Gaussian 09 GINC-KIMIK2032 CBGUSER 000299682 EM64L-G09RevD.01 19-Apr-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 371.9705999999998 0 1 AuxInfo=1/0/N:7,6,15,9,13,8,14,19,17,11,18,10,12,16,2,1,5,4,3/CRV:3.3,5.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,19.1/rA:35BrBrO1NNCCCCC3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s8;s9s10;s4s10;s11;s12;s13s14;s3s4s5;s5;s1s17;s2s18;s6;s6;s7;s7;s8;s8;s9;s9;s13;s14;s15;s4;s5;s17;s17;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26198.inp" -scrdir="/scratch/" chk=000299682.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 000299682 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 79 79 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 78.9183361 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 3 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 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 (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 4 4 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 12 13 13 14 14 15 17 17 17 18 19 18 19 16 12 16 31 16 17 32 7 8 20 21 9 22 23 10 24 25 11 26 27 11 12 13 14 15 28 15 29 30 18 33 34 19 35 1.9108 1.8886 1.2124 1.4383 1.4158 1.0269 1.4438 1.4763 1.0229 1.531 1.5341 1.1057 1.1076 1.5325 1.1056 1.1078 1.5066 1.1127 1.1105 1.5062 1.1118 1.1095 1.4043 1.4217 1.4069 1.4009 1.3925 1.0874 1.3962 1.0944 1.0899 1.514 1.1241 1.1155 1.3277 1.0923 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 16 16 16 17 7 7 7 8 8 20 6 6 6 9 9 22 6 6 6 10 10 24 7 7 7 11 11 26 8 8 11 9 9 10 4 4 10 11 11 15 12 12 15 13 13 14 3 3 4 5 5 5 18 18 33 1 1 17 2 2 18 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 16 31 31 17 32 32 8 20 21 20 21 21 9 22 23 22 23 23 10 24 25 24 25 25 11 26 27 26 27 27 11 12 12 10 13 13 10 14 14 15 28 28 15 29 29 14 30 30 4 5 5 18 33 34 33 34 34 17 19 19 18 35 35 124.8028 114.7049 119.3548 115.3267 118.476 113.4339 110.3472 110.4366 109.8792 109.9718 109.8925 106.2329 110.214 110.4986 109.9664 110.0629 109.8655 106.1568 113.3674 109.4431 108.6729 108.1264 110.7797 106.1992 113.4889 109.7186 109.4201 108.1959 110.0557 105.66 121.1957 120.3258 118.4312 122.0748 117.6428 120.2707 117.7361 121.2619 120.9985 120.404 119.8512 119.7441 119.4473 120.6417 119.9047 120.4452 120.1132 119.4416 125.533 121.1163 113.3393 111.3215 109.1933 108.4976 109.6019 111.2302 106.8739 110.9422 124.5698 124.4832 124.6963 112.0735 123.23 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 31 31 12 12 31 31 17 17 32 32 16 16 16 32 32 32 8 8 8 20 20 20 21 21 21 7 7 7 20 20 20 21 21 21 6 6 6 22 22 22 23 23 23 6 6 24 24 25 25 7 7 26 26 27 27 8 8 12 12 8 8 11 11 9 9 10 10 4 4 10 10 11 11 28 28 12 12 29 29 5 5 33 33 34 34 1 1 17 17 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 17 17 18 18 18 18 12 12 12 12 16 16 16 16 16 16 16 16 17 17 17 17 17 17 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 18 18 18 18 18 18 19 19 19 19 10 14 10 14 3 5 3 5 3 4 3 4 18 33 34 18 33 34 9 22 23 9 22 23 9 22 23 10 24 25 10 24 25 10 24 25 11 26 27 11 26 27 11 26 27 11 12 11 12 11 12 10 13 10 13 10 13 9 13 9 13 4 14 4 14 15 28 15 28 15 29 15 29 14 30 14 30 13 30 13 30 1 19 1 19 1 19 2 35 2 35 167.8021 -11.5267 -24.5277 156.1434 -5.4026 175.8168 -172.5424 8.677 -48.4263 130.4147 172.3518 -8.8072 -80.4416 40.7029 156.8421 60.8231 -178.0324 -61.8932 -61.8736 176.2603 59.3947 176.3272 54.4611 -62.4046 59.4578 -62.4083 -179.2739 47.7638 -73.0285 171.4033 169.8375 49.0451 -66.5231 -73.5597 165.648 50.0797 46.1808 -74.9806 169.5263 168.3047 47.1432 -68.3499 -75.1475 163.691 48.198 -19.1496 163.3916 102.3833 -75.0755 -141.6283 40.9129 -17.7496 163.4964 104.2625 -74.4915 -140.7462 40.4997 3.9211 -177.3569 -178.5732 0.1489 -2.269 177.0617 -179.7972 -0.4665 179.1405 -1.1593 0.363 -179.9369 179.5778 0.4929 0.2709 -178.8141 -0.5682 179.4485 179.7313 -0.2519 0.2503 -179.7664 179.3421 -0.6745 18.81 -161.9534 -102.0953 77.1413 139.9415 -40.8219 -0.1875 179.6412 -179.3217 0.5071 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 200 210 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 35 35 35 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= 10440 NPrTT= 51777 LenC2= 9398 LenP2D= 30277. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 224 RedAO= T EigKep= 4.62D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 200 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00293 0.00338 0.00479 0.00641 0.00746 0.00856 0.01075 0.01171 0.01287 0.01306 0.01545 0.01750 0.01832 0.01987 0.02074 0.02095 0.02126 0.02136 0.02167 0.02727 0.03054 0.03099 0.03507 0.04060 0.04316 0.04930 0.05073 0.05316 0.05521 0.05767 0.06051 0.06554 0.07198 0.07776 0.08010 0.09319 0.09485 0.09557 0.09902 0.11576 0.12084 0.13273 0.15876 0.15946 0.15982 0.16000 0.16014 0.16085 0.17925 0.18455 0.19083 0.19463 0.21175 0.22095 0.22490 0.22666 0.23230 0.23525 0.24283 0.24868 0.24997 0.25474 0.26398 0.27685 0.28058 0.28363 0.28428 0.31004 0.31311 0.31870 0.32116 0.32287 0.32402 0.32556 0.32656 0.32836 0.32860 0.32947 0.33065 0.33088 0.34211 0.34548 0.34833 0.35104 0.37081 0.37358 0.40142 0.40433 0.41041 0.42348 0.43155 0.43404 0.44344 0.44967 0.46134 0.46572 0.59696 0.62418 0.85513 RFO step: Lambda=-3.18879252D-08. 