Gaussian 09 GINC-KIMIK2133 CBGUSER 000062744 EM64L-G09RevD.01 3-Jun-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 319.8911999999999 0 1 AuxInfo=1/0/N:9,10,7,8,13,14,11,12,1,2,5,6,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,2.3,7.3,8.3,11.1,12.1/rA:24BrBrOOO1O1CCC3C3C3C3CCHHHHHHHHHH/rB:;;;;;s3;s4;s7;s8s9;s3s5;s4s6;s1s11;s2s12;s7;s7;s8;s8;s9;s10;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26478.inp" -scrdir="/scratch/" chk=000062744.chk nprocshared=8 mem=31GB #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 000062744 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 79 79 16 16 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 78.9183361 78.9183361 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 2 3 3 4 4 5 6 7 7 7 8 8 8 9 9 10 11 12 13 13 14 14 13 14 7 11 8 12 11 12 9 15 16 10 17 18 10 19 20 13 14 21 22 23 24 1.9394 1.9393 1.4207 1.3736 1.4208 1.3735 1.2227 1.2228 1.4937 1.0964 1.0961 1.4937 1.0965 1.0961 1.341 1.0872 1.0872 1.5031 1.5032 1.0918 1.0917 1.0918 1.0918 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 7 8 3 3 3 9 9 15 4 4 4 10 10 17 7 7 10 8 8 9 3 3 5 4 4 6 1 1 1 11 11 21 2 2 2 12 12 23 3 4 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 11 12 9 15 16 15 16 16 10 17 18 17 18 18 10 19 19 9 20 20 5 13 13 6 14 14 11 21 22 21 22 22 12 23 24 23 24 24 115.9732 115.9717 108.752 109.5409 109.5173 111.3119 108.8896 108.8077 108.7417 109.5401 109.5161 111.312 108.89 108.8194 123.7397 116.7652 119.494 123.7397 116.7705 119.4888 124.9653 108.4685 126.5662 124.9645 108.4682 126.5673 109.5968 106.8917 107.1245 110.6668 110.6336 111.7765 109.5982 106.8987 107.1194 110.6633 110.6343 111.7761 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 7 7 12 12 12 8 8 3 3 15 15 16 16 4 4 17 17 18 18 7 7 19 19 3 3 3 5 5 5 4 4 4 6 6 6 3 3 3 3 3 4 4 4 4 4 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 7 7 7 11 11 8 8 8 12 12 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 14 14 14 14 14 14 9 15 16 5 13 10 17 18 6 14 10 19 10 19 10 19 9 20 9 20 9 20 8 20 8 20 1 21 22 1 21 22 2 23 24 2 23 24 -179.9952 -58.1404 61.1185 0.0021 179.9464 -179.9962 -58.1482 61.1238 0.0064 179.9499 120.1474 -60.2295 -0.6232 178.9999 -120.5732 59.0499 120.1422 -60.2319 -0.6207 179.0052 -120.5856 59.0403 179.5203 -0.096 -0.0931 -179.7094 177.7691 60.1278 -64.3241 -2.2878 -119.9291 115.619 177.7715 60.1228 -64.3266 -2.2861 -119.9348 115.6158 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 109 144 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 24 24 24 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= 5253 NPrTT= 25945 LenC2= 4610 LenP2D= 15052. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 162 RedAO= T EigKep= 2.99D-03 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 Using GEDIIS/GDIIS optimizer. local minimum Step number 32 out of a maximum of 109 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00109 0.00131 0.00295 0.00553 0.00849 0.01415 0.01701 0.01939 0.02128 0.02901 0.03168 0.04425 0.04638 0.06234 0.06404 0.06471 0.07073 0.07236 0.07525 0.07603 0.07846 0.10646 0.11892 0.13990 0.14625 0.15735 0.15974 0.16005 0.16128 0.16240 0.16502 0.16664 0.17597 0.20105 0.21201 0.22017 0.22378 0.22516 0.22954 0.24253 0.24592 0.25035 0.25521 0.27470 0.28802 0.32139 0.33104 0.33333 0.33999 0.34087 0.34130 0.34290 0.34414 0.34605 0.34635 0.34985 0.35155 0.35470 0.35726 0.40924 0.42355 0.48789 0.50147 0.57719 0.86871 0.93936 RFO step: Lambda=-1.27528039D-08. 1 2 3 0.00129471 0.00000118 0.00000000 0.00000105 0.00000001 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 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 3.82718 3.82714 2.84932 2.63176 2.84933 2.63164 2.36546 2.36551 2.84402 2.07922 2.08930 2.84402 2.07923 2.08929 2.56479 2.07608 2.07608 2.86386 2.86387 2.07396 2.07426 2.07399 2.07423 2.02094 2.02096 1.93371 1.80912 1.87590 1.96124 1.94322 1.93450 1.93379 1.80909 1.87589 1.96123 1.94321 1.93448 2.15153 2.02594 2.10540 2.15152 2.02596 2.10538 2.16833 1.92312 2.19165 2.16835 1.92332 2.19143 1.91281 1.84568 1.84139 1.95750 1.93016 1.97002 1.91291 1.84567 1.84146 1.95754 1.93002 1.96999 1.42333 -2.75247 -0.70331 0.03296 -3.12194 1.42243 -2.75336 -0.70425 0.03309 -3.12187 2.03522 -1.13335 0.02064 3.13525 -2.16128 0.95334 