Gaussian 09 GINC-KIMIK2020 CBGUSER 000078037 EM64L-G09RevD.01 13-Jun-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 115.9361 0 1 AuxInfo=1/0/N:3,4,2,1/E:(1,2)/rA:9BrCCCHHHHH/rB:s1;s2;s2s3;s2;s3;s3;s4;s4;/rC:;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3061.inp" -scrdir="/scratch/" chk=000078037.chk nprocshared=4 mem=7GB #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 000078037 1 2 3 4 5 6 7 8 9 79 12 12 12 1 1 1 1 1 78.9183361 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 1 1 1 1 1 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 1 2 2 2 3 3 3 4 4 2 3 4 5 4 6 7 8 9 1.9085 1.5005 1.5007 1.0836 1.5006 1.0835 1.0831 1.0831 1.0834 estimate D2E/DX2|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 1 1 1 3 4 2 2 4 4 6 2 2 3 3 8 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 3 4 5 5 5 6 7 6 7 7 8 9 8 9 9 118.4034 118.4324 114.7656 117.2378 117.2336 117.6952 119.2981 117.6752 117.601 114.1614 119.2907 117.6928 117.6035 117.6788 114.1696 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 5 5 1 1 5 5 6 6 7 7 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 6 7 6 7 8 9 8 9 8 9 8 9 144.1525 -1.3969 -0.3362 -145.8856 1.349 -144.2003 145.8784 0.3291 -142.7396 0.0098 -0.0151 142.7344 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 46 100 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 9 9 9 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= 561 NPrTT= 2640 LenC2= 562 LenP2D= 2325. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 51 RedAO= T EigKep= 9.59D-03 NBF= 51 NBsUse= 51 1.00D-06 EigRej= -1.00D+00 NBFU= 51 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 46 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.02104 0.03078 0.03165 0.03456 0.03634 0.04415 0.05940 0.10642 0.11132 0.15920 0.17354 0.17744 0.21551 0.28665 0.29513 0.32633 0.35568 0.35580 0.35592 0.35618 0.35721 RFO step: Lambda=-3.17845253D-06. 1 2 3 0.00155546 0.00000255 0.00000000 0.00000678 0.00000639 0.00000639 R1 R2 R3 R4 R5 R6 R7 R8 R9 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 3.76258 2.87937 2.87936 2.06437 2.92473 2.06911 2.06572 2.06572 2.06912 2.08914 2.08913 1.90405 2.09886 2.09885 2.05049 2.05783 2.08596 2.04304 1.99939 2.05784 2.05049 2.04304 2.08595 1.99939 2.45387 -0.05362 0.00630 -2.50120 0.05363 -2.45387 2.50118 -0.00632 -2.54181 -0.00001 0.00001 2.54180 0.00006 -0.00068 -0.00068 -0.00013 -0.00026 -0.00025 -0.00012 -0.00012 -0.00025 -0.00028 -0.00028 0.00011 0.00013 0.00013 0.00009 -0.00008 0.00011 -0.00016 0.00006 -0.00008 0.00009 -0.00016 0.00011 0.00006 0.00010 -0.00003 0.00012 -0.00001 0.00003 -0.00010 0.00001 -0.00012 -0.00003 0.00000 0.00000 0.00003 0.00141 -0.00080 -0.00081 -0.00023 0.00072 -0.00017 -0.00014 -0.00014 -0.00017 0.00011 0.00012 -0.00313 0.00222 0.00221 0.00076 -0.00116 0.00015 -0.00123 0.00101 -0.00116 0.00076 -0.00122 0.00015 0.00101 -0.00009 -0.00144 0.00236 0.00101 0.00143 0.00009 -0.00102 -0.00236 -0.00023 -0.00001 0.00000 0.00021 -0.00005 -0.00170 -0.00168 -0.00015 -0.00089 -0.00059 -0.00021 -0.00020 -0.00059 -0.00166 -0.00166 0.00165 0.00020 0.00021 0.00037 0.00026 -0.00029 -0.00051 0.00019 0.00027 0.00037 -0.00052 -0.00028 0.00019 0.00181 0.00044 0.00089 -0.00048 -0.00042 -0.00180 0.00052 -0.00086 0.00102 0.00001 0.00001 -0.00100 0.00136 -0.00249 -0.00248 -0.00038 -0.00018 -0.00076 -0.00035 -0.00034 -0.00076 -0.00155 -0.00154 -0.00147 0.00240 0.00241 0.00112 -0.00090 -0.00014 -0.00175 0.00120 -0.00089 0.00112 -0.00175 -0.00013 0.00119 0.00171 -0.00101 0.00326 0.00054 0.00101 -0.00171 -0.00052 -0.00323 0.00080 0.00001 0.00001 -0.00079 3.76394 2.87688 2.87688 2.06400 2.92455 2.06835 2.06537 2.06537 2.06835 2.08759 2.08759 1.90258 2.10126 2.10127 2.05162 2.05694 2.08582 2.04129 2.00059 2.05694 2.05162 2.04129 2.08582 2.00059 2.45558 -0.05463 0.00956 -2.50066 0.05464 -2.45558 2.50067 -0.00955 -2.54101 0.00000 0.00001 2.54102 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000682 0.000206 0.003464 0.001556 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.770765e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 1 2 2 2 3 3 3 4 4 2 3 4 5 4 6 7 8 9 1.9911 1.5237 1.5237 1.0924 1.5477 1.0949 1.0931 1.0931 1.0949 -DE/DX = 0.0001|-DE/DX = -0.0007|-DE/DX = -0.0007|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 1 1 1 3 4 2 2 4 4 6 2 2 3 3 8 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 3 4 5 5 5 6 7 6 7 7 8 9 8 9 9 119.6989 119.6985 109.0942 120.2557 120.2554 117.4847 117.9052 119.517 117.0576 114.5564 117.9053 117.4845 117.0577 119.5161 114.5567 -DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 1 1 5 5 1 1 5 5 6 6 7 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 4 4 4 4 4 4 4 6 7 6 7 8 9 8 9 8 9 8 140.5964 -3.0724 0.3607 -143.308 3.0729 -140.5965 143.3073 -0.3621 -145.6347 -0.0004 0.0003 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 115.9361 AuxInfo=1/0/N:3,4,2,1/E:(1,2)/rA:9BrCCCHHHHH/rB:s1;s2;s2s3;s2;s3;s3;s4;s4;/rC:;;;;;;;;; 0.000000 1.908450 0.000000 2.935666 1.500526 0.000000 2.936282 1.500748 1.500600 0.000000 2.559061 1.083554 2.216747 2.216899 0.000000 3.850748 2.221860 1.083460 2.221702 2.500019 0.000000 3.028846 2.239525 1.083147 2.220612 3.116159 1.818730 0.000000 3.029623 2.239625 2.220620 1.083124 3.116199 3.096191 2.504300 0.000000 3.851440 2.222023 2.221732 1.083447 2.500123 2.507100 3.096194 1.818784 0.000000 16.4933453 2.5853429 2.4711210 -0.55276 -0.53986 -0.46553 -0.43461 -0.34229 -0.33514 -0.31294 -0.29050 -0.24154 -0.22828 -0.03011 0.03405 0.04247 0.05921 0.08823 0.10997 0.11359 0.11721 0.18278 0.22233 0.23155 0.25220 0.26346 0.27123 0.28345 0.31595 0.32121 0.34629 0.42262 0.43575 0.44197 0.44607 0.46553 0.47274 0.62756 0.90944 0.93051 1.00779 1.10596 1.13862 1.16664 1.20025 6.52139 22.38331 22.59067 22.61316 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 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 -9.95493 -9.91052 -9.91039 -0.82556 -0.73234 -0.55276 -0.53986 -0.46553 -0.43461 -0.34229 -0.33514 -0.31294 -0.29050 -0.24154 -0.22828 -0.03011 0.03405 0.04247 0.05921 0.08823 0.10997 0.11359 0.11721 0.18278 0.22233 0.23155 0.25220 0.26346 0.27123 0.28345 0.31595 0.32121 0.34629 0.42262 0.43575 0.44197 0.44607 0.46553 0.47274 0.62756 0.90944 0.93051 1.00779 1.10596 1.13862 1.16664 1.20025 6.52139 22.38331 22.59067 22.61316 -0.00012 -0.00046 -0.00002 0.19674 0.53537 0.00022 -0.17447 0.08976 0.13589 -0.07606 -0.00016 0.00004 -0.00847 -0.00309 0.00000 -0.19786 -0.01035 0.00001 -0.02933 -0.00013 0.08624 0.02830 -0.00002 -0.09902 -0.00009 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0.10944 0.30066 -0.80571 -0.98634 1.53045 -0.61908 1.61523 -0.53057 0.16647 -0.59085 -0.40835 0.49931 -0.14775 0.32796 -0.26844 1.10164 0.82577 -0.57398 1.94907 0.83039 0.23190 -2.04599 -0.37954 -0.08359 0.05350 -0.07325 -0.00028 -0.00048 0.00006 0.04332 -0.02577 0.13062 -0.09243 -0.03833 -0.14407 -0.09578 0.17474 0.10453 -0.03956 0.02114 -0.01725 -0.05941 -0.03387 -0.00260 -0.01753 -0.01742 0.04975 -0.01954 0.02805 0.10861 -0.08992 -0.04708 0.00840 0.04768 -0.06950 -0.05529 -0.06102 -0.02826 0.02051 -0.00852 0.02310 -0.05031 -0.06703 0.04263 0.02315 -0.26021 0.19483 -0.16199 0.42477 -0.92084 0.68386 0.01156 -0.85376 0.08954 0.02939 -0.00727 -0.00899 0.00042 0.00236 -0.00135 0.00702 -0.00587 0.04226 -0.02934 0.00749 -0.06745 -0.05839 0.07946 0.10170 -0.03962 0.00748 0.00031 -0.16845 -0.22452 -0.18811 0.02353 -0.13771 0.21710 -0.55751 0.21512 1.40858 -1.33657 0.11256 0.30258 0.80575 -0.98855 -1.52932 -0.61907 -1.61359 -0.53434 0.16189 0.59409 -0.41825 -0.49060 -0.14896 -0.32927 -0.26748 -1.10213 0.82514 -0.57425 1.94803 -0.83087 0.23096 2.04702 -0.38040 -0.08348 0.05389 0.07303 -0.00026 -0.00049 0.00010 0.04283 -0.03300 0.13210 -0.06037 0.15203 -0.02802 0.11042 -0.19335 0.03388 -0.04759 0.01248 -0.05810 0.04178 0.01766 -0.00297 0.03699 -0.00151 -0.02428 -0.08589 0.01534 -0.02484 -0.09096 -0.02972 -0.03397 -0.00837 0.10624 0.00405 0.07393 0.08480 -0.05000 0.00248 -0.02032 -0.06059 -0.05897 0.01816 0.02328 -0.25652 0.17079 -0.09901 0.70715 0.48456 0.81439 0.54525 0.73183 0.07898 0.02810 -0.00825 -0.01041 0.00029 0.00243 -0.00194 0.00138 -0.00625 0.05259 -0.02694 0.06483 -0.03457 0.05841 -0.09823 -0.00017 -0.05290 