Gaussian 09 GINC-KIMIK2099 CBGUSER 000010792 EM64L-G09RevD.01 16-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 207.85079999999994 0 1 AuxInfo=1/0/N:6,4,5,3,2,1/rA:14BrBrCCCCHHHHHHHH/rB:;s1;s3;s2s3;s4;s3;s4;s4;s5;s5;s6;s6;s6;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10869.inp" -scrdir="/scratch/" chk=000010792.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000010792 1 2 3 4 5 6 7 8 9 10 11 12 13 14 79 79 12 12 12 12 1 1 1 1 1 1 1 1 78.9183361 78.9183361 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 1 2 3 3 3 4 4 4 5 5 6 6 6 3 5 4 5 7 6 8 9 10 11 12 13 14 1.9697 1.9533 1.5334 1.5233 1.0952 1.5245 1.0973 1.0976 1.0925 1.0943 1.0949 1.0935 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 1 4 4 5 3 3 3 6 6 8 2 2 2 3 3 10 4 4 4 12 12 13 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 4 5 7 5 7 7 6 8 9 8 9 9 3 10 11 10 11 11 12 13 14 13 14 14 109.0379 108.8648 105.2303 110.8852 110.793 111.8261 113.4624 110.5576 109.1663 109.047 108.0631 106.2643 111.1365 104.4044 106.2432 112.4496 112.8967 109.194 109.9025 111.7357 111.0443 107.3639 108.0009 108.6509 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 1 5 5 5 7 7 7 1 1 1 4 4 4 7 7 7 3 3 3 8 8 8 9 9 9 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 8 9 6 8 9 6 8 9 2 10 11 2 10 11 2 10 11 12 13 14 12 13 14 12 13 14 175.7675 -61.3629 55.1899 -64.3802 58.4894 175.0421 60.4084 -176.722 -60.1693 -63.8997 179.4647 55.3634 176.1447 59.5091 -64.5922 51.9425 -64.693 171.2056 -172.308 68.6124 -52.8724 63.9939 -55.0858 -176.5705 -51.1091 -170.1888 68.3265 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 74 100 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 14 14 14 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= 1275 NPrTT= 5791 LenC2= 1273 LenP2D= 4815. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 78 RedAO= T EigKep= 5.52D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00118 0.00347 0.00455 0.03513 0.04152 0.04841 0.05113 0.05376 0.05483 0.05685 0.05931 0.08461 0.09757 0.12204 0.13417 0.15854 0.15906 0.16007 0.16089 0.16235 0.16920 0.18082 0.21917 0.23298 0.25640 0.29764 0.31078 0.32259 0.33995 0.34044 0.34242 0.34277 0.34410 0.34434 0.34702 0.36069 RFO step: Lambda=-1.84145637D-08. 1 2 0.00075346 0.00000046 0.00000043 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 3.87297 3.82138 2.92033 2.88346 2.08346 2.92802 2.09136 2.08738 2.08282 2.07882 2.08688 2.08783 2.08949 1.89335 1.90771 1.80087 1.97030 1.93842 1.94465 1.96945 1.91344 1.88186 1.92811 1.90631 1.86092 1.97405 1.81884 1.84619 1.92684 1.96115 1.93044 1.91544 1.96426 1.94248 1.87392 1.87920 1.88530 2.95215 -1.17405 0.84536 -1.21403 0.94296 2.96237 0.98464 -3.14156 -1.12215 -1.24090 3.01205 0.84800 2.93343 0.90320 -1.26085 0.73812 -1.29212 2.82702 -3.03803 1.15951 -0.95965 1.09630 -0.98934 -3.10850 -0.94526 -3.03090 1.13312 -0.00003 -0.00002 0.00003 -0.00003 0.00000 -0.00003 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00002 0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00026 -0.00022 0.00002 -0.00006 0.00000 -0.00004 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00005 -0.00008 0.00005 -0.00003 0.00008 -0.00005 0.00002 0.00002 -0.00010 0.00002 0.00003 -0.00001 0.00000 -0.00009 -0.00005 0.00012 -0.00003 0.00003 -0.00006 0.00002 0.00004 0.00001 -0.00053 -0.00049 -0.00048 -0.00057 -0.00052 -0.00051 -0.00063 -0.00058 -0.00057 0.00036 0.00041 0.00036 0.00039 0.00044 0.00039 0.00041 0.00046 0.00040 -0.00089 -0.00091 -0.00090 -0.00090 -0.00092 -0.00091 -0.00088 -0.00090 -0.00089 0.00002 0.00008 0.00009 