Gaussian 09 GINC-KIMIK2033 CBGUSER 000242453 EM64L-G09RevD.01 17-Jan-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 251.86029999999994 0 1 AuxInfo=1/0/N:9,8,7,5,6,2,1,4,3/CRV:1.3,2.3,3.3,5.3,8.1,9.1/rA:11BrBrO1O1CC3C3C3C3HH/rB:;;;s1;s3s5;s4s5;s2s6;s7s8;s5;s9;/rC:;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18861.inp" -scrdir="/scratch/" chk=000242453.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 000242453 1 2 3 4 5 6 7 8 9 10 11 79 79 16 16 12 12 12 12 12 1 1 78.9183361 78.9183361 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 3 3 0 0 0 0 0 0 0 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 1 2 3 4 5 5 5 6 7 8 9 5 8 6 7 6 7 10 8 9 9 11 1.9301 1.8599 1.192 1.1947 1.5347 1.5385 1.115 1.5208 1.5083 1.3377 1.083 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 1 6 6 7 3 3 5 4 4 5 2 2 6 7 7 8 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 6 7 10 7 10 10 5 8 8 5 9 9 6 9 9 8 11 11 110.1507 110.1675 107.9551 105.3215 111.6437 111.6108 127.3414 127.2426 105.4032 126.4061 127.2589 106.3218 119.6511 128.4979 111.8506 110.968 120.2008 128.8311 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 7 7 10 10 1 1 6 6 10 10 3 3 5 5 4 4 5 5 2 2 6 6 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 3 8 3 8 3 8 4 9 4 9 4 9 2 9 2 9 8 11 8 11 7 11 7 11 -65.9499 115.2904 175.2789 -3.4807 53.9767 -124.783 66.0329 -115.2176 -175.2071 3.5424 -53.8834 124.8661 3.2884 -176.5081 -177.9503 2.2532 176.4149 -3.5771 -2.3206 177.6874 -179.7345 0.2567 0.0395 -179.9693 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 63 100 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 11 11 11 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1596 NPrTT= 7915 LenC2= 1569 LenP2D= 6054. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 96 RedAO= T EigKep= 1.52D-03 NBF= 96 NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 63 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00234 0.00844 0.01680 0.02074 0.02580 0.03269 0.05496 0.06950 0.09652 0.14305 0.15032 0.17496 0.20764 0.23278 0.23590 0.24337 0.24922 0.25073 0.28143 0.28533 0.28889 0.30624 0.32294 0.35934 0.54194 0.77554 1.08444 RFO step: Lambda=-1.76682369D-06. 1 2 3 0.00219344 0.00000287 0.00000000 0.00000301 0.00000096 0.00000096 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 3.80942 3.61179 2.35589 2.36867 2.91563 2.91200 2.08143 2.85085 2.82000 2.59201 2.06252 1.92536 1.93450 1.82966 1.82891 1.96940 1.97832 2.22083 2.21448 1.84768 2.21062 2.19852 1.87388 2.11128 2.22453 1.94720 1.92454 2.13407 2.22442 -1.14291 2.01877 3.05732 -0.06419 0.89699 -2.22451 1.14728 -2.01297 -3.05910 0.06384 -0.90449 2.21844 0.04510 -3.07785 -3.11648 0.04375 3.08322 -0.04065 -0.03987 3.11944 -3.12415 -0.00143 -0.00268 3.12003 0.00026 0.00035 0.00027 0.00007 0.00018 0.00035 -0.00012 0.00038 0.00015 0.00019 0.00016 -0.00011 -0.00010 0.00005 0.00003 0.00002 0.00010 0.00003 0.00003 -0.00006 0.00004 -0.00004 0.00000 -0.00004 0.00001 0.00003 0.00000 0.00000 0.00000 -0.00011 -0.00002 0.00005 0.00014 -0.00011 -0.00001 0.00015 0.00002 -0.00001 -0.00014 0.00010 -0.00003 0.00005 0.00000 -0.00004 -0.00009 -0.00003 -0.00006 0.00010 0.00006 -0.00006 -0.00002 0.00000 0.00003 -0.00004 0.00028 0.00007 0.00004 0.00009 0.00019 0.00002 0.00009 0.00004 -0.00008 0.00002 0.00028 0.00026 -0.00008 -0.00001 -0.00021 -0.00022 0.00010 -0.00006 -0.00004 0.00006 -0.00010 0.00004 -0.00025 0.00014 0.00013 -0.00003 -0.00014 0.00018 0.00159 0.00156 0.00114 0.00111 0.00154 0.00151 -0.00121 -0.00151 -0.00075 -0.00105 -0.00114 -0.00144 -0.00030 -0.00085 -0.00027 -0.00082 0.00029 0.00008 0.00059 0.00038 -0.00044 -0.00022 0.00015 0.00037 0.00149 0.00066 -0.00001 -0.00007 0.00026 0.00051 -0.00040 0.00080 0.00029 0.00049 0.00031 -0.00185 -0.00170 0.00049 0.00010 