Gaussian 09 GINC-KIMIK2031 CBGUSER 000274104 EM64L-G09RevD.01 12-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 639.8270000000002 0 1 AuxInfo=1/0/N:22,23,17,18,20,21,25,26,11,12,14,15,10,13,16,19,24,27,28,29,1,2,3,4,6,7,8,9,5/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(25,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,28.1/rA:39BrBrBrBrOOOOO1CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;;;;;s10;s10;s10;s5s11;s5s12;s13;s11;s12;s1s13;s14;s15;s17;s18;s2s16;s6s20s22;s7s21s23;s3s19;s4s24s27;s8s9s16;s10;s17;s18;s20;s21;s22;s23;s6;s7;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16685.inp" -scrdir="/scratch/" chk=000274104.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000274104 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 79 79 79 79 16 16 16 16 16 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 78.9183361 78.9183361 78.9183361 78.9183361 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 3 3 3 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 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 2 3 4 5 5 6 6 7 7 8 8 9 10 10 10 10 11 11 12 12 13 13 14 15 16 16 17 17 18 18 19 20 20 21 21 22 22 23 23 24 27 19 24 27 28 14 15 25 37 26 38 29 39 29 11 12 13 30 14 17 15 18 16 19 20 21 24 29 22 31 23 32 27 25 33 26 34 25 35 26 36 28 28 1.9027 1.8988 1.8968 1.8909 1.3889 1.3952 1.3673 0.9916 1.3676 0.9914 1.3722 0.9976 1.2039 1.5073 1.5081 1.5244 1.1316 1.403 1.4084 1.4028 1.4076 1.4075 1.41 1.4014 1.3998 1.403 1.4957 1.389 1.093 1.3893 1.0931 1.4013 1.3987 1.0846 1.3993 1.0845 1.41 1.0881 1.4098 1.0879 1.3985 1.4024 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 14 25 26 29 11 11 11 12 12 13 10 10 14 10 10 15 10 10 16 5 5 11 5 5 12 13 13 24 11 11 22 12 12 23 1 1 13 14 14 25 15 15 26 17 17 25 18 18 26 2 2 16 6 6 20 7 7 21 3 3 19 4 4 24 8 8 9 5 6 7 8 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 15 37 38 39 12 13 30 13 30 30 14 17 17 15 18 18 16 19 19 11 20 20 12 21 21 24 29 29 22 31 31 23 32 32 13 27 27 25 33 33 26 34 34 25 35 35 26 36 36 16 28 28 20 22 22 21 23 23 19 28 28 24 27 27 9 16 16 117.8475 112.4574 112.3909 112.593 112.5219 111.844 105.4336 110.1641 106.5819 110.0442 121.1251 121.0026 117.7904 121.0948 121.2829 117.5995 121.4898 120.9283 117.5774 123.6014 113.2611 123.1374 123.4866 113.0654 123.4357 121.2137 121.6212 117.1589 121.2729 119.2293 119.4973 121.2978 119.395 119.3072 120.9552 117.6744 121.3685 116.6985 120.1976 123.102 116.5481 120.3588 123.0874 118.7213 121.8147 119.4638 118.7738 121.803 119.4218 119.0816 120.4029 120.5147 122.3222 115.3015 122.3762 122.3519 115.3065 122.339 120.3567 119.3609 120.2824 120.3839 120.5791 119.0369 121.1251 109.1906 129.6388 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 15 15 14 14 37 37 38 38 39 39 12 12 13 13 30 30 11 11 13 13 30 30 11 11 12 12 30 30 10 10 17 17 10 10 14 14 10 10 18 18 10 10 15 15 10 10 19 19 10 10 16 16 5 5 11 11 5 5 12 12 13 13 29 29 13 13 24 24 11 11 31 31 12 12 32 32 1 1 13 13 14 14 33 33 15 15 34 34 17 17 35 35 18 18 36 36 2 2 16 16 3 3 19 19 5 5 5 5 6 6 7 7 8 8 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 27 27 27 27 14 14 15 15 25 25 26 26 29 29 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 17 17 17 17 15 15 15 15 18 18 18 18 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 24 24 24 24 29 29 29 29 22 22 22 22 23 23 23 23 27 27 27 27 25 25 25 25 26 26 26 26 25 25 25 25 26 26 26 26 28 28 28 28 28 28 28 28 11 20 12 21 20 22 21 23 9 16 14 17 14 17 14 17 15 18 15 18 15 18 16 19 16 19 16 19 5 20 5 20 22 31 22 31 5 21 5 21 23 32 23 32 24 29 24 29 1 27 1 27 25 33 25 33 26 34 26 34 2 28 2 28 8 9 8 9 25 35 25 35 26 36 26 36 3 28 3 28 6 22 6 22 7 23 7 23 6 20 6 20 7 21 7 21 4 27 4 27 4 24 4 24 -2.6441 177.4547 3.9141 -177.325 1.1481 -178.974 2.1857 -178.3915 1.236 179.0063 5.8011 -177.5637 130.43 -52.9347 -109.9832 66.652 -4.6186 177.1608 -130.1657 51.6137 110.4731 -67.7475 -52.3106 128.4855 73.6206 -105.5833 -169.1471 11.649 -2.4478 177.4438 -179.1878 0.7038 -177.245 2.995 -0.5008 179.7392 -0.0461 -178.68 178.2379 -0.396 178.7552 -1.1717 0.4746 -179.4523 179.9018 -1.0284 -0.8686 178.2012 0.6798 -179.8439 -178.5544 0.9219 179.3377 -0.1859 -0.5639 179.9124 -178.9945 1.8432 -0.2328 -179.3951 -179.9731 0.3272 0.9171 -178.7826 103.258 -79.2208 -77.6362 99.8851 0.1889 -179.6349 179.9483 0.1245 0.0733 179.6387 -179.9997 -0.4343 -0.8914 179.0609 179.6157 -0.432 -179.9074 0.2233 -0.3989 179.7319 -179.7997 0.8179 -0.6625 179.9551 -179.9251 -0.0474 -0.0971 179.7807 179.825 -0.752 0.2491 179.672 0.4609 -179.5036 -179.8434 0.1921 -0.152 179.8124 179.8952 -0.1404 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 223 234 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 39 39 39 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= 18145 NPrTT= 91530 LenC2= 16250 LenP2D= 51407. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 314 RedAO= T EigKep= 2.36D-04 NBF= 314 NBsUse= 314 1.00D-06 EigRej= -1.00D+00 NBFU= 314 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 223 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00335 0.00780 0.01065 0.01382 0.01466 0.01517 0.01683 0.01738 0.01904 0.01992 0.02001 0.02018 0.02030 0.02032 0.02046 0.02052 0.02056 0.02060 0.02066 0.02074 0.02084 0.02085 0.02089 0.02092 0.02096 0.02104 0.02105 0.02120 0.02121 0.02142 0.02143 0.02193 0.03551 0.04341 0.05595 0.06521 0.07098 0.15151 0.15962 0.15993 0.15998 0.15999 0.16000 0.16000 0.16006 0.16186 0.17934 0.18000 0.18357 0.18552 0.18894 0.21247 0.22214 0.22457 0.23102 0.23469 0.23536 0.24152 0.24610 0.24714 0.24878 0.24982 0.24989 0.24991 0.24999 0.25000 0.25000 0.25093 0.25396 0.25713 0.26013 0.29574 0.30706 0.30858 0.31217 0.32342 0.34465 0.34502 0.35023 0.35049 0.35343 0.35447 0.36905 0.38794 0.40030 0.40794 0.41448 0.41549 0.42070 0.42855 0.43468 0.44012 0.44466 0.44722 0.44921 0.45336 0.45450 0.45765 0.45933 0.46690 0.46944 0.48018 0.48293 0.48713 0.49215 0.49463 0.49765 0.51481 0.53621 0.57930 0.96686 RFO step: Lambda=-3.32451467D-07. 1 2 0.00124103 0.00000078 0.00000087 0.00000078 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 3.71387 3.68541 3.67359 3.66587 2.65971 2.67309 2.65247 1.86961 2.65324 1.86926 2.63306 1.88304 2.35816 2.88666 2.89851 2.92239 2.08955 2.67156 2.67987 2.66921 2.67775 2.69340 2.68552 2.66737 2.66131 2.67119 2.85908 2.65284 2.07189 2.65613 2.07048 2.68486 2.66584 2.07069 2.66526 2.07033 2.67746 2.06505 2.67425 2.06521 2.67902 2.68489 2.06772 1.94063 1.93862 1.90959 1.95429 1.97496 1.86703 1.94948 1.86964 1.83945 2.12593 2.10953 2.04606 2.12263 2.11741 2.04282 2.11037 2.12320 2.04943 2.14824 2.00393 2.13099 2.14696 1.99980 2.13641 2.11177 2.09995 2.07123 2.13303 2.07232 2.07775 2.13200 2.07831 2.07286 2.08437 2.06921 2.12954 2.07594 2.07199 2.13517 2.07504 2.07363 2.13448 2.07589 2.12636 2.08094 2.07776 2.12406 2.08135 2.07084 2.10054 2.11134 2.14150 2.03744 2.10425 2.14170 2.03915 2.10233 2.10605 2.08870 2.08843 2.10127 2.10702 2.07488 2.15035 1.93537 2.19707 0.01161 -3.12244 -0.00550 3.12937 0.02949 -3.11023 0.03258 -3.11224 0.01150 3.12482 0.03698 3.11478 2.25898 -0.94640 -2.00628 1.07152 -0.03116 3.13886 -2.26677 0.90324 2.01053 -1.10265 -0.91021 2.25203 1.31431 -1.80663 -2.94448 0.21776 -0.02955 3.10397 -3.10956 0.02395 -3.09947 0.05632 -0.01884 3.13695 0.01737 -3.11699 3.13170 -0.00266 3.11822 -0.02927 0.00380 3.13950 -3.07567 0.04194 0.04612 -3.11946 -0.05314 3.09997 3.10842 -0.02166 3.11890 -0.00870 -0.01523 3.14035 -3.13747 0.01391 -0.00255 -3.13435 3.07361 -0.03523 -0.04438 3.12997 1.86002 -1.31077 -1.30500 1.80739 0.00513 -3.13389 3.13248 -0.00653 0.00029 3.13657 -3.13541 0.00086 0.00104 3.13876 3.13122 -0.01424 -3.13914 0.00051 -0.01206 3.12758 -3.13813 0.00680 -0.00669 3.13824 -3.13904 0.00439 0.00004 -3.13972 3.13902 -0.00572 0.00261 3.14106 0.03575 -3.11021 -3.13916 -0.00193 0.01792 -3.11929 -3.11984 0.02614 -0.00002 -0.00002 0.00001 0.00002 0.00000 -0.00002 -0.00006 0.00001 -0.00007 0.00000 0.00001 0.00000 -0.00009 0.00000 -0.00003 0.00007 0.00002 -0.00003 0.00001 -0.00002 0.00000 0.00001 -0.00002 -0.00001 -0.00001 -0.00004 0.00007 -0.00005 -0.00001 -0.00004 0.00000 -0.00005 -0.00002 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00002 0.00000 0.00000 -0.00002 -0.00001 0.00002 0.00003 0.00001 -0.00002 0.00005 -0.00002 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00003 0.00001 0.00015 -0.00014 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00017 -0.00017 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00002 -0.00005 0.00005 0.00000 0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00002 -0.00002 0.00001 0.00001 0.00002 -0.00002 -0.00001 0.00004 -0.00001 -0.00003 0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00001 0.00000 -0.00002 0.00002 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00002 -0.00002 -0.00002 -0.00001 0.00000 -0.00003 0.00000 -0.00002 0.00001 -0.00003 0.00000 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0.00027 0.00064 0.00005 0.00043 -0.00004 -0.00003 -0.00029 -0.00028 -0.00013 0.00013 -0.00005 0.00021 0.00013 0.00013 0.00007 0.00007 0.00028 0.00004 0.00016 -0.00008 -0.00017 0.00000 -0.00012 0.00005 0.00013 -0.00004 -0.00025 -0.00042 0.00001 -0.00002 0.00009 0.00009 -0.00006 -0.00007 -0.00011 -0.00001 -0.00012 -0.00001 -0.00004 -0.00003 -0.00005 -0.00001 -0.00006 0.00026 0.00003 -0.00005 0.00002 0.00000 0.00002 -0.00002 0.00001 0.00003 0.00000 -0.00003 0.00017 -0.00007 -0.00001 -0.00005 0.00002 -0.00003 -0.00001 0.00001 -0.00001 0.00000 0.00006 0.00001 0.00006 0.00001 -0.00002 0.00002 0.00000 0.00018 0.00018 0.00012 -0.00007 0.00019 -0.00006 0.00014 -0.00013 -0.00011 0.00006 -0.00009 0.00003 0.00008 -0.00009 0.00001 0.00038 -0.00038 -0.00001 0.00000 0.00002 -0.00001 -0.00003 0.00004 0.00000 0.00001 0.00043 -0.00044 -0.00004 0.00000 0.00004 -0.00002 -0.00002 0.00004 0.00002 -0.00004 0.00002 0.00001 0.00001 -0.00002 0.00002 -0.00002 -0.00001 0.00004 0.00008 -0.00012 0.00005 0.00004 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0.00005 -0.00018 -0.00054 0.00000 -0.00036 3.71387 3.68539 3.67368 3.66597 2.65965 2.67302 2.65237 1.86961 2.65312 1.86925 2.63303 1.88301 2.35810 2.88665 2.89845 2.92265 2.08958 2.67151 2.67989 2.66921 2.67777 2.69338 2.68553 2.66740 2.66130 2.67116 2.85925 2.65277 2.07189 2.65608 2.07050 2.68483 2.66582 2.07070 2.66525 2.07032 2.67752 2.06506 2.67430 2.06522 2.67900 2.68491 2.06772 1.94081 1.93880 1.90971 1.95422 1.97515 1.86696 1.94962 1.86952 1.83934 2.12599 2.10944 2.04609 2.12271 2.11732 2.04282 2.11076 2.12282 2.04942 2.14824 2.00395 2.13098 2.14693 1.99983 2.13640 2.11177 2.10038 2.07079 2.13299 2.07232 2.07779 2.13198 2.07829 2.07290 2.08439 2.06918 2.12956 2.07594 2.07200 2.13516 2.07506 2.07361 2.13447 2.07593 2.12644 2.08082 2.07780 2.12411 2.08126 2.07076 2.10059 2.11137 2.14156 2.03741 2.10421 2.14177 2.03913 2.10228 2.10602 2.08873 2.08842 2.10125 2.10706 2.07486 2.15055 1.93543 2.19685 0.01302 -3.12123 -0.00694 3.12782 0.02984 -3.10978 0.03281 -3.11218 0.01086 3.12558 0.03537 3.11328 2.25767 -0.94760 -2.00766 1.07025 -0.02959 3.14051 -2.26552 0.90458 2.01190 -1.10118 -0.91048 2.25254 1.31423 -1.80593 -2.94470 0.21832 -0.02936 3.10437 -3.10947 0.02425 -3.09984 0.05596 -0.01910 3.13669 0.01724 -3.11699 3.13149 -0.00274 3.11835 -0.02920 0.00401 3.13965 -3.07538 0.04186 0.04566 -3.12028 -0.05337 3.09936 3.10892 -0.02152 3.11897 -0.00841 -0.01536 3.14044 -3.13745 0.01390 -0.00264 -3.13448 3.07416 -0.03485 -0.04349 3.13068 1.85976 -1.30958 -1.30562 1.80823 0.00517 -3.13381 3.13252 -0.00646 0.00014 3.13648 -3.13552 0.00082 0.00113 3.13867 3.13167 -0.01397 -3.13914 0.00040 -0.01229 3.12725 -3.13816 0.00695 -0.00667 3.13844 -3.13899 0.00453 0.00006 -3.13961 3.13916 -0.00575 0.00269 3.14097 0.03525 -3.11034 -3.13947 -0.00188 0.01775 -3.11983 -3.11983 0.02577 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000173 0.000029 0.005288 0.001241 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.634984e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 2 3 4 5 5 6 6 7 7 8 8 9 10 10 10 10 11 11 12 12 13 13 14 15 16 16 17 17 18 18 19 20 20 21 21 22 22 23 23 24 27 19 24 27 28 14 15 25 37 26 38 29 39 29 11 12 13 30 14 17 15 18 16 19 20 21 24 29 22 31 23 32 27 25 33 26 34 25 35 26 36 28 28 1.9653 1.9502 1.944 1.9399 1.4075 1.4145 1.4036 0.9894 1.404 0.9892 1.3934 0.9965 1.2479 1.5276 1.5338 1.5465 1.1057 1.4137 1.4181 1.4125 1.417 1.4253 1.4211 1.4115 1.4083 1.4135 1.513 1.4038 1.0964 1.4056 1.0957 1.4208 1.4107 1.0958 1.4104 1.0956 1.4169 1.0928 1.4152 1.0929 1.4177 1.4208 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 14 25 26 29 11 11 11 12 12 13 10 10 14 10 10 15 10 10 16 5 5 11 5 5 12 13 13 24 11 11 22 12 12 23 1 1 13 14 14 25 15 15 26 17 17 25 18 18 26 2 2 16 6 6 20 7 7 21 3 3 19 4 4 24 8 8 9 5 6 7 8 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 15 37 38 39 12 13 30 13 30 30 14 17 17 15 18 18 16 19 19 11 20 20 12 21 21 24 29 29 22 31 31 23 32 32 13 27 27 25 33 33 26 34 34 25 35 35 26 36 36 16 28 28 20 22 22 21 23 23 19 28 28 24 27 27 9 16 16 118.4714 111.1897 111.0747 109.4112 111.9724 113.1567 106.9728 111.6968 107.1227 105.3924 121.8067 120.8671 117.2306 121.6177 121.3186 117.0448 120.9155 121.6506 117.4239 123.0853 114.8166 122.0967 123.0118 114.5799 122.4071 120.9953 120.3182 118.6727 122.2135 118.7351 119.0465 122.1547 119.0786 118.7659 119.4258 118.5573 122.0137 118.9423 118.7162 122.3364 118.8909 118.81 122.2966 118.9395 121.8315 119.2288 119.0466 121.6999 119.2528 118.6506 120.3519 120.9707 122.6987 116.7364 120.5648 122.7106 116.8346 120.4545 120.6679 119.6738 119.6579 120.394 120.7235 118.882 123.2062 110.8888 125.8829 -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 = 0.0002|-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 = 0.0002|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 15 15 14 14 37 37 38 38 39 39 12 12 13 13 30 30 11 11 13 13 30 30 11 11 12 12 30 30 10 10 17 17 10 10 14 14 10 10 18 18 10 10 15 15 10 10 19 19 10 10 16 16 5 5 11 11 5 5 12 12 13 13 29 29 13 13 24 24 11 11 31 31 12 12 32 32 1 1 13 13 14 14 33 33 15 15 34 34 17 17 35 35 18 18 36 36 2 2 16 16 3 3 19 5 5 5 5 6 6 7 7 8 8 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 27 27 27 14 14 15 15 25 25 26 26 29 29 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 17 17 17 17 15 15 15 15 18 18 18 18 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 24 24 24 24 29 29 29 29 22 22 22 22 23 23 23 23 27 27 27 27 25 25 25 25 26 26 