1 2 0.00076102 0.00000036 0.00000026 0.00000016 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 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 3.68973 3.65529 2.39460 2.69761 2.64542 1.92884 2.65750 2.76203 1.92901 2.91327 2.92249 2.09052 2.09429 2.91392 2.09046 2.09466 2.89311 2.10345 2.10174 2.88780 2.09850 2.09122 2.68469 2.70990 2.67894 2.67719 2.66114 2.07259 2.66406 2.06147 2.07048 2.87482 2.09083 2.09576 2.56051 2.06854 2.23865 2.00837 2.03570 2.09918 2.11990 2.06352 1.93393 1.93863 1.89887 1.91010 1.91206 1.86898 1.90833 1.92928 1.91185 1.92238 1.91987 1.87190 1.98935 1.89574 1.88193 1.90738 1.92456 1.86025 1.97180 1.89795 1.92921 1.90482 1.90424 1.85181 2.11681 2.09156 2.07460 2.11926 2.07380 2.09012 2.04541 2.12659 2.11118 2.10566 2.07971 2.09779 2.07907 2.08362 2.12042 2.10535 2.09714 2.08060 2.18970 2.12079 1.97269 1.97721 1.84663 1.94247 1.93161 1.88696 1.87675 2.00523 2.14210 2.13577 2.21362 1.95682 2.11272 3.14128 0.00470 0.03402 -3.10256 -0.04995 3.09030 3.05685 -0.08609 -0.08923 3.05365 3.08968 -0.05062 -2.18402 -0.06490 1.96853 0.92144 3.04056 -1.20920 -1.10205 3.06202 1.00301 3.05409 0.93497 -1.12404 1.00107 -1.11805 3.10612 0.75807 -1.37284 2.90089 2.90174 0.77083 -1.23862 -1.33719 2.81508 0.80563 0.88108 -1.23648 3.02047 3.00437 0.88681 -1.13943 -1.21908 2.94655 0.92031 -0.20875 2.95520 1.91575 -1.20349 -2.32810 0.83584 -0.34265 2.79757 1.77102 -1.37194 -2.49591 0.64431 -0.00304 3.13993 3.11641 -0.02380 0.01216 -3.13440 -3.10762 0.02900 -3.13788 -0.00303 0.00237 3.13722 3.12411 -0.00417 -0.01228 -3.14056 0.01484 3.14158 -3.11994 0.00680 -0.00978 -3.13666 3.11821 -0.00867 1.04105 -2.11457 -1.02961 2.09796 -3.08083 0.04674 0.02080 -3.13006 -3.10567 0.02665 -0.00001 0.00002 -0.00006 0.00000 0.00000 -0.00001 0.00004 -0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00003 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00001 0.00002 -0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00008 -0.00008 -0.00001 0.00003 -0.00002 0.00001 -0.00014 0.00002 -0.00001 0.00003 0.00001 0.00000 0.00000 0.00000 0.00002 0.00002 0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00002 0.00003 0.00001 -0.00001 0.00002 0.00001 0.00001 0.00000 0.00001 0.00005 0.00000 -0.00001 -0.00005 0.00000 -0.00006 0.00003 0.00002 0.00009 -0.00011 0.00006 0.00001 0.00001 0.00000 -0.00002 0.00002 -0.00003 0.00002 0.00000 0.00000 0.00001 -0.00002 -0.00002 0.00002 -0.00006 0.00009 0.00005 -0.00012 0.00002 -0.00005 0.00001 -0.00001 0.00006 0.00000 -0.00001 0.00005 -0.00007 0.00001 -0.00003 0.00004 -0.00001 -0.00003 0.00003 0.00000 0.00000 0.00002 -0.00002 -0.00002 -0.00001 0.00003 0.00001 -0.00002 0.00001 0.00002 0.00004 -0.00006 0.00001 0.00003 0.00005 -0.00015 0.00006 0.00000 -0.00017 0.00011 0.00006 -0.00008 0.00002 0.00006 0.00029 0.00029 0.00044 0.00044 0.00030 0.00043 0.00016 0.00028 0.00037 0.00025 -0.00067 -0.00080 0.00044 0.00027 0.00032 0.00145 0.00128 0.00133 0.00003 0.00000 0.00002 0.00004 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-0.00001 0.00011 0.00008 0.00028 0.00033 0.00053 0.00039 0.00055 0.00014 0.00030 0.00064 0.00049 -0.00095 -0.00111 0.00022 0.00009 0.00011 0.00175 0.00162 0.00165 0.00007 0.00008 0.00008 0.00008 0.00009 0.00009 0.00014 0.00015 0.00014 -0.00056 -0.00060 -0.00064 -0.00057 -0.00061 -0.00065 -0.00060 -0.00064 -0.00068 0.00033 0.00029 0.00029 0.00032 0.00027 0.00027 0.00030 0.00026 0.00025 0.00064 0.00056 0.00065 0.00057 0.00060 0.00052 -0.00023 -0.00032 -0.00022 -0.00031 -0.00018 -0.00027 -0.00025 -0.00016 -0.00017 -0.00008 0.00038 0.00018 0.00030 0.00010 0.00009 0.00010 0.00000 0.00001 -0.00026 -0.00041 -0.00005 -0.00020 0.00006 0.00001 0.00005 0.00001 -0.00003 0.00001 0.00012 0.00017 -0.00023 -0.00013 -0.00017 -0.00007 -0.00008 0.00002 0.00003 -0.00018 -0.00007 -0.00029 3.68966 3.65537 2.39448 2.69762 2.64547 1.92883 2.65760 2.76185 1.92904 2.91325 2.92252 2.09053 2.09429 2.91392 2.09046 2.09467 2.89314 2.10346 2.10172 2.88780 2.09849 2.09123 2.68467 2.70995 2.67895 2.67718 2.66114 2.07260 2.66408 2.06147 2.07049 2.87493 2.09082 2.09577 2.56047 2.06854 2.23857 2.00842 2.03572 2.09929 2.11970 2.06366 1.93397 1.93862 1.89887 1.91008 1.91209 1.86894 1.90835 1.92926 1.91188 1.92238 1.91985 1.87190 1.98940 1.89570 1.88202 1.90741 1.92442 1.86027 1.97173 1.89796 1.92920 1.90489 1.90425 1.85181 2.11688 2.09147 2.07462 2.11920 2.07387 2.09011 2.04540 2.12660 2.11117 2.10566 2.07973 2.09777 2.07907 2.08363 2.12041 2.10536 2.09713 2.08061 2.18973 2.12082 1.97264 1.97725 1.84664 1.94256 1.93148 1.88696 1.87673 2.00518 2.14220 2.13572 2.21352 1.95681 2.11283 3.14135 0.00498 0.03435 -3.10202 -0.04955 3.09085 3.05699 -0.08579 -0.08859 3.05413 3.08873 -0.05173 -2.18380 -0.06481 1.96864 0.92319 3.04218 -1.20755 -1.10197 3.06210 1.00309 3.05417 0.93506 -1.12395 1.00121 -1.11791 3.10627 0.75751 -1.37345 2.90025 2.90118 0.77022 -1.23927 -1.33779 2.81444 0.80494 0.88141 -1.23619 3.02076 3.00469 0.88708 -1.13916 -1.21878 2.94680 0.92056 -0.20810 2.95576 1.91640 -1.20292 -2.32750 0.83636 -0.34288 2.79725 1.77080 -1.37226 -2.49609 0.64404 -0.00329 3.13978 3.11624 -0.02387 0.01255 -3.13422 -3.10732 0.02910 -3.13779 -0.00293 0.00237 3.13723 3.12385 -0.00458 -0.01232 -3.14075 0.01490 -3.14159 -3.11989 0.00681 -0.00981 -3.13665 3.11833 -0.00851 1.04081 -2.11470 -1.02978 2.09789 -3.08091 0.04676 0.02083 -3.13024 -3.10574 0.02637 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000065 0.000009 0.003881 0.000761 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.135761e-08 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 4 4 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 12 13 13 14 14 15 17 17 17 18 19 18 19 16 12 16 31 16 17 32 7 8 20 21 9 22 23 10 24 25 11 26 27 11 12 13 14 15 28 15 29 30 18 33 34 19 35 1.9525 1.9343 1.2672 1.4275 1.3999 1.0207 1.4063 1.4616 1.0208 1.5416 1.5465 1.1063 1.1083 1.542 1.1062 1.1084 1.531 1.1131 1.1122 1.5282 1.1105 1.1066 1.4207 1.434 1.4176 1.4167 1.4082 1.0968 1.4098 1.0909 1.0957 1.5213 1.1064 1.109 1.355 1.0946 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 12 12 16 16 16 17 7 7 7 8 8 20 6 6 6 9 9 22 6 6 6 10 10 24 7 7 7 11 11 26 8 8 11 9 9 10 4 4 10 11 11 15 12 12 15 13 13 14 3 3 4 5 5 5 18 18 33 1 1 17 2 2 18 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 