0.00115 0.00163 -0.00019 0.00022 -0.00008 -0.00005 0.00013 -0.00013 0.00050 -0.00031 -0.00019 0.00015 0.00033 -0.00049 -0.00710 -0.00457 -0.00420 -0.00168 -0.00698 -0.00445 0.00773 0.00477 0.00473 0.00177 0.00721 0.00425 0.00367 0.00354 0.00115 0.00103 -0.00415 -0.00380 -0.00122 -0.00087 -0.00002 -0.00039 0.00012 -0.00024 0.00145 0.00094 0.00007 -0.00003 0.00035 0.00070 -0.00037 0.00089 0.00033 0.00040 0.00033 -0.00157 -0.00144 0.00041 0.00010 0.00094 0.00141 -0.00009 0.00016 -0.00012 0.00001 0.00002 -0.00009 0.00025 -0.00018 -0.00006 0.00012 0.00019 -0.00031 -0.00550 -0.00301 -0.00306 -0.00057 -0.00544 -0.00294 0.00652 0.00326 0.00399 0.00073 0.00607 0.00281 0.00336 0.00269 0.00088 0.00021 -0.00386 -0.00372 -0.00063 -0.00049 -0.00046 -0.00060 0.00027 0.00013 3.81086 3.61273 2.35596 2.36864 2.91599 2.91269 2.08106 2.85173 2.82033 2.59241 2.06285 1.92379 1.93306 1.83006 1.82900 1.97034 1.97973 2.22074 2.21464 1.84756 2.21062 2.19854 1.87379 2.11152 2.22436 1.94714 1.92466 2.13426 2.22411 -1.14841 2.01576 3.05426 -0.06475 0.89156 -2.22745 1.15380 -2.00971 -3.05511 0.06456 -0.89842 2.22125 0.04847 -3.07516 -3.11560 0.04396 3.07936 -0.04437 -0.04051 3.11895 -3.12461 -0.00203 -0.00242 3.12016 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000375 0.000126 0.007639 0.002194 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.479644e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 1 2 3 4 5 5 5 6 7 8 9 5 8 6 7 6 7 10 8 9 9 11 2.0159 1.9113 1.2467 1.2534 1.5429 1.541 1.1014 1.5086 1.4923 1.3716 1.0914 -DE/DX = 0.0003|-DE/DX = 0.0004|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0004|-DE/DX = -0.0001|-DE/DX = 0.0004|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 1 1 1 6 6 7 3 3 5 4 4 5 2 2 6 7 7 8 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 6 7 10 7 10 10 5 8 8 5 9 9 6 9 9 8 11 11 110.315 110.8385 104.8316 104.7886 112.8384 113.3495 127.2444 126.8803 105.8643 126.6589 125.9661 107.3656 120.9673 127.4564 111.5663 110.2681 122.2731 127.4498 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 1 1 7 7 10 10 1 1 6 6 10 10 3 3 5 5 4 4 5 5 2 2 6 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 3 8 3 8 3 8 4 9 4 9 4 9 2 9 2 9 8 11 8 11 7 11 7 -65.4839 115.6669 175.1716 -3.6777 51.394 -127.4552 65.7343 -115.3348 -175.2733 3.6576 -51.8235 127.1073 2.5842 -176.348 -178.561 2.5067 176.6557 -2.3288 -2.2846 178.7309 -179.0004 -0.0819 -0.1538 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 251.86029999999994 AuxInfo=1/0/N:9,8,7,5,6,2,1,4,3/CRV:1.3,2.3,3.3,5.3,8.1,9.1/rA:11BrBrO1O1CC3C3C3C3HH/rB:;;;s1;s3s5;s4s5;s2s6;s7s8;s5;s9;/rC:;;;;;;;;;;; 0.000000 5.402256 0.000000 3.365027 3.232695 0.000000 3.358182 5.264493 4.736013 0.000000 1.930096 4.206628 2.448546 2.444624 0.000000 2.849829 2.927525 1.191966 3.604303 1.534724 0.000000 2.853051 4.173070 3.605680 1.194700 1.538527 2.443414 0.000000 3.805404 1.859866 2.434667 3.490080 2.430632 1.520773 2.346965 0.000000 3.810241 2.888905 3.507329 2.425719 2.438502 2.369886 1.508289 1.337662 0.000000 2.509026 4.938498 2.817847 2.808959 1.114966 2.204721 2.207663 3.237161 3.242938 0.000000 4.716242 3.232918 4.531544 2.777029 3.463445 3.428754 2.256368 2.186082 1.082997 4.219131 0.000000 1.6341169 0.3908039 0.3375937 -9.98878 -9.96772 -1.04173 -1.03207 -0.85243 -0.81011 -0.76889 -0.67830 -0.62600 -0.54653 -0.52491 -0.47699 -0.46617 -0.42536 -0.42470 -0.41106 -0.40578 -0.40039 -0.37705 -0.34186 -0.29649 -0.28194 -0.27678 -0.27534 -0.25740 -0.23636 -0.15308 -0.11363 -0.05609 -0.02142 -0.00877 0.03132 0.03331 0.04130 0.04692 0.05599 0.06209 0.10011 0.11328 0.13331 0.14502 0.15434 0.20292 0.21374 0.24979 0.26606 0.29637 0.30368 0.32064 0.32640 0.33810 0.35942 0.36343 0.37528 0.38748 0.39590 0.40829 0.41719 0.43175 0.44543 0.44579 0.47581 