Gaussian 09 GINC-KIMIK2021 CBGUSER 000222279 EM64L-G09RevD.01 30-Nov-2017 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 216.0103999999999 0 1 AuxInfo=1/0/N:10,11,12,7,6,5,8,9,3,4,1,2/E:(1,2)/CRV:8.3,12.1/rA:27BrO1CCCCCCC3CCCHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5s6;s1s5;s2s4s8;s3;s3;s4;s5;s6;s6;s7;s7;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2405.inp" -scrdir="/scratch/" chk=000222279.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 000222279 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 79 16 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 78.9183361 15.9949146 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 3 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 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 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 10 10 10 11 11 11 12 12 12 8 9 4 5 10 11 6 9 12 7 8 13 7 14 15 16 17 9 18 19 20 21 22 23 24 25 26 27 1.9496 1.1968 1.5822 1.5853 1.5267 1.5303 1.5587 1.5526 1.505 1.5511 1.5465 1.0957 1.5505 1.1003 1.1017 1.101 1.1021 1.5476 1.1108 1.0968 1.0952 1.0963 1.0979 1.0963 1.0944 1.0999 1.0978 1.0963 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 5 5 10 3 3 3 6 6 9 3 3 3 7 7 8 4 4 4 7 7 14 5 5 5 6 6 16 1 1 1 5 5 9 2 2 4 3 3 3 19 19 20 3 3 3 22 22 23 4 4 4 25 25 26 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 5 10 11 10 11 11 6 9 12 9 12 12 7 8 13 8 13 13 7 14 15 14 15 15 6 16 17 16 17 17 5 9 18 9 18 18 4 8 8 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 92.96 114.453 113.7003 113.4543 113.869 108.0203 102.8265 100.9923 117.6646 103.4633 115.5579 114.2578 101.938 101.0363 115.5236 109.1599 114.0385 113.7848 103.9082 110.9177 111.7441 112.0482 112.0916 106.2591 103.808 112.9857 110.7546 112.1826 111.6623 105.6092 115.403 111.372 105.0446 102.4412 111.8444 110.895 128.5904 125.9834 105.4232 110.972 113.2561 111.0311 106.6996 107.5423 107.0463 110.9374 111.0125 114.1394 107.0721 106.0011 107.2972 111.2249 111.6913 111.7103 106.7103 107.7169 107.5383 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 5 5 5 10 10 10 11 11 11 4 4 4 10 10 10 11 11 11 4 4 4 5 5 5 11 11 11 4 4 4 5 5 5 10 10 10 3 3 3 9 9 9 12 12 12 3 3 6 6 12 12 3 3 3 6 6 6 9 9 9 3 3 3 8 8 8 13 13 13 3 3 3 7 7 7 13 13 13 4 4 4 14 14 14 15 15 15 1 1 5 5 18 18 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 9 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122.9673 52.0529 -128.5318 175.9756 -4.6092 -64.5469 114.8683 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 162 162 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 27 27 27 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= 5151 NPrTT= 25258 LenC2= 5081 LenP2D= 18226. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 151 RedAO= T EigKep= 1.59D-03 NBF= 151 NBsUse= 151 1.00D-06 EigRej= -1.00D+00 NBFU= 151 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00297 0.00348 0.00413 0.00603 0.00686 0.01888 0.01993 0.02319 0.02914 0.03734 0.03890 0.04060 0.04335 0.04677 0.04772 0.05211 0.05228 0.05304 0.05396 0.05499 0.05649 0.05680 0.05714 0.05818 0.06181 0.06775 0.06981 0.07124 0.07849 0.08251 0.09051 0.09578 0.10587 0.11420 0.13118 0.13340 0.14913 0.15959 0.16000 0.16000 0.16000 0.16000 0.16011 0.16050 0.16089 0.17477 0.18216 0.20711 0.21798 0.22211 0.25052 0.25349 0.26443 0.26901 0.27737 0.28484 0.29462 0.29668 0.32043 0.32625 0.33442 0.33478 0.33621 0.33694 0.33735 0.33913 0.33960 0.34051 0.34090 0.34093 0.34135 0.34194 0.34290 0.34346 0.83311 RFO step: Lambda=-7.91326445D-07. 1 2 3 0.00129833 0.00000129 0.00000000 0.00000124 0.00000041 0.00000041 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 3.83026 2.36018 2.99574 3.00035 2.92145 2.93159 2.98673 2.91652 2.88240 2.93793 2.92373 2.08176 2.96269 2.08823 2.08617 2.08192 2.08406 2.93605 2.08242 2.08927 2.08196 2.09086 2.08855 2.09026 2.08707 2.08691 2.08774 2.08839 1.63841 1.99197 1.98096 1.97268 1.99966 1.87656 1.77895 1.76098 2.08376 1.78931 2.01095 1.99775 1.79070 1.75143 2.00893 1.90270 2.00585 1.97904 1.82441 1.90115 1.94460 1.95729 1.96504 1.87165 1.79952 1.94520 1.93134 1.96244 1.95123 1.87504 2.03194 1.96786 1.77950 1.79255 1.96852 1.92844 2.22410 2.21283 1.84626 1.92215 1.98411 1.92075 1.87937 1.87415 1.87946 1.92076 1.92823 1.98885 1.87381 1.86464 1.88299 1.92685 1.94536 1.93880 1.86845 1.88935 1.89266 -0.91244 0.92791 3.13277 1.13627 2.97662 -1.10170 -2.98838 -1.14803 1.05683 0.96289 -0.99794 -3.12877 -1.10177 -3.06260 1.08976 3.02347 1.06264 -1.06819 1.20592 -0.90468 -3.01437 3.05099 0.94039 -1.16930 -1.00789 -3.11849 1.05501 -1.34693 2.87004 0.74691 3.08184 1.01563 -1.10751 0.87333 -1.19288 2.96717 0.55909 -1.53593 2.68602 -1.25903 2.92913 0.86789 2.84263 0.74761 -1.31364 2.60038 -0.53917 -1.85072 1.29291 0.33945 -2.80010 -3.05810 -0.98390 1.12893 1.09870 -3.11028 -0.99746 -0.96992 1.10428 -3.06608 -0.64633 -2.75530 1.44255 1.19967 -0.90930 -2.99464 -2.83987 1.33436 -0.75099 2.85145 0.69267 -1.38330 0.97860 -1.18018 3.02704 -1.27992 2.84449 0.76852 0.05127 2.14844 -2.02384 