Gaussian 09 GINC-KIMIK2077 CBGUSER 000030545 EM64L-G09RevD.01 1-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 320.11799999999977 0 1 AuxInfo=1/0/N:20,21,19,15,16,17,18,13,14,11,12,7,8,6,4,9,5,3,2,10,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:32BrC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;s2;s2;s2;s4;s3;s3;s6;s1s5s9;s4;s5;s7s11;s8s12;s7;s8;s6;s9;s15s16;s17;s18s20;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4881.inp" -scrdir="/scratch/" chk=000030545.chk nprocshared=4 mem=3GB #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 000030545 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 79 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 78.9183361 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 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 1 2 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 11 11 12 12 13 14 15 15 16 16 17 17 18 18 19 20 20 21 10 3 4 5 7 8 6 11 10 12 9 17 13 15 14 16 10 18 13 22 14 23 24 25 19 26 19 27 20 28 21 29 30 21 31 32 1.9521 1.4236 1.4204 1.4117 1.4115 1.4162 1.4383 1.4137 1.3975 1.4015 1.417 1.4183 1.3944 1.4031 1.3977 1.4026 1.3987 1.4061 1.3972 1.0871 1.3934 1.0845 1.0882 1.0881 1.3922 1.088 1.3925 1.088 1.3974 1.087 1.3912 1.0845 1.0861 1.3856 1.086 1.0857 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 2 2 7 2 2 6 2 2 10 4 4 9 3 3 13 3 3 14 6 6 10 1 1 5 4 4 13 5 5 14 7 7 11 8 8 12 7 7 19 8 8 19 6 6 20 9 9 21 15 15 16 17 17 21 18 18 20 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 4 5 5 7 8 8 6 11 11 10 12 12 9 17 17 13 15 15 14 16 16 10 18 18 5 9 9 13 22 22 14 23 23 11 24 24 12 25 25 19 26 26 19 27 27 20 28 28 21 29 29 16 30 30 21 31 31 20 32 32 120.9957 118.8292 120.1752 120.2075 120.5112 119.2813 119.5006 116.7885 123.7109 119.6492 119.9417 120.4091 119.1352 124.2374 116.6274 118.9757 119.8429 121.1815 119.2785 119.7346 120.9869 120.0022 120.5737 119.4242 118.9613 119.5009 121.5378 122.3681 121.1741 116.4578 120.9344 123.9462 115.1194 120.6647 120.6928 118.6425 120.505 120.6611 118.834 120.5525 120.6351 118.8124 120.5636 120.6502 118.7862 122.2409 121.1598 116.5993 121.105 124.0047 114.8903 120.0252 119.9936 119.9812 119.9391 119.9296 120.1313 119.5139 120.2664 120.2197 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 5 5 3 3 5 5 3 3 4 4 2 2 8 8 2 2 7 7 2 2 11 11 2 2 6 6 2 2 12 12 2 2 10 10 4 4 17 17 4 4 9 9 3 3 15 15 3 3 13 13 3 3 16 16 3 3 14 14 6 6 18 18 6 6 10 10 4 4 22 22 5 5 23 23 7 7 26 26 8 8 27 27 6 6 28 28 9 9 29 29 17 17 31 31 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 8 8 8 8 6 6 6 6 11 11 11 11 10 10 10 10 12 12 12 12 9 9 9 9 17 17 17 17 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 10 10 10 10 18 18 18 18 13 13 13 13 14 14 14 14 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 7 8 7 8 6 11 6 11 10 12 10 12 13 15 13 15 14 16 14 16 9 17 9 17 13 22 13 22 1 9 1 9 14 23 14 23 10 18 10 18 20 28 20 28 11 24 11 24 19 26 19 26 12 25 12 25 19 27 19 27 1 5 1 5 21 29 21 29 7 24 7 24 8 25 8 25 16 30 16 30 15 30 15 30 21 31 21 31 20 32 20 32 18 32 18 32 -0.0095 179.9953 179.9998 0.0045 -179.9953 0.0047 -0.0047 179.9953 -179.9998 0.0097 0.0094 -179.9811 0.0046 -179.9953 179.9999 0.0 -0.0094 -179.9999 179.9953 0.0048 0.0 179.9902 180.0 -0.0098 0.0049 180.0 -179.9951 0.0 179.9751 -0.0095 -0.0344 179.9809 -0.0193 179.9935 179.9902 0.0031 0.0 179.9953 -179.991 0.0043 -179.9899 0.0042 0.0005 179.9947 0.0048 179.9952 -179.9953 -0.0049 -0.0001 179.9986 -180.0 -0.0013 0.0 -179.9927 179.9904 -0.0023 -0.0096 179.9925 -180.0 0.0022 -179.9798 0.0048 0.0249 -179.9905 -0.0096 179.9997 179.9857 -0.005 -0.0098 179.9996 179.9948 0.0043 0.0144 -179.9928 -179.9974 -0.0045 -0.0047 -179.9939 179.9966 0.0075 0.0096 179.9988 -179.9925 -0.0033 -0.0003 179.9969 -179.9947 0.0025 0.0097 -179.9984 -179.9987 -0.0068 -0.0047 -179.9966 179.998 0.0061 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 10878 NPrTT= 56070 LenC2= 9880 LenP2D= 33019. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 233 RedAO= T EigKep= 7.52D-05 NBF= 233 NBsUse= 233 1.00D-06 EigRej= -1.00D+00 NBFU= 233 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01751 0.01785 0.01817 0.01872 0.01908 0.01939 0.01961 0.01970 0.01993 0.02011 0.02025 0.02032 0.02060 0.02063 0.02069 0.02090 0.02105 0.02111 0.02114 0.02117 0.02119 0.02125 0.02144 0.02150 0.02156 0.02189 0.02192 0.02205 0.02245 0.12129 0.14913 0.15992 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16010 0.16073 0.16264 0.21993 0.22133 0.22452 0.22492 0.22672 0.23517 0.24047 0.24416 0.24548 0.24874 0.24965 0.24992 0.26078 0.31530 0.33234 0.34996 0.35027 0.35046 0.35057 0.35152 0.35255 0.35274 0.35289 0.35302 0.35449 0.35590 0.37644 0.38583 0.39532 0.39959 0.40431 0.41210 0.41851 0.42318 0.43273 0.43358 0.43847 0.44727 0.44978 0.45276 0.45408 0.45459 0.45905 0.46104 0.46502 0.46794 0.47465 0.49984 0.55252 RFO step: Lambda=-1.17713079D-06. 