0.00160 -0.09801 0.09945 0.12710 0.02254 0.28702 0.01102 -0.08364 -1.12155 0.28188 -0.05696 -1.42955 0.20652 -0.98256 -0.48336 1.27462 1.10920 0.27056 2.06145 0.43988 -0.25289 -0.65531 0.08970 -0.00598 0.32738 0.61681 -0.28571 -1.26417 0.65150 -1.19663 -1.30226 -1.05524 -0.98124 -1.96537 -0.22953 -0.08177 0.05971 0.10217 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 H 1S 2S 6 H 1S 2S 7 H 1S 2S 8 H 1S 2S 9 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 H 1S|2S|6 H 1S|2S|7 H 1S|2S|8 H 1S|2S|9 H 1S|2S 1.21101 0.77674 1.01079 1.37323 1.29232 0.20715 0.54997 0.48217 0.02567 0.02785 0.02095 1.17428 0.81436 0.72969 0.67415 0.75099 0.95493 0.92584 0.00154 0.17797 0.22945 1.17419 0.81443 0.73854 0.55380 0.89757 0.86796 0.93901 0.16035 0.08757 0.22694 1.17419 0.81443 0.73855 0.55384 0.89746 0.86801 0.93899 0.16030 0.08764 0.22695 0.51513 0.19199 0.51765 0.23244 0.51408 0.21635 0.51409 0.21638 0.51765 0.23242 2.0348 0.0006 0.4514 2.0842 -35.4622 -34.6228 -32.1463 -0.0014 1.2424 -0.0003 -1.3851 -0.5457 1.9308 -0.0014 1.2424 -0.0003 45.4042 0.0059 7.2750 18.9686 0.0002 1.5106 16.0543 -0.0003 0.2794 0.0020 -428.3547 -106.1373 -71.6579 -0.0187 5.8642 -0.0025 -0.0006 -10.3578 -0.0023 -90.5147 -86.5730 -28.4338 -0.0004 -3.0922 -0.0026 0 0 0 0 0 0 0 0 0 115.9361 AuxInfo=1/0/N:3,4,2,1/E:(1,2)/rA:9BrCCCHHHHH/rB:s1;s2;s2s3;s2;s3;s3;s4;s4;/rC:;;;;;;;;; 0.000000 1.991070 0.000000 3.048303 1.523698 0.000000 3.048290 1.523691 1.547701 0.000000 2.565303 1.092420 2.278685 2.278676 0.000000 3.952733 2.249542 1.094928 2.294355 2.579603 0.000000 3.117488 2.252915 1.093131 2.264840 3.157760 1.840825 0.000000 3.117473 2.252909 2.264841 1.093130 3.157750 3.172693 2.542201 0.000000 3.952722 2.249534 2.294345 1.094929 2.579589 2.626588 3.172686 1.840828 0.000000 15.8323530 2.4095703 2.2968804 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= 51 51 51 51 51 MxSgAt= 9 MxSgA2= 9. 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 9 9 9 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 9 9 9 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 9 9 9 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= 561 NPrTT= 2640 LenC2= 562 LenP2D= 2315. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 51 RedAO= T EigKep= 1.02D-02 NBF= 51 NBsUse= 51 1.00D-06 EigRej= -1.00D+00 NBFU= 51 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= 51 51 51 51 51 MxSgAt= 9 MxSgA2= 9. 