Gaussian 09 GINC-KIMIK2032 CBGUSER 000298081 EM64L-G09RevD.01 21-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 183.96699999999993 0 1 AuxInfo=1/0/N:9,8,7,6,5,4,1,3,2/rA:16BrOOCCCCCCHHHHHHH/rB:;;s2;s3s4;s2s4;s3s5;s1s6;s7s8;s4;s5;s6;s7;s8;s9;s9;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24620.inp" -scrdir="/scratch/" chk=000298081.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 000298081 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 79 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 78.9183361 15.9949146 15.9949146 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 3 0 0 0 0 0 0 0 0 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 (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 1 2 2 3 3 4 4 4 5 5 6 6 7 7 8 8 9 9 8 4 6 5 7 5 6 10 7 11 8 12 9 13 9 14 15 16 1.9813 1.4641 1.4608 1.4661 1.4644 1.5009 1.5155 1.0936 1.5126 1.0935 1.5135 1.0965 1.5136 1.0945 1.5287 1.1201 1.1106 1.1167 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 5 5 6 3 3 4 4 7 2 2 4 4 8 3 3 5 5 9 1 1 1 6 6 9 7 7 7 8 8 15 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 5 10 6 10 10 4 11 7 11 11 8 12 8 12 12 9 13 9 13 13 6 9 14 9 14 14 8 15 16 15 16 16 114.6563 114.0418 118.5775 116.2882 120.8701 114.6075 113.9164 118.5402 116.0917 121.1953 117.3332 113.2546 118.1674 120.3275 116.0734 116.959 113.2846 119.3746 120.1014 115.4897 109.2096 109.3478 105.4984 113.7071 108.6934 110.0565 112.0628 110.2862 107.9219 110.0776 110.0662 106.2381 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 6 6 6 10 10 10 5 5 10 10 4 4 11 11 2 2 2 4 4 4 12 12 12 3 3 3 5 5 5 13 13 13 1 1 1 6 6 6 14 14 14 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 3 7 11 3 7 11 3 7 11 8 12 8 12 9 13 9 13 1 9 14 1 9 14 1 9 14 8 15 16 8 15 16 8 15 16 7 15 16 7 15 16 7 15 16 118.9204 52.3854 -104.9604 52.5683 -13.9667 -171.3126 -104.4667 -171.0017 31.6525 -3.5891 -156.5699 152.3596 -0.6212 -2.5608 -156.3449 153.5865 -0.1976 91.7825 -30.6408 -153.5964 159.2741 36.8508 -86.1048 -46.6098 -169.033 68.0114 -32.7285 90.2775 -154.0726 35.114 158.12 -86.23 -169.9348 -46.9288 68.7211 -174.015 62.8613 -53.9129 -51.6679 -174.7916 68.4342 70.5376 -52.5861 -169.3603 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 100 100 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 16 16 16 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= 2278 NPrTT= 11370 LenC2= 2254 LenP2D= 8591. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 105 RedAO= T EigKep= 2.92D-03 NBF= 105 NBsUse= 105 1.00D-06 EigRej= -1.00D+00 NBFU= 105 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00454 0.01217 0.01468 0.02047 0.02134 0.02546 0.02845 0.03723 0.04353 0.04940 0.05334 0.08057 0.08241 0.10171 0.12586 0.13181 0.13448 0.14167 0.14281 0.14582 0.15343 0.16263 0.16646 0.17152 0.21264 0.23738 0.24478 0.26272 0.27758 0.28635 0.29443 0.30389 0.30846 0.31588 0.31889 0.32558 0.33188 0.34087 0.34341 0.34412 0.34663 0.35592 RFO step: Lambda=-8.82582684D-07. 1 2 3 0.00158489 0.00000168 0.00000000 0.00000160 0.00000053 0.00000053 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 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 3.87501 2.88257 2.84958 2.88948 2.87082 2.83161 2.84353 2.07246 2.82553 2.07186 2.85944 2.07209 2.88220 2.07391 2.90480 2.08209 2.08629 2.08888 2.01857 1.98292 2.07517 2.04503 2.06897 2.01235 1.98149 2.07024 2.03793 2.08396 2.05190 1.98615 2.06837 2.06784 2.02532 2.04487 1.97466 2.09786 2.06345 2.01632 1.90714 1.90094 1.79648 1.99393 1.90430 1.95037 1.94908 1.92615 1.88188 1.91107 1.90945 1.88485 2.13509 0.93950 -1.75458 0.94813 -0.24746 -2.94154 -1.73521 -2.93080 0.65830 -0.05186 -2.66390 2.62520 0.01315 -0.03296 -2.67603 2.64915 0.00608 