0.00001 0.00000 -0.00007 0.00001 -0.00003 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00013 0.00010 -0.00002 -0.00005 0.00001 0.00010 0.00000 -0.00003 -0.00007 0.00007 -0.00001 0.00004 0.00005 -0.00009 -0.00004 -0.00006 0.00009 0.00003 -0.00003 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00021 -0.00014 -0.00015 -0.00021 -0.00014 -0.00015 -0.00011 -0.00004 -0.00005 -0.00029 -0.00018 -0.00025 -0.00016 -0.00005 -0.00011 -0.00021 -0.00009 -0.00016 -0.00029 -0.00027 -0.00030 -0.00030 -0.00029 -0.00031 -0.00038 -0.00037 -0.00039 -0.00024 -0.00014 0.00012 -0.00005 0.00000 -0.00011 0.00000 -0.00002 -0.00002 -0.00003 -0.00001 -0.00002 -0.00001 -0.00012 0.00011 0.00003 -0.00013 0.00006 0.00007 0.00008 -0.00008 -0.00005 0.00009 -0.00011 0.00006 0.00008 -0.00009 -0.00004 -0.00015 0.00004 0.00015 -0.00006 0.00004 -0.00006 0.00002 0.00005 0.00002 -0.00074 -0.00063 -0.00062 -0.00077 -0.00066 -0.00065 -0.00074 -0.00062 -0.00062 0.00007 0.00023 0.00011 0.00023 0.00039 0.00027 0.00020 0.00036 0.00024 -0.00118 -0.00119 -0.00120 -0.00120 -0.00121 -0.00122 -0.00127 -0.00127 -0.00129 3.87273 3.82124 2.92045 2.88341 2.08346 2.92792 2.09136 2.08736 2.08280 2.07880 2.08687 2.08781 2.08948 1.89323 1.90781 1.80090 1.97017 1.93848 1.94472 1.96953 1.91336 1.88180 1.92820 1.90620 1.86098 1.97414 1.81875 1.84615 1.92669 1.96120 1.93060 1.91538 1.96430 1.94242 1.87393 1.87925 1.88532 2.95141 -1.17468 0.84474 -1.21480 0.94230 2.96172 0.98390 3.14100 -1.12277 -1.24083 3.01228 0.84811 2.93366 0.90359 -1.26058 0.73832 -1.29176 2.82726 -3.03921 1.15833 -0.96085 1.09510 -0.99055 -3.10972 -0.94653 -3.03217 1.13184 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000034 0.000011 0.002774 0.000753 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.618213e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 1 2 3 3 3 4 4 4 5 5 6 6 6 3 5 4 5 7 6 8 9 10 11 12 13 14 2.0495 2.0222 1.5454 1.5259 1.1025 1.5494 1.1067 1.1046 1.1022 1.1001 1.1043 1.1048 1.1057 -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 1 1 1 4 4 5 3 3 3 6 6 8 2 2 2 3 3 10 4 4 4 12 12 13 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 4 5 7 5 7 7 6 8 9 8 9 9 3 10 11 10 11 11 12 13 14 13 14 14 108.481 109.3037 103.1823 112.8899 111.0636 111.4205 112.8411 109.632 107.8226 110.4727 109.2234 106.6226 113.105 104.2119 105.7786 110.3999 112.3657 110.6062 109.7464 112.5437 111.2961 107.3676 107.6705 108.0196 -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 1 1 1 5 5 5 7 7 7 1 1 1 4 4 4 7 7 7 3 3 3 8 8 8 9 9 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 9 6 8 9 6 8 9 2 10 11 2 10 11 2 10 11 12 13 14 12 13 14 12 13 169.1457 -67.268 48.4356 -69.5586 54.0278 169.7314 56.4156 180.0019 -64.2945 -71.0984 172.5777 48.5867 168.0732 51.7493 -72.2416 42.2909 -74.033 161.9761 -174.0665 66.4351 -54.9839 62.8134 -56.685 -178.104 -54.1593 -173.6577 -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 0 207.85079999999994 AuxInfo=1/0/N:6,4,5,3,2,1/rA:14BrBrCCCCHHHHHHHH/rB:;s1;s3;s2s3;s4;s3;s4;s4;s5;s5;s6;s6;s6;/rC:;;;;;;;;;;;;;; 0.000000 3.465648 0.000000 1.969708 2.877751 0.000000 2.863803 4.275087 1.533369 0.000000 2.853135 1.953281 1.523270 2.517328 0.000000 4.284924 4.842051 2.556722 1.524516 3.075807 0.000000 2.492532 3.001896 1.095231 2.177866 2.181840 2.826042 0.000000 3.041155 4.610677 2.176481 1.097336 2.759123 2.149461 3.086933 0.000000 2.961459 5.036370 2.158932 1.097578 3.460921 2.136931 2.505393 1.755978 0.000000 3.860070 2.463851 2.187441 2.790996 1.092498 2.761559 2.585935 3.117804 3.811994 0.000000 3.006900 2.491721 2.194321 