1 2 0.00051451 0.00000025 0.00000024 0.00000001 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 3.73819 2.72690 2.70867 2.76106 2.72535 2.72553 2.74401 2.72675 2.66380 2.74294 2.74865 2.70817 2.71898 2.69396 2.73509 2.67822 2.71184 2.71371 2.61729 2.06532 2.60373 2.06510 2.07138 2.07151 2.65722 2.07128 2.67294 2.07143 2.63803 2.06550 2.63416 2.06548 2.06959 2.69648 2.06968 2.06943 2.09630 2.08143 2.10545 2.09867 2.10851 2.07600 2.08980 2.06468 2.12871 2.06337 2.06483 2.15499 2.09286 2.13217 2.05816 2.06738 2.08880 2.12700 2.06757 2.09018 2.12543 2.06401 2.07460 2.14457 2.07089 2.06141 2.15088 2.12670 2.08824 2.06824 2.12469 2.06368 2.09481 2.11264 2.07209 2.09845 2.11933 2.06733 2.09653 2.10617 2.07654 2.10047 2.10815 2.07889 2.09614 2.12861 2.08622 2.06835 2.11866 2.07220 2.09232 2.09707 2.09445 2.09167 2.09229 2.09609 2.09481 2.09405 2.09405 2.09509 -0.00001 3.14159 3.14158 -0.00001 -3.14158 0.00002 0.00002 -3.14157 -3.14158 0.00002 0.00001 -3.14158 0.00000 -3.14159 3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 -0.00003 3.14156 3.14156 -0.00004 -0.00001 3.14157 3.14159 -0.00002 3.14156 -0.00003 -0.00004 3.14156 -0.00001 3.14158 3.14158 -0.00001 0.00002 -3.14159 -3.14157 0.00001 3.14159 -0.00001 -0.00001 3.14157 0.00001 -3.14158 -3.14159 0.00001 0.00000 3.14159 -3.14159 0.00001 0.00001 -3.14158 -3.14158 0.00002 0.00000 3.14159 3.14159 0.00000 -3.14157 0.00002 0.00003 -3.14157 -0.00001 3.14159 3.14158 -0.00001 0.00000 3.14159 -3.14158 0.00001 0.00000 3.14158 -3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 0.00000 3.14159 -3.14158 0.00001 0.00000 -3.14159 3.14159 0.00000 0.00000 3.14159 -3.14158 0.00000 -0.00003 0.00000 -0.00001 -0.00014 -0.00009 -0.00008 0.00004 0.00004 -0.00031 -0.00012 0.00000 0.00006 -0.00003 0.00001 0.00003 0.00002 0.00009 0.00004 0.00007 -0.00001 0.00007 0.00005 -0.00002 -0.00003 0.00007 -0.00001 0.00006 0.00000 -0.00004 -0.00001 0.00004 -0.00005 -0.00001 0.00001 0.00001 -0.00001 0.00007 -0.00005 -0.00003 -0.00004 -0.00002 0.00006 0.00000 -0.00006 0.00006 0.00006 0.00015 -0.00021 -0.00001 0.00000 0.00002 0.00004 0.00000 -0.00004 0.00005 -0.00001 -0.00004 -0.00010 0.00000 0.00010 -0.00046 0.00038 0.00008 -0.00001 0.00002 -0.00001 -0.00009 0.00006 0.00003 -0.00001 0.00003 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0.00011 0.00002 0.00015 0.00018 0.00009 -0.00006 0.00008 -0.00017 0.00019 -0.00006 0.00006 0.00007 0.00001 0.00009 0.00020 0.00000 0.00006 0.00005 0.00007 0.00008 0.00003 0.00004 0.00008 0.00004 0.00003 0.00006 0.00006 0.00003 0.00009 0.00004 0.00005 0.00007 0.00005 0.00006 -0.00003 0.00003 0.00000 0.00002 -0.00007 0.00005 -0.00003 0.00003 0.00000 0.00011 0.00005 -0.00016 0.00003 -0.00014 0.00011 -0.00006 -0.00007 0.00012 -0.00004 -0.00006 0.00010 -0.00002 -0.00013 0.00014 -0.00028 0.00037 -0.00009 0.00001 0.00002 -0.00003 -0.00003 0.00007 -0.00003 0.00003 0.00007 -0.00010 0.00006 0.00012 -0.00018 0.00001 -0.00006 0.00005 0.00000 -0.00009 0.00010 -0.00001 -0.00004 0.00004 0.00004 -0.00001 -0.00003 0.00007 -0.00005 -0.00002 -0.00005 -0.00012 0.00016 0.00004 -0.00018 0.00014 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00002 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 3.73815 2.72687 2.70867 2.76070 2.72506 2.72525 2.74416 2.72688 2.66329 2.74276 2.74857 2.70835 2.71884 2.69397 2.73509 2.67826 2.71184 2.71377 2.61746 2.06523 2.60393 2.06516 2.07131 2.07141 2.65735 2.07124 2.67306 2.07140 2.63797 2.06544 2.63425 2.06534 2.06953 2.69642 2.06966 2.06938 2.09659 2.08121 2.10538 2.09851 2.10848 2.07620 2.08981 2.06440 2.12897 2.06342 2.06533 2.15444 2.09282 2.13229 2.05807 2.06754 2.08879 2.12685 2.06781 2.09011 2.12527 2.06378 2.07478 2.14462 2.06965 2.06239 2.15115 2.12673 2.08842 2.06803 2.12436 2.06416 2.09467 2.11260 2.07228 2.09831 2.11919 2.06749 2.09651 2.10613 2.07682 2.10024 2.10815 2.07923 2.09580 2.12857 2.08657 2.06805 2.11849 2.07300 2.09169 2.09698 2.09454 2.09166 2.09237 2.09615 2.09467 2.09410 2.09429 2.09480 -0.00001 3.14159 3.14158 -0.00001 -3.14158 0.00001 0.00001 -3.14158 -3.14158 0.00001 0.00001 -3.14158 0.00000 -3.14159 3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 -0.00002 3.14157 3.14157 -0.00003 -0.00001 3.14158 3.14159 -0.00001 3.14157 -0.00002 -0.00002 3.14157 -0.00001 3.14159 3.14159 -0.00001 0.00001 -3.14159 -3.14158 0.00001 3.14159 -0.00001 -0.00001 3.14158 0.00001 -3.14158 -3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 0.00001 -3.14159 -3.14159 0.00001 0.00000 3.14159 -3.14159 0.00000 -3.14158 0.00001 0.00002 -3.14158 0.00000 3.14159 3.14158 -0.00001 0.00000 3.14159 -3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000457 0.000061 0.005320 0.000515 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.007251e-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 R33 R34 R35 R36 1 2 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 11 11 12 12 13 14 15 15 16 16 17 17 18 18 19 20 20 21 10 3 4 5 7 8 6 11 10 12 9 17 13 15 14 16 10 18 13 22 14 23 24 25 19 26 19 27 20 28 21 29 30 21 31 32 1.9782 1.443 1.4334 1.4611 1.4422 1.4423 1.4521 1.4429 1.4096 1.4515 1.4545 1.4331 1.4388 1.4256 1.4473 1.4173 1.435 1.436 1.385 1.0929 1.3778 1.0928 1.0961 1.0962 1.4061 1.0961 1.4145 1.0962 1.396 1.093 1.3939 1.093 1.0952 1.4269 1.0952 1.0951 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 3 3 4 2 2 7 2 2 6 2 2 10 4 4 9 3 3 13 3 3 14 6 6 10 1 1 5 4 4 13 5 5 14 7 7 11 8 8 12 7 7 19 8 8 19 6 6 20 9 9 21 15 15 16 17 17 21 18 18 20 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 4 5 5 7 8 8 6 11 11 10 12 12 9 17 17 13 15 15 14 16 16 10 18 18 5 9 9 13 22 22 14 23 23 11 24 24 12 25 25 19 26 26 19 27 27 20 28 28 21 29 29 16 30 30 21 31 31 20 32 32 120.1093 119.2574 120.6334 120.2448 120.8089 118.9463 119.7367 118.2973 121.966 118.2222 118.306 123.4718 119.9123 122.1641 117.9237 118.4521 119.6795 121.8684 118.4632 119.7584 121.7783 118.2589 118.866 122.8751 118.6533 118.1101 123.2366 121.8509 119.6474 118.5017 121.7359 118.2402 