Gaussian 09 GINC-KIMIK2023 CBGUSER 000292399 EM64L-G09RevD.01 10-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 395.9919999999998 0 1 AuxInfo=1/0/N:12,17,20,13,15,11,19,14,16,18,21,6,8,7,10,9,1,2,4,5,3/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,20.2/rA:35BrBrONN2C3C3C3C3C3CCC3C3C3C3C3C3CC3C3HHHHHHHHHHHHHH/rB:;;;;;s6;s6;s4s5s7;s5s8;s4;s11;s6;s7;s8;s10;s13;s1s14s17;s3s12;s15;s2s16s20;s11;s11;s4;s12;s12;s13;s14;s15;s16;s17;s19;s19;s20;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8602.inp" -scrdir="/scratch/" chk=000292399.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 000292399 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 12 12 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 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 3 3 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 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 R37 1 2 3 3 4 4 4 5 5 6 6 6 7 7 8 8 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 19 19 20 20 18 21 19 35 9 11 24 9 10 7 8 13 9 14 10 15 16 12 22 23 19 25 26 17 27 18 28 20 29 21 30 18 31 32 33 21 34 1.9073 1.9161 1.4328 0.9767 1.3821 1.4873 1.0137 1.3463 1.3927 1.4166 1.4518 1.422 1.4759 1.4151 1.4224 1.4183 1.4284 1.5287 1.118 1.1167 1.5328 1.1107 1.1087 1.3808 1.0922 1.3817 1.0923 1.381 1.0923 1.3746 1.0925 1.4115 1.0925 1.1038 1.1073 1.4139 1.0896 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 9 9 11 9 7 7 8 6 6 9 6 6 10 4 4 5 5 5 8 4 4 4 12 12 22 11 11 11 19 19 25 6 6 17 7 7 18 8 8 20 10 10 21 13 13 18 1 1 14 3 3 3 12 12 32 15 15 21 2 2 16 3 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 35 11 24 24 10 8 13 13 9 14 14 10 15 15 5 7 7 8 16 16 12 22 23 22 23 23 19 25 26 25 26 26 17 27 27 18 28 28 20 29 29 21 30 30 18 31 31 14 17 17 12 32 33 32 33 33 21 34 34 16 20 20 110.872 121.1579 120.6192 117.9899 118.9378 119.4916 118.7143 121.7941 117.5459 119.8502 122.6039 118.2865 123.0626 118.6509 117.4923 119.5415 122.9632 122.7724 117.12 120.1075 110.6103 109.0634 109.2476 111.3497 110.7103 105.7218 112.3085 111.3177 108.9695 109.1462 110.1682 104.6568 121.1504 118.9834 119.8662 119.7344 120.001 120.2645 121.2 119.0534 119.7466 118.713 118.5408 122.7463 119.2267 120.6518 120.1215 119.7643 118.9118 121.324 110.0758 109.6958 102.5855 112.2522 112.5306 109.2614 119.0537 120.7712 120.1752 119.4593 118.2657 122.275 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 35 35 35 11 11 24 24 9 9 9 24 24 24 10 10 9 9 8 8 13 13 7 7 13 13 7 7 8 8 6 6 14 14 6 6 9 9 6 6 15 15 6 6 10 10 5 5 8 8 4 4 4 22 22 22 23 23 23 11 11 11 25 25 25 26 26 26 6 6 27 27 7 7 28 28 8 8 29 29 10 10 30 30 13 13 31 31 15 15 34 34 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 19 19 19 9 9 9 9 11 11 11 11 11 11 9 9 10 10 7 7 7 7 8 8 8 8 13 13 13 13 9 9 9 9 14 14 14 14 10 10 10 10 15 15 15 15 16 16 16 16 12 12 12 12 12 12 12 12 12 19 19 19 19 19 19 19 19 19 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 18 18 18 18 21 21 21 21 12 32 33 5 7 5 7 12 22 23 12 22 23 4 7 8 16 9 14 9 14 10 15 10 15 17 27 17 27 4 5 4 5 18 28 18 28 5 16 5 16 20 29 20 29 21 30 21 30 19 25 26 19 25 26 19 25 26 3 32 33 3 32 33 3 32 33 18 31 18 31 1 17 1 17 21 34 21 34 2 20 2 20 1 14 1 14 2 16 2 16 66.5895 -57.4015 -173.4367 -1.6432 178.9678 -175.9864 4.6245 172.609 49.8244 -65.2835 -12.9035 -135.6881 109.2041 -178.7451 0.6214 -0.4583 179.6732 -0.019 179.9411 179.9714 -0.0685 0.166 -179.8638 -179.8242 0.1461 0.0133 -179.9908 -179.9965 -0.0006 178.9646 -0.3894 -0.9943 179.6517 0.0935 -179.835 -179.9485 0.1231 0.0657 179.9303 -179.9059 -0.0413 -179.9484 0.0576 0.0217 -179.9722 179.9027 -0.0864 0.0305 -179.9586 -72.7573 49.9718 164.8916 48.6865 171.4156 -73.6647 165.997 -71.2739 43.6458 165.2445 -72.2597 51.4929 41.2987 163.7944 -72.453 -73.086 49.4097 173.1624 0.0174 -179.9956 -179.9784 0.0086 179.9439 -0.0632 -0.1279 179.8651 0.0084 -179.9919 -179.9977 0.0019 179.9915 0.0003 -0.0198 179.989 -179.9993 0.0077 0.0136 -179.9794 179.9888 -0.0199 -0.0109 179.9804 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 11628 NPrTT= 58423 LenC2= 10323 LenP2D= 32984. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 240 RedAO= T EigKep= 3.23D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 200 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00005 0.00223 0.00273 0.00398 0.01308 0.01589 0.01615 0.01675 0.01732 0.01797 0.01811 0.01930 0.01983 0.02003 0.02005 0.02026 0.02066 0.02086 0.02102 0.02128 0.02144 0.02156 0.02172 0.02226 0.02258 0.03218 0.03468 0.04287 0.04945 0.05152 0.05334 0.06075 0.08495 0.09363 0.11977 0.12268 0.12449 0.13705 0.15759 0.15964 0.16000 0.16004 0.16015 0.16069 0.16335 0.17327 0.17644 0.18824 0.21285 0.21931 0.22011 0.22345 0.22453 0.22735 0.23592 0.24252 0.24622 0.24925 0.24998 0.25000 0.25040 0.25146 0.26198 0.27581 0.29924 0.30248 0.31785 0.32004 0.32615 0.32863 0.32998 0.33306 0.33930 0.34519 0.34531 0.34550 0.34604 0.34708 0.34868 0.35643 0.38031 0.38284 0.39445 0.39717 0.40400 0.42095 0.42765 0.43101 0.44035 0.45357 0.45836 0.46890 0.47313 0.48461 0.48656 0.49275 0.51551 0.53164 0.69930 RFO step: Lambda=-1.29770691D-07. 