Gaussian 09 GINC-KIMIK2033 CBGUSER 000093827 EM64L-G09RevD.01 29-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 148.12040000000002 0 1 AuxInfo=1/0/N:8,9,10,11,12,7,5,6,3,4,2,1/E:(1,2,3,4)(7,8)(9,10)/CRV:5.3,11.2/rA:32NN2CCCCCCCCCC3HHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s3;s4;s5s6;s3;s3;s4;s4;s2;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29655.inp" -scrdir="/scratch/" chk=000093827.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 000093827 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 14 14 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 14.0030740 14.0030740 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 2 2 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 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 1 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 2 3 4 12 5 8 9 6 10 11 7 13 14 7 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 1.3469 1.4747 1.4749 1.2892 1.5432 1.5408 1.5502 1.5456 1.541 1.5489 1.5215 1.0985 1.0982 1.5215 1.0982 1.0983 1.0969 1.0971 1.0954 1.0935 1.0966 1.0967 1.096 1.0966 1.0939 1.0964 1.0963 1.0961 1.096 1.0968 1.1013 1.104 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 1 1 1 1 5 5 8 1 1 1 6 6 10 3 3 3 7 7 13 4 4 4 7 7 15 5 5 5 6 6 17 3 3 3 19 19 20 3 3 3 22 22 23 4 4 4 25 25 26 4 4 4 28 28 29 2 2 31 1 1 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 3 4 4 12 5 8 9 8 9 9 6 10 11 10 11 11 7 13 14 13 14 14 7 15 16 15 16 16 6 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 31 32 32 119.0594 121.0394 119.4772 112.5832 111.9218 109.0865 110.7063 111.0968 106.5068 107.4122 111.9943 109.6441 110.3307 110.4556 106.1918 108.107 114.8092 109.0777 110.5882 108.0843 108.7825 105.0163 114.8278 109.3022 110.4588 108.1561 108.7213 104.8823 113.4361 109.8248 108.8437 108.7995 109.8585 105.7985 111.9612 112.7889 110.5705 107.4656 106.7027 107.0311 110.8395 112.2726 111.2966 106.8204 107.4275 107.9459 112.4997 111.2771 110.9081 107.347 107.2948 107.2593 111.5668 111.9712 110.808 108.1881 107.2685 106.7984 119.1512 124.6246 116.2215 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 4 2 2 2 4 4 4 2 2 2 3 3 3 1 1 1 1 1 8 8 8 9 9 9 1 1 1 5 5 5 9 9 9 1 1 1 5 5 5 8 8 8 1 1 1 10 10 10 11 11 11 1 1 1 6 6 6 11 11 11 1 1 1 6 6 6 10 10 10 3 3 3 13 13 13 14 14 14 4 4 4 15 15 15 16 16 16 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 12 2 2 3 3 3 3 3 3 4 4 4 4 4 4 12 12 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 31 12 12 5 8 9 5 8 9 6 10 11 6 10 11 31 32 7 13 14 7 13 14 7 13 14 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 7 15 16 7 15 16 7 15 16 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 6 17 18 6 17 18 6 17 18 5 17 18 5 17 18 5 17 18 32 89.9949 -97.5174 146.4423 -90.2029 27.7867 -26.1646 97.1902 -144.8202 163.7042 -73.3134 45.6454 -23.8391 99.1434 -141.8979 -179.5452 1.0757 52.4685 -68.9793 176.0112 -69.7445 168.8077 53.7982 173.585 52.1372 -62.8723 66.1511 -55.21 -175.0114 -170.0048 68.6342 -51.1673 -53.8906 -175.2517 64.9468 176.8065 -63.8203 57.3123 54.9162 174.2894 -64.578 -64.187 55.1862 176.3189 52.0 -69.7241 175.371 -70.5221 167.7538 52.849 172.4954 50.7713 -64.1335 -59.9748 60.5314 179.8465 63.9128 -175.581 -56.266 179.704 -59.7898 59.5252 58.3417 -63.0835 177.7924 -63.2243 175.3505 56.2265 178.2323 56.807 -62.317 -24.9812 96.9997 -147.6069 97.0069 -141.0122 -25.6188 -149.481 -27.5001 87.8933 -26.2755 -148.8255 95.7874 96.0696 -26.4804 -141.8675 -150.5692 86.8808 -28.5063 -179.4305 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 192 192 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 32 32 32 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= 6328 NPrTT= 31188 LenC2= 6192 LenP2D= 21589. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 1.39D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00204 0.00221 0.00237 0.00249 0.00378 0.00478 0.00629 0.01091 0.01723 0.02598 0.02869 0.03271 0.03501 0.04695 0.04752 0.04789 0.04906 0.05084 0.05293 0.05335 0.05410 0.05438 0.05474 0.05481 0.05617 0.05643 0.05676 0.05743 0.06136 0.07007 0.07452 0.08136 0.08372 0.08722 0.09035 0.10144 0.11993 0.12629 0.14545 0.15441 0.15718 0.15848 0.15870 0.15985 0.16000 0.16001 0.16005 0.16017 0.16054 0.16058 0.16251 0.16396 0.16812 0.16957 0.18650 0.19803 0.22835 0.25880 0.27189 0.27648 0.28181 0.28632 0.28838 0.29579 0.29842 0.32633 0.33068 0.33393 0.33710 0.33852 0.33879 0.33901 0.33960 0.33998 0.34028 0.34050 0.34057 0.34077 0.34082 0.34107 0.34115 0.34154 0.34176 0.34446 0.34466 0.34727 0.34837 0.42542 0.63919 0.75792 RFO step: Lambda=-8.66360081D-07. 1 2 3 0.00173741 0.00000222 0.00000000 0.00000199 0.00000041 0.00000041 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 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 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 2.57448 2.87080 2.86925 2.48818 2.94401 2.93986 2.95249 2.93618 2.93981 2.92817 2.92392 2.09021 2.09185 2.92920 2.09251 2.09077 2.09049 2.09049 2.08618 2.08617 2.09062 2.08922 2.08089 2.08621 2.08404 2.08716 2.09090 2.08587 2.07863 2.09141 2.07044 2.07419 2.18447 1.97835 2.11924 2.21655 1.90331 1.92099 1.93827 1.92483 1.84306 1.93190 1.88698 1.93169 1.92053 1.95936 1.87709 1.88747 2.02311 1.87861 1.86584 1.91943 1.91730 1.85118 2.00285 1.86919 1.88873 1.91720 1.92190 1.85777 1.95998 1.92504 1.89398 1.90386 1.92682 1.85109 1.94143 1.93916 1.92326 1.88179 1.88756 1.88881 1.89998 1.98269 1.93157 1.86808 1.88853 1.88990 1.96676 1.90820 