0.48642 0.50777 0.53909 0.55540 0.57884 0.63095 0.73354 0.73854 0.75156 0.76970 0.81783 0.86812 0.88020 0.90806 0.94107 0.95956 1.20210 1.24256 1.60625 1.67158 6.73312 8.03992 22.26997 22.43611 22.46642 22.58433 22.64967 41.49048 41.51512 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 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 -18.81143 -18.80309 -10.04230 -10.03508 -10.00842 -9.98878 -9.96772 -1.04173 -1.03207 -0.85243 -0.81011 -0.76889 -0.67830 -0.62600 -0.54653 -0.52491 -0.47699 -0.46617 -0.42536 -0.42470 -0.41106 -0.40578 -0.40039 -0.37705 -0.34186 -0.29649 -0.28194 -0.27678 -0.27534 -0.25740 -0.23636 -0.15308 -0.11363 -0.05609 -0.02142 -0.00877 0.03132 0.03331 0.04130 0.04692 0.05599 0.06209 0.10011 0.11328 0.13331 0.14502 0.15434 0.20292 0.21374 0.24979 0.26606 0.29637 0.30368 0.32064 0.32640 0.33810 0.35942 0.36343 0.37528 0.38748 0.39590 0.40829 0.41719 0.43175 0.44543 0.44579 0.47581 0.48642 0.50777 0.53909 0.55540 0.57884 0.63095 0.73354 0.73854 0.75156 0.76970 0.81783 0.86812 0.88020 0.90806 0.94107 0.95956 1.20210 1.24256 1.60625 1.67158 6.73312 8.03992 22.26997 22.43611 22.46642 22.58433 22.64967 41.49048 41.51512 0.00008 0.00009 -0.00046 -0.00045 -0.00019 0.00016 -0.00020 0.01194 0.00923 0.11058 -0.31689 0.36729 0.31530 0.06469 0.09938 -0.02063 0.02261 -0.12327 -0.03614 0.04519 0.04622 -0.03142 0.00487 -0.07970 -0.01109 0.00478 0.00185 0.00145 0.00322 0.00427 0.00031 -0.00769 -0.13355 0.00136 -0.13022 0.00355 0.02580 0.01159 -0.03442 -0.02677 0.01823 -0.04452 -0.00494 0.01939 -0.05598 0.01249 -0.05686 -0.03744 0.03855 -0.03230 0.04054 0.05229 -0.03132 -0.02105 -0.03891 0.01937 -0.08948 0.00580 -0.09729 -0.02243 -0.05274 -0.06097 -0.02489 0.02621 -0.00027 -0.00145 -0.02380 -0.02897 -0.04545 0.07010 -0.06046 -0.02033 0.01059 -0.03257 0.01339 0.01413 -0.03036 -0.10944 0.02430 -0.00855 -0.05515 -0.04846 0.00438 0.01468 0.00666 0.04258 0.00163 -2.16533 0.62113 0.05835 0.01232 0.01443 -0.04972 -0.00470 -0.01470 0.00102 -0.00010 -0.00014 0.00125 0.00127 0.00049 0.00169 0.00057 -0.00159 -0.00049 0.04947 -0.18179 0.23448 0.23840 0.05254 0.09379 -0.02108 0.02910 -0.14222 -0.03446 0.04705 0.05900 -0.04234 0.00760 -0.11933 -0.03860 0.01993 0.01118 0.01616 0.02647 0.00502 0.00245 -0.01996 -0.38159 0.01364 -0.38523 0.00717 0.09155 -0.00054 -0.06656 -0.04569 0.09649 -0.29708 -0.03734 0.06297 -0.20972 -0.03715 -0.17186 -0.31624 0.39296 -0.14702 -0.00540 0.18391 -0.15849 -0.12286 -0.27537 -0.22064 -0.11625 0.25522 -1.27888 -0.10916 -0.21429 -0.15346 0.00522 -0.01824 0.27633 0.05085 -0.36370 0.28504 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4.822769 3.263200 4.596204 2.812983 3.486338 3.443421 2.271006 2.212065 1.091439 4.258660 0.000000 1.5619472 0.3733299 0.3225417 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= 96 96 96 96 96 MxSgAt= 11 MxSgA2= 11. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 11 11 11 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 11 11 11 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 11 11 11 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 11 11 11 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 11 11 11 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 11 11 11 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 11 11 11 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1596 NPrTT= 7915 LenC2= 1567 LenP2D= 6024. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 96 RedAO= T EigKep= 1.61D-03 NBF= 96 NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96 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= 96 96 96 96 96 MxSgAt= 11 MxSgA2= 11. 