1.52878 -0.60544 -2.80244 2.75056 0.61633 -1.58067 -0.90794 -3.04216 1.04402 -0.65280 1.47726 -2.75101 0.57879 2.70885 -1.51941 -3.04851 -0.91845 1.13647 -2.99427 1.15020 -0.91232 -0.85667 -2.99538 1.22529 1.31599 -0.82272 -2.88524 0.00005 -0.00013 -0.00031 -0.00011 -0.00028 -0.00003 0.00007 -0.00001 0.00003 -0.00001 -0.00008 0.00003 -0.00009 0.00003 -0.00004 -0.00008 0.00006 0.00000 0.00005 -0.00003 -0.00002 0.00005 -0.00001 0.00001 -0.00001 -0.00002 0.00007 -0.00003 0.00007 -0.00006 0.00003 -0.00003 0.00000 0.00004 -0.00004 0.00002 -0.00005 0.00002 -0.00001 0.00004 0.00000 -0.00001 0.00000 -0.00002 0.00003 0.00001 -0.00001 0.00000 0.00002 -0.00006 -0.00014 -0.00003 -0.00006 -0.00002 0.00009 0.00006 -0.00006 0.00005 0.00002 -0.00005 -0.00004 0.00000 0.00002 -0.00006 -0.00004 -0.00001 0.00002 -0.00001 -0.00005 -0.00001 0.00003 -0.00001 0.00002 0.00000 -0.00004 0.00000 -0.00002 0.00001 -0.00006 0.00002 0.00005 -0.00002 -0.00003 0.00000 -0.00007 0.00001 -0.00002 0.00004 0.00003 -0.00001 0.00005 0.00000 -0.00003 0.00003 -0.00046 0.00019 -0.00025 0.00021 -0.00027 -0.00023 0.00005 -0.00014 0.00016 -0.00010 -0.00049 0.00000 -0.00062 -0.00008 -0.00032 0.00036 0.00014 0.00020 -0.00029 -0.00009 0.00000 0.00047 -0.00034 -0.00036 -0.00023 0.00004 0.00040 -0.00013 0.00018 0.00011 0.00005 -0.00060 0.00017 -0.00005 -0.00011 0.00018 -0.00034 0.00015 -0.00035 -0.00030 -0.00043 0.00045 0.00045 0.00007 0.00023 -0.00015 -0.00004 0.00006 0.00038 -0.00050 0.00052 0.00087 0.00019 0.00081 0.00116 0.00048 0.00060 0.00095 0.00027 -0.00067 0.00003 -0.00024 0.00046 -0.00045 -0.00047 0.00039 0.00037 -0.00099 -0.00065 -0.00145 -0.00076 -0.00042 -0.00122 -0.00167 -0.00133 -0.00213 -0.00088 -0.00075 -0.00146 -0.00071 -0.00058 -0.00129 -0.00082 -0.00069 -0.00140 0.00143 0.00142 0.00177 0.00106 0.00106 0.00140 0.00208 0.00208 0.00242 0.00053 -0.00032 -0.00128 -0.00024 -0.00117 -0.00005 0.00044 0.00004 0.00019 0.00000 -0.00011 0.00010 -0.00004 0.00013 0.00007 -0.00045 0.00015 -0.00010 -0.00005 -0.00028 0.00002 0.00022 0.00015 -0.00007 -0.00002 -0.00009 0.00036 -0.00014 0.00020 -0.00051 0.00055 -0.00010 -0.00016 0.00036 0.00005 0.00030 -0.00063 -0.00001 0.00020 0.00048 0.00013 0.00006 -0.00047 -0.00038 0.00062 0.00011 0.00018 -0.00007 0.00029 -0.00118 0.00001 0.00061 0.00034 0.00066 0.00126 0.00099 -0.00026 0.00034 0.00007 -0.00033 -0.00086 0.00062 0.00009 -0.00061 0.00015 -0.00020 0.00056 -0.00082 -0.00164 -0.00080 -0.00049 -0.00131 -0.00047 0.00004 -0.00078 0.00006 -0.00116 -0.00074 -0.00200 -0.00076 -0.00035 -0.00160 -0.00167 -0.00126 -0.00252 0.00122 0.00072 0.00202 0.00188 0.00138 0.00268 0.00099 0.00048 0.00178 0.00008 -0.00012 -0.00154 -0.00003 -0.00144 -0.00028 0.00050 -0.00010 0.00035 -0.00011 -0.00060 0.00010 -0.00066 0.00005 -0.00026 -0.00009 0.00029 0.00010 -0.00034 -0.00037 0.00002 0.00069 -0.00019 -0.00043 -0.00024 -0.00005 0.00077 -0.00027 0.00039 -0.00041 0.00060 -0.00070 0.00001 0.00031 -0.00007 0.00049 -0.00098 0.00014 -0.00015 0.00019 -0.00030 0.00051 -0.00002 -0.00031 0.00084 -0.00005 0.00014 0.00000 0.00066 -0.00167 0.00053 0.00148 0.00053 0.00147 0.00242 0.00147 0.00034 0.00129 0.00034 -0.00100 -0.00083 0.00038 0.00055 -0.00105 -0.00032 0.00019 0.00092 -0.00181 -0.00229 -0.00225 -0.00125 -0.00173 -0.00169 -0.00163 -0.00211 -0.00207 -0.00204 -0.00150 -0.00346 -0.00148 -0.00093 -0.00289 -0.00250 -0.00196 -0.00392 0.00265 0.00214 0.00378 0.00294 0.00244 0.00408 0.00307 0.00256 0.00420 3.87509 2.88245 2.84805 2.88944 2.86937 2.83133 2.84403 2.07236 2.82588 2.07176 2.85883 2.07219 2.88154 2.07397 2.90455 2.08201 2.08657 2.08898 2.01823 1.98255 2.07519 2.04572 2.06878 2.01192 1.98125 2.07018 2.03870 2.08369 2.05229 1.98574 2.06897 2.06714 