Gaussian 09 GINC-KIMIK2073 CBGUSER 000101060 EM64L-G09RevD.01 24-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 187.95569999999992 0 1 AuxInfo=1/0/N:8,9,7,6,5,1,4,2,3/E:(1,2)(8,9)/CRV:3.3,7.1/rA:18BrOOO1CCC3CCHHHHHHHHH/rB:;;;s2s3;s1s5;s4s6;s2;s3;s5;s6;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13423.inp" -scrdir="/scratch/" chk=000101060.chk nprocshared=4 mem=3GB #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 000101060 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 79 16 16 16 12 12 12 12 12 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 15.9949146 15.9949146 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 3 0 0 0 0 0 0 0 0 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 (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 1 2 2 3 3 4 5 5 6 6 7 8 8 8 9 9 9 6 5 8 5 9 7 6 10 7 11 12 13 14 15 16 17 18 1.9533 1.4336 1.4213 1.4355 1.4214 1.2272 1.5311 1.0982 1.5123 1.0933 1.1048 1.0945 1.0933 1.0939 1.0934 1.0942 1.0938 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 2 2 2 3 3 6 1 1 1 5 5 7 4 4 6 2 2 2 13 13 14 3 3 3 16 16 17 2 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 8 9 3 6 10 6 10 10 5 7 11 7 11 11 6 12 12 13 14 15 14 15 15 16 17 18 17 18 18 113.0433 112.4283 110.9979 109.0697 109.3221 109.1339 108.0803 110.2294 110.0144 105.369 105.112 115.3844 112.4754 107.7642 124.5505 119.7741 115.6048 111.5228 111.0 107.7781 110.829 108.173 107.3555 108.196 110.6474 110.8127 108.5278 108.2991 110.2727 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 5 5 5 9 9 9 5 5 5 2 2 2 3 3 3 10 10 10 1 1 5 5 11 11 2 2 2 2 2 2 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 5 5 5 8 8 8 5 5 5 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 3 6 10 13 14 15 2 6 10 16 17 18 1 7 11 1 7 11 1 7 11 4 12 4 12 4 12 -179.342 60.3823 -60.2086 44.7178 -79.3942 163.3072 60.5093 -179.2531 -59.367 175.9388 57.1675 -65.4723 178.541 59.525 -64.6533 57.1252 -61.8908 173.9309 -61.4261 179.5579 55.3796 -127.1116 55.9621 -5.5573 177.5164 121.0511 -55.8752 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 83 108 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 18 18 18 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= 2556 NPrTT= 12604 LenC2= 2509 LenP2D= 9114. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 109 RedAO= T EigKep= 4.18D-03 NBF= 109 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 109 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00226 0.00501 0.00574 0.00863 0.01200 0.01406 0.04164 0.04607 0.05269 0.05892 0.06994 0.09391 0.09850 0.10158 0.10658 0.10739 0.11382 0.14170 0.15879 0.15979 0.16009 0.16030 0.16111 0.16280 0.16729 0.18289 0.19070 0.21082 0.22337 0.22756 0.25448 0.26408 0.29522 0.31028 0.33146 0.33761 0.34167 0.34317 0.34346 0.34381 0.34396 0.34449 0.34602 0.37498 0.40054 0.42283 0.43556 0.92026 RFO step: Lambda=-1.26785662D-07. 1 2 3 0.00258843 0.00000424 0.00000000 0.00000262 0.00000019 0.00000019 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 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 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 3.87119 2.79313 2.77620 2.68627 2.77673 2.35250 2.90189 2.11514 2.90620 2.08920 2.11564 2.09726 2.09664 2.08009 2.07790 2.09939 2.08650 1.98494 1.98105 1.92763 1.87912 1.89131 1.89501 1.94402 1.92578 1.93001 1.86233 1.78897 2.05760 1.91098 1.89438 2.19341 2.12750 1.96199 1.94676 1.95736 1.84228 1.90188 1.91276 1.90143 1.84109 1.93454 1.92932 1.91426 1.92362 1.91972 -2.46085 1.75597 -0.32700 0.97109 -1.16777 3.04723 1.12342 -3.10314 -0.97917 3.08347 1.01274 -1.12056 -2.94146 1.19319 -0.98285 1.25449 -0.89403 -3.07008 -0.88059 -3.02912 1.07802 -2.39379 0.77323 -0.21148 2.95553 1.97275 -1.14342 0.00006 0.00008 0.00010 0.00000 0.00013 -0.00003 0.00001 -0.00003 -0.00004 -0.00002 -0.00001 -0.00004 -0.00001 -0.00001 -0.00001 -0.00004 -0.00001 0.00001 -0.00004 