2.10826 -2.07775 0.03315 -2.06216 0.03501 2.14592 0.84825 -2.29537 3.04907 -0.09455 -1.13032 2.00925 0.00021 -0.00016 0.00007 0.00013 -0.00011 0.00015 0.00018 0.00003 0.00006 0.00004 0.00014 0.00004 0.00007 0.00004 0.00003 0.00005 0.00004 0.00001 -0.00009 0.00004 0.00011 0.00004 0.00006 0.00006 0.00004 0.00006 0.00010 0.00004 0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00000 -0.00004 0.00001 0.00001 -0.00002 0.00001 0.00002 0.00001 -0.00002 0.00003 -0.00002 -0.00003 0.00004 0.00000 -0.00003 -0.00002 0.00004 0.00000 0.00000 0.00001 0.00002 -0.00004 0.00002 0.00003 -0.00004 -0.00001 0.00001 0.00001 0.00000 -0.00005 0.00003 -0.00008 0.00004 0.00004 -0.00001 0.00001 0.00000 -0.00001 0.00002 0.00000 0.00004 0.00002 0.00007 -0.00004 -0.00006 -0.00004 0.00004 0.00008 -0.00001 -0.00006 -0.00002 -0.00004 0.00000 -0.00002 0.00002 -0.00001 -0.00003 0.00001 -0.00002 -0.00004 0.00000 0.00001 0.00004 0.00000 0.00001 0.00004 -0.00001 0.00001 0.00004 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00002 0.00002 0.00001 0.00002 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00002 -0.00001 0.00002 0.00003 -0.00001 0.00002 0.00001 -0.00003 0.00000 0.00002 0.00001 -0.00002 -0.00003 -0.00002 -0.00002 -0.00001 -0.00001 -0.00002 0.00003 0.00003 0.00002 0.00003 0.00003 0.00003 0.00002 -0.00002 0.00004 -0.00001 -0.00005 0.00001 0.00000 -0.00004 0.00002 -0.00002 -0.00003 -0.00004 -0.00001 -0.00002 -0.00003 0.00002 0.00001 0.00000 -0.00002 0.00002 0.00001 -0.00003 0.00001 0.00000 0.00000 0.00004 0.00003 0.00000 0.00000 -0.00001 0.00000 -0.00005 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 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 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 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-0.00023 0.00065 0.00031 0.00029 0.00118 0.00083 0.00013 0.00037 -0.00001 0.00023 -0.00015 0.00009 3.83124 2.35997 2.99590 3.00089 2.92107 2.93201 2.98765 2.91636 2.88249 2.93800 2.92419 2.08182 2.96291 2.08829 2.08620 2.08204 2.08414 2.93562 2.08220 2.08932 2.08221 2.09093 2.08866 2.09035 2.08712 2.08703 2.08796 2.08843 1.63857 1.99182 1.98096 1.97251 1.99999 1.87644 1.77823 1.76149 2.08397 1.78909 2.01060 1.99826 1.79027 1.75178 2.00940 1.90223 2.00557 1.97938 1.82448 1.90085 1.94414 1.95775 1.96515 1.87174 1.79957 1.94569 1.93080 1.96297 1.95137 1.87441 2.03173 1.96780 1.77942 1.79277 1.96801 1.92910 2.22379 2.21292 1.84647 1.92211 1.98405 1.92079 1.87919 1.87440 1.87946 1.92098 1.92832 1.98926 1.87357 1.86432 1.88277 1.92705 1.94583 1.93875 1.86809 1.88934 1.89238 -0.91304 0.92701 3.13312 1.13551 2.97557 -1.10151 -2.98944 -1.14938 1.05672 0.96360 -0.99672 -3.12845 -1.10091 -3.06124 1.09022 3.02437 1.06404 -1.06768 1.20728 -0.90302 -3.01270 3.05236 0.94206 -1.16762 -1.00632 -3.11662 1.05689 -1.34404 2.87303 0.74983 3.08434 1.01823 -1.10498 0.87592 -1.19020 2.96978 0.55955 -1.53590 2.68640 -1.25885 2.92888 0.86799 2.84255 0.74710 -1.31379 2.60092 -0.53887 -1.85085 1.29254 0.33902 -2.80077 -3.05674 -0.98255 1.13020 1.10124 -3.10775 -0.99500 -0.96720 1.10700 -3.06344 -0.64646 -2.75633 1.44236 1.19960 -0.91027 -2.99477 -2.84009 1.33322 -0.75127 2.85063 0.69188 -1.38476 0.97824 -1.18051 3.02604 -1.27978 2.84465 0.76801 0.05111 2.14917 -2.02346 2.10803 -2.07710 0.03346 -2.06187 0.03619 2.14675 0.84838 -2.29500 3.04907 -0.09431 -1.13047 2.00934 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000207 0.000044 0.007924 0.001298 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.335256e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 10 10 10 11 11 11 12 12 12 8 9 4 5 10 11 6 9 12 7 8 13 7 14 15 16 17 9 18 19 20 21 22 23 24 25 26 27 2.0269 1.249 1.5853 1.5877 1.546 1.5513 1.5805 1.5434 1.5253 1.5547 1.5472 1.1016 1.5678 1.105 1.104 1.1017 1.1028 1.5537 1.102 1.1056 1.1017 1.1064 1.1052 1.1061 1.1044 1.1043 1.1048 1.1051 -DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 4 4 4 5 5 10 3 3 3 6 6 9 3 3 3 7 7 8 4 4 4 7 7 14 5 5 5 6 6 16 1 1 1 5 5 9 2 2 4 3 3 3 19 19 20 3 3 3 22 22 23 4 4 4 25 25 26 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 5 10 11 10 11 11 6 9 12 9 12 12 7 8 13 8 13 13 7 14 15 14 15 15 6 16 17 16 17 17 5 9 18 9 18 18 4 8 8 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 93.8742 114.1316 113.5005 113.0262 114.5721 107.5193 101.9265 100.8965 119.3904 102.5201 115.2189 114.4629 102.5995 100.3494 115.1035 109.0164 114.9269 113.3904 104.5309 108.9278 111.4172 112.1446 112.5883 107.2376 103.1048 111.4519 110.6578 112.4397 111.797 107.4322 116.4216 112.7503 101.9576 102.7056 112.7876 110.4916 127.4315 126.7856 105.7827 110.1311 113.681 110.0507 107.6802 107.3811 107.685 110.0512 110.4797 113.9527 107.3616 106.8361 107.8872 110.4002 111.4607 111.0853 107.0542 108.252 108.4417 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 5 5 5 10 10 10 11 11 11 4 4 4 10 10 10 11 11 11 4 4 4 5 5 5 11 11 11 4 4 4 5 5 5 10 10 10 3 3 3 9 9 9 12 12 12 3 3 6 6 12 12 3 3 3 6 6 6 9 9 9 3 3 3 8 8 8 13 13 13 3 3 3 7 7 7 13 13 13 4 4 4 14 14 14 15 15 15 1 1 5 5 18 