Gaussian 09 GINC-KIMIK2027 CBGUSER 000137242 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 134.9345032 0 1 AuxInfo=1/0/N:5,4,3,1,2/rA:11BrFCCCHHHHHH/rB:;s2;s1s3;s3;s3;s4;s4;s5;s5;s5;/rC:;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20195.inp" -scrdir="/scratch/" chk=000137242.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000137242 1 2 3 4 5 6 7 8 9 10 11 79 19 12 12 12 1 1 1 1 1 1 78.9183361 18.9984033 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 1 2 3 3 3 4 4 5 5 5 4 3 4 5 6 7 8 9 10 11 1.9498 1.3635 1.5162 1.518 1.0953 1.093 1.0934 1.0951 1.0941 1.0947 estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 4 4 5 1 1 1 3 3 7 3 3 3 9 9 10 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 4 5 6 5 6 6 3 7 8 7 8 8 9 10 11 10 11 11 108.6271 107.6341 107.4487 111.5289 111.482 109.948 109.7397 106.6222 105.7162 112.3888 111.8998 110.1229 110.8163 111.3785 110.093 108.8008 106.9766 108.6466 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 5 5 5 6 6 6 2 2 2 4 4 4 6 6 6 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 5 5 5 5 5 5 5 5 5 1 7 8 1 7 8 1 7 8 9 10 11 9 10 11 9 10 11 -64.2171 177.3249 52.8101 177.3175 58.8595 -65.6553 53.9925 -64.4654 171.0198 -59.4663 179.2625 58.6779 59.5916 -61.6797 177.7357 -176.2156 62.5131 -58.0714 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 56 100 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 11 11 11 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= 861 NPrTT= 4113 LenC2= 859 LenP2D= 3387. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 63 RedAO= T EigKep= 5.81D-03 NBF= 63 NBsUse= 63 1.00D-06 EigRej= -1.00D+00 NBFU= 63 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 56 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00266 0.00540 0.03945 0.05377 0.05608 0.05638 0.05786 0.05884 0.09774 0.14345 0.15895 0.16004 0.16125 0.16341 0.16514 0.18916 0.22400 0.23637 0.28853 0.30596 0.34048 0.34249 0.34339 0.34417 0.34518 0.35424 0.37496 RFO step: Lambda=-2.53331361D-07. 1 2 3 0.00226406 0.00000325 0.00000000 0.00000319 0.00000087 0.00000087 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 3.82434 2.78020 2.88074 2.89704 2.08831 2.08069 2.07944 2.08613 2.08827 2.08388 1.88661 1.87680 1.84778 1.96176 1.94092 1.94419 1.96021 1.83526 1.84150 1.94268 1.94347 1.93565 1.94058 1.93335 1.90927 1.89909 1.88951 1.89085 -1.22194 3.00869 0.83903 2.99267 0.94012 -1.22954 0.79930 -1.25326 2.86027 -1.12513 3.04406 0.96088 0.94920 -1.16479 3.03521 3.14079 1.02680 -1.05638 -0.00002 -0.00022 0.00013 0.00004 0.00004 0.00003 0.00004 0.00003 0.00002 0.00005 0.00000 0.00007 0.00000 -0.00006 0.00001 0.00000 0.00003 0.00001 0.00003 -0.00001 -0.00006 0.00001 0.00004 -0.00004 -0.00001 0.00000 -0.00001 0.00002 0.00001 -0.00001 0.00002 -0.00003 -0.00005 -0.00002 0.00001 -0.00001 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00003 -0.00004 -0.00003 -0.00032 -0.00087 0.00037 0.00012 0.00007 0.00000 0.00018 0.00014 -0.00006 0.00019 -0.00028 0.00048 0.00014 0.00015 -0.00018 -0.00029 0.00015 0.00059 0.00063 0.00018 -0.00088 -0.00056 0.00044 0.00006 0.00003 -0.00021 -0.00037 0.00003 -0.00102 -0.00198 -0.00072 -0.00152 -0.00248 -0.00122 -0.00112 -0.00208 -0.00082 -0.00155 -0.00162 -0.00172 -0.00150 -0.00157 -0.00167 -0.00185 -0.00192 -0.00201 -0.00031 -0.00007 0.00022 -0.00012 0.00006 0.00007 -0.00003 -0.00002 0.00007 -0.00005 0.00029 0.00032 0.00035 -0.00048 -0.00009 -0.00031 0.00007 -0.00009 -0.00013 0.00001 -0.00001 0.00015 0.00004 -0.00029 -0.00014 0.00017 0.00018 0.00006 -0.00097 -0.00090 -0.00109 -0.00127 -0.00120 -0.00139 -0.00042 -0.00035 -0.00054 -0.00169 -0.00173 -0.00153 -0.00141 -0.00145 -0.00125 -0.00213 -0.00218 -0.00197 -0.00063 -0.00094 0.00059 -0.00001 0.00013 0.00007 0.00016 0.00012 0.00001 0.00013 0.00001 0.00080 0.00049 -0.00033 -0.00026 -0.00059 0.00022 0.00050 0.00050 0.00018 -0.00089 -0.00042 0.00048 -0.00024 -0.00011 -0.00004 -0.00019 0.00009 -0.00199 -0.00289 -0.00181 -0.00279 -0.00368 -0.00261 -0.00154 -0.00243 -0.00136 -0.00324 -0.00335 -0.00325 -0.00291 -0.00302 -0.00292 -0.00398 -0.00409 -0.00399 3.82371 2.77925 2.88132 2.89703 2.08844 2.08076 2.07960 2.08625 2.08828 2.08401 1.88662 1.87760 1.84827 1.96142 1.94066 1.94360 1.96043 1.83576 1.84200 1.94287 1.94258 1.93523 1.94107 1.93311 1.90917 1.89905 1.88931 1.89093 -1.22393 3.00580 0.83722 2.98989 0.93644 -1.23215 0.79776 -1.25569 2.85891 -1.12837 3.04070 0.95763 0.94629 -1.16782 3.03230 3.13681 1.02271 -1.06037 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000220 0.000047 0.007346 0.002264 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.865022e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 1 2 3 3 3 4 4 5 5 5 4 3 4 5 6 7 8 9 10 11 2.0238 1.4712 1.5244 1.533 1.1051 1.1011 1.1004 1.1039 1.1051 1.1027 -DE/DX = 0.0|-DE/DX = -0.0002|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 2 2 2 4 4 5 1 1 1 3 3 7 3 3 3 9 9 10 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 4 5 6 5 6 6 3 7 8 7 8 8 9 10 11 10 11 11 108.095 107.5327 105.8702 112.4003 111.2064 111.3939 112.3117 105.1527 105.51 111.3076 111.3527 110.9046 111.1873 110.7726 109.3933 108.8098 108.2607 108.3375 -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 = 0.0|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 2 2 2 5 5 5 6 6 6 2 2 2 4 4 4 6 6 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 5 5 5 5 5 5 5 5 1 7 8 1 7 8 1 7 8 9 10 11 9 10 11 9 10 -70.0121 172.3852 48.0729 171.4676 53.8649 -70.4474 45.7964 -71.8063 163.8814 -64.4654 174.4118 55.0543 54.3851 -66.7378 173.9048 179.9543 58.8314 -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 1 0 0 0 0 0 0 0 0 0 0 0 134.9345032 AuxInfo=1/0/N:5,4,3,1,2/rA:11BrFCCCHHHHHH/rB:;s2;s1s3;s3;s3;s4;s4;s5;s5;s5;/rC:;;;;;;;;;;; 0.000000 3.128644 0.000000 2.845648 1.363540 0.000000 1.949807 2.340709 1.516233 0.000000 4.242910 2.327574 1.517991 2.508489 0.000000 2.973664 1.988580 1.095260 2.171373 2.153681 0.000000 2.493139 3.302665 2.180858 1.093024 2.781639 2.572552 0.000000 2.480346 2.584878 2.175102 1.093365 2.828062 3.084898 1.792329 0.000000 4.591708 2.601577 2.164467 2.764905 1.095059 3.068035 3.123683 2.641949 0.000000 4.576857 3.286716 2.170745 2.789405 1.094083 2.525074 2.616968 3.230804 1.780002 0.000000 5.000685 2.584477 2.155119 3.456759 1.094732 2.477916 3.795186 3.807126 1.760012 1.778020 0.000000 8.6105010 1.4262676 1.2822109 -0.77662 -0.71448 -0.62983 -0.55792 -0.47629 -0.44170 -0.42865 -0.39441 -0.37438 -0.35693 -0.34163 -0.29757 -0.28718 -0.24427 -0.24183 -0.04092 0.03666 0.04469 0.05626 0.07826 0.10148 0.11265 0.13784 0.15592 0.17316 0.17908 0.18345 0.20994 0.24783 0.25815 0.29479 0.31928 0.34335 0.35278 0.37520 0.39473 0.41836 0.44763 0.46129 0.47657 0.72826 0.83226 0.90121 0.92513 0.96038 0.98912 1.04756 1.05191 1.06299 1.12034 1.15349 1.24168 1.90389 6.59580 22.41494 22.57090 22.61174 52.97476 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 