120.0239 121.0455 118.7221 120.2323 121.4286 118.4492 120.1222 120.6746 118.977 120.3483 120.7882 119.1116 120.1002 121.9603 119.5318 118.5079 121.3903 118.7284 119.8814 120.153 120.0029 119.8441 119.8795 120.0969 120.0235 119.9802 119.9802 120.0396 -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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0005|-DE/DX = 0.0004|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 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 4 4 5 5 3 3 5 5 3 3 4 4 2 2 8 8 2 2 7 7 2 2 11 11 2 2 6 6 2 2 12 12 2 2 10 10 4 4 17 17 4 4 9 9 3 3 15 15 3 3 13 13 3 3 16 16 3 3 14 14 6 6 18 18 6 6 10 10 4 4 22 22 5 5 23 23 7 7 26 26 8 8 27 27 6 6 28 28 9 9 29 29 17 17 31 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 8 8 8 8 6 6 6 6 11 11 11 11 10 10 10 10 12 12 12 12 9 9 9 9 17 17 17 17 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 10 10 10 10 18 18 18 18 13 13 13 13 14 14 14 14 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 7 8 7 8 6 11 6 11 10 12 10 12 13 15 13 15 14 16 14 16 9 17 9 17 13 22 13 22 1 9 1 9 14 23 14 23 10 18 10 18 20 28 20 28 11 24 11 24 19 26 19 26 12 25 12 25 19 27 19 27 1 5 1 5 21 29 21 29 7 24 7 24 8 25 8 25 16 30 16 30 15 30 15 30 21 31 21 31 20 32 20 32 18 32 18 -0.0005 179.9996 179.9991 -0.0008 -179.9993 0.0009 0.0011 -179.9987 -179.999 0.0011 0.0006 -179.9992 -0.0002 -179.9998 179.9997 0.0 -0.0001 -180.0001 180.0 0.0 -0.0018 179.9979 179.998 -0.0023 -0.0006 179.9988 179.9996 -0.001 179.9981 -0.0016 -0.0021 179.9982 -0.0007 179.9991 179.9995 -0.0007 0.0009 -179.9996 -179.9989 0.0007 179.9997 -0.0008 -0.0005 179.9989 0.0005 -179.9993 -179.9998 0.0003 0.0 -180.0001 -179.9996 0.0003 0.0006 -179.9992 -179.9994 0.0009 0.0 180.0 -180.0001 -0.0001 -179.9988 0.0009 0.0016 -179.9986 -0.0004 179.9999 179.9991 -0.0006 -0.0001 179.9997 -179.9995 0.0003 -0.0002 179.9995 180.0 -0.0002 -0.0001 -180.0 -180.0 0.0 0.0001 180.0 -179.9999 0.0 0.0001 179.9999 -179.9994 0.0004 -0.0001 -179.9997 179.9996 0.0 0.0002 -180.0001 -179.9996 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 320.11799999999977 AuxInfo=1/0/N:20,21,19,15,16,17,18,13,14,11,12,7,8,6,4,9,5,3,2,10,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:32BrC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;s2;s2;s2;s4;s3;s3;s6;s1s5s9;s4;s5;s7s11;s8s12;s7;s8;s6;s9;s15s16;s17;s18s20;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.226250 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 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 1.21276 0.78727 1.31939 0.99672 1.34930 0.45274 0.22915 0.55024 0.02407 0.01098 0.02151 1.17423 0.81358 0.74909 0.45482 0.93444 0.92615 0.79198 -0.10553 0.07734 0.21543 1.17422 0.81359 0.74924 0.46214 0.92826 0.93586 0.79099 -0.05385 -0.00180 0.21096 1.17426 0.81371 0.75192 0.43032 0.92465 0.93241 0.78367 -0.22740 -0.18723 0.21242 1.17421 0.81367 0.75551 0.36763 0.93229 0.94292 0.79788 -0.28044 -0.54118 0.18394 1.17427 0.81369 0.75164 0.43969 0.92762 0.91953 0.79070 -0.10007 -0.11451 0.21283 1.17425 0.81373 0.75977 0.37269 0.94397 0.93808 0.77922 -0.13524 -0.37199 0.19791 1.17426 0.81374 0.75961 0.36980 0.94065 0.93867 0.77859 -0.19125 -0.29226 0.19894 1.17423 0.81367 0.75535 0.39474 0.94487 0.92503 0.79706 -0.09781 -0.67445 0.18624 1.17441 0.81365 0.72748 0.85574 0.93600 0.78039 0.83766 0.70520 0.07076 0.29997 1.17432 0.81394 0.74715 0.56702 0.93767 0.93632 0.76061 0.18535 0.12060 0.24519 1.17431 0.81388 0.74956 0.57694 0.93437 0.95144 0.75640 0.23536 0.12308 0.24298 1.17433 0.81391 0.74930 0.56943 0.93433 0.94294 0.75817 0.20456 0.14098 0.24631 1.17434 0.81390 0.75050 0.57820 0.94523 0.93682 0.75176 0.23128 0.12310 0.24803 1.17433 0.81395 0.75175 0.55124 0.92708 0.94721 0.76113 0.08661 0.21120 0.24761 1.17433 0.81395 0.75175 0.55388 0.93037 0.94420 0.76007 0.09924 0.19430 0.24761 1.17433 0.81397 0.75063 0.54263 0.92635 0.94183 0.76225 0.03859 0.18666 0.24430 1.17432 0.81391 0.75279 0.55785 0.92145 0.96243 0.75596 0.05572 0.25433 0.24125 1.17436 0.81408 0.75336 0.52732 0.95039 0.92831 0.75385 0.15138 -0.04385 0.24070 1.17436 0.81405 0.75497 0.51794 0.93316 0.94123 0.75556 0.05840 0.07495 0.24151 1.17436 0.81406 0.75536 0.52792 0.95148 0.92947 0.75175 0.15387 -0.01604 0.23955 0.52194 0.24458 0.51570 0.22527 0.51935 0.23714 0.51964 0.23220 0.51983 0.23236 0.51969 0.23196 0.52196 0.24102 0.51609 0.22129 0.52063 0.24389 0.52018 0.24311 0.52075 0.23719 0.9246 1.7073 0.0008 1.9416 -108.7833 -116.1352 -137.2020 -4.4530 -0.0005 -0.0013 11.9235 4.5717 -16.4952 -4.4530 -0.0005 -0.0013 64.1069 108.6974 0.0151 34.8069 40.5168 0.0213 21.3980 28.6694 0.0106 -0.0096 -5121.3606 -2559.4864 -159.7196 -237.4925 -0.0651 -228.0674 -0.0629 -0.0442 -0.0620 -1300.7459 -1120.6782 -533.7792 -0.0170 -0.0062 -63.8838 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 0 320.11799999999977 AuxInfo=1/0/N:20,21,19,15,16,17,18,13,14,11,12,7,8,6,4,9,5,3,2,10,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:32BrC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;s2;s2;s2;s4;s3;s3;s6;s1s5s9;s4;s5;s7s11;s8s12;s7;s8;s6;s9;s15s16;s17;s18s20;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.293886 0.000000 5.429158 1.443014 0.000000 4.836218 1.433368 2.492395 0.000000 2.928200 1.461091 2.505582 2.514673 0.000000 4.300490 2.495558 3.817842 1.452069 2.898106 0.000000 6.749491 2.501742 1.442196 2.888499 3.829895 4.340558 0.000000 5.560580 2.508866 1.442288 3.815560 2.896027 