26 26 25 25 25 25 26 26 26 26 28 28 28 28 28 28 28 11 20 12 21 20 22 21 23 9 16 14 17 14 17 14 17 15 18 15 18 15 18 16 19 16 19 16 19 5 20 5 20 22 31 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 639.8270000000002 AuxInfo=1/0/N:22,23,17,18,20,21,25,26,11,12,14,15,10,13,16,19,24,27,28,29,1,2,3,4,6,7,8,9,5/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(25,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,28.1/rA:39BrBrBrBrOOOOO1CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;;;;;s10;s10;s10;s5s11;s5s12;s13;s11;s12;s1s13;s14;s15;s17;s18;s2s16;s6s20s22;s7s21s23;s3s19;s4s24s27;s8s9s16;s10;s17;s18;s20;s21;s22;s23;s6;s7;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 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157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|4 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S 1.21481 0.80149 1.38252 1.34580 0.93551 0.48822 0.52346 0.16123 0.02327 0.01770 0.01335 1.21501 0.79535 1.38525 1.35643 0.92276 0.48412 0.51686 0.15189 0.02193 0.01760 0.00941 1.21546 0.79480 1.09447 1.34312 1.21643 0.27712 0.52326 0.37114 0.00637 0.01493 -0.00071 1.21512 0.79706 0.97526 1.35539 1.32360 0.18694 0.52961 0.44700 0.00403 0.01460 0.00345 1.13224 0.85937 0.94180 0.90755 1.19977 0.98540 1.28113 0.36578 0.14728 0.45065 1.13225 0.85948 0.94656 0.88829 1.06511 1.14054 1.26945 0.26488 0.37347 0.48015 1.13225 0.85948 0.94645 0.88835 1.08005 1.13308 1.26210 0.28127 0.36776 0.47134 1.13232 0.85938 0.95153 0.88321 1.18260 1.10580 1.17407 0.40299 0.29407 0.39208 1.13246 0.85915 0.97516 0.85137 1.09138 1.20996 1.10409 0.27377 0.31939 0.33453 1.17418 0.81381 0.71222 0.70063 0.85560 0.88704 0.93583 0.07322 0.07559 0.31301 1.17420 0.81387 0.73946 0.39100 0.88769 0.91215 0.84988 -0.13395 -0.11565 0.15614 1.17421 0.81391 0.74149 0.36547 0.88477 0.90819 0.85354 -0.13324 -0.11373 0.11450 1.17437 0.81371 0.75431 0.37224 0.91338 0.78106 0.89782 -0.16383 0.19642 -0.42421 1.17436 0.81371 0.76875 0.34507 0.91526 0.80355 0.84534 0.04350 -0.02029 0.16212 1.17437 0.81370 0.76972 0.35777 0.90882 0.80582 0.84477 0.06179 -0.03855 0.14574 1.17423 0.81366 0.75273 0.40088 0.89912 0.83152 0.91351 -0.13363 0.15556 -0.20301 1.17435 0.81396 0.75235 0.55747 0.92195 0.92301 0.78441 0.17239 0.00086 0.21458 1.17434 0.81395 0.75194 0.55353 0.91959 0.92281 0.79032 0.17774 -0.00940 0.22508 1.17438 0.81379 0.72748 0.81041 0.93511 0.84947 0.79462 0.17785 0.28998 -0.03845 1.17420 0.81407 0.73601 0.56343 0.92117 0.90462 0.85805 0.23089 0.12093 0.27956 1.17420 0.81407 0.73752 0.56121 0.92026 0.90499 0.85782 0.22348 0.12676 0.26714 1.17428 0.81409 0.74540 0.55575 0.88384 0.95237 0.81742 0.08964 0.15443 0.21766 1.17428 0.81409 0.74554 0.55077 0.88280 0.95086 0.81983 0.10265 0.15584 0.22271 1.17438 0.81381 0.73295 0.75418 0.93691 0.84007 0.80313 0.08227 0.27146 -0.05199 1.17443 0.81397 0.77867 0.30463 0.90246 0.82740 0.81788 -0.06846 -0.02244 0.14581 1.17443 0.81398 0.77884 0.30367 0.90290 0.81959 0.82548 -0.06986 -0.02446 0.14019 1.17439 0.81388 0.73328 0.70024 0.85518 0.84482 0.87834 -0.03510 0.24010 -0.04854 1.17437 0.81388 0.72894 0.75305 0.82492 0.85425 0.90632 -0.05030 0.24288 -0.00347 1.17450 0.81364 0.79929 0.31362 0.85529 0.81068 0.82275 0.21145 0.07766 0.19576 0.49747 0.20690 0.51731 0.24102 0.51764 0.24144 0.51312 0.22000 0.51348 0.22306 0.51281 0.22831 0.51311 0.22909 0.48206 0.15861 0.48230 0.15903 0.46877 0.14245 3.0776 -1.2710 -0.6277 3.3884 -178.0941 -205.8801 -197.3466 -2.7430 -10.1721 4.6776 15.6795 -12.1065 -3.5730 -2.7430 -10.1721 4.6776 528.3729 -28.4002 -54.9740 178.0994 -6.6436 -56.4764 127.1791 -27.0934 -32.7648 3.9884 -9376.8502 -5309.7609 -3219.6492 136.6926 -169.1779 197.0255 -318.9145 -10.0325 -205.4062 -2182.7900 -2223.7374 -1387.3081 -79.4629 -178.4185 21.9998 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 639.8270000000002 AuxInfo=1/0/N:22,23,17,18,20,21,25,26,11,12,14,15,10,13,16,19,24,27,28,29,1,2,3,4,6,7,8,9,5/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(25,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,28.1/rA:39BrBrBrBrOOOOO1CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;;;;;s10;s10;s10;s5s11;s5s12;s13;s11;s12;s1s13;s14;s15;s17;s18;s2s16;s6s20s22;s7s21s23;s3s19;s4s24s27;s8s9s16;s10;s17;s18;s20;s21;s22;s23;s6;s7;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.723044 0.000000 3.352235 5.836012 0.000000 5.831694 3.385169 3.374456 0.000000 6.103410 6.753568 8.424295 8.689749 0.000000 8.237858 8.258286 10.211878 10.249729 4.844703 0.000000 7.568248 8.598095 9.506374 9.941487 4.845141 9.683553 0.000000 6.208604 3.301381 6.885408 5.815776 4.282061 4.988497 7.803994 0.000000 6.098585 3.747719 7.107893 6.254941 3.204246 6.115358 5.625390 2.324462 0.000000 3.223469 5.475644 5.515828 6.362282 2.989736 5.774397 5.783236 3.792743 3.344845 0.000000 4.395542 5.763694 6.602203 7.133534 2.480311 4.247995 6.527918 3.229102 3.361977 1.527555 0.000000 4.058284 5.909305 6.320110 7.028187 2.484577 6.529681 4.249806 4.471564 3.149652 1.533827 2.537590 0.000000 2.937046 4.253987 4.277725 4.817130 4.214650 6.551181 6.518380 3.401596 3.268158 1.546463 2.565718 2.549119 0.000000 5.653587 6.393860 7.922423 8.223155 1.407460 3.738069 6.116453 3.559399 3.315265 2.570691 1.413728 2.855538 3.732852 0.000000 5.407243 6.513176 7.696867 8.130971 1.414540 6.121570 3.734856 4.665039 3.102616 2.572804 2.854179 1.412486 3.718549 2.424887 0.000000 4.256739 2.906030 4.775286 4.254441 4.468808 6.560610 6.846181 2.394536 2.461604 2.586087 3.106683 3.277288 1.425284 4.011188 4.133636 0.000000 4.617839 5.977759 6.593014 7.145879 3.737287 3.687903 7.941971 3.332686 4.298510 2.562675 1.418126 3.869109 3.110959 2.417526 4.268639 3.562424 0.000000 3.963512 6.228745 6.008744 6.913251 3.740064 7.943221 3.690377 5.490382 3.934310 2.572938 3.870190 1.417003 3.074731 4.269009 2.413115 3.837713 5.109189 0.000000 1.965293 4.757814 2.935159 4.257307 5.499872 7.642844 7.265940 4.586635 4.585596 2.591824 3.734274 3.532052 1.421115 5.011006 4.866342 2.432439 4.010036 3.620220 0.000000 6.812857 7.115997 9.020737 9.163325 2.375068 2.469744 7.216341 3.946207 4.195921 3.877045 2.472164 4.263748 4.917888 1.411509 3.677587 5.032661 2.813538 5.673845 6.176834 0.000000 6.413990 7.319372 8.632606 8.999520 2.375187 7.216005 2.469967 5.771393 3.855064 3.879900 4.258764 2.471960 4.896152 3.670906 1.408302 5.219848 5.669723 2.812485 5.947621 4.747558 0.000000 5.959741 6.739607 7.854263 8.192531 4.218761 2.401469 8.835328 3.743129 5.021030 3.865926 2.470684 5.004939 4.452155 2.814300 5.100960 4.675132 1.403820 6.334064 5.377874 2.455672 6.438535 0.000000 5.230435 7.059872 7.138776 7.894261 4.219638 8.835764 2.401627 6.464112 4.558466 3.876350 5.004944 2.470526 4.415055 5.098521 2.808124 4.981075 6.333914 1.405566 4.958779 6.440720 2.452578 7.466210 0.000000 4.773827 1.950235 4.242430 2.925035 5.847506 7.661461 7.780550 3.099978 3.419030 3.889201 4.467254 4.533949 2.470729 5.399356 5.446717 1.413533 4.708951 4.812989 2.808748 6.341793 6.417566 5.754437 5.876515 0.000000 6.932521 7.267104 8.981426 9.141269 3.676703 1.403629 8.507107 4.022268 4.966224 4.372454 2.845672 5.153583 5.199071 2.430978 4.852883 5.302741 2.429625 6.562171 6.319547 1.410701 6.041340 1.416851 