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00004 -0.00003 -0.00001 -0.00002 0.00001 0.00000 0.00001 0.00001 -0.00002 0.00002 -0.00002 -0.00002 0.00000 -0.00001 0.00003 0.00000 -0.00003 -0.00002 0.00002 0.00001 0.00002 0.00001 0.00001 0.00002 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00000 0.00002 0.00042 -0.00036 0.00043 -0.00021 0.00050 -0.00003 0.00017 0.00010 -0.00028 0.00001 0.00000 -0.00008 -0.00008 -0.00010 -0.00009 -0.00010 -0.00006 0.00008 -0.00021 -0.00015 0.00024 0.00013 0.00005 -0.00014 -0.00012 -0.00011 -0.00005 -0.00015 0.00034 0.00029 -0.00040 0.00035 -0.00025 -0.00011 -0.00024 -0.00001 0.00006 0.00001 0.00017 0.00002 -0.00008 -0.00021 -0.00012 0.00011 0.00017 0.00012 -0.00355 -0.00367 -0.00374 0.00055 0.00072 0.00066 0.00163 0.00187 0.00166 -0.00024 -0.00022 -0.00014 0.00031 0.00020 0.00023 0.00032 0.00021 0.00025 0.00054 0.00044 0.00047 0.00043 0.00088 0.00049 0.00095 0.00080 0.00125 0.00009 0.00025 0.00000 0.00012 0.00009 0.00002 -0.00006 -0.00009 0.00001 -0.00004 0.00000 -0.00004 0.00001 0.00002 0.00004 -0.00004 0.00000 -0.00012 -0.00006 -0.00007 0.00011 -0.00018 0.00006 0.00008 -0.00001 -0.00004 -0.00005 -0.00002 -0.00007 0.00003 0.00016 -0.00006 0.00005 0.00001 -0.00003 0.00007 -0.00015 0.00015 0.00003 -0.00009 0.00011 -0.00006 -0.00007 0.00000 -0.00016 0.00017 -0.00098 -0.00108 -0.00104 0.00139 0.00116 0.00132 -0.00002 0.00012 0.00020 0.00007 0.00003 -0.00009 0.00000 0.00016 -0.00003 -0.00002 0.00015 -0.00005 -0.00016 0.00001 -0.00019 -0.00016 -0.00014 -0.00031 -0.00030 -0.00018 -0.00017 0.00051 -0.00010 0.00043 -0.00009 0.00059 -0.00002 0.00011 0.00001 -0.00027 -0.00003 0.00001 -0.00012 -0.00006 -0.00008 -0.00005 -0.00014 -0.00006 -0.00004 -0.00027 -0.00022 0.00036 -0.00005 0.00011 -0.00006 -0.00013 -0.00015 -0.00010 -0.00016 0.00027 0.00032 -0.00024 0.00029 -0.00020 -0.00010 -0.00026 0.00006 -0.00009 0.00016 0.00020 -0.00007 0.00003 -0.00027 -0.00020 0.00011 0.00002 0.00029 -0.00453 -0.00475 -0.00477 0.00194 0.00188 0.00198 0.00162 0.00199 0.00187 -0.00017 -0.00018 -0.00024 0.00030 0.00036 0.00020 0.00030 0.00036 0.00020 0.00039 0.00044 0.00028 0.00027 0.00074 0.00018 0.00065 0.00061 0.00108 3.87170 2.79303 2.77663 2.68619 2.77732 2.35249 2.90200 2.11515 2.90593 2.08917 2.11565 2.09714 2.09658 2.08001 2.07785 2.09925 2.08644 1.98490 1.98078 1.92741 1.87947 1.89126 1.89512 1.94396 1.92565 1.92986 1.86223 1.78881 2.05787 1.91129 1.89414 2.19371 2.12729 1.96189 1.94650 1.95742 1.84219 1.90204 1.91297 1.90136 1.84112 1.93427 1.92913 1.91437 1.92363 1.92001 -2.46538 1.75122 -0.33177 0.97302 -1.16590 3.04921 1.12503 -3.10115 -0.97730 3.08330 1.01256 -1.12080 -2.94116 1.19356 -0.98265 1.25480 -0.89367 -3.06988 -0.88021 -3.02868 1.07830 -2.39352 0.77397 -0.21131 2.95618 1.97336 -1.14234 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000127 0.000028 0.008234 0.002589 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.020850e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 2 2 3 3 4 5 5 6 6 7 8 8 8 9 9 9 6 5 8 5 9 7 6 10 7 11 12 13 14 15 16 17 18 2.0485 1.4781 1.4691 1.4215 1.4694 1.2449 1.5356 1.1193 1.5379 1.1056 1.1196 1.1098 1.1095 1.1007 1.0996 1.1109 1.1041 -DE/DX = 0.0001|-DE/DX = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 5 5 2 2 2 3 3 6 1 1 1 5 5 7 4 4 6 2 2 2 13 13 14 3 3 3 16 16 17 2 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 8 9 3 6 10 6 10 10 5 7 11 7 11 11 6 12 12 13 14 15 14 15 15 16 17 18 17 18 18 113.7286 113.5059 110.4453 107.6654 108.3642 108.5762 111.3842 110.3392 110.5816 106.7036 102.5006 117.8919 109.4908 108.54 125.6733 121.8966 112.4137 111.5414 112.1485 105.5549 108.9697 109.5933 108.9438 105.4866 110.8408 110.5421 109.6788 110.2152 109.9916 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 8 8 8 5 5 5 9 9 9 5 5 5 2 2 2 3 3 3 10 10 10 1 1 5 5 11 2 2 2 2 2 2 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 6 6 6 6 6 5 5 5 8 8 8 5 5 5 