5.004423 2.484668 0.000000 2.940668 2.888418 4.331362 2.516070 2.502766 1.454524 5.217309 5.210886 0.000000 1.978163 2.463687 3.778949 2.858067 1.409623 2.480217 4.965360 4.305209 1.435042 0.000000 6.278437 2.469312 2.841362 1.442934 3.818318 2.531615 2.458433 4.283457 3.850460 4.300319 0.000000 3.202063 2.500580 2.854677 3.820907 1.451500 4.348857 4.296599 2.464333 3.846232 2.520081 4.968862 0.000000 7.078332 2.854586 2.475351 2.471750 4.315621 3.802474 1.438823 3.790943 4.987780 5.142126 1.385009 5.156873 0.000000 4.571195 2.871353 2.482898 4.304721 2.471682 5.181236 3.799043 1.447347 4.974413 3.773041 5.147476 1.377833 4.958200 0.000000 7.905814 3.800142 2.479562 4.314013 4.985025 5.766044 1.425582 2.846218 6.605759 6.233467 3.767036 5.137027 2.503677 4.293431 0.000000 6.927927 3.797589 2.473445 4.965798 4.313261 6.265820 2.843915 1.417251 6.593002 5.722325 5.122737 3.761310 4.282551 2.502785 2.444591 0.000000 5.408835 3.821233 5.017412 2.525445 4.330399 1.433103 5.248646 6.306724 2.474213 3.777648 2.978908 5.781539 4.363902 6.591052 6.647301 7.490837 0.000000 3.192372 4.324180 5.767185 3.818284 3.822525 2.488891 6.615450 6.619392 1.436035 2.521656 5.020377 5.041684 6.263657 6.271042 8.017125 8.012446 2.818917 0.000000 7.981983 4.300373 2.857373 5.166611 5.177731 6.584524 2.460654 2.462012 7.188729 6.547124 4.919081 4.926340 3.786346 3.796136 1.406138 1.414457 7.636881 8.624553 0.000000 5.531901 4.969435 6.268694 3.807715 5.178458 2.473965 6.613126 7.478263 2.854968 4.289595 4.374892 6.605255 5.759884 7.582349 8.021917 8.730354 1.395984 2.442744 8.967813 0.000000 4.576306 5.172624 6.585804 4.317518 4.970661 2.865508 7.205897 7.612468 2.467903 3.792951 5.234171 6.289606 6.586586 7.442316 8.631266 8.960368 2.443266 1.393940 9.408895 1.426915 0.000000 6.908612 3.461850 3.934186 2.199253 4.707237 2.766722 3.438742 5.376159 4.212178 4.953812 1.092922 5.952675 2.134798 6.217547 4.636566 6.183685 2.644587 5.155395 5.880246 3.977246 5.072011 0.000000 2.676765 3.484476 3.947456 4.699062 2.191383 4.982189 5.389402 3.454899 4.186186 2.754282 5.943287 1.092803 6.222598 2.144629 6.202658 4.645114 6.388512 5.161825 5.898289 7.035295 6.504342 6.879703 0.000000 8.160696 3.950710 3.465009 3.464367 5.411733 4.686090 2.188040 4.668350 5.963821 6.212815 2.156046 6.223285 1.096125 5.931161 2.729664 4.915395 5.009406 7.173794 4.129947 6.386107 7.356437 2.458478 7.297411 0.000000 5.127451 3.967494 3.469886 5.400854 3.465228 6.252774 4.673081 2.192734 5.951456 4.665363 6.212884 2.148492 5.928158 1.096196 4.920434 2.726595 7.670363 7.186505 4.135843 8.627061 8.412135 7.290808 2.474751 6.849120 0.000000 8.885515 4.677333 3.467689 4.945652 5.957326 6.378363 2.178910 3.942288 7.366196 7.139341 4.108311 6.206702 2.728951 5.389467 1.096076 3.440281 7.081793 8.741793 2.176245 8.476552 9.226458 4.788163 7.280291 2.495404 6.000975 0.000000 7.297505 4.678260 3.463069 5.938515 4.943586 7.172787 3.940070 2.172965 7.351688 6.338815 6.192436 4.099103 5.378686 2.726439 3.437358 1.096155 8.452226 8.740289 2.181147 9.646635 9.774322 7.262031 4.797479 5.995638 2.490143 4.345932 0.000000 6.407593 4.182600 5.156465 2.758922 4.983755 2.189212 5.080638 6.544124 3.469723 4.663698 2.638145 6.409405 3.962239 7.046484 6.404583 7.593567 1.093016 3.911687 7.535322 2.144750 3.426240 1.941064 7.131309 4.399455 8.141770 6.677482 8.617206 0.000000 2.660577 4.956629 6.377984 4.694539 4.157811 3.475297 7.371211 7.047570 2.183053 2.751437 5.984608 5.157205 7.165400 6.481882 8.737729 8.462942 3.911919 1.093002 9.213955 3.434967 2.157738 6.200790 5.043188 8.122124 7.290041 9.533550 9.088503 5.004664 0.000000 9.007776 5.395550 3.952546 6.235587 6.244752 7.663233 3.452051 3.450587 8.283894 7.624947 5.892816 5.895469 4.672331 4.677670 2.171807 2.177585 8.681850 9.719729 1.095178 10.026556 10.496295 6.800961 6.815693 4.831908 4.832051 2.507576 2.509199 8.526914 10.303707 0.000000 6.583325 5.942224 7.178005 4.687629 6.247779 3.462788 7.377342 8.444578 3.950190 5.384799 5.014380 7.682815 6.380950 8.625315 8.755702 9.650908 2.163720 3.432750 9.788399 1.095225 2.190778 4.407966 8.129491 6.866274 9.681496 9.108813 10.600920 2.466909 4.337066 10.823256 0.000000 5.124274 6.241098 7.663439 5.412615 5.941633 3.960596 8.300987 8.653789 3.458267 4.679331 6.304133 7.198972 7.665637 8.406654 9.726339 10.016516 3.433763 2.160531 10.494799 2.190845 1.095097 6.078340 7.305726 8.409644 9.340843 10.317018 10.805520 4.325360 2.485702 11.583791 2.523120 0.000000 0.4063762 0.2018776 0.1348750 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= 226 227 227 227 227 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 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= 10878 NPrTT= 56070 LenC2= 9849 LenP2D= 32795. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 233 RedAO= T EigKep= 7.69D-05 NBF= 233 NBsUse= 233 1.00D-06 EigRej= -1.00D+00 NBFU= 233 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= 226 226 227 227 227 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 1 1 -780.837263279950 -780.927448302428 -0.090185022477 -781.015534217988 -0.088085915560 -780.426411274588 0.589122943401 -781.017579074584 -0.591167799996 -781.093773289710 -0.076194215126 -781.095278530952 -0.001505241242 -781.095510518749 -0.000231987798 -781.095576644427 -0.000066125678 -781.095582745869 -0.000006101442 -781.095583588454 -0.000000842585 -781.095583647725 -0.000000059271 -781.095583652283 -0.000000004558 -781.095583653306 -0.000000001023 -781.095583653349 -0.000000000042 -781.095583653362 -0.000000000013 -781.095583653 16 7.695615577336e+02 -4.705234546219e+03 1.706074691698e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=378185303. IVT= 184277 IEndB= 184277 NGot= 402653184 MDV= 30874217 LenX= 30874217 LenY= 30819487 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= 27261 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 3.63747068e-01 6.71717821e-01 3.32055409e-04 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 35 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.002846173 -0.006801111 0.000005154 0.004586369 0.015510700 0.000014877 -0.009769549 -0.002446344 -0.000013706 0.000153614 -0.001711197 -0.000011080 -0.024906263 -0.019479871 0.000015248 0.002555577 0.015923352 0.000018461 0.013614579 -0.000555521 -0.000003482 0.018049878 0.008774904 0.000008487 -0.013319271 -0.018335829 -0.000006498 0.010993593 -0.009622137 -0.000019125 0.013306066 0.020787211 -0.000011180 0.048986983 -0.023820447 -0.000021777 -0.033994683 0.020167138 0.000013708 -0.030437919 -0.028326729 0.000016876 0.015078663 0.005743020 -0.000006909 0.008233963 -0.006660598 -0.000010568 -0.004253688 0.011352863 0.000002427 -0.032534062 0.007535097 0.000013213 0.009389852 0.005743095 0.000015638 0.012018986 0.025677132 0.000003663 -0.007072136 -0.022042872 -0.000017477 -0.005835086 0.002411977 -0.000000096 -0.009690449 -0.001260906 0.000002360 0.003661046 0.003753200 -0.000003143 0.004703731 -0.002734275 0.000001299 -0.000684418 0.006214526 -0.000000384 0.000657013 -0.006312176 -0.000000837 0.005403499 0.003911408 -0.000003252 0.006890437 -0.007938534 -0.000002849 0.006185284 0.000825710 -0.000003760 -0.002994221 0.005819051 0.000000525 -0.006131218 -0.002101837 0.000004188 0.048986983 0.011862673 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -781.116124327757 -781.116132556705 -0.000008228948 -781.116130728607 0.000001828098 -781.116133081076 -0.000002352469 -781.116133179580 -0.000000098504 -781.116133196997 -0.000000017417 -781.116133199512 -0.000000002515 -781.116133199671 -0.000000000159 -781.116133199706 -0.000000000035 -781.116133199718 -0.000000000012 -781.116133200 10 7.682064954620e+02 -4.659587977658e+03 1.684015546975e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=378185303. IVT= 184277 IEndB= 184277 NGot= 402653184 MDV= 30874217 LenX= 30874217 LenY= 30819487 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= 27261 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 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 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231 232 233 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 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 1.21361 0.78620 1.31006 0.99871 1.35094 0.46696 0.24029 0.55567 0.02131 0.01015 0.02136 1.17431 0.81365 0.74521 0.51461 0.92047 0.90755 0.78381 -0.09257 -0.00013 0.22171 1.17430 0.81365 0.74582 0.51525 0.91561 0.92037 0.78130 -0.04454 -0.03565 0.21871 1.17431 0.81374 0.74932 0.47339 0.91596 0.91960 0.77678 -0.13987 -0.19221 0.21771 1.17431 0.81377 0.75029 0.43919 0.91392 0.91708 0.78736 -0.27258 -0.52306 0.19344 1.17434 0.81373 0.74898 0.48935 0.91786 0.90627 0.77937 -0.07950 -0.15603 0.22006 1.17434 0.81379 0.75539 0.43837 0.92782 0.91646 0.76933 -0.12371 -0.36969 0.20618 1.17434 0.81380 0.75525 0.43602 0.92750 0.91643 0.76986 -0.19385 -0.29197 0.20701 1.17432 0.81376 0.75121 0.45557 0.92744 0.90035 0.78720 -0.09664 -0.63574 0.19603 1.17449 0.81370 0.72916 0.85097 0.92087 0.76312 0.83493 0.62828 0.09476 0.30003 1.17434 0.81396 0.74764 0.56390 0.93878 0.92377 0.76166 0.16069 0.11393 0.24617 1.17435 0.81392 0.75021 0.57175 0.92871 0.93493 0.75753 0.23188 0.12486 0.24342 1.17437 0.81394 0.74911 0.57745 0.93080 0.93013 0.75546 0.20361 0.13766 0.24868 1.17437 0.81395 0.75119 0.57263 0.94236 0.92044 0.75188 0.20865 0.11747 0.24888 1.17437 0.81399 0.75131 0.56555 0.91504 0.94118 0.75757 0.08672 0.20820 0.25188 1.17437 0.81399 0.75093 0.57055 0.92136 0.93507 0.75687 0.09594 0.19467 0.25202 1.17435 0.81398 0.75098 0.54791 0.92641 0.93330 0.76135 0.03557 0.16774 0.24644 1.17436 0.81394 0.75305 0.56149 0.90596 0.95833 0.75417 0.07132 0.24456 0.24343 1.17440 0.81412 0.75316 0.53837 0.94335 0.91584 0.75143 0.14563 -0.03526 0.24428 1.17440 0.81409 0.75341 0.54371 0.92887 0.92708 0.75072 0.05776 0.07550 0.24460 1.17441 0.81411 0.75500 0.54027 0.94452 0.91379 0.74928 0.14763 -0.02074 0.24350 0.51934 0.25456 0.51193 0.23191 0.51560 0.24486 0.51523 0.24406 0.51590 0.23883 0.51574 0.23951 0.51969 0.25105 0.51223 0.22757 0.51594 0.25402 0.51575 0.25229 0.51570 0.24936 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 Br C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H 0.024736 0.011384 -0.004810 0.291262 0.806272 0.185587 0.491718 0.485623 0.726492 -1.110295 -0.444840 -0.531573 -0.521193 -0.501822 -0.465807 -0.465777 -0.358018 -0.480616 -0.245325 -0.270150 -0.261769 0.226099 0.256158 0.239540 0.240707 0.245272 0.244752 0.229251 0.260200 0.230036 0.231965 0.234943 0.00000 3.93762536e-01 7.54765757e-01 1.38127641e-06 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.0008 1.9184 0.0000 2.1638 -108.4381 -116.1221 -138.4378 -5.0924 -0.0001 -0.0007 12.5612 4.8773 -17.4385 -5.0924 -0.0001 -0.0007 69.2452 117.9437 -0.0296 36.9290 44.3880 -0.0070 22.1236 30.7143 -0.0088 -0.0024 -5234.1659 -2684.1080 -162.4004 -256.5011 