2.838626 1.094331 3.536106 3.102852 2.636480 3.807108 1.782479 0.000000 5.013783 5.911593 3.492501 2.158595 4.090453 1.094939 3.782864 2.507200 2.409683 3.788561 4.404411 0.000000 4.711800 4.619089 2.901653 2.180484 2.843125 1.093473 3.299971 2.476802 3.059616 2.242986 3.183570 1.763295 0.000000 4.582925 4.866356 2.770997 2.172640 3.391497 1.094483 2.597487 3.068090 2.538282 2.985784 4.112188 1.771289 1.777371 0.000000 1.5259893 0.8854916 0.5771966 -0.74899 -0.71586 -0.65344 -0.59290 -0.53916 -0.44904 -0.43238 -0.41536 -0.38820 -0.36859 -0.35612 -0.32239 -0.31847 -0.31427 -0.25329 -0.24883 -0.24291 -0.23231 -0.05500 -0.03047 0.02307 0.02622 0.04464 0.06111 0.06473 0.06929 0.09678 0.11298 0.11966 0.12568 0.14271 0.15732 0.16795 0.18069 0.18649 0.20230 0.21790 0.26094 0.27471 0.28149 0.29988 0.30517 0.32921 0.33184 0.38316 0.40553 0.40882 0.43727 0.44668 0.45275 0.46357 0.47951 0.49997 0.52096 0.54138 0.75456 0.87946 0.93812 0.96600 1.02843 1.04187 1.06098 1.10068 1.10805 1.17209 1.20958 1.31438 6.60740 6.97977 22.44218 22.55250 22.60736 22.64552 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 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 -9.97084 -9.96050 -9.91709 -9.90103 -0.80251 -0.74899 -0.71586 -0.65344 -0.59290 -0.53916 -0.44904 -0.43238 -0.41536 -0.38820 -0.36859 -0.35612 -0.32239 -0.31847 -0.31427 -0.25329 -0.24883 -0.24291 -0.23231 -0.05500 -0.03047 0.02307 0.02622 0.04464 0.06111 0.06473 0.06929 0.09678 0.11298 0.11966 0.12568 0.14271 0.15732 0.16795 0.18069 0.18649 0.20230 0.21790 0.26094 0.27471 0.28149 0.29988 0.30517 0.32921 0.33184 0.38316 0.40553 0.40882 0.43727 0.44668 0.45275 0.46357 0.47951 0.49997 0.52096 0.54138 0.75456 0.87946 0.93812 0.96600 1.02843 1.04187 1.06098 1.10068 1.10805 1.17209 1.20958 1.31438 6.60740 6.97977 22.44218 22.55250 22.60736 22.64552 0.00002 -0.00029 -0.00023 -0.00029 0.25344 -0.26372 0.38964 0.22256 0.13361 -0.10507 -0.08908 0.08220 0.02090 -0.07458 0.01866 -0.02517 0.03096 0.04367 0.00086 -0.00766 -0.00381 -0.00313 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2S 12 H 1S 2S 13 H 1S 2S 14 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 H 1S|2S|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S 1.21296 0.76986 1.28569 1.03054 1.34529 0.46324 0.24989 0.52419 0.03057 0.02406 0.03033 1.21269 0.76849 0.98468 1.36663 1.31116 0.20300 0.54265 0.49947 0.02277 0.02198 0.02316 1.17449 0.81404 0.72811 0.71695 0.86420 0.75096 0.94465 0.10173 0.06493 0.26942 1.17427 0.81424 0.72748 0.59563 0.83925 0.90386 0.93230 0.03692 0.12872 0.17243 1.17439 0.81414 0.72721 0.79572 0.75807 0.93558 0.93249 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2.182244 1.106702 2.764920 2.196606 3.105157 0.000000 2.930627 5.129065 2.157138 1.104596 3.482275 2.178976 2.534338 1.773226 0.000000 3.932805 2.529512 2.171517 2.752963 1.102180 2.801649 2.624092 2.996077 3.795832 0.000000 3.007943 2.551311 2.194499 2.942465 1.100066 3.764216 3.095648 2.721392 3.851616 1.810633 0.000000 5.097638 5.990957 3.523636 2.185526 4.187216 1.104329 3.802448 2.550480 2.474982 3.803460 4.626049 0.000000 4.845006 4.658028 2.920167 2.221271 2.957702 1.104831 3.260374 2.554235 3.115264 2.251500 3.482641 1.780055 0.000000 4.639061 4.936302 2.812997 2.206314 3.543980 1.105711 2.601445 3.120591 2.568319 3.152721 4.353227 1.784217 1.788589 0.000000 1.4566058 0.7970000 0.5316445 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= 78 78 78 78 78 MxSgAt= 14 MxSgA2= 14. 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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= 1275 NPrTT= 5791 LenC2= 1273 LenP2D= 4797. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 78 RedAO= T EigKep= 6.06D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 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= 78 78 78 78 78 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 1 1 -183.616721657280 -183.641470613125 -0.024748955845 -183.746581958900 -0.105111345775 -183.748684376200 -0.002102417300 -183.750663901068 -0.001979524868 -183.750680783747 -0.000016882679 -183.750682001211 -0.000001217463 -183.750682084996 -0.000000083785 -183.750682090054 -0.000000005058 -183.750682091017 -0.000000000963 -183.750682091034 -0.000000000017 -183.750682091035 -0.000000000001 -183.750682091 12 1.653257443190e+02 -8.189874856560e+02 2.681120711517e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=5684533. IVT= 37922 IEndB= 37922 NGot= 2818572288 MDV= 2813786546 LenX= 2813786546 LenY= 2813780021 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= 3081 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 1.25969646e+00 -5.73165940e-01 -1.43541551e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 35 35 6 6 6 6 1 1 1 1 1 1 1 1 -0.007356446 0.021380258 -0.002253294 -0.023671114 -0.006792523 0.007017421 0.010363898 -0.013193362 -0.007167837 0.004196398 0.005875885 0.000407601 0.006058656 0.000353602 -0.001511414 0.001994914 -0.004378270 0.000646108 -0.001460063 -0.001936459 0.004394758 -0.002525315 0.002711935 -0.005863374 -0.000530026 0.005619352 0.002348918 0.005829248 -0.003532538 0.002314930 0.001702759 0.003686483 -0.003828921 0.005920315 0.000494945 -0.000654243 -0.000972936 -0.006955885 -0.002721355 0.000449711 -0.003333423 0.006870702 0.023671114 0.006839108 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -183.756001293824 -183.756017770051 -0.000016476227 -183.756017708627 0.000000061424 -183.756017795609 -0.000000086983 -183.756017797007 -0.000000001397 -183.756017797070 -0.000000000063 -183.756017797078 -0.000000000008 -183.756017797080 -0.000000000002 -183.756017797 8 1.650338203846e+02 -8.110280873531e+02 2.643108986605e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=5684533. IVT= 37922 IEndB= 37922 NGot= 2818572288 MDV= 2813786546 LenX= 2813786546 LenY= 2813780021 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= 3081 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 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 -9.978351 -9.968547 -9.925330 -9.908791 -0.789663 -0.740174 -0.710580 -0.657806 -0.594870 -0.538772 -0.442954 -0.432812 -0.411616 -0.382168 -0.370277 -0.353178 -0.321848 -0.318157 -0.314069 -0.251103 -0.248551 -0.244721 -0.237074 -0.070443 -0.054311 0.023923 0.026311 0.040793 0.057990 0.063211 0.068112 0.091624 0.109739 0.114072 0.119375 0.142240 0.151627 0.165303 0.176677 0.179434 0.196227 0.211778 0.260863 0.271014 0.281519 0.295280 0.299880 0.324269 0.330789 0.380726 0.399679 0.403680 0.428056 0.432012 0.452070 0.456668 0.475421 0.498902 0.526040 0.543550 0.739006 0.871724 0.933557 0.948132 1.022222 1.031384 1.045826 1.081272 1.094462 1.166013 1.197567 1.293458 6.430953 6.629881 22.428898 22.541156 22.598833 22.627980 15.960075 15.958177 15.958156 15.957639 1.036429 0.721088 0.955469 1.203465 1.317942 1.222300 0.947782 0.917171 1.027559 1.058699 1.083647 0.999263 1.095997 1.074059 1.068502 0.743664 0.721956 0.733865 0.754005 1.281493 1.365100 0.337919 0.306906 0.476463 0.344295 0.253093 0.420012 0.965885 0.900612 0.930840 1.071546 0.894201 1.035604 1.149685 1.167009 0.920556 1.325901 1.265370 1.299098 1.351019 1.148350 1.294202 1.389077 1.406258 1.570781 1.493084 1.464822 2.010307 2.008001 1.985212 1.445842 1.163329 1.185868 1.215926 1.201978 1.369042 2.295468 3.028979 3.083143 2.972679 2.960366 2.609740 2.561329 2.618614 2.580127 2.616335 2.630902 2.636881 3.054721 3.143391 57.403733 57.401240 57.379932 57.377086 1.650338203846D+02 PT292.300S 2017-04-16T23:46:41.