7.502766 6.487731 0.000000 6.331331 7.560019 8.379008 8.883220 3.678154 8.507932 1.404032 6.576577 4.513762 4.380667 5.152052 2.847037 5.168167 4.848949 2.427307 5.568647 6.560984 2.430999 5.975838 6.043040 1.410393 7.502614 1.415151 6.594958 7.270799 0.000000 2.924128 4.255535 1.943980 2.932242 6.685533 8.604794 8.182175 4.999398 5.184606 3.907471 4.932310 4.743821 2.485731 6.189285 6.043439 2.831508 5.054778 4.669157 1.420766 7.290088 7.047397 6.334891 5.887357 2.444212 7.342948 6.970720 0.000000 4.260316 2.933833 2.921021 1.939896 6.836259 8.624955 8.411160 4.393317 4.709026 4.422955 5.239440 5.156644 2.877369 6.358813 6.289108 2.463802 5.362720 5.181280 2.456601 7.369621 7.250485 6.512789 6.293574 1.417675 7.427733 7.242239 1.420781 0.000000 5.482324 3.099146 6.287608 5.430656 3.693843 5.762072 6.573318 1.393358 1.247883 2.984143 2.930689 3.365366 2.549038 3.322748 3.689258 1.512962 3.541104 4.224859 3.831033 4.155648 4.716143 4.335264 5.149141 2.517811 4.591135 5.349567 4.344002 3.833761 0.000000 2.502691 6.335554 5.327764 6.753034 3.676801 6.155433 6.181125 4.754378 4.447804 1.105743 2.131252 2.138685 2.126494 3.220295 3.225674 3.435813 2.830736 2.857705 2.601394 4.429965 4.440456 4.143637 4.173162 4.594728 4.788810 4.811896 4.019288 4.843143 4.042794 0.000000 3.983805 5.844525 5.743725 6.518441 4.638430 4.560025 8.467496 3.689945 4.804631 2.751998 2.169834 4.246430 2.883637 3.411811 4.935929 3.469510 1.096399 5.296552 3.431612 3.909919 6.341065 2.160410 6.627005 4.404705 3.421477 7.065375 4.368322 4.802778 3.867724 2.793837 0.000000 3.184005 6.111619 5.045697 6.258381 4.644439 8.474776 4.558271 5.767596 4.475331 2.769532 4.255415 2.171968 2.850986 4.942868 3.409677 3.765224 5.304597 1.095651 2.959605 6.350893 3.908097 6.634220 2.158303 4.523666 7.073012 3.419555 3.907393 4.597962 4.523959 2.830046 5.264013 0.000000 7.757537 7.787386 10.007504 10.044771 2.548471 2.766919 7.176844 4.648179 4.624881 4.733403 3.448390 4.838613 5.824622 2.163176 3.961254 5.864048 3.908756 6.200076 7.127709 1.095764 4.765249 3.462376 6.767806 7.168683 2.201007 6.146685 8.243485 8.268605 4.826147 5.310533 5.005129 6.996216 0.000000 7.426506 7.956218 9.672772 9.896110 2.545718 7.175009 2.766304 6.199094 4.323208 4.733829 4.831347 3.447712 5.803377 3.951497 2.161169 6.011850 6.194123 3.907511 6.936573 4.762348 1.095570 6.764119 3.459159 7.225836 6.143022 2.200152 8.035826 8.161828 5.286889 5.319297 6.985611 5.003154 4.527245 0.000000 6.432603 7.184184 8.114524 8.454049 5.310677 2.599288 9.908968 4.342133 5.921228 4.748842 3.466396 5.997521 5.149754 3.906949 6.176546 5.338391 2.187024 7.281867 5.904660 3.437859 7.524628 1.092777 8.467105 6.252512 2.171105 8.565101 6.733723 6.905051 5.114038 4.918765 2.512686 7.487262 4.360046 7.856015 0.000000 5.574300 7.556206 7.228090 8.081350 5.311696 9.909524 2.600286 7.342775 5.422328 4.759408 5.997825 3.465435 5.106851 6.174390 3.900879 5.673158 7.281886 2.187306 5.419097 7.527025 3.435556 8.467106 1.092863 6.388985 8.565403 2.169908 6.195571 6.638023 5.988310 4.951855 7.479895 2.507283 7.859888 4.357798 9.442228 0.000000 8.889593 8.735819 10.953754 10.920769 4.815431 0.989357 9.569694 5.438958 6.307914 6.236552 4.726204 6.790086 7.114664 3.935664 6.181114 7.085555 4.413119 8.203833 8.286908 2.537359 7.131791 3.246391 8.966523 8.232288 1.988192 8.484721 9.287421 9.273531 6.140180 6.669935 5.369104 8.839416 2.414787 6.941361 3.572222 10.055525 0.000000 8.298957 9.013934 10.313111 10.617359 4.812584 9.567082 0.989168 8.000193 5.822140 6.241654 6.784628 4.725706 7.074737 6.172137 3.930839 7.321779 8.199380 4.413584 7.944906 7.128614 2.535872 8.963309 3.244931 8.315271 8.480903 1.987098 8.897865 9.061299 6.858204 6.697623 8.829550 5.366117 6.939769 2.412601 10.052228 3.572518 9.353676 0.000000 7.062305 3.877125 7.864381 6.685464 4.196528 4.702882 7.852417 0.996462 2.410221 4.393672 3.640276 4.874698 4.237088 3.585667 4.780204 3.265496 3.822010 5.959393 5.499684 3.720110 5.772418 3.956884 6.793392 3.983658 3.897506 6.702033 5.963369 5.327511 1.963991 5.392309 4.376209 6.381492 4.226060 6.028411 4.585963 7.715472 5.004582 7.927575 0.000000 0.1121641 0.0673668 0.0598796 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= 305 305 305 305 305 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 18145 NPrTT= 91530 LenC2= 16185 LenP2D= 50946. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 314 RedAO= T EigKep= 2.79D-04 NBF= 314 NBsUse= 314 1.00D-06 EigRej= -1.00D+00 NBFU= 314 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= 306 306 306 306 306 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1195.83712897407 -1195.73024006063 0.106888913447 -1196.06415040745 -0.333910346825 -1194.63563659705 1.428513810404 -1196.13783444396 -1.502197846915 -1196.26316713070 -0.125332686732 -1196.27258501998 -0.009417889280 -1196.27489478478 -0.002309764805 -1196.27517880901 -0.000284024232 -1196.27522613145 -0.000047322438 -1196.27522806610 -0.000001934652 -1196.27522885121 -0.000000785111 -1196.27522889063 -0.000000039420 -1196.27522890798 -0.000000017350 -1196.27522890862 -0.000000000632 -1196.27522890889 -0.000000000275 -1196.27522890884 0.000000000055 -1196.27522890884 -0.000000000002 -1196.27522891 18 1.156739469149e+03 -7.977621944804e+03 3.022304855524e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 318184 IEndB= 318184 NGot= 939524096 MDV= 939321463 LenX= 939321463 LenY= 939222426 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1.21080961e+00 -5.00053726e-01 -2.46973673e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 35 35 35 35 8 8 8 8 8 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 0.007360067 0.001699141 0.021744788 -0.002163417 -0.001003271 -0.019815508 -0.016918032 0.002832639 0.011553857 -0.019123765 0.000276683 -0.008314867 0.004426237 0.001013326 -0.002422048 0.017842107 -0.024799852 -0.008483418 0.016979320 0.025328529 -0.007532876 -0.002556164 -0.028454532 -0.003704789 0.038809472 0.056192474 -0.020665229 0.000312949 -0.002352598 0.016428764 0.003149962 0.000025935 -0.001408919 0.005334297 0.001498636 -0.000897937 -0.000552720 0.000150504 0.011174619 0.004776153 -0.004010051 -0.002281013 0.006225991 0.004319500 -0.000634554 0.000475973 0.003031189 -0.001674615 -0.004232596 0.002102084 0.003448202 -0.005743129 -0.002549784 0.002647397 0.002030686 -0.001054085 -0.006757762 -0.009246198 -0.002549671 0.003713124 -0.010584205 0.002189609 0.004087661 -0.001560618 -0.002915755 0.000764936 -0.000302830 0.003207146 -0.000084500 0.005346453 0.000029177 0.003958644 -0.004677988 0.003546783 0.001740045 -0.004389941 -0.003954737 0.002416501 -0.001939935 0.000053407 -0.000576719 -0.000018023 0.000042089 0.000193285 -0.023629470 -0.039959095 0.015546753 -0.007112479 0.001554206 -0.014471754 -0.002001352 0.000224920 0.000526033 -0.001350557 -0.000007145 0.000243997 0.006008943 0.001279629 -0.002378109 0.005870525 -0.001055709 -0.002453589 -0.000027418 -0.003200976 -0.000061658 -0.000194058 0.003305482 0.000207015 -0.002564949 -0.000670354 0.001102247 -0.002536237 0.000539065 0.001215999 -0.001523052 0.004095462 0.001905995 0.056192474 0.010788830 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1196.29389373637 -1196.29397125626 -0.000077519892 -1196.29396962553 0.000001630729 -1196.29397176398 -0.000002138453 -1196.29397186643 -0.000000102448 -1196.29397193239 -0.000000065962 -1196.29397193488 -0.000000002489 -1196.29397193525 -0.000000000368 -1196.29397193519 0.000000000055 -1196.29397193527 -0.000000000075 -1196.29397194 10 1.155372988119e+03 -7.901909861102e+03 2.985201784441e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 318184 IEndB= 318184 NGot= 939524096 MDV= 939321463 LenX= 939321463 LenY= 939222426 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.824772 -18.819376 -18.806231 -18.798568 -18.786124 -10.062231 -10.006807 -10.005220 -10.002484 -10.001073 -9.985065 -9.984356 -9.978391 -9.976882 -9.971379 -9.970321 -9.948001 -9.929251 -9.925141 -9.921979 -9.921666 -9.915502 -9.914338 -9.913145 -9.906693 -1.035010 -1.004849 -0.984326 -0.976595 -0.955340 -0.860993 -0.810240 -0.804131 -0.797246 -0.787131 -0.764987 -0.763730 -0.741613 -0.711109 -0.710001 -0.690864 -0.686096 -0.677256 -0.639835 -0.621035 -0.593563 -0.590647 -0.571807 -0.567549 -0.555959 -0.527610 -0.522990 -0.499325 -0.493657 -0.487321 -0.467091 -0.451816 -0.447706 -0.442990 -0.430584 -0.427954 -0.421012 -0.416325 -0.410609 -0.404498 -0.399724 -0.396787 -0.390896 -0.385635 -0.380356 -0.368872 -0.366839 -0.360151 -0.357770 -0.351913 -0.347314 -0.341103 -0.338127 -0.332575 -0.321555 -0.316319 -0.309561 -0.305363 -0.301357 -0.298600 -0.292058 -0.288139 -0.282586 -0.276556 -0.274297 -0.265837 -0.255551 -0.245824 -0.244832 -0.238720 -0.236418 -0.215459 -0.207932 -0.190233 -0.114466 -0.095961 -0.085629 -0.076365 -0.070934 -0.053565 -0.048967 -0.042082 -0.036459 -0.033265 -0.015088 0.009548 0.019494 0.023577 0.026698 0.029118 0.033863 0.036464 0.041336 0.047760 0.048926 0.052847 0.060474 0.063934 0.077685 0.079058 0.085168 0.085810 0.089814 0.093414 0.096096 0.114288 0.127896 0.135786 0.139384 0.147090 0.147810 0.151110 0.158106 0.168820 0.174365 0.179303 0.182976 0.188850 0.200332 0.201573 0.212004 0.217576 0.223084 0.231897 0.234261 0.240802 0.249868 0.254993 0.257341 0.266503 0.272145 0.275741 0.278320 0.284014 0.289607 0.298147 0.309476 0.314327 0.321896 0.326080 0.328447 0.333869 0.340305 0.341455 0.347112 0.350618 0.353131 0.356145 0.360269 0.360716 0.362478 0.367215 0.369416 0.370488 0.373973 0.379572 0.383822 0.385912 0.390452 0.396401 0.399735 0.402509 0.403844 0.408462 0.415111 0.418773 0.425668 0.430224 0.438893 0.440807 0.449663 0.452033 0.459460 0.463470 0.464396 0.470503 0.473299 0.484613 0.490033 0.494456 0.495779 0.497825 0.510462 0.513933 0.517588 0.524415 0.527509 0.543873 0.549935 0.559318 0.563228 0.574437 0.586598 0.591972 0.595878 0.615523 0.619288 0.626816 0.630354 0.650371 0.664935 0.674733 0.685531 0.687383 0.695329 0.698793 0.709635 0.720819 0.738630 0.754657 0.764163 0.771332 0.810813 0.812988 0.821154 0.832101 0.844833 0.848222 0.857782 0.876314 0.885626 0.892956 0.899379 0.920130 0.923708 0.934694 0.964126 0.966601 0.979524 0.982573 0.994312 1.003604 1.007748 1.017216 1.028939 1.037811 1.057220 1.067116 1.074352 1.083343 1.093429 1.119242 1.141689 1.159198 1.182488 1.184221 1.215232 1.223753 1.247051 1.265406 1.329717 1.370716 1.444019 1.477352 1.517653 1.694628 1.707472 1.727535 1.743288 1.825634 6.822410 8.351850 8.924716 9.510915 22.222191 22.328592 22.381698 22.503814 22.516781 22.529290 22.535141 22.551931 22.574759 22.592924 22.640251 22.649129 22.670122 22.676332 22.694792 22.714444 22.750214 22.782714 22.786896 22.820347 41.472207 41.504666 41.514533 41.539094 41.568171 29.115368 29.114841 29.116836 29.116871 29.116152 15.955385 15.956722 15.956466 15.955760 15.955966 15.957165 15.954456 15.954557 15.957113 15.954357 15.951765 15.955349 15.953104 15.953630 15.954138 15.953010 15.954105 15.952878 15.954209 15.954234 2.509648 2.540080 2.584120 2.583704 2.857245 1.308962 1.093367 1.116341 1.536965 1.284589 0.652537 0.828816 1.330533 1.422559 1.690378 1.515754 1.737184 1.709262 1.695014 1.721648 1.720977 1.544423 1.664040 1.521368 1.695822 1.607717 1.690493 1.281360 1.566896 1.413485 1.339598 1.698107 1.404722 1.542301 1.753146 2.018907 1.237108 1.409458 1.264844 1.152893 1.398403 1.248650 1.212226 1.369942 1.389259 1.301327 1.542172 1.765525 1.477112 1.668309 2.037783 1.544222 1.490570 1.039556 2.093440 1.527852 1.810707 1.464872 0.894537 1.825477 1.512297 1.413097 0.816665 0.975576 1.378499 1.031944 1.912578 1.169413 0.890390 1.427675 1.134279 1.596072 1.679486 1.725775 1.366134 1.761162 1.551085 1.669795 1.795961 1.490679 1.508453 1.605871 1.587002 1.659475 1.866708 0.987326 1.367846 0.561303 1.336418 0.493984 0.523614 0.681916 1.120060 0.919322 0.627897 1.447641 0.433263 0.523292 0.563976 0.456691 1.167244 0.883836 1.115809 1.071497 1.811560 1.605299 2.625048 1.582008 1.439907 1.425994 1.525753 1.420854 2.136697 1.877306 1.887777 1.565876 1.589687 1.794151 1.858963 1.721792 1.278888 1.646441 1.602231 1.531053 1.266266 1.357215 1.558302 1.596184 1.358696 1.766252 1.705000 1.275027 1.810993 1.399530 1.368712 1.459600 1.710542 1.676467 1.517351 1.525068 1.534393 1.427575 1.592413 1.519518 1.823355 1.802798 1.484894 1.692888 1.391689 1.616932 1.698210 1.764148 1.802935 1.960500 1.846115 1.904948 1.914447 1.920578 1.912252 1.659271 1.928416 1.726832 1.812672 1.939700 1.714554 2.266232 1.601944 1.956945 1.689111 1.937105 1.412610 1.624039 2.254363 1.976904 1.829093 1.839807 1.823978 1.362509 1.895513 1.839405 1.739176 2.029139 1.704814 1.952557 2.514727 2.051850 2.279654 1.940523 2.762489 2.130169 2.146831 2.035174 1.805000 2.281600 2.167520 3.174596 2.534444 3.030566 2.225550 2.686558 2.385727 2.446101 2.616157 2.562409 2.571241 2.501531 2.229327 2.323548 2.210697 2.292823 2.260469 2.316832 2.475658 2.593071 2.617582 2.754376 2.505770 2.846934 2.502123 2.626950 2.643404 2.809434 2.581026 2.586082 2.685473 2.668194 2.885647 2.692224 2.763739 2.779733 2.750744 2.850868 2.903003 2.814206 2.936059 2.960533 2.704570 2.875997 2.693474 2.979838 2.961458 3.125323 2.882935 3.065867 3.142092 2.848775 2.828356 2.939741 2.838521 3.032403 2.839823 3.055778 3.003543 3.101013 3.398949 5.024195 5.137511 5.051235 5.060375 5.517608 3.240591 3.597515 3.728442 3.923556 57.401494 57.402870 57.405593 57.398315 57.404571 57.405086 57.399315 57.395554 57.406439 57.405965 57.407567 57.386178 57.399544 57.391934 57.397810 57.402726 57.391690 57.374085 57.385592 57.378110 105.850312 105.845438 105.845403 105.840790 105.840253 1.155372988119D+03 PT9804.600S 2018-03-12T17:08:44.