1 2 0.00082518 0.00000071 0.00000066 0.00000009 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 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 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 3.70760 3.71399 2.77876 1.87200 2.61190 2.78410 1.92531 2.53627 2.63163 2.71850 2.76416 2.69678 2.78983 2.69442 2.72289 2.69108 2.69970 2.91333 2.08747 2.09641 2.91441 2.09637 2.09453 2.64734 2.06662 2.64214 2.06708 2.65173 2.06845 2.63708 2.06406 2.67840 2.06620 2.10023 2.08302 2.68345 2.06552 1.90331 2.13459 2.08447 2.04576 2.08111 2.07697 2.06258 2.14358 2.05931 2.09036 2.13351 2.05001 2.16476 2.06840 2.04479 2.09313 2.14523 2.15309 2.03986 2.09014 1.93407 1.88219 1.92263 1.94517 1.92612 1.85154 1.97700 1.93027 1.88730 1.89661 1.91176 1.85709 2.12726 2.09313 2.06279 2.09405 2.12018 2.06883 2.12390 2.10165 2.05763 2.08630 2.05891 2.13797 2.07460 2.10685 2.10172 2.08692 2.07891 2.11734 1.95771 1.94127 1.82134 1.92064 1.93537 1.88421 2.07045 2.10818 2.10455 2.08348 2.07254 2.12717 1.09874 -1.06078 -3.08808 -0.02724 3.12312 -2.95832 0.19205 2.86032 0.72698 -1.28635 -0.48738 -2.62072 1.64914 -3.13857 -0.00603 -0.02463 3.13194 -0.02583 3.11184 3.12687 -0.01864 -0.00158 -3.13607 3.12837 -0.00613 0.00596 -3.13876 -3.12407 0.01440 -3.11976 0.03113 0.02586 -3.10644 0.01882 -3.10519 -3.12687 0.03231 0.02822 -3.12876 -3.12007 0.00614 3.12982 -0.00915 -0.00460 3.13961 3.12397 -0.01358 -0.00322 -3.14076 -1.19081 0.94315 2.97013 0.90536 3.03931 -1.21689 2.95789 -1.19134 0.83565 3.03231 -1.07985 1.00362 0.87972 3.05074 -1.14897 -1.14241 1.02861 3.11209 0.00672 -3.14111 -3.13180 0.00355 -3.14127 -0.00594 -0.01675 3.11858 0.00008 -3.14068 3.13912 -0.00165 3.14089 -0.00144 -0.00494 3.13591 3.12851 -0.00684 -0.00686 3.14097 -3.13929 0.00304 0.00148 -3.13938 -0.00001 0.00000 -0.00001 -0.00004 0.00001 0.00002 -0.00001 -0.00005 0.00002 -0.00002 0.00003 0.00005 0.00005 0.00002 -0.00003 0.00006 0.00001 -0.00003 -0.00001 0.00001 -0.00004 0.00000 0.00004 -0.00002 -0.00001 0.00001 0.00000 -0.00003 -0.00001 0.00002 0.00000 0.00003 0.00001 0.00000 0.00000 0.00004 0.00001 0.00003 0.00002 0.00000 -0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00003 -0.00003 -0.00001 0.00001 -0.00001 0.00001 0.00005 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00003 -0.00002 0.00000 0.00000 -0.00001 0.00002 0.00001 0.00000 -0.00001 0.00003 -0.00001 -0.00002 0.00002 0.00002 -0.00005 0.00002 0.00000 -0.00002 -0.00001 0.00002 -0.00001 0.00002 0.00000 -0.00001 0.00002 0.00001 -0.00003 -0.00002 -0.00002 0.00000 -0.00001 0.00000 -0.00003 -0.00002 -0.00002 -0.00003 -0.00002 0.00000 -0.00001 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 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -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 0.00000 0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00013 -0.00017 0.00003 -0.00003 -0.00001 0.00008 0.00011 -0.00009 -0.00008 0.00017 -0.00016 0.00007 0.00009 0.00298 0.00310 0.00297 0.00024 -0.00011 -0.00058 -0.00092 -0.00109 -0.00116 -0.00124 -0.00030 -0.00038 -0.00045 -0.00030 0.00005 -0.00014 0.00017 0.00002 0.00013 -0.00009 0.00002 -0.00010 -0.00013 0.00001 -0.00002 0.00003 0.00006 -0.00008 -0.00005 0.00037 0.00001 0.00026 -0.00011 -0.00007 -0.00015 0.00005 -0.00003 0.00016 -0.00015 0.00020 -0.00012 0.00007 0.00005 0.00003 0.00001 -0.00018 -0.00018 0.00011 0.00011 0.00010 0.00011 0.00013 0.00015 0.00016 0.00018 0.00013 0.00015 0.00017 0.00077 0.00068 0.00086 0.00078 0.00069 0.00087 0.00074 0.00065 0.00083 -0.00004 0.00004 -0.00007 0.00001 0.00000 0.00006 0.00008 0.00014 0.00006 -0.00002 0.00008 0.00000 -0.00005 -0.00002 -0.00004 -0.00002 0.00005 -0.00001 -0.00003 -0.00008 -0.00004 -0.00006 0.00004 0.00002 3.70779 3.71412 2.77898 1.87199 2.61187 2.78400 1.92531 2.53634 2.63154 2.71858 2.76422 2.69667 2.78975 2.69434 2.72300 2.69096 2.69967 2.91346 2.08744 2.09645 2.91440 2.09633 2.09449 2.64746 2.06663 2.64219 2.06708 2.65185 2.06846 2.63711 2.06405 2.67827 2.06617 2.10019 2.08300 2.68332 2.06550 1.90330 2.13482 2.08439 2.04575 2.08117 2.07696 2.06260 2.14358 2.05934 2.09034 2.13350 2.04998 2.16474 2.06844 2.04490 2.09305 2.14520 2.15307 2.03996 2.09005 1.93410 1.88219 1.92267 1.94521 1.92597 1.85159 1.97695 1.93027 1.88731 1.89664 1.91176 1.85711 2.12730 2.09316 2.06271 2.09400 2.12034 2.06872 2.12394 2.10175 2.05750 2.08630 2.05899 2.13788 2.07448 2.10679 2.10189 2.08676 2.07894 2.11747 1.95755 1.94130 1.82131 1.92062 1.93546 1.88432 2.07036 2.10810 2.10473 2.08332 2.07261 2.12726 1.10172 -1.05769 -3.08511 -0.02700 3.12302 -2.95889 0.19113 2.85923 0.72581 -1.28759 -0.48768 -2.62110 1.64869 -3.13887 -0.00598 -0.02477 3.13210 -0.02581 3.11197 3.12679 -0.01862 -0.00167 -3.13621 3.12838 -0.00615 0.00599 -3.13870 -3.12415 0.01435 -3.11939 0.03114 0.02612 -3.10654 0.01874 -3.10534 -3.12683 0.03228 0.02838 -3.12891 -3.11987 0.00602 3.12989 -0.00910 -0.00457 3.13962 3.12379 -0.01376 -0.00311 -3.14065 -1.19071 0.94326 2.97027 0.90550 3.03947 -1.21670 2.95802 -1.19119 0.83582 3.03308 -1.07917 1.00448 0.88050 3.05143 -1.14810 -1.14167 1.02926 3.11292 0.00667 -3.14108 -3.13187 0.00356 -3.14126 -0.00587 -0.01667 3.11872 0.00014 -3.14071 3.13919 -0.00165 3.14085 -0.00146 -0.00498 3.13589 3.12856 -0.00685 -0.00689 3.14088 -3.13933 0.00298 0.00152 -3.13936 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000057 0.000016 0.006937 0.000825 