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 3 6 10 13 14 15 2 6 10 16 17 18 1 7 11 1 7 11 1 7 11 4 12 4 12 4 -140.996 100.6098 -18.7356 55.6391 -66.9084 174.5932 64.3671 -177.7966 -56.1022 176.6701 58.0256 -64.2035 -168.5334 68.365 -56.313 71.8772 -51.2244 -175.9024 -50.4543 -173.5559 61.7661 -137.1539 44.3027 -12.1171 169.3394 113.0304 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 187.95569999999992 AuxInfo=1/0/N:8,9,7,6,5,1,4,2,3/E:(1,2)(8,9)/CRV:3.3,7.1/rA:18BrOOO1CCC3CCHHHHHHHHH/rB:;;;s2s3;s1s5;s4s6;s2;s3;s5;s6;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;; 0.000000 4.158607 0.000000 3.104040 2.364475 0.000000 3.781120 2.884390 3.004753 0.000000 2.864711 1.433590 1.435515 2.891021 0.000000 1.953272 2.415289 2.417793 2.428588 1.531075 0.000000 2.769139 2.972454 2.997002 1.227169 2.572250 1.512305 0.000000 4.672485 1.421337 3.644718 3.645929 2.381288 2.852167 3.498100 0.000000 4.386274 2.827377 1.421449 4.118338 2.374498 3.710584 4.322116 4.138578 0.000000 3.045317 2.074350 2.060370 3.969124 1.098154 2.170919 3.506157 2.641163 2.606628 0.000000 2.474670 2.743769 3.382150 3.106777 2.195281 1.093279 2.119249 2.599443 4.550637 2.514467 0.000000 2.954057 4.001129 3.994576 2.018158 3.558296 2.225237 1.104779 4.309645 5.364801 4.380271 2.512074 0.000000 4.603570 2.087930 3.920339 4.452758 2.559609 3.062022 4.074610 1.094461 4.350296 2.350865 2.629560 4.817238 0.000000 4.556654 2.080675 4.087939 3.306730 2.814892 2.687656 3.039729 1.093280 4.848919 3.251485 2.215192 3.648562 1.801124 0.000000 5.747101 2.041151 4.391392 4.286625 3.289985 3.899938 4.366383 1.093907 4.632387 3.526889 3.666869 5.181986 1.772366 1.762213 0.000000 4.841376 3.831259 2.046179 4.606445 3.305815 4.462886 4.900056 5.187932 1.093448 3.574765 5.403199 5.885818 5.433849 5.838311 5.667112 0.000000 4.544095 3.180740 2.077182 4.938663 2.623307 4.031943 4.946463 4.269817 1.094205 2.374486 4.721149 5.956482 4.210719 5.097320 4.769339 1.775753 0.000000 5.134028 2.547519 2.078880 4.087881 2.690496 4.082487 4.519401 3.849963 1.093788 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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 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 -18.78072 -18.77743 -18.77463 -10.01998 -10.00146 -9.97416 -9.95205 -9.93024 -1.00086 -0.98266 -0.94390 -0.79411 -0.69935 -0.65795 -0.63051 -0.58374 -0.52071 -0.48773 -0.47924 -0.44369 -0.43264 -0.41600 -0.39583 -0.39307 -0.38174 -0.37255 -0.35945 -0.34083 -0.29454 -0.28075 -0.26247 -0.25785 -0.23202 -0.22408 -0.20469 -0.09757 -0.03755 0.02763 0.03537 0.05043 0.05670 0.07383 0.09731 0.10465 0.11693 0.12074 0.14149 0.14851 0.15425 0.16533 0.17394 0.18831 0.19443 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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 17 H 1S 2S 18 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 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 O 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|17 H 1S|2S|18 H 1S|2S 1.21475 0.77400 1.25623 1.06169 1.33511 0.43693 0.26366 0.50385 0.03413 0.02390 0.02812 1.13231 0.85942 0.94224 0.89304 1.26843 0.98269 1.19562 0.43761 0.14079 0.36379 1.13232 0.85940 0.94375 0.89871 1.07223 1.14170 1.22617 0.25563 0.33292 0.37152 1.13256 0.85910 0.98546 0.85174 1.29597 0.94828 1.11993 0.36059 0.32555 0.24205 1.17452 0.81405 0.76000 0.49890 0.86600 0.75145 0.87998 0.01298 0.02049 0.11526 1.17442 0.81386 0.72827 0.80199 0.86577 0.81797 0.92093 0.11629 0.17647 0.20085 1.17463 0.81401 0.79964 0.44124 0.95232 0.68322 0.85499 0.11134 0.14677 0.03551 1.17427 0.81436 0.74852 0.65847 0.97600 0.82460 0.87338 0.21978 0.10655 0.14190 1.17428 0.81431 0.75031 0.65401 0.73532 0.96625 0.96914 0.06951 0.20201 0.18208 0.52189 0.26493 0.51220 0.16515 0.51466 0.28717 0.51864 0.27469 0.52098 0.26572 0.51591 0.23381 0.51678 0.24740 0.52004 0.28470 0.51533 0.23693 0.9717 1.6306 3.7186 4.1751 -58.1989 -59.3220 -66.9703 -4.0873 0.4795 5.3673 3.2982 2.1751 -5.4732 -4.0873 0.4795 5.3673 46.2905 44.1169 -31.7380 23.2203 9.9188 -17.5143 23.8866 9.3062 -8.7803 2.3951 -913.3768 -664.6855 -436.2673 -81.7191 67.3644 -53.3851 40.3833 59.2011 45.4076 -239.1235 -225.8288 -183.4313 15.4402 12.6621 -20.5353 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 187.95569999999992 AuxInfo=1/0/N:8,9,7,6,5,1,4,2,3/E:(1,2)(8,9)/CRV:3.3,7.1/rA:18BrOOO1CCC3CCHHHHHHHHH/rB:;;;s2s3;s1s5;s4s6;s2;s3;s5;s6;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;; 0.000000 4.274189 0.000000 3.350000 2.381858 0.000000 3.989977 3.112679 2.990336 0.000000 2.960809 1.478062 1.421515 3.012403 0.000000 2.048545 2.433172 2.402001 2.479479 1.535616 0.000000 2.893555 3.119102 2.949883 1.244892 2.633018 1.537894 0.000000 4.987524 1.469102 3.598659 4.448797 2.467896 3.331934 4.284746 0.000000 4.616085 2.913598 1.469382 4.203140 2.417841 3.753409 4.361149 3.857365 0.000000 3.035023 2.116579 2.105655 4.105401 1.119285 2.192199 3.574240 2.469162 2.677860 0.000000 2.529667 2.641617 3.355639 3.129074 2.171007 1.105556 2.160695 3.099829 4.574825 2.532394 0.000000 2.921490 4.154340 3.924469 2.067848 3.587947 2.220696 1.119550 5.191835 5.375069 4.395452 2.576002 0.000000 5.200608 2.141791 3.708015 5.217186 2.725348 3.856552 5.002464 1.109821 3.646355 2.317201 3.733819 5.921947 0.000000 4.752932 2.149015 4.163090 4.662385 2.820885 3.218131 4.257118 1.109496 4.677814 2.714857 2.633465 4.984601 1.806440 0.000000 5.990439 2.058438 4.339071 4.842284 3.373056 4.195750 4.897487 1.100736 4.448314 3.520229 3.940543 5.821718 1.806279 1.798762 0.000000 5.087214 3.887306 2.056933 4.557356 3.317942 4.456847 4.833365 4.930882 1.099576 3.645836 5.394911 5.784501 4.740469 5.746298 5.470975 0.000000 4.676760 3.323275 2.134204 5.057111 2.693787 4.093078 5.004140 3.909538 1.110950 2.469513 4.794216 5.961864 3.404325 4.668338 4.610520 1.807208 0.000000 5.368791 2.623176 2.125265 4.278512 2.733114 4.137550 4.637677 3.481438 1.104127 3.094056 4.824584 5.728800 3.340945 4.460181 3.822353 1.807540 1.814396 0.000000 1.3730947 0.6552987 0.6203122 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= 108 108 108 108 108 MxSgAt= 18 MxSgA2= 18. 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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= 2556 NPrTT= 12604 LenC2= 2502 LenP2D= 8993. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 109 RedAO= T EigKep= 4.67D-03 NBF= 109 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 109 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= 108 108 108 108 108 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 1 1 -434.216699790552 -434.017039835642 0.199659954910 -434.260512776810 -0.243472941168 -434.380764116779 -0.120251339969 -434.383838040955 -0.003073924176 -434.384971879281 -0.001133838327 -434.385047165986 -0.000075286704 -434.385069654470 -0.000022488484 -434.385070716555 -0.000001062085 -434.385071183177 -0.000000466621 -434.385071202727 -0.000000019551 -434.385071205665 -0.000000002938 -434.385071205805 -0.000000000140 -434.385071205804 0.000000000001 -434.385071206 14 4.241717751401e+02 -1.943647538324e+03 6.196355271061e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=18979063. IVT= 55537 IEndB= 55537 NGot= 402653184 MDV= 384624638 LenX= 384624638 LenY= 384612316 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= 5995 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 3.82312465e-01 6.41542570e-01 1.46299929e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 35 8 8 8 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.015272982 -0.020481144 0.011439272 0.015912272 -0.007336988 -0.019820602 -0.025903442 0.014411477 0.001018575 0.013382771 0.004248629 -0.029503832 -0.009876502 -0.012179307 -0.006982859 0.002756794 -0.001400104 -0.005942556 -0.006549717 0.004869725 0.006840911 0.006735166 0.016303844 0.004564907 