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 Br Br Br Br O O O O O 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 0.092637 0.123384 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0.09366 -0.01670 0.02453 0.03892 -0.01794 0.65929 -0.17208 -0.13436 -0.21401 -0.20507 -0.06016 -0.03487 0.03909 0.01372 -0.02753 -0.00497 -0.03803 0.06379 0.01198 0.02900 -0.00494 0.05963 -0.02257 -0.00527 -0.01668 -0.01429 0.00587 -0.00886 0.02046 -0.00619 -0.00630 -0.00234 0.00162 -0.00359 0.02113 -0.00901 0.00176 -0.00584 -0.01031 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 3 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 4 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 O 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|4 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S 1.21659 0.79446 1.37596 1.35265 0.92151 0.49640 0.53688 0.17163 0.02246 0.01845 0.01233 1.21663 0.79024 1.38310 1.36179 0.90571 0.49824 0.52884 0.15756 0.02079 0.01809 0.00878 1.21702 0.79169 1.08887 1.34493 1.20790 0.28876 0.52825 0.37665 0.00608 0.01530 0.00044 1.21679 0.79302 0.96725 1.35607 1.31828 0.19899 0.53446 0.45394 0.00367 0.01491 0.00426 1.13228 0.85936 0.94241 0.91495 1.20327 0.97279 1.27208 0.37501 0.16185 0.44874 1.13231 0.85943 0.94914 0.89890 1.06103 1.12367 1.26935 0.26748 0.38302 0.48357 1.13231 0.85944 0.94897 0.89890 1.07545 1.11506 1.26376 0.28214 0.37747 0.47661 1.13238 0.85932 0.95619 0.89378 1.17867 1.09023 1.17245 0.39488 0.30218 0.38984 1.13256 0.85908 0.97853 0.87489 1.08644 1.17744 1.10330 0.28034 0.32763 0.36286 1.17422 0.81382 0.71288 0.71187 0.84203 0.87520 0.94404 0.05435 0.08897 0.28219 1.17425 0.81389 0.73902 0.41812 0.88032 0.90519 0.84271 -0.13731 -0.11075 0.15578 1.17426 0.81393 0.74179 0.39241 0.87658 0.89925 0.84634 -0.14517 -0.11219 0.10976 1.17442 0.81374 0.75393 0.39802 0.90555 0.77590 0.88635 -0.14345 0.19541 -0.40006 1.17440 0.81375 0.76733 0.36333 0.90721 0.79658 0.83988 0.04347 -0.02266 0.16084 1.17441 0.81374 0.76851 0.37377 0.90137 0.80108 0.83800 0.06072 -0.04586 0.14819 1.17428 0.81369 0.75204 0.43841 0.88969 0.82653 0.90294 -0.13348 0.16008 -0.18751 1.17437 0.81398 0.75143 0.57307 0.91567 0.91532 0.78548 0.17524 0.00532 0.21890 1.17436 0.81397 0.75097 0.57237 0.91592 0.91399 0.78959 0.17949 -0.00113 0.22961 1.17447 0.81382 0.72927 0.81089 0.92142 0.84166 0.77087 0.13420 0.28346 0.00312 1.17423 0.81409 0.73582 0.57144 0.91495 0.89696 0.85369 0.22425 0.10526 0.27661 1.17423 0.81410 0.73724 0.56850 0.91559 0.89778 0.85286 0.21713 0.11121 0.26531 1.17431 0.81411 0.74571 0.56199 0.87765 0.94778 0.81325 0.08844 0.14869 0.21675 1.17431 0.81411 0.74590 0.55634 0.87848 0.94469 0.81509 0.09944 0.14905 0.22386 1.17446 0.81383 0.73435 0.75866 0.92380 0.83231 0.78336 0.05862 0.26762 -0.02391 1.17448 0.81400 0.77542 0.33447 0.88810 0.81761 0.81782 -0.05263 -0.01831 0.14397 1.17447 0.81401 0.77550 0.33101 0.89292 0.80761 0.82478 -0.05838 -0.01823 0.14300 1.17447 0.81393 0.73414 0.71663 0.83928 0.83568 0.86221 -0.01742 0.24035 -0.04246 1.17445 0.81393 0.73012 0.76387 0.80790 0.84445 0.89062 -0.02125 0.24230 -0.01052 1.17460 0.81367 0.79855 0.35229 0.84819 0.79542 0.79742 0.19626 0.07254 0.19801 0.50693 0.20801 0.51524 0.24618 0.51592 0.24648 0.50866 0.23406 0.50919 0.23721 0.51060 0.23320 0.51092 0.23445 0.48400 0.15763 0.48438 0.15833 0.47078 0.13850 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 Br Br Br Br O O O O O 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 0.080666 0.110245 0.134112 0.138363 -0.282744 -0.427902 -0.430112 -0.369912 -0.183064 -0.499563 0.318780 0.403039 0.640190 0.155864 0.166068 0.363325 -0.328786 -0.339155 -0.483178 -0.567310 -0.553948 -0.388687 -0.401267 -0.323112 0.305074 0.313316 -0.156813 -0.235865 -0.046946 0.285055 0.238579 0.237597 0.257285 0.253602 0.256197 0.254629 0.358371 0.357284 0.390724 0.00000 1.13401137e+00 -5.22653634e-01 -2.53450921e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.8824 -1.3285 -0.6442 3.2385 -179.5912 -207.8257 -197.7341 -3.0990 -10.1707 4.2904 15.4592 -12.7753 -2.6838 -3.0990 -10.1707 4.2904 536.5686 -37.6851 -53.2945 176.5156 -6.1525 -55.2874 129.9012 -29.8595 -31.8513 5.3712 -9703.1981 -5570.4354 -3327.0786 189.3010 -203.8351 274.0346 -322.7236 -37.7073 -208.9830 -2300.4738 -2308.6934 -1435.5820 -80.2478 -198.8046 39.8939 0 -1196.2939719 5.685E-9 4.243E-5 11.4935036,-9.4981503,-1.9953532,-2.3040472,-7.561693,3.1897886 C01 [X(C20H10Br4O5)] 1.1340114 -0.5226536 -0.2534509 @ 0.000010130 0.000009494 -0.000023151 0.000025957 -0.000014850 0.000017905 -0.000000101 0.000017625 0.000014694 -0.000019631 0.000010069 0.000006129 -0.000008555 0.000005949 -0.000012248 -0.000037023 0.000062621 0.000010787 -0.000030383 -0.000074143 0.000014704 -0.000005510 -0.000011185 0.000015442 -0.000047422 -0.000053707 0.000082346 -0.000000871 0.000042963 0.000017811 0.000053180 0.000009904 -0.000007961 0.000034171 -0.000033061 -0.000017886 -0.000082497 -0.000068313 -0.000091435 -0.000013897 0.000006659 0.000038124 0.000002040 -0.000013408 -0.000006150 -0.000015987 0.000027366 0.000173113 0.000013040 -0.000042635 0.000022371 0.000013606 0.000036790 0.000014309 -0.000019972 0.000004909 0.000034680 -0.000030986 -0.000007287 -0.000005884 -0.000031618 0.000008191 0.000019397 -0.000049097 0.000061831 0.000030869 -0.000042308 -0.000059273 0.000011257 0.000021058 0.000011950 -0.000041159 0.000058145 -0.000057921 -0.000029290 0.000063521 0.000073711 -0.000037173 0.000045382 -0.000011549 -0.000027235 0.000031008 -0.000016807 0.000026757 0.000012982 0.000078068 -0.000260245 0.000006158 0.000008883 0.000023848 0.000009639 0.000002168 0.000002154 -0.000003061 -0.000005756 0.000001874 0.000003838 0.000000265 0.000004684 0.000001719 -0.000004842 -0.000002832 0.000011650 -0.000007956 -0.000003458 0.000010808 0.000009117 -0.000008796 0.000008788 -0.000012742 0.000001561 0.000005174 0.000012139 -0.000011035 -0.000003074 -0.000005238 0.000001125 639.8270000000002 AuxInfo=1/0/N:22,23,17,18,20,21,25,26,11,12,14,15,10,13,16,19,24,27,28,29,1,2,3,4,6,7,8,9,5/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(25,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,28.1/rA:39BrBrBrBrOOOOO1CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;;;;;s10;s10;s10;s5s11;s5s12;s13;s11;s12;s1s13;s14;s15;s17;s18;s2s16;s6s20s22;s7s21s23;s3s19;s4s24s27;s8s9s16;s10;s17;s18;s20;s21;s22;s23;s6;s7;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000274104 EM64L-G09RevD.01 12-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C20H10Br4O5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 639.8270000000002 0 1 AuxInfo=1/0/N:22,23,17,18,20,21,25,26,11,12,14,15,10,13,16,19,24,27,28,29,1,2,3,4,6,7,8,9,5/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(25,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,28.1/rA:39BrBrBrBrOOOOO1CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;;;;;s10;s10;s10;s5s11;s5s12;s13;s11;s12;s1s13;s14;s15;s17;s18;s2s16;s6s20s22;s7s21s23;s3s19;s4s24s27;s8s9s16;s10;s17;s18;s20;s21;s22;s23;s6;s7;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17405.inp" -scrdir="/scratch/" chk=000274104-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 000274104 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 79 79 79 79 16 16 16 16 16 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 78.9183361 78.9183361 78.9183361 78.9183361 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 3 3 3 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 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000235 0.000061 0.024638 0.006615 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.628769e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2565.0410969360 314 716 314 99 99 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 39 39 39 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 639.8270000000002 