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 9 9 9 9 9 6 9 12 6 9 12 6 9 12 7 8 13 7 8 13 7 8 13 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 7 14 15 7 14 15 7 14 15 2 8 2 8 2 8 25 26 27 25 26 27 25 26 27 6 16 17 6 16 17 6 16 17 1 9 18 1 9 18 1 9 18 5 16 17 5 16 17 5 16 17 2 4 2 4 2 -52.2787 53.1651 179.4947 65.1037 170.5476 -63.1228 -171.2213 -65.7775 60.5521 55.1694 -57.1779 -179.2655 -63.1266 -175.4739 62.4385 173.2319 60.8846 -61.2029 69.0944 -51.8344 -172.7105 174.8089 53.8802 -66.9959 -57.7476 -178.6763 60.4475 -77.1732 164.4414 42.7949 176.5765 58.1911 -63.4555 50.0381 -68.3473 170.0062 32.0338 -88.0021 153.8974 -72.1372 167.8269 49.7264 162.8705 42.8346 -75.2659 148.9906 -30.8923 -106.0387 74.0785 19.449 -160.4338 -175.2162 -56.3731 64.6827 62.9509 -178.206 -57.1503 -55.5725 63.2706 -175.6737 -37.0322 -157.8669 82.6518 68.7359 -52.0988 -171.5801 -162.7123 76.453 -43.0283 163.3762 39.687 -79.2571 56.0698 -67.6194 173.4364 -73.3338 162.977 44.0328 2.9377 123.0966 -115.9574 120.7945 -119.0466 1.8995 -118.153 2.0059 122.9519 48.6009 -131.5153 174.6991 -5.4171 -64.7624 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 216.0103999999999 AuxInfo=1/0/N:10,11,12,7,6,5,8,9,3,4,1,2/E:(1,2)/CRV:8.3,12.1/rA:27BrO1CCCCCCC3CCCHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5s6;s1s5;s2s4s8;s3;s3;s4;s5;s6;s6;s7;s7;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.292474 0.000000 4.232655 3.535454 0.000000 4.006940 2.482204 1.582247 0.000000 2.962990 3.579586 1.585273 2.296878 0.000000 3.891759 3.325925 2.455203 1.558689 2.440906 0.000000 3.251626 3.976269 2.436453 2.448554 1.551109 1.550510 0.000000 1.949554 2.450282 2.417330 2.466506 1.546528 2.950495 2.524344 0.000000 2.897351 1.196849 2.418896 1.552641 2.412032 2.442766 2.902784 1.547555 0.000000 5.499142 4.935873 1.526692 2.614222 2.602011 2.996401 2.946063 3.834277 3.839617 0.000000 4.835265 3.797050 1.530296 2.606111 2.611167 3.865875 3.853558 2.896585 2.937601 2.473475 0.000000 5.340664 2.976198 2.641889 1.504958 3.753081 2.591995 3.828143 3.822081 2.568188 3.248577 3.212640 0.000000 3.339844 4.529710 2.282691 3.342894 1.095745 3.428089 2.234116 2.226944 3.405100 2.948209 2.975890 4.745552 0.000000 4.958593 4.250039 2.938791 2.205663 3.229089 1.100348 2.212632 3.983355 3.422227 2.934539 4.377975 2.751492 4.098252 0.000000 3.752809 3.142849 3.409784 2.217147 3.192489 1.101749 2.214239 3.277057 2.589986 4.090640 4.699432 3.017906 4.192173 1.761665 0.000000 2.735847 4.206085 3.421352 3.255398 2.225267 2.214782 1.100971 2.752015 3.299477 4.037175 4.729767 4.637285 2.722500 2.934343 2.381976 0.000000 4.204629 5.023154 2.863083 3.185142 2.198186 2.209109 1.102068 3.488696 3.917548 2.793546 4.307827 4.412325 2.500424 2.371251 2.975570 1.754894 0.000000 2.481700 2.856089 2.829002 3.190176 2.214496 3.963234 3.508522 1.110788 2.203399 4.262153 2.708918 4.373091 2.526309 4.947141 4.342946 3.770680 4.364238 0.000000 6.346933 5.254259 2.175406 2.939220 3.552941 3.546805 3.866192 4.586647 4.293569 1.096800 2.719444 3.035883 3.979224 3.299972 4.583653 4.966839 3.752206 4.945884 0.000000 5.594430 5.274915 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-1.15450 -0.41346 -0.64389 0.84577 -1.04671 0.35189 0.24669 0.42447 0.84591 -0.03880 -0.20272 -0.42126 0.10460 0.28415 0.36506 -0.17227 -0.03085 -0.01366 0.00176 -0.01798 -0.10654 -0.00630 0.03104 0.02321 0.09577 0.06903 0.03957 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.21241 0.77404 0.99928 1.33870 1.32321 0.22280 0.52264 0.49008 0.02158 0.03406 0.02935 1.13245 0.85917 0.97870 0.82991 1.21410 1.15769 1.03429 0.32176 0.24114 0.33597 1.17439 0.81397 0.72044 0.49746 0.85563 0.84319 0.86316 -0.04782 0.00730 -0.06334 1.17434 0.81385 0.72035 0.53107 0.85302 0.88538 0.85051 -0.02544 -0.02961 -0.03023 1.17437 0.81400 0.72359 0.59199 0.82845 0.89902 0.87603 0.02247 0.18670 0.06746 1.17428 0.81416 0.72015 0.64408 0.92774 0.86051 0.87450 0.27521 0.11871 0.13421 1.17427 0.81418 0.72049 0.63040 0.93743 0.87866 0.84977 0.26344 0.13026 0.08961 1.17445 0.81387 0.71469 0.83854 0.76013 0.88735 0.92812 0.09712 0.14238 0.32729 1.17463 0.81365 0.78996 0.33606 0.87931 0.87442 0.71155 0.08143 0.05231 0.15605 1.17419 0.81422 0.72320 0.71994 0.88531 0.91841 0.92904 0.16700 0.22442 0.23943 1.17419 0.81422 0.72194 0.71878 0.92875 0.92497 0.87973 0.24109 0.24109 0.14854 1.17416 0.81428 0.72191 0.72710 0.91288 0.90043 0.93292 0.21067 0.18017 0.25193 0.51984 0.21145 0.51613 0.23390 0.51573 0.23439 0.51279 0.23650 0.51736 0.24569 0.50571 0.15429 0.51373 0.26340 0.51730 0.24142 0.51338 0.26183 0.51300 0.25973 0.51338 0.25854 0.51809 0.24695 0.50931 0.24988 0.51343 0.25602 0.51383 0.26772 3.9928 -2.0238 -0.0846 4.4772 -89.2670 -87.4218 -78.4887 2.9497 1.2326 -0.8989 -4.2078 -2.3626 6.5705 2.9497 1.2326 -0.8989 81.1811 15.3072 -2.4526 34.9142 5.5943 -7.7536 19.9197 9.2552 -3.1188 0.5449 -1642.8548 -809.6404 -574.2025 -66.4126 31.8152 -74.7924 -6.3318 0.5053 -1.3191 -423.6963 -365.7885 -220.0966 5.0495 11.4328 -32.7446 