2.02533 2.04518 1.97459 2.09835 2.06247 2.01646 1.90698 1.90112 1.79618 1.99444 1.90428 1.95006 1.94992 1.92611 1.88201 1.91107 1.91011 1.88317 2.13562 0.94098 -1.75406 0.94961 -0.24503 -2.94007 -1.73488 -2.92952 0.65863 -0.05286 -2.66474 2.62558 0.01370 -0.03401 -2.67635 2.64935 0.00700 1.52697 -0.60773 -2.80469 2.74931 0.61461 -1.58236 -0.90957 -3.04428 1.04195 -0.65484 1.47576 -2.75447 0.57732 2.70792 -1.52231 -3.05101 -0.92040 1.13256 -2.99162 1.15234 -0.90853 -0.85372 -2.99294 1.22937 1.31906 -0.82016 -2.88103 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000307 0.000061 0.007466 0.001585 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.519397e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 2 2 3 3 4 4 4 5 5 6 6 7 7 8 8 9 9 8 4 6 5 7 5 6 10 7 11 8 12 9 13 9 14 15 16 2.0506 1.5254 1.5079 1.529 1.5192 1.4984 1.5047 1.0967 1.4952 1.0964 1.5131 1.0965 1.5252 1.0975 1.5372 1.1018 1.104 1.1054 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0003|-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 = -0.0001|-DE/DX = 0.0|-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 2 2 5 5 6 3 3 4 4 7 2 2 4 4 8 3 3 5 5 9 1 1 1 6 6 9 7 7 7 8 8 15 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 5 10 6 10 10 4 11 7 11 11 8 12 8 12 12 9 13 9 13 13 6 9 14 9 14 14 8 15 16 15 16 16 115.6557 113.6129 118.8987 117.1715 118.5432 115.2991 113.5312 118.6157 116.7649 119.4024 117.5652 113.7979 118.5088 118.4785 116.0421 117.1624 113.1395 120.1986 118.2268 115.5264 109.2708 108.9157 102.9307 114.244 109.1082 111.7479 111.6742 110.3604 107.8237 109.4965 109.4034 107.9938 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001 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 2 2 2 6 6 6 10 10 10 5 5 10 10 4 4 11 11 2 2 2 4 4 4 12 12 12 3 3 3 5 5 5 13 13 13 1 1 1 6 6 6 14 14 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 3 7 11 3 7 11 3 7 11 8 12 8 12 9 13 9 13 1 9 14 1 9 14 1 9 14 8 15 16 8 15 16 8 15 16 7 15 16 7 15 16 7 15 122.3317 53.8295 -100.5302 54.324 -14.1782 -168.5378 -99.4204 -167.9226 37.7178 -2.9713 -152.6305 150.4126 0.7535 -1.8884 -153.3254 151.7853 0.3483 87.5927 -34.6893 -160.5683 157.5953 35.3134 -90.5656 -52.0213 -174.3032 59.8178 -37.4028 84.6406 -157.6212 33.1624 155.2059 -87.0559 -174.6667 -52.6232 65.115 -171.5593 65.9016 -52.2718 -49.0835 -171.6226 70.204 75.4006 -47.1384 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 183.96699999999993 AuxInfo=1/0/N:9,8,7,6,5,4,1,3,2/rA:16BrOOCCCCCCHHHHHHH/rB:;;s2;s3s4;s2s4;s3s5;s1s6;s7s8;s4;s5;s6;s7;s8;s9;s9;/rC:;;;;;;;;;;;;;;;; 0.000000 3.657811 0.000000 4.811878 3.559926 0.000000 4.273158 1.464081 2.496973 0.000000 4.838696 2.495927 1.466145 1.500897 0.000000 2.861732 1.460836 3.071830 1.515458 2.593328 0.000000 4.273263 3.067829 1.464441 2.590392 1.512630 2.966187 0.000000 1.981255 2.540734 2.858596 2.598641 2.949090 1.513547 2.523142 0.000000 2.875645 2.889950 2.538751 2.972741 2.612475 2.547247 1.513577 1.528741 0.000000 5.139331 2.155026 3.182638 1.093613 2.214179 2.278887 3.554415 3.559572 4.060041 0.000000 5.899551 3.182922 2.155245 2.211771 1.093455 3.556073 2.279712 4.037455 3.575593 2.523566 0.000000 2.991204 2.145056 3.967871 2.275330 3.562322 1.096520 4.038183 2.225325 3.528327 2.630294 4.455090 0.000000 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0.02009 0.00039 0.14077 0.03418 -0.07937 0.06634 0.02967 0.00086 -0.08749 -0.05493 0.02710 -0.35078 -0.09285 0.33275 -0.02401 -0.02892 -0.02812 -0.02789 0.12020 -0.06415 0.29788 -0.73962 -0.69343 -0.59859 1.54034 0.62034 1.25786 -0.03124 -0.06214 -0.20032 -0.18436 -0.03127 -0.77672 -0.07535 0.33074 -0.46184 0.70264 -0.00657 -0.49785 -0.15989 -0.18562 -0.02933 -0.79184 -0.41485 -0.16196 0.69529 -0.02467 0.84551 -0.23776 -1.08941 -0.82164 0.56592 -1.63156 0.36459 -0.66982 -0.56500 0.17429 1.36222 -0.68911 -0.79866 -0.34916 -1.22190 -0.46292 0.30490 2.86929 -1.21056 -0.45996 0.05720 -0.48192 -0.09257 0.02853 0.09603 0.33867 -0.08944 -0.04948 0.07500 -0.00693 -0.07421 -0.08874 0.00752 0.00620 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 O 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 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 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 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 O 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 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S 1.21331 0.76932 0.94467 1.36128 1.35626 0.17607 0.54590 0.53234 0.02559 0.03096 0.02996 1.13266 0.85898 0.97420 0.95690 1.00758 1.30175 1.03460 0.25219 0.44106 0.30473 1.13265 0.85900 0.97265 0.95560 1.29687 1.02339 1.02508 0.44356 0.27070 0.30589 1.17437 0.81406 0.76832 0.53949 0.83376 0.94467 0.81048 -0.02134 0.14130 0.08409 1.17435 0.81409 0.76612 0.53586 0.95795 0.81760 0.81808 0.14803 -0.02709 0.08351 1.17440 0.81404 0.76626 0.53041 0.89615 0.89678 0.78190 0.07949 0.06121 0.04457 1.17439 0.81409 0.76513 0.53682 0.90540 0.90155 0.76677 0.07106 0.10082 0.06677 1.17446 0.81404 0.72465 0.77235 0.72469 0.89760 0.94319 0.10473 0.11166 0.26424 1.17425 0.81420 0.72684 0.63100 0.85610 0.92275 0.90576 0.05885 0.14608 0.14462 0.51605 0.24560 0.51621 0.24739 0.51318 0.23152 0.51671 0.24673 0.50051 0.18621 0.50792 0.25800 0.49995 0.24055 2.0274 -0.0324 0.0346 2.0279 -65.8282 -60.2533 -63.1298 2.5967 4.5992 -6.7657 -2.7578 2.8171 -0.0593 2.5967 4.5992 -6.7657 102.2680 18.4711 6.8874 35.1186 19.6929 12.6911 27.6343 5.5437 -2.0255 -2.5345 -1250.3932 -454.7287 -178.3923 -54.6872 -23.0708 -59.7537 -15.8550 -26.8543 1.4216 -290.6447 -250.5040 -108.2357 -11.8059 -1.3174 -21.0971 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 183.96699999999993 AuxInfo=1/0/N:9,8,7,6,5,4,1,3,2/rA:16BrOOCCCCCCHHHHHHH/rB:;;s2;s3s4;s2s4;s3s5;s1s6;s7s8;s4;s5;s6;s7;s8;s9;s9;/rC:;;;;;;;;;;;;;;;; 0.000000 3.695303 0.000000 4.947464 3.707261 0.000000 4.322598 1.525391 2.557630 0.000000 4.898587 2.559554 1.529045 1.498423 0.000000 2.922756 1.507933 3.132270 1.504730 2.586258 0.000000 4.342518 3.122269 1.519171 2.574290 1.495207 2.959562 0.000000 2.050566 2.583652 2.926446 2.593707 2.951927 1.513149 2.533930 0.000000 2.934502 2.957712 2.598001 2.980338 2.618398 2.561764 1.525192 1.537155 0.000000 5.167523 2.206746 3.215756 1.096696 2.224606 2.245882 3.542938 3.534394 4.065003 0.000000 5.947672 3.221360 2.208767 2.219679 1.096383 3.551933 2.246623 4.038491 3.565465 2.571785 0.000000 3.083224 2.193298 3.979075 2.244997 3.530923 1.096502 4.018141 2.224588 3.546477 2.551631 4.431860 0.000000 5.162415 3.977688 2.196058 3.521609 2.234342 4.021407 1.097466 3.524475 2.230080 4.426395 2.552560 5.095515 0.000000 2.535727 3.479787 2.827198 3.094840 3.339310 2.143616 2.935732 1.101796 2.198149 3.881363 4.423155 2.563244 3.910148 0.000000 3.131169 4.042471 3.067832 4.006791 3.500409 3.494743 2.171808 2.171282 1.104015 5.067452 4.398511 4.374595 2.546096 2.456702 0.000000 2.995867 2.791876 3.478989 3.306594 3.078834 2.897498 2.140136 2.171107 1.105388 4.391408 3.880403 3.872268 2.582668 3.089784 1.787375 0.000000 2.5215363 0.6738317 0.5869319 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= 104 104 105 105 105 MxSgAt= 16 MxSgA2= 16. 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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= 2278 NPrTT= 11370 LenC2= 2252 LenP2D= 8568. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 105 RedAO= T EigKep= 2.81D-03 NBF= 105 NBsUse= 105 1.00D-06 EigRej= -1.00D+00 NBFU= 105 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= 105 105 105 105 105 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 1 1 -395.994801879588 -396.009034468552 -0.014232588964 -396.074982393344 -0.065947924791 -396.077429879889 -0.002447486545 -396.081645544067 -0.004215664178 -396.081813257575 -0.000167713508 -396.081819878209 -0.000006620634 -396.081820947431 -0.000001069221 -396.081820998009 -0.000000050578 -396.081821018257 -0.000000020249 -396.081821018860 -0.000000000603 -396.081821018939 -0.000000000079 -396.081821018938 0.000000000001 -396.081821019 13 3.857857229800e+02 -1.798796483767e+03 5.776582107811e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=16482583. IVT= 52917 IEndB= 52917 NGot= 939524096 MDV= 923983785 LenX= 923983785 LenY= 923972319 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= 5565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 7.97633630e-01 -1.27502774e-02 1.36287392e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 35 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 -0.017803571 -0.002034026 0.001641088 -0.014956564 0.015232157 0.035944814 0.011697424 -0.019176236 -0.037836207 0.010524982 -0.003942981 -0.007708053 -0.001144425 0.008985763 0.008753526 0.001066001 -0.003391766 -0.012841956 -0.001630153 0.005165956 0.012748912 0.014200454 -0.004503408 -0.015237178 -0.005858192 -0.006202325 0.013847369 -0.000469236 0.001226654 -0.004316170 0.001383984 -0.000115002 0.003935569 0.002529733 -0.000636220 -0.003412635 0.001847205 0.001718175 0.003683311 -0.003567583 0.004905257 0.009116997 0.000660524 0.003279997 -0.001906051 0.001519418 -0.000511996 -0.006413336 0.037836207 0.010892241 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -396.089852327242 -396.089877275598 -0.000024948356 -396.089871932867 0.000005342731 -396.089878979854 -0.000007046987 -396.089879132338 -0.000000152484 -396.089879145768 -0.000000013430 -396.089879145993 -0.000000000225 -396.089879146055 -0.000000000062 -396.089879146066 -0.000000000011 -396.089879146 9 3.854456829152e+02 -1.786631864632e+03 5.718085151664e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=16482022. IVT= 52917 IEndB= 52917 NGot= 939524096 MDV= 923983785 LenX= 923983785 LenY= 923972319 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= 5565 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 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 -18.794850 -18.790995 -9.982174 -9.981433 -9.979260 -9.978599 -9.977416 -9.930080 -0.990086 -0.970985 -0.775787 -0.710990 -0.678206 -0.659718 -0.581371 -0.569157 -0.502932 -0.501392 -0.449089 -0.441574 -0.424614 -0.392817 -0.380565 -0.370623 -0.359486 -0.340617 -0.323675 -0.289597 -0.279886 -0.251749 -0.249339 -0.239867 -0.228445 -0.069114 -0.029710 0.021376 0.022936 0.036437 0.044653 0.060025 0.084379 0.089017 0.096928 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1.409025 1.161794 1.615296 1.490814 1.664082 1.602329 1.186353 1.470144 1.254999 1.446373 1.916341 1.936416 1.743384 1.493535 1.667070 1.746866 2.313532 2.234722 1.892920 1.981121 1.594148 1.386639 1.986136 1.369364 1.751200 1.975671 2.022375 1.622712 2.257868 1.868743 2.423618 2.653729 2.650225 2.703006 2.749346 3.013604 2.957797 2.954980 3.079577 3.120944 2.807527 2.684204 2.775284 2.801373 2.762297 2.680532 2.789485 5.237052 5.044324 3.171011 57.412458 57.411820 57.407192 57.384759 57.388058 57.366765 105.848986 105.848016 3.854456829152D+02 PT352S 2018-04-21T00:05:02.