0.018543912 -0.005499643 -0.007226625 0.004318355 -0.000924810 0.015149678 0.001677173 0.003337715 0.006315351 -0.010192102 -0.001684001 0.006221318 -0.000720554 -0.000937785 0.012000509 -0.008925720 0.006272293 0.002572117 0.004534869 0.002305862 -0.002281147 -0.003450407 -0.004509240 -0.002862915 0.007149925 -0.002042126 0.009666042 0.005880192 0.005245600 -0.001168142 0.029503832 0.010224452 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -434.399256410942 -434.399265615039 -0.000009204097 -434.399265126924 0.000000488115 -434.399265769006 -0.000000642082 -434.399265772610 -0.000000003603 -434.399265781519 -0.000000008909 -434.399265781765 -0.000000000246 -434.399265781777 -0.000000000012 -434.399265781778 -0.000000000001 -434.399265782 9 4.235906430087e+02 -1.916210451969e+03 6.063423210114e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=18977113. IVT= 55537 IEndB= 55537 NGot= 402653184 MDV= 384624638 LenX= 384624638 LenY= 384612316 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= 5995 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 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 -18.784863 -18.780794 -18.780749 -10.022910 -10.005702 -9.980792 -9.956059 -9.942373 -0.985780 -0.972330 -0.928250 -0.774117 -0.698267 -0.647384 -0.631818 -0.583672 -0.517334 -0.481046 -0.467473 -0.435674 -0.423397 -0.405962 -0.394822 -0.386518 -0.384544 -0.369762 -0.355326 -0.334794 -0.292339 -0.283817 -0.260598 -0.257040 -0.237452 -0.229322 -0.210872 -0.104969 -0.054748 0.029903 0.032461 0.037669 0.051245 0.060999 0.086384 0.095898 0.109476 0.114732 0.129726 0.136043 0.160386 0.166923 0.170531 0.178337 0.184099 0.195003 0.209394 0.228050 0.235358 0.254898 0.267678 0.297874 0.299458 0.313177 0.327147 0.333958 0.353414 0.381927 0.405687 0.412065 0.437642 0.450805 0.469753 0.476936 0.508002 0.512478 0.601554 0.662460 0.675120 0.716160 0.735662 0.800960 0.820071 0.833686 0.872160 0.899662 0.919144 0.932226 0.968040 1.006585 1.026100 1.049145 1.068562 1.080995 1.092245 1.141466 1.154748 1.245217 1.284724 1.622216 1.632714 1.802524 6.310687 22.373542 22.460252 22.513632 22.534562 22.584374 41.491282 41.497864 41.552950 29.117715 29.116912 29.116843 15.961307 15.956819 15.956622 15.958808 15.958469 2.389028 2.691247 2.646676 0.995302 1.294230 1.522744 1.630298 1.620318 1.557528 1.285815 1.573184 1.410660 1.338471 1.190724 1.489065 1.255930 1.467111 1.620689 1.465689 1.673236 2.052448 2.159251 0.862226 0.896286 2.184435 2.080259 2.298977 1.801727 1.695020 0.620190 0.755541 1.441730 1.152515 1.186064 1.298111 1.334849 1.759057 1.365246 1.343129 1.220021 1.401307 1.314366 1.382464 1.394445 1.438409 1.543814 1.504483 1.532921 1.663382 1.415544 1.535650 1.785282 1.540571 1.929745 1.823124 1.704380 2.019399 1.698220 1.732310 1.952320 1.841898 1.218373 1.190089 1.566550 3.154533 1.648967 2.052740 2.551672 2.581229 2.608827 2.573622 2.775451 2.665160 2.754352 2.973258 2.942531 2.902173 2.901742 2.738812 2.821517 2.593676 2.570417 2.702211 2.588021 2.591700 2.743169 2.757364 3.098738 2.890071 5.240670 5.033489 5.234412 3.089596 57.398901 57.391571 57.390789 57.397552 57.380989 105.847440 105.844429 105.845941 4.235906430087D+02 PT789.500S 2017-07-24T23:20:15.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Br O O O C C C C C H H H H H H H H H 0.067626 -0.215937 -0.234353 -0.121228 0.106361 -0.616811 -0.013671 -0.537831 -0.517204 0.213181 0.322646 0.198168 0.206664 0.213298 0.250276 0.235814 0.195265 0.247736 0.00000 -9.98079 -9.95606 -9.94237 -0.98578 -0.97233 -0.92825 -0.77412 -0.69827 -0.64738 -0.63182 -0.58367 -0.51733 -0.48105 -0.46747 -0.43567 -0.42340 -0.40596 -0.39482 -0.38652 -0.38454 -0.36976 -0.35533 -0.33479 -0.29234 -0.28382 -0.26060 -0.25704 -0.23745 -0.22932 -0.21087 -0.10497 -0.05475 0.02990 0.03246 0.03767 0.05125 0.06100 0.08638 0.09590 0.10948 0.11473 0.12973 0.13604 0.16039 0.16692 0.17053 0.17834 0.18410 