1 Closed 1 1 1 -368.286997923034 -368.014447714710 0.272550208324 -368.284275878690 -0.269828163980 -368.444817145323 -0.160541266634 -368.443956068278 0.000861077045 -368.460512330825 -0.016556262547 -368.460707546660 -0.000195215835 -368.460759433133 -0.000051886473 -368.460762111664 -0.000002678531 -368.460762705177 -0.000000593514 -368.460762737289 -0.000000032112 -368.460762738257 -0.000000000967 -368.460762738321 -0.000000000064 -368.460762738322 -0.000000000001 -368.460762738328 -0.000000000006 -368.460762738 15 3.497997132325e+02 -1.576820410307e+03 4.958419341890e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=11808112. IVT= 47372 IEndB= 47372 NGot= 939524096 MDV= 928635229 LenX= 928635229 LenY= 928625572 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= 4656 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -5.32607668e-01 6.92508216e-01 -9.23398419e-02 1 2 3 4 5 6 7 8 9 10 11 35 35 8 8 6 6 6 6 6 1 1 0.014772774 -0.016607294 0.017592657 -0.023226727 0.002934126 0.004053080 -0.044775152 -0.072265919 -0.013616265 0.075569971 0.046490310 -0.005283310 -0.003431075 0.007154198 -0.023716132 0.038609155 0.070371413 0.011342845 -0.077501369 -0.040036392 0.004407797 -0.003159557 -0.023318897 -0.004075735 0.027879800 0.018175356 0.000684668 -0.002015382 0.000902813 0.007357093 -0.002722438 0.006200286 0.001253302 0.077501369 0.031762034 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -368.474152021790 -368.474370873735 -0.000218851944 -368.474370898468 -0.000000024733 -368.474370332029 0.000000566439 -368.474374144579 -0.000003812550 -368.474374432232 -0.000000287652 -368.474374434043 -0.000000001811 -368.474374434399 -0.000000000356 -368.474374434430 -0.000000000031 -368.474374434436 -0.000000000005 -368.474374434 10 3.492017897668e+02 -1.563127227228e+03 4.893941269889e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=11808112. IVT= 47372 IEndB= 47372 NGot= 939524096 MDV= 928635229 LenX= 928635229 LenY= 928625572 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= 4656 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 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 -18.813483 -18.804913 -10.048496 -10.040624 -10.021286 -10.000904 -9.980124 -1.011126 -0.999321 -0.849439 -0.800785 -0.765078 -0.683656 -0.637430 -0.549711 -0.523494 -0.476758 -0.459943 -0.421756 -0.421577 -0.409629 -0.398001 -0.390592 -0.369943 -0.333397 -0.295883 -0.280247 -0.278053 -0.274383 -0.260190 -0.241260 -0.168474 -0.134372 -0.076591 -0.032981 -0.021282 0.030650 0.032240 0.038143 0.046825 0.053406 0.056161 0.093042 0.108771 0.123629 0.136749 0.151243 0.194196 0.210961 0.243361 0.261840 0.294789 0.301374 0.317287 0.322581 0.330398 0.349675 0.359349 0.374073 0.381570 0.392749 0.413347 0.415073 0.435101 0.441206 0.447548 0.448012 0.469639 0.478707 0.490335 0.549382 0.587780 0.615765 0.732101 0.738142 0.748454 0.770768 0.793256 0.834560 0.862777 0.896390 0.945190 0.949712 1.196488 1.233134 1.605622 1.677156 6.431693 7.754979 22.250629 22.415012 22.461305 22.569563 22.626229 41.483671 41.513438 29.116274 29.116676 15.955891 15.956518 15.955992 15.956255 15.953656 2.647146 2.666084 1.413433 0.804453 0.801276 1.387239 1.791875 1.382509 1.545647 1.403291 1.110406 1.491051 1.801925 1.742406 2.173207 1.689007 1.098509 1.482889 0.904856 1.184681 1.195395 0.937697 1.690962 2.243689 1.901356 1.620231 1.536198 1.654368 1.839438 0.317410 0.374299 0.352209 0.279373 0.451792 0.438668 1.283359 1.502924 2.073868 1.552724 1.364035 1.731021 1.365032 1.603072 1.462798 1.728497 1.656382 1.719797 1.536474 1.563739 1.857958 1.646997 1.256937 1.462651 1.614710 1.171315 1.548985 1.372545 1.831991 1.501436 2.286768 1.939649 2.980692 2.009182 2.112860 1.739678 2.123733 2.573195 2.543065 2.358916 2.453529 2.616753 3.048825 2.706021 2.819744 3.040444 2.888337 2.659672 2.717334 5.128722 5.202087 3.142521 3.434067 57.395927 57.410511 57.397230 57.371664 57.385537 105.843726 105.841889 3.492017897668D+02 PT387.900S 2018-01-17T09:37:11.