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Br O O C C C C C C H H H H H H H 0.014328 -0.264641 -0.285393 -0.089193 -0.088495 -0.045198 -0.102798 -0.531612 -0.380451 0.238346 0.236398 0.255301 0.236551 0.313277 0.234077 0.259503 0.00000 -9.97860 -9.97742 -9.93008 -0.99009 -0.97098 -0.77579 -0.71099 -0.67821 -0.65972 -0.58137 -0.56916 -0.50293 -0.50139 -0.44909 -0.44157 -0.42461 -0.39282 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0.03165 -0.05421 0.31860 -0.09047 -0.04671 0.07135 -0.01166 -0.08340 -0.08631 0.00256 -0.01223 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 O 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 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 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 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 O 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 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S 1.21461 0.76700 0.94177 1.35820 1.34987 0.19914 0.55668 0.53945 0.02484 0.03137 0.03138 1.13278 0.85889 0.98173 0.96877 0.99608 1.29063 1.00731 0.28088 0.44795 0.31801 1.13278 0.85890 0.98046 0.96886 1.28963 1.00745 0.99527 0.45369 0.29800 0.32122 1.17442 0.81406 0.76633 0.55494 0.83867 0.93605 0.79523 -0.01952 0.13352 0.09328 1.17440 0.81408 0.76410 0.55109 0.95213 0.82488 0.80033 0.13878 -0.02355 0.09027 1.17443 0.81404 0.76508 0.54017 0.89803 0.89150 0.77356 0.05956 0.05877 0.05358 1.17445 0.81408 0.76393 0.55107 0.89798 0.90154 0.75452 0.07049 0.08459 0.07702 1.17452 0.81404 0.72868 0.76525 0.69992 0.89632 0.94400 0.13276 0.09984 0.25354 1.17425 0.81421 0.72820 0.63244 0.84958 0.92481 0.90996 0.05276 0.14976 0.14568 0.51382 0.24497 0.51397 0.24676 0.51302 0.23518 0.51508 0.24858 0.50752 0.17502 0.50977 0.25351 0.50356 0.23324 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Br O O C C C C C C H H H H H H H -0.014318 -0.283008 -0.306258 -0.086984 -0.086512 -0.028725 -0.089673 -0.508867 -0.381649 0.241212 0.239267 0.251791 0.236339 0.317461 0.236726 0.263197 0.00000 8.53583430e-01 -2.08233072e-02 1.15224557e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.1696 -0.0529 0.0029 2.1702 -67.0949 -60.8202 -62.7495 2.9727 5.2524 -7.1689 -3.5400 2.7346 0.8053 2.9727 5.2524 -7.1689 105.8680 16.9896 4.2005 35.6567 19.8233 13.0654 28.5287 5.5179 -3.6470 -2.9009 -1307.8260 -462.8405 -180.6090 -50.4527 -12.3704 -54.7764 -18.4433 -16.2411 -1.3330 -301.9266 -258.0771 -108.8603 -12.7252 1.8642 -19.8393 0 -396.0898791 9.216E-9 1.378E-4 -2.6318996,2.0331444,0.5987552,2.2101326,3.9049959,-5.3299001 C01 [X(C6H7Br1O2)] 0.8535834 -0.0208233 0.0011522 @ -0.000052439 0.000008892 0.000007605 -0.000063127 -0.000149782 -0.000425683 -0.000146795 -0.000021757 0.000377370 0.000102282 0.000026807 -0.000031423 0.000069829 0.000101466 0.000030115 0.000031194 -0.000079079 0.000395138 -0.000078633 -0.000041506 -0.000391795 -0.000026173 0.000042862 -0.000014615 0.000220102 0.000240123 -0.000153121 -0.000043965 0.000014239 -0.000004222 0.000002467 -0.000051433 -0.000006518 0.000006168 0.000043008 -0.000013306 0.000058212 0.000042707 0.000034296 -0.000007138 0.000011935 0.000080591 -0.000045502 -0.000056582 0.000081935 -0.000026481 -0.000131900 0.000033633 183.96699999999993 AuxInfo=1/0/N:9,8,7,6,5,4,1,3,2/rA:16BrOOCCCCCCHHHHHHH/rB:;;s2;s3s4;s2s4;s3s5;s1s6;s7s8;s4;s5;s6;s7;s8;s9;s9;/rC:;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000298081 EM64L-G09RevD.01 21-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 42 C1[X(C6H7BrO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 183.96699999999993 0 1 AuxInfo=1/0/N:9,8,7,6,5,4,1,3,2/rA:16BrOOCCCCCCHHHHHHH/rB:;;s2;s3s4;s2s4;s3s5;s1s6;s7s8;s4;s5;s6;s7;s8;s9;s9;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24985.inp" -scrdir="/scratch/" chk=000298081-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 000298081 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 