Gaussian 09 GINC-KIMIK2035 CBGUSER 000239430 EM64L-G09RevD.01 4-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 339.9238999999999 0 1 AuxInfo=1/0/N:16,11,12,14,15,9,7,8,6,13,10,2,1,5,4,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,8.3,10.3,11.3,14.1/rA:28BrBrOOO1CCC3CC3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;s1;s3s6;;s2s6;s3s5s8;s8;s8;s4;s11s13;s12s13;s4;s6;s7;s7;s9;s9;s11;s12;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1847.inp" -scrdir="/scratch/" chk=000239430.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000239430 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 79 79 16 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 78.9183361 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 2 3 3 4 4 5 6 6 6 7 7 8 8 8 9 9 11 11 12 12 13 13 14 15 16 16 16 6 9 7 10 13 16 10 7 9 17 18 19 10 11 12 20 21 14 22 15 23 14 15 24 25 26 27 28 1.9934 1.9642 1.45 1.3918 1.3682 1.4507 1.2095 1.5266 1.5136 1.1179 1.1067 1.1134 1.4689 1.413 1.4044 1.107 1.1086 1.3848 1.0952 1.3941 1.0966 1.4151 1.4038 1.0884 1.0849 1.0937 1.0938 1.0986 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 7 13 1 1 1 7 7 9 3 3 3 6 6 18 10 10 11 2 2 2 6 6 20 3 3 5 8 8 14 8 8 15 4 4 14 11 11 13 12 12 13 4 4 4 26 26 27 3 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 10 16 7 9 17 9 17 17 6 18 19 18 19 19 11 12 12 6 20 21 20 21 21 5 8 8 14 22 22 15 23 23 14 15 15 13 24 24 13 25 25 26 27 28 27 28 28 118.0824 118.3037 108.9681 107.3857 104.5121 113.9779 109.8287 111.672 107.8037 103.9052 110.2935 112.5068 112.0507 109.946 118.1916 121.6004 120.2081 110.2925 106.4342 107.3024 112.7497 111.8822 107.8829 120.6878 109.7375 129.5728 120.2378 119.1757 120.5865 120.4607 119.3781 120.1611 112.5677 125.5092 121.923 118.6857 121.8841 119.4302 118.4846 119.9359 121.5795 110.2853 110.2907 101.6303 112.1297 111.0187 111.0135 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 10 10 10 7 7 16 16 13 13 13 1 1 1 9 9 9 17 17 17 1 1 1 7 7 7 17 17 17 11 11 12 12 10 10 12 12 10 10 11 11 8 8 22 22 8 8 23 23 4 4 15 15 4 4 14 14 3 3 3 3 3 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 7 7 7 10 10 13 13 16 16 16 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15 15 6 18 19 5 8 14 15 26 27 28 3 18 19 3 18 19 3 18 19 2 20 21 2 20 21 2 20 21 3 5 3 5 14 22 14 22 15 23 15 23 13 24 13 24 13 25 13 25 11 24 11 24 12 25 12 25 117.667 -122.7496 -4.9592 4.0218 -176.4458 179.8673 -0.187 62.2986 -62.0928 -179.8952 55.9304 -58.0408 177.471 -63.9817 -177.9529 57.5589 169.8597 55.8885 -68.5998 168.8387 50.0139 -71.8059 -70.3621 170.8131 48.9934 54.8236 -64.0012 174.1791 -176.8744 2.6038 3.1682 -177.3535 -179.9388 0.0139 0.0191 179.9718 179.9321 -0.0253 -0.0244 -179.9817 -0.038 179.9919 -179.9901 0.0399 0.0484 179.9987 -179.9946 -0.0443 -179.9878 -0.017 0.0642 -179.965 179.9899 0.0404 -0.0691 179.9814 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 141 168 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 28 28 28 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= 7021 NPrTT= 34795 LenC2= 6383 LenP2D= 21046. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 186 RedAO= T EigKep= 6.38D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 141 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00057 0.00220 0.00480 0.00530 0.01015 0.01725 0.01803 0.01960 0.01997 0.02033 0.02064 0.02094 0.02107 0.02115 0.02129 0.02160 0.03368 0.04114 0.05161 0.05350 0.05464 0.05912 0.06095 0.09725 0.10024 0.10614 0.11114 0.13182 0.13646 0.14796 0.15261 0.15919 0.15986 0.15998 0.16003 0.16022 0.16038 0.16071 0.16397 0.16808 0.20383 0.21786 0.22037 0.22637 0.23012 0.24316 0.24499 0.24649 0.25017 0.25240 0.27407 0.28578 0.30491 0.31382 0.31795 0.32590 0.32632 0.32919 0.33164 0.33844 0.34038 0.34211 0.34379 0.34389 0.35009 0.35408 0.37819 0.38849 0.39487 0.40670 0.41268 0.44360 0.44605 0.45181 0.47588 0.48486 0.50562 0.90464 RFO step: Lambda=-8.03627769D-08. 1 2 0.00055615 0.00000031 0.00000013 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 3.89109 3.85843 2.78824 2.66815 2.63726 2.77382 2.37391 2.87831 2.88158 2.08208 2.08500 2.09204 2.79696 2.69082 2.67909 2.07462 2.07483 2.64645 2.06869 2.66171 2.06681 2.68590 2.68385 2.06684 2.06656 2.09139 2.09135 2.07745 2.00558 2.05953 1.91451 1.83784 1.79975 2.02636 1.91660 1.95304 1.88810 1.91870 1.90751 1.94441 1.91311 1.89184 2.06195 2.13968 2.08153 1.90963 1.82528 1.84363 1.96223 1.95771 1.95606 2.12321 1.95860 2.20138 2.10397 2.07060 2.10862 2.10699 2.08059 2.09555 2.00988 2.17330 2.10001 2.09022 2.12309 2.06987 2.08364 2.08587 2.11367 1.93999 1.94036 1.83267 1.91702 1.91612 1.91606 3.09609 -1.06037 1.01403 -0.03514 3.10659 -3.13916 0.00432 1.06896 -1.07239 3.13982 1.17627 -0.93457 -3.02840 -0.90371 -3.01455 1.17481 -3.14072 1.03163 -1.06220 2.97074 0.95078 -1.27252 -1.19118 3.07204 0.84874 1.02784 -0.99213 3.06776 3.07613 -0.06533 -0.07273 3.06900 3.13973 -0.00177 0.00515 -3.13636 -3.13819 -0.00728 -0.00394 3.12698 -0.00195 3.13987 3.13956 -0.00181 -0.00044 3.13815 -3.13127 0.00732 3.14088 -0.00093 -0.00251 3.13886 -3.13987 0.00477 0.00370 -3.13484 0.00002 -0.00002 0.00000 0.00007 0.00001 0.00001 0.00004 0.00000 -0.00001 -0.00001 -0.00002 0.00003 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00009 0.00001 0.00000 0.00002 0.00000 -0.00003 0.00001 0.00001 0.00003 -0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00002 0.00001 -0.00003 0.00001 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -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 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00011 -0.00006 0.00002 0.00009 0.00004 0.00001 0.00001 0.00012 -0.00004 0.00000 -0.00005 0.00004 -0.00001 -0.00002 0.00002 -0.00001 -0.00001 0.00002 0.00000 -0.00001 -0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00040 0.00001 -0.00014 0.00018 0.00010 -0.00012 -0.00003 0.00004 0.00004 -0.00014 -0.00015 -0.00004 0.00009 0.00019 0.00002 0.00001 -0.00003 -0.00017 0.00008 0.00008 0.00007 -0.00013 0.00008 0.00007 -0.00005 -0.00002 0.00000 0.00000 0.00000 0.00003 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00002 0.00000 0.00000 -0.00106 -0.00117 -0.00111 0.00012 0.00028 -0.00007 -0.00002 0.00003 0.00006 0.00004 0.00013 0.00030 0.00002 0.00008 0.00025 -0.00003 0.00015 0.00032 0.00004 0.00008 0.00005 -0.00001 -0.00003 -0.00007 -0.00012 -0.00015 -0.00018 -0.00024 0.00013 0.00030 0.00012 0.00029 0.00002 0.00002 0.00003 0.00003 0.00001 0.00006 0.00001 0.00005 -0.00004 -0.00003 -0.00004 -0.00003 -0.00003 -0.00003 -0.00008 -0.00007 0.00006 0.00005 0.00002 0.00001 -0.00003 -0.00004 0.00002 0.00001 0.00001 -0.00010 -0.00003 0.00005 0.00001 0.00001 0.00004 -0.00006 0.00004 -0.00002 -0.00002 0.00004 0.00006 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00003 0.00002 0.00001 0.00002 0.00002 0.00000 -0.00005 0.00001 0.00002 -0.00005 0.00009 -0.00006 -0.00001 0.00002 0.00008 0.00001 -0.00006 0.00007 -0.00016 0.00006 -0.00004 0.00004 0.00000 0.00008 -0.00004 0.00004 0.00000 -0.00007 0.00000 -0.00003 0.00006 -0.00003 0.00001 -0.00001 0.00000 -0.00002 0.00005 -0.00003 0.00001 0.00004 -0.00005 0.00003 0.00001 -0.00003 0.00004 -0.00005 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00001 0.00002 -0.00001 0.00013 0.00017 -0.00005 0.00002 0.00018 0.00021 -0.00002 0.00001 -0.00001 -0.00019 -0.00029 -0.00030 -0.00010 -0.00021 -0.00022 -0.00008 -0.00018 -0.00019 0.00005 0.00005 0.00011 0.00001 0.00001 0.00007 -0.00004 -0.00004 0.00002 0.00018 0.00026 0.00009 0.00017 -0.00003 -0.00004 0.00006 0.00005 -0.00001 0.00011 -0.00010 0.00002 0.00001 0.00001 0.00001 0.00002 0.00008 0.00006 -0.00004 -0.00006 0.00001 0.00001 -0.00003 -0.00003 -0.00005 -0.00003 -0.00002 0.00001 0.00012 -0.00016 -0.00001 0.00014 0.00004 0.00003 0.00005 0.00006 0.00000 -0.00002 -0.00007 0.00008 0.00005 -0.00002 0.00002 0.00000 -0.00003 0.00000 0.00000 -0.00001 -0.00004 -0.00002 0.00002 0.00001 0.00000 0.00002 0.00002 0.00000 0.00035 0.00003 -0.00011 0.00013 0.00018 -0.00018 -0.00004 0.00007 0.00013 -0.00013 -0.00021 0.00003 -0.00007 0.00025 -0.00002 0.00004 -0.00003 -0.00009 0.00004 0.00012 0.00007 -0.00020 0.00008 0.00004 0.00001 -0.00005 0.00001 -0.00001 0.00000 0.00001 0.00004 -0.00005 0.00001 0.00004 -0.00006 0.00004 -0.00001 -0.00003 0.00003 -0.00004 0.00001 0.00000 0.00000 0.00002 -0.00004 0.00001 0.00002 -0.00107 -0.00104 -0.00094 0.00007 0.00030 0.00011 0.00019 0.00001 0.00007 0.00003 -0.00006 0.00000 -0.00028 -0.00002 0.00004 -0.00024 0.00008 0.00014 -0.00014 0.00013 0.00010 0.00010 -0.00003 -0.00006 -0.00006 -0.00018 -0.00022 -0.00022 0.00031 0.00056 0.00021 0.00046 -0.00001 -0.00001 0.00009 0.00008 0.00000 0.00017 -0.00009 0.00007 -0.00004 -0.00003 -0.00003 -0.00002 0.00005 0.00003 -0.00012 -0.00014 0.00007 0.00006 -0.00001 -0.00002 -0.00008 -0.00007 0.00000 0.00002 3.89120 3.85827 2.78823 2.66829 2.63730 2.77385 2.37396 2.87837 2.88158 2.08206 2.08492 2.09212 2.79701 2.69080 2.67911 2.07462 2.07481 2.64645 2.06869 2.66170 2.06678 2.68588 2.68387 2.06685 2.06657 2.09141 2.09136 2.07745 2.00593 2.05956 1.91440 1.83797 1.79993 2.02618 1.91656 1.95310 1.88823 1.91856 1.90730 1.94444 1.91303 1.89209 2.06193 2.13972 2.08150 1.90954 1.82531 1.84375 1.96230 1.95751 1.95614 2.12325 1.95861 2.20132 2.10397 2.07059 2.10862 2.10699 2.08064 2.09551 2.00989 2.17334 2.09995 2.09026 2.12308 2.06985 2.08367 2.08583 2.11368 1.93999 1.94037 1.83269 1.91697 1.91613 1.91608 3.09501 -1.06141 1.01309 -0.03507 3.10689 -3.13905 0.00451 1.06897 -1.07232 3.13985 1.17621 -0.93457 -3.02868 -0.90374 -3.01451 1.17456 -3.14064 1.03177 -1.06234 2.97088 0.95088 -1.27242 -1.19120 3.07198 0.84869 1.02765 -0.99234 3.06754 3.07643 -0.06477 -0.07252 3.06947 3.13973 -0.00179 0.00524 -3.13628 -3.13819 -0.00711 -0.00403 3.12705 -0.00199 3.13984 3.13953 -0.00182 -0.00039 3.13819 -3.13139 0.00719 3.14095 -0.00087 -0.00252 3.13884 -3.13995 0.00470 0.00370 -3.13483 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000085 0.000014 0.001782 0.000556 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.198118e-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 R24 R25 R26 R27 R28 1 2 3 3 4 4 5 6 6 6 7 7 8 8 8 9 9 11 11 12 12 13 13 14 15 16 16 16 6 9 7 10 13 16 10 7 9 17 18 19 10 11 12 20 21 14 22 15 23 14 15 24 25 26 27 28 2.0591 2.0418 1.4755 1.4119 1.3956 1.4678 1.2562 1.5231 1.5249 1.1018 1.1033 1.1071 1.4801 1.4239 1.4177 1.0978 