2.03509 -1.13350 0.02051 3.13510 -2.16137 0.95322 3.08411 -0.02930 -0.02932 3.14045 1.61161 -0.43276 -2.64870 -1.54351 2.69531 0.47937 1.60728 -0.43715 -2.65296 -1.54789 2.69086 0.47505 0.00001 0.00001 0.00000 -0.00002 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00003 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00003 0.00001 0.00001 0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00008 0.00010 -0.00003 -0.00001 -0.00003 0.00006 -0.00005 -0.00008 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00003 0.00004 0.00000 -0.00002 -0.00002 0.00000 0.00008 0.00008 -0.00007 -0.00002 0.00004 -0.00002 0.00004 0.00004 -0.00010 0.00002 0.00005 -0.00004 0.00004 0.00003 0.00010 -0.00004 -0.00006 0.00007 -0.00002 -0.00005 0.00003 -0.00001 -0.00002 0.00003 -0.00009 0.00007 0.00000 -0.00004 -0.00002 0.00003 -0.00005 0.00008 -0.00011 -0.00002 -0.00006 0.00005 0.00003 0.00010 0.00035 0.00027 0.00032 0.00018 0.00015 0.00053 0.00044 0.00050 0.00001 0.00007 -0.00015 0.00004 -0.00006 0.00013 -0.00012 0.00007 -0.00003 0.00016 0.00002 0.00022 -0.00001 0.00018 0.00036 0.00015 0.00016 -0.00005 -0.00094 -0.00090 -0.00099 -0.00097 -0.00093 -0.00102 0.00119 0.00125 0.00107 0.00125 0.00131 0.00113 -0.00001 0.00001 0.00003 -0.00001 0.00002 -0.00001 0.00003 0.00002 0.00001 0.00001 -0.00002 0.00002 0.00000 -0.00001 -0.00002 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00006 -0.00006 0.00002 -0.00001 0.00002 0.00001 0.00002 -0.00005 -0.00002 -0.00002 0.00004 0.00001 0.00003 0.00000 -0.00002 0.00002 0.00002 -0.00004 0.00002 0.00000 0.00003 -0.00002 -0.00003 -0.00002 0.00005 -0.00002 0.00001 0.00000 -0.00002 0.00003 0.00000 0.00002 0.00001 -0.00001 -0.00005 0.00004 0.00000 -0.00024 -0.00023 -0.00021 -0.00001 0.00000 -0.00012 -0.00011 -0.00009 0.00003 0.00000 -0.00018 -0.00018 -0.00018 -0.00019 -0.00022 -0.00023 -0.00015 -0.00017 -0.00012 -0.00014 -0.00020 -0.00022 0.00006 0.00007 0.00006 0.00008 -0.00027 -0.00026 -0.00027 -0.00027 -0.00025 -0.00026 0.00061 0.00062 0.00063 0.00058 0.00059 0.00060 0.00007 0.00011 0.00001 -0.00002 -0.00001 0.00005 -0.00002 -0.00006 0.00000 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 -0.00002 0.00002 0.00001 0.00002 0.00003 0.00000 -0.00002 -0.00002 0.00000 0.00007 0.00002 -0.00014 0.00000 0.00003 0.00000 0.00004 0.00006 -0.00015 0.00000 0.00003 0.00000 0.00005 0.00006 0.00010 -0.00006 -0.00003 0.00009 -0.00007 -0.00003 0.00002 0.00002 -0.00004 0.00000 -0.00012 0.00011 -0.00002 -0.00004 -0.00002 0.00001 -0.00002 0.00008 -0.00009 -0.00001 -0.00007 0.00000 0.00006 0.00010 0.00011 0.00004 0.00011 0.00018 0.00015 0.00041 0.00033 0.00042 0.00004 0.00007 -0.00032 -0.00014 -0.00024 -0.00005 -0.00034 -0.00016 -0.00019 0.00000 -0.00010 0.00009 -0.00022 -0.00003 0.00041 0.00022 0.00022 0.00003 -0.00121 -0.00116 -0.00126 -0.00124 -0.00119 -0.00128 0.00180 0.00188 0.00170 0.00183 0.00191 0.00173 3.82725 3.82725 2.84933 2.63174 2.84932 2.63170 2.36544 2.36545 2.84403 2.07922 2.08928 2.84403 2.07922 2.08928 2.56476 2.07609 2.07609 2.86388 2.86389 2.07396 2.07424 2.07396 2.07423 2.02101 2.02098 1.93357 1.80912 1.87593 1.96124 1.94327 1.93456 1.93364 1.80909 1.87592 1.96124 1.94326 1.93454 2.15163 2.02588 2.10537 2.15162 2.02590 2.10536 2.16835 1.92314 2.19161 2.16835 1.92321 2.19154 1.91280 1.84564 1.84137 1.95751 1.93014 1.97010 1.91282 1.84566 1.84139 1.95753 1.93008 1.97008 1.42344 -2.75243 -0.70320 0.03313 -3.12180 1.42283 -2.75302 -0.70383 0.03313 -3.12180 2.03490 -1.13349 0.02040 3.13520 -2.16162 0.95317 2.03491 -1.13350 0.02041 3.13519 -2.16159 0.95319 3.08452 -0.02908 -0.02910 3.14048 1.61039 -0.43392 -2.64996 -1.54475 2.69412 0.47808 1.60909 -0.43527 -2.65126 -1.54606 2.69277 0.47678 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000032 0.000008 0.005912 0.001295 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.001054e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 2 3 3 4 4 5 6 7 7 7 8 8 8 9 9 10 11 12 13 13 14 14 13 14 7 11 8 12 11 12 9 15 16 10 17 18 10 19 20 13 14 21 22 23 24 2.0253 2.0252 1.5078 1.3927 1.5078 1.3926 1.2517 1.2518 1.505 1.1003 1.1056 1.505 1.1003 1.1056 1.3572 1.0986 1.0986 1.5155 1.5155 1.0975 1.0977 1.0975 1.0976 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 7 8 3 3 3 9 9 15 4 4 4 10 10 17 7 7 10 8 8 9 3 3 5 4 