0.19500 0.20939 0.22805 0.23536 0.25490 0.26768 0.29787 0.29946 0.31318 0.32715 0.33396 0.35341 0.38193 0.40569 0.41206 0.43764 0.45080 0.46975 0.47694 0.50800 0.51248 0.60155 0.66246 0.67512 0.71616 0.73566 0.80096 0.82007 0.83369 0.87216 0.89966 0.91914 0.93223 0.96804 1.00659 1.02610 1.04915 1.06856 1.08100 1.09225 1.14147 1.15475 1.24522 1.28472 1.62222 1.63271 1.80252 6.31069 22.37354 22.46025 22.51363 22.53456 22.58437 41.49128 41.49786 41.55295 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 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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 17 H 1S 2S 18 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 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 O 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|17 H 1S|2S|18 H 1S|2S 1.21577 0.76872 1.26655 1.11343 1.26174 0.47350 0.33078 0.48043 0.03311 0.02381 0.02794 1.13245 0.85930 0.94981 0.91568 1.24375 1.04085 1.10975 0.42074 0.23557 0.34508 1.13238 0.85934 0.94716 0.90764 1.04048 1.15272 1.22743 0.24879 0.33822 0.38184 1.13261 0.85906 0.98822 0.85814 1.30486 0.91754 1.12435 0.37288 0.32423 0.24948 1.17458 0.81404 0.76040 0.52191 0.86151 0.72871 0.88529 0.01042 0.02144 0.11587 1.17458 0.81382 0.73627 0.78875 0.85486 0.80916 0.87321 0.09899 0.20902 0.17045 1.17470 0.81402 0.80152 0.45180 0.95274 0.65123 0.85412 0.11360 0.15029 0.03052 1.17437 0.81436 0.74936 0.66914 0.92222 0.88038 0.82800 0.18647 0.15761 0.13374 1.17436 0.81431 0.74948 0.67271 0.70844 0.96120 0.96182 0.07047 0.20313 0.18503 0.51270 0.28103 0.50501 0.19245 0.50783 0.30114 0.51197 0.27911 0.51340 0.27723 0.51208 0.23824 0.51327 0.24518 0.51220 0.29085 0.51019 0.24561 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Br O O O C C C C C H H H H H H H H H 0.004224 -0.252972 -0.235991 -0.131349 0.105825 -0.529119 0.005452 -0.515646 -0.500949 0.206270 0.302538 0.191032 0.208924 0.209370 0.249687 0.241551 0.196952 0.244200 0.00000 8.06724254e-01 5.95812883e-01 1.47353222e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.0505 1.5144 3.7453 4.5305 -55.7733 -60.7264 -68.7563 -3.3770 1.6447 5.3921 5.9787 1.0256 -7.0043 -3.3770 1.6447 5.3921 71.3088 42.2516 -28.4291 31.6825 12.7660 -17.6817 33.1612 9.6319 -8.6189 2.5950 -1065.6183 -598.0900 -558.3400 -123.3752 66.8828 -100.4424 42.5362 39.5248 43.8270 -257.6095 -272.4530 -181.2716 17.5112 9.4305 -32.9924 0 -434.3992658 3.427E-9 4.614E-5 4.4450051,0.7624966,-5.2075018,-2.51075,1.2227659,4.0088967 C01 [X(C5H9Br1O3)] 0.8067243 0.5958129 1.4735322 @ -0.000024049 -0.000047094 0.000024937 0.000055374 -0.000016751 -0.000085340 -0.000123364 0.000041243 -0.000009481 -0.000039554 0.000012769 0.000016569 -0.000062285 -0.000087135 0.000022172 0.000006105 0.000097452 -0.000017260 0.000053626 -0.000049036 0.000020479 0.000024439 0.000057581 0.000110082 0.000160512 -0.000038904 0.000054522 0.000014786 0.000004042 -0.000031103 -0.000010532 -0.000018297 -0.000018925 0.000008079 0.000012783 -0.000007260 -0.000016922 0.000011689 -0.000036352 0.000013022 0.000006548 -0.000009501 -0.000027240 0.000005617 0.000009115 0.000017188 0.000013556 0.000003398 -0.000029673 0.000001275 -0.000027707 -0.000019514 -0.000007337 -0.000018345 187.95569999999992 AuxInfo=1/0/N:8,9,7,6,5,1,4,2,3/E:(1,2)(8,9)/CRV:3.3,7.1/rA:18BrOOO1CCC3CCHHHHHHHHH/rB:;;;s2s3;s1s5;s4s6;s2;s3;s5;s6;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000101060 EM64L-G09RevD.01 24-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C5H9BrO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 187.95569999999992 0 1 AuxInfo=1/0/N:8,9,7,6,5,1,4,2,3/E:(1,2)(8,9)/CRV:3.3,7.1/rA:18BrOOO1CCC3CCHHHHHHHHH/rB:;;;s2s3;s1s5;s4s6;s2;s3;s5;s6;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4878.inp" -scrdir="/scratch/" chk=000101060-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 000101060 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 