1.098 1.4004 1.0947 1.4085 1.0937 1.4213 1.4202 1.0937 1.0936 1.1067 1.1067 1.0993 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A39 A40 A41 A42 A43 A44 A45 A46 A47 7 13 1 1 1 7 7 9 3 3 3 6 6 18 10 10 11 2 2 2 6 6 20 3 3 5 8 8 14 8 8 15 4 4 14 11 11 13 12 12 13 4 4 4 26 26 27 3 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 10 16 7 9 17 9 17 17 6 18 19 18 19 19 11 12 12 6 20 21 20 21 21 5 8 8 14 22 22 15 23 23 14 15 15 13 24 24 13 25 25 26 27 28 27 28 28 114.9112 118.0027 109.6935 105.3005 103.1181 116.1018 109.8133 111.9007 108.1804 109.9333 109.2923 111.4064 109.613 108.3944 118.1411 122.5945 119.263 109.4135 104.5806 105.6322 112.4276 112.1688 112.0739 121.6509 112.2196 126.1295 120.5483 118.6364 120.8153 120.7215 119.2093 120.0664 115.1575 124.5208 120.3216 119.7607 121.6442 118.5951 119.384 119.5113 121.1044 111.1535 111.1745 105.0041 109.8369 109.7858 109.7822 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 10 10 10 7 7 16 16 13 13 13 1 1 1 9 9 9 17 17 17 1 1 1 7 7 7 17 17 17 11 11 12 12 10 10 12 12 10 10 11 11 8 8 22 22 8 8 23 23 4 4 15 15 4 4 14 3 3 3 3 3 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 7 7 7 10 10 13 13 16 16 16 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15 6 18 19 5 8 14 15 26 27 28 3 18 19 3 18 19 3 18 19 2 20 21 2 20 21 2 20 21 3 5 3 5 14 22 14 22 15 23 15 23 13 24 13 24 13 25 13 25 11 24 11 24 12 25 12 177.3927 -60.7546 58.0995 -2.0133 177.9942 -179.8607 0.2474 61.2468 -61.4433 179.8985 67.3951 -53.547 -173.5145 -51.779 -172.7211 67.3114 -179.95 59.1079 -60.8596 170.2111 54.4758 -72.91 -68.2495 176.0152 48.6295 58.8908 -56.8446 175.7697 176.249 -3.743 -4.167 175.841 179.8936 -0.1017 0.2953 -179.6999 -179.8053 -0.4168 -0.2258 179.1627 -0.1119 179.9013 179.8833 -0.1036 -0.0254 179.8028 -179.4086 0.4196 179.9593 -0.0534 -0.1438 179.8434 -179.9012 0.2734 0.2121 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 339.9238999999999 AuxInfo=1/0/N:16,11,12,14,15,9,7,8,6,13,10,2,1,5,4,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,8.3,10.3,11.3,14.1/rA:28BrBrOOO1CCC3CC3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;s1;s3s6;;s2s6;s3s5s8;s8;s8;s4;s11s13;s12s13;s4;s6;s7;s7;s9;s9;s11;s12;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.655801 0.000000 3.065510 4.105476 0.000000 8.069121 9.163661 6.270762 0.000000 5.105503 3.832773 2.262403 6.402351 0.000000 1.993433 2.865518 2.405562 8.313196 3.776406 0.000000 2.877951 3.396717 1.450024 7.712201 2.703516 1.526600 0.000000 4.937164 5.396696 2.339977 4.137875 2.425726 4.526264 3.699455 0.000000 2.840385 1.964216 2.970859 8.092986 3.755326 1.513574 2.549396 4.490041 0.000000 4.349040 4.229732 1.391815 5.604368 1.209538 3.448636 2.437168 1.468853 3.549377 0.000000 6.315963 6.137124 3.649529 3.595369 2.924173 5.765091 4.896746 1.413045 5.541590 2.472913 0.000000 4.528162 6.112370 2.678081 3.697328 3.657906 4.712682 4.120137 1.404372 4.798621 2.508304 2.442513 0.000000 6.863059 7.883046 4.913712 1.368184 5.086129 6.990400 6.351135 2.775665 6.817389 4.244133 2.408548 2.404362 0.000000 7.166183 7.360699 4.764794 2.315243 4.306389 6.890849 6.111288 2.425906 6.626672 3.750871 1.384757 2.817046 1.415061 0.000000 5.646541 7.348413 4.071671 2.464496 4.847669 6.038841 5.512407 2.429177 6.021950 3.783508 2.822147 1.394120 1.403798 2.464517 0.000000 8.291966 10.000357 6.942749 1.450686 7.457441 8.861128 8.386028 5.070520 8.713753 6.521514 4.823848 4.265969 2.420452 3.664978 2.874546 0.000000 2.517976 3.011275 3.374699 9.418530 4.556108 1.117868 2.176668 5.577820 2.188653 4.403617 6.792218 5.795015 8.090101 7.959961 7.129238 9.957710 0.000000 3.051133 4.367075 2.024520 8.132954 3.437646 2.201996 1.106712 4.258896 3.516386 3.116355 5.485959 4.524130 6.794340 6.645501 5.878543 8.724500 2.524189 0.000000 3.902235 2.967339 2.112389 8.078764 2.230275 2.201474 1.113424 3.946333 2.828155 2.500057 4.914570 4.688974 6.711947 6.237953 6.069595 8.905921 2.603637 1.818032 0.000000 2.933093 2.512723 3.908737 8.643470 4.830238 2.193646 3.516113 5.337771 1.106957 4.554624 6.387535 5.462544 7.433695 7.364956 6.579265 9.147966 2.595200 4.371114 3.883501 0.000000 3.133325 2.526365 2.611810 7.052811 3.284068 2.184208 2.758414 3.615527 1.108636 2.916991 4.602514 3.932925 5.801331 5.614126 5.082827 7.708509 3.120519 3.790707 3.059935 1.791121 0.000000 6.854541 5.943762 4.018746 4.473145 2.626011 5.997232 5.051199 2.169143 5.707249 2.662467 1.095250 3.427847 3.412055 2.158839 3.917152 5.789859 6.945414 5.688816 4.822460 6.620533 4.843210 0.000000 3.565773 5.905138 2.305218 4.615186 3.936645 4.063431 3.630500 2.164649 4.362907 2.728039 3.431911 1.096578 3.405447 3.913456 2.163852 4.950586 5.108419 3.922079 4.414836 4.948705 3.659199 4.324668 0.000000 8.224264 8.081748 5.755448 2.494978 5.006348 7.857888 7.051784 3.425898 7.515441 4.638073 2.166685 3.905018 2.168117 1.088449 3.438781 3.945336 8.911915 7.604064 7.073299 8.255310 6.493616 2.517052 5.001544 0.000000 5.746047 8.030748 4.696027 2.773101 5.785520 6.474692 6.088087 3.410928 6.528007 4.657630 3.907028 2.151759 2.177775 3.451984 1.084882 2.597240 7.538976 6.362721 6.777311 6.961073 5.643093 5.001998 2.486480 4.337700 