4 6 1 1 1 11 11 21 2 2 2 12 12 23 3 4 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 11 12 9 15 16 15 16 16 10 17 18 17 18 18 10 19 19 9 20 20 5 13 13 6 14 14 11 21 22 21 22 22 12 23 24 23 24 24 115.7916 115.7925 110.7932 103.6552 107.481 112.3706 111.3384 110.8387 110.798 103.653 107.4805 112.3704 111.3376 110.8376 123.2733 116.078 120.6305 123.2732 116.079 120.6295 124.2361 110.1866 125.5724 124.2372 110.1984 125.5596 109.5962 105.7497 105.5038 112.1564 110.5899 112.8741 109.6018 105.749 105.5077 112.1585 110.582 112.8718 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 11 11 11 7 7 12 12 12 8 8 3 3 15 15 16 16 4 4 17 17 18 18 7 7 19 19 3 3 3 5 5 5 4 4 4 6 6 3 3 3 3 3 4 4 4 4 4 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 7 7 7 11 11 8 8 8 12 12 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 14 14 14 14 14 9 15 16 5 13 10 17 18 6 14 10 19 10 19 10 19 9 20 9 20 9 20 8 20 8 20 1 21 22 1 21 22 2 23 24 2 23 81.5509 -157.7048 -40.2967 1.8883 -178.8742 81.499 -157.7558 -40.3503 1.8957 -178.8702 116.6096 -64.9362 1.1825 179.6367 -123.8321 54.6221 116.6023 -64.9448 1.175 179.6279 -123.8373 54.6156 176.7062 -1.6789 -1.6802 179.9348 92.3382 -24.7952 -151.7593 -88.4368 154.4297 27.4657 92.0906 -25.047 -152.0034 -88.6878 154.1747 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 319.8911999999999 AuxInfo=1/0/N:9,10,7,8,13,14,11,12,1,2,5,6,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,2.3,7.3,8.3,11.1,12.1/rA:24BrBrOOO1O1CCC3C3C3C3CCHHHHHHHHHH/rB:;;;;;s3;s4;s7;s8s9;s3s5;s4s6;s1s11;s2s12;s7;s7;s8;s8;s9;s10;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 12.643260 0.000000 4.061264 9.086107 0.000000 9.086166 4.061245 5.264114 0.000000 3.003824 11.104453 2.303612 7.177388 0.000000 11.104621 3.003904 7.177485 2.303627 9.180587 0.000000 5.192893 8.722126 1.420711 4.704179 2.710487 6.551618 0.000000 8.722315 5.192939 4.704330 1.420795 6.551656 2.710483 3.895151 0.000000 6.421544 7.420386 2.369358 3.438508 4.179219 5.109509 1.493673 2.500835 0.000000 7.420496 6.421451 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.21309 0.76825 0.93378 1.37627 1.34872 0.16441 0.54512 0.52089 0.02346 0.02244 0.02148 1.21309 0.76825 0.93378 1.37627 1.34872 0.16440 0.54512 0.52089 0.02345 0.02244 0.02148 1.13232 0.85934 0.94937 0.86959 1.06006 1.15155 1.24515 0.20322 0.32002 0.43569 1.13232 0.85934 0.94938 0.86960 1.06007 1.15150 1.24516 0.20323 0.32001 0.43571 1.13252 0.85914 0.97932 0.84705 1.22213 1.14033 1.02558 0.36685 0.30920 0.30623 1.13252 0.85914 0.97932 0.84708 1.22212 1.14033 1.02555 0.36686 0.30921 0.30627 1.17428 0.81419 0.74889 0.62414 0.88784 0.80177 0.95589 0.07715 0.08628 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-0.0024 -15.7798 0.0030 -2254.0880 -2060.8997 -206.2618 -0.0119 -2.4643 -0.0154 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 319.8911999999999 AuxInfo=1/0/N:9,10,7,8,13,14,11,12,1,2,5,6,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,2.3,7.3,8.3,11.1,12.1/rA:24BrBrOOO1O1CCC3C3C3C3CCHHHHHHHHHH/rB:;;;;;s3;s4;s7;s8s9;s3s5;s4s6;s1s11;s2s12;s7;s7;s8;s8;s9;s10;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.402694 0.000000 3.565066 6.597259 0.000000 6.602006 3.562256 5.424284 0.000000 3.621381 8.406450 2.338363 6.466365 0.000000 8.410995 3.623709 6.465057 2.338340 7.860080 0.000000 4.828810 6.514193 1.507796 4.825703 2.772078 5.578918 0.000000 6.517428 4.826512 4.825650 1.507801 5.580046 2.772072 3.921658 0.000000 4.925615 5.844422 2.479834 3.530306 3.266282 4.618393 1.504991 2.519592 0.000000 5.848109 4.923396 3.530288 2.479907 4.619223 3.265491 2.519595 1.504989 1.357228 0.000000 2.908123 7.635048 1.392668 6.192687 1.251747 7.528299 2.457696 5.526214 3.169453 4.425117 0.000000 7.640091 2.908203 6.191887 1.392605 7.528851 1.251774 5.525571 2.457660 4.424596 3.169008 7.151300 0.000000 2.025259 7.987380 2.385973 7.059740 2.463876 8.500351 3.786967 6.643785 4.465533 5.603235 1.515491 7.995300 0.000000 7.993582 2.025238 7.059211 2.386094 8.501268 2.463760 6.643395 3.787056 5.602961 4.465355 7.995643 1.515492 8.619345 0.000000 5.528867 6.208041 2.065761 4.957429 3.777121 5.272963 1.100278 4.174353 2.176252 2.671040 3.290878 5.387470 4.432177 6.491625 0.000000 5.311122 7.588193 2.120693 5.657621 2.467434 6.366743 1.105608 