79 16 16 16 12 12 12 12 12 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 15.9949146 15.9949146 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 3 0 0 0 0 0 0 0 0 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 (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| 0.000165 0.000061 0.055892 0.012434 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.806825e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 451.8782399062 109 247 109 35 35 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 18 18 18 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 187.95569999999992 AuxInfo=1/0/N:8,9,7,6,5,1,4,2,3/E:(1,2)(8,9)/CRV:3.3,7.1/rA:18BrOOO1CCC3CCHHHHHHHHH/rB:;;;s2s3;s1s5;s4s6;s2;s3;s5;s6;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;; 0.000000 4.274189 0.000000 3.350000 2.381857 0.000000 3.989978 3.112680 2.990336 0.000000 2.960809 1.478062 1.421515 3.012403 0.000000 2.048545 2.433172 2.402001 2.479479 1.535616 0.000000 2.893555 3.119102 2.949883 1.244891 2.633018 1.537894 0.000000 4.987523 1.469102 3.598659 4.448797 2.467896 3.331935 4.284746 0.000000 4.616085 2.913598 1.469381 4.203140 2.417841 3.753409 4.361149 3.857365 0.000000 3.035023 2.116579 2.105654 4.105401 1.119284 2.192199 3.574240 2.469162 2.677861 0.000000 2.529667 2.641617 3.355640 3.129074 2.171008 1.105557 2.160695 3.099829 4.574825 2.532395 0.000000 2.921490 4.154340 3.924469 2.067848 3.587947 2.220695 1.119551 5.191835 5.375069 4.395452 2.576002 0.000000 5.200608 2.141791 3.708015 5.217186 2.725348 3.856552 5.002464 1.109821 3.646355 2.317202 3.733819 5.921947 0.000000 4.752932 2.149014 4.163090 4.662384 2.820884 3.218131 4.257118 1.109497 4.677815 2.714858 2.633464 4.984600 1.806440 0.000000 5.990439 2.058438 4.339071 4.842284 3.373056 4.195750 4.897487 1.100737 4.448314 3.520229 3.940543 5.821718 1.806279 1.798761 0.000000 5.087215 3.887306 2.056934 4.557356 3.317943 4.456847 4.833365 4.930881 1.099576 3.645836 5.394912 5.784502 4.740470 5.746298 5.470975 0.000000 4.676761 3.323274 2.134203 5.057111 2.693786 4.093078 5.004139 3.909537 1.110950 2.469514 4.794217 5.961864 3.404325 4.668338 4.610519 1.807207 0.000000 5.368792 2.623176 2.125265 4.278512 2.733114 4.137550 4.637677 3.481437 1.104127 3.094057 4.824585 5.728801 3.340946 4.460181 3.822354 1.807540 1.814395 0.000000 C5H9BrO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 187.95569999999992 AuxInfo=1/0/N:8,9,7,6,5,1,4,2,3/E:(1,2)(8,9)/CRV:3.3,7.1/rA:18BrOOO1CCC3CCHHHHHHHHH/rB:;;;s2s3;s1s5;s4s6;s2;s3;s5;s6;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;; 1.3730948 0.6552987 0.6203122 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= 2556 NPrTT= 12604 LenC2= 2502 LenP2D= 8993. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 109 RedAO= T EigKep= 4.67D-03 NBF= 109 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 109 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= 108 108 108 108 108 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 1 1 -434.239531936795 -433.907403655406 0.332128281389 -434.208940003663 -0.301536348257 -434.388280575254 -0.179340571592 -434.396269330496 -0.007988755242 -434.398769050895 -0.002499720399 -434.399162553851 -0.000393502957 -434.399259508638 -0.000096954787 -434.399267978786 -0.000008470147 -434.399268890110 -0.000000911324 -434.399268990430 -0.000000100320 -434.399268998085 -0.000000007655 -434.399268998499 -0.000000000414 -434.399268998492 0.000000000007 -434.399268998 14 4.235906253450e+02 -1.916210388717e+03 6.063422544673e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=18977293. IVT= 55717 IEndB= 55717 NGot= 402653184 MDV= 384624458 LenX= 384624458 LenY= 384612136 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= 5995 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 18. Will process 19 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 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= 402652891 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=18970585. 