0.000000 7.856850 9.684347 6.844125 2.097836 7.523097 8.543592 8.254374 5.136193 8.305503 6.537187 5.061852 4.205683 2.738253 4.034809 2.867814 1.093732 9.638804 8.654824 8.836286 8.621624 7.304270 6.064474 4.764021 4.438443 2.405390 0.000000 8.119773 10.208432 6.823352 2.097930 7.530938 8.802275 8.251796 5.133913 8.841798 6.534987 5.059230 4.204236 2.736917 4.032692 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3.051224 4.442033 2.122351 8.214530 2.699377 2.182659 1.103332 4.077894 3.530415 2.720750 5.123743 4.713489 6.830017 6.414326 6.097733 8.957272 2.514560 0.000000 3.945152 3.033245 2.117057 8.235149 2.630587 2.162756 1.107059 4.077439 2.905758 2.692828 5.084033 4.771368 6.849109 6.392468 6.153686 9.006123 2.500783 1.792706 0.000000 2.969456 2.550052 3.910960 9.318533 5.990722 2.192677 3.535849 6.020877 1.097842 5.277863 7.396074 5.717876 8.095096 8.321556 6.871964 9.503181 2.546494 4.358699 3.906510 0.000000 3.155057 2.565653 2.543593 7.563425 4.696425 2.189570 2.806200 4.335176 1.097955 3.799614 5.690791 4.004192 6.331734 6.555314 5.158640 7.828247 3.110505 3.804285 3.201159 1.821190 0.000000 7.107457 7.183788 4.054356 4.551675 2.569744 6.391073 5.025635 2.172556 6.800375 2.668937 1.094703 3.436165 3.440612 2.174926 3.928004 5.864367 7.184421 5.107178 5.026964 7.846972 6.219858 0.000000 4.206787 5.385667 2.419289 4.656145 4.018077 4.204427 3.815527 2.172436 4.073462 2.764270 3.440212 1.093711 3.436588 3.922508 2.173413 4.964631 5.300334 4.365875 4.468526 4.777840 3.146788 4.333213 0.000000 8.673067 8.944774 5.840339 2.556072 4.987047 8.267525 7.099711 3.454482 8.418334 4.672829 2.182807 3.922263 2.168967 1.093723 3.444550 4.021688 9.203384 7.281538 7.241019 9.370946 7.601301 2.535057 5.015920 0.000000 6.473132 7.541185 4.819356 2.784256 5.847707 6.683731 6.268202 3.442033 6.380843 4.706592 3.927025 2.167337 2.194919 3.461836 1.093579 2.588959 7.783272 6.750926 6.833824 6.964162 5.346494 5.021458 2.495177 4.352851 0.000000 8.834908 9.310804 6.943242 2.133503 7.602518 8.896506 8.409876 5.191098 8.440371 6.601373 5.125747 4.226037 2.779006 4.098188 2.880502 1.106715 9.994550 8.937844 8.817558 9.018548 7.360463 6.133715 4.762326 4.519384 2.389514 0.000000 8.539372 9.904885 6.969518 2.133746 7.589532 8.943280 8.422775 5.195211 8.741448 6.604907 5.129015 4.227970 2.780692 4.100787 2.880261 1.106693 10.031567 8.754891 8.998217 9.305977 7.720704 6.136638 4.759480 4.521586 2.382490 1.811309 0.000000 10.079918 10.868913 8.137927 2.049057 8.453394 10.245567 9.611169 6.112116 9.961146 7.587465 5.707513 5.363633 3.325607 4.426268 3.962638 1.099341 11.335434 9.994312 10.036016 10.589380 8.909570 6.600606 6.059716 4.477097 3.683111 1.804732 1.804673 0.000000 0.3844386 0.1272244 0.1133571 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= 183 183 183 183 183 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 7021 NPrTT= 34795 LenC2= 6319 LenP2D= 20680. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 186 RedAO= T EigKep= 6.73D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 183 183 183 183 183 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -677.719462857019 -677.705778956930 0.013683900089 -677.870091757276 -0.164312800347 -677.869594946424 0.000496810853 -677.948529649723 -0.078934703299 -677.957880095028 -0.009350445305 -677.958170113929 -0.000290018901 -677.958362722957 -0.000192609028 -677.958372065916 -0.000009342959 -677.958372577402 -0.000000511485 -677.958372655779 -0.000000078377 -677.958372661362 -0.000000005584 -677.958372661988 -0.000000000626 -677.958372662071 -0.000000000082 -677.958372662083 -0.000000000012 -677.958372662 15 6.577519424921e+02 -3.583688143467e+03 1.242416676231e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626270. IVT= 124626 IEndB= 124626 NGot= 939524096 MDV= 788167335 LenX= 788167335 LenY= 788132298 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 9.76696140e-01 1.13403550e+00 -5.69813600e-01 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 35 35 8 8 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.001750331 0.015391119 -0.007000108 -0.008888335 -0.013904579 0.010818953 0.003236344 0.013458608 -0.007299862 0.011884892 -0.000357729 0.003416653 -0.016324879 -0.060955737 0.032308274 -0.018174785 -0.014023140 -0.004739547 -0.003018594 -0.005379373 -0.010954221 -0.002771136 -0.006299621 0.002537397 0.012987200 0.020882865 0.005359424 0.018867709 0.043314181 -0.022357635 -0.004949991 -0.009896201 0.004401201 -0.009283512 0.006821744 -0.006303458 0.002313043 -0.010567426 0.006529172 -0.000743293 -0.000067832 -0.000175452 0.002052610 0.003809640 -0.001648540 0.010619476 -0.006119407 0.006286673 0.008669089 0.001064788 0.002753879 -0.007336694 0.000749091 0.003285434 -0.000538379 0.005241718 -0.000539087 -0.000607315 -0.004520741 -0.003333320 -0.004380215 -0.001247373 -0.002319119 -0.001088141 0.000272939 -0.000400293 0.001047794 -0.001725765 0.001319187 0.003178203 -0.000358657 0.001037156 0.001765420 0.005086873 -0.002234797 -0.002236555 0.008402425 0.000521414 0.000022623 0.003745029 -0.007833081 0.001947090 0.007182562 -0.003436295 0.060955737 0.011660252 