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.215901e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 2 3 3 4 4 4 5 5 6 6 6 7 7 8 8 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 19 19 20 20 18 21 19 35 9 11 24 9 10 7 8 13 9 14 10 15 16 12 22 23 19 25 26 17 27 18 28 20 29 21 30 18 31 32 33 21 34 1.962 1.9654 1.4705 0.9906 1.3822 1.4733 1.0188 1.3421 1.3926 1.4386 1.4627 1.4271 1.4763 1.4258 1.4409 1.4241 1.4286 1.5417 1.1046 1.1094 1.5422 1.1094 1.1084 1.4009 1.0936 1.3982 1.0939 1.4032 1.0946 1.3955 1.0923 1.4173 1.0934 1.1114 1.1023 1.42 1.093 -DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 19 9 9 11 9 7 7 8 6 6 9 6 6 10 4 4 5 5 5 8 4 4 4 12 12 22 11 11 11 19 19 25 6 6 17 7 7 18 8 8 20 10 10 21 13 13 18 1 1 14 3 3 3 12 12 32 15 15 21 2 2 16 3 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 35 11 24 24 10 8 13 13 9 14 14 10 15 15 5 7 7 8 16 16 12 22 23 22 23 23 19 25 26 25 26 26 17 27 27 18 28 28 20 29 29 21 30 30 18 31 31 14 17 17 12 32 33 32 33 33 21 34 34 16 20 20 109.0514 122.3031 119.4313 117.2135 119.239 119.0015 118.1771 122.8181 117.9898 119.769 122.2408 117.4566 124.0314 118.5108 117.1579 119.9276 122.9124 123.3628 116.8756 119.7561 110.8141 107.8417 110.1587 111.45 110.3585 106.0855 113.2737 110.5962 108.1345 108.6676 109.536 106.4034 121.8833 119.9275 118.189 119.98 121.4774 118.5351 121.6904 120.4157 117.8937 119.5359 117.9671 122.4965 118.8658 120.7136 120.4196 119.5715 119.1126 121.3149 112.1688 111.2267 104.3553 110.0443 110.8887 107.9572 118.6282 120.7898 120.582 119.3746 118.7478 121.8776 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 35 35 35 11 11 24 24 9 9 9 24 24 24 10 10 9 9 8 8 13 13 7 7 13 13 7 7 8 8 6 6 14 14 6 6 9 9 6 6 15 15 6 6 10 10 5 5 8 8 4 4 4 22 22 22 23 23 23 11 11 11 25 25 25 26 26 26 6 6 27 27 7 7 28 28 8 8 29 29 10 10 30 30 13 13 31 31 15 15 34 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 19 19 19 9 9 9 9 11 11 11 11 11 11 9 9 10 10 7 7 7 7 8 8 8 8 13 13 13 13 9 9 9 9 14 14 14 14 10 10 10 10 15 15 15 15 16 16 16 16 12 12 12 12 12 12 12 12 12 19 19 19 19 19 19 19 19 19 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 18 18 18 18 21 21 21 12 32 33 5 7 5 7 12 22 23 12 22 23 4 7 8 16 9 14 9 14 10 15 10 15 17 27 17 27 4 5 4 5 18 28 18 28 5 16 5 16 20 29 20 29 21 30 21 30 19 25 26 19 25 26 19 25 26 3 32 33 3 32 33 3 32 33 18 31 18 31 1 17 1 17 21 34 21 34 2 20 2 20 1 14 1 14 2 16 2 62.9532 -60.7785 -176.934 -1.5608 178.9417 -169.499 11.0035 163.8843 41.6527 -73.7023 -27.9248 -150.1564 94.4886 -179.8269 -0.3457 -1.4113 179.4467 -1.4797 178.2955 179.1566 -1.0681 -0.0903 -179.6837 179.2422 -0.3512 0.3416 -179.8374 -178.9961 0.8249 -178.749 1.7836 1.4816 -177.9858 1.0781 -177.9143 -179.1566 1.8511 1.6167 -179.2648 -178.7667 0.3518 179.3257 -0.5241 -0.2638 179.8865 178.9901 -0.7779 -0.1845 -179.9525 -68.2284 54.0383 170.176 51.873 174.1398 -69.7225 169.4746 -68.2587 47.879 173.7387 -61.871 57.5033 50.4045 174.7948 -65.831 -65.4551 58.9352 178.3094 0.3848 -179.9726 -179.4392 0.2035 -179.9813 -0.3402 -0.9595 178.6816 0.0048 -179.948 179.8582 -0.0946 179.96 -0.0826 -0.283 179.6744 179.2505 -0.3922 -0.3932 179.9641 -179.8682 0.1742 0.0847 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 395.9919999999998 AuxInfo=1/0/N:12,17,20,13,15,11,19,14,16,18,21,6,8,7,10,9,1,2,4,5,3/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,20.2/rA:35BrBrONN2C3C3C3C3C3CCC3C3C3C3C3C3CC3C3HHHHHHHHHHHHHH/rB:;;;;;s6;s6;s4s5s7;s5s8;s4;s11;s6;s7;s8;s10;s13;s1s14s17;s3s12;s15;s2s16s20;s11;s11;s4;s12;s12;s13;s14;s15;s16;s17;s19;s19;s20;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.880608 0.000000 7.716512 11.126679 0.000000 5.542852 7.581161 4.255138 0.000000 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4.266826 6.225084 4.931448 6.547631 3.780500 5.655040 1.541666 0.000000 4.235620 7.172282 8.773637 4.932482 4.310564 1.427075 2.458622 2.537478 3.798817 3.814810 6.274054 7.386649 0.000000 2.917492 8.441276 6.288670 2.926706 3.773369 2.477755 1.425827 3.806402 2.541337 4.249922 4.399022 5.118676 2.820529 0.000000 7.176987 4.237671 9.683735 5.640953 3.763069 2.549322 3.832796 1.424060 4.260552 2.462308 6.500437 7.930904 3.033210 5.024588 0.000000 8.441907 2.915580 8.402838 4.727001 2.403957 3.797276 4.252688 2.482016 3.638356 1.428621 4.946138 6.438510 5.015758 5.677490 2.829696 0.000000 2.926451 8.545252 8.650127 5.174019 5.157462 2.472047 2.847406 3.822380 4.323205 4.952438 6.621921 7.513045 1.400910 2.454311 4.433801 6.255133 0.000000 1.961979 9.092935 7.472348 4.323760 4.921893 2.839082 2.445436 4.301318 3.811859 5.108498 5.796436 6.481030 2.426631 1.398159 5.250019 6.515148 1.417348 0.000000 7.290785 9.604374 1.470455 3.099934 4.817313 6.513898 5.236541 6.912316 4.263683 6.119635 2.575684 1.542240 7.585608 5.291123 8.273438 6.933795 7.628015 6.568879 0.000000 8.550910 2.926371 10.337987 6.405522 4.240736 3.830030 4.967072 2.469118 5.073332 2.849911 7.015645 8.500059 4.435800 6.262670 1.403236 2.461063 5.835969 6.609036 8.884797 0.000000 9.089389 1.965359 9.736027 5.996947 3.684289 4.293242 5.109595 2.831917 4.797132 2.440062 6.323275 7.817799 5.240733 6.511510 2.427955 1.395480 6.599246 7.128563 8.265744 1.420022 0.000000 7.604977 6.982729 4.198956 2.094770 2.510495 5.058151 4.102160 4.953345 2.671904 3.815407 1.104641 