16 31 31 17 32 32 8 20 21 20 21 21 9 22 23 22 23 23 10 24 25 24 25 25 11 26 27 26 27 27 11 12 12 10 13 13 10 14 14 15 28 28 15 29 29 14 30 30 4 5 5 18 33 34 33 34 34 17 19 19 18 35 35 128.2653 115.071 116.6368 120.2742 121.4612 118.2312 110.8062 111.0751 108.7974 109.4406 109.5527 107.0845 109.3395 110.5396 109.5411 110.1443 110.0005 107.2521 113.9811 108.618 107.8268 109.2848 110.2692 106.5847 112.9759 108.7448 110.5356 109.1384 109.105 106.101 121.2846 119.8373 118.866 121.4246 118.8203 119.7551 117.1932 121.8444 120.9618 120.6455 119.1589 120.1945 119.122 119.3825 121.491 120.6276 120.1575 119.2096 125.4608 121.5124 113.0267 113.2861 105.8043 111.2951 110.6729 108.1146 107.5297 114.8911 122.7334 122.3704 126.831 112.1174 121.0498 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 16 31 31 12 12 31 31 17 17 32 32 16 16 16 32 32 32 8 8 8 20 20 20 21 21 21 7 7 7 20 20 20 21 21 21 6 6 6 22 22 22 23 23 23 6 6 24 24 25 25 7 7 26 26 27 27 8 8 12 12 8 8 11 11 9 9 10 10 4 4 10 10 11 11 28 28 12 12 29 29 5 5 33 33 34 34 1 1 17 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 17 17 18 18 18 12 12 12 12 16 16 16 16 16 16 16 16 17 17 17 17 17 17 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 18 18 18 18 18 18 19 19 19 10 14 10 14 3 5 3 5 3 4 3 4 18 33 34 18 33 34 9 22 23 9 22 23 9 22 23 10 24 25 10 24 25 10 24 25 11 26 27 11 26 27 11 26 27 11 12 11 12 11 12 10 13 10 13 10 13 9 13 9 13 4 14 4 14 15 28 15 28 15 29 15 29 14 30 14 30 13 30 13 30 1 19 1 19 1 19 2 35 2 179.9819 0.2693 1.9492 -177.7634 -2.8618 177.061 175.1446 -4.9326 -5.1127 174.9611 177.0257 -2.9006 -125.1352 -3.7185 112.7882 52.7945 174.2113 -69.282 -63.1427 175.4408 57.4682 174.9864 53.5698 -64.4027 57.3569 -64.0597 177.9678 43.4342 -78.6582 166.2087 166.2577 44.1653 -70.9678 -76.6154 161.2922 46.1591 50.4822 -70.845 173.0602 172.1376 50.8103 -65.2845 -69.848 168.8248 52.73 -11.9603 169.3203 109.7644 -68.955 -133.3905 47.8901 -19.6325 160.2891 101.4719 -78.6066 -143.0051 36.9164 -0.1743 179.9049 178.5573 -1.3635 0.6969 -179.5879 -178.0534 1.6618 -179.7872 -0.1734 0.1357 179.7494 178.9985 -0.2388 -0.7033 -179.9406 0.8504 -180.0006 -178.7594 0.3897 -0.5604 -179.7174 178.6602 -0.4968 59.6475 -121.1559 -58.9924 120.2041 -176.5186 2.678 1.1916 -179.3392 -177.9419 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 371.9705999999998 AuxInfo=1/0/N:7,6,15,9,13,8,14,19,17,11,18,10,12,16,2,1,5,4,3/CRV:3.3,5.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,19.1/rA:35BrBrO1NNCCCCC3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s8;s9s10;s4s10;s11;s12;s13s14;s3s4s5;s5;s1s17;s2s18;s6;s6;s7;s7;s8;s8;s9;s9;s13;s14;s15;s4;s5;s17;s17;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.487031 0.000000 3.631891 6.305289 0.000000 2.819411 6.236868 2.338732 0.000000 2.811267 5.292128 2.316013 2.389326 0.000000 5.362295 8.412727 6.576983 4.339998 6.373445 0.000000 6.104015 9.056468 7.157987 5.146696 7.359545 1.531023 0.000000 3.969043 7.218453 5.090338 2.852315 4.907117 1.534086 2.516106 0.000000 6.478003 9.639662 6.733190 4.995031 7.362412 2.512741 1.532467 2.985847 0.000000 4.279558 7.680704 4.332508 2.448065 4.820435 2.540963 2.898467 1.506558 2.547042 0.000000 5.518572 8.820051 5.280905 3.729029 6.116679 2.882600 2.541097 2.536463 1.506226 1.404347 0.000000 3.794149 7.224475 2.949494 1.438272 3.763514 3.850472 4.312449 2.540425 3.831805 1.421670 2.427845 0.000000 6.207739 9.462636 5.201773 4.228590 6.517905 4.282132 3.815640 3.826228 2.492855 2.437903 1.406874 2.790617 0.000000 4.745667 7.997818 2.825461 2.474382 4.397778 4.985600 5.165613 3.832059 4.316783 2.456679 2.812015 1.400940 2.420483 0.000000 5.877678 9.087504 4.145436 3.742921 5.787935 5.149511 4.956291 4.325156 3.784940 2.819545 2.429239 2.415641 1.392476 1.396222 0.000000 2.867070 5.857860 1.212420 1.415800 1.443840 5.745189 6.520938 4.241012 6.302285 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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 0 371.9705999999998 AuxInfo=1/0/N:7,6,15,9,13,8,14,19,17,11,18,10,12,16,2,1,5,4,3/CRV:3.3,5.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,19.1/rA:35BrBrO1NNCCCCC3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s8;s9s10;s4s10;s11;s12;s13s14;s3s4s5;s5;s1s17;s2s18;s6;s6;s7;s7;s8;s8;s9;s9;s13;s14;s15;s4;s5;s17;s17;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.571672 0.000000 4.281329 6.954625 0.000000 4.778942 7.404885 2.371428 0.000000 3.326848 5.290881 2.333709 2.340400 0.000000 8.278965 10.583558 6.686216 4.374981 6.278516 0.000000 8.953419 11.574133 7.288203 5.135275 7.248950 1.541638 0.000000 6.835896 9.257227 5.183965 2.848739 4.783966 1.546515 2.542068 0.000000 9.201257 12.026688 6.882411 5.014160 7.309357 2.515713 1.541978 3.012442 0.000000 6.849523 9.620204 4.430607 2.442378 4.750215 2.580733 2.912801 1.530969 2.572436 0.000000 8.051715 10.971203 5.414168 3.742070 6.080983 2.916884 2.559800 2.573149 1.528161 1.420675 0.000000 5.911445 8.767241 3.020885 1.427516 3.722967 3.905464 4.330115 2.566107 3.875343 1.434018 2.458000 0.000000 8.410493 11.499229 5.336207 4.243440 6.519447 4.329090 3.846228 3.868979 2.536457 2.455008 1.417633 2.816794 0.000000 6.410587 9.434875 2.908891 2.485746 4.423397 5.053741 5.199451 3.875473 4.376623 2.480693 2.849090 1.416709 2.448115 0.000000 7.683340 10.804264 4.262043 3.759019 5.820385 5.210007 4.992332 4.371380 3.841039 2.840591 2.455179 2.436894 1.408214 1.409758 0.000000 3.966476 6.513557 1.267168 1.399897 1.406286 5.757043 6.527304 4.227222 6.348214 3.786865 4.993121 2.544153 5.249609 3.043746 4.450197 0.000000 2.937188 4.371041 2.813289 3.705821 1.461601 7.738138 8.691538 6.241903 8.714856 6.145601 7.431500 5.010154 7.735518 5.470281 6.878293 2.487240 0.000000 1.952521 