1.92437 1.88936 1.88410 1.88917 1.93754 1.94631 1.89809 1.87948 1.89844 1.90319 2.01009 2.22625 2.04683 0.05261 -3.03840 2.90015 -1.26935 0.87622 -0.29586 1.81782 -2.31979 2.48891 -1.64166 0.44347 -0.60422 1.54839 -2.64966 3.14020 0.00390 0.91076 -1.24602 3.05474 -1.20057 2.92583 0.94340 2.99483 0.83804 -1.14439 0.90849 -1.18809 3.00175 3.00924 0.91265 -1.18069 -1.24081 2.94579 0.85244 2.65554 -1.54815 0.58210 0.59474 2.67423 -1.47869 -1.48837 0.59112 2.72137 0.99326 -1.13967 -3.13620 -1.14250 3.00775 1.01122 3.06651 0.93358 -1.06295 -1.14359 0.95823 3.03319 0.96663 3.06844 -1.13978 3.03468 -1.14669 0.92827 0.92629 -1.16955 3.01432 -1.12529 3.06205 0.96274 3.03816 0.94232 -1.15699 -0.54461 1.58294 -2.67950 1.59073 -2.56491 -0.54415 -2.66128 -0.53373 1.48702 -0.43337 -2.57294 1.68278 1.67333 -0.46623 -2.49370 -2.56927 1.57435 -0.45312 -3.13687 -0.00004 0.00014 -0.00007 0.00004 0.00002 0.00006 0.00017 0.00007 0.00007 0.00002 -0.00002 -0.00002 -0.00001 0.00004 -0.00002 -0.00002 -0.00003 -0.00002 -0.00009 -0.00002 -0.00003 -0.00005 -0.00004 -0.00005 -0.00005 0.00001 -0.00003 -0.00004 -0.00002 -0.00004 -0.00004 0.00003 -0.00025 0.00022 0.00003 -0.00007 0.00000 0.00000 -0.00001 -0.00011 0.00008 0.00005 -0.00006 0.00001 0.00003 0.00004 0.00002 -0.00004 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00005 -0.00004 0.00000 0.00001 -0.00003 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00008 -0.00007 -0.00005 -0.00001 0.00000 0.00005 0.00003 0.00008 -0.00003 -0.00004 -0.00001 -0.00004 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00002 0.00004 -0.00005 0.00001 -0.00004 -0.00007 0.00003 -0.00011 -0.00006 0.00006 -0.00008 -0.00003 -0.00001 0.00001 -0.00001 -0.00003 -0.00001 -0.00003 -0.00011 -0.00004 -0.00003 -0.00003 -0.00004 0.00004 0.00004 0.00004 0.00000 0.00000 -0.00001 0.00002 0.00002 0.00004 -0.00006 -0.00005 -0.00004 0.00000 0.00001 0.00002 0.00001 0.00004 0.00002 -0.00003 0.00000 -0.00002 0.00003 0.00006 0.00004 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00001 0.00001 0.00003 0.00002 0.00002 -0.00001 -0.00002 -0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00003 0.00003 0.00002 -0.00001 0.00000 -0.00002 -0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00006 0.00020 -0.00009 0.00003 0.00002 0.00004 -0.00010 0.00014 0.00003 -0.00003 0.00007 0.00000 0.00004 -0.00004 0.00005 0.00005 -0.00003 0.00004 0.00004 0.00002 0.00006 0.00003 0.00000 0.00005 0.00003 0.00003 0.00000 0.00003 0.00002 0.00006 0.00000 0.00002 0.00001 0.00014 -0.00003 -0.00011 -0.00007 -0.00004 -0.00006 -0.00006 -0.00006 0.00030 -0.00007 0.00010 0.00004 -0.00019 -0.00003 0.00008 0.00000 -0.00015 0.00005 0.00002 0.00011 -0.00003 0.00001 -0.00003 0.00010 -0.00005 -0.00003 0.00006 -0.00006 -0.00007 -0.00006 0.00008 0.00005 0.00007 -0.00007 0.00007 0.00002 0.00000 -0.00001 -0.00003 -0.00006 0.00010 0.00009 -0.00002 -0.00007 -0.00003 -0.00007 0.00006 0.00005 -0.00004 0.00000 -0.00006 -0.00002 0.00004 0.00011 0.00002 -0.00005 -0.00002 -0.00010 -0.00002 0.00005 -0.00004 0.00005 0.00011 -0.00088 -0.00102 -0.00119 -0.00095 -0.00108 -0.00125 0.00062 0.00068 0.00057 0.00067 0.00073 0.00062 -0.00100 0.00050 0.00064 0.00056 0.00051 0.00077 0.00070 0.00065 0.00071 0.00064 0.00059 -0.00020 -0.00025 -0.00019 -0.00032 -0.00037 -0.00032 -0.00003 -0.00008 -0.00003 0.00015 0.00019 0.00014 0.00005 0.00009 0.00004 -0.00002 0.00002 -0.00003 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-0.00107 -0.00144 -0.00125 -0.00106 0.00419 0.00452 0.00437 0.00336 0.00369 0.00354 0.00442 0.00475 0.00460 0.00117 0.00128 0.00105 0.00102 0.00113 0.00089 0.00096 0.00106 0.00083 0.00115 0.00111 0.00104 0.00068 0.00064 0.00057 0.00107 0.00103 0.00095 0.00087 0.00095 0.00081 0.00154 0.00163 0.00148 0.00120 0.00129 0.00114 -0.00005 -0.00008 0.00013 0.00061 0.00057 0.00079 0.00039 0.00035 0.00057 -0.00006 -0.00012 -0.00025 -0.00035 -0.00041 -0.00054 -0.00011 -0.00017 -0.00029 0.00273 2.57453 2.87155 2.86893 2.48815 2.94389 2.94017 2.95270 2.93625 2.94006 2.92802 2.92399 2.09010 2.09193 2.92935 2.09241 2.09080 2.09041 2.09043 2.08599 2.08610 2.09055 2.08917 2.08071 2.08608 2.08387 2.08721 2.09084 2.08578 2.07857 2.09135 2.07036 2.07426 2.18385 1.97898 2.11933 2.21631 1.90347 1.92038 1.93908 1.92348 1.84343 1.93253 1.88627 1.93208 1.92052 1.95960 1.87741 1.88725 2.02319 1.87911 1.86549 1.91934 1.91725 1.85107 2.00277 1.86896 1.88890 1.91729 1.92175 1.85800 1.96003 1.92511 1.89386 1.90377 1.92672 1.85129 1.94183 1.93863 1.92312 1.88172 1.88773 1.88900 1.90009 1.98307 1.93138 1.86808 1.88842 1.88968 1.96685 1.90822 1.92436 1.88927 1.88414 1.88910 1.93758 1.94613 1.89801 1.87949 1.89842 1.90344 2.01029 2.22606 2.04681 0.05444 -3.03882 2.90048 -1.27097 0.87554 -0.29310 1.81863 -2.31804 2.48833 -1.64217 0.44293 -0.60694 1.54575 -2.65234 3.13726 0.00402 0.90943 -1.24769 3.05312 -1.20042 2.92565 0.94328 2.99473 0.83761 -1.14476 0.90810 -1.18831 3.00173 3.00779 0.91138 -1.18177 -1.24225 2.94453 0.85138 2.65973 -1.54364 0.58647 0.59811 2.67792 -1.47515 -1.48395 0.59586 2.72597 0.99443 -1.13839 -3.13515 -1.14148 3.00888 1.01211 3.06747 0.93464 -1.06212 -1.14243 0.95934 3.03423 0.96731 3.06908 -1.13921 3.03575 -1.14566 0.92923 0.92716 -1.16860 3.01513 -1.12375 3.06368 0.96422 3.03936 0.94361 -1.15585 -0.54466 1.58285 -2.67936 1.59134 -2.56433 -0.54336 -2.66089 -0.53338 1.48759 -0.43344 -2.57306 1.68253 1.67299 -0.46664 -2.49423 -2.56938 1.57418 -0.45341 -3.13414 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000251 