AuxInfo=1/0/N:22,23,17,18,20,21,25,26,11,12,14,15,10,13,16,19,24,27,28,29,1,2,3,4,6,7,8,9,5/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(25,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,28.1/rA:39BrBrBrBrOOOOO1CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;;;;;s10;s10;s10;s5s11;s5s12;s13;s11;s12;s1s13;s14;s15;s17;s18;s2s16;s6s20s22;s7s21s23;s3s19;s4s24s27;s8s9s16;s10;s17;s18;s20;s21;s22;s23;s6;s7;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.723044 0.000000 3.352235 5.836012 0.000000 5.831694 3.385169 3.374457 0.000000 6.103411 6.753568 8.424295 8.689749 0.000000 8.237858 8.258286 10.211878 10.249729 4.844702 0.000000 7.568248 8.598096 9.506374 9.941488 4.845142 9.683553 0.000000 6.208604 3.301382 6.885409 5.815776 4.282060 4.988498 7.803995 0.000000 6.098585 3.747719 7.107893 6.254941 3.204246 6.115358 5.625390 2.324462 0.000000 3.223469 5.475644 5.515828 6.362282 2.989737 5.774396 5.783237 3.792743 3.344845 0.000000 4.395542 5.763695 6.602203 7.133534 2.480311 4.247994 6.527919 3.229102 3.361977 1.527555 0.000000 4.058284 5.909305 6.320110 7.028186 2.484577 6.529681 4.249807 4.471564 3.149651 1.533827 2.537591 0.000000 2.937046 4.253987 4.277726 4.817130 4.214650 6.551181 6.518381 3.401596 3.268158 1.546463 2.565719 2.549119 0.000000 5.653587 6.393860 7.922423 8.223154 1.407460 3.738068 6.116453 3.559398 3.315264 2.570691 1.413728 2.855538 3.732852 0.000000 5.407242 6.513177 7.696867 8.130971 1.414540 6.121569 3.734856 4.665038 3.102616 2.572804 2.854178 1.412485 3.718549 2.424887 0.000000 4.256739 2.906031 4.775287 4.254442 4.468808 6.560609 6.846181 2.394536 2.461604 2.586087 3.106682 3.277287 1.425283 4.011188 4.133635 0.000000 4.617840 5.977760 6.593015 7.145880 3.737287 3.687902 7.941971 3.332687 4.298510 2.562676 1.418127 3.869109 3.110959 2.417526 4.268639 3.562423 0.000000 3.963512 6.228746 6.008745 6.913252 3.740064 7.943221 3.690377 5.490382 3.934310 2.572939 3.870190 1.417003 3.074732 4.269010 2.413115 3.837714 5.109190 0.000000 1.965293 4.757814 2.935159 4.257307 5.499872 7.642843 7.265941 4.586635 4.585595 2.591823 3.734273 3.532051 1.421115 5.011005 4.866341 2.432439 4.010035 3.620220 0.000000 6.812858 7.115998 9.020737 9.163325 2.375068 2.469743 7.216342 3.946206 4.195921 3.877046 2.472164 4.263749 4.917888 1.411510 3.677587 5.032661 2.813538 5.673846 6.176834 0.000000 6.413990 7.319372 8.632606 8.999520 2.375188 7.216005 2.469967 5.771393 3.855064 3.879901 4.258764 2.471960 4.896152 3.670906 1.408302 5.219847 5.669723 2.812485 5.947621 4.747559 0.000000 5.959742 6.739607 7.854263 8.192531 4.218760 2.401469 8.835329 3.743129 5.021030 3.865926 2.470684 5.004940 4.452155 2.814299 5.100960 4.675132 1.403820 6.334065 5.377873 2.455672 6.438535 0.000000 5.230435 7.059872 7.138777 7.894262 4.219639 8.835764 2.401627 6.464113 4.558466 3.876350 5.004945 2.470526 4.415055 5.098522 2.808124 4.981075 6.333915 1.405566 4.958779 6.440720 2.452578 7.466210 0.000000 4.773827 1.950235 4.242431 2.925035 5.847505 7.661461 7.780551 3.099978 3.419029 3.889201 4.467255 4.533949 2.470729 5.399355 5.446717 1.413534 4.708951 4.812990 2.808748 6.341793 6.417566 5.754437 5.876516 0.000000 6.932522 7.267104 8.981426 9.141269 3.676703 1.403629 8.507107 4.022268 4.966224 4.372454 2.845672 5.153583 5.199071 2.430977 4.852883 5.302741 2.429625 6.562171 6.319546 1.410700 6.041340 1.416851 7.502766 6.487731 0.000000 6.331331 7.560020 8.379009 8.883220 3.678154 8.507932 1.404032 6.576577 4.513762 4.380668 5.152052 2.847038 5.168167 4.848950 2.427307 5.568647 6.560984 2.430999 5.975838 6.043040 1.410392 7.502614 1.415151 6.594958 7.270799 0.000000 2.924128 4.255535 1.943980 2.932242 6.685533 8.604794 8.182176 4.999399 5.184606 3.907471 4.932311 4.743821 2.485731 6.189285 6.043439 2.831509 5.054779 4.669158 1.420767 7.290089 7.047397 6.334891 5.887357 2.444213 7.342949 6.970720 0.000000 4.260316 2.933833 2.921021 1.939895 6.836259 8.624956 8.411161 4.393317 4.709026 4.422955 5.239440 5.156644 2.877369 6.358813 6.289108 2.463803 5.362721 5.181281 2.456601 7.369621 7.250486 6.512789 6.293575 1.417675 7.427733 7.242239 1.420782 0.000000 5.482324 3.099146 6.287608 5.430655 3.693842 5.762072 6.573319 1.393358 1.247884 2.984143 2.930689 3.365366 2.549037 3.322748 3.689258 1.512961 3.541105 4.224859 3.831032 4.155648 4.716144 4.335264 5.149142 2.517810 4.591136 5.349568 4.344002 3.833761 0.000000 2.502691 6.335555 5.327764 6.753034 3.676801 6.155433 6.181125 4.754379 4.447804 1.105742 2.131252 2.138685 2.126495 3.220296 3.225673 3.435813 2.830736 2.857705 2.601394 4.429965 4.440455 4.143638 4.173162 4.594728 4.788810 4.811896 4.019288 4.843143 4.042794 0.000000 3.983805 5.844525 5.743725 6.518441 4.638430 4.560025 8.467497 3.689946 4.804631 2.751997 2.169834 4.246429 2.883636 3.411811 4.935929 3.469509 1.096400 5.296552 3.431611 3.909919 6.341065 2.160410 6.627005 4.404705 3.421477 7.065375 4.368322 4.802778 3.867723 2.793837 0.000000 3.184005 6.111619 5.045697 6.258381 4.644439 8.474776 4.558272 5.767596 4.475331 2.769532 4.255415 2.171968 2.850986 4.942868 3.409677 3.765223 5.304597 1.095651 2.959604 6.350893 3.908097 6.634220 2.158304 4.523666 7.073012 3.419555 3.907392 4.597962 4.523959 2.830045 5.264012 0.000000 7.757538 7.787386 10.007504 10.044771 2.548471 2.766919 7.176844 4.648179 4.624881 4.733403 3.448390 4.838613 5.824621 2.163175 3.961254 5.864047 3.908755 6.200076 7.127708 1.095764 4.765249 3.462376 6.767806 7.168683 2.201007 6.146685 8.243485 8.268605 4.826147 5.310533 5.005129 6.996216 0.000000 7.426506 7.956217 9.672772 9.896110 2.545718 7.175009 2.766305 6.199094 4.323207 4.733829 4.831346 3.447712 5.803377 3.951497 2.161168 6.011850 6.194123 3.907511 6.936573 4.762348 1.095570 6.764119 3.459159 7.225835 6.143022 2.200152 8.035826 8.161828 5.286889 5.319297 6.985611 5.003153 4.527244 0.000000 6.432604 7.184184 8.114524 8.454050 5.310677 2.599289 9.908969 4.342134 5.921229 4.748843 3.466396 5.997521 5.149754 3.906949 6.176546 5.338390 2.187024 7.281868 5.904659 3.437859 7.524629 1.092777 8.467105 6.252512 2.171105 8.565101 6.733724 6.905052 5.114038 4.918766 2.512687 7.487262 4.360047 7.856015 0.000000 5.574299 7.556206 7.228091 8.081351 5.311696 9.909524 2.600286 7.342775 5.422327 4.759409 5.997825 3.465435 5.106851 6.174390 3.900879 5.673159 7.281886 2.187305 5.419098 7.527025 3.435555 8.467106 1.092863 6.388985 8.565403 2.169908 6.195571 6.638023 5.988310 4.951855 7.479895 2.507284 7.859887 4.357797 9.442228 0.000000 8.889594 8.735819 10.953754 10.920769 4.815431 0.989357 9.569694 5.438957 6.307914 6.236552 4.726203 6.790086 7.114664 3.935663 6.181113 7.085554 4.413118 8.203833 8.286908 2.537359 7.131791 3.246391 8.966523 8.232288 1.988191 8.484720 9.287421 9.273531 6.140180 6.669935 5.369104 8.839416 2.414787 6.941360 3.572222 10.055525 0.000000 8.298957 9.013934 10.313111 10.617359 4.812584 9.567081 0.989168 8.000193 5.822140 6.241654 6.784629 4.725706 7.074737 6.172138 3.930840 7.321779 8.199380 4.413584 7.944906 7.128615 2.535872 8.963309 3.244930 8.315271 8.480903 1.987098 8.897865 9.061300 6.858204 6.697622 8.829550 5.366117 6.939769 2.412602 10.052228 3.572517 9.353676 0.000000 7.062305 3.877126 7.864381 6.685464 4.196528 4.702881 7.852418 0.996462 2.410222 4.393672 3.640276 4.874698 4.237087 3.585666 4.780204 3.265495 3.822010 5.959394 5.499684 3.720109 5.772418 3.956883 6.793393 3.983658 3.897506 6.702033 5.963369 5.327511 1.963991 5.392309 4.376209 6.381491 4.226059 6.028410 4.585963 7.715472 5.004581 7.927576 0.000000 C20H10Br4O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 639.8270000000002 AuxInfo=1/0/N:22,23,17,18,20,21,25,26,11,12,14,15,10,13,16,19,24,27,28,29,1,2,3,4,6,7,8,9,5/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(25,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,28.1/rA:39BrBrBrBrOOOOO1CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;;;;;s10;s10;s10;s5s11;s5s12;s13;s11;s12;s1s13;s14;s15;s17;s18;s2s16;s6s20s22;s7s21s23;s3s19;s4s24s27;s8s9s16;s10;s17;s18;s20;s21;s22;s23;s6;s7;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1121641 0.0673668 0.0598796 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= 18145 NPrTT= 91530 LenC2= 16185 LenP2D= 50946. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 314 RedAO= T EigKep= 2.79D-04 NBF= 314 NBsUse= 314 1.00D-06 EigRej= -1.00D+00 NBFU= 314 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= 306 306 306 306 306 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1195.87776442977 -1195.51561365080 0.362150778969 -1195.88515614309 -0.369542492294 -1195.56283758669 0.322318556402 -1196.26697268766 -0.704135100971 -1196.26703141728 -0.000058729625 -1196.29204696912 -0.025015551836 -1196.29382679888 -0.001779829760 -1196.29396052547 -0.000133726591 -1196.29402422343 -0.000063697960 -1196.29403769771 -0.000013474279 -1196.29403887523 -0.000001177522 -1196.29403912393 -0.000000248696 -1196.29403917907 -0.000000055144 -1196.29403918674 -0.000000007669 -1196.29403918779 -0.000000001044 -1196.29403918795 -0.000000000162 -1196.29403918795 0.000000000001 -1196.29403919 18 1.155372769130e+03 -7.901909441364e+03 2.985201536111e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 318688 IEndB= 318688 NGot= 939524096 MDV= 939320959 LenX= 939320959 LenY= 939221922 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 939523388 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 800000000 NMat= 120 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 120 NMatS0= 120 NMatT0= 0 NMatD0= 120 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 2.13D-14 1.00D-09 XBig12= 8.07D+02 8.67D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 2.13D-14 1.00D-09 XBig12= 2.25D+02 2.72D+00. 117 vectors produced by pass 2 Test12= 2.13D-14 1.00D-09 XBig12= 1.60D+00 1.87D-01. 117 vectors produced by pass 3 Test12= 2.13D-14 1.00D-09 XBig12= 2.82D-03 5.19D-03. 111 vectors produced by pass 4 Test12= 2.13D-14 1.00D-09 XBig12= 1.08D-06 6.78D-05. 35 vectors produced by pass 5 Test12= 2.13D-14 1.00D-09 XBig12= 2.75D-10 1.16D-06. 3 vectors produced by pass 6 Test12= 2.13D-14 1.00D-09 XBig12= 8.28D-14 5.98D-08. 2 vectors produced by pass 7 Test12= 2.13D-14 1.00D-09 XBig12= 5.23D-16 1.31D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 619 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 316.53 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 382.383 27.596 296.552 12.757 -16.889 270.642 688.736 81.370 559.202 57.558 -23.839 516.638 (Enter /mnt/data/applications/G09/g09/l716.exe) PT10658.700S 2018-03-12T17:53:28.000+01:00 -18.82478 -18.81938 -18.80623 -18.79857 -18.78613 -10.06224 -10.00681 -10.00522 -10.00249 -10.00108 -9.98507 -9.98435 -9.97839 -9.97688 -9.97138 -9.97033 -9.94800 -9.92925 -9.92514 -9.92198 -9.92167 -9.91550 -9.91434 -9.91315 -9.90668 -1.03501 -1.00485 -0.98433 -0.97659 -0.95534 -0.86099 -0.81024 -0.80413 -0.79724 -0.78713 -0.76499 -0.76373 -0.74161 -0.71111 -0.71000 -0.69087 -0.68610 -0.67726 -0.63984 -0.62104 -0.59356 -0.59065 -0.57181 -0.56755 -0.55596 -0.52761 -0.52299 -0.49933 -0.49366 -0.48732 -0.46709 -0.45182 -0.44771 -0.44299 -0.43058 -0.42795 -0.42101 -0.41633 -0.41061 -0.40450 -0.39972 -0.39679 -0.39090 -0.38563 -0.38035 -0.36887 -0.36684 -0.36015 -0.35777 -0.35191 -0.34732 -0.34110 -0.33812 -0.33258 -0.32156 -0.31632 -0.30956 -0.30536 -0.30135 -0.29860 -0.29206 -0.28814 -0.28259 -0.27656 -0.27430 -0.26584 -0.25555 -0.24582 -0.24483 -0.23872 -0.23642 -0.21546 -0.20793 -0.19024 -0.11447 -0.09596 -0.08563 -0.07637 -0.07094 -0.05356 -0.04897 -0.04208 -0.03646 -0.03326 -0.01509 0.00955 0.01949 0.02358 0.02670 0.02914 0.03384 0.03646 0.04133 0.04775 0.04891 0.05282 0.06048 0.06390 0.07769 0.07903 0.08516 0.08580 0.08981 0.09342 0.09610 0.11429 0.12790 0.13578 0.13939 0.14709 0.14781 0.15111 0.15811 0.16881 0.17436 0.17931 0.18298 0.18886 0.20034 0.20158 0.21202 0.21757 0.22306 0.23187 0.23427 0.24080 0.24986 0.25498 0.25731 0.26647 0.27215 0.27569 0.27834 0.28401 0.28959 0.29815 0.30946 0.31432 0.32189 0.32608 0.32845 0.33388 0.34031 0.34144 0.34709 0.35062 0.35313 0.35617 0.36028 0.36071 0.36247 0.36720 0.36940 0.37048 0.37397 0.37955 0.38383 0.38591 0.39044 0.39639 0.39974 0.40252 0.40385 0.40849 0.41508 0.41879 0.42567 0.43023 0.43891 0.44081 0.44969 0.45202 0.45946 0.46348 0.46438 0.47051 0.47330 0.48462 0.49005 0.49446 0.49578 0.49782 0.51044 0.51391 0.51760 0.52441 0.52751 0.54386 0.54992 0.55930 0.56323 0.57439 0.58658 0.59198 0.59590 0.61552 0.61928 0.62678 0.63034 0.65036 0.66493 0.67472 0.68554 0.68738 0.69533 0.69878 0.70961 0.72081 0.73868 0.75464 0.76416 0.77131 0.81082 0.81298 0.82114 0.83209 0.84483 0.84823 0.85779 0.87630 0.88562 0.89294 0.89935 0.92015 0.92371 0.93469 0.96413 0.96656 0.97951 0.98257 0.99431 1.00360 1.00774 1.01721 1.02893 1.03779 1.05721 1.06711 1.07436 1.08337 1.09341 1.11922 1.14168 1.15917 1.18247 1.18422 1.21522 1.22376 1.24707 1.26542 1.32971 1.37073 1.44401 1.47735 1.51765 1.69461 1.70745 1.72752 1.74327 1.82562 6.82240 8.35185 8.92472 9.51090 22.22219 22.32859 22.38170 22.50381 22.51678 22.52929 22.53514 22.55193 22.57476 22.59293 22.64025 22.64913 22.67012 22.67633 22.69479 22.71445 22.75022 22.78271 22.78690 22.82034 41.47220 41.50467 41.51453 41.53909 41.56817 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 Br Br Br Br O O O O O 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 0.080740 0.110225 0.134103 0.138384 -0.282756 -0.427870 -0.430132 -0.369939 -0.183025 -0.499709 0.318600 0.403059 0.640611 0.156019 0.165887 0.363001 -0.328655 -0.339078 -0.483214 -0.567339 -0.553924 -0.388702 -0.401238 -0.323175 0.304937 0.313351 -0.156657 -0.235939 -0.046964 0.285104 0.238580 0.237624 0.257278 0.253553 0.256214 0.254637 0.358379 0.357283 0.390744 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 Br Br Br Br O O O O O C C C C C C C C C C C C C C C C C C C C 0.080740 0.110225 0.134103 0.138384 -0.282756 -0.069492 -0.072850 0.020805 -0.183025 -0.214606 0.318600 0.403059 0.640611 0.156019 0.165887 0.363001 -0.090075 -0.101453 -0.483214 -0.310061 -0.300371 -0.132488 -0.146601 -0.323175 0.304937 0.313351 -0.156657 -0.235939 -0.046964 0.00000 1.17066789e+00 4.61512543e-01 -1.98941564e-01 3.82383392e+02 2.75960610e+01 2.96552479e+02 1.27566304e+01 -1.68887659e+01 2.70642412e+02 -1.0348 -0.0004 -0.0002 0.0002 2.9816 5.1866 20.5851 22.4874 35.2827 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.5787 22.4805 35.2764 41.5384 43.7533 47.8877 64.9593 88.0325 105.5912 107.9026 120.3558 139.7556 147.6445 149.5720 155.0558 156.8317 194.8261 197.0896 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