2.952903 4.011171 4.662415 2.491709 8.396143 9.328317 6.933077 9.533576 7.018393 8.334923 5.999512 8.731698 6.557638 7.946870 3.614531 1.521290 0.000000 2.917082 1.934294 5.253410 5.823977 3.560875 9.324018 10.360318 7.925865 10.659875 8.160246 9.516841 7.207941 9.982509 7.828675 9.228100 4.823225 2.521395 1.354962 0.000000 8.398843 10.466113 7.317027 4.951203 6.588281 1.106258 2.197040 2.180449 3.489662 3.509408 3.975596 4.730004 5.393122 5.975803 6.237559 6.277705 8.021261 8.524743 9.346871 0.000000 8.955341 11.124910 6.983245 4.745691 6.623962 1.108250 2.169312 2.183379 2.715883 2.969994 3.168316 4.232440 4.481546 5.291227 5.378411 6.091713 8.075717 8.869918 9.758376 1.781119 0.000000 9.970124 12.497587 8.377844 6.201223 8.272936 2.190222 1.106223 3.506366 2.185478 3.981987 3.507217 5.410211 4.694618 6.247486 5.937643 7.598305 9.723396 10.337258 11.326648 2.507226 2.540221 0.000000 8.478836 11.212645 7.230672 5.135149 7.175220 2.179093 1.108446 2.759898 2.185300 3.119972 2.897065 4.407436 4.087685 5.272829 5.131044 6.478081 8.576411 9.068504 10.124187 2.561642 3.087555 1.783171 0.000000 6.167052 8.644254 5.213336 2.925887 4.612602 2.174824 2.931134 1.113100 3.645065 2.169902 3.223478 2.921551 4.444972 4.243511 4.850331 4.199853 6.022574 6.488906 7.477968 2.403223 3.075019 3.878067 2.723702 0.000000 6.675947 8.770567 4.983613 2.662895 4.262017 2.163752 3.476897 1.112193 3.900411 2.181880 3.368486 2.794805 4.552943 4.157445 4.861587 3.917031 5.711792 6.472449 7.360871 2.564144 2.403753 4.325031 3.813596 1.784009 0.000000 9.978398 12.672890 7.382204 5.543730 7.807081 2.832495 2.170571 3.537567 1.110477 3.163628 2.163597 4.414824 2.960116 4.856879 4.254148 6.860051 9.216849 10.138486 11.224857 3.802003 2.580031 2.449837 3.086892 4.366769 4.208344 0.000000 9.752024 12.739360 7.485422 5.784069 8.100011 3.484224 2.190774 3.966995 1.106628 3.392723 2.160301 4.560984 2.680209 4.832394 4.054926 7.065160 9.467685 10.246452 11.420950 4.351845 3.763554 2.567857 2.486836 4.430588 4.927789 1.771836 0.000000 9.427124 12.570136 6.348604 5.339927 7.612378 4.938390 4.185315 4.745215 2.715561 3.444007 2.174326 3.913478 1.096767 3.441140 2.177043 6.329412 8.812219 9.806574 11.067199 5.998054 5.025138 4.846569 4.458855 5.327218 5.483345 2.983293 2.478796 0.000000 6.002494 8.996327 2.168810 2.717785 4.128301 6.022798 6.253744 4.736534 5.467364 3.462352 3.939779 2.171085 3.444036 1.090882 2.187261 2.731188 4.935470 6.076166 7.354461 6.892034 6.254976 7.314627 6.279288 5.007512 4.873932 5.930033 5.900520 4.352375 0.000000 8.248543 11.419042 4.681924 4.647250 6.523934 6.273334 5.964345 5.467015 4.711672 3.936241 3.447456 3.427952 2.175722 2.166891 1.095651 5.121679 7.437474 8.534656 9.831046 7.312590 6.402298 6.858966 6.086053 5.924475 5.935279 5.052017 4.759501 2.510258 2.514430 0.000000 4.808642 7.179558 3.239772 1.020696 2.439483 3.859547 4.820382 2.347039 4.997703 2.540000 3.954416 2.077126 4.745002 3.365377 4.513305 2.069481 3.895322 4.659041 5.700389 4.252507 4.294222 5.834459 4.811733 2.288285 1.991450 5.528086 5.849057 5.821302 3.721017 5.482300 0.000000 3.617456 5.221940 3.251331 2.522038 1.020790 5.824359 6.925572 4.412692 7.180977 4.704647 6.105418 3.943501 6.751628 4.902297 6.245980 2.125584 2.142382 2.779044 3.622604 5.989141 6.181093 7.892012 6.866955 4.185771 3.780112 7.661640 8.035649 7.846676 4.804207 7.059984 2.188529 0.000000 3.129322 4.984063 2.270034 3.856628 2.059443 8.141314 8.957089 6.609402 8.811075 6.257553 7.428888 4.974186 7.530487 5.145762 6.519705 2.477541 1.106419 2.174149 3.244798 8.543315 8.478926 10.026143 8.825086 6.433017 6.193201 9.329368 9.483718 8.569941 4.431569 6.937107 4.303613 2.981776 0.000000 3.898692 4.525637 3.477674 4.344548 2.131569 8.222289 9.288177 6.782346 9.300781 6.743999 8.037151 5.640767 8.353781 6.100692 7.497558 3.183852 1.109027 2.143222 2.593623 8.488470 8.436658 10.287864 9.276840 6.679470 6.106133 9.697690 10.119252 9.428185 5.556132 8.042147 4.482946 2.593944 1.786975 0.000000 3.938283 2.556183 5.563838 6.152871 3.828217 9.613101 10.746980 8.247425 11.017669 8.503867 9.874108 7.550498 10.345575 8.172616 9.581969 5.137035 2.756135 2.136381 1.094626 9.642200 9.935161 11.693774 10.614248 7.918993 7.560583 11.489824 11.841036 11.436813 7.685324 10.181502 6.022781 3.849819 3.528359 2.359984 0.000000 0.5541942 0.0745964 0.0708453 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= 219 219 219 219 219 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 10440 NPrTT= 51777 LenC2= 9166 LenP2D= 29228. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 224 RedAO= T EigKep= 5.00D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 218 219 219 219 219 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 1 1 -753.182163478243 -753.124431833205 0.057731645038 -753.430194166381 -0.305762333177 -753.461530433608 -0.031336267227 -753.567849131026 -0.106318697417 -753.569702315291 -0.001853184265 -753.570309010395 -0.000606695104 -753.570402246811 -0.000093236416 -753.570407891726 -0.000005644915 -753.570408452294 -0.000000560568 -753.570408481250 -0.000000028956 -753.570408486099 -0.000000004849 -753.570408487295 -0.000000001196 -753.570408487338 -0.000000000043 -753.570408487370 -0.000000000032 -753.570408487 15 7.328489312012e+02 -4.395521062336e+03 1.583225853291e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399636. IVT= 171836 IEndB= 171836 NGot= 939524096 MDV= 621819661 LenX= 621819661 LenY= 621769044 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -1.63486954e-01 -1.36383863e+00 5.16916561e-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 35 35 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.001116365 -0.018665674 -0.038441428 0.003809370 -0.009401749 -0.018978469 0.012685334 0.065500512 -0.012641592 -0.013355089 0.015135644 0.021921500 -0.000336243 0.009721742 -0.000454799 0.000607232 -0.007155669 0.001021249 -0.005120250 -0.003377239 -0.004147524 0.005158971 -0.006835510 -0.000173646 -0.010397226 -0.002893902 -0.003967156 0.003252768 0.002640405 0.002197658 -0.006352061 0.003469496 -0.001718618 0.012572841 -0.008016843 0.004585398 -0.003124611 0.001037687 -0.001399463 0.008976554 0.012539728 0.005776252 -0.001587732 0.009014963 0.000660896 -0.012503627 -0.072052652 0.019819695 0.004559196 0.014876921 0.022222599 -0.006997307 0.002448422 0.010095997 0.019766019 -0.001452377 -0.003105374 0.001097904 -0.000481586 -0.000341139 -0.000988665 0.001514032 0.000342825 -0.000759441 -0.000345121 0.000282965 0.001922615 0.000095706 0.000315248 0.000276884 -0.002106812 0.000894248 -0.000797038 -0.002663923 -0.000218075 -0.000019900 -0.001526864 -0.000966626 0.000751808 0.000519719 0.001809655 -0.005751011 0.001290964 -0.002398155 -0.001997030 -0.003279191 -0.001297230 -0.000193551 0.003894190 0.000439900 0.005364315 0.004471838 -0.004393613 -0.002417682 -0.000487079 0.001165368 -0.006134728 -0.010330779 0.003933836 -0.002931761 0.001748014 -0.006083550 -0.000153222 0.001152986 0.003241169 0.072052652 0.012467443 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -753.616529881816 -753.616550986352 -0.000021104537 -753.616550776818 0.000000209535 -753.616551109569 -0.000000332751 -753.616551123931 -0.000000014362 -753.616551128296 -0.000000004365 -753.616551128542 -0.000000000246 -753.616551128535 0.000000000007 -753.616551128527 0.000000000008 -753.616551129 9 7.321496715754e+02 -4.287702269809e+03 1.529680557525e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399636. IVT= 171836 IEndB= 171836 NGot= 939524096 MDV= 621819661 LenX= 621819661 LenY= 621769044 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 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 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-0.80276 0.86296 -0.20655 -0.29563 -0.78313 -0.04179 -0.01195 -0.08851 -0.14490 -0.08775 -0.03497 -0.10652 -0.11249 0.00517 0.27826 -0.07306 0.32798 -0.00743 0.04762 -0.24883 0.15620 0.05139 -0.16047 -0.06881 -0.00927 0.09099 0.04339 -0.46362 -0.41395 -0.18786 0.05176 -0.01952 0.36359 -0.27580 -0.12692 1.04795 1.01472 1.98915 0.38370 0.15091 -0.05020 -0.71945 0.21487 -0.32012 -0.06296 0.47280 0.28933 0.46150 -0.47085 0.50174 0.34726 -0.02192 1.36322 0.34726 -0.45109 0.80170 -0.86194 0.03886 -0.46835 0.15510 0.50151 -0.81229 -1.26429 -0.79333 0.18245 -1.70332 0.56656 0.91724 -0.68867 0.04646 -1.62321 1.06195 0.21063 -0.88936 0.63477 -0.04331 -0.19565 -0.06394 -0.13696 0.10526 -0.39185 1.05336 -0.03620 -0.02486 0.00434 -0.00213 -0.03754 0.00031 -0.00027 -0.00219 0.07839 -0.00167 -0.00152 -0.00125 -0.00190 -0.00355 0.00860 -0.01190 0.00956 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 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 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 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 1.21565 0.79160 1.34299 1.33302 0.98007 0.50464 0.51622 0.20394 0.02186 0.02031 0.01944 1.21495 0.78183 1.16161 1.29263 1.19806 0.37012 0.48983 0.37193 0.01094 0.01438 0.01398 1.13250 0.85922 0.97028 0.86166 1.28108 1.02414 1.08265 0.43895 0.23075 0.40939 1.15908 0.83119 0.81629 0.74953 0.96443 0.98866 1.18131 0.14236 0.18513 0.48335 1.15911 0.83124 0.81723 0.71193 0.93832 0.96166 1.22105 0.12305 0.14592 0.50984 1.17429 0.81423 0.72141 0.63785 0.85508 0.89516 0.90575 0.06961 0.17633 0.17970 1.17429 0.81427 0.72209 0.63090 0.89636 0.87005 0.89233 0.15663 0.09658 0.15826 1.17425 0.81417 0.71816 0.67460 0.89110 0.86974 0.91288 0.18676 0.10601 0.19196 1.17425 0.81419 0.72185 0.65703 0.88483 0.88166 0.91066 0.16009 0.12740 0.20676 1.17431 0.81382 0.74172 0.46167 0.90933 0.88149 0.81115 -0.04684 -0.03742 0.22784 1.17439 0.81385 0.75327 0.42941 0.89506 0.91869 0.76791 -0.16135 -0.13549 0.19981 1.17438 0.81395 0.76117 0.34791 0.81673 0.93631 0.82017 -0.06723 -0.12407 0.19976 1.17435 0.81406 0.74813 0.55274 0.92709 0.91274 0.78615 0.19897 0.06033 0.25740 1.17432 0.81407 0.74917 0.56328 0.95328 0.90292 0.77931 0.09256 0.10371 0.24207 1.17440 0.81410 0.75289 0.54069 0.91348 0.93714 0.75818 -0.03229 0.14345 0.23780 1.17447 0.81440 0.79194 0.11384 0.84950 0.86120 0.78449 0.11071 0.03579 0.14548 1.17427 0.81423 0.73072 0.67437 0.78300 0.97195 0.89866 0.06656 0.21136 0.11550 1.17462 0.81398 0.75768 0.50541 0.88977 0.84055 0.76684 0.03705 0.15062 -0.06760 1.17450 0.81417 0.74142 0.76177 0.83981 0.84195 0.86990 0.11076 0.21889 0.18831 0.51522 0.27361 0.51355 0.27784 0.51491 0.27524 0.51297 0.28056 0.51063 0.26579 0.51358 0.28500 0.51102 0.27172 0.51371 0.26100 0.51673 0.25150 0.50603 0.18709 0.51633 0.25921 0.49971 0.18957 0.49673 0.20861 0.49724 0.20950 0.51088 0.25206 0.50471 0.22591 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 Br Br O N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H 0.050266 0.079738 -0.290634 -0.501332 -0.419339 -0.429399 -0.411751 -0.539635 -0.538728 0.062935 0.344460 0.320926 -0.431970 -0.374694 -0.239837 0.318177 -0.440635 0.131096 -0.561464 0.211161 0.208609 0.209844 0.206470 0.223586 0.201415 0.217268 0.225285 0.231776 0.306874 0.224454 0.310718 0.294661 0.293258 0.237067 0.269373 0.00000 -6.22482916e-01 -1.74570740e+00 5.43809086e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.5822 -4.4371 1.3822 4.9094 -127.2336 -130.6023 -132.4996 -2.1310 11.5073 -3.3904 2.8783 -0.4905 -2.3878 -2.1310 11.5073 -3.3904 -371.9885 54.8282 73.9696 -120.3463 11.5665 72.4864 -78.2383 8.5369 28.3894 -9.7766 -12888.0574 -1730.2618 -798.8188 531.2900 755.5649 510.2225 -197.0498 500.3184 -216.6891 -2418.9737 -2230.8545 -444.1495 -87.4036 162.3291 180.0720 0 -753.6165511 4.736E-9 1.983E-5 2.1399103,-0.364676,-1.7752344,-1.5843708,8.5554317,-2.5206548 C01 [X(C14H16Br2N2O1)] -0.6224829 -1.7457074 0.5438091 @ 0.000005145 -0.000004542 0.000002780 0.000007472 -0.000008436 -0.000016127 -0.000012947 -0.000062253 -0.000016441 -0.000007810 -0.000018809 -0.000010937 0.000101512 0.000006923 -0.000041018 -0.000007317 0.000004332 -0.000001415 0.000007060 -0.000004037 0.000005920 0.000003810 -0.000014398 0.000007099 -0.000004687 0.000000235 0.000004046 -0.000022045 -0.000000905 -0.000001580 -0.000004535 0.000003194 0.000001763 0.000018444 0.000015073 0.000010556 0.000009266 0.000005229 0.000000789 0.000020438 -0.000012574 -0.000010661 -0.000008941 0.000005552 -0.000001811 -0.000031153 0.000089579 0.000028131 -0.000056025 -0.000018389 0.000032047 0.000019421 0.000002434 -0.000058159 -0.000026253 -0.000003203 0.000030460 -0.000000616 0.000000012 0.000002389 -0.000001531 -0.000002859 0.000003331 -0.000002331 0.000000257 0.000005567 -0.000001254 0.000000334 0.000001380 0.000002371 -0.000003703 0.000002854 -0.000002935 0.000009414 0.000003349 0.000000948 -0.000000590 0.000001317 -0.000001648 0.000000313 0.000003542 -0.000002467 0.000003104 -0.000000594 0.000000099 0.000002116 0.000003735 0.000000897 0.000003102 -0.000003747 0.000004171 0.000006246 -0.000002411 -0.000026696 -0.000005742 0.000017892 0.000003104 -0.000004873 0.000002389 0.000006456 0.000002436 -0.000003448 0.000010578 0.000005428 -0.000002984 371.9705999999998 AuxInfo=1/0/N:7,6,15,9,13,8,14,19,17,11,18,10,12,16,2,1,5,4,3/CRV:3.3,5.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,19.1/rA:35BrBrO1NNCCCCC3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s8;s9s10;s4s10;s11;s12;s13s14;s3s4s5;s5;s1s17;s2s18;s6;s6;s7;s7;s8;s8;s9;s9;s13;s14;s15;s4;s5;s17;s17;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000299682 EM64L-G09RevD.01 19-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C14H16Br2N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 371.9705999999998 0 1 AuxInfo=1/0/N:7,6,15,9,13,8,14,19,17,11,18,10,12,16,2,1,5,4,3/CRV:3.3,5.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,19.1/rA:35BrBrO1NNCCCCC3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s8;s9s10;s4s10;s11;s12;s13s14;s3s4s5;s5;s1s17;s2s18;s6;s6;s7;s7;s8;s8;s9;s9;s13;s14;s15;s4;s5;s17;s17;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26997.inp" -scrdir="/scratch/" chk=000299682-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 000299682 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 79 79 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 78.9183361 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 3 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000174 0.000050 0.149560 0.028751 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.652513e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1272.2554450970 224 510 224 68 68 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 35 35 35 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 0 371.9705999999998 AuxInfo=1/0/N:7,6,15,9,13,8,14,19,17,11,18,10,12,16,2,1,5,4,3/CRV:3.3,5.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,19.1/rA:35BrBrO1NNCCCCC3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s8;s9s10;s4s10;s11;s12;s13s14;s3s4s5;s5;s1s17;s2s18;s6;s6;s7;s7;s8;s8;s9;s9;s13;s14;s15;s4;s5;s17;s17;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.571672 0.000000 4.281329 6.954625 0.000000 4.778942 7.404885 2.371429 0.000000 3.326847 5.290881 2.333709 2.340400 0.000000 8.278965 10.583558 6.686216 4.374980 6.278515 0.000000 8.953419 11.574133 7.288203 5.135274 7.248949 1.541638 0.000000 6.835896 9.257227 5.183966 2.848739 4.783965 1.546515 2.542068 0.000000 9.201257 12.026687 6.882411 5.014159 7.309356 2.515713 1.541977 3.012442 0.000000 6.849523 9.620205 4.430607 2.442379 4.750216 2.580732 2.912800 1.530969 2.572435 0.000000 8.051715 10.971203 5.414169 3.742069 6.080983 2.916884 2.559800 2.573149 1.528160 1.420674 0.000000 5.911445 8.767242 3.020885 1.427516 3.722966 3.905463 4.330115 2.566107 3.875343 1.434018 2.458000 0.000000 8.410493 11.499230 5.336207 4.243440 6.519447 4.329090 3.846229 3.868979 2.536457 2.455008 1.417633 2.816795 0.000000 6.410587 9.434876 2.908891 2.485746 4.423398 5.053741 5.199451 3.875474 4.376623 2.480694 2.849090 1.416710 2.448115 0.000000 7.683341 10.804265 4.262043 3.759020 5.820385 5.210007 4.992333 4.371381 3.841040 2.840592 2.455180 2.436895 1.408214 1.409758 0.000000 3.966475 6.513556 1.267168 1.399897 1.406285 5.757043 6.527304 4.227222 6.348214 3.786866 4.993121 2.544153 5.249610 3.043747 4.450198 0.000000 2.937188 4.371041 2.813290 3.705822 1.461601 7.738138 8.691538 6.241903 8.714856 6.145602 7.431501 5.010154 7.735519 5.470281 6.878294 2.487240 0.000000 1.952521 2.952903 4.011171 4.662415 2.491709 8.396143 9.328317 6.933077 9.533576 7.018394 8.334923 5.999512 8.731698 6.557639 7.946870 3.614531 1.521290 0.000000 2.917082 1.934294 5.253410 5.823977 3.560875 9.324018 10.360318 7.925865 10.659875 8.160247 9.516841 7.207941 9.982509 7.828676 9.228101 4.823225 2.521395 1.354962 0.000000 8.398843 10.466113 7.317027 4.951203 6.588282 1.106258 2.197040 2.180449 3.489662 3.509408 3.975595 4.730003 5.393122 5.975803 6.237560 6.277705 8.021261 8.524744 9.346871 0.000000 8.955341 11.124911 6.983246 4.745691 6.623962 1.108251 2.169311 2.183379 2.715883 2.969994 3.168316 4.232440 4.481546 5.291227 5.378412 6.091713 8.075718 8.869919 9.758377 1.781119 0.000000 9.970124 12.497588 8.377844 6.201223 8.272936 2.190222 1.106223 3.506366 2.185477 3.981986 3.507216 5.410211 4.694618 6.247485 5.937643 7.598305 9.723397 10.337258 11.326649 2.507227 2.540221 0.000000 8.478836 11.212645 