2.200566 6.407835 4.875743 6.223473 4.373181 6.923811 6.247269 2.791702 6.577762 5.758137 0.000000 7.514698 7.539016 4.684065 2.127861 2.975101 5.303645 4.263095 5.325326 2.914874 4.286263 1.109373 2.190304 6.598082 4.897780 6.620071 4.920957 7.017644 6.262886 3.524581 7.043232 6.283092 1.769186 0.000000 4.916117 8.551492 4.180643 1.018831 3.244107 4.075215 2.656389 4.818101 2.081415 4.429375 2.140431 2.602982 5.033282 2.577653 6.237966 5.640327 4.996697 3.930732 3.142178 7.137062 6.857159 2.960928 2.728115 0.000000 6.887568 9.860724 2.673524 2.706356 4.800249 6.405644 5.029471 6.915718 4.082672 6.174429 2.193320 1.109351 7.448059 4.961507 8.327516 7.087152 7.404105 6.257464 2.168961 9.015501 8.442540 3.117025 2.594693 2.427380 0.000000 8.416557 9.387930 2.802398 3.416641 4.886662 7.120110 5.888273 7.294734 4.629356 6.260998 2.160767 1.108375 8.343029 6.172151 8.635998 6.856462 8.543431 7.545684 2.179503 9.071662 8.251815 2.581231 2.426181 3.636948 1.775842 0.000000 5.072137 6.956193 9.792134 5.903527 4.973278 2.188553 3.455869 2.779776 4.683045 4.202618 7.183166 8.367608 1.093609 3.913912 2.719532 5.191258 2.146148 3.410522 8.568335 4.071775 5.119989 7.229498 7.458150 6.078557 8.477196 9.291460 0.000000 2.983645 9.151807 5.427028 2.635951 4.139409 3.479766 2.204147 4.699982 2.802644 4.898909 4.023957 4.446297 3.913631 1.093851 5.996300 6.297191 3.431877 2.147677 4.582487 7.168349 7.271206 4.657336 4.593243 1.957927 4.145805 5.525433 5.006694 0.000000 6.971708 5.071708 10.368968 6.330973 4.674379 2.809680 4.232258 2.191881 4.957572 3.462938 7.329826 8.710226 2.738045 5.211615 1.094578 3.923934 4.083900 5.140933 9.001332 2.145765 3.411537 7.130973 7.482086 6.805373 9.026153 9.482308 2.060326 6.261059 0.000000 9.097432 3.050787 8.093775 4.763318 2.585357 4.648233 4.843017 3.458766 3.925470 2.167378 4.648124 6.091662 5.952951 6.238094 3.921649 1.092251 7.119443 7.222824 6.643448 3.462576 2.185897 3.952044 4.545900 5.746244 6.835560 6.348498 6.218474 6.709010 5.016025 0.000000 3.025483 9.301263 9.578773 6.244060 6.227778 3.462830 3.940767 4.708412 5.416565 5.935274 7.699835 8.547088 2.173176 3.441733 5.092614 7.181348 1.093384 2.184877 8.618280 6.484584 7.391391 8.012014 8.091169 6.009990 8.391197 9.590253 2.476071 4.325434 4.535912 8.093635 0.000000 8.011479 9.136768 2.140288 3.545800 4.774409 6.708024 5.570470 6.908071 4.492474 5.998583 2.848537 2.188303 7.853545 5.840524 8.194447 6.634626 8.050253 7.122665 1.111396 8.665737 7.945272 2.617126 3.799130 3.853230 3.093647 2.513413 8.764673 5.283347 8.985508 6.249992 9.059064 0.000000 6.325439 9.532508 2.044751 2.786606 4.592784 5.841461 4.554331 6.402873 3.830494 5.809664 2.823675 2.192216 6.795165 4.455112 7.764288 6.779888 6.737344 5.656892 1.102285 8.505047 8.047010 3.084884 3.873597 2.674430 2.554314 3.101518 7.794353 3.743320 8.397547 6.660417 7.689863 1.790428 0.000000 9.310691 3.024259 11.410503 7.490185 5.333377 4.721696 5.952619 3.460374 6.148699 3.942903 8.106480 9.591673 5.101979 7.191714 2.175783 3.446840 6.490581 7.404975 9.958277 1.093028 2.188726 7.652836 8.116362 8.203300 10.106877 10.154122 4.533782 8.140782 2.474988 4.364656 7.007172 9.715742 9.563965 0.000000 8.780472 11.317524 0.990620 4.936397 6.703560 8.497821 7.179352 8.899216 6.197242 8.040329 4.163128 2.710091 9.545067 7.102137 10.263169 8.754535 9.491790 8.333881 2.023492 10.824146 10.114634 4.426950 4.827980 4.835443 2.963294 2.599978 10.550598 6.258004 11.009617 8.331192 10.447462 2.413752 2.878713 11.899856 0.000000 0.2250126 0.0836471 0.0618797 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= 231 231 231 231 231 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 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= 11628 NPrTT= 58423 LenC2= 10314 LenP2D= 32897. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 240 RedAO= T EigKep= 3.37D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 231 231 231 231 231 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 1 1 -828.226804116931 -828.282523441837 -0.055719324906 -828.476526480503 -0.194003038666 -828.441291437972 0.035235042531 -828.529773279975 -0.088481842002 -828.533048045514 -0.003274765540 -828.533234269784 -0.000186224270 -828.533378001704 -0.000143731919 -828.533380987256 -0.000002985553 -828.533381333327 -0.000000346071 -828.533381354902 -0.000000021575 -828.533381358917 -0.000000004015 -828.533381359074 -0.000000000157 -828.533381359131 -0.000000000056 -828.533381359112 0.000000000018 -828.533381359 15 8.073430800172e+02 -4.852475535212e+03 1.748941360259e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=425390600. IVT= 194300 IEndB= 194300 NGot= 939524096 MDV= 521132137 LenX= 521132137 LenY= 521074096 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -7.02953372e-01 -7.46892051e-02 -3.06708943e-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 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.015547633 0.012563499 -0.001343144 0.013874711 -0.011793760 0.001190051 -0.025530712 0.009075185 0.004245290 0.006867650 -0.013175548 0.001460270 -0.005339569 -0.000137174 -0.000483008 0.009425072 0.002976367 0.000972610 -0.003534872 -0.011126308 -0.000858786 0.002752747 0.005248881 0.000522040 -0.000839577 -0.000569524 0.000660159 -0.006592848 -0.009592018 -0.001187857 0.010523971 0.001789581 -0.004717731 0.003286975 -0.001924775 -0.001938775 0.010049441 -0.006342515 0.000979533 -0.005264842 -0.011438536 -0.000964163 -0.008997619 0.010247994 -0.000688205 -0.016206042 -0.003652395 -0.001998976 -0.002742402 0.012686939 0.000135459 0.004532449 0.001850739 0.000493186 0.002734764 0.005959033 0.000488480 0.012780037 -0.001339289 0.001410588 0.006646470 0.005788089 0.000972978 -0.003078052 0.004577208 -0.004999170 -0.001218381 0.002334687 0.004612920 -0.002758672 0.001671647 -0.000934456 0.001120247 0.002227582 0.002584081 0.000862934 -0.000740326 0.002182145 -0.001172587 0.002738353 -0.000071286 -0.002024314 0.002997508 0.000037911 0.003619440 -0.000075949 0.000434822 -0.000773813 0.000561602 -0.000104298 -0.000320195 0.000938065 -0.000003398 0.007969358 -0.001409252 0.001635429 0.006089850 -0.003439415 -0.001687802 0.002575094 0.000531812 0.000297061 -0.003769081 -0.010007987 -0.003333957 0.025530712 0.006137587 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -828.541019747883 -828.541151092410 -0.000131344526 -828.541147328195 0.000003764215 -828.541152853728 -0.000005525534 -828.541152882260 -0.000000028531 -828.541152948963 -0.000000066704 -828.541152951019 -0.000000002055 -828.541152951152 -0.000000000133 -828.541152951248 -0.000000000095 -828.541152951211 0.000000000037 -828.541152951 10 8.067617631960e+02 -4.832925908733e+03 1.739439862352e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=425390600. IVT= 194300 IEndB= 194300 NGot= 939524096 MDV= 521132137 LenX= 521132137 LenY= 521074096 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.765188 -14.035777 -13.994517 -9.993439 -9.979975 -9.965611 -9.953485 -9.951544 -9.948244 -9.946552 -9.943772 -9.942514 -9.939123 -9.934657 -9.930574 -9.924100 -9.922046 -9.915917 -9.915609 -0.931166 -0.905089 -0.845627 -0.818422 -0.794458 -0.770031 -0.749296 -0.728052 -0.710439 -0.708856 -0.685652 -0.661735 -0.630749 -0.599062 -0.587266 -0.582477 -0.558151 -0.544533 -0.520522 -0.498680 -0.473319 -0.463783 -0.461950 -0.443394 -0.439347 -0.426837 -0.417264 -0.415153 -0.403191 -0.397511 -0.396179 -0.388364 -0.387737 -0.368708 -0.354979 -0.353889 -0.350571 -0.339612 -0.333477 -0.326045 -0.322212 -0.321564 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-0.00238 -0.12105 0.15920 0.07611 -0.16259 0.41449 -0.01491 0.52900 1.66533 0.36938 -0.14051 -0.15586 -0.55156 -0.13106 -0.26436 0.30317 0.03390 0.15664 -0.10526 0.70112 0.15205 0.05541 0.03657 0.12717 -0.04174 0.04181 0.02808 0.12469 -0.24911 0.22275 -0.12264 -0.24429 0.12848 -0.08781 0.11671 0.16680 -0.06181 0.26784 -0.06005 -0.06110 0.10874 0.02975 -0.04341 -0.33560 -0.00518 0.00573 -0.00080 0.00043 -0.02045 -0.00147 0.00054 -0.00036 -0.00367 0.00159 -0.00899 0.03182 0.00646 0.00058 -0.00035 0.00016 -0.00139 0.00037 0.01208 -0.00371 -0.02813 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 1.21465 0.78674 1.09874 1.20260 1.35645 0.31264 0.39541 0.55394 0.01576 0.02269 0.01993 1.21399 0.78356 1.13022 1.17727 1.35147 0.34136 0.37893 0.55552 0.01935 0.02102 0.02164 1.13237 0.85948 0.94856 0.90614 1.01478 1.07850 1.33806 0.31734 0.30054 0.54139 1.15910 0.83116 0.81640 0.74216 0.98080 0.95810 1.18143 0.14097 0.12630 0.46188 1.15963 0.83038 0.87277 0.76344 0.91354 1.13899 0.90640 -0.09393 0.28346 0.30283 1.17434 0.81375 0.75192 0.46533 0.91181 0.92343 0.77074 -0.23026 -0.14084 0.20834 1.17429 0.81378 0.74689 0.48627 0.91951 0.89597 0.80375 -0.26548 0.00586 0.21882 1.17427 0.81379 0.74687 0.45550 0.91331 0.90766 0.80688 -0.14796 -0.17343 0.21853 1.17436 0.81391 0.77129 0.28766 0.86001 0.90925 0.79060 0.01638 0.19097 0.18991 1.17437 0.81379 0.76372 0.39925 0.87413 0.92245 0.78403 0.05001 0.04584 0.21528 1.17430 0.81429 0.73232 0.62690 0.90918 0.76289 0.96435 0.07365 0.05413 0.21710 1.17429 0.81420 0.72416 0.63191 0.86738 0.91952 0.87961 0.12333 0.22064 0.10207 1.17436 0.81398 0.75197 0.55456 0.94014 0.91702 0.76186 0.17690 0.04639 0.23744 1.17433 0.81393 0.74866 0.56028 0.93944 0.90752 0.78276 0.12127 -0.00443 0.23228 1.17436 0.81400 0.75050 0.55883 0.91168 0.94081 0.76671 0.02448 0.17683 0.24231 1.17435 0.81396 0.75322 0.54260 0.89629 0.95182 0.77798 -0.05486 0.19613 0.21159 1.17439 0.81403 0.75543 0.53310 0.89487 0.95615 0.76313 -0.05874 0.16359 0.21781 1.17451 0.81395 0.74425 0.70122 0.82790 0.87938 0.81992 0.03125 0.02205 0.26315 1.17443 0.81429 0.74448 0.59206 0.71089 0.96387 0.90190 0.04002 0.24720 0.10865 1.17437 0.81406 0.75126 0.53903 0.94679 0.89077 0.78301 0.16011 -0.05568 0.23079 1.17454 0.81397 0.74793 0.69790 0.84718 0.85838 0.81531 0.00341 0.00722 0.26771 0.50854 0.24980 0.51259 0.25266 0.49927 0.19275 0.51028 0.27352 0.51210 0.28089 0.51681 0.24955 0.51588 0.26595 0.51784 0.25923 0.50940 0.21209 0.51190 0.23334 0.51434 0.29237 0.51682 0.26067 0.51257 0.23702 0.49084 0.17567 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 C C H H H H H H H H H H H H H H 0.020441 0.005673 -0.437156 -0.398303 -0.077518 0.351439 0.200348 0.284580 -0.004322 -0.042859 -0.329109 -0.457122 -0.374618 -0.276039 -0.360490 -0.263070 -0.213751 -0.277588 -0.297784 -0.234502 -0.233552 0.241661 0.234750 0.307980 0.216195 0.207010 0.233636 0.218176 0.222932 0.278510 0.254759 0.193287 0.222503 0.250413 