Gaussian 09 GINC-KIMIK2124 CBGUSER 000033121 EM64L-G09RevD.01 2-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 623.5524000000004 0 1 AuxInfo=1/0/N:13,14,15,16,17,18,7,8,9,10,11,12,1,2,3,4,5,6/E:(1,2,3,4,5,6)(7,8,9,10,11,12)(13,14,15,16,17,18)/rA:36BrBrBrBrBrBrCCCCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2;s3;s4;s5;s6;s7s8;s7s9;s8s10;s9s11;s10s12;s11s12;s7;s8;s9;s10;s11;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27501.inp" -scrdir="/scratch/" chk=000033121.chk nprocshared=8 mem=31GB #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 000033121 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 79 79 79 79 79 79 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 78.9183361 78.9183361 78.9183361 78.9183361 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 2 3 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 18 7 8 9 10 11 12 13 14 19 13 15 20 14 16 21 15 17 22 16 18 23 17 18 24 25 26 27 28 29 30 31 32 33 34 35 36 1.9642 1.9646 1.9649 1.9788 1.9787 1.9922 1.5448 1.5446 1.0859 1.5436 1.5384 1.0959 1.5436 1.5386 1.0959 1.5366 1.535 1.0872 1.5365 1.535 1.0872 1.542 1.5421 1.0915 1.0981 1.0979 1.098 1.0981 1.0992 1.0955 1.0954 1.0992 1.0986 1.0993 1.0991 1.0986 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 1 1 1 13 13 14 2 2 2 13 13 15 3 3 3 14 14 16 4 4 4 15 15 17 5 5 5 16 16 18 6 6 6 17 17 18 7 7 7 8 8 25 7 7 7 9 9 27 8 8 8 10 10 29 9 9 9 11 11 31 10 10 10 12 12 33 11 11 11 12 12 35 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 13 14 19 14 19 19 13 15 20 15 20 20 14 16 21 16 21 21 15 17 22 17 22 22 16 18 23 18 23 23 17 18 24 18 24 24 8 25 26 25 26 26 9 27 28 27 28 28 10 29 30 29 30 30 11 31 32 31 32 32 12 33 34 33 34 34 12 35 36 35 36 36 109.3006 109.3113 104.8474 111.8509 110.6371 110.6443 110.9031 108.43 101.9791 117.1209 107.8354 109.4991 110.9128 108.393 101.9823 117.1352 107.84 109.5034 108.2978 107.3336 103.4174 113.458 112.4238 111.2384 108.3073 107.3475 103.4171 113.4354 112.4183 111.2469 106.3303 106.3191 102.9575 115.3309 112.3663 112.3553 117.4469 107.8208 110.4526 105.167 110.1341 104.9193 117.4283 110.4608 107.8388 110.1286 105.1671 104.9198 114.0956 109.1906 109.0579 109.2748 110.2479 104.5337 114.1089 109.05 109.1894 110.2322 109.2701 104.5504 115.2264 110.1203 107.4004 108.4186 110.066 105.1403 115.2207 107.4076 110.1187 110.0701 108.4154 105.1401 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D105 D106 D107 D108 1 1 1 14 14 14 19 19 19 1 1 1 13 13 13 19 19 19 2 2 2 15 15 15 20 20 20 2 2 2 13 13 13 20 20 20 3 3 3 16 16 16 21 21 21 3 3 3 14 14 14 21 21 21 4 4 4 17 17 17 22 22 22 4 4 4 15 15 15 22 22 22 5 5 5 18 18 18 23 23 23 5 5 5 16 16 16 23 23 23 6 6 6 18 18 18 24 24 24 6 6 6 17 17 17 24 24 24 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 8 25 26 8 25 26 8 25 26 9 27 28 9 27 28 9 27 28 7 25 26 7 25 26 7 25 26 10 29 30 10 29 30 10 29 30 7 27 28 7 27 28 7 27 28 11 31 32 11 31 32 11 31 32 8 29 30 8 29 30 8 29 30 12 33 34 12 33 34 12 33 34 9 31 32 9 31 32 9 31 32 12 35 36 12 35 36 12 35 36 10 33 34 10 33 34 10 33 34 11 35 36 11 35 36 11 35 36 85.4325 -156.1011 -41.9894 -153.3727 -34.9063 79.2054 -29.5293 88.9371 -156.9512 -85.4826 41.9229 156.0493 153.3289 -79.2657 34.8607 29.4895 156.8949 -88.9786 -83.3407 156.785 44.2347 41.818 -78.0563 169.3933 165.7876 45.9134 -66.637 -174.7448 -52.1603 61.5031 58.8696 -178.5458 -64.8824 -64.2523 58.3323 171.9956 83.3029 -44.2627 -156.8111 -41.8246 -169.3902 78.0614 -165.8144 66.62 -45.9284 174.8394 -61.4256 52.2525 -58.783 64.9519 178.6301 64.3596 -171.9055 -58.2273 75.5155 -47.023 -161.3762 -165.4348 72.0266 -42.3266 -38.1157 -160.6542 84.9926 -166.8092 -43.8142 70.1589 73.5896 -163.4155 -49.4424 -54.3456 68.6493 -177.3776 -75.4942 161.4103 47.0485 165.4462 42.3508 -72.011 38.1392 -84.9562 160.682 166.7042 -70.2569 43.7191 -73.687 49.3519 163.328 54.2291 177.2681 -68.7559 -157.6461 78.4582 -36.0433 84.7965 -39.0991 -153.6007 -45.7316 -169.6272 75.8712 157.6609 36.0494 -78.4524 -84.7755 153.6131 39.1113 45.7579 -75.8536 169.6446 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 216 216 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 36 36 36 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= 9591 NPrTT= 43707 LenC2= 9351 LenP2D= 30561. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 222 RedAO= T EigKep= 1.76D-03 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 216 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00234 0.00241 0.00246 0.00291 0.00434 0.00479 0.00822 0.00888 0.00998 0.01818 0.02070 0.02821 0.03159 0.03367 0.03397 0.03436 0.03645 0.03788 0.03911 0.04027 0.04330 0.04530 0.04642 0.04653 0.04666 0.04742 0.04876 0.04892 0.05051 0.05350 0.05522 0.05821 0.06299 0.07619 0.08500 0.08520 0.08545 0.08568 0.08673 0.09272 0.09287 0.09739 0.10081 0.10166 0.10458 0.10595 0.10810 0.10860 0.12443 0.12924 0.13052 0.13412 0.14023 0.14470 0.14671 0.14887 0.15409 0.15422 0.15717 0.15825 0.17018 0.17362 0.17576 0.17662 0.19143 0.21522 0.22214 0.22309 0.22535 0.23140 0.23339 0.25495 0.27272 0.27478 0.28036 0.28198 0.28371 0.28431 0.28546 0.28607 0.28816 0.28883 0.29308 0.30974 0.33728 0.33766 0.33771 0.33796 0.33810 0.33841 0.33891 0.33911 0.33928 0.34137 0.34150 0.34190 0.34316 0.34550 0.35141 0.35194 0.35386 0.36241 RFO step: Lambda=-1.17766865D-06. 