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Br Br C C C C H H H H H H H H 0.033377 0.043324 -0.429462 -0.325095 -0.702243 -0.694130 0.312665 0.231358 0.244978 0.306226 0.306999 0.233972 0.217189 0.220843 0.00000 -0.74017 -0.71058 -0.65781 -0.59487 -0.53877 -0.44295 -0.43281 -0.41162 -0.38217 -0.37028 -0.35318 -0.32185 -0.31816 -0.31407 -0.25110 -0.24855 -0.24472 -0.23707 -0.07044 -0.05431 0.02392 0.02631 0.04079 0.05799 0.06321 0.06811 0.09162 0.10974 0.11407 0.11938 0.14224 0.15163 0.16530 0.17668 0.17943 0.19623 0.21178 0.26086 0.27101 0.28152 0.29528 0.29988 0.32427 0.33079 0.38073 0.39968 0.40368 0.42806 0.43201 0.45207 0.45667 0.47542 0.49890 0.52604 0.54355 0.73901 0.87172 0.93356 0.94813 1.02222 1.03138 1.04583 1.08127 1.09446 1.16601 1.19757 1.29346 6.43095 6.62988 22.42890 22.54116 22.59883 22.62798 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 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 -9.97835 -9.96855 -9.92533 -9.90879 -0.78966 -0.74017 -0.71058 -0.65781 -0.59487 -0.53877 -0.44295 -0.43281 -0.41162 -0.38217 -0.37028 -0.35318 -0.32185 -0.31816 -0.31407 -0.25110 -0.24855 -0.24472 -0.23707 -0.07044 -0.05431 0.02392 0.02631 0.04079 0.05799 0.06321 0.06811 0.09162 0.10974 0.11407 0.11938 0.14224 0.15163 0.16530 0.17668 0.17943 0.19623 0.21178 0.26086 0.27101 0.28152 0.29528 0.29988 0.32427 0.33079 0.38073 0.39968 0.40368 0.42806 0.43201 0.45207 0.45667 0.47542 0.49890 0.52604 0.54355 0.73901 0.87172 0.93356 0.94813 1.02222 1.03138 1.04583 1.08127 1.09446 1.16601 1.19757 1.29346 6.43095 6.62988 22.42890 22.54116 22.59883 22.62798 0.00003 -0.00027 -0.00022 -0.00029 0.23476 -0.24445 0.42825 0.21517 0.12135 -0.09719 -0.08561 0.06758 0.01275 -0.06824 -0.01435 -0.01849 0.00952 -0.01443 0.05071 -0.00452 -0.00324 0.00113 -0.00662 -0.11433 0.12779 -0.03957 0.03180 0.01841 -0.02998 0.00288 0.05134 -0.03513 0.02651 -0.00443 -0.03214 -0.02100 -0.01559 0.03347 -0.01028 -0.00264 -0.02003 0.00166 -0.00760 0.01389 -0.05758 -0.02536 -0.03170 -0.04219 -0.03047 0.11091 0.14325 -0.03136 0.00667 0.05171 0.01034 0.00943 -0.01423 0.01312 -0.00488 -0.02731 -0.12706 -0.01382 0.04027 -0.00033 -0.02514 0.00531 -0.00865 -0.01569 -0.02115 -0.02704 -0.01982 0.06286 -0.12266 -2.22512 0.03607 0.01371 -0.02976 -0.00414 0.00153 0.00070 0.00049 0.00110 0.12265 -0.14863 0.28219 0.16119 0.10035 -0.09287 -0.09097 0.06978 0.00802 -0.09097 -0.02717 -0.02714 0.00650 -0.02207 0.08582 -0.00588 -0.02087 0.00001 0.00714 -0.29028 0.35988 -0.10567 0.05435 0.08907 -0.03683 0.00297 0.26856 -0.06334 0.01309 0.17169 -0.16753 -0.09713 -0.01259 0.12272 -0.02848 -0.15313 -0.00491 -0.04376 -0.14264 0.20112 -0.06529 0.25882 0.16488 -0.08049 0.14478 0.57474 0.87969 -0.21826 -0.34146 0.20139 -0.02658 -0.06018 -0.12418 -0.13633 0.30389 -0.92651 -0.34997 -0.14173 0.09020 0.03805 -0.19622 0.13800 -0.12228 0.05304 -0.11581 0.10753 -0.07057 0.20285 0.26084 3.48677 -0.11227 -0.03440 0.01774 0.03063 0.00033 0.00005 -0.00019 -0.00002 0.02608 -0.02473 0.01293 0.00014 -0.03394 0.01393 0.02986 -0.03543 -0.06179 0.14717 0.07244 0.03083 0.04750 0.02764 -0.15307 -0.30938 0.22371 0.22117 0.46662 -0.14303 0.13840 -0.05338 0.00225 0.11496 0.13340 -0.02590 0.00235 -0.08986 -0.02394 0.02442 0.02962 -0.07374 0.02332 0.00291 -0.04465 0.01138 0.03484 -0.02814 -0.07007 0.05482 0.07186 0.04066 -0.14755 0.10219 0.05629 -0.04433 -0.37356 0.00564 0.40754 0.01841 -0.27810 -0.34374 -0.16449 -0.76726 -0.45699 -0.49747 -0.15817 -0.05772 0.03588 0.11383 -0.09618 -0.01945 -0.02989 0.01739 0.01792 -0.04224 -0.10613 0.12602 -0.05128 -0.06027 -0.00669 0.00624 -0.01297 0.01021 -0.00062 0.00019 0.00011 -0.00001 -0.05774 0.03264 -0.03501 0.01903 0.02667 -0.06640 -0.14276 0.09830 0.00582 -0.14196 -0.03449 -0.06196 0.05905 -0.09964 0.42495 -0.14441 0.14273 0.17382 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0.00015 0.00376 -0.00835 -0.00096 -0.00481 0.01362 0.01812 0.02549 -0.00941 -0.03072 -0.06648 -0.04509 0.05785 0.09268 -0.10940 -0.13293 -0.00096 -0.00756 0.00520 -0.01652 0.01069 -0.02315 -0.03194 0.04141 0.14822 -0.19316 -0.11158 -0.01653 -0.19898 -0.72627 -0.27838 -0.07710 -0.43560 -0.02841 1.39128 0.13562 0.79207 -1.59331 -0.39655 0.01870 -0.01211 0.08947 -0.73317 0.37835 0.02109 0.14178 -0.07609 0.28580 -0.55865 -0.27996 -0.62368 -0.27798 -0.31092 -0.14694 0.12909 0.16531 -0.33374 -0.15325 -0.46993 -1.29600 -0.64792 -0.51238 0.00251 -0.91802 1.87438 0.49429 -0.31677 0.78403 -0.31002 -0.09945 -0.09264 -0.04218 -0.05579 -0.10084 0.07075 0.09201 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 H 1S 2S 8 H 1S 2S 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 H 1S|2S|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S 1.21435 0.76820 1.29055 1.01039 1.34878 0.48677 0.25760 0.54558 0.03080 0.02351 0.03231 1.21421 0.76825 1.01181 1.35006 1.28770 0.25168 0.53997 0.49194 0.02243 0.02360 0.02344 1.17458 0.81403 0.73229 0.71659 0.85467 0.71981 0.94380 0.08276 0.09166 0.25412 1.17431 0.81426 0.72708 0.61505 0.82711 0.89981 0.92777 0.03542 0.13568 0.16843 1.17446 0.81416 0.72877 0.80042 0.75565 0.92626 0.90809 0.14027 0.19188 0.21208 1.17425 0.81440 0.72479 0.68969 0.90550 0.87946 0.92004 0.20612 0.15342 0.21209 0.50950 0.18745 0.51078 0.26273 0.51043 0.24446 0.50858 0.20264 0.50672 0.18932 0.50910 0.25705 0.51173 0.27618 0.50923 0.26913 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Br Br C C C C H H H H H H H H -0.008838 0.014913 -0.384315 -0.324922 -0.652022 -0.679764 0.303046 0.226487 0.245115 0.288781 0.303956 0.233845 0.212082 0.221638 0.00000 1.32765059e+00 -6.03654333e-01 -2.18212023e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.3746 -1.5343 -0.5546 3.7483 -59.0696 -60.4791 -55.4193 -0.9847 0.6237 0.4636 -0.7469 -2.1564 2.9034 -0.9847 0.6237 0.4636 90.8127 -19.6412 -10.0111 29.4418 -2.8434 -0.9079 26.6701 -7.7759 -5.0981 1.2575 -1062.4953 -694.1579 -120.9107 -30.2183 2.1209 -52.5107 9.0931 22.7400 8.5813 -302.6291 -203.1483 -142.9458 -2.5632 7.0196 -10.4024 0 -183.7560178 4.35E-9 1.904E-5 -0.5553132,-1.60326,2.1585732,-0.73213,0.463728,0.3447046 C01 [X(C4H8Br2)] 1.3276506 -0.6036543 -0.218212 @ 0.000035764 -0.000011997 -0.000014338 0.000010407 0.000016398 -0.000012861 -0.000064899 -0.000010580 -0.000001644 0.000060384 -0.000019570 -0.000026166 0.000016045 0.000022008 -0.000019178 -0.000009408 0.000006354 0.000004474 -0.000004519 0.000019304 -0.000002368 -0.000001884 -0.000013266 -0.000002344 -0.000002103 -0.000012133 0.000001131 -0.000010818 0.000006714 0.000031499 -0.000009739 -0.000000942 0.000009782 -0.000005080 -0.000008156 0.000004554 -0.000006815 -0.000001708 0.000017382 -0.000007335 0.000007574 0.000010076 207.85079999999994 AuxInfo=1/0/N:6,4,5,3,2,1/rA:14BrBrCCCCHHHHHHHH/rB:;s1;s3;s2s3;s4;s3;s4;s4;s5;s5;s6;s6;s6;/rC:;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000010792 