4.560722 2.167556 3.268334 2.578671 6.400929 4.028409 7.604589 1.816171 0.000000 6.209939 5.525194 4.957356 2.065735 5.274289 3.777319 4.174346 1.100279 2.671032 2.176249 5.388176 3.290946 6.492091 4.432366 4.678899 4.686440 0.000000 7.591252 5.310626 5.657582 2.120688 6.367714 2.467988 4.560731 1.105605 3.268347 2.167541 6.401482 2.578957 7.604921 4.028637 4.686461 5.073163 1.816157 0.000000 4.587585 6.424862 2.854593 3.793953 2.856747 5.269856 2.219369 2.760637 1.098612 2.137385 3.056197 4.920677 4.340058 6.035401 3.131953 2.563356 2.448416 3.570016 0.000000 6.429693 4.587294 3.793990 2.854763 5.270418 2.855580 2.760623 2.219380 2.137375 1.098613 4.921098 3.055700 6.035620 4.339860 2.448405 3.569959 3.131959 2.563319 3.115866 0.000000 2.552021 7.744380 2.477385 7.280141 3.316562 8.524030 3.972214 6.977465 4.824482 5.828868 2.180767 8.062985 1.097494 8.609841 4.360517 4.343934 6.983525 7.924289 4.927340 6.074470 0.000000 2.548519 9.073524 3.287130 8.024987 2.674171 9.508450 4.572145 7.526604 5.292794 6.512611 2.161380 9.013122 1.097651 9.664722 5.269119 4.589931 7.286880 8.465253 5.047327 6.991428 1.829168 0.000000 7.754787 2.552000 7.283599 2.478636 8.528635 3.315930 6.980273 3.973198 5.831309 4.826426 8.067415 2.180804 8.614452 1.097506 6.986213 7.926870 4.361613 4.343815 6.076844 4.929239 8.692759 9.623901 0.000000 9.079148 2.548549 8.022720 3.287944 9.508592 2.673052 7.524609 4.572694 6.511533 5.291734 9.012226 2.161272 9.663330 1.097637 7.284156 8.463523 5.270530 4.590816 6.991122 5.045283 9.617432 10.716659 1.829143 0.000000 0.4634677 0.1305034 0.1108837 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= 157 157 157 157 157 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 5253 NPrTT= 25945 LenC2= 4725 LenP2D= 15503. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 162 RedAO= T EigKep= 2.86D-03 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 156 157 157 157 157 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 1 1 -637.425462962922 -637.312164458222 0.113298504700 -637.595094299610 -0.282929841388 -637.577732026429 0.017362273181 -637.665976105216 -0.088244078786 -637.706116385264 -0.040140280048 -637.706384805735 -0.000268420471 -637.706426110013 -0.000041304278 -637.706429272436 -0.000003162423 -637.706429385547 -0.000000113111 -637.706429422625 -0.000000037078 -637.706429430437 -0.000000007813 -637.706429430709 -0.000000000272 -637.706429430739 -0.000000000030 -637.706429431 14 6.180980544099e+02 -3.015648933334e+03 9.930000223122e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89431096. IVT= 99598 IEndB= 99598 NGot= 4160749568 MDV= 4073483765 LenX= 4073483765 LenY= 4073457080 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -2.17963979e-04 1.13157320e-01 -3.00943197e-05 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 35 35 8 8 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.023060479 0.007238609 0.003332218 0.023064415 0.007235489 -0.003326661 -0.002681152 0.027719820 -0.017472139 0.002658645 0.027679195 0.017451093 -0.011289867 -0.025608745 0.020224127 0.011257550 -0.025554371 -0.020170715 0.020865884 -0.028674591 0.009593193 -0.020856879 -0.028636128 -0.009548966 -0.004785742 0.002815124 -0.004305918 0.004769286 0.002806841 0.004301805 0.002395188 0.015859615 -0.011555474 -0.002349123 0.015818394 0.011500961 0.002085597 0.002047536 -0.002293144 -0.002115205 0.002080485 0.002270061 -0.000450952 -0.002674032 0.005856800 -0.007319367 -0.006327195 0.000542539 0.000459587 -0.002682509 -0.005849208 0.007315939 -0.006312626 -0.000558056 -0.000681597 0.001218639 -0.008276351 0.000692588 0.001219088 0.008269095 0.004605348 0.002132662 -0.005029795 0.005360793 0.004251974 -0.001620580 -0.004596862 0.002137332 0.005025713 -0.005343597 0.004209392 0.001639403 0.028674591 0.011750396 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -637.727896069845 -637.727907691858 -0.000011622013 -637.727907212408 0.000000479450 -637.727907841796 -0.000000629389 -637.727907847697 -0.000000005901 -637.727907852280 -0.000000004582 -637.727907852565 -0.000000000286 -637.727907852578 -0.000000000012 -637.727907852576 0.000000000002 -637.727907853 9 6.171778691043e+02 -3.050119528625e+03 1.011129759832e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89431096. IVT= 