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 -24.25597 -9.99086 -9.95395 -9.90301 -1.11348 -0.77662 -0.71448 -0.62983 -0.55792 -0.47629 -0.44170 -0.42865 -0.39441 -0.37438 -0.35693 -0.34163 -0.29757 -0.28718 -0.24427 -0.24183 -0.04092 0.03666 0.04469 0.05626 0.07826 0.10148 0.11265 0.13784 0.15592 0.17316 0.17908 0.18345 0.20994 0.24783 0.25815 0.29479 0.31928 0.34335 0.35278 0.37520 0.39473 0.41836 0.44763 0.46129 0.47657 0.72826 0.83226 0.90121 0.92513 0.96038 0.98912 1.04756 1.05191 1.06299 1.12034 1.15349 1.24168 1.90389 6.59580 22.41494 22.57090 22.61174 52.97476 0.00006 -0.00024 -0.00007 -0.00030 0.00562 0.40497 0.32370 0.29742 0.08738 -0.03295 -0.04134 0.09669 0.00024 -0.06618 0.02369 0.07850 -0.01551 0.00778 -0.00024 0.00437 -0.19452 -0.01188 0.04390 0.01974 0.00055 -0.04587 0.01928 0.03951 -0.04409 -0.02135 -0.03743 -0.00604 -0.02121 0.03255 -0.02389 0.00127 0.01051 0.00689 -0.11870 -0.09290 -0.12670 -0.01380 -0.01460 -0.00306 -0.01520 -0.11436 0.05142 0.02549 -0.02316 -0.00506 0.03492 0.03068 0.01562 -0.03120 0.02554 -0.01299 0.08568 -0.03432 -2.21749 0.03500 -0.01492 0.01568 -0.00804 -0.00010 0.00039 0.00241 0.00117 0.00071 0.22644 0.21547 0.23595 0.08173 -0.03000 -0.04719 0.10453 0.00139 -0.09236 0.04635 0.11132 -0.03229 0.00658 -0.01590 0.00890 -0.55168 -0.03422 0.17656 0.13480 0.12914 -0.19080 -0.06408 0.08821 -0.02846 -0.04892 -0.25434 -0.06299 0.00885 -0.08133 -0.05278 0.00290 -0.13373 0.37813 -0.97873 -0.36421 -0.50759 0.51461 -0.03551 -0.03037 0.21265 -0.32603 0.32901 0.05161 -0.25879 -0.18399 0.27432 0.23649 0.05687 -0.13939 0.13230 0.00944 0.22593 0.06739 3.63324 -0.11154 -0.04267 -0.06796 0.01376 0.00001 0.00020 -0.00059 -0.00001 -0.00444 -0.09085 -0.02780 0.04724 0.02935 -0.02946 -0.01991 0.17107 -0.00066 -0.22172 0.08827 0.35367 0.00268 0.12341 0.30673 -0.14381 0.41183 -0.03855 -0.11188 -0.23811 -0.08896 0.04825 0.07862 0.10490 0.03230 -0.03986 -0.05104 0.05327 -0.02280 0.06192 -0.03637 -0.11321 0.00883 0.22531 -0.21924 -0.20217 -0.37103 -0.17316 -0.66470 0.18021 -0.80247 0.29185 -0.14424 0.01268 0.24426 0.04353 -0.20251 -0.13010 -0.07698 0.09583 -0.04582 0.15890 -0.21077 -0.00094 0.09464 0.00593 0.02850 0.01111 0.00089 -0.00004 0.00000 -0.00016 -0.00003 0.00036 -0.04186 -0.01762 0.01540 0.03841 -0.04027 -0.09288 0.02289 0.07743 -0.05804 0.06121 0.17633 -0.13391 0.03577 -0.30094 0.55690 0.19266 0.04708 -0.17374 0.03549 -0.07400 -0.02355 0.06448 0.07668 0.03166 -0.04445 0.01476 -0.03798 0.07186 0.10365 0.04015 -0.00810 0.03871 -0.02143 0.07074 -0.14155 -0.27280 -0.13466 -0.65965 -0.75044 0.64052 0.11291 -0.09251 -0.07485 0.10182 0.04597 0.06931 -0.03194 0.01380 0.00942 0.02998 0.00428 -0.04884 -0.04225 0.02701 0.00380 0.00693 0.00266 0.00293 -0.00002 -0.00003 0.00008 0.00000 0.00040 0.02289 0.01078 -0.01117 -0.03451 -0.03432 0.05316 -0.04542 0.11628 0.00722 -0.00864 -0.11827 0.11727 -0.05110 0.53559 0.39651 -0.12495 -0.16349 -0.01478 0.06780 0.00943 0.05594 -0.02710 -0.07729 -0.01133 -0.02913 -0.06693 -0.00455 0.12878 -0.02857 0.03413 -0.06914 0.06513 0.01428 -0.12433 0.15315 0.23442 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2.14988 -0.20448 -0.45667 0.01540 -0.12074 -0.11993 -0.15506 -0.00350 -0.02156 0.00002 -0.00028 -0.00015 -0.00045 0.00332 0.01947 -0.07116 0.08431 -0.08323 -0.05853 -0.03676 -0.04970 -0.09852 0.05227 0.23442 -0.04163 0.05639 0.05696 0.00380 0.00975 0.01616 0.00166 -0.00311 -0.00199 -0.07660 -0.05162 -0.03551 0.01742 -0.05465 0.11213 -0.05432 -0.06519 -0.04460 0.03716 -0.07249 0.03027 -0.05471 0.00895 0.06149 -0.00922 0.04051 0.00582 -0.07268 -0.00051 -0.04773 -0.23079 -0.06978 0.36086 -0.00956 0.06693 0.01812 -0.43094 0.86852 0.65034 0.62666 0.24259 0.51294 0.07543 0.10057 0.02325 -0.00836 0.01105 -0.00222 0.00006 0.00049 0.00002 0.00412 -0.00529 -0.00647 -0.00468 0.01514 -0.03084 -0.01855 -0.02676 -0.02765 -0.05090 0.03484 0.16624 -0.00790 0.08734 0.08439 -0.01823 -0.00762 -0.02990 -0.01785 -0.11202 -0.23033 -0.46063 -0.76979 -0.70321 -0.38039 -0.23817 1.55772 -0.27878 -1.40448 0.50798 0.28380 -0.55365 -0.56095 -0.19590 0.15786 -0.00459 0.49270 0.13748 0.63852 -0.48032 0.02635 0.02403 -0.65212 0.58456 -1.39204 0.40352 -0.20622 -0.60901 1.02002 -1.38854 -0.92867 -1.11508 0.42820 -0.45422 -0.09865 -0.15558 -0.08421 0.08602 -0.13002 -0.00753 0.00000 -0.00035 -0.00012 -0.00046 0.00085 0.02133 -0.07539 0.08503 -0.06894 0.05841 -0.07051 -0.08345 0.00310 -0.20315 -0.11144 -0.09834 -0.05091 0.05413 -0.00367 -0.00338 0.02194 -0.00949 -0.01111 -0.05021 0.08482 -0.01453 -0.01514 -0.02445 -0.01556 -0.11459 -0.03405 -0.08783 -0.00771 0.05405 0.06734 0.02625 0.01024 -0.07482 0.00050 0.00145 0.02243 -0.03548 -0.07102 0.00819 -0.04358 -0.29287 -0.26337 0.10168 -0.07326 0.33164 0.29624 0.60363 -0.48473 0.75100 -0.52591 0.41604 0.54078 0.01080 0.07691 0.02338 -0.00995 0.00991 0.00097 0.00009 0.00067 -0.00019 0.00387 0.00453 -0.00684 -0.00093 0.01949 -0.03141 0.03467 -0.03355 -0.03409 0.00251 -0.14173 -0.08866 -0.08345 -0.07272 0.10383 -0.00408 0.03022 -0.00373 -0.03323 -0.22004 -0.36866 0.34840 -0.37697 -0.39858 -0.96510 0.18107 -1.34423 -0.39033 -1.26261 -1.12034 -0.06768 0.94168 0.59146 -0.00540 0.13602 -0.11070 -0.34016 0.42462 0.57662 -0.33610 0.03726 -0.02727 -0.30648 1.09205 -0.78374 0.94156 -0.41229 -0.40975 -1.18388 0.90354 -1.25696 1.11334 -0.10900 -0.33930 0.10525 0.02252 -0.07729 0.09028 -0.11952 -0.00687 0.00003 -0.00022 -0.00017 -0.00041 0.00324 0.01624 -0.06965 0.09697 -0.05346 0.01791 0.07546 -0.10713 0.02494 0.13907 -0.10167 0.18174 -0.05846 -0.01326 0.02862 -0.00879 -0.05191 -0.00017 0.00955 0.02001 -0.02494 0.01959 -0.02421 -0.02835 0.14146 0.00377 0.00311 0.06159 -0.03120 -0.01311 -0.02627 -0.07345 0.11990 -0.04593 0.07273 -0.00790 -0.00687 -0.00325 -0.07303 0.01435 -0.02028 -0.19122 -0.03296 0.31039 0.01857 0.32413 -0.01691 0.22232 -0.12291 -0.93813 0.43784 0.89759 0.32582 0.08068 0.13095 0.01965 -0.00602 0.01179 -0.00334 -0.00007 -0.00010 0.00128 0.00360 -0.00234 -0.00929 -0.00579 0.01578 -0.02219 0.01305 0.04727 -0.05908 0.01238 0.06683 -0.04782 0.14873 -0.05814 -0.01736 0.03939 -0.00989 -0.18217 -0.03677 -0.03689 -0.06418 0.05005 -0.39808 -0.47486 -0.68808 1.88210 0.17966 -0.04880 1.03771 0.04135 0.15637 -0.28882 -0.24129 0.34429 -0.47209 1.28253 0.12151 0.43882 -0.36213 -0.85833 0.07016 -0.47567 -0.58396 0.70010 -1.08882 0.25162 -0.95402 -0.38876 -0.14519 0.36908 1.85904 -0.89707 -1.35476 0.34346 -0.13176 -0.59751 -0.07834 0.01716 -0.14056 0.00579 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 F 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 H 1S 2S 7 H 1S 2S 8 H 1S 2S 9 H 1S 2S 10 H 1S 2S 11 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 F 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 H 1S|2S|7 H 1S|2S|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S 1.21225 0.76876 1.02987 1.29881 1.33738 0.25035 0.47617 0.53184 