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 0 216.0103999999999 AuxInfo=1/0/N:10,11,12,7,6,5,8,9,3,4,1,2/E:(1,2)/CRV:8.3,12.1/rA:27BrO1CCCCCCC3CCCHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5s6;s1s5;s2s4s8;s3;s3;s4;s5;s6;s6;s7;s7;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.397262 0.000000 4.317869 3.581146 0.000000 4.120972 2.507000 1.585277 0.000000 3.048415 3.642038 1.587718 2.318205 0.000000 4.002308 3.347598 2.459004 1.580512 2.445461 0.000000 3.348538 4.028294 2.452504 2.489860 1.554683 1.567788 0.000000 2.026889 2.509552 2.407737 2.469884 1.547171 2.946164 2.525529 0.000000 2.992974 1.248951 2.412481 1.543358 2.421796 2.436712 2.915374 1.553692 0.000000 5.602408 4.990654 1.545967 2.628126 2.613632 3.002764 2.963709 3.842012 3.847227 0.000000 4.927038 3.871193 1.551333 2.623177 2.641206 3.894509 3.893430 2.919128 2.963069 2.498111 0.000000 5.465628 2.987223 2.685699 1.525302 3.800641 2.622766 3.885128 3.849964 2.580344 3.295125 3.263127 0.000000 3.405266 4.593076 2.284405 3.365590 1.101619 3.446826 2.252610 2.227233 3.414886 2.963194 2.986755 4.795323 0.000000 5.077742 4.261695 2.919368 2.202774 3.223051 1.105044 2.232751 3.973676 3.407430 2.905481 4.376273 2.753816 4.107951 0.000000 3.872795 3.148812 3.415660 2.234052 3.206858 1.103952 2.237469 3.283320 2.588119 4.098630 4.731162 3.028937 4.221603 1.778437 0.000000 2.789343 4.225559 3.421097 3.281268 2.209888 2.233904 1.101705 2.721831 3.286872 4.054798 4.748690 4.679468 2.726730 2.979924 2.412620 0.000000 4.296551 5.074850 2.881188 3.224271 2.200688 2.226711 1.102836 3.490401 3.928502 2.809567 4.344364 4.470876 2.520777 2.394074 2.998210 1.777068 0.000000 2.499630 2.899563 2.825623 3.184170 2.220083 3.954671 3.508954 1.101968 2.197047 4.281018 2.735522 4.395045 2.528219 4.931029 4.338517 3.733881 4.368682 0.000000 6.454657 5.301417 2.188349 2.954212 3.567037 3.576149 3.904178 4.591124 4.299857 1.105595 2.712155 3.083293 3.989710 3.298763 4.611091 5.004140 3.793863 4.952361 0.000000 5.716583 5.325872 2.229799 2.873781 2.867847 2.651711 2.615222 4.206236 4.183413 1.101727 3.495753 3.566177 3.267257 2.272018 3.725654 3.676384 2.176669 4.856333 1.782135 0.000000 5.957142 5.768837 2.187949 3.574770 2.917585 3.915678 3.493528 4.253035 4.584951 1.106438 2.734079 4.332864 2.844276 3.877847 5.012862 4.507917 3.167258 4.517534 1.782524 1.782870 0.000000 5.937592 4.396120 2.191763 3.014491 3.586979 4.376624 4.642991 3.913574 3.633524 2.650338 1.105210 3.137928 3.976685 4.648276 5.228443 5.586386 4.996446 3.770189 2.392169 3.693109 2.953933 0.000000 5.215762 4.762941 2.197925 3.563290 2.886860 4.628057 4.283562 3.343164 3.808589 2.810278 1.106119 4.331883 2.805121 5.097535 5.519844 5.092553 4.582299 2.964699 3.158901 3.831374 2.589614 1.781733 0.000000 4.557924 3.244105 2.239995 2.811663 2.979327 4.207203 4.287018 2.648466 2.595790 3.492802 1.104432 3.403984 3.408589 4.869613 4.843720 4.974837 4.948522 2.210180 3.699897 4.403242 3.800131 1.774354 1.787093 0.000000 5.593187 2.815331 3.613211 2.172659 4.469566 2.906058 4.344025 4.274757 2.810683 4.302346 4.226227 1.104346 5.533693 3.070992 2.900037 4.953316 5.025998 4.892131 4.139529 4.421443 5.362551 4.162124 5.310198 4.178737 0.000000 5.865441 3.125644 2.953398 2.186354 4.227012 3.579916 4.654014 4.115268 2.886018 3.652418 2.963853 1.104784 5.126623 3.791481 4.012669 5.464068 5.260698 4.393820 3.275857 4.191515 4.558734 2.613320 4.053086 2.950652 1.776445 0.000000 6.271538 4.061247 3.007932 2.181905 4.248296 2.872110 4.142424 4.634808 3.534031 3.064238 3.710921 1.105129 5.166164 2.562082 3.417974 5.040997 4.474807 5.224420 2.620692 3.177019 4.132285 3.397417 4.686640 4.117742 1.790354 1.792850 0.000000 1.1979824 0.4793667 0.4409922 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= 151 151 151 151 151 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 5151 NPrTT= 25258 LenC2= 5075 LenP2D= 18163. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 151 RedAO= T EigKep= 1.65D-03 NBF= 151 NBsUse= 151 1.00D-06 EigRej= -1.00D+00 NBFU= 151 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= 150 150 150 150 150 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -477.730896249847 -477.771891449843 -0.040995199996 -477.973887600187 -0.201996150343 -477.992914357797 -0.019026757610 -478.022465064300 -0.029550706503 -478.023601072349 -0.001136008049 -478.023621946718 -0.000020874370 -478.023625229565 -0.000003282846 -478.023625569028 -0.000000339463 -478.023625580076 -0.000000011049 -478.023625581405 -0.000000001329 -478.023625581438 -0.000000000033 -478.023625581459 -0.000000000021 -478.023625581 13 4.672065771183e+02 -2.611677382676e+03 9.137076435881e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=67699673. IVT= 88819 IEndB= 88819 NGot= 939524096 MDV= 873580252 LenX= 873580252 LenY= 873557010 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= 11476 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 1.57087180e+00 -7.96216469e-01 -3.33031345e-02 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 