99598 IEndB= 99598 NGot= 4160749568 MDV= 4073483765 LenX= 4073483765 LenY= 4073457080 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.827388 -18.827380 -18.782718 -18.782705 -10.053446 -10.053440 -9.976884 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00:24:14 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 Br Br O O O O C C C C C C C C H H H H H H H H H H 0.062084 0.062093 -0.226302 -0.226304 -0.188346 -0.188401 -0.343983 -0.343983 -0.180397 -0.180363 0.354218 0.354231 -0.826796 -0.826768 0.238450 0.237830 0.238457 0.237831 0.248230 0.248218 0.311583 0.313433 0.311571 0.313414 0.00000 -10.05344 -9.97688 -9.97688 -9.97617 -9.97617 -9.93326 -9.93276 -1.02819 -1.02811 -0.95120 -0.95103 -0.77490 -0.77271 -0.75542 -0.70897 -0.67948 -0.65693 -0.61768 -0.55409 -0.51940 -0.51348 -0.47479 -0.47115 -0.45370 -0.45361 -0.43572 -0.43123 -0.41470 -0.40696 -0.40076 -0.40021 -0.37922 -0.37577 -0.34969 -0.34816 -0.34063 -0.33201 -0.32676 -0.28341 -0.27567 -0.26431 -0.26391 -0.25654 -0.25381 -0.25246 -0.24516 -0.24366 -0.10847 -0.10715 -0.06704 -0.02668 -0.02629 0.03510 0.03567 0.04389 0.04830 0.04997 0.05772 0.05838 0.06466 0.08057 0.10021 0.10545 0.11629 0.12507 0.12944 0.13271 0.13871 0.14591 0.14735 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-0.11937 0.14215 0.30580 0.33587 -0.04232 0.05251 -0.14776 -0.13218 -0.01237 0.19059 0.05301 0.01409 -0.21363 -0.17153 0.05169 0.09015 -0.07027 -0.02622 0.28527 0.28212 -0.11787 0.35495 -0.37390 0.05887 0.14117 -0.25393 0.05132 0.10373 -0.16335 0.36959 0.33073 -0.36740 -0.23536 0.17582 -1.19939 -1.26466 0.09578 -0.34492 -0.10768 -0.25550 0.08260 -0.73292 1.53796 -1.76478 -0.33825 0.09838 0.42822 0.16793 -0.00037 -0.03575 -0.19403 -0.18740 0.07776 0.03685 -0.11965 -0.11406 -0.04735 -0.06458 0.04241 0.01070 -0.08818 -0.09710 0.03117 0.00982 -0.01208 0.01178 -0.02549 0.02459 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.21603 0.77001 1.29876 1.16738 1.17510 0.49007 0.39808 0.38630 0.02189 0.02461 0.02261 1.21602 0.77001 1.29760 1.16521 1.17842 0.48913 0.39632 0.38899 0.02189 0.02461 0.02262 1.13246 0.85922 0.95788 0.89498 1.08630 1.13662 1.17619 0.27549 0.34215 0.37226 1.13246 0.85922 0.95787 0.89497 1.08648 1.13644 1.17624 0.27563 0.34190 0.37221 1.13255 0.85914 0.97793 0.86060 1.18183 1.12208 1.06669 0.40859 0.29099 0.32543 1.13255 0.85914 0.97792 0.86062 1.18164 1.12242 1.06652 0.40859 0.29166 0.32488 1.17442 0.81413 0.74973 0.66701 0.87069 0.76734 0.95232 0.11931 0.10808 0.16019 1.17442 0.81413 0.74974 0.66699 0.87072 0.76715 0.95246 0.11935 0.10795 0.16030 1.17446 0.81411 0.76303 0.46496 0.91723 0.74698 0.91979 -0.00546 0.23471 0.10251 1.17446 0.81411 0.76303 0.46496 0.91723 0.74701 0.91978 -0.00547 0.23472 0.10253 1.17465 0.81408 0.81174 0.19883 0.78346 0.88179 0.77277 0.08262 0.02070 0.09545 1.17465 0.81408 0.81174 0.19884 0.78346 0.88153 0.77305 0.08286 0.02083 0.09509 1.17439 0.81414 0.72460 0.87833 0.91895 0.81577 0.88246 0.21928 0.11332 0.22529 1.17439 0.81414 0.72460 0.87837 0.91823 0.81466 0.88430 0.21876 0.11272 0.22635 0.51335 0.25322 0.50630 0.24858 0.51335 0.25322 0.50631 0.24859 0.51180 0.22664 0.51180 0.22662 0.50494 0.19066 0.50435 0.19174 0.50494 0.19071 0.50436 0.19173 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 Br Br O O O O C C C C C C C C H H H H H H H H H H 0.029173 0.029178 -0.233548 -0.233416 -0.225828 -0.225945 -0.383228 -0.383203 -0.132337 -0.132369 0.363896 0.363863 -0.766542 -0.766501 0.233436 0.245117 0.233432 0.245099 0.261558 0.261580 0.304401 0.303913 0.304349 0.303919 0.00000 2.03305754e-03 -4.50506318e-01 2.43632136e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0052 -1.1451 0.0062 1.1451 -95.5288 -104.6444 -100.9520 -0.0318 -17.9765 0.0145 4.8463 -4.2694 -0.5769 -0.0318 -17.9765 0.0145 0.4989 -186.1620 0.4943 0.0654 -11.5135 0.2377 0.1026 -58.3373 0.2126 1.0643 -5841.3642 -1889.7282 -589.4428 -0.6482 -658.6795 -1.0161 1.6583 -371.0073 1.1807 -1458.2206 -1232.9517 -381.7176 0.6512 -172.6831 -0.1055 0 -637.7279079 3.961E-9 1.122E-5 3.6031079,-3.1741649,-0.428943,-0.0236192,-13.3651003,0.0107461 C01 [X(C8H10Br2O4)] 0.0020331 -0.4505063 0.0024363 @ 0.000002942 0.000003139 -0.000000930 -0.000002509 0.000006111 0.000005785 -0.000004308 0.000005035 -0.000019999 0.000004448 