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 Br Br O O C C C C C H H 0.121131 0.138327 -0.079375 -0.101013 -0.720840 0.289907 0.192172 -0.280256 -0.209131 0.350187 0.298890 0.00000 -10.00090 -9.98012 -1.01113 -0.99932 -0.84944 -0.80078 -0.76508 -0.68366 -0.63743 -0.54971 -0.52349 -0.47676 -0.45994 -0.42176 -0.42158 -0.40963 -0.39800 -0.39059 -0.36994 -0.33340 -0.29588 -0.28025 -0.27805 -0.27438 -0.26019 -0.24126 -0.16847 -0.13437 -0.07659 -0.03298 -0.02128 0.03065 0.03224 0.03814 0.04682 0.05341 0.05616 0.09304 0.10877 0.12363 0.13675 0.15124 0.19420 0.21096 0.24336 0.26184 0.29479 0.30137 0.31729 0.32258 0.33040 0.34967 0.35935 0.37407 0.38157 0.39275 0.41335 0.41507 0.43510 0.44121 0.44755 0.44801 0.46964 0.47871 0.49033 0.54938 0.58778 0.61576 0.73210 0.73814 0.74845 0.77077 0.79326 0.83456 0.86278 0.89639 0.94519 0.94971 1.19649 1.23313 1.60562 1.67716 6.43169 7.75498 22.25063 22.41501 22.46130 22.56956 22.62623 41.48367 41.51344 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 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 -18.81348 -18.80491 -10.04850 -10.04062 -10.02129 -10.00090 -9.98012 -1.01113 -0.99932 -0.84944 -0.80078 -0.76508 -0.68366 -0.63743 -0.54971 -0.52349 -0.47676 -0.45994 -0.42176 -0.42158 -0.40963 -0.39800 -0.39059 -0.36994 -0.33340 -0.29588 -0.28025 -0.27805 -0.27438 -0.26019 -0.24126 -0.16847 -0.13437 -0.07659 -0.03298 -0.02128 0.03065 0.03224 0.03814 0.04682 0.05341 0.05616 0.09304 0.10877 0.12363 0.13675 0.15124 0.19420 0.21096 0.24336 0.26184 0.29479 0.30137 0.31729 0.32258 0.33040 0.34967 0.35935 0.37407 0.38157 0.39275 0.41335 0.41507 0.43510 0.44121 0.44755 0.44801 0.46964 0.47871 0.49033 0.54938 0.58778 0.61576 0.73210 0.73814 0.74845 0.77077 0.79326 0.83456 0.86278 0.89639 0.94519 0.94971 1.19649 1.23313 1.60562 1.67716 6.43169 7.75498 22.25063 22.41501 22.46130 22.56956 22.62623 41.48367 41.51344 0.00007 0.00008 -0.00043 -0.00042 -0.00019 0.00017 -0.00020 0.01215 0.00927 0.08652 -0.25628 0.42668 0.31558 0.06331 0.09430 -0.01652 0.00312 -0.10632 0.00063 -0.06319 -0.04163 0.00162 0.02384 -0.07155 -0.01160 0.00276 -0.00085 0.00332 -0.00051 0.00392 0.00024 0.00727 -0.12409 0.00301 -0.11918 -0.00884 0.01434 0.01322 -0.03503 -0.02688 0.01415 -0.01151 -0.00630 0.01622 -0.05072 -0.00363 0.05087 0.02165 0.04319 -0.03159 0.03980 -0.06222 -0.01914 -0.01254 0.03810 0.03798 0.02235 -0.05619 -0.12594 -0.03845 -0.02477 -0.05512 -0.02515 0.02763 -0.01045 0.00108 0.00730 -0.02313 0.00101 -0.05757 -0.09131 0.00314 0.01954 -0.03220 -0.00282 -0.02641 -0.01782 -0.10980 0.01825 -0.01245 -0.05213 -0.03730 0.01814 0.01168 0.00822 0.03438 0.00134 -2.15757 0.49926 0.05424 0.00835 0.01175 -0.04366 -0.00395 -0.01164 -0.00087 -0.00006 -0.00009 0.00112 0.00116 0.00045 0.00130 0.00054 -0.00003 0.00065 0.03714 -0.14806 0.27002 0.23324 0.04999 0.08733 -0.01684 0.00599 -0.12432 -0.00388 -0.06788 -0.05553 0.00378 0.03366 -0.10468 -0.03680 0.01317 -0.00212 0.03069 -0.00020 0.00664 0.00263 0.01724 -0.31983 0.01645 -0.34049 -0.02418 0.05763 0.00956 -0.07329 -0.05693 0.13550 -0.11666 -0.04346 0.03555 -0.15679 0.05507 0.16696 0.15080 0.41859 -0.19503 0.01870 -0.22024 -0.12648 -0.05081 0.33495 0.01423 0.16413 0.17679 -1.08745 -0.14379 -0.07314 -0.01746 -0.01799 -0.00045 0.08827 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-0.19484 -1.15801 -0.36824 -1.61387 -0.61901 -4.62568 -0.41154 -0.51213 -0.06454 -1.07251 -0.13753 -0.04607 0.09105 0.04784 0.07493 -0.06231 0.05083 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 H 1S 2S 11 H 1S 2S 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|11 H 1S|2S 1.21785 0.77468 1.25528 1.22649 1.15048 0.44308 0.42157 0.34856 0.02153 0.02234 0.02053 1.21752 0.79955 