35 8 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 -0.023081294 -0.005853605 -0.003881135 -0.039563148 0.070352287 0.002666905 -0.011080151 -0.001235197 -0.003456198 0.001779240 0.001367475 0.005169465 0.002108226 -0.000859035 -0.003018530 -0.002802404 0.000791840 -0.004539676 -0.002369288 -0.009646407 -0.003913194 0.015567276 -0.003334011 0.009675710 0.043206645 -0.063126246 -0.002615330 0.002294553 -0.001424539 -0.006281010 0.001641099 0.003477457 0.004800062 0.001962509 0.008897869 -0.001120845 0.000014761 -0.003028912 0.002959960 0.003865012 0.000932980 -0.000103274 -0.001545450 0.001700537 -0.000389317 -0.001652763 0.000102978 0.002192613 0.001716884 -0.000651567 0.001121353 -0.000398705 0.000579657 -0.005661127 0.003954199 0.004216175 0.001814115 -0.000211517 -0.001703026 -0.004608328 0.001072908 -0.004537238 0.004672489 0.004724267 0.002231400 -0.000371750 0.000862885 -0.005584320 0.003316054 -0.005287612 0.003794361 0.002250035 -0.001936631 0.002157865 -0.001877375 0.000433912 0.002323358 0.004487238 0.004724588 -0.001942137 -0.003288914 0.070352287 0.013233164 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -478.031397082690 -478.031456619725 -0.000059537035 -478.031427720057 0.000028899668 -478.031467229518 -0.000039509461 -478.031468229937 -0.000001000419 -478.031468290626 -0.000000060689 -478.031468297629 -0.000000007004 -478.031468297729 -0.000000000100 -478.031468297752 -0.000000000022 -478.031468297759 -0.000000000007 -478.031468298 10 4.666864222095e+02 -2.596180273966e+03 9.062754368695e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=67699673. IVT= 88819 IEndB= 88819 NGot= 939524096 MDV= 873580252 LenX= 873580252 LenY= 873557010 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= 11476 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 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 -18.769623 -9.997776 -9.964111 -9.935891 -9.929313 -9.926347 -9.911013 -9.904650 -9.899349 -9.898107 -9.891823 -0.966081 -0.824167 -0.747341 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1.062186 1.075819 1.091126 1.124096 1.131415 1.138793 1.154296 1.179407 1.204698 1.218212 1.231291 1.241012 1.263868 1.301760 1.334127 1.370141 1.475889 1.714209 7.305331 22.405935 22.544634 22.585619 22.603763 22.618183 22.642278 22.657595 22.671419 22.672399 22.701526 41.549355 29.116341 15.954779 15.957226 15.959911 15.957093 15.957634 15.957515 15.957388 15.955982 15.955956 15.955959 2.654111 1.301519 0.834209 1.372118 1.314829 1.278198 1.401839 1.440000 1.370326 1.443287 1.277691 1.256041 1.220637 1.003359 1.257839 1.160942 1.236958 1.370814 1.062438 1.420376 1.129220 1.149802 1.273261 1.112684 1.467453 1.231615 1.308811 1.378905 1.318167 1.444753 1.344478 0.871524 0.807731 2.141492 1.810941 1.557110 0.510014 0.569823 0.579014 0.810080 0.924967 1.216801 1.122523 1.288159 1.067753 1.109467 1.332263 1.209636 1.277094 1.055630 1.080794 1.016276 1.112452 1.073885 1.256446 1.374979 1.321545 1.331542 1.294482 1.322110 1.326583 1.363259 1.205492 1.543446 1.276187 1.509655 1.477340 1.850296 1.511753 1.588391 1.375155 1.772246 1.910210 2.103571 1.865665 1.863780 2.132265 2.063877 2.149890 2.217750 1.721683 1.889938 2.159322 1.648569 2.138187 1.719412 1.674044 2.164824 1.671824 2.252230 2.135973 2.126761 1.888495 1.923444 1.942717 1.858511 1.962348 2.192537 2.181384 2.414906 2.549705 2.692268 2.662130 2.830658 3.069308 3.075231 2.931443 3.015844 3.030890 2.698947 3.055232 2.815818 2.802808 2.709109 2.658341 2.755535 2.816468 2.621045 2.891215 2.895550 2.859954 2.935749 2.813611 2.784999 2.897480 2.956011 2.972593 5.155960 3.372809 57.416308 57.402595 57.411462 57.395211 57.405288 57.397438 57.389533 57.391775 57.379692 57.390994 105.841199 4.666864222095D+02 PT1033.800S 2017-11-30T21:52:39.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 Br O 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 0.031849 -0.105167 0.335609 0.256771 -0.184076 -0.543558 -0.488512 -0.683937 0.130640 -0.795171 -0.793291 -0.826451 0.268710 0.249972 0.249881 0.250717 0.236953 0.339992 0.222865 0.241283 0.224789 0.227276 0.228081 0.234959 0.240811 0.230553 0.218451 0.00000 -9.92635 -9.91101 -9.90465 -9.89935 -9.89811 -9.89182 -0.96608 -0.82417 -0.74734 -0.70394 -0.69211 -0.67310 -0.62458 -0.61266 -0.57700 -0.53826 -0.49646 -0.45864 -0.44633 -0.43912 -0.42368 -0.40656 -0.38181 -0.37216 -0.36638 -0.36454 -0.35876 -0.35028 -0.34610 -0.33939 -0.32550 -0.31484 -0.31175 -0.30333 -0.29612 -0.28875 -0.27121 -0.24542 -0.24160 -0.20541 -0.09369 -0.03222 0.03674 0.04716 0.05463 0.06801 0.07818 0.09035 0.09655 0.10219 0.10494 0.11297 0.11975 0.12564 0.12776 0.14031 0.14572 0.15381 0.15566 0.15906 0.16864 0.17948 0.18597 0.19157 0.20030 0.20411 0.22008 0.22524 0.23482 0.24461 0.26024 0.26097 0.27376 0.28305 0.30287 0.30608 0.31277 0.33876 0.34569 0.35399 0.36095 0.38266 0.38497 0.39530 0.40236 0.41130 0.41632 0.42772 0.43423 0.45275 0.46076 0.47305 0.48464 0.49244 0.49720 0.52271 0.53852 0.54306 0.56794 0.57072 0.59907 0.60918 0.65664 