0.000005069 0.000011010 -0.000002383 0.000009390 0.000011895 -0.000006664 0.000011892 -0.000012333 -0.000013927 -0.000022806 0.000014266 0.000017108 -0.000022761 -0.000013913 0.000020211 0.000010741 0.000030328 -0.000024976 0.000009847 -0.000027490 0.000019508 -0.000012327 0.000003679 -0.000008124 -0.000019051 0.000005994 -0.000019383 0.000003724 0.000012735 0.000020499 0.000000703 -0.000021782 0.000002904 0.000004831 -0.000001761 0.000003510 0.000005689 -0.000000064 -0.000001310 0.000005958 0.000002673 -0.000002693 0.000004928 0.000001131 -0.000006609 -0.000004288 -0.000003206 0.000007001 -0.000003883 0.000001790 0.000003298 -0.000002290 0.000001618 0.000006619 0.000000617 -0.000000470 -0.000008729 -0.000000875 0.000001567 -0.000006431 0.000000606 -0.000002522 319.8911999999999 AuxInfo=1/0/N:9,10,7,8,13,14,11,12,1,2,5,6,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,2.3,7.3,8.3,11.1,12.1/rA:24BrBrOOO1O1CCC3C3C3C3CCHHHHHHHHHH/rB:;;;;;s3;s4;s7;s8s9;s3s5;s4s6;s1s11;s2s12;s7;s7;s8;s8;s9;s10;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2125 CBGUSER 000062744 EM64L-G09RevD.01 3-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C8H10Br2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 319.8911999999999 0 1 AuxInfo=1/0/N:9,10,7,8,13,14,11,12,1,2,5,6,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,2.3,7.3,8.3,11.1,12.1/rA:24BrBrOOO1O1CCC3C3C3C3CCHHHHHHHHHH/rB:;;;;;s3;s4;s7;s8s9;s3s5;s4s6;s1s11;s2s12;s7;s7;s8;s8;s9;s10;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31698.inp" -scrdir="/scratch/" chk=000062744-Freq.chk nprocshared=8 mem=31GB #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 000062744 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 79 79 16 16 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 78.9183361 78.9183361 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000156 0.000053 0.068387 0.035160 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.400237e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 784.0839866991 162 366 162 52 52 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 24 24 24 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 319.8911999999999 AuxInfo=1/0/N:9,10,7,8,13,14,11,12,1,2,5,6,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,2.3,7.3,8.3,11.1,12.1/rA:24BrBrOOO1O1CCC3C3C3C3CCHHHHHHHHHH/rB:;;;;;s3;s4;s7;s8s9;s3s5;s4s6;s1s11;s2s12;s7;s7;s8;s8;s9;s10;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.402694 0.000000 3.565066 6.597260 0.000000 6.602006 3.562257 5.424285 0.000000 3.621381 8.406450 2.338362 6.466365 0.000000 8.410995 3.623709 6.465057 2.338339 7.860080 0.000000 4.828811 6.514193 1.507797 4.825703 2.772078 5.578918 0.000000 6.517427 4.826512 4.825650 1.507801 5.580046 2.772072 3.921657 0.000000 4.925615 5.844423 2.479834 3.530306 3.266282 4.618393 1.504991 2.519592 0.000000 5.848109 4.923396 3.530289 2.479907 4.619222 3.265491 2.519595 1.504989 1.357228 0.000000 2.908123 7.635049 1.392668 6.192688 1.251747 7.528299 2.457697 5.526214 3.169453 4.425117 0.000000 7.640091 2.908204 6.191888 1.392605 7.528852 1.251773 5.525571 2.457660 4.424596 3.169009 7.151301 0.000000 2.025258 7.987381 2.385973 7.059740 2.463876 8.500351 3.786968 6.643785 4.465534 5.603236 1.515491 7.995301 0.000000 7.993583 2.025238 7.059211 2.386094 8.501268 2.463760 6.643394 3.787055 5.602961 4.465355 7.995643 1.515492 8.619345 0.000000 5.528868 6.208041 2.065761 4.957428 3.777122 5.272962 1.100278 4.174353 2.176252 2.671040 3.290879 5.387470 4.432178 6.491625 0.000000 5.311121 7.588193 2.120692 5.657620 2.467434 6.366742 1.105608 4.560722 2.167555 3.268333 2.578671 6.400929 4.028409 7.604589 1.816170 0.000000 6.209939 5.525194 4.957357 2.065735 5.274289 3.777320 4.174346 1.100279 2.671033 2.176249 5.388177 3.290946 6.492091 4.432366 4.678900 4.686440 0.000000 7.591253 5.310627 5.657583 2.120688 6.367714 2.467988 4.560730 1.105606 3.268348 2.167542 6.401483 2.578957 7.604922 4.028637 4.686461 5.073163 1.816157 0.000000 4.587585 6.424862 2.854593 3.793953 2.856747 5.269856 2.219370 2.760637 1.098613 2.137385 3.056197 4.920677 4.340059 6.035401 3.131954 2.563357 2.448416 3.570016 0.000000 6.429693 4.587295 3.793990 2.854763 5.270418 2.855580 2.760623 2.219380 2.137375 1.098613 4.921099 3.055701 6.035620 4.339860 