1 Closed 1 1 1 -130.391491434082 -130.414291606933 -0.022800172851 -130.479205160762 -0.064913553829 -130.479080260052 0.000124900710 -130.479738997428 -0.000658737376 -130.479756034291 -0.000017036863 -130.479756127603 -0.000000093312 -130.479756135678 -0.000000008075 -130.479756135837 -0.000000000159 -130.479756135841 -0.000000000004 -130.479756135842 -0.000000000001 -130.479756136 11 1.212129925361e+02 -5.007746817372e+02 1.473555313614e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1776200. IVT= 26983 IEndB= 26983 NGot= 939524096 MDV= 938617313 LenX= 938617313 LenY= 938614271 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= 1326 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 8.00538078e-01 2.40189170e-04 1.77608956e-01 1 2 3 4 5 6 7 8 9 35 6 6 6 1 1 1 1 1 -0.025956567 -0.000027467 -0.005794613 0.008811548 -0.000028004 0.011547546 0.011258534 0.021386160 -0.005415800 0.011137233 -0.021317883 -0.005391054 -0.006626747 -0.000003549 0.006012600 0.003793482 0.005877745 0.004134574 -0.003111888 0.003912537 -0.004606989 -0.003101632 -0.003920596 -0.004625835 0.003796038 -0.005878944 0.004139569 0.025956567 0.009514376 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -130.484564175443 -130.484594151931 -0.000029976488 -130.484594566119 -0.000000414188 -130.484594922618 -0.000000356499 -130.484594930282 -0.000000007664 -130.484594932290 -0.000000002009 -130.484594932367 -0.000000000077 -130.484594932385 -0.000000000017 -130.484594932385 0.000000000000 -130.484594932 9 1.209416004578e+02 -4.958137441424e+02 1.450552768864e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1776200. IVT= 26983 IEndB= 26983 NGot= 939524096 MDV= 938617313 LenX= 938617313 LenY= 938614271 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= 1326 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 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 -9.963071 -9.919903 -9.919832 -0.808088 -0.722337 -0.556247 -0.538506 -0.458173 -0.431697 -0.339818 -0.334876 -0.307155 -0.287115 -0.241192 -0.230886 -0.049369 0.034360 0.040618 0.055761 0.077483 0.104604 0.106603 0.112960 0.175722 0.210828 0.233327 0.246403 0.261911 0.272847 0.277699 0.315117 0.321002 0.343634 0.405278 0.409174 0.429519 0.440374 0.467845 0.476934 0.624253 0.899471 0.920485 1.004224 1.096047 1.119874 1.146561 1.180941 6.259382 22.381158 22.574572 22.586293 15.960368 15.959343 15.956714 1.349390 0.701959 1.345753 1.291007 0.951611 1.030962 1.043201 0.984988 1.060938 1.119562 0.809146 0.905858 1.316235 0.355475 0.408869 0.513655 1.371901 0.850233 0.925714 0.802737 1.081064 1.056819 1.234797 1.472524 1.562216 0.827613 1.174927 1.090548 1.045940 1.213403 2.688818 2.688932 1.819991 1.318990 1.055727 1.016997 2.021737 3.008324 2.991064 2.875260 2.546621 2.419346 2.619096 2.760981 2.993703 57.421979 57.377760 57.377619 1.209416004578D+02 PT101S 2017-06-13T14:59:09.