0.000045 0.008693 0.001737 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.517063e-06 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 1 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 2 3 4 12 5 8 9 6 10 11 7 13 14 7 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 1.3624 1.5192 1.5183 1.3167 1.5579 1.5557 1.5624 1.5538 1.5557 1.5495 1.5473 1.1061 1.107 1.5501 1.1073 1.1064 1.1062 1.1062 1.104 1.104 1.1063 1.1056 1.1012 1.104 1.1028 1.1045 1.1065 1.1038 1.1 1.1067 1.0956 1.0976 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-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 2 2 3 1 1 1 1 5 5 8 1 1 1 6 6 10 3 3 3 7 7 13 4 4 4 7 7 15 5 5 5 6 6 17 3 3 3 19 19 20 3 3 3 22 22 23 4 4 4 25 25 26 4 4 4 28 28 29 2 2 31 1 1 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 3 4 4 12 5 8 9 8 9 9 6 10 11 10 11 11 7 13 14 13 14 14 7 15 16 15 16 16 6 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 31 32 32 125.1608 113.351 121.4237 126.9989 109.0518 110.0644 111.0544 110.2848 105.5994 110.6898 108.1162 110.6778 110.0381 112.263 107.5492 108.1443 115.9159 107.6361 106.9045 109.9755 109.8529 106.0649 114.7549 107.0968 108.2164 109.8477 110.1168 106.4425 112.2988 110.2966 108.5168 109.0832 110.3987 106.0597 111.2357 111.1056 110.1949 107.8189 108.1493 108.2207 108.8608 113.5999 110.6707 107.0329 108.2048 108.2831 112.6873 109.3315 110.2582 108.2524 107.9508 108.2415 111.013 111.5156 108.7527 107.6861 108.7727 109.0447 115.1696 127.555 117.2748 -DE/DX = -0.0003|-DE/DX = 0.0002|-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 = 0.0001|-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 = 0.0001|-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 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 3 4 2 2 2 4 4 4 2 2 2 3 3 3 1 1 1 1 1 8 8 8 9 9 9 1 1 1 5 5 5 9 9 9 1 1 1 5 5 5 8 8 8 1 1 1 10 10 10 11 11 11 1 1 1 6 6 6 11 11 11 1 1 1 6 6 6 10 10 10 3 3 3 13 13 13 14 14 14 4 4 4 15 15 15 16 16 16 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 2 2 3 3 3 3 3 3 4 4 4 4 4 4 12 12 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 12 12 5 8 9 5 8 9 6 10 11 6 10 11 31 32 7 13 14 7 13 14 7 13 14 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 7 15 16 7 15 16 7 15 16 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 6 17 18 6 17 18 6 17 18 5 17 18 5 17 18 5 17 18 3.0144 -174.0874 166.1666 -72.7283 50.204 -16.9518 104.1533 -132.9144 142.604 -94.0602 25.4091 -34.6195 88.7163 -151.8143 179.9202 0.2233 52.1829 -71.3919 175.0235 -68.7877 167.6376 54.0529 171.5909 48.0161 -65.5685 52.0528 -68.0728 171.9874 172.4167 52.2911 -67.6487 -71.0933 168.7811 48.8413 152.1513 -88.7027 33.3521 34.0763 153.2223 -84.723 -85.2776 33.8685 155.9232 56.9096 -65.2982 -179.691 -65.4607 172.3315 57.9387 175.6981 53.4903 -60.9024 -65.5226 54.9025 173.7891 55.3837 175.8088 -65.3047 173.8743 -65.7005 53.186 53.0726 -67.0103 172.7081 -64.4746 175.4425 55.1608 174.0738 53.9909 -66.2908 -31.2041 90.6957 -153.5238 91.142 -146.9583 -31.1778 -152.4803 -30.5806 85.1999 -24.8305 -147.4186 96.4162 95.8749 -26.7132 -142.8783 -147.2084 90.2036 -25.9616 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 = 0.0001|-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 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 0 148.12040000000002 AuxInfo=1/0/N:8,9,10,11,12,7,5,6,3,4,2,1/E:(1,2,3,4)(7,8)(9,10)/CRV:5.3,11.2/rA:32NN2CCCCCCCCCC3HHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s3;s4;s5s6;s3;s3;s4;s4;s2;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.346854 0.000000 1.474748 2.432780 0.000000 1.474947 2.457257 2.547756 0.000000 2.501175 3.682718 1.543249 2.847554 0.000000 2.504374 3.756763 2.839325 1.545599 2.543837 0.000000 2.990332 4.329339 2.582037 2.584295 1.521468 1.521472 0.000000 2.456612 3.232618 1.540785 3.398602 2.543108 3.317166 3.175875 0.000000 2.488903 2.763095 1.550192 3.788150 2.478745 4.321269 3.882199 2.491307 0.000000 2.465462 3.114303 3.426103 1.541040 3.347274 2.535448 3.174384 4.638952 4.301462 0.000000 2.482348 2.903216 3.767408 1.548904 4.316882 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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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.15893 0.83133 0.79428 0.71298 0.91862 0.89005 1.32517 0.11256 0.06650 0.47160 1.15987 0.83021 0.89994 0.80408 0.84151 0.88025 1.16350 0.19869 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0.51320 0.25230 0.51776 0.25479 0.51382 0.25348 0.51581 0.28705 0.51507 0.27216 0.51449 0.25303 0.51450 0.26920 0.51317 0.27361 0.51045 0.28928 0.1759 -0.7031 1.6316 1.7853 -74.7570 -73.3194 -77.7304 -1.0142 -1.0186 3.9181 0.5119 1.9495 -2.4615 -1.0142 -1.0186 3.9181 1.7362 13.7156 -2.1057 -8.2097 1.7300 0.2794 0.4387 -1.0084 6.2040 -4.4841 -1135.7834 -993.2216 -471.9741 -18.7726 7.2147 -30.5317 4.6426 9.7509 -1.1028 -351.7163 -282.8957 -256.2850 0.1785 -11.6174 -5.1369 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 0 148.12040000000002 AuxInfo=1/0/N:8,9,10,11,12,7,5,6,3,4,2,1/E:(1,2,3,4)(7,8)(9,10)/CRV:5.3,11.2/rA:32NN2CCCCCCCCCC3HHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s3;s4;s5s6;s3;s3;s4;s4;s2;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.362358 0.000000 1.519162 2.558823 0.000000 1.518342 2.408559 2.649222 0.000000 2.505995 3.808249 1.557904 2.854046 0.000000 2.487298 3.624780 2.917901 1.553757 2.572320 0.000000 3.000200 4.344572 2.632137 2.614167 1.547273 