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -677.972103044655 -677.972439588591 -0.000336543936 -677.972440859498 -0.000001270907 -677.972440999756 -0.000000140258 -677.972441309055 -0.000000309299 -677.972441326795 -0.000000017739 -677.972441327687 -0.000000000892 -677.972441327903 -0.000000000215 -677.972441327903 -0.000000000001 -677.972441327892 0.000000000012 -677.972441328 10 6.570319303704e+02 -3.530267573752e+03 1.216073060367e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626270. IVT= 124626 IEndB= 124626 NGot= 939524096 MDV= 788167335 LenX= 788167335 LenY= 788132298 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= 17391 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 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 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 V V V V V V V V V V V V V V V V V V -18.812943 -18.810796 -18.761687 -10.032058 -9.991290 -9.984767 -9.977227 -9.972772 -9.964216 -9.928467 -9.926275 -9.922881 -9.922114 -9.917306 -1.012521 -0.986967 -0.934723 -0.798123 -0.792414 -0.747865 -0.717997 -0.696860 -0.695124 -0.660893 -0.642717 -0.586048 -0.570438 -0.547118 -0.515917 -0.499775 -0.478149 -0.455986 -0.448060 -0.433531 -0.427591 -0.416437 -0.407270 -0.397788 -0.396883 -0.391806 -0.381374 -0.373080 -0.366123 -0.353018 -0.346024 -0.332531 -0.325740 -0.313706 -0.293355 -0.289984 -0.266210 -0.261844 -0.255833 -0.254425 -0.251622 -0.243252 -0.233327 -0.211658 -0.095768 -0.085281 -0.051725 -0.046044 0.004272 0.013665 0.025772 0.030136 0.037968 0.044575 0.052074 0.056267 0.067285 0.080029 0.092134 0.103158 0.106579 0.117183 0.126279 0.136269 0.144556 0.152082 0.156588 0.160596 0.165200 0.173531 0.176059 0.181754 0.184684 0.196898 0.206554 0.209166 0.218970 0.234781 0.248321 0.257361 0.269570 0.280279 0.282500 0.285928 0.289288 0.310875 0.314898 0.325346 0.328823 0.335779 0.342839 0.348765 0.355762 0.359854 0.369551 0.376398 0.381233 0.382942 0.390786 0.403706 0.404847 0.409370 0.426322 0.427080 0.433657 0.447289 0.452241 0.456588 0.467782 0.481357 0.488473 0.493140 0.508009 0.517151 0.529531 0.562991 0.574647 0.614171 0.625935 0.652025 0.680809 0.701288 0.719466 0.746159 0.766172 0.778513 0.799888 0.842347 0.851586 0.870058 0.887521 0.909571 0.929145 0.940499 0.959606 0.986156 0.989745 1.031370 1.034157 1.041844 1.054697 1.072356 1.082308 1.119567 1.125366 1.138783 1.179448 1.188875 1.239528 1.247753 1.284878 1.349636 1.467024 1.668367 1.757907 1.766176 5.674148 7.088098 22.259472 22.430298 22.470969 22.498745 22.547443 22.559876 22.564055 22.585987 22.654333 22.707554 22.768797 41.511595 41.538925 41.555378 29.115582 29.116332 29.117066 15.956253 15.958999 15.957186 15.958212 15.958016 15.958234 15.953341 15.954443 15.954374 15.954675 15.954320 2.470004 2.545822 2.789157 1.231444 1.404773 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2.397347 3.067499 2.535013 1.944687 2.165734 2.723520 2.672701 2.500109 2.762622 2.507268 2.343146 2.796590 2.893480 2.918256 2.899261 2.762468 2.953291 2.858064 2.971249 2.892428 2.839660 2.846388 2.552217 2.897726 2.872714 2.729712 2.632270 2.936824 2.759951 2.776191 2.714070 2.610507 2.861549 3.031970 2.783561 2.801199 2.984247 5.066325 5.406274 5.393782 2.895890 3.264990 57.408921 57.405589 57.408786 57.390708 57.394527 57.405974 57.399278 57.372947 57.392165 57.398633 57.381915 105.849110 105.841826 105.839736 6.570319303704D+02 PT3661.400S Sun Feb 4 22:50:08 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 Br Br O O O C C C C C C C C C C C H H H H H H H H H H H H 0.025017 0.037351 -0.280608 -0.246683 -0.216676 -0.447426 -0.257707 0.219664 -0.687160 0.180907 -0.334344 -0.315160 0.338198 -0.358366 -0.360947 -0.539666 0.317499 0.255353 0.272779 0.314342 0.312177 0.269610 0.281179 0.263601 0.252354 0.227964 0.228153 0.248594 0.00000 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6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.21581 0.76885 1.35971 1.23680 1.04832 0.53948 0.44696 0.30253 0.03020 0.02800 0.02297 1.21500 0.76838 1.32867 1.28222 1.03945 0.52574 0.48891 0.29290 0.02517 0.02380 0.02175 1.13238 0.85930 0.94689 0.90761 0.97390 1.17511 1.27131 0.17827 0.37977 0.46701 1.13233 0.85935 0.94667 0.89990 1.07089 1.05934 1.29828 0.28099 0.23398 0.47379 1.13253 0.85916 0.97488 0.86053 1.29145 1.05919 1.02544 0.43274 0.23277 0.38612 1.17456 0.81398 0.72933 0.76188 0.95092 0.84347 0.73458 0.22891 0.11890 0.11016 1.17439 0.81416 0.74726 0.60235 0.69762 0.90261 0.99433 -0.01839 0.05754 0.21031 1.17429 0.81394 0.74917 0.47172 0.88486 0.91895 0.82474 -0.06446 -0.22644 0.23541 1.17449 0.81411 0.73258 0.80047 0.97152 0.88565 0.72310 0.28040 0.17241 0.08264 1.17462 0.81384 0.80438 0.23253 0.88239 0.83013 0.73633 0.05188 0.09424 0.17055 1.17441 0.81401 0.75588 0.55589 0.91330 0.95689 0.73229 0.03461 0.16810 0.21869 1.17441 0.81394 0.75338 0.58449 0.93952 0.92703 0.73467 0.10103 0.08100 0.21699 1.17451 0.81401 0.78133 0.31179 0.77918 0.94799 0.79006 -0.00888 -0.11762 0.19383 1.17434 0.81410 0.74948 0.55055 0.94165 0.90299 0.78534 0.10868 0.07452 0.24414 1.17431 0.81412 0.74581 0.52612 0.90479 0.93187 0.80401 0.00075 0.15768 0.28147 1.17435 0.81431 0.74893 0.69008 0.96232 0.70579 0.96713 0.22426 