719274 0.000009320400 -2003.42919700285 0.000000189892 -2003.42919760073 -0.000000597878 -2003.42919803573 -0.000000434997 -2003.42919809137 -0.000000055644 -2003.42919809245 -0.000000001080 -2003.42919809263 -0.000000000184 -2003.42919809276 -0.000000000127 -2003.42919809277 -0.000000000012 -2003.42919809 20 1.995965762709e+03 -9.478206784066e+03 3.104057633225e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=659645267. IVT= 237766 IEndB= 237766 NGot= 939524096 MDV= 289611250 LenX= 289611250 LenY= 289538985 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= 36046 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= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 939523404 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=659419911. 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= 36046 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.61D-14 1.00D-09 XBig12= 4.19D+02 7.52D+00. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.61D-14 1.00D-09 XBig12= 1.83D+02 2.81D+00. 126 vectors produced by pass 2 Test12= 1.61D-14 1.00D-09 XBig12= 1.37D+00 1.14D-01. 126 vectors produced by pass 3 Test12= 1.61D-14 1.00D-09 XBig12= 8.74D-04 3.69D-03. 77 vectors produced by pass 4 Test12= 1.61D-14 1.00D-09 XBig12= 1.47D-07 3.19D-05. 10 vectors produced by pass 5 Test12= 1.61D-14 1.00D-09 XBig12= 1.20D-11 3.08D-07. 3 vectors produced by pass 6 Test12= 1.61D-14 1.00D-09 XBig12= 1.85D-15 4.77D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 594 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 204.45 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 223.189 13.199 221.901 1.572 16.880 168.253 352.958 42.655 445.269 12.572 55.869 336.820 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4611.900S 2017-05-21T12:41:57.000+02:00 -88.16269 -88.06021 -76.50551 -24.27407 -18.79735 -18.79494 -18.77552 -14.07339 -14.05998 -10.07777 -9.97599 -9.96214 -9.96177 -9.94373 -9.93470 -9.90298 -9.90013 -9.89424 -9.89408 -9.88634 -7.75920 -7.66093 -6.47496 -5.78455 -5.77980 -5.76507 -5.68722 -5.67386 -5.67325 -4.69163 -4.69087 -4.69066 -1.11003 -0.98200 -0.97128 -0.92584 -0.88863 -0.85271 -0.76135 -0.73870 -0.69523 -0.66830 -0.64998 -0.63371 -0.63205 -0.62868 -0.62809 -0.62573 -0.56054 -0.52867 -0.51333 -0.50085 -0.47524 -0.46123 -0.45961 -0.44473 -0.43867 -0.42758 -0.42647 -0.41637 -0.40666 -0.40080 -0.39732 -0.39279 -0.39148 -0.38201 -0.37185 -0.36950 -0.36001 -0.35519 -0.35066 -0.34847 -0.34391 -0.33455 -0.33289 -0.33232 -0.32690 -0.31531 -0.31480 -0.31224 -0.30543 -0.29851 -0.29379 -0.26957 -0.25888 -0.25654 -0.24194 -0.24093 -0.22723 -0.21084 -0.20510 -0.09209 -0.06547 -0.05586 -0.02724 -0.01690 0.00317 0.03326 0.03824 0.06341 0.07347 0.07790 0.07933 0.08391 0.09749 0.10414 0.11025 0.11243 0.11746 0.12171 0.12359 0.12517 0.13550 0.14096 0.14230 0.14764 0.15392 0.15646 0.15876 0.16422 0.16980 0.17310 0.17685 0.18257 0.18408 0.19631 0.19698 0.20268 0.20527 0.20613 0.21920 0.22316 0.23786 0.25109 0.25343 0.25948 0.26237 0.26876 0.27669 0.28661 0.29132 0.29825 0.30822 0.32216 0.32495 0.33287 0.33789 0.34290 0.34706 0.35681 0.36201 0.36816 0.37370 0.38272 0.38638 0.39252 0.40057 0.40619 0.42137 0.44402 0.44672 0.45641 