1 2 3 0.00213476 0.00000276 0.00000000 0.00000135 0.00000039 0.00000039 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 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 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 D105 D106 D107 D108 3.86337 3.87193 3.87189 3.89360 3.89351 3.89095 2.92168 2.92167 2.07969 2.92421 2.91251 2.08318 2.92423 2.91252 2.08317 2.91456 2.92395 2.07789 2.91457 2.92393 2.07785 2.93593 2.93595 2.08558 2.10333 2.08597 2.08596 2.10331 2.08641 2.09479 2.09480 2.08641 2.08599 2.08632 2.08632 2.08599 1.92121 1.92108 1.78099 1.97573 1.92763 1.92757 1.96315 1.87397 1.76519 2.03354 1.89042 1.91863 1.96308 1.87397 1.76529 2.03359 1.89039 1.91859 1.89230 1.88270 1.76403 1.99009 1.96199 1.95590 1.89226 1.88279 1.76423 1.99014 1.96173 1.95588 1.85738 1.85744 1.77586 2.03054 1.95876 1.95880 2.06482 1.87134 1.92525 1.83837 1.90811 1.84065 2.06468 1.92522 1.87147 1.90809 1.83845 1.84066 1.99279 1.90502 1.91335 1.89806 1.90218 1.84674 1.99272 1.91336 1.90503 1.90213 1.89818 1.84673 1.99324 1.91903 1.88128 1.88996 1.90910 1.86729 1.99318 1.88129 1.91906 1.90915 1.88994 1.86728 1.46866 -2.74158 -0.74581 -2.65636 -0.58341 1.41236 -0.48475 1.58820 -2.69921 -1.46849 0.74579 2.74163 2.65646 -1.41245 0.58340 0.48481 2.69909 -1.58825 -1.46871 2.72435 0.75392 0.70557 -1.38456 2.92820 2.87845 0.78832 -1.18211 -3.02671 -0.89860 1.11673 1.03745 -3.11762 -1.10229 -1.12097 1.00714 3.02246 1.46822 -0.75422 -2.72469 -0.70604 -2.92847 1.38424 -2.87887 1.18188 -0.78860 3.02790 -1.11565 0.89967 -1.03632 1.10332 3.11864 1.12206 -3.02149 -1.00616 1.23130 -0.90063 -2.90606 -2.95452 1.19673 -0.80870 -0.70382 -2.83574 1.44201 -2.84687 -0.71847 1.31117 1.33357 -2.82121 -0.79156 -0.92021 1.20820 -3.04534 -1.23104 2.90639 0.90094 2.95465 0.80890 -1.19656 0.70416 -1.44159 2.83614 2.84649 -1.31154 0.71811 -1.33390 0.79126 2.82091 0.91954 3.04470 -1.20883 -2.79145 1.34745 -0.68169 1.42618 -0.71811 -2.74725 -0.86333 -3.00762 1.24643 2.79096 0.68119 -1.34795 -1.42670 2.74672 0.71757 0.86279 -1.24698 3.00706 0.00005 0.00011 0.00011 0.00003 0.00003 -0.00002 0.00007 0.00008 0.00000 0.00021 0.00007 0.00003 0.00022 0.00007 0.00003 0.00005 0.00006 0.00009 0.00006 0.00006 0.00009 0.00011 0.00010 0.00006 0.00008 0.00003 0.00004 0.00008 0.00010 0.00003 0.00003 0.00010 0.00009 0.00007 0.00007 0.00009 -0.00008 -0.00003 0.00002 0.00020 -0.00006 -0.00007 -0.00004 0.00004 0.00003 0.00000 0.00002 -0.00005 -0.00001 0.00004 0.00002 -0.00001 0.00002 -0.00005 0.00006 -0.00004 -0.00001 0.00002 -0.00004 0.00000 0.00006 -0.00004 -0.00001 0.00001 -0.00003 0.00000 -0.00003 -0.00004 0.00000 0.00012 -0.00003 -0.00004 0.00003 -0.00001 -0.00004 0.00003 -0.00001 0.00001 0.00007 -0.00005 -0.00003 -0.00002 0.00001 0.00002 -0.00007 0.00007 0.00000 0.00001 0.00000 -0.00001 -0.00007 0.00000 0.00007 0.00001 0.00001 -0.00001 0.00007 -0.00002 -0.00004 -0.00002 -0.00002 0.00001 0.00007 -0.00004 -0.00002 -0.00001 -0.00002 0.00001 -0.00008 -0.00003 -0.00004 -0.00003 0.00002 0.00001 -0.00002 0.00002 0.00001 0.00004 0.00003 0.00001 0.00002 0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00004 0.00001 -0.00001 0.00007 0.00004 0.00002 0.00001 -0.00001 -0.00003 -0.00006 -0.00003 -0.00001 -0.00005 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0.00022 -0.00013 0.00008 0.00001 -0.00026 -0.00027 -0.00010 -0.00011 0.00033 0.00032 0.00015 0.00000 -0.00002 0.00001 0.00002 -0.00021 0.00020 0.00001 -0.00006 0.00004 -0.00003 -0.00022 0.00019 -0.00009 0.00006 -0.00010 0.00030 -0.00041 0.00020 0.00007 -0.00011 0.00031 -0.00011 -0.00042 0.00050 0.00001 -0.00006 -0.00025 0.00022 -0.00049 0.00052 -0.00007 0.00001 0.00022 -0.00026 -0.00049 -0.00045 -0.00034 -0.00060 -0.00053 -0.00042 -0.00068 -0.00052 -0.00041 -0.00067 0.00006 0.00031 0.00002 0.00017 0.00042 0.00013 0.00018 0.00042 0.00014 0.00011 0.00001 0.00024 0.00034 0.00025 0.00047 0.00011 0.00001 0.00024 -0.00049 -0.00055 -0.00107 -0.00063 -0.00070 -0.00121 -0.00045 -0.00052 -0.00103 0.00028 0.00006 0.00031 -0.00001 -0.00024 0.00001 0.00026 0.00003 0.00028 0.00034 0.00094 0.00042 0.00057 0.00117 0.00065 0.00034 0.00095 0.00043 0.00132 0.00138 0.00176 0.00108 0.00114 0.00152 0.00101 0.00107 0.00146 -0.00020 -0.00016 -0.00077 -0.00002 0.00002 -0.00059 0.00002 0.00006 -0.00055 -0.00127 -0.00173 -0.00135 -0.00100 -0.00146 -0.00108 -0.00097 -0.00143 -0.00105 0.00013 0.00070 0.00009 -0.00007 0.00050 -0.00012 -0.00007 0.00050 -0.00011 -0.00057 -0.00075 -0.00015 0.00002 -0.00015 0.00045 -0.00068 -0.00085 -0.00025 0.00053 0.00010 0.00071 -0.00006 -0.00049 0.00012 0.00064 0.00021 0.00082 0.00010 0.00037 0.00038 0.00005 0.00005 -0.00020 0.00026 0.00028 0.00011 0.00051 0.00027 0.00013 0.00053 0.00028 0.00013 0.00020 0.00020 0.00028 0.00021 0.00020 0.00028 0.00028 0.00027 0.00017 0.00019 0.00012 0.00012 0.00019 0.00024 0.00010 0.00010 0.00024 0.00024 0.00017 0.00017 0.00024 0.00005 0.00017 -0.00013 0.00038 -0.00027 -0.00026 0.00020 0.00017 0.00022 -0.00002 -0.00015 -0.00040 0.00029 0.00019 0.00015 0.00001 -0.00020 -0.00043 0.00034 -0.00007 -0.00004 0.00002 -0.00015 -0.00008 0.00032 -0.00009 -0.00005 0.00002 -0.00012 -0.00007 0.00002 0.00001 -0.00031 0.00006 0.00008 0.00007 0.00028 -0.00006 -0.00039 0.00023 -0.00019 0.00017 0.00037 -0.00034 -0.00017 -0.00013 0.00013 0.00015 -0.00007 0.00037 -0.00011 0.00007 -0.00028 0.00001 -0.00004 -0.00009 0.00035 -0.00026 0.00005 0.00000 0.00019 -0.00012 -0.00018 -0.00002 0.00013 -0.00002 0.00020 -0.00019 -0.00011 0.00013 -0.00003 -0.00002 -0.00273 -0.00230 -0.00233 -0.00219 -0.00176 -0.00180 -0.00246 -0.00203 -0.00206 0.00187 0.00168 0.00159 0.00140 0.00121 0.00112 0.00167 0.00148 0.00139 0.00255 0.00228 0.00206 0.00296 0.00269 0.00247 0.00228 0.00201 0.00178 -0.00332 -0.00300 -0.00283 -0.00373 -0.00341 -0.00324 -0.00317 -0.00285 -0.00268 -0.00171 -0.00142 -0.00160 -0.00224 -0.00195 -0.00213 -0.00150 -0.00121 -0.00138 0.00305 0.00261 0.00276 0.00361 0.00318 0.00333 0.00298 0.00255 0.00270 0.00277 0.00229 0.00238 0.00294 0.00245 0.00254 0.00270 0.00222 0.00231 0.00075 0.00077 0.00059 0.00036 0.00038 0.00019 0.00062 0.00064 0.00045 -0.00258 -0.00224 -0.00213 -0.00271 -0.00237 -0.00226 -0.00252 -0.00218 -0.00207 -0.00090 -0.00073 -0.00092 -0.00054 -0.00037 -0.00056 -0.00075 -0.00058 -0.00077 0.00176 0.00179 0.00175 0.00168 0.00172 0.00168 0.00144 0.00147 0.00143 -0.00189 -0.00188 -0.00192 -0.00181 -0.00181 -0.00184 -0.00156 -0.00156 -0.00159 3.86347 3.87231 3.87227 3.89365 3.89356 3.89075 2.92194 2.92195 2.07980 2.92472 2.91278 2.08331 2.92476 2.91280 2.08331 2.91477 2.92415 2.07817 2.91479 2.92413 2.07813 2.93621 2.93623 2.08576 2.10352 2.08609 2.08608 2.10350 2.08665 2.09489 2.09490 2.08666 2.08623 2.08649 2.08649 2.08623 1.92125 1.92125 1.78087 1.97611 1.92736 1.92731 1.96335 1.87414 1.76540 2.03353 1.89027 1.91823 1.96337 1.87416 1.76543 2.03359 1.89019 1.91816 1.89264 1.88263 1.76399 1.99011 1.96184 1.95581 1.89259 1.88270 1.76418 1.99016 1.96161 1.95581 1.85740 1.85746 1.77555 2.03060 1.95883 1.95888 2.06510 1.87128 1.92486 1.83860 1.90793 1.84081 2.06505 1.92488 1.87131 1.90795 1.83858 1.84081 1.99273 1.90539 1.91324 1.89813 1.90191 1.84675 1.99267 1.91327 1.90538 1.90187 1.89823 1.84673 1.99343 1.91891 1.88110 1.88994 1.90924 1.86727 1.99339 1.88110 1.91895 1.90928 1.88991 1.86726 1.46593 -2.74388 -0.74814 -2.65855 -0.58517 1.41057 -0.48720 1.58618 -2.70127 -1.46662 0.74746 2.74322 2.65786 -1.41125 0.58451 0.48648 2.70057 -1.58686 -1.46615 2.72663 0.75598 0.70853 -1.38187 2.93066 2.88073 0.79033 -1.18032 -3.03003 -0.90159 1.11390 1.03373 -3.12103 -1.10554 -1.12414 1.00429 3.01978 1.46650 -0.75564 -2.72629 -0.70828 -2.93043 1.38211 -2.88037 1.18067 -0.78998 3.03094 -1.11304 0.90243 -1.03271 1.10649 3.12197 1.12505 -3.01894 -1.00346 1.23407 -0.89834 -2.90368 -2.95159 1.19918 -0.80616 -0.70111 -2.83353 1.44432 -2.84612 -0.71769 1.31176 1.33393 -2.82083 -0.79137 -0.91959 1.20884 -3.04489 -1.23362 2.90416 0.89881 2.95194 0.80653 -1.19881 0.70163 -1.44377 2.83407 2.84559 -1.31227 0.71720 -1.33444 0.79089 2.82035 0.91879 3.04412 -1.20960 -2.78969 1.34924 -0.67994 1.42786 -0.71639 -2.74557 -0.86190 -3.00615 1.24786 2.78907 0.67931 -1.34987 -1.42852 2.74491 0.71573 0.86122 -1.24853 3.00547 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000222 0.000048 0.008922 0.002135 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.332190e-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 3 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 18 7 8 9 10 11 12 13 14 19 13 15 20 14 16 21 15 17 22 16 18 23 17 18 24 25 26 27 28 29 30 31 32 33 34 35 36 2.0444 2.0489 2.0489 2.0604 2.0604 2.059 1.5461 1.5461 1.1005 1.5474 1.5412 1.1024 1.5474 1.5412 1.1024 1.5423 1.5473 1.0996 1.5423 1.5473 1.0996 1.5536 1.5536 1.1036 1.113 1.1038 1.1038 1.113 1.1041 1.1085 1.1085 1.1041 1.1039 1.104 1.104 1.1039 -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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 1 1 1 13 13 14 2 2 2 13 13 15 3 3 3 14 14 16 4 4 4 15 15 17 5 5 5 16 16 18 6 6 6 17 17 18 7 7 7 8 8 25 7 7 7 9 9 27 8 8 8 10 10 29 9 9 9 11 11 31 10 10 10 12 12 33 11 11 11 12 12 35 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 13 14 19 14 19 19 13 15 20 15 20 20 14 16 21 16 21 21 15 17 22 17 22 22 16 18 23 18 23 23 17 18 24 18 24 24 8 25 26 25 26 26 9 27 28 27 28 28 10 29 30 29 30 30 11 31 32 31 32 32 12 33 34 33 34 34 12 35 36 35 36 36 110.077 110.0699 102.0434 113.2011 110.4451 110.4416 112.48 107.3704 101.1377 116.5135 108.3133 109.9294 112.4762 107.3704 101.1435 116.5161 108.3113 109.9272 108.4205 107.8709 101.0715 114.0235 112.4137 112.0646 108.4186 107.8762 101.0829 114.0266 112.3986 112.0636 106.4201 106.4236 101.7493 116.3413 112.2284 112.2312 118.3054 107.2201 110.3087 105.3309 109.3269 105.4613 118.2974 110.3069 107.2276 109.3253 105.3354 105.4622 114.1787 109.1494 109.6268 108.7508 108.9871 105.8103 114.1744 109.6276 109.1502 108.984 108.7577 105.8096 114.2044 109.9521 107.7895 108.2865 109.3835 106.9877 114.2011 107.7898 109.954 109.3862 108.2857 106.9872 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0|-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 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 D105 D106 D107 1 1 1 14 14 14 19 19 19 1 1 1 13 13 13 19 19 19 2 2 2 15 15 15 20 20 20 2 2 2 13 13 13 20 20 20 3 3 3 16 16 16 21 21 21 3 3 3 14 14 14 21 21 21 4 4 4 17 17 17 22 22 22 4 4 4 15 15 15 22 22 22 5 5 5 18 18 18 23 23 23 5 5 5 16 16 16 23 23 23 6 6 6 18 18 18 24 24 24 6 6 6 17 17 17 24 24 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 8 25 26 8 25 26 8 25 26 9 27 28 9 27 28 9 27 28 7 25 26 7 25 26 7 25 26 10 29 30 10 29 30 10 29 30 7 27 28 7 27 28 7 27 28 11 31 32 11 31 32 11 31 32 8 29 30 8 29 30 8 29 30 12 33 34 12 33 34 12 33 34 9 31 32 9 31 32 9 31 32 12 35 36 12 35 36 12 35 36 10 33 34 10 33 34 10 33 34 11 35 36 11 35 36 11 35 84.1479 -157.081 -42.7316 -152.1981 -33.427 80.9224 -27.7739 90.9973 -154.6533 -84.1381 42.7303 157.084 152.204 -80.9275 33.4261 27.7778 154.6463 -91.0 -84.1507 156.0938 43.1964 40.4262 -79.3294 167.7733 164.9231 45.1676 -67.7298 -173.4176 -51.4859 63.9839 59.4417 -178.6265 -63.1568 -64.2271 57.7046 173.1744 84.1227 -43.2135 -156.1134 -40.453 -167.7891 79.3109 -164.9472 67.7167 -45.1833 173.4858 -63.9222 51.5475 -59.3767 63.2153 178.6851 64.2895 -173.1185 -57.6488 70.5481 -51.6023 -166.5052 -169.2818 68.5678 -46.3351 -40.3258 -162.4762 82.6209 -163.1139 -41.1651 75.1248 76.4081 -161.6431 -45.3533 -52.7239 69.2249 -174.4853 -70.5337 166.524 51.6199 169.2888 46.3466 -68.5576 40.3451 -82.5972 162.4987 163.0916 -75.1456 41.1448 -76.427 45.3358 161.6262 52.6857 174.4485 -69.2611 -159.9382 77.2032 -39.0578 81.714 -41.1445 -157.4056 -49.4653 -172.3239 71.4151 159.9101 39.0295 -77.2318 -81.7441 157.3754 41.114 49.434 -71.4466 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 0 623.5524000000004 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6.255394 2.170451 5.309285 2.166317 3.840085 5.470976 3.552884 5.750552 1.104082 5.108835 2.897832 3.649722 7.095288 2.489892 4.713432 3.085298 3.605655 5.461509 6.259109 4.334059 3.921742 6.704735 5.146403 1.764849 0.000000 7.027381 6.414909 7.641938 2.897060 4.843150 3.200418 5.333415 4.765865 5.917653 2.185924 3.629798 2.169906 5.257739 5.816511 3.513935 4.871646 1.103860 2.746637 4.571233 4.976886 6.368297 2.612784 3.371320 3.104096 4.921375 6.330924 6.882667 5.420914 3.766113 3.799361 4.774049 5.500043 0.000000 6.492193 5.409668 7.748688 3.197945 6.092074 2.837490 5.174800 4.211699 6.300352 2.157965 4.431912 2.184310 5.084147 6.073731 2.705706 5.257187 1.104034 3.536914 4.298315 4.565473 7.000480 3.091175 4.201133 2.629508 5.108353 6.118055 7.102055 5.942508 2.588355 2.817130 4.779795 5.947740 1.774691 0.000000 6.492293 7.749171 5.409815 6.092157 3.198240 2.837408 5.174638 6.300009 4.211634 4.431829 2.157955 2.184350 6.073331 5.083905 5.256881 2.705646 3.536850 1.104031 4.298200 6.999709 4.565450 4.201253 3.091118 2.629801 5.941773 7.101700 6.117846 5.107869 5.947476 4.779408 2.817089 2.588341 3.659977 4.276753 0.000000 7.026914 7.641360 6.415002 4.842777 2.897021 3.200803 5.332744 5.916511 4.765821 3.629028 2.185936 2.169903 5.815475 5.257196 4.870741 3.513941 2.746440 1.103860 4.570663 6.366649 4.977170 3.370170 2.613013 3.104092 5.419615 6.881625 6.330400 4.920652 5.499392 4.773123 3.799445 3.766107 2.395816 3.660084 1.774682 0.000000 0.0941765 0.0925140 0.0619989 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= 221 222 222 222 222 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 9591 NPrTT= 43707 LenC2= 9345 LenP2D= 30442. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 222 RedAO= T EigKep= 1.83D-03 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 222 222 222 222 222 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -547.415314728498 -547.447174656057 -0.031859927559 -547.649564570882 -0.202389914824 -547.668327175128 -0.018762604246 -547.673887085395 -0.005559910267 -547.674095317065 -0.000208231670 -547.674116685226 -0.000021368161 -547.674118234667 -0.000001549442 -547.674118281681 -0.000000047014 -547.674118289917 -0.000000008236 -547.674118290764 -0.000000000847 -547.674118290751 0.000000000013 -547.674118290804 -0.000000000053 -547.674118291 13 4.923188046448e+02 -3.720721053344e+03 1.438838274724e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312082135. IVT= 169582 IEndB= 169582 NGot= 4160749568 MDV= 3854212106 LenX= 3854212106 LenY= 3854162381 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 1.11486976e-04 4.93902649e-01 9.25699623e-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 35 35 35 35 35 35 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.000030975 -0.016761914 -0.018478317 0.014772313 -0.013765146 -0.017019882 -0.014775864 -0.013678996 -0.016968163 0.014643476 0.005552184 0.015982651 -0.014627113 0.005603461 0.016019453 0.000024512 0.012786311 -0.014721956 0.000116765 -0.000551487 0.020646767 -0.005205751 0.005312913 0.009969779 0.005153258 0.005315640 0.009882364 -0.005208394 -0.002353746 -0.012336724 0.005233456 -0.002373932 -0.012321508 -0.000064598 -0.001423130 0.008616132 -0.000887352 0.007132665 -0.002526933 0.000801882 0.007082573 -0.002533120 -0.000935961 -0.003384449 0.002244453 0.000924991 -0.003451552 0.002324795 0.002591865 0.002459261 -0.001119447 -0.002467272 0.002460317 -0.001040511 0.000008227 0.007858178 -0.004952412 0.001828795 0.002000054 0.004646013 -0.001836064 0.002000913 0.004654364 -0.006503520 -0.004446567 0.005139075 0.006485140 -0.004460103 0.005091573 -0.000002011 -0.007041145 -0.003242172 -0.003226391 0.004845754 0.007361674 0.001545276 -0.003644428 -0.000734285 -0.001547175 -0.003609760 -0.000743296 0.003250674 0.004840295 0.007380323 0.003613950 0.001426605 0.000580408 -0.006570463 -0.000436059 -0.005793903 0.006549356 -0.000453599 -0.005830634 -0.003606463 0.001425613 0.000563720 -0.001892302 0.002405314 0.003378308 0.002278806 -0.000554815 -0.003719979 -0.002347623 -0.000528386 -0.003773695 0.001912549 0.002411162 0.003375084 0.020646767 0.007206692 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -547.687433110523 -547.687474821595 -0.000041711073 -547.687474663009 0.000000158586 -547.687475455809 -0.000000792800 -547.687475509670 -0.000000053861 -547.687475517874 -0.000000008204 -547.687475518710 -0.000000000836 -547.687475518781 -0.000000000071 -547.687475518743 0.000000000038 -547.687475519 9 4.915743213175e+02 -3.691920400851e+03 1.424820471119e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312082135. IVT= 169582 IEndB= 169582 NGot= 4160749568 MDV= 3854212106 LenX= 3854212106 LenY= 3854162381 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= 24753 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -10.001470 -10.001156 -10.001149 -9.989705 -9.987112 -9.987106 -9.949197 -9.949183 -9.948593 -9.948592 -9.948138 -9.948125 -0.824635 -0.807148 -0.803118 -0.773896 -0.769840 -0.753638 -0.723592 -0.717052 -0.715020 -0.698514 -0.695473 -0.663981 -0.629393 -0.600433 -0.581239 -0.559665 -0.545566 -0.540842 -0.480806 -0.468966 -0.467266 -0.457477 -0.444686 -0.432502 -0.430717 -0.417555 -0.416747 -0.404111 -0.398019 -0.391412 -0.378408 -0.366601 -0.361633 -0.353587 -0.348656 -0.342747 -0.337498 -0.336429 -0.326390 -0.324826 -0.317395 -0.316416 -0.273347 -0.270440 -0.268222 -0.267720 -0.266099 -0.261782 -0.259768 -0.253250 -0.251920 -0.250511 -0.246195 -0.226424 -0.110860 -0.082719 -0.073459 -0.072803 -0.067978 -0.064548 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1.016374 1.018621 1.037018 1.046037 1.062861 1.091574 1.105869 1.137154 1.137468 1.145797 1.156472 1.164675 1.211461 1.215131 1.245458 1.279675 1.297888 1.326518 1.392114 1.474137 1.541278 6.139007 6.726014 6.936695 7.118440 7.314754 7.382468 22.387308 22.449409 22.451263 22.529035 22.544850 22.574880 22.602207 22.618796 22.621666 22.638058 22.641581 22.655264 15.960593 15.959401 15.960123 15.960149 15.959703 15.960309 15.955646 15.957227 15.956335 15.956386 15.956337 15.957389 1.137019 1.109285 1.117189 0.841203 0.896467 0.757642 0.737212 0.841874 0.765095 1.077751 1.134777 1.451506 1.315513 1.250486 1.379382 1.181360 1.269105 1.141641 0.998976 0.959147 1.001475 0.908570 1.017160 1.053734 1.056608 1.090196 1.087135 1.142060 1.090798 1.055306 1.220008 1.031000 1.082724 1.102618 1.271707 1.264051 1.097196 1.112441 1.078972 1.055946 1.134846 1.018836 0.698763 0.722514 0.718260 0.698086 0.743179 0.754162 0.789548 0.750126 0.730077 0.762558 0.750698 0.833572 1.309976 1.383164 1.335537 1.294201 1.374346 1.412356 0.668555 0.709809 0.337344 0.417385 0.380881 0.329076 0.283948 0.591938 0.535150 0.451644 0.366729 0.297446 0.405310 0.416948 0.596201 0.687830 0.664141 0.566755 0.885743 0.348889 0.668519 0.940896 0.660549 1.144928 0.939391 1.142927 1.217219 1.354000 1.307366 1.256602 1.351833 1.183145 1.505359 1.234433 1.130645 1.050389 1.081612 1.256422 1.316071 1.086487 1.304214 1.318648 1.571542 1.356740 1.443620 1.457404 1.524370 1.587830 1.385249 1.295654 1.426967 1.444576 1.202866 1.492970 1.309919 1.555688 1.467273 1.557996 1.574478 1.878285 1.781494 1.925005 1.894824 1.689517 2.003156 1.554917 1.296995 1.986450 2.067645 1.390339 1.287706 1.586147 1.847295 1.573139 1.645582 1.917871 1.748156 1.211449 1.516541 1.367942 1.300207 1.165595 1.130530 1.973765 1.253439 1.606467 1.228283 1.715878 1.289015 1.334116 1.388815 1.555361 1.430699 1.743908 1.797798 1.624791 1.885391 1.598499 1.794341 1.685701 2.209080 1.923109 2.258204 2.894314 2.657327 2.861121 3.001558 3.012983 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0.00112 0.52818 -0.08903 -0.02306 -0.00846 -0.03341 0.01283 -0.04723 -0.04656 -0.02384 0.02608 0.03117 -0.01822 0.13660 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 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 6 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 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 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 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 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 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|6 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|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 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.21555 0.76778 1.37526 1.10337 1.16648 0.53210 0.32685 0.38584 0.03360 0.02583 0.03082 1.21474 0.76901 1.24712 1.20972 1.19109 0.45593 0.41664 0.39775 0.02705 0.02624 0.02703 1.21474 0.76900 1.24633 1.21067 1.19092 0.45532 0.41736 0.39761 0.02701 0.02628 0.02702 1.21517 0.76696 1.15814 1.32410 1.16326 0.37083 0.52604 0.38502 0.02596 0.02913 0.02735 1.21517 0.76697 1.15910 1.32359 1.16282 0.37166 0.52558 0.38463 0.02599 0.02912 0.02734 1.21557 0.76608 1.36506 1.12770 1.14952 0.55676 0.34620 0.37392 0.02823 0.02305 0.02597 1.17452 0.81403 0.72076 0.76206 0.88897 0.81135 0.82720 0.08197 0.20376 0.13353 1.17454 0.81398 0.71995 0.79525 0.87331 0.80653 0.83989 0.16449 0.09672 0.19630 1.17454 0.81398 0.71995 0.79521 0.87299 0.80693 0.83981 0.16450 0.09672 0.19630 1.17457 0.81395 0.72451 0.77816 0.81225 0.88242 0.81670 0.22487 0.12603 0.17350 1.17457 0.81395 0.72451 0.77816 0.81272 0.88227 0.81641 0.22442 0.12652 0.17335 1.17459 0.81401 0.72563 0.77793 0.88506 0.81239 0.80708 0.08802 0.28567 0.16514 1.17430 0.81416 0.72517 0.62815 0.84653 0.93941 0.87576 0.00342 0.24874 0.12524 1.17430 0.81416 0.72516 0.62819 0.84671 0.93922 0.87577 0.00390 0.24834 0.12527 1.17429 0.81414 0.72571 0.62481 0.93678 0.84529 0.88497 0.22132 0.00468 0.13036 1.17429 0.81414 0.72571 0.62480 0.93649 0.84555 0.88498 0.22086 0.00517 0.13040 1.17431 0.81411 0.72694 0.63339 0.87703 0.88081 0.90463 0.05570 0.10493 0.10218 1.17431 0.81411 0.72694 0.63342 0.87706 0.88083 0.90460 0.05546 0.10513 0.10215 0.51941 0.22020 0.50996 0.17303 0.50996 0.17300 0.52046 0.19083 0.52047 