0.0131 -241.2651 0.0274 0.0242 0.0416 -1338.6048 -1154.9705 -558.5995 0.0071 0.0077 -66.3107 0 -781.1161332 5.637E-9 6.657E-5 9.338947,3.626134,-12.9650809,-3.786086,-0.0000933,-0.0005314 C01 [X(C20H11Br1)] 0.3937625 0.7547658 0.0000014 @ 0.000215551 -0.000054783 0.000000343 -0.000064122 -0.000017570 -0.000000137 0.000186235 -0.000019334 -0.000000071 -0.000047013 -0.000047672 -0.000000015 0.000015992 0.000004513 0.000000313 0.000003497 -0.000096113 0.000000100 -0.000143588 -0.000097788 -0.000000133 -0.000155176 0.000106080 -0.000000112 -0.000010183 0.000135697 0.000000190 0.000105448 0.000098901 -0.000000210 -0.000049108 0.000020632 -0.000000077 -0.000284426 -0.000011626 -0.000000238 0.000150105 0.000013043 0.000000099 0.000128698 -0.000023686 0.000000282 -0.000075342 0.000089040 -0.000000049 -0.000051759 -0.000106069 0.000000099 -0.000011185 0.000053916 -0.000000059 0.000072691 -0.000131001 -0.000000061 0.000111049 0.000012964 0.000000153 0.000037500 0.000021123 0.000000062 -0.000032271 -0.000023066 -0.000000022 0.000023928 -0.000001519 0.000000192 -0.000004802 -0.000055423 -0.000000112 -0.000024129 -0.000008127 0.000000084 -0.000030799 0.000009701 -0.000000242 0.000027852 -0.000019856 -0.000000037 0.000032382 0.000023635 -0.000000036 -0.000036299 0.000007647 -0.000000229 -0.000073874 0.000089403 -0.000000007 -0.000009783 -0.000014545 0.000000002 -0.000009308 0.000001989 0.000000014 0.000002236 0.000039897 -0.000000082 320.11799999999977 AuxInfo=1/0/N:20,21,19,15,16,17,18,13,14,11,12,7,8,6,4,9,5,3,2,10,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:32BrC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;s2;s2;s2;s4;s3;s3;s6;s1s5s9;s4;s5;s7s11;s8s12;s7;s8;s6;s9;s15s16;s17;s18s20;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000030545 EM64L-G09RevD.01 1-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C20H11Br)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 320.11799999999977 0 1 AuxInfo=1/0/N:20,21,19,15,16,17,18,13,14,11,12,7,8,6,4,9,5,3,2,10,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:32BrC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;s2;s2;s2;s4;s3;s3;s6;s1s5s9;s4;s5;s7s11;s8s12;s7;s8;s6;s9;s15s16;s17;s18s20;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4720.inp" -scrdir="/scratch/" chk=000030545-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 000030545 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 79 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 78.9183361 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 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| 0.000259 0.000077 0.004805 0.000774 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.553589e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1426.2497866150 233 543 233 69 69 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 0 320.11799999999977 AuxInfo=1/0/N:20,21,19,15,16,17,18,13,14,11,12,7,8,6,4,9,5,3,2,10,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:32BrC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;s2;s2;s2;s4;s3;s3;s6;s1s5s9;s4;s5;s7s11;s8s12;s7;s8;s6;s9;s15s16;s17;s18s20;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.293886 0.000000 5.429158 1.443014 0.000000 4.836219 1.433369 2.492395 0.000000 2.928200 1.461090 2.505582 2.514673 0.000000 4.300490 2.495558 3.817842 1.452069 2.898105 0.000000 6.749491 2.501741 1.442196 2.888498 3.829895 4.340558 0.000000 5.560580 2.508865 1.442288 3.815560 2.896027 5.004423 2.484668 0.000000 2.940668 2.888419 4.331362 2.516070 2.502766 1.454523 5.217309 5.210886 0.000000 1.978163 2.463687 3.778949 2.858067 1.409623 2.480217 4.965360 4.305210 1.435042 0.000000 6.278437 2.469312 2.841361 1.442934 3.818317 2.531615 2.458433 4.283457 3.850460 4.300319 0.000000 3.202063 2.500579 2.854676 3.820907 1.451500 4.348856 4.296599 2.464333 3.846232 2.520080 4.968861 0.000000 7.078332 2.854586 2.475351 2.471750 4.315621 3.802474 1.438822 3.790942 4.987780 5.142126 1.385009 5.156872 0.000000 4.571195 2.871353 2.482898 4.304721 2.471683 5.181236 3.799044 1.447348 4.974413 3.773041 5.147476 1.377833 4.958200 0.000000 7.905814 3.800142 2.479562 4.314013 4.985025 5.766044 1.425583 2.846218 6.605759 6.233467 3.767036 5.137028 2.503676 4.293432 0.000000 6.927927 3.797589 2.473445 4.965798 4.313261 6.265820 2.843916 1.417250 6.593002 5.722325 5.122738 3.761310 4.282551 2.502786 2.444592 0.000000 5.408834 3.821233 5.017411 2.525445 4.330399 1.433103 5.248645 6.306724 2.474212 3.777648 2.978908 5.781538 4.363902 6.591052 6.647300 7.490837 0.000000 3.192372 4.324181 5.767185 3.818285 3.822525 2.488890 6.615450 6.619393 1.436035 2.521656 5.020377 5.041684 6.263657 6.271042 8.017125 8.012446 2.818917 0.000000 7.981983 4.300373 2.857374 5.166611 5.177731 6.584524 2.460654 2.462011 7.188729 6.547124 4.919082 4.926340 3.786346 3.796136 1.406139 1.414457 7.636881 8.624553 0.000000 5.531902 4.969436 6.268694 3.807716 5.178458 2.473966 6.613126 7.478264 2.854968 4.289595 4.374892 6.605254 5.759884 7.582350 8.021917 8.730354 1.395984 2.442744 8.967813 0.000000 4.576306 5.172625 6.585804 4.317519 4.970662 2.865508 7.205897 7.612469 2.467903 3.792952 5.234171 6.289606 6.586587 7.442316 8.631266 8.960369 2.443266 1.393940 9.408895 1.426915 0.000000 6.908612 3.461850 3.934186 2.199252 4.707237 2.766722 3.438742 5.376159 4.212177 4.953812 1.092922 5.952675 2.134799 6.217547 4.636566 6.183685 2.644586 5.155394 5.880246 3.977246 5.072011 0.000000 