2.448405 3.569959 3.131960 2.563319 3.115866 0.000000 2.552020 7.744379 2.477385 7.280140 3.316563 8.524029 3.972214 6.977465 4.824482 5.828868 2.180767 8.062986 1.097494 8.609841 4.360518 4.343934 6.983525 7.924289 4.927341 6.074471 0.000000 2.548519 9.073525 3.287129 8.024987 2.674171 9.508449 4.572146 7.526603 5.292794 6.512611 2.161380 9.013123 1.097651 9.664722 5.269119 4.589931 7.286880 8.465253 5.047328 6.991428 1.829168 0.000000 7.754787 2.551999 7.283599 2.478636 8.528635 3.315930 6.980273 3.973198 5.831310 4.826426 8.067415 2.180804 8.614452 1.097506 6.986213 7.926870 4.361613 4.343815 6.076844 4.929239 8.692759 9.623901 0.000000 9.079149 2.548549 8.022721 3.287944 9.508592 2.673052 7.524609 4.572695 6.511533 5.291734 9.012226 2.161271 9.663331 1.097638 7.284156 8.463522 5.270530 4.590816 6.991122 5.045283 9.617432 10.716659 1.829143 0.000000 C8H10Br2O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 319.8911999999999 AuxInfo=1/0/N:9,10,7,8,13,14,11,12,1,2,5,6,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,2.3,7.3,8.3,11.1,12.1/rA:24BrBrOOO1O1CCC3C3C3C3CCHHHHHHHHHH/rB:;;;;;s3;s4;s7;s8s9;s3s5;s4s6;s1s11;s2s12;s7;s7;s8;s8;s9;s10;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.4634676 0.1305034 0.1108837 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= 5253 NPrTT= 25945 LenC2= 4725 LenP2D= 15503. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 162 RedAO= T EigKep= 2.86D-03 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 157 157 157 157 157 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 1 1 -637.447973043899 -637.248492566793 0.199480477106 -637.578179282417 -0.329686715624 -637.547368668029 0.030810614388 -637.702190613278 -0.154821945249 -637.727311670005 -0.025121056727 -637.727781230165 -0.000469560160 -637.727899960043 -0.000118729879 -637.727905761880 -0.000005801837 -637.727906008901 -0.000000247021 -637.727906043060 -0.000000034160 -637.727906045273 -0.000000002212 -637.727906045744 -0.000000000471 -637.727906045805 -0.000000000061 -637.727906045843 -0.000000000038 -637.727906045840 0.000000000003 -637.727906046 16 6.171778117881e+02 -3.050119397720e+03 1.011129693187e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=89431360. IVT= 99862 IEndB= 99862 NGot= 4160749568 MDV= 4073483501 LenX= 4073483501 LenY= 4073456816 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 4160749162 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=89338882. 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 73 vectors produced by pass 0 Test12= 7.63D-15 1.33D-09 XBig12= 2.11D+02 6.65D+00. AX will form 73 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 7.63D-15 1.33D-09 XBig12= 1.20D+02 2.70D+00. 72 vectors produced by pass 2 Test12= 7.63D-15 1.33D-09 XBig12= 4.88D-01 7.65D-02. 72 vectors produced by pass 3 Test12= 7.63D-15 1.33D-09 XBig12= 2.71D-04 2.02D-03. 53 vectors produced by pass 4 Test12= 7.63D-15 1.33D-09 XBig12= 3.02D-08 1.78D-05. 4 vectors produced by pass 5 Test12= 7.63D-15 1.33D-09 XBig12= 4.08D-12 2.26D-07. 3 vectors produced by pass 6 Test12= 7.63D-15 1.33D-09 XBig12= 6.66D-16 3.34D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 349 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 128.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 149.524 0.075 129.094 3.629 -0.019 107.551 233.722 0.168 216.424 -8.294 -0.060 201.411 (Enter /mnt/data/applications/G09/g09/l716.exe) PT711S Sat Jun 3 00:26:06 2017 -18.82739 -18.82739 -18.78271 -18.78269 -10.05344 -10.05344 -9.97688 -9.97687 -9.97618 -9.97618 -9.93324 -9.93274 -1.02819 -1.02811 -0.95120 -0.95103 -0.77491 -0.77273 -0.75541 -0.70898 -0.67948 -0.65694 -0.61768 -0.55409 -0.51940 -0.51348 -0.47478 -0.47115 -0.45370 -0.45361 -0.43572 -0.43123 -0.41470 -0.40696 -0.40076 -0.40021 -0.37922 -0.37577 -0.34969 -0.34817 -0.34063 -0.33200 -0.32676 -0.28341 -0.27567 -0.26434 -0.26393 -0.25653 -0.25383 -0.25246 -0.24516 -0.24367 -0.10847 -0.10716 -0.06704 -0.02668 -0.02629 0.03516 0.03593 0.04391 0.04835 0.04997 0.05773 0.05839 0.06469 0.08059 0.10021 0.10545 0.11630 0.12507 0.12945 0.13272 0.13871 0.14593 0.14736 0.15602 0.16948 0.17130 0.18865 0.19327 0.23388 0.24050 0.25191 0.25493 0.26262 0.26551 0.26747 0.28713 0.29828 0.30182 0.30459 0.31026 0.33414 0.34081 0.35490 