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= 5995 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 55 vectors produced by pass 0 Test12= 4.54D-15 1.75D-09 XBig12= 1.50D+02 4.92D+00. AX will form 55 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 4.54D-15 1.75D-09 XBig12= 5.38D+01 1.55D+00. 54 vectors produced by pass 2 Test12= 4.54D-15 1.75D-09 XBig12= 3.68D-01 1.25D-01. 54 vectors produced by pass 3 Test12= 4.54D-15 1.75D-09 XBig12= 1.44D-04 1.48D-03. 34 vectors produced by pass 4 Test12= 4.54D-15 1.75D-09 XBig12= 1.09D-08 1.01D-05. 3 vectors produced by pass 5 Test12= 4.54D-15 1.75D-09 XBig12= 9.34D-13 1.03D-07. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 254 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 80.87 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 101.423 10.680 72.453 0.224 -0.924 68.744 173.273 40.055 117.129 -8.692 -9.466 111.749 (Enter /mnt/data/applications/G09/g09/l716.exe) PT407.400S 2017-07-24T23:22:30.000+02:00 -18.78488 -18.78078 -18.78075 -10.02291 -10.00569 -9.98079 -9.95606 -9.94237 -0.98578 -0.97233 -0.92825 -0.77412 -0.69827 -0.64738 -0.63182 -0.58367 -0.51733 -0.48104 -0.46748 -0.43568 -0.42340 -0.40596 -0.39482 -0.38652 -0.38455 -0.36976 -0.35533 -0.33479 -0.29235 -0.28382 -0.26060 -0.25704 -0.23746 -0.22932 -0.21087 -0.10496 -0.05475 0.02989 0.03243 0.03766 0.05123 0.06099 0.08636 0.09589 0.10947 0.11472 0.12971 0.13603 0.16038 0.16689 0.17052 0.17833 0.18409 0.19499 0.20939 0.22803 0.23536 0.25487 0.26768 0.29787 0.29947 0.31317 0.32715 0.33399 0.35342 0.38191 0.40565 0.41209 0.43763 0.45080 0.46977 0.47699 0.50801 0.51253 0.60154 0.66244 0.67511 0.71616 0.73566 0.80095 0.82005 0.83367 0.87216 0.89965 0.91913 0.93222 0.96806 1.00658 1.02610 1.04914 1.06856 1.08100 1.09223 1.14149 1.15476 1.24524 1.28473 1.62221 1.63271 1.80257 6.31067 22.37355 22.46025 22.51363 22.53456 22.58438 41.49129 41.49785 41.55295 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Br O O O C C C C C H H H H H H H H H 0.004229 -0.252974 -0.236007 -0.131398 0.105777 -0.529124 0.005522 -0.515716 -0.500980 0.206351 0.302505 0.191018 0.208957 0.209386 0.249701 0.241566 0.196974 0.244213 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 Br O O O C C C C C 0.004229 -0.252974 -0.236007 -0.131398 0.312128 -0.226619 0.196540 0.152329 0.181773 0.00000 5.58681847e-01 -8.31728935e-01 1.47425185e+00 1.01422906e+02 1.06795450e+01 7.24531605e+01 2.24499445e-01 -9.24098258e-01 6.87442883e+01 -6.2461 -5.1994 -0.0005 -0.0003 -0.0002 5.1552 34.2143 53.7210 71.3167 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 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 34.0794 53.7140 71.3114 87.3542 131.8264 136.8920 151.3230 189.9525 211.3380 275.6804 281.8165 346.8349 444.9822 498.3397 579.1553 751.2616 836.6994 866.6218 897.8759 974.9845 1000.9037 1042.9961 1108.0244 1111.7032 1119.1355 1134.0519 1142.2806 1166.2108 1280.0234 1325.1090 1352.1132 1397.2663 1428.6662 1434.2387 1455.2442 1460.4003 1470.3296 1479.4680 1651.7198 2876.8364 2888.1024 2938.1644 2948.4222 3017.9244 3045.1618 3060.2874 3113.0880 3130.5201 3.0965 3.0232 4.5278 3.8037 1.7857 2.3972 1.3433 2.4614 3.4702 5.6041 4.6452 3.8769 4.9964 5.4517 4.2038 5.9761 3.7917 5.2381 2.3340 2.6997 9.5395 3.1334 1.2585 1.2870 1.6012 1.2242 1.3459 2.1042 1.9879 1.2214 1.1885 1.1974 1.1457 1.1366 1.0507 1.0596 1.0532 1.0527 9.0064 1.0825 1.0863 1.0339 1.0400 1.1032 1.0844 1.0935 1.0977 1.1015 0.0021 0.0051 0.0136 0.0171 0.0183 0.0265 0.0181 0.0523 0.0913 0.2509 0.2174 0.2748 0.5829 0.7977 0.8308 1.9872 1.5640 2.3179 1.1086 1.5120 5.6307 2.0083 0.9103 0.9372 1.1816 0.9276 1.0347 1.6861 1.9190 1.2636 1.2802 1.3774 1.3778 1.3776 1.3110 1.3315 1.3414 1.3575 14.4768 5.2786 5.3385 5.2589 5.3266 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