2.676765 3.484476 3.947456 4.699063 2.191383 4.982189 5.389402 3.454899 4.186187 2.754282 5.943287 1.092804 6.222598 2.144629 6.202658 4.645114 6.388511 5.161824 5.898289 7.035296 6.504342 6.879703 0.000000 8.160696 3.950710 3.465009 3.464367 5.411733 4.686090 2.188039 4.668350 5.963821 6.212815 2.156046 6.223284 1.096125 5.931161 2.729663 4.915395 5.009406 7.173794 4.129948 6.386107 7.356437 2.458479 7.297411 0.000000 5.127451 3.967494 3.469887 5.400855 3.465228 6.252774 4.673082 2.192735 5.951457 4.665364 6.212885 2.148493 5.928158 1.096196 4.920435 2.726595 7.670362 7.186505 4.135843 8.627061 8.412135 7.290808 2.474752 6.849120 0.000000 8.885516 4.677333 3.467690 4.945653 5.957326 6.378364 2.178910 3.942288 7.366197 7.139341 4.108312 6.206703 2.728952 5.389468 1.096077 3.440281 7.081794 8.741794 2.176246 8.476553 9.226459 4.788164 7.280292 2.495404 6.000975 0.000000 7.297505 4.678259 3.463069 5.938515 4.943586 7.172787 3.940071 2.172965 7.351687 6.338815 6.192436 4.099103 5.378686 2.726438 3.437359 1.096155 8.452225 8.740289 2.181147 9.646635 9.774322 7.262031 4.797478 5.995638 2.490142 4.345932 0.000000 6.407593 4.182600 5.156465 2.758921 4.983755 2.189212 5.080637 6.544124 3.469722 4.663698 2.638145 6.409404 3.962239 7.046484 6.404582 7.593567 1.093016 3.911686 7.535322 2.144750 3.426240 1.941063 7.131308 4.399454 8.141770 6.677482 8.617205 0.000000 2.660577 4.956629 6.377983 4.694539 4.157811 3.475296 7.371210 7.047570 2.183053 2.751436 5.984608 5.157204 7.165400 6.481882 8.737728 8.462942 3.911919 1.093002 9.213955 3.434967 2.157739 6.200789 5.043187 8.122123 7.290041 9.533550 9.088502 5.004663 0.000000 9.007776 5.395550 3.952546 6.235587 6.244752 7.663233 3.452052 3.450587 8.283894 7.624948 5.892816 5.895470 4.672331 4.677671 2.171807 2.177585 8.681850 9.719729 1.095178 10.026556 10.496295 6.800962 6.815693 4.831907 4.832051 2.507575 2.509200 8.526914 10.303707 0.000000 6.583325 5.942224 7.178004 4.687629 6.247778 3.462788 7.377341 8.444578 3.950189 5.384798 5.014380 7.682814 6.380950 8.625315 8.755701 9.650908 2.163720 3.432750 9.788399 1.095225 2.190778 4.407965 8.129491 6.866274 9.681496 9.108814 10.600919 2.466909 4.337065 10.823256 0.000000 5.124275 6.241098 7.663439 5.412615 5.941633 3.960596 8.300987 8.653789 3.458267 4.679331 6.304133 7.198972 7.665638 8.406655 9.726340 10.016517 3.433763 2.160531 10.494800 2.190845 1.095097 6.078340 7.305727 8.409644 9.340844 10.317019 10.805520 4.325360 2.485702 11.583792 2.523120 0.000000 C20H11Br 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 0 320.11799999999977 AuxInfo=1/0/N:20,21,19,15,16,17,18,13,14,11,12,7,8,6,4,9,5,3,2,10,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:32BrC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;s2;s2;s2;s4;s3;s3;s6;s1s5s9;s4;s5;s7s11;s8s12;s7;s8;s6;s9;s15s16;s17;s18s20;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4063761 0.2018776 0.1348750 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= 10878 NPrTT= 56070 LenC2= 9849 LenP2D= 32795. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 233 RedAO= T EigKep= 7.69D-05 NBF= 233 NBsUse= 233 1.00D-06 EigRej= -1.00D+00 NBFU= 233 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= 227 227 227 227 227 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 1 1 -780.888295841487 -780.964830500766 -0.076534659279 -781.041075071476 -0.076244570710 -780.549945473342 0.491129598133 -781.057747641462 -0.507802168119 -781.114632864596 -0.056885223134 -781.115893285243 -0.001260420648 -781.116110140741 -0.000216855498 -781.116154920782 -0.000044780040 -781.116159192639 -0.000004271857 -781.116159906874 -0.000000714235 -781.116159942828 -0.000000035954 -781.116159945597 -0.000000002769 -781.116159946236 -0.000000000639 -781.116159946280 -0.000000000043 -781.116159946292 -0.000000000013 -781.116159946 16 7.682063915387e+02 -4.659587856761e+03 1.684015518661e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=378185683. IVT= 184657 IEndB= 184657 NGot= 939524096 MDV= 567744749 LenX= 567744749 LenY= 567690019 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= 27261 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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= 939523539 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=378010808. 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= 27261 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. 98 vectors produced by pass 0 Test12= 1.14D-14 1.01D-09 XBig12= 2.44D+03 4.07D+01. AX will form 98 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.14D-14 1.01D-09 XBig12= 4.67D+02 4.63D+00. 96 vectors produced by pass 2 Test12= 1.14D-14 1.01D-09 XBig12= 5.30D+00 3.32D-01. 96 vectors produced by pass 3 Test12= 1.14D-14 1.01D-09 XBig12= 4.32D-03 6.62D-03. 86 vectors produced by pass 4 Test12= 1.14D-14 1.01D-09 XBig12= 7.02D-07 7.72D-05. 20 vectors produced by pass 5 Test12= 1.14D-14 1.01D-09 XBig12= 9.57D-11 1.09D-06. 