EM64L-G09RevD.01 16-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 36 C1[X(C4H8Br2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 207.85079999999994 0 1 AuxInfo=1/0/N:6,4,5,3,2,1/rA:14BrBrCCCCHHHHHHHH/rB:;s1;s3;s2s3;s4;s3;s4;s4;s5;s5;s6;s6;s6;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32451.inp" -scrdir="/scratch/" chk=000010792-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 000010792 1 2 3 4 5 6 7 8 9 10 11 12 13 14 79 79 12 12 12 12 1 1 1 1 1 1 1 1 78.9183361 78.9183361 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 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 (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| 0.000173 0.000050 0.008353 0.002860 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.674806e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 197.9273517335 78 166 78 23 23 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 14 14 14 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 207.85079999999994 AuxInfo=1/0/N:6,4,5,3,2,1/rA:14BrBrCCCCHHHHHHHH/rB:;s1;s3;s2s3;s4;s3;s4;s4;s5;s5;s6;s6;s6;/rC:;;;;;;;;;;;;;; 0.000000 3.721758 0.000000 2.049490 2.973072 0.000000 2.931987 4.381483 1.545373 0.000000 2.931931 2.022187 1.525860 2.559450 0.000000 4.369176 4.909702 2.578351 1.549442 3.181565 0.000000 2.539008 3.016319 1.102519 2.197370 2.184622 2.817702 0.000000 3.144486 4.731573 2.182244 1.106701 2.764920 2.196606 3.105157 0.000000 2.930627 5.129064 2.157137 1.104596 3.482274 2.178976 2.534337 1.773226 0.000000 3.932806 2.529512 2.171517 2.752964 1.102181 2.801649 2.624093 2.996078 3.795832 0.000000 3.007944 2.551310 2.194500 2.942465 1.100066 3.764216 3.095648 2.721392 3.851616 1.810633 0.000000 5.097638 5.990957 3.523636 2.185525 4.187216 1.104329 3.802448 2.550479 2.474982 3.803460 4.626049 0.000000 4.845006 4.658028 2.920167 2.221271 2.957702 1.104832 3.260374 2.554235 3.115265 2.251501 3.482641 1.780055 0.000000 4.639061 4.936301 2.812996 2.206314 3.543980 1.105711 2.601445 3.120591 2.568320 3.152722 4.353227 1.784217 1.788589 0.000000 C4H8Br2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 207.85079999999994 AuxInfo=1/0/N:6,4,5,3,2,1/rA:14BrBrCCCCHHHHHHHH/rB:;s1;s3;s2s3;s4;s3;s4;s4;s5;s5;s6;s6;s6;/rC:;;;;;;;;;;;;;; 1.4566056 0.7970002 0.5316445 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= 1275 NPrTT= 5791 LenC2= 1273 LenP2D= 4797. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 78 RedAO= T EigKep= 6.06D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 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= 78 78 78 78 78 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 1 1 -183.635073454393 -183.654038051364 -0.018964596972 -183.750554507843 -0.096516456478 -183.753530351100 -0.002975843258 -183.755996736038 -0.002466384938 -183.756015778319 -0.000019042281 -183.756017508213 -0.000001729894 -183.756017625362 -0.000000117149 -183.756017638325 -0.000000012963 -183.756017639655 -0.000000001330 -183.756017639702 -0.000000000047 -183.756017639704 -0.000000000002 -183.756017640 12 1.650338045566e+02 -8.110279701764e+02 2.643107962465e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=5684505. IVT= 37894 IEndB= 37894 NGot= 939524096 MDV= 934738382 LenX= 934738382 LenY= 934731857 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= 3081 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 14. Will process 15 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111 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= 939523874 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=5658332. 