0.73061 0.75360 0.78882 0.82953 0.86170 0.86891 0.89386 0.92293 0.94799 0.96945 0.98805 1.01127 1.05367 1.06219 1.07582 1.09113 1.12410 1.13142 1.13879 1.15430 1.17941 1.20470 1.21821 1.23129 1.24101 1.26387 1.30176 1.33413 1.37014 1.47589 1.71421 7.30533 22.40594 22.54463 22.58562 22.60376 22.61818 22.64228 22.65760 22.67142 22.67240 22.70153 41.54936 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 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 -18.76962 -9.99778 -9.96411 -9.93589 -9.92931 -9.92635 -9.91101 -9.90465 -9.89935 -9.89811 -9.89182 -0.96608 -0.82417 -0.74734 -0.70394 -0.69211 -0.67310 -0.62458 -0.61266 -0.57700 -0.53826 -0.49646 -0.45864 -0.44633 -0.43912 -0.42368 -0.40656 -0.38181 -0.37216 -0.36638 -0.36454 -0.35876 -0.35028 -0.34610 -0.33939 -0.32550 -0.31484 -0.31175 -0.30333 -0.29612 -0.28875 -0.27121 -0.24542 -0.24160 -0.20541 -0.09369 -0.03222 0.03674 0.04716 0.05463 0.06801 0.07818 0.09035 0.09655 0.10219 0.10494 0.11297 0.11975 0.12564 0.12776 0.14031 0.14572 0.15381 0.15566 0.15906 0.16864 0.17948 0.18597 0.19157 0.20030 0.20411 0.22008 0.22524 0.23482 0.24461 0.26024 0.26097 0.27376 0.28305 0.30287 0.30608 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6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.21420 0.77020 0.97964 1.33414 1.33209 0.23397 0.53060 0.51481 0.02098 0.03483 0.03065 1.13255 0.85909 0.98139 0.85653 1.21542 1.12619 1.02288 0.34559 0.26200 0.34920 1.17444 0.81396 0.71965 0.51651 0.84944 0.83747 0.85664 -0.03909 0.01592 -0.05499 1.17438 0.81385 0.72062 0.54457 0.85002 0.88050 0.84379 -0.02192 -0.01917 -0.02337 1.17438 0.81401 0.72415 0.59923 0.82481 0.89684 0.87735 0.02052 0.18241 0.07098 1.17432 0.81416 0.72018 0.65396 0.92607 0.85303 0.86488 0.26707 0.12132 0.13438 1.17429 0.81419 0.72125 0.63505 0.93810 0.87385 0.84549 0.25008 0.12909 0.08879 1.17453 0.81386 0.71847 0.83660 0.73550 0.87695 0.92909 0.11807 0.13874 0.30593 1.17471 0.81367 0.79073 0.35443 0.87486 0.85966 0.69511 0.06891 0.04398 0.16838 1.17423 0.81424 0.72227 0.72711 0.87642 0.91258 0.92386 0.16578 0.22103 0.23681 1.17423 0.81425 0.72076 0.72654 0.92350 0.91947 0.86958 0.23775 0.23430 0.14810 1.17419 0.81430 0.72125 0.73317 0.90774 0.89061 0.92960 0.20741 0.17584 0.24957 0.51686 0.21875 0.51399 0.24083 0.51414 0.23529 0.51207 0.23961 0.51657 0.24700 0.50820 0.15491 0.51020 0.26988 0.51452 0.24754 0.50949 0.26930 0.51000 0.26619 0.50947 0.26709 0.51355 0.25580 0.50692 0.25033 0.51003 0.26166 0.51022 0.27652 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 Br O 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 0.003902 -0.150853 0.310039 0.236742 -0.184680 -0.529373 -0.470194 -0.647744 0.155559 -0.774335 -0.768486 -0.803668 0.264393 0.245179 0.250576 0.248323 0.236433 0.336890 0.219919 0.237947 0.221204 0.223812 0.223437 0.230660 0.242750 0.228307 0.213259 0.00000 1.71068408e+00 -8.59572775e-01 -3.30884144e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.3481 -2.1848 -0.0841 4.8669 -90.0160 -87.7886 -78.6350 3.2043 1.1627 -0.9230 -4.5361 -2.3087 6.8448 3.2043 1.1627 -0.9230 87.2656 15.1795 -3.4028 37.5405 5.6084 -7.8028 21.8154 9.7984 -3.4031 0.4070 -1705.7667 -835.9184 -581.4206 -71.3999 35.5800 -80.6925 -2.8807 4.7077 1.4292 -439.8912 -377.9297 -224.8590 6.3608 12.9036 -35.9937 0 -478.0314683 3.065E-9 9.179E-5 -3.3724838,-1.7164658,5.0889496,2.382317,0.8644745,-0.6862161 C01 [X(C10H15Br1O1)] 1.7106841 -0.8595728 -0.0330884 @ -0.000183569 -0.000080790 -0.000054948 0.000098389 -0.000134839 -0.000040931 0.000159438 -0.000082868 -0.000180051 0.000003094 0.000275229 0.000225691 0.000079987 -0.000204454 0.000116320 0.000031941 -0.000200346 -0.000169425 -0.000087245 0.000132795 0.000036544 0.000027253 0.000239022 0.000091256 -0.000156414 0.000041834 0.000016219 -0.000122610 0.000072623 0.000129870 -0.000001347 0.000031672 -0.000042890 -0.000064376 -0.000111880 -0.000072048 0.000002901 -0.000064208 -0.000025838 0.000032308 0.000048501 -0.000012348 -0.000027274 0.000036007 0.000015881 0.000003363 -0.000114015 -0.000051461 0.000006987 -0.000073969 0.000017831 0.000049686 -0.000082525 -0.000080452 0.000025647 0.000052941 -0.000015446 0.000019056 -0.000001318 -0.000111045 0.000008256 -0.000034545 0.000009219 0.000033932 0.000064411 0.000043340 0.000036826 -0.000021272 0.000052606 -0.000007483 0.000025210 0.000071301 -0.000036452 0.000080513 0.000006312 0.000048816 0.000089338 0.000052017 0.000018892 0.000016936 -0.000027524 216.0103999999999 AuxInfo=1/0/N:10,11,12,7,6,5,8,9,3,4,1,2/E:(1,2)/CRV:8.3,12.1/rA:27BrO1CCCCCCC3CCCHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5s6;s1s5;s2s4s8;s3;s3;s4;s5;s6;s6;s7;s7;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000222279 EM64L-G09RevD.01 30-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C10H15BrO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 216.0103999999999 0 1 AuxInfo=1/0/N:10,11,12,7,6,5,8,9,3,4,1,2/E:(1,2)/CRV:8.3,12.1/rA:27BrO1CCCCCCC3CCCHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5s6;s1s5;s2s4s8;s3;s3;s4;s5;s6;s6;s7;s7;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7906.inp" -scrdir="/scratch/" chk=000222279-Freq.chk