0.333489 0.00000 -5.08532699e-01 3.84231952e-02 -4.59869166e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.2926 0.0977 -1.1689 1.7454 -152.1818 -127.1836 -147.5117 23.5511 7.8220 2.8743 -9.8894 15.1088 -5.2193 23.5511 7.8220 2.8743 8.0349 -89.9002 -19.3784 -51.5753 -6.6121 -44.4251 -14.9707 -19.9749 1.8278 -4.2454 -9285.0555 -5138.9052 -374.6300 863.1964 104.2477 1021.2600 175.7402 -148.5972 197.3024 -2069.6798 -1615.7114 -1030.0548 125.7348 -58.7481 199.3121 0 -828.541153 4.805E-9 3.415E-5 -7.3525447,11.2329999,-3.8804552,17.5096434,5.8154956,2.1369908 C01 [X(C16H14Br2N2O1)] -0.5085327 0.0384232 -0.4598692 @ 0.000009746 -0.000004376 -0.000001543 0.000004450 -0.000002397 0.000004454 0.000018457 -0.000039844 0.000013051 0.000019520 0.000015015 -0.000033205 -0.000053246 0.000042860 0.000003245 -0.000042518 -0.000060603 -0.000006183 0.000014749 0.000038828 -0.000006286 -0.000040716 -0.000048712 -0.000005769 0.000046202 -0.000090506 0.000029169 0.000021438 0.000044079 0.000000213 -0.000059518 -0.000061504 0.000006968 0.000045618 0.000085648 0.000095832 0.000003519 0.000094785 0.000004725 0.000028782 0.000024827 0.000009978 0.000102604 0.000001676 0.000019845 -0.000020562 0.000003128 -0.000003209 0.000054441 -0.000064704 -0.000000272 -0.000089513 0.000047747 -0.000006361 -0.000027152 -0.000017368 -0.000074808 -0.000050204 0.000046969 -0.000003801 0.000032695 -0.000057414 0.000007101 0.000011121 0.000022127 -0.000016531 -0.000011704 0.000010372 -0.000020473 0.000005959 -0.000003481 0.000018053 0.000000458 -0.000022169 -0.000020476 -0.000007587 -0.000031575 -0.000012966 -0.000004184 -0.000013836 0.000000779 0.000005582 -0.000007266 -0.000016422 -0.000015327 -0.000006087 0.000001103 0.000003339 -0.000000575 0.000001758 0.000000164 0.000007073 0.000003893 0.000011606 0.000011305 0.000004234 -0.000011848 -0.000002524 0.000008800 0.000006431 -0.000004529 0.000004855 -0.000012802 0.000043033 -0.000009748 395.9919999999998 AuxInfo=1/0/N:12,17,20,13,15,11,19,14,16,18,21,6,8,7,10,9,1,2,4,5,3/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,20.2/rA:35BrBrONN2C3C3C3C3C3CCC3C3C3C3C3C3CC3C3HHHHHHHHHHHHHH/rB:;;;;;s6;s6;s4s5s7;s5s8;s4;s11;s6;s7;s8;s10;s13;s1s14s17;s3s12;s15;s2s16s20;s11;s11;s4;s12;s12;s13;s14;s15;s16;s17;s19;s19;s20;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000292399 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C16H14Br2N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 395.9919999999998 0 1 AuxInfo=1/0/N:12,17,20,13,15,11,19,14,16,18,21,6,8,7,10,9,1,2,4,5,3/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,20.2/rA:35BrBrONN2C3C3C3C3C3CCC3C3C3C3C3C3CC3C3HHHHHHHHHHHHHH/rB:;;;;;s6;s6;s4s5s7;s5s8;s4;s11;s6;s7;s8;s10;s13;s1s14s17;s3s12;s15;s2s16s20;s11;s11;s4;s12;s12;s13;s14;s15;s16;s17;s19;s19;s20;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27207.inp" -scrdir="/scratch/" chk=000292399-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 000292399 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 12 12 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 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 3 3 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 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| 0.000252 0.000063 0.106556 0.029211 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.737523e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1458.1831543273 240 550 240 73 73 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 0 395.9919999999998 AuxInfo=1/0/N:12,17,20,13,15,11,19,14,16,18,21,6,8,7,10,9,1,2,4,5,3/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,20.2/rA:35BrBrONN2C3C3C3C3C3CCC3C3C3C3C3C3CC3C3HHHHHHHHHHHHHH/rB:;;;;;s6;s6;s4s5s7;s5s8;s4;s11;s6;s7;s8;s10;s13;s1s14s17;s3s12;s15;s2s16s20;s11;s11;s4;s12;s12;s13;s14;s15;s16;s17;s19;s19;s20;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 11.053183 0.000000 7.867256 11.061416 0.000000 5.597962 7.624140 4.378427 0.000000 6.685454 5.310698 6.261226 2.324896 0.000000 4.800997 6.258539 7.800719 3.763308 2.884529 0.000000 4.258146 7.026503 6.466856 2.475056 2.476703 1.438569 0.000000 6.263149 4.797213 8.310117 4.222744 2.494491 1.462732 2.499896 0.000000 5.453199 6.550742 5.617185 1.382159 1.342135 2.498484 1.476314 2.840905 0.000000 7.023092 4.257068 7.571159 3.607963 1.392598 2.481796 2.824633 1.440890 2.359354 0.000000 7.006090 7.680593 3.875290 1.473284 2.782757 4.999672 3.849500 5.145060 2.501466 4.173933 0.000000 7.335471 9.135503 2.500436 2.482229 4.266827 6.225084 4.931449 6.547631 3.780500 5.655040 1.541666 0.000000 4.235621 7.172282 8.773637 4.932483 4.310564 1.427075 2.458622 2.537478 3.798817 3.814810 6.274054 7.386649 0.000000 2.917491 8.441276 6.288670 2.926707 3.773369 2.477755 1.425827 3.806402 2.541338 4.249922 4.399023 5.118676 2.820529 0.000000 7.176988 4.237670 9.683734 5.640953 3.763069 2.549322 3.832796 1.424060 4.260552 2.462309 6.500437 7.930904 3.033210 5.024588 0.000000 8.441907 2.915580 8.402838 4.727001 2.403957 3.797276 4.252688 2.482016 3.638356 1.428621 4.946138 6.438510 5.015758 5.677490 2.829696 0.000000 2.926451 8.545252 8.650126 5.174019 5.157463 2.472047 2.847406 3.822380 4.323205 4.952438 6.621921 7.513045 1.400911 2.454310 4.433802 6.255133 0.000000 1.961979 9.092934 7.472348 4.323760 