1.550068 0.000000 2.519862 3.234260 1.555705 3.582057 2.554950 3.443645 3.207607 0.000000 2.540536 3.081539 1.562392 3.824421 2.485399 4.371394 3.923008 2.564918 0.000000 2.528566 3.277269 3.448521 1.555681 3.265658 2.581824 3.188617 4.738328 4.200863 0.000000 2.513695 2.664313 3.898644 1.549520 4.349761 2.503410 3.929483 4.513718 5.038545 2.514460 0.000000 2.397647 1.316689 3.036158 3.682896 4.514999 4.761603 5.293957 3.385353 3.082383 4.503575 3.905915 0.000000 2.813179 4.024927 2.166716 3.024377 1.106093 3.084394 2.187877 3.487387 2.569869 2.881252 4.570021 4.775772 0.000000 3.443512 4.666085 2.157625 3.936858 1.106962 3.477964 2.186952 2.699763 2.712477 4.346155 5.399641 5.168599 1.768178 0.000000 2.730431 3.672925 3.120887 2.156825 3.123323 1.107309 2.189601 3.137897 4.671807 3.508210 2.635977 4.673677 3.873053 3.871276 0.000000 3.441690 4.470761 3.991179 2.170953 3.459465 1.106389 2.192371 4.533100 5.390624 2.786764 2.716434 5.686738 3.796789 4.329314 1.773069 0.000000 3.728747 5.019181 3.145990 3.483594 2.192100 2.178927 1.106241 3.204630 4.469607 4.255973 4.624664 5.848169 3.048993 2.371176 2.337950 2.726623 0.000000 3.810124 5.148625 3.514103 3.175170 2.169104 2.195867 1.106241 4.261238 4.600283 3.266474 4.478280 6.166525 2.344643 2.678634 3.037364 2.362642 1.767661 0.000000 2.724610 2.949382 2.209769 3.949117 3.521872 4.081491 4.155967 1.103961 2.916921 5.194223 4.578649 2.765673 4.344798 3.751785 3.632041 5.154957 4.196954 5.227436 0.000000 2.849919 3.684827 2.208118 3.488133 2.751674 2.941812 2.830250 1.103954 3.525105 4.795548 4.294676 4.072325 3.806246 2.950086 2.392145 3.944822 2.575990 3.924146 1.784187 0.000000 3.477684 4.196921 2.198277 4.547484 2.863312 4.281488 3.691990 1.106306 2.723057 5.560497 5.586639 4.169596 3.776154 2.558101 4.030650 5.343935 3.512011 4.652605 1.789835 1.790637 0.000000 3.436048 4.151957 2.186352 4.541253 2.493017 4.833379 4.032009 3.009990 1.105567 4.779010 5.892145 4.173686 2.500341 2.298642 5.196993 5.812766 4.471923 4.571096 3.579520 3.906802 2.793296 0.000000 3.075849 3.223757 2.243028 4.528203 3.440957 5.126252 4.803536 2.686033 1.101161 5.069179 5.538681 2.763571 3.658339 3.552303 5.239191 6.189923 5.225359 5.582500 2.659860 3.770902 2.735370 1.774272 0.000000 2.621019 2.979766 2.208520 3.754912 2.941960 4.603579 4.309416 3.491226 1.103977 3.775835 4.922080 3.087007 2.629428 3.387682 5.073136 5.519450 5.056016 4.828794 3.754007 4.367993 3.797347 1.789878 1.787191 0.000000 2.862115 3.831759 3.297174 2.227067 2.730861 2.836192 2.863465 4.704406 3.875407 1.102828 3.500294 4.930300 2.068851 3.707801 3.868345 3.113478 3.968920 2.730904 5.331680 4.837845 5.349027 4.221238 4.877312 3.458488 0.000000 2.727760 3.048247 3.799192 2.185770 3.935219 3.527456 4.152431 5.154123 4.232866 1.104479 2.787436 4.166368 3.445183 4.989021 4.325086 3.808139 5.214792 4.298067 5.438010 5.386330 5.987391 4.927284 4.988385 3.577088 1.788603 0.000000 3.486038 4.172144 4.436911 2.199180 4.081856 2.878527 3.641887 5.619630 5.286691 1.106458 2.697544 5.448306 3.717669 5.136409 3.818758 2.636307 4.652134 3.498143 6.093812 5.514117 6.462727 5.817434 6.163118 4.873305 1.786794 1.791420 0.000000 2.722013 2.696711 3.988668 2.201357 4.649730 2.786994 4.217272 4.218070 5.216344 3.490156 1.103795 3.737488 5.089693 5.600850 2.454569 3.139130 4.693704 4.949003 4.112403 3.896845 5.318546 6.105682 5.548996 5.286018 4.379781 3.765610 3.752609 0.000000 2.838721 2.530823 4.346951 2.204799 4.965894 3.482465 4.791172 5.093159 5.217298 2.719324 1.099963 3.681003 5.024524 6.034656 3.682743 3.710570 5.573352 5.296033 5.013166 5.064429 6.161559 6.157612 5.635257 4.910528 3.778795 2.540417 2.944998 1.779325 0.000000 3.461486 3.760376 4.731779 2.174507 4.894108 2.674711 4.167358 5.338355 5.942733 2.783670 1.106726 5.012177 5.070437 5.941185 2.888326 2.415450 4.827652 4.516436 5.511352 4.961252 6.381359 6.709294 6.532326 5.810281 3.764735 3.225617 2.510482 1.797071 1.797003 0.000000 3.331376 2.039890 4.123254 4.424993 5.577911 5.608844 6.289538 4.413510 4.094464 5.167060 4.325675 1.095630 5.782865 6.259782 5.481152 6.450411 6.859331 7.140300 3.677001 5.039607 5.191426 5.179332 3.683326 3.964450 5.715032 4.670885 6.028502 4.110694 3.873707 5.406471 0.000000 2.814028 2.167999 2.872798 4.279582 4.412268 5.141558 5.391677 2.984729 2.611562 5.113911 4.750980 1.097615 4.751561 4.847456 5.014439 6.163101 5.827996 6.305736 2.302132 3.868919 3.531419 3.606379 1.965849 2.886078 5.343334 4.872860 6.130225 4.532262 4.668663 5.845907 1.872792 0.000000 1.1063416 0.9714595 0.6844848 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= 159 159 159 159 159 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 6328 NPrTT= 31188 LenC2= 6176 LenP2D= 21401. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 1.63D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 159 159 159 159 159 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -501.435554812913 -501.561409204689 -0.125854391776 -501.756981471068 -0.195572266379 -501.753774585152 0.003206885915 -501.764319695945 -0.010545110793 -501.765946705329 -0.001627009384 -501.765962847541 -0.000016142212 -501.765965355838 -0.000002508297 -501.766098878617 -0.000133522778 -501.766099492809 -0.000000614192 -501.766099475933 0.000000016876 -501.766099526294 -0.000000050361 -501.766099533012 -0.000000006718 -501.766099533489 -0.000000000477 -501.766099533543 -0.000000000053 -501.766099533555 -0.000000000013 -501.766099534 16 4.998587356582e+02 -2.796520738152e+03 9.794988180144e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137534. IVT= 97334 IEndB= 97334 NGot= 939524096 MDV= 856473123 LenX= 856473123 LenY= 856447082 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.92097379e-02 -2.76609909e-01 6.41929832e-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 7 7 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 0.033341151 -0.092095693 0.026237173 -0.017877942 0.059942060 -0.028987508 -0.017305613 0.000854111 -0.002031029 0.012628036 0.012297786 -0.004953746 0.001621775 0.000111441 -0.006913928 -0.004505746 0.001817129 0.006086101 0.004296169 -0.011445467 0.001596487 -0.005790733 -0.009162782 0.007600380 -0.001151716 0.001861033 -0.003272093 0.008873355 -0.000353944 -0.006232497 0.001825474 0.003179509 -0.001614180 -0.013259355 0.030154005 0.014734691 -0.001694406 0.004212629 -0.006171348 -0.007237489 -0.000303750 0.002091208 -0.002323074 0.005308574 0.005290140 0.005727345 0.004754437 -0.003203454 0.000107501 -0.004055585 0.005234157 0.003037011 -0.003968626 -0.003853456 -0.002820415 0.006128331 -0.000618864 0.006691049 -0.000123132 0.002587143 -0.006103924 -0.006481031 0.001398392 -0.001706479 -0.005964055 0.002637676 -0.001764141 0.004937616 0.000857617 0.002663198 0.001702497 -0.004462267 -0.004231314 -0.005027113 -0.001754955 -0.003043654 0.005207220 -0.001511410 0.008055481 -0.000863581 0.000026923 -0.003777391 0.000043471 0.005452404 -0.001501768 0.004637952 -0.002844055 0.005517335 -0.003003835 -0.000488011 0.000075793 -0.000831155 -0.003323859 0.001634486 -0.003470052 0.000406169 0.092095693 0.013868920 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -501.810092023727 -501.810158404542 -0.000066380815 -501.810157635357 0.000000769184 -501.810158900876 -0.000001265519 -501.810486534449 -0.000327633573 -501.810487043249 -0.000000508800 -501.810486621664 0.000000421585 -501.810487361215 -0.000000739551 -501.810487371821 -0.000000010606 -501.810487372275 -0.000000000455 -501.810487372287 -0.000000000012 -501.810487372284 0.000000000003 -501.810487372 12 4.991289838270e+02 -2.769847345424e+03 9.664571664035e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137534. IVT= 97334 IEndB= 97334 NGot= 939524096 MDV= 856473123 LenX= 856473123 LenY= 856447082 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 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 -14.023579 -14.009864 -9.947242 -9.939301 -9.895854 -9.894317 -9.890590 -9.889745 -9.882942 -9.882526 -9.876017 -9.869251 -0.904640 -0.773332 -0.731874 -0.698212 -0.656833 -0.623333 -0.612857 -0.603122 -0.568798 -0.525334 -0.516454 -0.450782 -0.436905 -0.430038 -0.411344 -0.393298 -0.385039 -0.375242 -0.362881 -0.360631 -0.351584 -0.345770 -0.340106 -0.331230 -0.321991 -0.314278 -0.308468 -0.304800 -0.296035 -0.286608 -0.277243 -0.266274 -0.265626 -0.189471 -0.158977 -0.012110 0.066023 0.079069 0.091119 0.094710 0.099974 0.111512 0.117408 0.124487 0.126538 0.131272 0.135597 0.140766 0.146784 0.154123 0.163743 0.167258 0.171393 0.176879 0.182026 0.189217 0.198181 0.204296 0.214050 0.216291 0.221818 0.226534 0.230870 0.238331 0.251759 0.257958 0.273098 0.278218 0.289541 0.291188 0.294912 0.307333 0.318956 0.332041 0.334994 0.342397 0.358477 0.359259 0.373131 0.384285 0.398024 0.400083 0.407366 0.417467 0.418481 0.429540 0.454235 0.465012 0.482454 0.489943 0.500486 0.509825 0.530526 0.546106 0.568635 0.607168 0.628336 0.673021 0.699919 0.706658 0.734200 0.797244 0.841275 0.863728 0.876228 0.901861 0.941963 0.958511 0.969887 0.974287 0.994156 1.006808 1.034267 1.068566 1.075882 1.089182 1.100756 1.115468 1.119999 1.149794 1.163083 1.171780 1.175315 1.183893 1.204779 1.228758 1.237232 1.252412 1.269628 1.312068 1.320900 1.340762 1.379154 1.402603 1.479707 1.607313 22.470098 22.499866 22.562822 22.614441 22.636839 22.649920 22.652310 22.666645 22.686498 22.714181 31.453018 31.556175 22.048309 22.047573 15.961863 15.961578 15.956589 15.957896 15.956878 15.956982 15.955744 15.956044 15.955895 15.955659 1.974236 1.607568 1.388089 1.648919 1.505191 1.308214 1.360191 1.384061 1.510221 1.446239 1.451145 1.376226 1.052354 1.166731 1.062040 1.032348 1.140375 1.033142 1.056817 1.179974 1.138684 1.046542 1.098822 1.057362 1.060642 1.211168 1.203773 1.226648 1.306955 1.279694 1.379197 1.418798 1.260408 1.847537 1.673170 1.786629 1.039435 1.844604 1.108511 1.373014 1.115635 1.154496 1.215605 1.163970 1.126826 1.176149 1.181633 1.018646 1.064399 1.352693 1.203137 1.151594 1.023773 1.241334 1.105208 1.433375 1.004808 1.278888 1.229657 1.184666 1.490614 1.436809 1.330279 1.275447 1.299759 1.549140 1.699011 1.275788 1.538792 1.573206 1.353738 1.494165 1.379823 1.466008 1.421120 1.765911 2.096104 1.690988 2.046755 1.945211 1.759202 2.464852 1.737361 2.144347 1.827253 2.638754 2.223782 1.918527 1.958456 2.154468 1.858858 2.115302 2.203639 2.045438 2.822175 2.058873 1.985443 1.993069 2.085906 2.140752 2.290943 2.529109 2.567011 2.845746 2.724664 2.700064 2.750699 3.098063 3.166339 3.005970 2.986791 2.980312 2.668105 2.581148 2.743053 2.698117 2.712153 2.686364 2.671322 2.715705 2.726691 2.715344 2.886119 2.696367 2.667155 2.730605 2.800218 2.741588 2.941570 2.775290 2.781859 3.106065 2.773942 3.716454 3.728043 3.456697 57.420911 57.399886 57.413822 57.403005 57.398466 57.384787 57.390047 57.396860 57.391257 57.379163 80.093693 80.046423 4.991289838270D+02 PT2925.600S 2017-06-29T23:03:32.000+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 