0.06440 0.18577 0.50785 0.17505 0.50920 0.22447 0.50474 0.23381 0.50830 0.18361 0.50546 0.17449 0.51032 0.21799 0.51206 0.22544 0.51057 0.23130 0.51496 0.23974 0.51132 0.26243 0.51134 0.26231 0.51243 0.23722 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 Br Br O O O C C C C C C C C C C C H H H H H H H H H H H H 0.000370 -0.012000 -0.291540 -0.255534 -0.254810 -0.466663 -0.182184 0.217812 -0.637389 0.209114 -0.324072 -0.326458 0.333806 -0.345777 -0.340922 -0.537356 0.317104 0.266335 0.261445 0.308093 0.320043 0.271695 0.262506 0.258130 0.245308 0.226255 0.226347 0.250345 0.00000 8.05280029e-01 1.32823205e+00 -8.95301941e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.0468 3.3760 -0.2276 3.9546 -99.1143 -108.9356 -120.9588 10.0290 2.2297 0.4553 10.5553 0.7340 -11.2893 10.0290 2.2297 0.4553 277.1369 -43.0462 -19.6489 122.3246 7.6142 -17.4115 99.3596 -33.7439 -0.1352 -4.4585 -7328.4852 -1256.2500 -1152.5872 522.9151 172.7589 182.7891 43.5511 106.7940 21.5090 -1297.1446 -1592.3613 -400.1990 26.7556 32.6049 107.8703 0 -677.9724413 4.272E-9 1.654E-5 7.8475907,0.5456971,-8.3932878,7.4563529,1.6577209,0.3384726 C01 [X(C11H12Br2O3)] 0.80528 1.328232 -0.0895302 @ 0.000012967 0.000002305 -0.000024188 0.000003680 0.000014324 -0.000023324 -0.000049456 -0.000016649 0.000003598 0.000004559 -0.000007755 -0.000006123 -0.000000956 -0.000044653 0.000020073 -0.000035787 0.000007644 -0.000001350 -0.000022305 0.000038879 -0.000045844 0.000016155 -0.000006617 0.000023012 0.000003330 0.000003033 0.000035830 0.000049845 0.000013392 -0.000020559 -0.000000493 0.000000824 0.000002622 -0.000008525 0.000006758 -0.000011971 0.000014298 -0.000006938 0.000012446 -0.000021470 0.000007643 0.000003286 -0.000011474 -0.000011376 -0.000003711 0.000016836 -0.000003905 -0.000001088 0.000007837 -0.000003956 0.000010410 0.000014886 0.000015896 0.000016724 0.000004616 0.000001538 0.000039608 -0.000002358 0.000003373 -0.000005376 -0.000002857 -0.000008898 -0.000023696 -0.000002735 0.000000085 0.000007886 0.000013259 -0.000002050 0.000003600 0.000003660 -0.000002344 0.000008446 -0.000001485 0.000000398 -0.000006478 -0.000003359 0.000003439 -0.000003169 -0.000002441 -0.000001587 -0.000007904 -0.000000224 -0.000002802 -0.000002760 339.9238999999999 AuxInfo=1/0/N:16,11,12,14,15,9,7,8,6,13,10,2,1,5,4,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,8.3,10.3,11.3,14.1/rA:28BrBrOOO1CCC3CC3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;s1;s3s6;;s2s6;s3s5s8;s8;s8;s4;s11s13;s12s13;s4;s6;s7;s7;s9;s9;s11;s12;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000239430 EM64L-G09RevD.01 4-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C11H12Br2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 339.9238999999999 0 1 AuxInfo=1/0/N:16,11,12,14,15,9,7,8,6,13,10,2,1,5,4,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,8.3,10.3,11.3,14.1/rA:28BrBrOOO1CCC3CC3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;s1;s3s6;;s2s6;s3s5s8;s8;s8;s4;s11s13;s12s13;s4;s6;s7;s7;s9;s9;s11;s12;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2760.inp" -scrdir="/scratch/" chk=000239430-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000239430 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 79 79 16 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 78.9183361 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000124 0.000040 0.101201 0.032445 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.574162e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 979.1901526021 186 422 186 58 58 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 28 28 28 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 339.9238999999999 AuxInfo=1/0/N:16,11,12,14,15,9,7,8,6,13,10,2,1,5,4,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,8.3,10.3,11.3,14.1/rA:28BrBrOOO1CCC3CC3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;s1;s3s6;;s2s6;s3s5s8;s8;s8;s4;s11s13;s12s13;s4;s6;s7;s7;s9;s9;s11;s12;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.768240 0.000000 3.286734 3.966054 0.000000 8.726575 9.377699 6.426122 0.000000 5.228715 5.303893 2.330895 6.475051 0.000000 2.059076 2.926406 2.428858 8.689641 4.204974 0.000000 2.945079 3.447458 1.475473 7.876483 2.706316 1.523134 0.000000 5.320936 5.846898 2.400982 4.222049 2.441576 4.822671 3.749309 0.000000 2.867418 2.041792 2.917313 8.556503 4.928695 1.524866 2.586285 5.056859 0.000000 4.552385 4.931873 1.411925 5.699694 1.256218 3.730348 2.434244 1.480088 4.242661 0.000000 6.679052 6.978192 3.711162 3.672569 2.903312 6.134860 4.921995 1.423920 6.401788 2.491228 0.000000 5.098001 5.983272 2.781494 3.751498 3.712234 4.944908 4.255042 1.417715 4.911814 2.541907 2.451742 0.000000 7.473424 8.116949 5.045057 1.395579 5.128411 7.343831 6.487761 2.829692 7.282969 4.309024 2.440784 2.442136 0.000000 7.635224 8.026257 4.852926 2.377865 4.302642 7.270642 6.175340 2.452724 7.390925 3.786345 1.400439 2.828896 1.421318 0.000000 6.297983 7.181166 4.189535 2.492220 4.895274 6.301487 5.663457 2.456442 6.146095 3.827884 2.833495 1.408518 1.420230 2.464831 0.000000 8.992846 9.832060 7.079892 1.467844 7.528229 9.155953 8.554272 5.137984 8.875435 6.599448 