79 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 78.9183361 15.9949146 15.9949146 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 3 0 0 0 0 0 0 0 0 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 (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| 0.000431 0.000143 0.005140 0.001250 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.852623e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 433.2878187804 105 239 105 33 33 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 16 16 16 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 183.96699999999993 AuxInfo=1/0/N:9,8,7,6,5,4,1,3,2/rA:16BrOOCCCCCCHHHHHHH/rB:;;s2;s3s4;s2s4;s3s5;s1s6;s7s8;s4;s5;s6;s7;s8;s9;s9;/rC:;;;;;;;;;;;;;;;; 0.000000 3.695302 0.000000 4.947463 3.707261 0.000000 4.322598 1.525391 2.557630 0.000000 4.898586 2.559554 1.529045 1.498423 0.000000 2.922756 1.507934 3.132270 1.504731 2.586258 0.000000 4.342518 3.122268 1.519171 2.574290 1.495206 2.959561 0.000000 2.050566 2.583651 2.926446 2.593706 2.951926 1.513148 2.533930 0.000000 2.934501 2.957712 2.598000 2.980338 2.618397 2.561764 1.525193 1.537154 0.000000 5.167523 2.206746 3.215756 1.096696 2.224606 2.245882 3.542938 3.534393 4.065003 0.000000 5.947672 3.221361 2.208767 2.219679 1.096384 3.551933 2.246623 4.038491 3.565465 2.571785 0.000000 3.083223 2.193298 3.979075 2.244997 3.530923 1.096503 4.018142 2.224588 3.546477 2.551631 4.431861 0.000000 5.162414 3.977688 2.196058 3.521609 2.234342 4.021407 1.097467 3.524476 2.230080 4.426396 2.552561 5.095516 0.000000 2.535727 3.479787 2.827199 3.094841 3.339310 2.143616 2.935732 1.101796 2.198149 3.881363 4.423155 2.563244 3.910148 0.000000 3.131168 4.042471 3.067832 4.006792 3.500409 3.494743 2.171809 2.171282 1.104015 5.067453 4.398512 4.374595 2.546097 2.456702 0.000000 2.995866 2.791875 3.478989 3.306594 3.078833 2.897497 2.140136 2.171106 1.105388 4.391407 3.880403 3.872268 2.582668 3.089784 1.787375 0.000000 C6H7BrO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 183.96699999999993 AuxInfo=1/0/N:9,8,7,6,5,4,1,3,2/rA:16BrOOCCCCCCHHHHHHH/rB:;;s2;s3s4;s2s4;s3s5;s1s6;s7s8;s4;s5;s6;s7;s8;s9;s9;/rC:;;;;;;;;;;;;;;;; 2.5215368 0.6738318 0.5869320 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= 2278 NPrTT= 11370 LenC2= 2252 LenP2D= 8568. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 105 RedAO= T EigKep= 2.81D-03 NBF= 105 NBsUse= 105 1.00D-06 EigRej= -1.00D+00 NBFU= 105 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= 104 104 104 104 104 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 1 1 -396.007839918986 -396.017181043372 -0.009341124386 -396.079435988736 -0.062254945364 -396.083256402931 -0.003820414195 -396.089540596894 -0.006284193963 -396.089869287902 -0.000328691009 -396.089875840845 -0.000006552942 -396.089877142049 -0.000001301205 -396.089877153579 -0.000000011529 -396.089877180886 -0.000000027307 -396.089877182194 -0.000000001308 -396.089877182298 -0.000000000104 -396.089877182311 -0.000000000013 -396.089877182303 0.000000000008 -396.089877182 14 3.854454884114e+02 -1.786631615501e+03 5.718084311273e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=16482194. IVT= 53089 IEndB= 53089 NGot= 939524096 MDV= 923983613 LenX= 923983613 LenY= 923972147 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= 5565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 16. Will process 17 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111 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= 939523827 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=16475930. 