4.921893 2.839082 2.445435 4.301318 3.811859 5.108498 5.796435 6.481030 2.426632 1.398158 5.250019 6.515148 1.417348 0.000000 7.290785 9.604374 1.470454 3.099934 4.817314 6.513899 5.236542 6.912317 4.263683 6.119634 2.575684 1.542240 7.585608 5.291124 8.273438 6.933795 7.628015 6.568879 0.000000 8.550909 2.926371 10.337986 6.405522 4.240735 3.830029 4.967071 2.469117 5.073332 2.849911 7.015644 8.500059 4.435799 6.262669 1.403235 2.461063 5.835969 6.609036 8.884797 0.000000 9.089389 1.965359 9.736026 5.996947 3.684289 4.293241 5.109595 2.831916 4.797132 2.440062 6.323274 7.817799 5.240733 6.511509 2.427954 1.395480 6.599246 7.128563 8.265744 1.420022 0.000000 7.604976 6.982729 4.198955 2.094770 2.510496 5.058151 4.102160 4.953346 2.671904 3.815406 1.104641 2.200566 6.407835 4.875743 6.223473 4.373181 6.923811 6.247268 2.791702 6.577761 5.758137 0.000000 7.514697 7.539016 4.684064 2.127861 2.975101 5.303645 4.263096 5.325327 2.914874 4.286263 1.109373 2.190304 6.598082 4.897780 6.620071 4.920957 7.017643 6.262886 3.524581 7.043232 6.283093 1.769187 0.000000 4.916117 8.551492 4.180643 1.018831 3.244107 4.075215 2.656389 4.818102 2.081415 4.429375 2.140430 2.602982 5.033282 2.577653 6.237967 5.640327 4.996696 3.930732 3.142178 7.137061 6.857159 2.960927 2.728115 0.000000 6.887567 9.860724 2.673524 2.706357 4.800250 6.405644 5.029471 6.915719 4.082672 6.174428 2.193320 1.109351 7.448059 4.961508 8.327516 7.087152 7.404105 6.257464 2.168961 9.015500 8.442540 3.117025 2.594693 2.427380 0.000000 8.416556 9.387930 2.802397 3.416640 4.886662 7.120110 5.888273 7.294734 4.629356 6.260997 2.160767 1.108374 8.343029 6.172151 8.635998 6.856461 8.543431 7.545684 2.179502 9.071661 8.251815 2.581231 2.426181 3.636948 1.775842 0.000000 5.072137 6.956193 9.792133 5.903527 4.973278 2.188553 3.455869 2.779776 4.683046 4.202618 7.183166 8.367609 1.093609 3.913911 2.719533 5.191259 2.146148 3.410522 8.568335 4.071775 5.119989 7.229498 7.458150 6.078557 8.477197 9.291460 0.000000 2.983645 9.151807 5.427027 2.635950 4.139409 3.479766 2.204147 4.699982 2.802644 4.898909 4.023956 4.446297 3.913631 1.093852 5.996300 6.297191 3.431877 2.147677 4.582487 7.168349 7.271206 4.657335 4.593242 1.957926 4.145805 5.525432 5.006694 0.000000 6.971709 5.071707 10.368968 6.330974 4.674379 2.809680 4.232258 2.191880 4.957572 3.462938 7.329826 8.710227 2.738045 5.211615 1.094578 3.923934 4.083900 5.140934 9.001333 2.145764 3.411536 7.130973 7.482086 6.805373 9.026153 9.482308 2.060327 6.261059 0.000000 9.097432 3.050788 8.093774 4.763318 2.585356 4.648232 4.843017 3.458766 3.925469 2.167378 4.648123 6.091662 5.952951 6.238093 3.921649 1.092251 7.119443 7.222823 6.643448 3.462576 2.185897 3.952044 4.545900 5.746243 6.835559 6.348497 6.218474 6.709009 5.016025 0.000000 3.025483 9.301263 9.578772 6.244060 6.227778 3.462830 3.940766 4.708412 5.416565 5.935274 7.699834 8.547088 2.173176 3.441732 5.092614 7.181348 1.093384 2.184877 8.618280 6.484583 7.391391 8.012013 8.091169 6.009990 8.391196 9.590252 2.476071 4.325434 4.535912 8.093635 0.000000 8.011479 9.136768 2.140288 3.545800 4.774409 6.708024 5.570470 6.908071 4.492474 5.998582 2.848537 2.188303 7.853545 5.840524 8.194447 6.634626 8.050252 7.122665 1.111396 8.665736 7.945272 2.617126 3.799130 3.853230 3.093647 2.513413 8.764673 5.283347 8.985508 6.249991 9.059063 0.000000 6.325440 9.532508 2.044750 2.786606 4.592784 5.841462 4.554332 6.402874 3.830495 5.809663 2.823676 2.192216 6.795166 4.455113 7.764288 6.779888 6.737344 5.656892 1.102285 8.505047 8.047010 3.084883 3.873597 2.674430 2.554314 3.101517 7.794354 3.743320 8.397547 6.660417 7.689863 1.790427 0.000000 9.310691 3.024258 11.410502 7.490185 5.333377 4.721696 5.952619 3.460374 6.148698 3.942903 8.106479 9.591672 5.101979 7.191714 2.175782 3.446840 6.490581 7.404975 9.958277 1.093028 2.188726 7.652836 8.116362 8.203300 10.106877 10.154121 4.533782 8.140782 2.474988 4.364656 7.007172 9.715741 9.563965 0.000000 8.780472 11.317524 0.990621 4.936397 6.703560 8.497822 7.179353 8.899217 6.197242 8.040329 4.163128 2.710090 9.545067 7.102137 10.263169 8.754535 9.491790 8.333881 2.023492 10.824145 10.114634 4.426949 4.827979 4.835443 2.963293 2.599977 10.550598 6.258003 11.009617 8.331191 10.447462 2.413753 2.878713 11.899856 0.000000 C16H14Br2N2O 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 0 395.9919999999998 AuxInfo=1/0/N:12,17,20,13,15,11,19,14,16,18,21,6,8,7,10,9,1,2,4,5,3/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,20.2/rA:35BrBrONN2C3C3C3C3C3CCC3C3C3C3C3C3CC3C3HHHHHHHHHHHHHH/rB:;;;;;s6;s6;s4s5s7;s5s8;s4;s11;s6;s7;s8;s10;s13;s1s14s17;s3s12;s15;s2s16s20;s11;s11;s4;s12;s12;s13;s14;s15;s16;s17;s19;s19;s20;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2250126 0.0836471 0.0618797 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= 11628 NPrTT= 58423 LenC2= 10314 LenP2D= 32897. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 240 RedAO= T EigKep= 3.37D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 232 232 232 232 232 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 1 1 -828.251345829554 -828.297889077353 -0.046543247799 -828.483188790247 -0.185299712894 -828.448242163934 0.034946626314 -828.537637313020 -0.089395149086 -828.540820064023 -0.003182751003 -828.541037685796 -0.000217621773 -828.541177569828 -0.000139884032 -828.541182213779 -0.000004643951 -828.541182569304 -0.000000355525 -828.541182598490 -0.000000029186 -828.541182604235 -0.000000005745 -828.541182604499 -0.000000000264 -828.541182604579 -0.000000000080 -828.541182604599 -0.000000000020 -828.541182605 15 8.067616782571e+02 -4.832925721931e+03 1.739439706742e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=425390992. IVT= 194692 IEndB= 194692 NGot= 939524096 MDV= 521131745 LenX= 521131745 LenY= 521073704 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= 28920 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= 939523502 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=425206964. 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= 28920 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= 1.22D-14 1.00D-09 XBig12= 1.12D+03 1.62D+01. AX will form 107 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.22D-14 1.00D-09 XBig12= 2.23D+02 2.58D+00. 105 vectors produced by pass 2 Test12= 1.22D-14 1.00D-09 XBig12= 2.46D+00 2.57D-01. 105 vectors produced by pass 3 Test12= 1.22D-14 1.00D-09 XBig12= 2.87D-03 6.75D-03. 85 vectors produced by pass 4 Test12= 1.22D-14 1.00D-09 XBig12= 7.16D-07 7.52D-05. 16 vectors produced by pass 5 Test12= 1.22D-14 1.00D-09 XBig12= 7.58D-11 9.61D-07. 2 vectors produced by pass 6 Test12= 1.22D-14 1.00D-09 XBig12= 7.03D-15 5.47D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 525 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 254.35 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 414.166 -6.978 250.965 -6.544 -18.485 97.906 763.561 -2.670 477.796 -20.776 -48.770 152.449 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3283.400S 2018-04-10T02:56:50.000+02:00 -18.76520 -14.03578 -13.99451 -9.99343 -9.97997 -9.96561 -9.95349 -9.95155 -9.94824 -9.94655 -9.94378 -9.94251 -9.93912 -9.93465 -9.93058 -9.92411 -9.92205 -9.91592 -9.91561 -0.93117 -0.90509 -0.84563 -0.81842 -0.79446 -0.77003 -0.74930 -0.72805 -0.71044 -0.70886 -0.68565 -0.66174 -0.63075 -0.59906 -0.58727 -0.58248 -0.55815 -0.54453 -0.52052 -0.49868 -0.47332 -0.46378 -0.46195 -0.44340 -0.43935 -0.42684 -0.41727 -0.41515 -0.40319 -0.39752 -0.39618 -0.38836 -0.38774 -0.36871 -0.35498 -0.35389 -0.35057 -0.33961 -0.33348 -0.32605 -0.32221 -0.32156 -0.30374 -0.28502 -0.27966 -0.26784 -0.26208 -0.25386 -0.24704 -0.24394 -0.22543 -0.21685 -0.21287 -0.19189 -0.09006 -0.08463 -0.05948 -0.04856 -0.04609 -0.02388 0.01385 0.02033 0.03096 0.04384 0.04554 0.04805 0.05344 0.05678 0.05884 0.07272 0.07465 0.08613 0.09868 0.10975 0.11061 0.12786 0.12844 0.13736 0.13926 0.14199 0.14713 0.15694 0.16475 0.17142 0.17308 0.17589 0.18366 0.19482 0.19721 0.20812 0.21001 0.21730 0.22952 0.23674 0.24348 0.24730 0.25839 0.26446 0.26800 0.27389 0.27745 0.28060 0.29006 0.29140 0.29478 0.30858 0.31227 0.32097 0.32461 0.32827 0.33029 0.33870 0.33961 0.34411 0.34575 0.35834 0.36233 0.36556 0.37127 0.37688 0.38228 0.38715 0.39304 0.39816 0.39964 0.40417 0.40801 0.41354 0.41636 0.42188 0.43229 0.44496 0.45215 0.45452 0.45476 0.46417 0.47098 0.47385 0.47933 0.49061 0.51714 0.53129 0.53632 0.54424 0.55169 0.56207 0.57868 0.58251 0.61316 0.62859 0.63437 0.64094 0.64459 0.65728 0.67249 0.71432 0.72566 0.73034 0.75935 0.77986 0.78248 0.80398 0.81140 0.82231 0.83418 0.84802 0.86367 0.88371 0.91696 0.92269 0.93551 0.94130 0.95846 0.97518 0.98000 0.99086 0.99850 1.00374 1.02071 1.02259 1.05429 1.08592 1.11062 1.11431 1.13545 1.15436 1.16958 1.18772 1.21112 1.22691 1.27310 1.27759 1.28405 1.34215 1.35371 1.41091 1.46103 1.47572 1.57542 1.63437 7.46547 7.76503 22.24527 22.41946 22.46742 22.49364 22.54558 22.56390 22.57376 22.60587 22.62144 22.63332 22.66109 22.69467 22.70537 22.72911 22.76557 22.79109 31.51421 31.58714 41.47470 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 C C H H H H H H H H H H H H H H 0.020407 0.005680 -0.437156 -0.398306 -0.077466 0.351406 0.200282 0.284442 -0.004187 -0.043085 -0.329253 -0.457231 -0.374606 -0.275922 -0.360330 -0.262824 -0.213757 -0.277576 -0.297738 -0.234572 -0.233529 0.241693 0.234779 0.307973 0.216231 0.207029 0.233645 0.218172 0.222893 0.278432 0.254740 0.193282 0.222502 0.250454 0.333499 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Br Br O N N C C C C C C C C C C C C C C C C 0.020407 0.005680 -0.103657 -0.090333 -0.077466 0.351406 0.200282 0.284442 -0.004187 -0.043085 0.147218 -0.033971 -0.140961 -0.057750 -0.137437 0.015608 0.040984 -0.277576 0.118045 0.015882 -0.233529 0.00000 4.89092203e-01 1.92380494e-01 -4.41888344e-01 4.14165889e+02 -6.97790396e+00 2.50964728e+02 -6.54409908e+00 -1.84854882e+01 9.79063781e+01 -7.2931 -3.0879 -0.0006 -0.0005 0.0002 4.1282 4.5561 26.5196 33.4495 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 -0.9256 26.5073 33.4481 69.8248 80.2496 83.8237 86.9495 97.7354 125.0537 166.3679 181.8083 192.9526 222.6908 232.1656 263.5693 285.8974 286.9004 319.1791 338.8595 344.5676 354.5325 395.2642 439.5384 446.5867 469.8965 478.7920 518.4770 536.8888 547.4507 592.1599 606.0996 642.7797 674.1469 709.8976 717.9950 727.7944 771.1712 785.0086 811.6218 815.6763 837.4402 850.1658 865.2256 895.6859 913.4721 942.7679 946.4257 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