0.19090 0.51460 0.19760 0.50876 0.27054 0.50641 0.19324 0.50641 0.19324 0.50876 0.27049 0.50681 0.20288 0.50962 0.24715 0.50961 0.24712 0.50682 0.20289 0.50836 0.23266 0.50758 0.23872 0.50759 0.23872 0.50835 0.23269 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 Br Br Br Br Br Br C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.036519 0.017700 0.017726 0.008031 0.008017 0.021951 -0.418156 -0.480953 -0.480939 -0.526972 -0.526880 -0.535533 -0.380875 -0.381021 -0.362344 -0.362394 -0.274022 -0.273996 0.260391 0.317011 0.317041 0.288708 0.288633 0.287797 0.220700 0.300348 0.300350 0.220748 0.290307 0.243231 0.243270 0.290286 0.258980 0.253693 0.253694 0.258954 0.00000 3.12595628e-04 5.49070297e-01 8.94405064e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0008 1.3956 2.2734 2.6675 -184.3625 -183.2780 -172.2653 -0.0002 -0.0166 -8.1427 -4.3939 -3.3094 7.7033 -0.0002 -0.0166 -8.1427 0.1564 34.6958 40.8378 -0.0584 33.0285 11.2680 -0.0086 -11.6091 34.2295 0.0406 -6126.1122 -5721.9945 -2020.9652 -0.2285 -0.5454 0.2195 -134.0925 -0.3052 -149.1953 -2010.8226 -1289.2445 -1256.4741 -88.9720 0.0654 -0.0305 0 -547.6874755 5.869E-9 5.211E-5 -3.2667647,-2.4604579,5.7272227,-0.000116,-0.0123394,-6.0538846 C01 [X(C12H18Br6)] 0.0003126 0.5490703 0.8944051 @ 0.000020763 -0.000003403 -0.000073144 0.000012135 -0.000079795 -0.000092681 -0.000032879 -0.000073101 -0.000084978 -0.000000047 0.000037202 0.000033064 0.000001411 0.000036166 0.000032949 -0.000001443 -0.000017602 0.000018880 0.000001362 -0.000160549 0.000110180 0.000048089 -0.000073607 -0.000109300 -0.000049353 -0.000075690 -0.000108432 0.000131234 0.000012377 -0.000031768 -0.000129062 0.000011908 -0.000032454 0.000000035 0.000057960 0.000028380 -0.000024513 0.000064312 0.000039489 0.000018743 0.000058945 0.000028480 0.000055884 0.000000388 0.000050392 -0.000053190 0.000001416 0.000051538 -0.000036594 -0.000046959 -0.000023500 0.000037295 -0.000046829 -0.000023002 -0.000000131 0.000012483 0.000016629 0.000019400 0.000048766 0.000014376 -0.000019340 0.000047882 0.000015348 -0.000043676 -0.000056242 0.000067380 0.000043482 -0.000053729 0.000069816 -0.000000587 -0.000021348 -0.000058718 -0.000043721 0.000041465 0.000055123 -0.000012150 -0.000046316 -0.000022014 0.000012842 -0.000049298 -0.000018623 0.000045758 0.000043326 0.000051902 0.000079676 0.000075714 -0.000027523 -0.000008246 0.000010942 -0.000028242 0.000006923 0.000010685 -0.000028307 -0.000079045 0.000074257 -0.000026636 -0.000011718 0.000066501 0.000076698 0.000057763 0.000012606 -0.000023363 -0.000059060 0.000012633 -0.000024771 0.000011960 0.000066534 0.000076834 623.5524000000004 AuxInfo=1/0/N:13,14,15,16,17,18,7,8,9,10,11,12,1,2,3,4,5,6/E:(1,2,3,4,5,6)(7,8,9,10,11,12)(13,14,15,16,17,18)/rA:36BrBrBrBrBrBrCCCCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2;s3;s4;s5;s6;s7s8;s7s9;s8s10;s9s11;s10s12;s11s12;s7;s8;s9;s10;s11;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2124 CBGUSER 000033121 EM64L-G09RevD.01 2-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C12H18Br6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 623.5524000000004 0 1 AuxInfo=1/0/N:13,14,15,16,17,18,7,8,9,10,11,12,1,2,3,4,5,6/E:(1,2,3,4,5,6)(7,8,9,10,11,12)(13,14,15,16,17,18)/rA:36BrBrBrBrBrBrCCCCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2;s3;s4;s5;s6;s7s8;s7s9;s8s10;s9s11;s10s12;s11s12;s7;s8;s9;s10;s11;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28404.inp" -scrdir="/scratch/" chk=000033121-Freq.chk nprocshared=8 mem=31GB #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 000033121 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 79 79 79 79 79 79 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 78.9183361 78.9183361 78.9183361 78.9183361 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000480 0.000128 0.154205 0.028824 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.840423e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1227.8381468311 222 474 222 66 66 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 36 36 36 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 0 623.5524000000004 AuxInfo=1/0/N:13,14,15,16,17,18,7,8,9,10,11,12,1,2,3,4,5,6/E:(1,2,3,4,5,6)(7,8,9,10,11,12)(13,14,15,16,17,18)/rA:36BrBrBrBrBrBrCCCCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2;s3;s4;s5;s6;s7s8;s7s9;s8s10;s9s11;s10s12;s11s12;s7;s8;s9;s10;s11;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.732021 0.000000 3.730880 7.197190 0.000000 6.851906 5.136757 8.464471 0.000000 6.850754 8.463071 5.137450 6.286563 0.000000 7.264991 7.386236 7.385439 5.786052 5.786286 0.000000 2.044406 3.781526 3.780981 5.158654 5.157148 6.201207 0.000000 3.728259 2.048939 6.414111 3.456344 6.648515 6.323157 2.655894 0.000000 3.727872 6.414594 2.048915 6.650567 3.456013 6.322922 2.655786 5.133367 0.000000 5.240066 4.361705 6.651707 2.060405 5.125165 4.336109 3.564738 2.588699 4.969154 0.000000 5.239336 6.651201 4.361749 5.126028 2.060358 4.336017 3.563897 4.968106 2.588649 3.503754 0.000000 5.693227 5.982611 5.982301 4.370867 4.370799 2.059000 4.319196 4.603303 4.603450 2.603661 2.603607 0.000000 2.956365 3.002881 5.253030 4.253679 5.856966 6.765751 1.546086 1.547428 3.955527 3.180709 4.376687 4.836160 0.000000 2.956236 5.253470 3.002803 5.859050 4.252195 6.765680 1.546080 3.955566 1.547436 4.377716 3.180090 4.836261 2.581504 0.000000 4.324378 2.908455 6.530141 2.938081 6.203651 4.868950 3.115941 