7.230672 5.135148 7.175220 2.179092 1.108446 2.759898 2.185300 3.119971 2.897065 4.407436 4.087685 5.272828 5.131044 6.478081 8.576411 9.068503 10.124187 2.561643 3.087555 1.783172 0.000000 6.167052 8.644254 5.213336 2.925887 4.612602 2.174823 2.931134 1.113099 3.645064 2.169902 3.223477 2.921550 4.444972 4.243511 4.850331 4.199853 6.022575 6.488906 7.477968 2.403224 3.075020 3.878067 2.723701 0.000000 6.675947 8.770567 4.983614 2.662896 4.262018 2.163752 3.476896 1.112193 3.900410 2.181880 3.368485 2.794805 4.552944 4.157446 4.861587 3.917032 5.711793 6.472449 7.360871 2.564144 2.403753 4.325031 3.813595 1.784009 0.000000 9.978398 12.672891 7.382204 5.543730 7.807082 2.832496 2.170572 3.537568 1.110477 3.163628 2.163597 4.414824 2.960116 4.856880 4.254148 6.860051 9.216850 10.138486 11.224858 3.802004 2.580032 2.449837 3.086892 4.366769 4.208344 0.000000 9.752024 12.739360 7.485422 5.784069 8.100011 3.484224 2.190774 3.966995 1.106629 3.392723 2.160301 4.560984 2.680209 4.832394 4.054925 7.065160 9.467685 10.246452 11.420951 4.351845 3.763554 2.567857 2.486835 4.430588 4.927789 1.771836 0.000000 9.427124 12.570136 6.348603 5.339927 7.612377 4.938390 4.185316 4.745216 2.715562 3.444006 2.174326 3.913478 1.096767 3.441139 2.177043 6.329412 8.812220 9.806574 11.067200 5.998055 5.025138 4.846568 4.458856 5.327218 5.483345 2.983293 2.478796 0.000000 6.002494 8.996327 2.168810 2.717785 4.128301 6.022798 6.253745 4.736535 5.467364 3.462353 3.939780 2.171086 3.444037 1.090883 2.187262 2.731189 4.935470 6.076166 7.354461 6.892034 6.254976 7.314627 6.279288 5.007512 4.873933 5.930033 5.900520 4.352375 0.000000 8.248542 11.419042 4.681923 4.647250 6.523933 6.273334 5.964346 5.467016 4.711672 3.936241 3.447457 3.427953 2.175722 2.166891 1.095651 5.121679 7.437474 8.534656 9.831046 7.312591 6.402298 6.858966 6.086053 5.924475 5.935279 5.052017 4.759501 2.510258 2.514429 0.000000 4.808642 7.179558 3.239772 1.020696 2.439482 3.859547 4.820382 2.347040 4.997702 2.540001 3.954416 2.077126 4.745002 3.365377 4.513305 2.069481 3.895322 4.659041 5.700389 4.252508 4.294223 5.834460 4.811733 2.288285 1.991451 5.528086 5.849057 5.821302 3.721017 5.482299 0.000000 3.617455 5.221939 3.251332 2.522038 1.020790 5.824359 6.925572 4.412692 7.180977 4.704648 6.105418 3.943502 6.751629 4.902298 6.245981 2.125585 2.142382 2.779044 3.622604 5.989142 6.181093 7.892012 6.866955 4.185771 3.780112 7.661641 8.035649 7.846676 4.804208 7.059984 2.188529 0.000000 3.129322 4.984063 2.270033 3.856628 2.059443 8.141313 8.957089 6.609402 8.811075 6.257553 7.428888 4.974186 7.530487 5.145762 6.519705 2.477541 1.106420 2.174149 3.244798 8.543315 8.478926 10.026143 8.825085 6.433017 6.193201 9.329368 9.483718 8.569941 4.431569 6.937107 4.303612 2.981776 0.000000 3.898692 4.525637 3.477674 4.344548 2.131569 8.222288 9.288177 6.782346 9.300780 6.743999 8.037151 5.640766 8.353781 6.100692 7.497559 3.183851 1.109026 2.143222 2.593624 8.488470 8.436658 10.287864 9.276839 6.679470 6.106133 9.697690 10.119252 9.428185 5.556132 8.042146 4.482946 2.593944 1.786976 0.000000 3.938284 2.556184 5.563838 6.152871 3.828217 9.613100 10.746980 8.247424 11.017669 8.503867 9.874107 7.550498 10.345575 8.172617 9.581969 5.137034 2.756135 2.136381 1.094626 9.642200 9.935162 11.693774 10.614247 7.918993 7.560583 11.489824 11.841036 11.436813 7.685324 10.181502 6.022780 3.849818 3.528359 2.359984 0.000000 C14H16Br2N2O 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 0 371.9705999999998 AuxInfo=1/0/N:7,6,15,9,13,8,14,19,17,11,18,10,12,16,2,1,5,4,3/CRV:3.3,5.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,19.1/rA:35BrBrO1NNCCCCC3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s8;s9s10;s4s10;s11;s12;s13s14;s3s4s5;s5;s1s17;s2s18;s6;s6;s7;s7;s8;s8;s9;s9;s13;s14;s15;s4;s5;s17;s17;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5541941 0.0745964 0.0708453 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= 10440 NPrTT= 51777 LenC2= 9166 LenP2D= 29228. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 224 RedAO= T EigKep= 5.00D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 218 219 219 219 219 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 1 1 -753.243983237218 -752.956215664542 0.287767572676 -753.381467984559 -0.425252320017 -753.531076364393 -0.149608379834 -753.593124101869 -0.062047737476 -753.614877186952 -0.021753085083 -753.616337509398 -0.001460322445 -753.616520140025 -0.000182630627 -753.616534164978 -0.000014024953 -753.616537357921 -0.000003192943 -753.616537533757 -0.000000175836 -753.616537566585 -0.000000032828 -753.616537569414 -0.000000002829 -753.616537569817 -0.000000000404 -753.616537569883 -0.000000000066 -753.616537569860 0.000000000024 -753.616537570 16 7.321495451408e+02 -4.287702110577e+03 1.529680582769e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=323400004. IVT= 172204 IEndB= 172204 NGot= 939524096 MDV= 621819293 LenX= 621819293 LenY= 621768676 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 939523518 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=323238383. 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 107 vectors produced by pass 0 Test12= 1.06D-14 1.00D-09 XBig12= 4.89D+02 1.06D+01. AX will form 107 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.06D-14 1.00D-09 XBig12= 1.10D+02 2.71D+00. 105 vectors produced by pass 2 Test12= 1.06D-14 1.00D-09 XBig12= 4.49D-01 9.23D-02. 105 vectors produced by pass 3 Test12= 1.06D-14 1.00D-09 XBig12= 2.21D-04 1.79D-03. 72 vectors produced by pass 4 Test12= 1.06D-14 1.00D-09 XBig12= 3.33D-08 2.17D-05. 7 vectors produced by pass 5 Test12= 1.06D-14 1.00D-09 XBig12= 3.46D-12 1.86D-07. 