0.02776 0.02296 0.02308 1.13092 0.86141 1.01875 0.91914 1.42060 1.15549 1.37249 0.49545 0.34224 0.46605 1.17443 0.81411 0.76728 0.44097 0.91470 0.69371 0.93814 0.03244 0.01020 0.11513 1.17437 0.81414 0.73034 0.79643 0.76324 0.92460 0.95147 0.08943 0.21720 0.25809 1.17419 0.81434 0.72976 0.67561 0.87817 0.92792 0.93625 0.13805 0.20755 0.21991 0.52041 0.26130 0.51162 0.20920 0.51032 0.19525 0.51109 0.25850 0.51140 0.27429 0.51089 0.24178 -2.1431 -2.5666 -0.2092 3.3502 -42.0493 -40.9594 -38.3789 1.1602 0.6507 -0.9970 -1.5867 -0.4969 2.0836 1.1602 0.6507 -0.9970 -66.1927 2.9482 5.6784 -18.3661 6.7034 -0.8204 -21.1332 2.8545 0.1567 -0.5376 -726.4042 -148.1657 -72.9734 5.4265 1.2228 -5.1202 4.7056 7.6363 0.2619 -150.0243 -137.8298 -38.7555 -2.3379 3.6389 -2.1518 0 0 0 0 0 0 0 0 0 0 0 134.9345032 AuxInfo=1/0/N:5,4,3,1,2/rA:11BrFCCCHHHHHH/rB:;s2;s1s3;s3;s3;s4;s4;s5;s5;s5;/rC:;;;;;;;;;;; 0.000000 3.351383 0.000000 2.960051 1.471217 0.000000 2.023756 2.425182 1.524421 0.000000 4.363433 2.423554 1.533045 2.540716 0.000000 3.021001 2.067580 1.105086 2.182619 2.192582 0.000000 2.544172 3.394561 2.180827 1.101054 2.764079 2.618378 0.000000 2.549007 2.600921 2.180890 1.100393 2.895429 3.089545 1.813231 0.000000 4.723795 2.724768 2.189109 2.769688 1.103930 3.112756 3.032845 2.692810 0.000000 4.669853 3.395447 2.184735 2.860626 1.105066 2.538852 2.643179 3.377431 1.796247 0.000000 5.124295 2.620157 2.165400 3.483510 1.102740 2.527478 3.800901 3.842657 1.788180 1.789968 0.000000 7.8410635 1.3173599 1.1833063 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= 63 63 63 63 63 MxSgAt= 11 MxSgA2= 11. 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 11 11 11 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 11 11 11 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 11 11 11 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 11 11 11 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 11 11 11 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= 861 NPrTT= 4113 LenC2= 859 LenP2D= 3370. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 63 RedAO= T EigKep= 6.35D-03 NBF= 63 NBsUse= 63 1.00D-06 EigRej= -1.00D+00 NBFU= 63 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= 63 63 63 63 63 MxSgAt= 11 MxSgA2= 11. 1 Closed 1 1 1 -230.782403531243 -230.810896389268 -0.028492858024 -230.875912936366 -0.065016547098 -230.876164289370 -0.000251353004 -230.877126090886 -0.000961801516 -230.877131097994 -0.000005007109 -230.877133254844 -0.000002156849 -230.877133285024 -0.000000030181 -230.877133287347 -0.000000002323 -230.877133287551 -0.000000000204 -230.877133287558 -0.000000000007 -230.877133287557 0.000000000001 -230.877133288 12 2.213147145505e+02 -8.710522702479e+02 2.519117876276e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=2946391. IVT= 31235 IEndB= 31235 NGot= 939524096 MDV= 937459726 LenX= 937459726 LenY= 937455316 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= 2016 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -8.43141457e-01 -1.00977142e+00 -8.23207127e-02 1 2 3 4 5 6 7 8 9 10 11 35 9 6 6 6 1 1 1 1 1 1 0.024789242 0.007501992 -0.005458525 0.000768356 0.066928157 0.024999906 -0.006815644 -0.050400567 -0.016065640 -0.006382404 -0.007905954 0.001146146 -0.006163272 -0.004646119 0.000459427 0.003993118 -0.002788096 -0.008254031 -0.001657701 -0.004570734 -0.001930489 -0.003319688 0.000238494 0.004907135 -0.000223758 -0.001160646 0.006501498 -0.001399587 -0.006132388 -0.002596775 -0.003588660 0.002935862 -0.003708653 0.066928157 0.016600707 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -230.886406194972 -230.886430924357 -0.000024729386 -230.886430905761 0.000000018596 -230.886431018122 -0.000000112361 -230.886431027169 -0.000000009047 -230.886431027719 -0.000000000550 -230.886431027745 -0.000000000026 -230.886431027748 -0.000000000003 -230.886431027747 0.000000000001 -230.886431028 9 2.209138551020e+02 -8.608268111640e+02 2.471229004947e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=2946391. IVT= 31235 IEndB= 31235 NGot= 939524096 MDV= 937459726 LenX= 937459726 LenY= 937455316 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= 2016 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 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 -24.246308 -9.998077 -9.964669 -9.913646 -1.065342 -0.767605 -0.715499 -0.633965 -0.554058 -0.462713 -0.429009 -0.417619 -0.389960 -0.368502 -0.352922 -0.337950 -0.294751 -0.288144 -0.246781 -0.243924 -0.061801 0.027890 0.037403 0.043856 0.056041 0.095236 0.106784 0.130909 0.149314 0.160408 0.170572 0.177137 0.199051 0.243521 0.256455 0.288586 0.318897 0.328089 0.346574 0.363624 0.389840 0.410164 0.446647 0.462199 0.483101 0.717435 0.828481 0.899131 0.933546 0.953163 0.972275 1.040176 1.044221 1.052694 1.101980 1.144150 1.228357 1.848327 6.335251 22.404073 22.556954 22.595884 52.952006 37.169455 15.961320 15.957676 15.956136 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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 H 1S 2S 7 H 1S 2S 8 H 1S 2S 9 H 1S 2S 10 H 1S 2S 11 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 F 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 H 1S|2S|7 H 1S|2S|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S 1.21408 0.76821 1.00403 1.32220 1.32457 0.25446 0.51164 0.53156 0.02566 0.02480 0.02445 1.13101 0.86138 1.02124 0.93506 1.41468 1.12664 1.36512 0.50921 0.38096 0.48498 1.17459 0.81408 0.76646 0.49041 0.90145 0.65996 0.92297 0.02512 0.01971 0.12757 1.17445 0.81417 0.73149 0.79947 0.73862 0.92121 0.93838 0.09990 0.20831 0.24136 1.17422 0.81438 0.72888 0.68534 0.86809 0.92105 0.93452 0.13480 0.20468 0.21797 0.51384 0.25926 0.50762 0.22226 0.50609 0.19976 0.50733 0.26141 0.50646 0.27859 0.50652 0.24132 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 Br F C C C H H H H H H -0.005659 -0.230290 0.097699 -0.667345 -0.683936 0.226896 0.270117 0.294144 0.231261 0.214952 0.252160 0.00000 -8.96067966e-01 -1.12272550e+00 -9.05884274e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.2776 -2.8537 -0.2303 3.6584 -41.9818 -41.5841 -38.2843 1.6782 0.8364 -1.1042 -1.3650 -0.9674 2.3324 1.6782 0.8364 -1.1042 -70.7576 5.1533 8.6450 -20.2455 7.2370 -0.3511 -22.3119 3.8466 1.1600 -0.5244 -771.0314 -158.4709 -76.7303 15.3378 7.8868 5.8562 2.4610 16.9874 -1.7465 -162.1496 -146.3757 -41.1248 -3.1341 7.1916 2.0329 0 -230.886431 2.933E-9 9.797E-5 -1.0148767,-0.7192394,1.7341161,1.2477245,0.6218222,-0.8209588 C01 [X(C3H6Br1F1)] -0.896068 -1.1227255 -0.0905884 @ -0.000016736 -0.000020103 -0.000019315 0.000036814 -0.000198158 -0.000097370 -0.000146535 0.000403737 0.000124293 0.000197078 -0.000044325 -0.000043837 0.000026505 -0.000080428 0.000006665 0.000006113 -0.000054218 -0.000049847 -0.000031109 -0.000036679 0.000010496 -0.000036845 0.000011108 0.000031234 -0.000011510 -0.000017850 0.000039385 0.000008715 -0.000005820 -0.000014651 -0.000032490 0.000042737 0.000012947 134.9345032 AuxInfo=1/0/N:5,4,3,1,2/rA:11BrFCCCHHHHHH/rB:;s2;s1s3;s3;s3;s4;s4;s5;s5;s5;/rC:;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000137242 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 27 C1[X(C3H6BrF)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 134.9345032 0 1 AuxInfo=1/0/N:5,4,3,1,2/rA:11BrFCCCHHHHHH/rB:;s2;s1s3;s3;s3;s4;s4;s5;s5;s5;/rC:;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23929.inp" -scrdir="/scratch/" chk=000137242-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 000137242 1 2 3 4 5 6 7 8 9 10 11 79 19 12 12 12 1 1 1 1 1 1 78.9183361 18.9984033 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 0 0 0 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 (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| 0.000445 0.000106 0.011059 0.003851 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.890532e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 161.9036184262 63 139 63 20 20 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 11 11 11 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 134.9345032 AuxInfo=1/0/N:5,4,3,1,2/rA:11BrFCCCHHHHHH/rB:;s2;s1s3;s3;s3;s4;s4;s5;s5;s5;/rC:;;;;;;;;;;; 0.000000 3.351383 0.000000 2.960051 1.471217 0.000000 2.023756 2.425183 1.524422 0.000000 4.363433 2.423553 1.533045 2.540716 0.000000 3.021001 2.067580 1.105086 2.182619 2.192582 0.000000 2.544173 3.394561 2.180827 1.101053 2.764079 2.618377 0.000000 2.549008 2.600921 2.180890 1.100392 2.895428 3.089544 1.813230 0.000000 4.723795 2.724768 2.189109 2.769688 1.103931 3.112755 3.032845 2.692809 0.000000 4.669854 3.395447 2.184735 2.860626 1.105066 2.538851 2.643179 3.377431 1.796247 0.000000 5.124296 2.620157 2.165400 3.483511 1.102740 2.527478 3.800901 3.842656 1.788181 1.789968 0.000000 C3H6BrF C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 134.9345032 AuxInfo=1/0/N:5,4,3,1,2/rA:11BrFCCCHHHHHH/rB:;s2;s1s3;s3;s3;s4;s4;s5;s5;s5;/rC:;;;;;;;;;;; 7.8410631 1.3173597 1.1833062 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= 861 NPrTT= 4113 LenC2= 859 LenP2D= 3370. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 63 RedAO= T EigKep= 6.35D-03 NBF= 63 NBsUse= 63 1.00D-06 EigRej= -1.00D+00 NBFU= 63 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= 63 63 63 63 63 MxSgAt= 11 MxSgA2= 11. 1 Closed 1 1 1 -230.798989910247 -230.822665604456 -0.023675694209 -230.884702418095 -0.062036813639 -230.885351565543 -0.000649147448 -230.886391129694 -0.001039564152 -230.886401545830 -0.000010416136 -230.886407334647 -0.000005788816 -230.886407367588 -0.000000032941 -230.886407370959 -0.000000003371 -230.886407371212 -0.000000000254 -230.886407371231 -0.000000000019 -230.886407371231 0.000000000000 -230.886407371 12 2.209138958632e+02 -8.608268396656e+02 2.471229180050e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=2946495. IVT= 31339 IEndB= 31339 NGot= 939524096 MDV= 937459622 LenX= 937459622 LenY= 937455212 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= 2016 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 11. Will process 12 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111 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= 939523919 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=2916888. 