2 vectors produced by pass 6 Test12= 1.14D-14 1.01D-09 XBig12= 1.29D-14 9.06D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 494 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 269.51 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 438.559 32.041 287.568 -0.008 0.007 82.416 1106.581 73.395 655.358 -0.009 0.012 126.794 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3094.200S Mon May 1 19:28:02 2017 -9.96533 -9.93485 -9.93424 -9.93194 -9.93141 -9.92971 -9.92590 -9.92505 -9.92464 -9.91572 -9.91535 -9.91527 -9.91518 -9.91517 -9.91462 -9.91443 -9.91432 -9.91417 -9.91287 -9.91162 -0.82666 -0.80037 -0.77574 -0.76199 -0.75109 -0.71649 -0.70418 -0.68782 -0.68425 -0.66652 -0.64099 -0.59136 -0.57901 -0.57245 -0.55977 -0.54258 -0.51250 -0.48783 -0.47197 -0.47017 -0.45868 -0.43584 -0.43048 -0.42027 -0.40059 -0.39750 -0.39257 -0.38251 -0.38118 -0.37454 -0.35919 -0.35744 -0.35516 -0.35124 -0.34235 -0.32626 -0.32253 -0.31140 -0.30847 -0.29950 -0.28891 -0.28745 -0.25848 -0.25489 -0.24851 -0.23679 -0.23488 -0.21424 -0.18101 -0.10259 -0.07103 -0.05161 -0.04992 -0.04399 -0.01908 -0.00560 0.03927 0.04665 0.05275 0.05514 0.05998 0.08600 0.09773 0.10768 0.11229 0.11276 0.12273 0.12651 0.13303 0.14234 0.15298 0.16831 0.16832 0.17486 0.17934 0.18698 0.19800 0.20100 0.20546 0.20996 0.21786 0.22605 0.23081 0.24144 0.24546 0.25298 0.25358 0.26835 0.27316 0.27437 0.28479 0.28765 0.29299 0.29718 0.31178 0.31494 0.31797 0.32610 0.32807 0.33222 0.33983 0.34087 0.34844 0.35036 0.35314 0.35659 0.36001 0.36648 0.36880 0.37257 0.37681 0.37991 0.38192 0.38396 0.39016 0.39253 0.40617 0.40954 0.41121 0.41636 0.42414 0.43105 0.43640 0.44289 0.46214 0.46731 0.46756 0.46824 0.47682 0.48848 0.49022 0.49357 0.50817 0.52966 0.53130 0.54003 0.55102 0.55844 0.57610 0.59759 0.60320 0.60667 0.60833 0.62278 0.62835 0.64158 0.65442 0.67149 0.67286 0.67919 0.68958 0.70229 0.71891 0.73772 0.77290 0.80040 0.81283 0.84873 0.89571 0.91580 0.92297 0.93599 0.93873 0.96040 0.96593 0.97551 0.98408 0.99498 1.00713 1.01590 1.02002 1.03936 1.07386 1.10730 1.11425 1.13288 1.15952 1.17494 1.18298 1.19427 1.21189 1.23299 1.24078 1.25390 1.27443 1.28945 1.30329 1.36605 1.42174 1.43721 1.45551 1.51085 8.58124 22.22558 22.43978 22.48812 22.51008 22.53117 22.57364 22.60067 22.60400 22.62458 22.63943 22.67707 22.68749 22.71097 22.75219 22.75752 22.76404 22.77693 22.78871 22.79434 22.82833 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 Br C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H 0.024888 0.011333 -0.004939 0.291301 0.806242 0.185667 0.491818 0.485696 0.726463 -1.110724 -0.444700 -0.531444 -0.521240 -0.501719 -0.465895 -0.465698 -0.358087 -0.480661 -0.245318 -0.270107 -0.261753 0.226095 0.256127 0.239512 0.240720 0.245301 0.244721 0.229249 0.260216 0.230033 0.231961 0.234941 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Br C C C C C C C C C C C C C C C C C C C C 0.024888 0.011333 -0.004939 0.291301 0.806242 0.185667 0.491818 0.485696 0.726463 -1.110724 -0.218605 -0.275317 -0.281728 -0.260999 -0.220593 -0.220976 -0.128838 -0.220445 -0.015285 -0.038147 -0.026812 0.00000 -5.93012448e-01 6.10402388e-01 -9.36241170e-07 4.38558697e+02 3.20406573e+01 2.87567793e+02 -7.95964021e-03 7.28813632e-03 8.24157292e+01 -10.2141 -4.8079 -0.0010 0.0002 0.0003 6.7081 46.1620 64.9103 101.3158 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 46.1337 64.9084 101.3148 161.1287 162.7276 184.7402 198.9257 223.7621 256.6083 291.2146 330.7259 333.3902 393.0136 408.3703 454.2228 465.8849 492.5406 513.6236 520.6305 521.5814 533.4901 566.5849 584.1252 598.7455 628.4131 635.1968 700.3471 704.0915 719.4621 770.6091 770.9880 774.7388 787.2138 808.4379 843.6298 860.5010 866.2570 874.7443 892.5610 918.1750 963.0482 971.2094 983.2912 987.2252 991.9799 996.4102 1011.9064 1024.0615 1045.7924 1081.2829 1115.9532 1134.4385 1161.4861 1181.6648 1184.7833 1202.1950 1232.2948 1250.7787 1262.1757 1282.6855 1315.4215 1320.8947 1371.6369 1388.2176 1398.0179 1415.4981 1422.5878 1427.9741 1430.7203 1459.5810 1475.0660 1496.5380 1517.7796 1554.5196 1583.2263 1590.8005 1606.2058 1618.0806 1635.7203 3125.1785 3129.3478 3131.6826 3134.1098 3134.7030 3149.6031 3159.0679 3161.7479 3170.3108 3171.3900 3176.4771 5.8371 5.4219 4.0146 12.7649 4.7771 4.0308 8.4156 4.2287 7.8456 4.4865 4.5682 7.3856 5.7930 3.6478 4.7708 3.3924 7.6283 3.7694 6.6685 3.4727 5.3138 3.1298 7.1026 3.5543 7.2159 6.9933 3.1439 6.4727 3.0382 1.2347 6.7175 1.4781 2.0964 5.1143 1.5035 5.7979 2.3375 1.7380 6.5856 1.4679 1.3975 1.4663 6.4174 1.4296 1.4837 1.3546 3.3646 5.6141 2.1990 2.0730 2.4946 1.9718 1.3259 1.1926 1.1924 1.2837 1.7752 1.7835 1.8544 2.4488 3.3804 2.2534 3.4966 3.9748 2.5923 3.5769 3.9924 2.8134 4.2683 3.0515 3.4542 4.6482 3.8391 6.9501 7.5115 6.0844 6.6014 6.0720 7.2382 1.0863 1.0883 1.0891 1.0866 1.0907 1.0900 1.0991 1.0961 1.0936 1.0946 1.0972 0.0073 0.0135 0.0243 0.1953 0.0745 0.0811 0.1962 0.1247 0.3044 0.2242 0.2944 0.4837 0.5272 0.3584 0.5799 0.4338 1.0903 0.5859 1.0650 0.5566 0.8911 0.5920 1.4278 0.7507 1.6789 1.6624 0.9086 1.8906 0.9266 0.4320 2.3526 0.5227 0.7654 1.9694 0.6305 2.5294 1.0335 0.7835 3.0912 0.7291 0.7636 0.8149 3.6557 0.8209 0.8602 0.7924 2.0299 3.4688 1.4170 1.4280 1.8304 1.4951 1.0539 0.9812 0.9861 1.0931 1.5883 1.6439 1.7406 2.3738 3.4462 2.3165 3.8759 4.5131 2.9851 4.2226 4.7604 3.3800 5.1477 3.8302 4.4281 6.1335 5.2108 9.8954 11.0934 9.0719 10.0343 9.3666 11.4103 6.2509 6.2793 6.2931 6.2883 6.3145 6.3708 6.4627 6.4557 6.4761 6.4864 6.5226 0.1934 0.4129 0.1074 0.2197 2.7495 0.0676 2.5903 6.7979 0.5976 0.0000 0.0721 0.4584 1.4405 2.8618 0.7225 2.6719 0.8618 3.3054 0.3465 0.0052 1.9653 1.9052 0.1200 0.0506 3.5840 10.8023 0.0271 2.0886 22.6302 0.3394 30.9903 123.0014 3.9454 4.1664 1.6133 9.3445 11.6913 78.2055 29.3332 0.7828 3.0024 2.4503 16.7700 6.5641 3.1015 0.8438 12.4287 0.5279 11.8496 6.0237 3.6365 0.2732 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