N N 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 -0.282014 0.027413 0.379449 0.387711 -0.477347 -0.472867 -0.443244 -0.751373 -0.749831 -0.741914 -0.769849 -0.421927 0.214504 0.207326 0.207500 0.211374 0.213530 0.216351 0.214296 0.228907 0.205645 0.208341 0.221193 0.234497 0.227455 0.232697 0.197136 0.212767 0.232477 0.216303 0.213218 0.200275 0.00000 -9.89432 -9.89059 -9.88974 -9.88294 -9.88253 -9.87602 -9.86925 -0.90464 -0.77333 -0.73187 -0.69821 -0.65683 -0.62333 -0.61286 -0.60312 -0.56880 -0.52533 -0.51645 -0.45078 -0.43690 -0.43004 -0.41134 -0.39330 -0.38504 -0.37524 -0.36288 -0.36063 -0.35158 -0.34577 -0.34011 -0.33123 -0.32199 -0.31428 -0.30847 -0.30480 -0.29603 -0.28661 -0.27724 -0.26627 -0.26563 -0.18947 -0.15898 -0.01211 0.06602 0.07907 0.09112 0.09471 0.09997 0.11151 0.11741 0.12449 0.12654 0.13127 0.13560 0.14077 0.14678 0.15412 0.16374 0.16726 0.17139 0.17688 0.18203 0.18922 0.19818 0.20430 0.21405 0.21629 0.22182 0.22653 0.23087 0.23833 0.25176 0.25796 0.27310 0.27822 0.28954 0.29119 0.29491 0.30733 0.31896 0.33204 0.33499 0.34240 0.35848 0.35926 0.37313 0.38429 0.39802 0.40008 0.40737 0.41747 0.41848 0.42954 0.45423 0.46501 0.48245 0.48994 0.50049 0.50983 0.53053 0.54611 0.56863 0.60717 0.62834 0.67302 0.69992 0.70666 0.73420 0.79724 0.84127 0.86373 0.87623 0.90186 0.94196 0.95851 0.96989 0.97429 0.99416 1.00681 1.03427 1.06857 1.07588 1.08918 1.10076 1.11547 1.12000 1.14979 1.16308 1.17178 1.17532 1.18389 1.20478 1.22876 1.23723 1.25241 1.26963 1.31207 1.32090 1.34076 1.37915 1.40260 1.47971 1.60731 22.47010 22.49987 22.56282 22.61444 22.63684 22.64992 22.65231 22.66664 22.68650 22.71418 31.45302 31.55618 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 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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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 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0.75829 0.54934 0.87651 0.92998 0.83199 0.16583 0.18140 0.30359 0.51686 0.26210 0.51422 0.27812 0.51503 0.27036 0.51444 0.28312 0.51575 0.27183 0.51559 0.27095 0.51091 0.25053 0.51324 0.25676 0.50989 0.28011 0.51157 0.26770 0.51439 0.26779 0.50844 0.25028 0.51547 0.26273 0.50946 0.25673 0.51042 0.28555 0.51035 0.26856 0.50943 0.24611 0.51157 0.29681 0.51199 0.28262 0.51649 0.30273 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 N N 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 -0.219871 0.069348 0.389971 0.369191 -0.499145 -0.457221 -0.442732 -0.746629 -0.756038 -0.728268 -0.725797 -0.585835 0.221040 0.207663 0.214616 0.202440 0.212426 0.213459 0.238568 0.229992 0.209995 0.220725 0.217822 0.241286 0.221808 0.233809 0.204032 0.221092 0.244468 0.191619 0.205384 0.180783 0.00000 -7.14273786e-02 -9.79713780e-01 -1.36228841e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1816 -2.4902 -0.0346 2.4970 -72.7925 -78.7994 -76.9911 -0.2948 -0.3995 -0.1595 3.4018 -2.6050 -0.7968 -0.2948 -0.3995 -0.1595 -7.9812 -4.8055 -18.7820 -6.6515 -0.4488 -5.4021 -1.3595 -2.4295 -6.3953 -1.5589 -1228.6094 -1041.7881 -466.9164 10.7461 12.2849 10.8982 -5.3812 27.9757 -10.0209 -379.5677 -298.3627 -257.5190 1.4631 0.1233 8.5623 0 -501.8104874 7.067E-9 7.585E-5 2.529177,-1.9367785,-0.5923986,-0.2191502,-0.2970313,-0.1185887 C01 [X(C10H20N2)] -0.0714274 -0.9797138 -0.0136229 @ 0.000428158 0.000059692 0.000233600 -0.000114954 -0.000088448 -0.000062688 -0.000200865 0.000011808 -0.000233186 -0.000052484 0.000034853 0.000000152 0.000089345 -0.000014136 0.000076454 -0.000020737 -0.000033617 0.000089027 -0.000012551 -0.000096188 -0.000004513 0.000009594 -0.000016239 0.000153036 -0.000171747 0.000017167 -0.000019654 0.000054824 -0.000042687 -0.000095986 0.000055345 0.000047582 -0.000010995 -0.000031858 0.000110485 -0.000118272 0.000012781 -0.000013455 0.000020004 0.000005215 0.000012999 0.000003823 -0.000019219 0.000030194 -0.000024710 -0.000023576 -0.000009209 0.000003006 0.000013218 0.000028643 -0.000008636 -0.000016399 0.000021225 -0.000004156 0.000037189 -0.000091112 0.000011340 0.000017811 0.000015661 -0.000044190 0.000021036 0.000017770 -0.000039680 -0.000005232 0.000055565 0.000003286 0.000028581 0.000015659 -0.000085869 -0.000017543 -0.000028629 0.000037137 0.000010989 0.000046564 0.000029914 -0.000004853 0.000008782 0.000002094 -0.000031944 0.000007998 0.000003439 0.000019278 -0.000002753 -0.000030300 -0.000018966 -0.000011082 0.000018291 -0.000044550 -0.000008337 0.000014448 -0.000004323 -0.000047439 0.000081533 -0.000011563 -0.000039316 0.000002252 148.12040000000002 AuxInfo=1/0/N:8,9,10,11,12,7,5,6,3,4,2,1/E:(1,2,3,4)(7,8)(9,10)/CRV:5.3,11.2/rA:32NN2CCCCCCCCCC3HHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s3;s4;s5s6;s3;s3;s4;s4;s2;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000093827 EM64L-G09RevD.01 29-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C10H20N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 148.12040000000002 0 1 AuxInfo=1/0/N:8,9,10,11,12,7,5,6,3,4,2,1/E:(1,2,3,4)(7,8)(9,10)/CRV:5.3,11.2/rA:32NN2CCCCCCCCCC3HHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s3;s4;s5s6;s3;s3;s4;s4;s2;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30505.inp" -scrdir="/scratch/" chk=000093827-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 000093827 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 14 14 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 14.0030740 14.0030740 