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 Br C C C H H H H H 0.022150 -0.433216 -0.460374 -0.460364 0.292879 0.249909 0.269563 0.269532 0.249921 0.00000 -0.55625 -0.53851 -0.45817 -0.43170 -0.33982 -0.33488 -0.30715 -0.28712 -0.24119 -0.23089 -0.04937 0.03436 0.04062 0.05576 0.07748 0.10460 0.10660 0.11296 0.17572 0.21083 0.23333 0.24640 0.26191 0.27285 0.27770 0.31512 0.32100 0.34363 0.40528 0.40917 0.42952 0.44037 0.46785 0.47693 0.62425 0.89947 0.92048 1.00422 1.09605 1.11987 1.14656 1.18094 6.25938 22.38116 22.57457 22.58629 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 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 -9.96307 -9.91990 -9.91983 -0.80809 -0.72234 -0.55625 -0.53851 -0.45817 -0.43170 -0.33982 -0.33488 -0.30715 -0.28712 -0.24119 -0.23089 -0.04937 0.03436 0.04062 0.05576 0.07748 0.10460 0.10660 0.11296 0.17572 0.21083 0.23333 0.24640 0.26191 0.27285 0.27770 0.31512 0.32100 0.34363 0.40528 0.40917 0.42952 0.44037 0.46785 0.47693 0.62425 0.89947 0.92048 1.00422 1.09605 1.11987 1.14656 1.18094 6.25938 22.38116 22.57457 22.58629 -0.00010 -0.00041 0.00000 0.17987 0.55119 0.00001 -0.16757 0.06115 0.12396 0.00000 -0.07253 0.00000 -0.01129 -0.00273 0.00000 -0.18192 -0.00479 0.00000 -0.00836 0.00000 0.07901 -0.00001 0.01053 -0.08996 0.00000 0.06947 0.01389 0.00000 -0.00386 0.00000 -0.03883 0.00001 0.12697 0.10246 -0.00003 -0.00001 -0.05550 -0.01345 0.00000 -0.11269 0.00000 -0.07506 0.01510 0.02633 0.00000 -0.03750 0.00000 -2.17757 0.03515 -0.01458 0.00000 0.00158 0.00073 0.00000 0.09183 0.35753 0.00000 -0.15323 0.07073 0.12611 -0.00001 -0.10747 0.00000 -0.02702 -0.01204 0.00000 -0.48719 -0.05429 0.00000 -0.07204 0.00001 0.35990 -0.00004 -0.10493 -0.32844 0.00000 0.26711 0.00811 -0.00003 0.36199 0.00002 -0.41671 0.00007 1.23783 0.54151 -0.00013 -0.00001 0.07204 0.08365 -0.00001 -0.19075 0.00001 -0.32425 -0.05960 -0.01132 0.00000 -0.19326 0.00000 3.57962 -0.09546 -0.02140 0.00000 0.00044 -0.00031 0.00000 0.05645 0.06125 -0.00001 0.09882 -0.09925 -0.19498 0.00004 0.42873 -0.00010 0.11223 -0.27835 -0.00020 -0.44099 0.01718 0.00005 -0.26032 0.00004 0.06831 -0.00003 -0.09272 -0.07125 0.00000 -0.16156 -0.07265 0.00000 -0.04473 0.00000 0.13504 -0.00010 -0.09769 -0.27012 0.00007 0.00003 0.88236 0.76146 0.00038 -0.12383 -0.00002 -0.40614 -0.06316 0.10305 0.00002 -0.13534 0.00000 -0.09011 -0.00349 -0.02699 0.00000 0.00000 0.00000 0.00011 0.00002 0.00001 0.02115 0.00002 -0.00004 -0.00005 -0.06587 0.00013 0.32519 -0.00003 -0.00018 0.63277 -0.00011 0.00003 -0.17272 -0.00008 -0.11463 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0.39100 -0.43602 0.15011 -0.00312 0.78105 0.45935 0.14087 0.47421 0.88125 -1.66535 2.01863 0.29893 -2.65253 -0.91782 -0.40662 0.15167 1.98314 -0.52372 -0.16804 -0.94669 0.02384 -0.14706 -0.27808 -0.14505 1.16051 0.15697 0.30019 2.07359 -0.41770 -0.01698 -0.05668 0.03586 -0.00036 -0.00037 0.00000 0.05368 0.00664 0.00000 0.18714 