4.893739 4.299849 2.454749 3.728242 2.892345 0.000000 2.546276 3.091069 3.391305 9.749481 4.818263 1.101790 2.161373 5.787983 2.189177 4.572449 7.040448 6.014005 8.390660 8.238729 7.384067 10.247876 0.000000 3.051224 4.442032 2.122351 8.214531 2.699376 2.182659 1.103331 4.077894 3.530415 2.720750 5.123743 4.713489 6.830016 6.414326 6.097733 8.957272 2.514560 0.000000 3.945152 3.033245 2.117057 8.235150 2.630586 2.162756 1.107059 4.077439 2.905759 2.692829 5.084034 4.771368 6.849109 6.392468 6.153686 9.006124 2.500783 1.792706 0.000000 2.969456 2.550052 3.910961 9.318534 5.990722 2.192678 3.535849 6.020878 1.097843 5.277864 7.396075 5.717876 8.095096 8.321557 6.871965 9.503182 2.546495 4.358700 3.906511 0.000000 3.155057 2.565652 2.543593 7.563426 4.696424 2.189571 2.806200 4.335176 1.097955 3.799614 5.690792 4.004192 6.331734 6.555314 5.158641 7.828248 3.110505 3.804285 3.201160 1.821190 0.000000 7.107457 7.183789 4.054356 4.551675 2.569744 6.391073 5.025636 2.172556 6.800375 2.668937 1.094704 3.436165 3.440612 2.174925 3.928004 5.864367 7.184421 5.107178 5.026964 7.846973 6.219858 0.000000 4.206786 5.385668 2.419290 4.656145 4.018077 4.204427 3.815528 2.172437 4.073463 2.764270 3.440212 1.093711 3.436587 3.922508 2.173413 4.964631 5.300334 4.365875 4.468527 4.777840 3.146788 4.333214 0.000000 8.673066 8.944775 5.840339 2.556072 4.987047 8.267525 7.099711 3.454481 8.418334 4.672829 2.182806 3.922263 2.168967 1.093722 3.444550 4.021688 9.203383 7.281537 7.241019 9.370946 7.601301 2.535056 5.015920 0.000000 6.473132 7.541186 4.819357 2.784256 5.847707 6.683731 6.268202 3.442034 6.380843 4.706592 3.927025 2.167337 2.194918 3.461836 1.093579 2.588958 7.783272 6.750927 6.833824 6.964163 5.346495 5.021457 2.495177 4.352851 0.000000 8.834908 9.310804 6.943242 2.133503 7.602518 8.896506 8.409876 5.191097 8.440371 6.601372 5.125747 4.226038 2.779006 4.098188 2.880501 1.106716 9.994549 8.937843 8.817558 9.018548 7.360463 6.133715 4.762326 4.519384 2.389513 0.000000 8.539372 9.904885 6.969519 2.133747 7.589532 8.943281 8.422775 5.195211 8.741448 6.604907 5.129014 4.227971 2.780693 4.100788 2.880261 1.106693 10.031566 8.754891 8.998218 9.305977 7.720705 6.136638 4.759480 4.521586 2.382490 1.811309 0.000000 10.079917 10.868913 8.137927 2.049056 8.453393 10.245567 9.611168 6.112116 9.961146 7.587465 5.707512 5.363633 3.325607 4.426268 3.962637 1.099341 11.335433 9.994312 10.036016 10.589380 8.909570 6.600605 6.059715 4.477097 3.683110 1.804732 1.804673 0.000000 C11H12Br2O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 339.9238999999999 AuxInfo=1/0/N:16,11,12,14,15,9,7,8,6,13,10,2,1,5,4,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,8.3,10.3,11.3,14.1/rA:28BrBrOOO1CCC3CC3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;s1;s3s6;;s2s6;s3s5s8;s8;s8;s4;s11s13;s12s13;s4;s6;s7;s7;s9;s9;s11;s12;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3844387 0.1272244 0.1133571 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= 7021 NPrTT= 34795 LenC2= 6319 LenP2D= 20680. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 186 RedAO= T EigKep= 6.73D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 183 183 183 183 183 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -677.739837523598 -677.659793599933 0.080043923665 -677.857656717289 -0.197863117356 -677.848059222231 0.009597495058 -677.937551975451 -0.089492753220 -677.971258189221 -0.033706213770 -677.972064777052 -0.000806587831 -677.972374902407 -0.000310125355 -677.972412730613 -0.000037828206 -677.972415480923 -0.000002750310 -677.972415645253 -0.000000164330 -677.972415668498 -0.000000023245 -677.972415671407 -0.000000002909 -677.972415671907 -0.000000000500 -677.972415671944 -0.000000000037 -677.972415671935 0.000000000010 -677.972415672 16 6.570320734191e+02 -3.530268223511e+03 1.216073581818e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=154626574. IVT= 124930 IEndB= 124930 NGot= 939524096 MDV= 788167031 LenX= 788167031 LenY= 788131994 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 939523626 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=154510149. 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 86 vectors produced by pass 0 Test12= 8.53D-15 1.15D-09 XBig12= 4.10D+02 1.52D+01. AX will form 86 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 8.53D-15 1.15D-09 XBig12= 1.63D+02 3.38D+00. 84 vectors produced by pass 2 Test12= 8.53D-15 1.15D-09 XBig12= 6.19D-01 1.11D-01. 84 vectors produced by pass 3 Test12= 8.53D-15 1.15D-09 XBig12= 2.95D-04 2.17D-03. 65 vectors produced by pass 4 Test12= 8.53D-15 1.15D-09 XBig12= 6.05D-08 3.20D-05. 6 vectors produced by pass 5 Test12= 8.53D-15 1.15D-09 XBig12= 6.92D-12 2.71D-07. 3 vectors produced by pass 6 Test12= 8.53D-15 1.15D-09 XBig12= 1.42D-15 2.95D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 412 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 169.