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 2 2 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 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| 0.000488 0.000115 0.050517 0.014923 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.604873e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 802.4506937357 160 368 160 47 47 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 32 32 32 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 0 148.12040000000002 AuxInfo=1/0/N:8,9,10,11,12,7,5,6,3,4,2,1/E:(1,2,3,4)(7,8)(9,10)/CRV:5.3,11.2/rA:32NN2CCCCCCCCCC3HHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s3;s4;s5s6;s3;s3;s4;s4;s2;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.362358 0.000000 1.519162 2.558823 0.000000 1.518342 2.408559 2.649222 0.000000 2.505996 3.808250 1.557904 2.854046 0.000000 2.487297 3.624780 2.917900 1.553757 2.572319 0.000000 3.000200 4.344572 2.632137 2.614167 1.547273 1.550068 0.000000 2.519863 3.234261 1.555706 3.582057 2.554951 3.443645 3.207607 0.000000 2.540536 3.081539 1.562392 3.824421 2.485400 4.371394 3.923008 2.564918 0.000000 2.528566 3.277269 3.448521 1.555681 3.265657 2.581824 3.188617 4.738328 4.200863 0.000000 2.513696 2.664313 3.898645 1.549521 4.349761 2.503411 3.929483 4.513719 5.038546 2.514461 0.000000 2.397646 1.316689 3.036158 3.682895 4.514999 4.761602 5.293957 3.385353 3.082383 4.503574 3.905915 0.000000 2.813179 4.024927 2.166716 3.024376 1.106093 3.084393 2.187877 3.487387 2.569869 2.881251 4.570021 4.775771 0.000000 3.443512 4.666085 2.157625 3.936858 1.106962 3.477963 2.186952 2.699763 2.712477 4.346155 5.399641 5.168598 1.768178 0.000000 2.730431 3.672925 3.120887 2.156825 3.123323 1.107309 2.189602 3.137898 4.671807 3.508210 2.635977 4.673677 3.873052 3.871277 0.000000 3.441690 4.470762 3.991179 2.170953 3.459465 1.106389 2.192371 4.533100 5.390624 2.786764 2.716434 5.686738 3.796789 4.329314 1.773069 0.000000 3.728748 5.019182 3.145990 3.483594 2.192100 2.178927 1.106242 3.204631 4.469607 4.255973 4.624665 5.848169 3.048993 2.371177 2.337951 2.726623 0.000000 3.810125 5.148626 3.514103 3.175170 2.169103 2.195867 1.106241 4.261238 4.600283 3.266474 4.478281 6.166525 2.344643 2.678634 3.037364 2.362642 1.767661 0.000000 2.724609 2.949381 2.209769 3.949116 3.521873 4.081490 4.155967 1.103961 2.916921 5.194223 4.578649 2.765673 4.344798 3.751785 3.632041 5.154957 4.196954 5.227436 0.000000 2.849920 3.684828 2.208118 3.488133 2.751674 2.941811 2.830250 1.103955 3.525106 4.795548 4.294676 4.072325 3.806246 2.950086 2.392145 3.944822 2.575989 3.924145 1.784188 0.000000 3.477684 4.196921 2.198276 4.547483 2.863311 4.281487 3.691990 1.106306 2.723056 5.560497 5.586640 4.169595 3.776153 2.558101 4.030650 5.343934 3.512011 4.652605 1.789836 1.790638 0.000000 3.436049 4.151957 2.186352 4.541254 2.493018 4.833378 4.032010 3.009991 1.105567 4.779009 5.892146 4.173686 2.500341 2.298643 5.196993 5.812767 4.471924 4.571097 3.579521 3.906802 2.793296 0.000000 3.075849 3.223757 2.243027 4.528203 3.440957 5.126252 4.803536 2.686033 1.101161 5.069179 5.538682 2.763571 3.658339 3.552303 5.239191 6.189923 5.225359 5.582500 2.659860 3.770903 2.735370 1.774271 0.000000 2.621020 2.979766 2.208521 3.754912 2.941961 4.603579 4.309417 3.491226 1.103978 3.775834 4.922081 3.087006 2.629428 3.387682 5.073137 5.519450 5.056017 4.828795 3.754008 4.367994 3.797347 1.789878 1.787191 0.000000 2.862114 3.831759 3.297174 2.227067 2.730861 2.836192 2.863465 4.704406 3.875408 1.102827 3.500293 4.930300 2.068852 3.707801 3.868344 3.113477 3.968920 2.730905 5.331679 4.837845 5.349026 4.221238 4.877312 3.458488 0.000000 2.727759 3.048247 3.799192 2.185770 3.935219 3.527455 4.152431 5.154123 4.232866 1.104479 2.787436 4.166367 3.445183 4.989021 4.325086 3.808139 5.214792 4.298068 5.438010 5.386329 5.987390 4.927284 4.988385 3.577087 1.788602 0.000000 3.486038 4.172145 4.436912 2.199181 4.081856 2.878527 3.641887 5.619631 5.286691 1.106459 2.697544 5.448305 3.717669 5.136409 3.818758 2.636308 4.652134 3.498143 6.093812 5.514117 6.462727 5.817434 6.163118 4.873306 1.786793 1.791420 0.000000 2.722013 2.696712 3.988668 2.201356 4.649730 2.786994 4.217272 4.218070 5.216345 3.490156 1.103795 3.737488 5.089693 5.600849 2.454568 3.139130 4.693704 4.949002 4.112403 3.896845 5.318546 6.105682 5.548997 5.286018 4.379780 3.765610 3.752609 0.000000 2.838721 2.530823 4.346951 2.204799 4.965894 3.482465 4.791172 5.093160 5.217298 2.719325 1.099963 3.681002 5.024523 6.034656 3.682742 3.710570 5.573353 5.296033 5.013166 5.064429 6.161559 6.157612 5.635257 4.910528 3.778795 2.540417 2.944998 1.779325 0.000000 3.461485 3.760376 4.731779 2.174507 4.894107 2.674712 4.167358 5.338356 5.942733 2.783670 1.106726 5.012176 5.070437 5.941185 2.888326 2.415450 4.827652 4.516436 5.511351 4.961252 6.381359 6.709294 6.532326 5.810282 3.764734 3.225617 2.510482 1.797071 1.797003 0.000000 3.331376 2.039890 4.123253 4.424992 5.577911 5.608844 6.289538 4.413510 4.094464 5.167060 4.325675 1.095630 5.782865 6.259781 5.481152 6.450411 6.859331 7.140300 3.677001 5.039607 5.191426 5.179331 3.683326 3.964450 5.715032 4.670885 6.028502 4.110695 3.873707 5.406471 0.000000 2.814028 2.167998 2.872798 4.279582 4.412268 5.141557 5.391677 2.984730 2.611562 5.113911 4.750980 1.097615 4.751561 4.847456 5.014439 6.163101 5.827996 6.305737 2.302132 3.868920 3.531420 3.606379 1.965850 2.886078 5.343334 4.872860 6.130225 4.532263 4.668663 5.845907 1.872791 0.000000 C10H20N2 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 0 148.12040000000002 AuxInfo=1/0/N:8,9,10,11,12,7,5,6,3,4,2,1/E:(1,2,3,4)(7,8)(9,10)/CRV:5.3,11.2/rA:32NN2CCCCCCCCCC3HHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s3;s4;s5s6;s3;s3;s4;s4;s2;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1063415 0.9714594 0.6844848 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= 6328 NPrTT= 31188 LenC2= 6176 LenP2D= 21401. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 1.63D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 159 159 159 159 159 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -501.488437395483 -501.579823620477 -0.091386224994 -501.762199311287 -0.182375690810 -501.362747945529 0.399451365758 -501.756021924208 -0.393273978679 -501.809930234825 -0.053908310618 -501.810206410045 -0.000276175220 -501.810254451406 -0.000048041361 -501.810259808273 -0.000005356867 -501.810490370715 -0.000230562442 -501.810490769716 -0.000000399001 -501.810490568170 0.000000201545 -501.810490811036 -0.000000242866 -501.810490814715 -0.000000003679 -501.810490815203 -0.000000000488 -501.810490815280 -0.000000000076 -501.810490815267 0.000000000013 -501.810490815 17 4.991290226670e+02 -2.769847411462e+03 9.664572042436e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=85137806. IVT= 97606 IEndB= 97606 NGot= 939524096 MDV= 856472851 LenX= 856472851 LenY= 856446810 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= 12880 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 939523612 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=85049456. 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 5.36D-15 1.01D-09 XBig12= 1.80D+02 8.55D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 5.36D-15 1.01D-09 XBig12= 6.29D+01 2.03D+00. 96 vectors produced by pass 2 Test12= 5.36D-15 1.01D-09 XBig12= 1.68D-01 5.24D-02. 96 vectors produced by pass 3 Test12= 5.36D-15 1.01D-09 XBig12= 3.14D-05 5.95D-04. 38 vectors produced by pass 4 Test12= 5.36D-15 1.01D-09 XBig12= 1.38D-09 3.24D-06. 3 vectors produced by pass 5 Test12= 5.36D-15 1.01D-09 XBig12= 4.70D-14 1.75D-08. 1 vectors produced by pass 6 Test12= 5.36D-15 1.01D-09 XBig12= 6.33D-17 1.06D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 426 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 121.85 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 136.433 10.346 129.999 -1.707 -1.851 99.122 233.880 33.807 216.431 -7.836 -5.357 160.972 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1691.200S 2017-06-29T23:10:45.000+02:00 -14.02356 -14.00986 -9.94724 -9.93929 -9.89586 -9.89433 -9.89059 -9.88975 -9.88294 -9.88253 -9.87602 -9.86925 -0.90464 -0.77333 -0.73187 -0.69821 -0.65683 -0.62333 -0.61286 -0.60312 -0.56880 -0.52533 -0.51645 -0.45078 -0.43690 -0.43004 -0.41134 -0.39330 -0.38505 -0.37524 -0.36288 -0.36063 -0.35159 -0.34577 -0.34011 -0.33123 -0.32199 -0.31428 -0.30847 -0.30480 -0.29603 -0.28661 -0.27724 -0.26627 -0.26563 -0.18946 -0.15898 -0.01211 0.06601 0.07909 0.09111 0.09471 0.09997 0.11152 0.11740 0.12449 0.12653 0.13128 0.13559 0.14076 0.14678 0.15412 0.16374 0.16724 0.17138 0.17687 0.18202 0.18921 0.19818 0.20429 0.21405 0.21630 0.22182 0.22653 0.23087 0.23833 0.25175 0.25794 0.27309 0.27821 0.28954 0.29117 0.29493 0.30732 0.31895 0.33203 0.33499 0.34239 0.35848 0.35924 0.37313 0.38426 0.39801 0.40008 0.40731 0.41745 0.41848 0.42953 0.45422 0.46492 0.48245 0.48995 0.50050 0.50979 0.53054 0.54615 0.56866 0.60715 0.62830 0.67303 0.69993 0.70668 0.73421 0.79727 0.84127 0.86374 0.87622 0.90190 0.94194 0.95852 0.96988 0.97427 0.99414 1.00682 1.03427 1.06857 1.07590 1.08919 1.10076 1.11548 1.12001 1.14978 1.16309 1.17177 1.17534 1.18389 1.20478 1.22877 1.23723 1.25241 1.26965 1.31207 1.32090 1.34080 1.37918 1.40262 1.47971 1.60730 22.47010 22.49987 22.56282 22.61444 22.63684 22.64992 22.65231 22.66664 22.68650 22.71418 31.45302 31.55619 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 N N 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 -0.219675 0.069328 0.389518 0.369990 -0.498973 -0.457850 -0.442527 -0.746739 -0.756244 -0.728533 -0.725951 -0.585971 0.221043 0.207661 0.214720 0.202524 0.212407 0.213446 0.238621 0.230051 0.210045 0.220724 0.217858 0.241328 0.221820 0.233844 0.204053 0.221106 0.244483 0.191633 0.205447 0.180813 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 N N C C C C C C C C C C -0.219675 0.069328 0.389518 0.369990 -0.070269 -0.040606 -0.016675 -0.068022 -0.076334 -0.068815 -0.068730 -0.199711 0.00000 -9.11030913e-02 -9.78240682e-01 3.19734924e-04 1.36432603e+02 1.03455214e+01 1.29998901e+02 -1.70654095e+00 -1.85124054e+00 9.91219866e+01 -18.9726 -7.0828 -0.0010 -0.0007 0.0003 11.7013 53.1759 111.1807 117.3042 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 53.0603 111.1626 117.2605 150.6465 171.7869 203.0021 224.5955 241.3541 248.7641 268.6734 281.6529 293.4477 336.4299 350.8705 369.7262 390.3914 401.5675 440.6043 470.1344 485.8011 550.1747 575.9379 666.8005 733.3174 736.3025 800.6118 822.1002 867.7541 872.0395 899.6406 918.3924 923.0097 958.3618 976.4052 983.7379 999.6739 1017.7871 1043.8971 1089.7241 1112.5377 1130.5528 1134.9300 1158.5255 1175.0233 1192.6295 1226.4987 1241.6110 1254.4196 1266.0569 1285.8747 1330.4799 1341.4869 1352.5446 1368.2457 1378.9417 1391.0476 1393.8066 1447.4348 1458.2080 1461.1958 1462.6535 1463.8115 1468.1746 1472.9417 1481.5139 1484.4589 1486.2900 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