0.92923 1.39102 1.32724 0.15465 0.49756 0.49802 0.00977 0.02395 0.01332 1.13259 0.85903 0.98762 0.86177 1.27073 1.12294 0.95631 0.35618 0.24914 0.32238 1.13259 0.85906 0.98613 0.86028 1.12543 1.26092 0.96311 0.25706 0.36473 0.33484 1.17444 0.81398 0.71830 0.84734 0.85265 0.85381 0.87267 0.12643 0.13015 0.28744 1.17464 0.81391 0.79598 0.30581 0.89098 0.86783 0.70559 -0.02309 0.04054 0.13172 1.17463 0.81399 0.79541 0.31719 0.87568 0.88465 0.70913 0.05028 0.01622 0.15030 1.17464 0.81389 0.76106 0.66529 0.81622 0.92269 0.76518 -0.05608 0.13344 0.25813 1.17448 0.81401 0.76780 0.53801 0.88883 0.95981 0.73582 -0.01398 0.14878 0.19046 0.49966 0.14595 0.50395 0.19628 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 Br Br O O C C C C C H H 0.097603 0.138174 -0.118703 -0.144153 -0.677202 0.296087 0.212514 -0.254467 -0.204017 0.354391 0.299773 0.00000 -6.03371927e-01 7.39826446e-01 -7.46386299e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.5336 1.8805 -0.1897 2.4339 -75.1636 -73.3273 -66.6885 -8.7333 -1.4953 0.3780 -3.4371 -1.6009 5.0380 -8.7333 -1.4953 0.3780 -4.4757 43.3197 -37.4481 9.2388 3.0983 -4.1539 15.2261 5.3519 -3.4465 1.0279 -1513.9978 -750.3327 -195.9622 93.8321 -15.7740 117.5922 24.6211 -5.5054 28.7826 -409.1920 -284.4111 -150.5345 7.3071 2.7287 41.4966 0 -368.4743744 9.99E-9 2.502E-4 -2.5554057,-1.1901997,3.7456054,-6.4929687,-1.1116874,0.2810196 C01 [X(C5H2Br2O2)] -0.6033719 0.7398264 -0.0746386 @ 0.000074671 -0.000094385 0.000247997 -0.000340698 0.000011139 0.000099558 -0.000145544 -0.000196586 -0.000151803 0.000006662 0.000099005 -0.000167993 -0.000009817 -0.000011309 -0.000971329 0.000109033 -0.000312962 0.000372489 0.000240323 0.000101671 0.000584309 0.000107384 0.000228226 -0.000109460 0.000003939 0.000070684 -0.000098613 -0.000023577 -0.000049565 0.000145756 -0.000022375 0.000154081 0.000049088 251.86029999999994 AuxInfo=1/0/N:9,8,7,5,6,2,1,4,3/CRV:1.3,2.3,3.3,5.3,8.1,9.1/rA:11BrBrO1O1CC3C3C3C3HH/rB:;;;s1;s3s5;s4s5;s2s6;s7s8;s5;s9;/rC:;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000242453 EM64L-G09RevD.01 17-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 27 C1[X(C5H2Br2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 251.86029999999994 0 1 AuxInfo=1/0/N:9,8,7,5,6,2,1,4,3/CRV:1.3,2.3,3.3,5.3,8.1,9.1/rA:11BrBrO1O1CC3C3C3C3HH/rB:;;;s1;s3s5;s4s5;s2s6;s7s8;s5;s9;/rC:;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18121.inp" -scrdir="/scratch/" chk=000242453-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 000242453 1 2 3 4 5 6 7 8 9 10 11 79 79 16 16 12 12 12 12 12 1 1 78.9183361 78.9183361 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 3 3 0 0 0 0 0 0 0 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000958 0.000250 0.009894 0.003866 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.641038e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 356.0569054646 96 214 96 31 31 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 11 11 11 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 251.86029999999994 AuxInfo=1/0/N:9,8,7,5,6,2,1,4,3/CRV:1.3,2.3,3.3,5.3,8.1,9.1/rA:11BrBrO1O1CC3C3C3C3HH/rB:;;;s1;s3s5;s4s5;s2s6;s7s8;s5;s9;/rC:;;;;;;;;;;; 0.000000 5.538633 0.000000 3.461991 3.303661 0.000000 3.470178 5.359113 4.848731 0.000000 2.015858 4.271031 2.502595 2.500422 0.000000 2.933226 2.982639 1.246684 3.664100 1.542887 0.000000 2.940804 4.221012 3.659459 1.253447 1.540962 2.443114 0.000000 3.886641 1.911279 2.467298 3.549713 2.434940 1.508605 2.350827 0.000000 3.896549 2.953477 3.575409 2.448494 2.444204 2.382958 1.492277 1.371633 0.000000 2.532508 5.017666 2.860646 2.864807 1.101445 2.216501 2.221068 3.256617 3.264880 0.000000 4.822770 3.263199 4.596204 2.812984 3.486339 3.443421 2.271006 2.212065 1.091439 4.258660 0.000000 C5H2Br2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 251.86029999999994 AuxInfo=1/0/N:9,8,7,5,6,2,1,4,3/CRV:1.3,2.3,3.3,5.3,8.1,9.1/rA:11BrBrO1O1CC3C3C3C3HH/rB:;;;s1;s3s5;s4s5;s2s6;s7s8;s5;s9;/rC:;;;;;;;;;;; 1.5619469 0.3733298 0.3225416 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= 1596 NPrTT= 7915 LenC2= 1567 LenP2D= 6024. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 96 RedAO= T EigKep= 1.61D-03 NBF= 96 NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96 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= 96 96 96 96 96 MxSgAt= 11 MxSgA2= 11. 1 Closed 1 1 1 -368.295168297406 -367.627138004683 0.668030292722 -368.091422174085 -0.464284169401 -368.413720264902 -0.322298090817 -368.409944785875 0.003775479027 -368.430115844772 -0.020171058896 -368.473680944599 -0.043565099828 -368.474127545412 -0.000446600813 -368.474348576167 -0.000221030755 -368.474351967710 -0.000003391543 -368.474352782988 -0.000000815277 -368.474352847310 -0.000000064322 -368.474352856430 -0.000000009120 -368.474352857223 -0.000000000794 -368.474352857274 -0.000000000051 -368.474352857271 0.000000000003 -368.474352857 16 3.492017828831e+02 -1.563127173974e+03 4.893941327689e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=11808264. IVT= 47524 IEndB= 47524 NGot= 939524096 MDV= 928635077 LenX= 928635077 LenY= 928625420 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= 4656 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 11. Will process 12 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523886 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=11776648. 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= 4656 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 36 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 33 vectors produced by pass 0 Test12= 5.60D-15 2.78D-09 XBig12= 3.34D+02 8.51D+00. AX will form 33 AO Fock derivatives at one time. 33 vectors produced by pass 1 Test12= 5.60D-15 2.78D-09 XBig12= 8.07D+01 1.79D+00. 33 vectors produced by pass 2 Test12= 5.60D-15 2.78D-09 XBig12= 5.99D-01 1.94D-01. 33 vectors produced by pass 3 Test12= 5.60D-15 2.78D-09 XBig12= 1.29D-03 4.72D-03. 33 vectors produced by pass 4 Test12= 5.60D-15 2.78D-09 XBig12= 4.85D-07 1.01D-04. 9 vectors produced by pass 5 Test12= 5.60D-15 2.78D-09 XBig12= 6.92D-11 9.08D-07. 3 vectors produced by pass 6 Test12= 5.60D-15 2.78D-09 XBig12= 2.68D-14 2.49D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 177 with 36 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 91.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 134.781 -14.706 91.846 0.204 -2.391 47.855 258.409 -79.568 243.019 7.141 -14.239 82.731 (Enter /mnt/data/applications/G09/g09/l716.exe) PT244.600S 2018-01-17T09:38:30.000+01:00 -18.81348 -18.80491 -10.04850 -10.04062 -10.02128 -10.00090 -9.98012 -1.01113 -0.99932 -0.84944 -0.80079 -0.76508 -0.68366 -0.63743 -0.54971 -0.52349 -0.47676 -0.45994 -0.42176 -0.42158 -0.40963 -0.39800 -0.39059 -0.36994 -0.33340 -0.29588 -0.28025 -0.27805 -0.27438 -0.26019 -0.24126 -0.16847 -0.13438 -0.07659 -0.03298 -0.02128 0.03065 0.03221 0.03816 0.04684 0.05342 0.05617 0.09305 0.10879 0.12364 0.13675 0.15125 0.19419 0.21097 0.24336 0.26185 0.29479 0.30135 0.31729 0.32259 0.33040 0.34967 0.35936 0.37410 0.38156 0.39275 0.41334 0.41503 0.43510 0.44120 0.44751 0.44800 0.46964 0.47870 0.49035 0.54938 0.58774 0.61574 0.73212 0.73813 0.74843 0.77076 0.79325 0.83455 0.86278 0.89640 0.94520 0.94973 1.19648 1.23313 1.60563 1.67715 6.43170 7.75497 22.25064 22.41502 22.46131 22.56957 22.62624 41.48367 41.51344 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 Br Br O O C C C C C H H 0.097606 0.138187 -0.118703 -0.144163 -0.677222 0.296070 0.212550 -0.254523 -0.203974 0.354402 0.299770 