nprocshared=4 mem=3GB #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 000222279 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 79 16 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 78.9183361 15.9949146 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 3 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 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| 0.000558 0.000138 0.041157 0.012805 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.167569e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 745.1869532760 151 343 151 45 45 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 27 27 27 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 0 216.0103999999999 AuxInfo=1/0/N:10,11,12,7,6,5,8,9,3,4,1,2/E:(1,2)/CRV:8.3,12.1/rA:27BrO1CCCCCCC3CCCHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5s6;s1s5;s2s4s8;s3;s3;s4;s5;s6;s6;s7;s7;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.397262 0.000000 4.317869 3.581145 0.000000 4.120972 2.507000 1.585276 0.000000 3.048416 3.642038 1.587718 2.318205 0.000000 4.002308 3.347598 2.459003 1.580512 2.445461 0.000000 3.348539 4.028294 2.452504 2.489860 1.554683 1.567788 0.000000 2.026889 2.509552 2.407737 2.469884 1.547171 2.946164 2.525529 0.000000 2.992974 1.248951 2.412481 1.543358 2.421796 2.436712 2.915374 1.553692 0.000000 5.602409 4.990653 1.545967 2.628126 2.613632 3.002765 2.963709 3.842012 3.847227 0.000000 4.927039 3.871193 1.551333 2.623177 2.641206 3.894509 3.893430 2.919128 2.963069 2.498110 0.000000 5.465628 2.987222 2.685699 1.525302 3.800640 2.622766 3.885128 3.849964 2.580343 3.295124 3.263127 0.000000 3.405267 4.593076 2.284405 3.365589 1.101619 3.446826 2.252610 2.227233 3.414886 2.963194 2.986755 4.795322 0.000000 5.077742 4.261695 2.919368 2.202773 3.223051 1.105043 2.232751 3.973676 3.407430 2.905481 4.376273 2.753816 4.107951 0.000000 3.872795 3.148812 3.415660 2.234052 3.206858 1.103952 2.237468 3.283320 2.588119 4.098630 4.731162 3.028937 4.221603 1.778437 0.000000 2.789344 4.225560 3.421097 3.281267 2.209888 2.233904 1.101704 2.721832 3.286872 4.054798 4.748690 4.679468 2.726730 2.979923 2.412620 0.000000 4.296552 5.074851 2.881188 3.224270 2.200689 2.226711 1.102836 3.490401 3.928502 2.809567 4.344364 4.470876 2.520777 2.394074 2.998210 1.777068 0.000000 2.499631 2.899563 2.825623 3.184170 2.220083 3.954672 3.508954 1.101968 2.197047 4.281018 2.735521 4.395044 2.528219 4.931029 4.338517 3.733881 4.368683 0.000000 6.454658 5.301417 2.188349 2.954212 3.567037 3.576149 3.904178 4.591123 4.299857 1.105594 2.712155 3.083292 3.989709 3.298763 4.611091 5.004139 3.793862 4.952360 0.000000 5.716584 5.325872 2.229799 2.873781 2.867847 2.651712 2.615223 4.206236 4.183413 1.101728 3.495754 3.566177 3.267257 2.272019 3.725654 3.676385 2.176669 4.856333 1.782135 0.000000 5.957143 5.768837 2.187949 3.574769 2.917585 3.915678 3.493529 4.253034 4.584951 1.106438 2.734078 4.332864 2.844275 3.877847 5.012861 4.507916 3.167258 4.517533 1.782523 1.782870 0.000000 5.937592 4.396119 2.191764 3.014491 3.586979 4.376625 4.642992 3.913573 3.633524 2.650338 1.105211 3.137928 3.976685 4.648276 5.228443 5.586386 4.996446 3.770189 2.392169 3.693110 2.953933 0.000000 5.215762 4.762941 2.197926 3.563290 2.886860 4.628058 4.283562 3.343164 3.808589 2.810279 1.106119 4.331883 2.805121 5.097536 5.519845 5.092553 4.582300 2.964698 3.158901 3.831374 2.589614 1.781734 0.000000 4.557925 3.244105 2.239995 2.811663 2.979328 4.207204 4.287018 2.648466 2.595790 3.492802 1.104432 3.403983 3.408589 4.869613 4.843720 4.974837 4.948523 2.210180 3.699896 4.403242 3.800131 1.774353 1.787093 0.000000 5.593186 2.815331 3.613211 2.172659 4.469565 2.906057 4.344025 4.274757 2.810683 4.302346 4.226227 1.104346 5.533693 3.070991 2.900036 4.953315 5.025998 4.892130 4.139529 4.421442 5.362551 4.162123 5.310198 4.178737 0.000000 5.865441 3.125645 2.953398 2.186354 4.227012 3.579916 4.654014 4.115268 2.886018 3.652417 2.963853 1.104783 5.126623 3.791481 4.012669 5.464068 5.260698 4.393820 3.275857 4.191515 4.558733 2.613320 4.053087 2.950652 1.776445 0.000000 6.271538 4.061247 3.007932 2.181905 4.248297 2.872110 4.142424 4.634808 3.534031 3.064238 3.710921 1.105129 5.166164 2.562083 3.417975 5.040997 4.474808 5.224421 2.620692 3.177020 4.132285 3.397416 4.686640 4.117742 1.790354 1.792850 0.000000 C10H15BrO 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 0 216.0103999999999 AuxInfo=1/0/N:10,11,12,7,6,5,8,9,3,4,1,2/E:(1,2)/CRV:8.3,12.1/rA:27BrO1CCCCCCC3CCCHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5s6;s1s5;s2s4s8;s3;s3;s4;s5;s6;s6;s7;s7;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1979825 0.4793667 0.4409922 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= 5151 NPrTT= 25258 LenC2= 5075 LenP2D= 18163. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 151 RedAO= T EigKep= 1.65D-03 NBF= 151 NBsUse= 151 1.00D-06 EigRej= -1.00D+00 NBFU= 151 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= 150 150 150 150 150 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -477.749311746504 -477.756290997232 -0.006979250727 -477.945925910118 -0.189634912887 -477.976789314281 -0.030863404162 -478.029687273010 -0.052897958730 -478.031402525663 -0.001715252652 -478.031490501435 -0.000087975773 -478.031500000059 -0.000009498624 -478.031500790817 -0.000000790758 -478.031500838815 -0.000000047998 -478.031500841911 -0.000000003096 -478.031500842141 -0.000000000230 -478.031500842157 -0.000000000016 -478.031500842150 0.000000000007 -478.031500842 14 4.666862058502e+02 -2.596180197728e+03 9.062755377599e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=67699925. IVT= 89071 IEndB= 89071 NGot= 402653184 MDV= 336709088 LenX= 336709088 LenY= 336685846 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= 11476 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 402652759 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=67618905. 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= 11476 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 82 vectors produced by pass 0 Test12= 5.68D-15 1.19D-09 XBig12= 1.66D+02 3.13D+00. AX will form 82 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 5.68D-15 1.19D-09 XBig12= 4.55D+01 1.44D+00. 81 vectors produced by pass 2 Test12= 5.68D-15 1.19D-09 XBig12= 9.07D-02 3.03D-02. 81 vectors produced by pass 3 Test12= 5.68D-15 1.19D-09 XBig12= 3.86D-05 5.73D-04. 43 vectors produced by pass 4 Test12= 5.68D-15 1.19D-09 XBig12= 3.85D-09 5.36D-06. 3 vectors produced by pass 5 Test12= 5.68D-15 1.19D-09 XBig12= 1.95D-13 3.77D-08. 1 vectors produced by pass 6 Test12= 5.68D-15 1.19D-09 XBig12= 2.56D-16 1.59D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 372 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 118.75 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 145.418 -0.791 109.366 3.678 0.705 101.477 233.358 -7.123 194.597 9.059 3.280 166.739 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1274.800S 2017-11-30T21:58:20.000+01:00 -18.76963 -9.99778 -9.96412 -9.93588 -9.92931 -9.92635 -9.91102 -9.90465 -9.89934 -9.89811 -9.89181 -0.96608 -0.82417 -0.74735 -0.70394 -0.69211 -0.67311 -0.62458 -0.61266 -0.57700 -0.53825 -0.49647 -0.45865 -0.44634 -0.43912 -0.42368 -0.40656 -0.38180 -0.37216 -0.36637 -0.36454 -0.35876 -0.35028 -0.34610 -0.33939 -0.32550 -0.31483 -0.31175 -0.30332 -0.29612 -0.28875 -0.27121 -0.24543 -0.24161 -0.20541 -0.09370 -0.03223 0.03673 0.04717 0.05464 0.06801 0.07819 0.09035 0.09654 0.10219 0.10493 0.11297 0.11976 0.12564 0.12776 0.14031 0.14571 0.15380 0.15566 0.15905 0.16865 0.17948 0.18597 0.19157 0.20030 0.20411 0.22007 0.22525 0.23482 0.24461 0.26025 0.26097 0.27376 0.28305 0.30287 0.30608 0.31274 0.33877 0.34569 0.35399 0.36096 0.38266 0.38497 0.39531 0.40236 0.41128 0.41631 0.42771 0.43419 0.45272 0.46077 0.47302 0.48463 0.49243 0.49719 0.52270 0.53850 0.54305 0.56795 0.57073 0.59908 0.60920 0.65662 0.73059 0.75358 0.78878 0.82953 0.86168 0.86888 0.89386 0.92292 0.94799 0.96945 0.98805 1.01128 1.05367 1.06218 1.07581 1.09113 1.12410 1.13141 1.13879 1.15430 1.17941 1.20467 1.21821 1.23129 1.24103 1.26387 1.30178 1.33414 1.37012 1.47588 1.71421 7.30538 22.40593 22.54463 22.58562 22.60376 22.61819 22.64228 22.65759 22.67143 22.67240 22.70153 41.54935 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 Br O 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 0.004008 -0.150825 0.310270 0.236737 -0.184825 -0.529332 -0.470024 -0.647914 0.155326 -0.774253 -0.768668 -0.803717 0.264435 0.245196 0.250569 0.248297 0.236429 0.336984 0.219928 0.237962 0.221199 0.223814 0.223426 0.230678 0.242727 0.228300 0.213273 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 Br O C C C C C C C C C C 0.004008 -0.150825 0.310270 0.236737 0.079610 -0.033567 0.014702 -0.310930 0.155326 -0.095165 -0.090750 -0.119416 0.00000 1.48130884e+00 -1.21279738e+00 -7.36714885e-03 1.45418168e+02 -7.90704676e-01 1.09365835e+02 3.67813731e+00 7.05430479e-01 1.01477015e+02 -11.7907 -4.6518 -0.0007 -0.0007 -0.0004 7.1510 63.8158 133.2597 136.9053 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 63.6946 133.2587 136.8944 150.4785 171.6165 188.0971 203.4209 228.0965 231.1869 262.4973 282.4530 319.9975 380.6240 404.3779 463.7206 492.1534 533.8093 559.0343 586.6630 668.6691 689.5660 750.3543 790.5368 822.4348 848.0627 873.8064 905.5790 938.6321 945.3509 960.8427 987.5163 1001.0492 1023.6170 1047.4772 1082.2547 1103.3522 1125.6379 1154.2029 1168.2429 1190.1303 1192.9260 1208.4175 1220.9737 1234.4071 1266.2113 1285.0178 1301.9677 1312.8592 1386.1292 1390.5889 1405.2203 1459.2827 1463.9208 1467.5769 1473.2525 1478.9393 1488.3453 1490.3669 1499.9442 1668.3832 2978.2313 2983.3133 2985.8319 3004.3665 3031.1482 3062.9104 3064.1609 3065.4223 3070.5888 3074.9999 3078.9805 3082.0103 3082.5976 3092.0101 3097.8826 5.0948 4.7366 1.5284 1.5901 1.3791 1.9281 2.3012 2.6202 1.6636 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