1.541231 5.172986 1.542319 4.361029 3.310972 2.626642 4.377453 0.000000 4.324388 6.530892 2.908441 6.205212 2.938012 4.868709 3.116017 5.173081 1.541240 4.361935 1.542325 3.311158 4.377480 2.626692 4.750267 0.000000 6.091323 5.483429 7.004932 2.931898 5.019159 2.908913 4.543838 3.967197 5.412437 1.547289 3.412449 1.553630 4.541551 5.238590 2.591510 4.388550 0.000000 6.091073 7.004870 5.483435 5.019308 2.931942 2.908984 4.543431 5.411750 3.967197 3.412214 1.547275 1.553638 5.237941 4.541234 4.387952 2.591549 2.640004 0.000000 2.515879 3.913722 3.912967 4.872321 4.871094 5.127673 1.100522 2.744387 2.744172 3.005395 3.004543 3.313518 2.188661 2.188611 2.617988 2.617990 3.702747 3.702372 0.000000 4.693991 2.507185 7.325875 3.010736 7.101830 6.964079 3.549636 1.102369 5.917109 2.877767 5.598529 5.260523 2.163733 4.655938 2.179190 6.001950 4.353159 6.027121 3.734216 0.000000 4.693515 7.326363 2.507254 7.104494 3.010745 6.964032 3.549589 5.917247 1.102368 5.599897 2.878163 5.260936 4.656025 2.163713 6.002099 2.179168 6.028205 4.353412 3.734118 6.583940 0.000000 4.966056 4.715525 5.988893 2.514847 4.268351 4.800364 3.052649 2.748414 4.156651 1.099571 2.800316 2.836086 2.770504 3.544799 2.209313 3.725356 2.209388 3.142884 2.675517 3.054304 4.669338 0.000000 4.964279 5.987150 4.715042 4.269487 2.514970 4.800132 3.050825 4.154631 2.748189 2.799961 1.099553 2.835720 3.542879 2.769405 3.723593 2.209117 3.143031 2.209349 2.673616 4.667194 3.055012 1.892753 0.000000 4.789660 5.334317 5.333767 4.802228 4.802089 2.526453 3.695053 4.204200 4.204219 2.819582 2.819348 1.103644 4.398344 4.398409 3.004877 3.005046 2.220157 2.220200 2.608685 5.037749 5.037960 3.051005 3.050084 0.000000 3.901391 3.917119 5.554427 3.779011 5.273204 6.852109 2.155949 2.131696 3.950448 3.000774 4.067940 4.836288 1.113035 2.607978 2.984217 4.375078 4.413770 5.016388 2.709146 2.334770 4.431699 2.323335 3.077248 4.636503 0.000000 2.959855 3.010561 5.563360 5.056857 6.683564 7.835873 2.189414 2.177990 4.511770 4.225005 5.338481 5.926023 1.103846 3.011616 3.543870 5.196820 5.624640 6.297645 3.068789 2.541196 5.146049 3.822735 4.511981 5.433745 1.764198 0.000000 2.959630 5.563738 3.010566 6.685738 5.055425 7.835774 2.189382 4.511812 2.177971 5.339481 4.224463 5.926102 3.011631 1.103841 5.196768 3.543913 6.298268 5.624347 3.068712 5.146037 2.541055 4.513817 3.821773 5.433775 3.109075 3.041408 0.000000 3.901357 5.554786 3.917161 5.275766 3.776887 6.852134 2.156038 3.950557 2.131759 4.069134 3.000072 4.836463 2.608104 1.113025 4.375251 2.984175 5.017263 4.413333 2.709211 4.431622 2.334911 3.079022 2.322570 4.636646 2.154961 3.109126 1.764196 0.000000 5.131833 2.949150 7.546273 2.978155 7.142165 5.037336 4.157688 2.170433 6.255191 2.166220 5.308522 3.839866 3.552828 5.470886 1.104081 5.750453 2.897763 5.108358 3.649500 2.490264 7.095421 3.085329 4.711973 3.605267 3.922006 4.333973 6.258962 5.461777 0.000000 3.774629 3.082215 5.880335 3.927880 6.110002 4.374616 2.854497 2.179892 4.758431 2.172570 4.114405 2.924569 2.912822 4.181152 1.108515 4.217294 2.732398 4.082404 2.093642 3.090957 5.701005 2.692787 3.720109 2.290688 3.477022 3.827971 5.025284 4.427324 1.764852 0.000000 3.775072 5.881812 3.081576 6.111721 3.927837 4.374302 2.855196 4.759249 2.179912 4.115747 2.172538 2.924859 4.181865 2.913346 4.217855 1.108518 4.083163 2.732486 2.094291 5.701638 3.090912 3.722479 2.692384 2.291011 4.427857 5.026019 3.828404 3.477546 5.146696 3.485936 0.000000 5.132255 7.547364 2.949735 7.143458 2.978360 5.037082 4.157937 6.255394 2.170451 5.309285 2.166317 3.840085 5.470976 3.552883 5.750552 1.104083 5.108835 2.897833 3.649722 7.095289 2.489892 4.713432 3.085298 3.605656 5.461508 6.259109 4.334059 3.921743 6.704735 5.146404 1.764849 0.000000 7.027381 6.414909 7.641937 2.897060 4.843150 3.200418 5.333414 4.765865 5.917653 2.185924 3.629798 2.169906 5.257739 5.816511 3.513935 4.871646 1.103860 2.746637 4.571232 4.976886 6.368297 2.612784 3.371321 3.104095 4.921375 6.330924 6.882667 5.420914 3.766112 3.799361 4.774049 5.500043 0.000000 6.492194 5.409668 7.748688 3.197945 6.092075 2.837491 5.174800 4.211699 6.300353 2.157966 4.431913 2.184311 5.084148 6.073731 2.705707 5.257187 1.104035 3.536914 4.298316 4.565473 7.000481 3.091175 4.201133 2.629508 5.108353 6.118056 7.102055 5.942509 2.588355 2.817131 4.779796 5.947741 1.774691 0.000000 6.492293 7.749170 5.409815 6.092157 3.198240 2.837408 5.174638 6.300009 4.211634 4.431829 2.157955 2.184349 6.073332 5.083905 5.256881 2.705646 3.536850 1.104031 4.298199 6.999709 4.565451 4.201253 3.091118 2.629801 5.941773 7.101701 6.117846 5.107870 5.947476 4.779408 2.817089 2.588341 3.659977 4.276753 0.000000 7.026914 7.641360 6.415002 4.842777 2.897022 3.200803 5.332744 5.916511 4.765822 3.629028 2.185936 2.169903 5.815475 5.257196 4.870741 3.513941 2.746439 1.103860 4.570663 6.366649 4.977171 3.370170 2.613014 3.104092 5.419615 6.881625 6.330401 4.920653 5.499392 4.773124 3.799445 3.766107 2.395816 3.660084 1.774682 0.000000 C12H18Br6 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 0 623.5524000000004 AuxInfo=1/0/N:13,14,15,16,17,18,7,8,9,10,11,12,1,2,3,4,5,6/E:(1,2,3,4,5,6)(7,8,9,10,11,12)(13,14,15,16,17,18)/rA:36BrBrBrBrBrBrCCCCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2;s3;s4;s5;s6;s7s8;s7s9;s8s10;s9s11;s10s12;s11s12;s7;s8;s9;s10;s11;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.0941765 0.0925140 0.0619989 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= 9591 NPrTT= 43707 LenC2= 9345 LenP2D= 30442. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 222 RedAO= T EigKep= 1.83D-03 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 222 222 222 222 222 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -547.455708347344 -547.479554391210 -0.023846043866 -547.654286505910 -0.174732114700 -547.679432173230 -0.025145667320 -547.687058065161 -0.007625891931 -547.687289546088 -0.000231480927 -547.687327207872 -0.000037661784 -547.687329208870 -0.000002000998 -547.687329279540 -0.000000070670 -547.687329300371 -0.000000020831 -547.687329301851 -0.000000001480 -547.687329301927 -0.000000000077 -547.687329301911 0.000000000016 -547.687329302 13 4.915741044142e+02 -3.691920770451e+03 1.424821189903e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=312082495. IVT= 169942 IEndB= 169942 NGot= 4160749568 MDV= 3854211746 LenX= 3854211746 LenY= 3854162021 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 4160748982 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=311923319. 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 110 vectors produced by pass 0 Test12= 1.03D-14 1.00D-09 XBig12= 2.86D+02 6.25D+00. AX will form 110 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.03D-14 1.00D-09 XBig12= 4.12D+01 1.18D+00. 108 vectors produced by pass 2 Test12= 1.03D-14 1.00D-09 XBig12= 1.78D-01 5.20D-02. 108 vectors produced by pass 3 Test12= 1.03D-14 1.00D-09 XBig12= 5.24D-05 6.15D-04. 75 vectors produced by pass 4 Test12= 1.03D-14 1.00D-09 XBig12= 5.84D-09 5.75D-06. 3 vectors produced by pass 5 Test12= 1.03D-14 1.00D-09 XBig12= 4.22D-13 5.41D-08. 3 vectors produced by pass 6 Test12= 1.03D-14 1.00D-09 XBig12= 3.36D-16 2.07D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 515 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 228.33 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 231.631 -0.020 241.782 -0.051 18.214 211.586 336.951 -0.178 376.007 -0.296 64.682 391.199 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2823S Tue May 2 22:28:01 2017 -10.00146 -10.00116 -10.00116 -9.98971 -9.98710 -9.98710 -9.94919 -9.94918 -9.94859 -9.94859 -9.94814 -9.94813 -0.82463 -0.80714 -0.80311 -0.77389 -0.76983 -0.75363 -0.72358 -0.71705 -0.71501 -0.69851 -0.69547 -0.66398 -0.62939 -0.60043 -0.58123 -0.55966 -0.54556 -0.54084 -0.48080 -0.46895 -0.46726 -0.45748 -0.44469 -0.43250 -0.43072 -0.41755 -0.41675 -0.40410 -0.39802 -0.39141 -0.37841 -0.36660 -0.36163 -0.35358 -0.34865 -0.34274 -0.33749 -0.33642 -0.32638 -0.32482 -0.31739 -0.31641 -0.27333 -0.27043 -0.26821 -0.26770 -0.26609 -0.26176 -0.25975 -0.25324 -0.25190 -0.25050 -0.24619 -0.22641 -0.11086 -0.08272 -0.07346 -0.07281 -0.06797 -0.06454 -0.01441 -0.00581 0.00570 0.00800 0.01216 0.02830 0.03553 0.03720 0.04196 0.04466 0.04649 0.04725 0.04787 0.05400 0.05564 0.06373 0.06640 0.07157 0.07277 0.07826 0.07904 0.08597 0.09003 0.10167 0.10357 0.10810 0.11578 0.12610 0.12834 0.13412 0.13990 0.14293 0.14411 0.15213 0.15668 0.16384 0.16674 0.17111 0.17565 0.19224 0.19359 0.19593 0.20211 0.21327 0.21997 0.22699 0.23185 0.25188 0.25998 0.27130 0.27960 0.28465 0.29043 0.29628 0.29916 0.32120 0.32376 0.33511 0.33515 0.34868 0.35024 0.35735 0.36035 0.38277 0.38812 0.39144 0.39522 0.39765 0.39917 0.40003 0.40189 0.40944 0.41611 0.42328 0.42339 0.43243 0.43818 0.44144 0.44409 0.45079 0.45777 0.45851 0.46353 0.46586 0.46740 0.47498 0.47966 0.48379 0.48799 0.49739 0.50113 0.51554 0.53656 0.54493 0.55865 0.58733 0.61495 0.64626 0.68021 0.69958 0.70110 0.77990 0.79688 0.86284 0.86633 0.87776 0.91827 0.93228 0.93465 0.97833 0.99199 1.01638 1.01861 1.03701 1.04603 1.06286 1.09159 1.10586 1.13716 1.13747 1.14580 1.15647 1.16468 1.21147 1.21514 1.24546 1.27970 1.29793 1.32653 1.39210 1.47413 1.54127 6.13905 6.72603 6.93674 7.11846 7.31475 7.38252 22.38731 22.44942 22.45126 22.52904 22.54485 22.57488 22.60221 22.61880 22.62167 22.63806 22.64158 22.65526 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 Br Br Br Br Br Br C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.036505 0.017601 0.017628 0.008208 0.008199 0.021991 -0.418158 -0.480741 -0.480745 -0.527552 -0.527508 -0.535417 -0.381052 -0.381210 -0.362032 -0.362013 -0.274148 -0.274135 0.260430 0.316990 0.317018 0.288866 0.288800 0.287810 0.220740 0.300396 0.300400 0.220795 0.290269 0.243168 0.243195 0.290240 0.259000 0.253737 0.253742 0.258980 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 Br Br Br Br Br Br C C C C C C C C C C C C 0.036505 0.017601 0.017628 0.008208 0.008199 0.021991 -0.157729 -0.163752 -0.163727 -0.238686 -0.238708 -0.247607 0.140084 0.139985 0.171405 0.171423 0.238590 0.238587 0.00000 2.23606744e-03 -6.67128265e-01 -8.11099149e-01 2.31630692e+02 -2.02068617e-02 2.41782480e+02 -5.14222259e-02 1.82135536e+01 2.11586389e+02 -8.9996 -6.4245 -4.9899 -4.0069 0.0003 0.0004 0.0004 7.9028 34.9300 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -4.2411 6.4969 34.9256 43.5241 43.8132 58.4534 77.5175 83.4987 87.6009 99.4880 119.0508 126.8559 143.3169 169.4036 176.4525 205.8099 219.1752 277.7381 279.5192 292.7575 321.1514 324.2447 337.2144 346.0807 364.3964 403.2229 420.1047 453.1339 497.3101 549.5609 565.0922 570.5451 582.0557 606.3154 616.0518 704.3554 807.2414 829.7095 848.4748 873.5472 885.9627 900.9188 919.6710 940.2777 950.9447 1000.9914 1035.5641 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