0.46066 0.47501 0.47935 0.48311 0.48463 0.49405 0.50479 0.51136 0.53599 0.55220 0.56846 0.57894 0.60004 0.60089 0.61330 0.62667 0.64406 0.65110 0.65912 0.66587 0.68528 0.70833 0.73601 0.75430 0.78388 0.81251 0.82030 0.84571 0.86171 0.87118 0.88269 0.89572 0.90161 0.93378 0.93882 0.95020 0.96235 0.96861 0.97906 0.99716 1.00238 1.01055 1.03308 1.03329 1.04911 1.05523 1.05648 1.07237 1.08863 1.09605 1.10862 1.12222 1.13026 1.13787 1.14164 1.14984 1.15949 1.16568 1.19378 1.21150 1.21927 1.23632 1.25433 1.26467 1.26825 1.30413 1.31978 1.35052 1.36984 1.44424 1.62906 1.65333 1.72976 1.90703 4.61611 4.70846 4.80926 5.09858 5.12574 5.14307 5.17165 5.20740 5.22566 6.27869 7.30346 7.37322 22.32053 22.44395 22.48989 22.52137 22.56880 22.61338 22.62735 22.63300 22.63677 22.64283 22.66339 31.41653 31.44279 41.46433 41.51520 41.53069 52.96742 166.64983 191.49698 191.59646 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 S S P F O O O N N C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H 0.576392 -0.218453 0.899807 -0.198662 -0.470690 -0.437917 -0.242372 -0.876478 -0.457789 0.266168 -0.356194 -0.362426 0.351379 -0.680700 -0.718808 -0.673762 -0.655837 -0.707204 -0.567858 0.401096 0.251776 0.239133 0.237326 0.237725 0.245126 0.202926 0.223396 0.218527 0.227428 0.221797 0.224336 0.221011 0.218454 0.248877 0.211229 0.214236 0.258492 0.219033 0.247824 0.238856 0.269763 0.253037 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 S S P F O O O N N C C C C C C C C C C C 0.576392 -0.218453 0.899807 -0.198662 -0.470690 -0.437917 -0.242372 -0.876478 -0.457789 0.266168 0.134715 0.112625 0.351379 -0.009254 -0.051056 -0.009961 0.018505 0.018145 0.193798 0.401096 0.00000 -5.50258566e-01 -4.74458296e-01 1.48267592e+00 2.23189389e+02 1.31988774e+01 2.21900647e+02 1.57174633e+00 1.68803050e+01 1.68252740e+02 -13.0220 -7.3887 0.0015 0.0022 0.0022 10.8346 22.7679 37.8756 47.3984 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.1744 37.8486 47.2201 57.9969 62.0443 86.5717 104.5072 112.0140 122.5167 138.7333 149.9337 160.3902 163.5544 177.0103 207.8429 215.1520 220.5565 222.9501 229.9423 257.6007 266.8794 275.1620 285.2460 289.4963 309.8358 320.4021 328.7580 336.7052 358.2142 369.1594 391.4366 396.3972 411.9372 423.2981 436.0891 441.3537 457.6098 495.2761 504.5376 548.5984 598.1032 614.9891 643.1927 668.4054 682.9910 757.0621 764.5893 800.7424 873.7113 879.1140 901.8740 908.0982 911.4943 919.7417 924.4655 933.7569 941.0932 946.4703 954.0711 1019.7467 1022.2067 1026.3103 1029.1630 1040.8256 1119.0632 1136.0955 1169.8777 1182.9363 1188.7006 1192.7467 1237.5555 1247.9121 1271.9469 1295.7143 1301.8561 1325.4603 1351.1140 1371.2657 1379.3473 1382.1563 1399.9833 1405.3769 1417.2012 1444.5401 1450.8228 1451.9817 1459.9357 1463.8257 1464.6201 1469.6372 1470.8544 1474.8296 1478.9228 1481.1322 1485.8130 1489.9813 1501.2136 1708.9566 2974.7865 2977.9271 2978.7860 2984.2458 2988.5468 2990.3385 2994.6233 2997.4829 3069.7439 3076.0957 3076.5708 3078.7639 3083.6064 3085.4392 3088.1551 3092.2456 3093.6869 3094.9811 3101.7589 3105.1913 3109.6986 3124.2667 5.2244 4.1898 3.9016 5.1711 5.7945 4.2675 4.5994 6.4378 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