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= 2016 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 36 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 34 vectors produced by pass 0 Test12= 2.39D-15 2.78D-09 XBig12= 7.38D+01 6.40D+00. AX will form 34 AO Fock derivatives at one time. 33 vectors produced by pass 1 Test12= 2.39D-15 2.78D-09 XBig12= 1.15D+01 1.08D+00. 33 vectors produced by pass 2 Test12= 2.39D-15 2.78D-09 XBig12= 5.75D-02 6.96D-02. 33 vectors produced by pass 3 Test12= 2.39D-15 2.78D-09 XBig12= 6.85D-06 5.11D-04. 16 vectors produced by pass 4 Test12= 2.39D-15 2.78D-09 XBig12= 4.15D-10 3.51D-06. 3 vectors produced by pass 5 Test12= 2.39D-15 2.78D-09 XBig12= 8.30D-15 1.64D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 152 with 36 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 46.47 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 67.446 7.582 38.000 -3.242 -1.728 33.955 99.872 15.118 61.326 -9.180 -1.985 51.676 (Enter /mnt/data/applications/G09/g09/l716.exe) PT112.700S 2017-07-12T03:10:23.000+02:00 -24.24631 -9.99808 -9.96467 -9.91364 -1.06534 -0.76761 -0.71550 -0.63396 -0.55406 -0.46271 -0.42901 -0.41762 -0.38996 -0.36850 -0.35292 -0.33795 -0.29475 -0.28814 -0.24678 -0.24392 -0.06180 0.02789 0.03740 0.04384 0.05604 0.09524 0.10679 0.13091 0.14932 0.16041 0.17057 0.17714 0.19905 0.24352 0.25646 0.28859 0.31889 0.32809 0.34657 0.36362 0.38983 0.41016 0.44664 0.46218 0.48307 0.71745 0.82848 0.89914 0.93355 0.95317 0.97228 1.04018 1.04422 1.05269 1.10198 1.14415 1.22835 1.84833 6.33526 22.40408 22.55696 22.59589 52.95200 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 Br F C C C H H H H H H -0.005666 -0.230293 0.097693 -0.667323 -0.683928 0.226902 0.270113 0.294141 0.231253 0.214950 0.252159 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 Br F C C C -0.005666 -0.230293 0.324595 -0.103069 0.014433 0.00000 -8.64629865e-01 -1.14455256e+00 -1.18726529e-01 6.74457890e+01 7.58177052e+00 3.80004491e+01 -3.24246576e+00 -1.72838387e+00 3.39548885e+01 -18.9978 -10.8601 -8.1339 -0.0007 -0.0004 -0.0002 80.7095 170.3001 205.9209 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 80.7050 170.3001 205.9208 280.4146 400.9394 424.6204 632.3889 778.9624 861.3863 914.9396 1014.7653 1082.0784 1133.7475 1177.7922 1233.1564 1312.9342 1333.5287 1390.0484 1421.8154 1459.5625 1473.9244 2995.7933 3043.9779 3058.2610 3094.8393 3107.4779 3145.3428 4.0450 4.1273 1.0928 3.2193 3.2584 2.6678 4.1345 3.1436 1.5340 1.8907 1.6266 2.0536 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0.000 0.000 0.000 0.889 2.981 40.720 0.889 2.981 27.666 55.404 14.917 13.072 1 0.600 1.962 3.874 2 0.625 1.879 2.432 3 0.640 1.831 2.080 4 0.680 1.710 1.531 5 0.767 1.468 0.959 6 0.787 1.417 0.876 0.284415e-24 -24.546048 -56.519364 0.292556e+15 14.466209 33.309677 0.176033e-37 -37.754407 -86.932734 1 0.255153e+01 0.406800 0.936692 2 0.118324e+01 0.073074 0.168259 3 0.966091e+00 -0.014982 -0.034498 4 0.685484e+00 -0.164003 -0.377630 5 0.444241e+00 -0.352381 -0.811388 6 0.412056e+00 -0.385043 -0.886595 0.181071e+02 1.257850 2.896307 1 0.310006e+01 0.491369 1.131420 2 0.178455e+01 0.251528 0.579165 3 0.158781e+01 0.200799 0.462356 4 0.134846e+01 0.129839 0.298965 5 0.116884e+01 0.067756 0.156014 6 0.114791e+01 0.059909 0.137945 0.100000e+01 0.000000 0.000000 0.650846e+08 7.813478 17.991199 0.248245e+06 5.394881 12.422172 000137242 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.1977 -2.9092 -0.3018 3.6584 -38.0548 -41.6640 -38.1811 4.4016 0.8075 -1.0281 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