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= 5565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 49 vectors produced by pass 0 Test12= 4.66D-15 1.96D-09 XBig12= 1.44D+02 6.04D+00. AX will form 49 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 4.66D-15 1.96D-09 XBig12= 2.50D+01 1.38D+00. 48 vectors produced by pass 2 Test12= 4.66D-15 1.96D-09 XBig12= 1.83D-01 6.00D-02. 48 vectors produced by pass 3 Test12= 4.66D-15 1.96D-09 XBig12= 1.66D-04 2.80D-03. 33 vectors produced by pass 4 Test12= 4.66D-15 1.96D-09 XBig12= 1.99D-08 1.62D-05. 3 vectors produced by pass 5 Test12= 4.66D-15 1.96D-09 XBig12= 1.59D-12 1.22D-07. 1 vectors produced by pass 6 Test12= 4.66D-15 1.96D-09 XBig12= 5.27D-16 2.55D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 230 with 51 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 78.96 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 110.498 2.237 69.340 -2.656 -2.591 57.047 183.026 3.215 114.589 -14.406 8.824 111.868 (Enter /mnt/data/applications/G09/g09/l716.exe) PT392.800S 2018-04-21T00:06:47.000+02:00 -18.79485 -18.79101 -9.98218 -9.98144 -9.97926 -9.97861 -9.97742 -9.93009 -0.99009 -0.97099 -0.77579 -0.71099 -0.67821 -0.65972 -0.58137 -0.56916 -0.50294 -0.50139 -0.44909 -0.44158 -0.42462 -0.39282 -0.38057 -0.37063 -0.35949 -0.34062 -0.32368 -0.28960 -0.27989 -0.25174 -0.24932 -0.23986 -0.22845 -0.06911 -0.02972 0.02138 0.02292 0.03644 0.04463 0.06003 0.08438 0.08902 0.09693 0.10370 0.12483 0.13395 0.14081 0.16387 0.17060 0.18222 0.20608 0.22410 0.25269 0.25859 0.27613 0.28996 0.29518 0.31943 0.32689 0.33884 0.34520 0.34792 0.36058 0.37197 0.39574 0.40337 0.41324 0.42567 0.45888 0.46186 0.46624 0.48653 0.53780 0.55796 0.59638 0.65590 0.67342 0.71182 0.79101 0.79805 0.84616 0.87424 0.89532 0.95871 0.97093 0.99069 1.00542 1.07591 1.11663 1.15466 1.18536 1.23132 1.27039 1.38876 1.58732 1.61521 6.64643 22.31766 22.49142 22.51904 22.57790 22.59835 22.64120 41.45939 41.47717 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Br O O C C C C C C H H H H H H H -0.014324 -0.282990 -0.306247 -0.087079 -0.086381 -0.028689 -0.089740 -0.508878 -0.381691 0.241219 0.239242 0.251790 0.236354 0.317466 0.236741 0.263206 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 Br O O C C C C C C -0.014324 -0.282990 -0.306247 0.154140 0.152861 0.223102 0.146614 -0.191412 0.118257 0.00000 8.41819816e-01 -1.40607327e-01 -2.61853478e-02 1.10497559e+02 2.23743084e+00 6.93398653e+01 -2.65606551e+00 -2.59134186e+00 5.70473280e+01 -0.0011 -0.0008 -0.0007 3.2841 7.7639 12.1616 90.0849 162.4671 196.3907 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 90.0675 162.4522 196.3887 235.9168 267.2639 348.2041 387.9366 564.9361 574.6120 609.0659 675.8010 698.0545 755.2069 799.2899 839.4287 863.1069 910.1632 922.1125 993.6352 1027.9960 1046.7545 1053.0861 1088.5636 1148.8564 1155.4292 1191.3267 1224.3577 1247.2393 1312.9424 1325.1599 1342.7533 1361.7795 1394.7805 1419.9544 1451.4459 3019.6573 3074.0880 3089.6479 3106.1896 3113.9927 3123.6363 3134.4638 5.8396 6.2475 6.5905 5.0005 3.8027 3.8199 6.3346 4.4351 4.6057 4.8104 7.1185 6.6086 3.7369 4.3150 2.5893 4.5073 3.0348 2.2223 2.1256 1.4447 1.3372 1.1689 1.3785 1.4486 1.3864 1.3020 1.3024 1.1625 1.4086 1.5189 1.6301 1.5072 3.3845 2.8316 1.1250 1.0600 1.0943 1.0938 1.0879 1.0877 1.0912 1.0971 0.0279 0.0971 0.1498 0.1640 0.1600 0.2729 0.5617 0.8340 0.8960 1.0514 1.9155 1.8973 1.2557 1.6242 1.0750 1.9783 1.4812 1.1133 1.2365 0.8995 0.8633 0.7637 0.9624 1.1265 1.0905 1.0887 1.1503 1.0655 1.4306 1.5715 1.7316 1.6468 3.8793 3.3637 1.3964 5.6945 6.0929 6.1521 6.1845 6.2146 6.2733 6.3509 1.3514 2.6895 0.7213 16.6615 9.1629 15.4321 6.6703 14.7528 0.7414 9.4450 4.5880 30.7090 4.1664 52.2404 23.1754 2.1353 7.6360 17.3722 2.8161 1.6943 5.8926 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