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= 3081 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 2.81D-15 2.22D-09 XBig12= 1.07D+02 5.32D+00. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 2.81D-15 2.22D-09 XBig12= 2.09D+01 8.87D-01. 42 vectors produced by pass 2 Test12= 2.81D-15 2.22D-09 XBig12= 8.93D-02 4.00D-02. 42 vectors produced by pass 3 Test12= 2.81D-15 2.22D-09 XBig12= 1.56D-05 5.36D-04. 20 vectors produced by pass 4 Test12= 2.81D-15 2.22D-09 XBig12= 9.73D-10 4.85D-06. 2 vectors produced by pass 5 Test12= 2.81D-15 2.22D-09 XBig12= 2.34D-14 2.67D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 190 with 45 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 73.25 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 84.155 5.153 86.308 4.915 1.094 49.273 124.110 7.229 140.862 13.461 2.928 78.002 (Enter /mnt/data/applications/G09/g09/l716.exe) PT209.700S 2017-04-16T23:47:50.000+02:00 -9.97835 -9.96855 -9.92533 -9.90879 -0.78967 -0.74018 -0.71058 -0.65781 -0.59487 -0.53877 -0.44296 -0.43281 -0.41162 -0.38217 -0.37028 -0.35318 -0.32185 -0.31816 -0.31407 -0.25111 -0.24856 -0.24472 -0.23708 -0.07045 -0.05431 0.02392 0.02630 0.04079 0.05798 0.06321 0.06811 0.09163 0.10974 0.11407 0.11937 0.14224 0.15162 0.16530 0.17668 0.17943 0.19623 0.21178 0.26086 0.27102 0.28152 0.29529 0.29988 0.32428 0.33079 0.38073 0.39968 0.40369 0.42806 0.43201 0.45206 0.45672 0.47546 0.49892 0.52604 0.54356 0.73901 0.87172 0.93355 0.94813 1.02221 1.03138 1.04582 1.08127 1.09446 1.16601 1.19757 1.29346 6.43093 6.62987 22.42889 22.54115 22.59883 22.62798 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Br Br C C C C H H H H H H H H -0.008871 0.014906 -0.384208 -0.325019 -0.652040 -0.679717 0.303033 0.226506 0.245121 0.288790 0.303953 0.233838 0.212067 0.221642 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 Br Br C C C C -0.008871 0.014906 -0.081175 0.146608 -0.059297 -0.012170 0.00000 7.20663623e-01 1.27347071e+00 1.83678322e-01 8.41551331e+01 5.15334319e+00 8.63083721e+01 4.91549692e+00 1.09402263e+00 4.92728031e+01 -3.2077 -0.0005 -0.0002 0.0001 5.9342 6.8217 59.7271 81.7700 126.8729 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 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 59.7212 81.7696 126.8707 191.0914 217.2485 289.1669 321.0402 351.8681 577.3356 631.2625 779.1331 864.9558 888.1471 987.1127 1037.8357 1089.5251 1096.1386 1143.2235 1215.2051 1228.3031 1270.2045 1321.3786 1328.9258 1395.7230 1424.2963 1468.9763 1478.5376 1485.3702 2985.5273 3005.0320 3046.4185 3056.3164 3075.2074 3085.6895 3089.8715 3135.2614 5.5596 1.8655 5.4084 2.2183 1.4376 4.6436 3.5117 2.6617 3.0857 3.9595 1.2569 1.4652 2.0701 1.8852 2.5874 1.7151 1.2290 1.7921 1.2790 1.1996 1.1602 1.3504 1.2983 1.1949 1.0963 1.0652 1.0509 1.0557 1.0358 1.0619 1.0572 1.0981 1.0914 1.0985 1.0996 1.1079 0.0117 0.0073 0.0513 0.0477 0.0400 0.2288 0.2132 0.1942 0.6060 0.9296 0.4496 0.6459 0.9621 1.0823 1.6420 1.1995 0.8700 1.3800 1.1128 1.0663 1.1029 1.3892 1.3509 1.3714 1.3103 1.3542 1.3536 1.3723 5.4398 5.6500 5.7811 6.0437 6.0811 6.1625 6.1856 6.4167 0.6846 0.3065 0.5873 1.2382 0.8978 4.2276 7.3974 1.2730 17.1630 30.1425 15.5956 14.0637 25.5849 0.1365 4.6788 8.7707 8.9271 9.4254 25.6607 14.7767 14.6796 6.9408 2.7503 11.8849 9.0987 7.0279 13.4451 17.2593 26.8500 14.1853 11.5901 0.2764 3.6669 32.5116 53.0464 3.2803 35 35 6 6 6 6 1 1 1 1 1 1 1 1 0.13 -0.06 -0.01 -0.07 0.11 -0.02 -0.03 -0.08 0.09 -0.08 0.02 0.05 -0.02 -0.19 0.17 -0.16 -0.03 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