0.36394 0.36940 0.37282 0.38429 0.38942 0.42016 0.42242 0.43247 0.44988 0.45008 0.46119 0.46857 0.47552 0.48095 0.48256 0.51518 0.52288 0.55815 0.56917 0.58036 0.63237 0.64140 0.69055 0.69348 0.70092 0.71742 0.78528 0.79292 0.80175 0.82907 0.82931 0.84175 0.87758 0.90259 0.90406 0.92933 0.95630 1.01358 1.02074 1.05225 1.06699 1.08684 1.09476 1.15479 1.15839 1.19554 1.25992 1.27962 1.34559 1.61587 1.61777 1.68452 1.70000 6.12866 6.18041 22.32887 22.34262 22.35687 22.51472 22.55755 22.55907 22.56349 22.70499 41.48026 41.48176 41.50172 41.50257 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 Br Br O O O O C C C C C C C C H H H H H H H H H H 0.029112 0.029121 -0.233600 -0.233466 -0.225872 -0.225989 -0.383109 -0.383084 -0.132341 -0.132371 0.363898 0.363867 -0.766420 -0.766385 0.233393 0.245080 0.233390 0.245062 0.261555 0.261576 0.304402 0.303912 0.304351 0.303918 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Br Br O O O O C C C C C C C C 0.029112 0.029121 -0.233600 -0.233466 -0.225872 -0.225989 0.095365 0.095368 0.129214 0.129205 0.363898 0.363867 -0.158106 -0.158117 0.00000 2.26338718e-03 4.50554502e-01 -1.09608576e-03 1.49523876e+02 7.53528310e-02 1.29094068e+02 3.62891669e+00 -1.89848778e-02 1.07550811e+02 -9.0781 -4.3837 -1.4905 0.0004 0.0005 0.0005 2.8425 15.9618 17.9875 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 2.1386 15.7401 17.4150 32.8109 35.3394 54.7213 55.1536 111.8615 120.6223 160.5402 195.4163 208.1876 266.4501 286.1841 293.3310 341.0226 442.5760 447.5312 490.8586 520.9445 539.8880 632.2153 647.4105 723.8117 724.0613 756.7874 776.7902 844.3432 893.2130 895.4875 916.8511 932.4049 943.9023 989.7862 996.9798 1077.9619 1080.5194 1094.7271 1143.4386 1210.3561 1215.1582 1223.9815 1233.7981 1235.4109 1245.6945 1295.9479 1295.9584 1347.0480 1363.3313 1425.6880 1425.6958 1447.3211 1447.6313 1635.0639 1636.2977 1689.4040 3021.3457 3021.7132 3084.6755 3084.6855 3109.9428 3110.7581 3123.7554 3130.3730 3181.3518 3181.3664 25.0749 9.9367 6.2908 9.1113 5.5228 6.2668 7.7080 2.6372 8.2752 5.4470 12.0308 6.4512 2.9030 2.5374 3.6887 3.2346 3.8183 3.1520 3.5826 6.1939 4.1508 4.2173 5.6246 6.8822 6.9383 4.1418 4.1114 1.8812 1.8132 1.7273 2.6243 6.0951 3.6502 1.7097 1.1690 1.4768 1.4424 4.1210 2.7296 1.5989 1.5352 1.2287 1.4295 1.6043 1.1255 1.1893 1.2703 1.2485 1.3297 1.1170 1.1168 1.1094 1.1090 9.9433 9.9046 6.2954 1.0614 1.0618 1.0555 1.0555 1.0977 1.0967 1.1033 1.0934 1.1127 1.1127 0.0001 0.0015 0.0011 0.0058 0.0041 0.0111 0.0138 0.0194 0.0709 0.0827 0.2707 0.1647 0.1214 0.1224 0.1870 0.2216 0.4407 0.3719 0.5086 0.9904 0.7128 0.9932 1.3890 2.1244 2.1432 1.3976 1.4617 0.7902 0.8523 0.8161 1.2997 3.1221 1.9161 0.9869 0.6846 1.0111 0.9922 2.9098 2.1027 1.3801 1.3356 1.0845 1.2821 1.4426 1.0290 1.1768 1.2570 1.3348 1.4562 1.3376 1.3374 1.3692 1.3693 15.6621 15.6247 10.5863 5.7085 5.7121 5.9172 5.9173 6.2554 6.2526 6.3428 6.3126 6.6352 6.6352 0.3738 0.5707 1.9039 2.0416 0.9836 1.2217 0.0066 5.1172 0.0085 1.3219 0.2588 10.0323 0.0105 21.8070 0.4116 9.0934 10.2862 4.1853 0.8252 44.1946 16.5165 5.3867 14.8013 0.2333 0.7934 7.4467 4.6457 18.8705 0.4471 1.3810 33.3982 164.6315 44.3001 1.1129 56.0422 273.5187 13.3720 31.2203 3.4672 196.0719 52.6613 110.1770 112.1010 28.1851 0.3872 0.8773 4.9477 12.6864 6.6265 25.2488 14.7162 9.9373 34.5919 258.4470 126.4330 0.0017 17.3575 27.3831 10.8069 2.0780 0.0106 2.5581 0.0013 20.8847 0.5176 0.1927 35 35 8 8 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.31 -0.10 -0.15 -0.31 -0.10 0.15 -0.01 0.14 0.04 0.01 0.14 -0.04 0.08 -0.01 0.23 -0.08 -0.01 -0.23 -0.04 0.16 0.05 0.04 0.16 -0.06 0.00 0.15 0.02 0.00 0.15 -0.03 0.05 0.05 0.13 -0.05 0.05 -0.13 0.06 0.05 0.08 -0.06 0.05 -0.08 -0.08 0.20 0.03 -0.07 0.14 0.10 0.07 0.20 -0.04 0.07 0.14 -0.10 0.03 0.15 0.04 -0.04 0.15 -0.04 -0.06 0.17 -0.01 0.08 0.00 0.25 0.06 0.16 0.01 -0.08 0.00 -0.24 0.12 0.05 0.11 -0.13 0.05 -0.11 0.12 -0.04 -0.07 -0.11 -0.04 0.07 -0.04 -0.06 -0.23 0.04 -0.05 0.22 0.05 0.01 -0.05 -0.04 0.01 0.06 0.00 0.04 -0.02 0.00 0.04 0.03 0.07 -0.07 -0.14 -0.07 -0.07 0.14 0.19 -0.14 -0.10 -0.18 -0.14 0.09 0.08 0.03 -0.03 0.00 -0.03 -0.08 -0.07 0.03 0.04 0.00 -0.03 0.09 -0.03 0.04 -0.04 0.04 0.04 0.05 0.33 -0.22 -0.02 0.16 -0.21 -0.23 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