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 Br Br O O C C C C C 0.097606 0.138187 -0.118703 -0.144163 -0.322820 0.296070 0.212550 -0.254523 0.095796 0.00000 8.36927032e-01 4.63817860e-01 -3.70597512e-02 1.34781156e+02 -1.47062554e+01 9.18456911e+01 2.04373030e-01 -2.39083909e+00 4.78550971e+01 -12.7718 -5.4209 -2.2907 -0.0008 -0.0007 -0.0002 30.9208 115.8414 129.4019 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 30.9079 115.8407 129.4015 163.8597 180.2609 275.3884 331.8275 394.9381 498.2955 545.3658 592.9270 681.4255 721.8660 764.3730 867.9024 902.0009 920.4826 1092.4869 1136.4135 1175.9348 1182.8022 1236.8559 1543.3304 1629.8984 1666.4914 3091.3968 3207.2100 21.6799 10.7467 12.9197 11.9222 12.3078 18.8795 6.3124 9.5943 10.6512 5.8530 5.8404 4.4003 6.8262 6.0641 3.4686 1.5512 7.1863 2.8965 1.1671 5.7099 1.5672 1.9761 8.4055 11.7362 12.8241 1.0860 1.0989 0.0122 0.0850 0.1275 0.1886 0.2356 0.8436 0.4095 0.8817 1.5582 1.0257 1.2097 1.2038 2.0958 2.0875 1.5394 0.7436 3.5875 2.0369 0.8881 4.6521 1.2918 1.7811 11.7959 18.3696 20.9838 6.1148 6.6596 2.0667 5.6003 1.6536 0.0962 0.2154 0.9452 1.8030 17.1885 18.0076 11.9942 11.8732 7.5212 46.0413 1.0127 7.1348 20.3519 26.2209 30.7729 4.3561 128.8247 15.8666 40.8005 158.4520 324.6224 44.4155 3.2051 0.9679 35 35 8 8 6 6 6 6 6 1 1 -0.23 0.02 0.16 0.17 0.07 0.13 -0.04 -0.21 -0.62 0.03 -0.08 -0.30 0.07 -0.05 -0.17 0.03 -0.10 -0.32 0.06 -0.05 -0.18 0.11 -0.01 -0.06 0.11 0.01 -0.01 0.27 0.00 -0.08 0.15 0.05 0.13 -0.13 0.06 -0.04 0.10 0.07 0.03 0.12 0.00 0.30 0.10 -0.06 0.28 0.01 -0.12 -0.03 0.03 -0.11 0.02 0.00 -0.14 -0.05 -0.03 -0.16 -0.20 -0.11 -0.23 -0.39 0.01 -0.13 -0.03 -0.16 -0.28 -0.55 -0.06 0.13 -0.03 0.06 0.04 -0.09 0.08 -0.09 0.28 -0.18 -0.31 -0.39 0.01 -0.15 0.08 0.05 -0.13 0.17 -0.01 -0.16 0.07 0.06 -0.09 0.23 0.07 -0.05 0.38 -0.02 -0.18 0.07 0.09 -0.02 0.47 0.14 0.15 0.04 -0.09 -0.04 0.07 0.22 -0.06 -0.22 -0.30 -0.25 -0.07 0.08 -0.09 0.16 0.08 -0.03 -0.03 -0.12 -0.12 -0.03 -0.07 0.03 -0.13 -0.20 -0.05 -0.29 0.14 -0.12 0.18 -0.33 -0.08 -0.52 0.13 0.03 0.04 0.00 0.13 -0.03 -0.50 -0.28 -0.06 0.16 0.05 -0.11 -0.06 0.05 0.16 -0.18 -0.16 0.12 0.03 -0.05 -0.02 -0.09 -0.26 0.07 -0.04 -0.28 -0.14 -0.10 0.13 0.13 0.02 -0.41 -0.33 0.02 0.00 0.01 0.29 -0.11 -0.05 -0.46 0.13 0.00 -0.51 -0.10 0.17 -0.12 0.13 0.05 -0.12 0.18 0.02 -0.27 0.07 0.05 0.01 0.14 -0.01 -0.19 0.11 -0.06 -0.12 0.07 0.04 -0.30 0.14 -0.15 0.06 0.02 0.04 -0.02 0.02 0.02 -0.11 0.06 0.17 -0.06 -0.08 0.02 0.04 -0.03 -0.16 -0.08 -0.09 -0.31 0.03 0.00 -0.01 -0.10 -0.14 -0.40 0.08 0.05 0.16 0.20 -0.08 -0.09 0.25 0.18 0.65 0.01 0.01 0.02 -0.08 0.02 0.00 -0.22 0.01 0.05 -0.09 -0.30 0.22 0.18 -0.01 -0.34 0.08 0.05 0.03 0.17 -0.09 -0.26 0.20 0.12 0.29 0.21 0.06 -0.13 0.17 0.24 -0.34 0.28 -0.03 -0.23 0.07 0.05 0.06 0.03 -0.02 -0.02 0.18 -0.11 0.05 -0.02 0.26 0.07 -0.23 -0.13 -0.43 -0.07 -0.17 -0.07 -0.30 -0.01 -0.32 -0.07 -0.01 0.28 -0.20 -0.08 0.10 -0.07 0.09 -0.35 -0.08 -0.05 0.31 0.02 0.02 0.02 0.00 -0.01 0.00 -0.13 0.19 -0.01 0.27 -0.07 -0.06 -0.08 -0.22 -0.03 0.01 0.14 -0.13 -0.08 -0.29 0.09 0.08 0.16 0.04 -0.17 0.00 0.03 0.08 -0.46 0.04 -0.58 0.22 0.02 -0.01 -0.01 -0.01 -0.02 -0.01 0.01 -0.13 -0.18 0.13 -0.06 0.19 -0.07 0.27 -0.12 -0.04 0.25 -0.15 -0.10 -0.06 0.14 0.14 0.10 0.13 0.01 -0.11 0.09 -0.06 0.42 -0.55 0.02 -0.22 0.06 -0.28 -0.01 0.00 -0.01 0.01 -0.01 0.00 -0.04 -0.16 0.02 0.10 -0.01 0.04 0.05 0.01 0.12 0.08 -0.04 0.20 -0.06 -0.13 -0.26 -0.06 0.14 -0.18 -0.06 0.21 0.04 -0.08 0.41 0.07 -0.15 0.49 0.52 -0.01 0.00 -0.02 -0.03 0.01 0.00 -0.06 0.14 -0.06 -0.06 0.10 0.05 0.20 0.10 0.11 0.27 0.17 0.00 -0.22 -0.08 -0.20 0.18 -0.22 -0.03 -0.06 -0.31 0.16 0.31 0.05 0.16 0.14 -0.24 0.54 -0.01 -0.01 -0.02 0.01 0.00 -0.01 0.04 0.03 0.08 0.01 -0.01 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