3 vectors produced by pass 6 Test12= 1.06D-14 1.00D-09 XBig12= 1.31D-15 2.52D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 504 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 208.16 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 299.497 16.246 183.028 -26.424 -3.127 141.942 456.074 40.947 342.425 -56.899 -13.831 254.831 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2716.500S 2018-04-19T17:15:50.000+02:00 -18.73748 -14.04289 -14.03759 -10.03714 -9.98426 -9.97447 -9.96532 -9.94812 -9.91369 -9.91117 -9.90779 -9.90221 -9.89787 -9.89698 -9.89537 -9.89007 -9.88763 -0.96811 -0.87285 -0.85430 -0.80088 -0.77828 -0.76131 -0.73541 -0.71103 -0.69417 -0.66759 -0.65746 -0.63326 -0.57860 -0.57400 -0.55689 -0.53882 -0.51800 -0.51395 -0.48993 -0.47801 -0.44714 -0.44707 -0.42629 -0.41834 -0.41591 -0.41037 -0.39359 -0.38752 -0.37980 -0.37082 -0.36523 -0.35499 -0.35298 -0.34666 -0.34164 -0.32775 -0.32524 -0.31642 -0.30846 -0.29512 -0.28040 -0.27935 -0.27390 -0.27266 -0.26317 -0.25464 -0.23227 -0.22820 -0.21751 -0.20769 -0.18616 -0.07529 -0.06223 -0.03678 -0.03227 -0.02591 0.00863 0.01364 0.02632 0.04169 0.04896 0.05929 0.06905 0.07704 0.07976 0.08822 0.09913 0.10484 0.10691 0.11571 0.11893 0.12484 0.12592 0.13596 0.14259 0.14851 0.15021 0.15468 0.16106 0.17457 0.17940 0.18172 0.18711 0.19075 0.19916 0.20112 0.21486 0.21851 0.22502 0.23577 0.24740 0.25811 0.26551 0.27179 0.27742 0.28219 0.28815 0.29989 0.30099 0.31341 0.32277 0.32371 0.32816 0.33344 0.33620 0.34446 0.34828 0.35691 0.35914 0.35995 0.36767 0.37294 0.37662 0.39232 0.39306 0.39521 0.40136 0.40919 0.41267 0.41863 0.42372 0.43284 0.43775 0.44354 0.44903 0.45091 0.46395 0.47163 0.47977 0.48689 0.49488 0.50206 0.50819 0.51626 0.52496 0.53692 0.54635 0.57726 0.58236 0.59254 0.60398 0.63165 0.63966 0.66086 0.67569 0.69191 0.70385 0.73556 0.73990 0.76780 0.77867 0.79542 0.81840 0.82850 0.85990 0.88619 0.88869 0.90787 0.93435 0.93735 0.95120 0.96326 0.97559 0.99209 0.99779 1.03155 1.05746 1.07920 1.08107 1.09066 1.10348 1.10804 1.12608 1.14281 1.16590 1.18426 1.20833 1.22034 1.23987 1.27322 1.31044 1.36536 1.38949 1.41266 1.43576 1.44393 1.48769 1.71735 6.56855 8.20873 22.31489 22.33847 22.39431 22.53730 22.57327 22.58497 22.61203 22.62515 22.64964 22.66947 22.67055 22.70445 22.74602 22.81478 31.46364 31.51542 41.55111 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 Br Br O N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H 0.050426 0.079681 -0.290648 -0.501344 -0.419319 -0.429188 -0.412061 -0.539814 -0.538478 0.063019 0.344272 0.320741 -0.431823 -0.374676 -0.239820 0.318214 -0.440799 0.131027 -0.561473 0.211157 0.208591 0.209859 0.206553 0.223631 0.201442 0.217265 0.225277 0.231770 0.306893 0.224470 0.310735 0.294649 0.293294 0.237094 0.269381 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 Br Br O N N C C C C C C C C C C C C C C 0.050426 0.079681 -0.290648 -0.190610 -0.124671 -0.009440 0.004351 -0.114740 -0.095936 0.063019 0.344272 0.320741 -0.200053 -0.067783 -0.015350 0.318214 0.089590 0.131027 -0.292092 0.00000 -4.66515003e-01 1.62136128e+00 -9.40424496e-01 2.99497474e+02 1.62458756e+01 1.83027674e+02 -2.64240363e+01 -3.12739121e+00 1.41941682e+02 -5.6178 -0.0004 -0.0003 0.0004 1.5187 4.8745 14.3091 18.4103 19.5726 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.9706 17.6810 19.5620 52.6701 65.4607 97.7270 103.5808 106.7667 135.4885 151.6392 173.4041 219.6731 225.0673 259.9294 287.8878 303.4174 308.7732 353.2195 392.4726 403.0036 416.9138 438.5765 451.5609 475.7619 495.8106 540.8171 563.1416 577.6653 593.3565 605.9907 668.5749 704.6399 716.1666 717.0370 757.8480 769.5825 786.9937 797.4106 842.6805 867.1837 883.4531 908.2963 926.9457 940.1546 983.0767 989.0957 1013.2529 1026.4495 1060.1087 1080.3315 1086.9337 1105.7789 1138.4692 1141.7934 1162.7971 1183.3112 1188.1464 1204.3219 1212.0086 1226.9559 1245.9175 1255.4751 1274.7870 1293.9715 1325.2983 1337.5215 1341.1488 1347.1107 1358.3109 1377.2686 1433.1509 1456.6716 1457.6612 1462.8651 1464.9500 1472.4931 1475.3551 1477.0017 1527.2861 1600.3863 1609.9307 1611.0516 1646.0439 2919.6331 2959.5171 2959.7520 2970.5744 2982.2042 2986.5973 3025.7383 3041.9262 3042.4270 3050.5246 3118.7311 3147.3106 3165.3645 3195.1357 3539.6343 3553.6636 5.8984 10.7186 11.5025 5.7863 6.1334 5.7484 2.6519 16.4222 3.1087 8.8208 4.0166 4.3618 2.9991 4.8556 2.5689 3.6080 1.8313 2.3106 2.4110 3.7757 3.6552 3.7786 3.2669 6.3033 3.4885 2.5859 4.2101 1.8902 2.8224 2.5552 5.1826 10.1245 3.4294 3.2255 2.2494 1.9964 2.0767 1.9285 1.5937 3.1397 2.3810 1.4426 1.4519 2.9557 2.4987 1.3139 2.4189 3.9064 3.5792 2.1788 1.9926 1.5839 1.1540 3.2942 1.3716 2.2368 1.2835 1.2878 1.7923 1.6438 1.2062 1.2780 1.2386 2.4541 1.5883 1.5393 1.2983 1.4202 1.6297 3.9058 2.4831 1.3341 1.0745 1.1647 1.8187 1.1084 1.8472 1.1188 2.1503 6.7259 6.2054 8.2230 4.0503 1.0579 1.0819 1.0794 1.0631 1.0624 1.0658 1.0946 1.0989 1.0968 1.1044 1.0875 1.0953 1.0925 1.0947 1.0758 1.0771 0.0006 0.0020 0.0026 0.0095 0.0155 0.0323 0.0168 0.1103 0.0336 0.1195 0.0712 0.1240 0.0895 0.1933 0.1254 0.1957 0.1029 0.1698 0.2188 0.3613 0.3743 0.4282 0.3925 0.8406 0.5053 0.4456 0.7866 0.3716 0.5855 0.5528 1.3649 2.9618 1.0363 0.9771 0.7612 0.6966 0.7578 0.7225 0.6668 1.3911 1.0949 0.7012 0.7350 1.5393 1.4228 0.7573 1.4632 2.4249 2.3699 1.4982 1.3870 1.1411 0.8813 2.5303 1.0927 1.8453 1.0675 1.1005 1.5512 1.4580 1.1032 1.1868 1.1860 2.4210 1.6437 1.6225 1.3758 1.5184 1.7716 4.3652 3.0049 1.6678 1.3451 1.4685 2.2996 1.4160 2.3690 1.4380 2.9553 10.1497 9.4762 12.5748 6.4657 5.3130 5.5830 5.5710 5.5271 5.5669 5.6010 5.9044 5.9910 5.9816 6.0550 6.2323 6.3924 6.4495 6.5845 7.9413 8.0144 0.2496 0.2173 0.2809 2.4123 9.0088 1.4280 0.1345 0.5109 0.7402 0.5898 1.6250 5.4582 3.0732 4.1335 5.8701 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