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 209.339 -7.289 156.421 23.969 -20.584 141.249 344.586 -17.311 288.083 53.350 -69.246 276.969 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1525.400S Sun Feb 4 22:56:47 2018 -18.81294 -18.81079 -18.76167 -10.03205 -9.99128 -9.98477 -9.97722 -9.97276 -9.96422 -9.92846 -9.92627 -9.92288 -9.92211 -9.91731 -1.01251 -0.98697 -0.93472 -0.79812 -0.79241 -0.74785 -0.71799 -0.69685 -0.69512 -0.66089 -0.64271 -0.58604 -0.57044 -0.54711 -0.51591 -0.49978 -0.47814 -0.45598 -0.44806 -0.43353 -0.42759 -0.41643 -0.40727 -0.39778 -0.39688 -0.39180 -0.38137 -0.37307 -0.36612 -0.35301 -0.34602 -0.33253 -0.32573 -0.31370 -0.29335 -0.28998 -0.26620 -0.26183 -0.25581 -0.25441 -0.25161 -0.24325 -0.23332 -0.21166 -0.09576 -0.08528 -0.05172 -0.04604 0.00428 0.01367 0.02581 0.03014 0.03799 0.04459 0.05211 0.05631 0.06729 0.08003 0.09214 0.10317 0.10658 0.11720 0.12628 0.13627 0.14456 0.15209 0.15660 0.16060 0.16521 0.17354 0.17607 0.18176 0.18469 0.19689 0.20656 0.20916 0.21897 0.23479 0.24835 0.25737 0.26957 0.28031 0.28250 0.28594 0.28929 0.31089 0.31491 0.32533 0.32884 0.33581 0.34286 0.34878 0.35578 0.35986 0.36955 0.37639 0.38123 0.38294 0.39083 0.40370 0.40485 0.40938 0.42633 0.42708 0.43367 0.44731 0.45232 0.45659 0.46777 0.48134 0.48851 0.49315 0.50806 0.51714 0.52952 0.56299 0.57464 0.61418 0.62593 0.65191 0.68081 0.70128 0.71948 0.74616 0.76619 0.77851 0.79989 0.84236 0.85160 0.87007 0.88752 0.90957 0.92916 0.94051 0.95961 0.98616 0.98976 1.03137 1.03416 1.04180 1.05470 1.07237 1.08231 1.11959 1.12537 1.13879 1.17947 1.18886 1.23957 1.24777 1.28487 1.34965 1.46703 1.66835 1.75790 1.76617 5.67417 7.08813 22.25947 22.43030 22.47097 22.49874 22.54744 22.55988 22.56405 22.58599 22.65434 22.70755 22.76880 41.51160 41.53893 41.55539 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 Br Br O O O C C C C C C C C C C C H H H H H H H H H H H H 0.000440 -0.011962 -0.291559 -0.255536 -0.254845 -0.466700 -0.182246 0.217763 -0.637371 0.209211 -0.324001 -0.326442 0.333834 -0.345770 -0.340909 -0.537297 0.317101 0.266344 0.261440 0.308081 0.320014 0.271655 0.262471 0.258106 0.245269 0.226232 0.226337 0.250338 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 15 16 Br Br O O O C C C C C C C C C C C 0.000440 -0.011962 -0.291559 -0.255536 -0.254845 -0.149599 0.345538 0.217763 -0.009276 0.209211 -0.052345 -0.063971 0.333834 -0.087664 -0.095640 0.165610 0.00000 -7.16853771e-01 5.52235890e-01 -1.26574205e+00 2.09339071e+02 -7.28932533e+00 1.56421103e+02 2.39693717e+01 -2.05842507e+01 1.41248685e+02 -5.8405 -2.5243 -0.0004 -0.0003 0.0002 3.8191 11.8518 16.6242 41.7530 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.0024 16.4163 41.7447 51.6426 72.2904 88.2136 121.6515 147.8802 152.9806 171.0335 185.7253 221.8299 234.7153 268.4684 292.9897 309.1999 326.7445 417.4308 444.0239 469.4356 506.5947 510.1748 554.6054 596.5988 620.9740 631.4287 676.6565 752.6563 755.4330 809.2313 821.4914 853.8812 869.8212 889.5797 942.8453 968.4890 981.0793 990.6656 996.7573 1010.2224 1051.4518 1110.8762 1115.1547 1125.2270 1137.5026 1155.4409 1173.8397 1176.0936 1222.1544 1237.2021 1244.4985 1252.0542 1299.8234 1344.9947 1363.1843 1380.7054 1431.0558 1435.9397 1438.8537 1453.8258 1468.8636 1471.3096 1498.2427 1571.8794 1620.7435 1624.5640 2968.2397 3006.5076 3060.0154 3079.9131 3086.6605 3091.0634 3132.3844 3155.3465 3157.0030 3175.0280 3178.7884 3180.8744 5.3402 16.5917 8.4515 5.9982 5.2845 5.9948 6.1129 4.4128 4.0981 12.9516 5.0017 1.4651 2.3092 4.5305 6.1966 4.7180 2.7176 2.9678 5.7119 3.9730 2.9533 4.5923 5.0693 5.7454 4.4358 6.1217 4.2358 5.5849 4.6237 4.7430 1.3152 1.6288 3.7888 1.9444 2.2624 1.3709 7.6175 1.3545 3.0684 1.9004 4.0045 1.2597 1.3436 1.5874 1.3773 1.3160 1.2374 1.2523 1.1518 2.7730 1.5834 2.2036 1.2802 1.6968 1.3780 5.3802 4.2687 1.1754 1.1046 1.0752 1.0499 1.0789 2.5198 7.8663 6.4517 10.8805 1.0326 1.0599 1.1044 1.1015 1.0620 1.0822 1.1000 1.0885 1.0878 1.0965 1.0974 1.1123 0.0003 0.0026 0.0087 0.0094 0.0163 0.0275 0.0533 0.0569 0.0565 0.2232 0.1016 0.0425 0.0750 0.1924 0.3134 0.2658 0.1709 0.3047 0.6635 0.5158 0.4466 0.7042 0.9187 1.2049 1.0078 1.4380 1.1427 1.8641 1.5546 1.8300 0.5229 0.6997 1.6889 0.9066 1.1849 0.7576 4.3198 0.7832 1.7961 1.1427 2.6084 0.9159 0.9844 1.1842 1.0500 1.0351 1.0046 1.0206 1.0137 2.5008 1.4449 2.0353 1.2743 1.8085 1.5087 6.0430 5.1506 1.4279 1.3474 1.3390 1.3346 1.3760 3.3326 11.4514 9.9851 16.9189 5.3604 5.6447 6.0927 6.1559 5.9614 6.0921 6.3589 6.3852 6.3877 6.5124 6.5331 6.6305 1.8595 0.1599 0.8932 0.3708 0.2778 0.5200 2.3956 4.9657 3.4883 1.4117 4.0225 1.2059 7.3682 18.6916 1.2815 4.3224 9.3755 0.0617 1.9620 1.2903 3.7754 63.1755 30.7749 20.7691 14.1860 4.6956 26.6126 6.4503 13.6067 2.9702 9.2320 55.1531 1.7054 21.7617 9.8550 0.5233 78.2940 0.6901 52.2482 18.0625 363.0265 0.1745 5.1430 40.9732 15.6776 8.5953 109.4771 92.4231 21.8942 55.8660 217.7307 288.7541 0.1493 3.6181 12.7679 3.5068 25.3647 8.1117 11.7305 24.1712 14.8384 43.8502 71.8257 57.0064 137.9503 305.1169 61.4547 15.6481 41.7542 7.3662 2.8628 4.8412 22.1562 0.3690 5.6217 7.8391 4.4578 1.0842 35 35 8 8 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.02 0.03 -0.07 -0.04 -0.01 0.08 -0.01 0.08 0.02 0.01 -0.02 0.00 0.04 -0.20 -0.09 0.00 0.04 -0.01 0.00 0.08 0.01 0.01 -0.05 -0.02 -0.01 -0.01 0.02 0.02 -0.07 -0.04 0.04 -0.21 -0.10 -0.02 0.13 0.06 0.01 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