0.11613 -0.09032 -0.00001 -0.18395 0.00000 0.03843 -0.09203 0.00000 -0.03020 0.04828 0.00000 -0.00354 0.00000 -0.06229 0.00001 -0.05319 -0.12335 0.00000 -0.00054 0.07905 0.00000 -0.00625 0.00000 -0.14945 0.00002 -0.13854 0.05752 -0.00002 0.00000 -0.01471 -0.02272 0.00000 -0.22054 0.00000 0.19393 0.59640 0.38018 0.00000 -1.31873 -0.00001 0.11962 0.03005 0.00762 0.00000 0.00252 0.00051 0.00000 0.00228 -0.00504 0.00000 0.05193 0.04300 -0.05045 -0.00001 -0.11360 0.00000 0.00239 -0.15143 0.00000 -0.03042 0.47402 0.00000 0.25108 -0.00002 -0.40019 0.00008 -0.86231 -0.86183 -0.00001 -0.54340 1.94151 0.00002 -1.56730 -0.00001 -1.49881 0.00017 -1.80653 -0.01359 -0.00002 -0.00002 -0.25922 -0.07966 0.00000 0.06257 0.00001 -1.33618 -1.54024 -0.76778 0.00000 2.68998 0.00003 -0.41292 -0.09844 -0.08461 0.00001 -0.00027 -0.00048 0.00010 0.04459 -0.02985 0.13191 -0.06175 0.15892 -0.01217 0.18789 0.10625 -0.05185 -0.04078 0.01138 0.05184 0.04562 0.01667 0.01015 0.03665 -0.00512 -0.04110 0.02418 -0.08300 -0.03574 -0.08731 0.03928 -0.02771 -0.00608 0.11314 0.00583 -0.06692 -0.09692 -0.04360 -0.02287 -0.06336 0.00766 -0.05246 0.03154 -0.02398 -0.25619 0.18418 -0.12854 0.66811 0.51460 0.81436 0.55460 -0.71436 0.07200 0.02782 -0.00835 -0.00903 0.00030 0.00218 -0.00196 0.00240 -0.00589 0.04927 -0.02565 0.07710 -0.02527 0.10412 0.06412 -0.01931 -0.04527 0.00245 0.09458 0.10757 0.11402 0.01377 0.30206 -0.03534 -0.28548 0.29589 -1.08087 -0.22010 -1.27269 0.15597 -0.97637 -0.18240 1.19992 1.14352 0.07989 -2.15183 0.34898 -0.08605 0.01004 0.66342 0.11748 0.26947 -0.73118 -0.19621 -1.23372 0.69485 -1.08309 -1.26463 -1.09730 -0.99989 1.96368 -0.21423 -0.07715 0.05709 0.09659 -0.00028 -0.00049 0.00009 0.04560 -0.02442 0.12861 -0.09030 -0.03115 -0.15164 -0.18365 -0.08652 -0.08575 -0.04425 0.01659 0.01747 -0.06251 -0.03392 0.00746 -0.01013 0.00843 0.04286 0.03327 -0.03454 0.11307 -0.09549 0.03616 0.01510 -0.01333 -0.06856 -0.07070 0.04823 0.02470 0.01395 -0.01979 -0.06672 -0.03932 -0.04786 0.04393 -0.00765 -0.27126 0.20449 -0.15767 0.46154 -0.89428 0.66061 0.00892 0.85808 0.07965 0.02917 -0.00799 -0.00851 0.00047 0.00236 -0.00150 0.00709 -0.00342 0.04441 -0.03018 0.00435 -0.07557 -0.09376 -0.05590 -0.08905 -0.04108 0.00300 -0.00059 -0.15567 -0.23993 0.19457 0.07360 0.11624 0.11440 0.21961 -0.62862 1.40012 -1.35410 -0.29661 0.27141 0.09016 -0.86061 -1.58087 0.36610 1.56329 -0.46553 -0.11622 -0.47500 -0.69341 -0.39892 -0.14304 0.49600 -0.28958 -1.10152 0.81064 -0.64745 1.85539 -0.73511 0.21342 -2.04875 -0.36123 -0.08669 0.05672 0.07406 -0.00028 -0.00049 -0.00009 0.04560 -0.02442 -0.12861 -0.09030 -0.03115 -0.15164 0.18364 -0.08654 0.08575 -0.04425 0.01659 -0.01747 -0.06251 -0.03392 -0.00746 -0.01013 -0.00843 0.04286 -0.03328 -0.03455 0.11307 0.09549 0.03616 0.01510 0.01334 -0.06857 0.07070 0.04822 -0.02472 0.01395 -0.01975 0.06673 0.03931 -0.04787 0.04393 0.00765 -0.27126 -0.20449 -0.15768 0.46153 -0.89423 -0.66064 0.00895 -0.85811 0.07965 0.02917 -0.00799 0.00851 0.00047 0.00236 0.00151 0.00709 -0.00342 -0.04441 -0.03018 0.00435 -0.07557 0.09375 -0.05591 0.08905 -0.04108 0.00300 0.00059 -0.15568 -0.23993 -0.19457 0.07360 -0.11624 0.11435 -0.21960 -0.62862 1.40009 1.35411 -0.29663 0.27137 -0.09008 -0.86070 1.58084 0.36577 -1.56347 -0.46551 -0.11584 0.47502 0.69340 -0.39897 -0.14303 -0.49601 -0.28957 1.10149 0.81067 -0.64743 1.85532 0.73517 0.21335 2.04884 -0.36122 -0.08670 0.05670 -0.07407 -0.00027 -0.00048 -0.00010 0.04459 -0.02985 -0.13190 -0.06176 0.15892 -0.01216 -0.18788 0.10627 0.05185 -0.04079 0.01138 -0.05184 0.04562 0.01667 -0.01015 0.03665 0.00512 -0.04111 -0.02416 -0.08300 -0.03574 0.08731 0.03928 -0.02771 0.00607 0.11313 -0.00582 -0.06690 0.09694 -0.04360 -0.02284 0.06337 -0.00766 -0.05247 0.03154 0.02398 -0.25619 -0.18418 -0.12855 0.66812 0.51461 -0.81433 0.55459 0.71438 0.07200 0.02782 -0.00835 0.00904 0.00030 0.00217 0.00197 0.00240 -0.00589 -0.04927 -0.02565 0.07711 -0.02527 -0.10411 0.06414 0.01930 -0.04528 0.00244 -0.09458 0.10758 0.11402 -0.01377 0.30207 0.03530 -0.28555 -0.29575 -1.08092 -0.22009 1.27266 0.15596 -0.97636 0.18234 1.19997 -1.14344 0.08037 2.15184 0.34895 -0.08617 -0.00996 -0.66339 0.11752 0.26948 0.73117 -0.19622 1.23374 0.69489 -1.08310 -1.26463 1.09722 -0.99983 -1.96373 -0.21426 -0.07715 0.05707 -0.09661 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 H 1S 2S 6 H 1S 2S 7 H 1S 2S 8 H 1S 2S 9 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 H 1S|2S|6 H 1S|2S|7 H 1S|2S|8 H 1S|2S|9 H 1S|2S 1.21314 0.77295 0.99104 1.36639 1.30282 0.22207 0.56102 0.50734 0.02356 0.02942 0.02342 1.17441 0.81435 0.73094 0.68901 0.72134 0.93984 0.91035 0.02866 0.17344 0.22724 1.17426 0.81445 0.73849 0.57793 0.88617 0.85078 0.93207 0.15814 0.09392 0.21788 1.17426 0.81445 0.73849 0.57793 0.88615 0.85081 0.93206 0.15810 0.09397 0.21788 0.51115 0.20109 0.51184 0.24096 0.50943 0.22615 0.50943 0.22615 0.51184 0.24096 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 Br C C C H H H H H -0.013174 -0.409599 -0.444107 -0.444107 0.287759 0.247195 0.264418 0.264420 0.247195 0.00000 8.69515411e-01 2.40642598e-04 1.94520405e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.2101 0.0006 0.4944 2.2647 -36.0336 -34.4361 -32.2900 -0.0008 1.2018 0.0000 -1.7804 -0.1829 1.9633 -0.0008 1.2018 0.0000 47.5664 0.0267 6.5945 20.4329 0.0044 1.6100 16.9330 0.0065 0.0125 0.0010 -460.9299 -109.5915 -71.7723 -0.0600 7.9963 -0.0607 -0.0060 -9.1742 -0.0060 -96.2036 -93.0951 -28.9589 0.0033 -2.1495 -0.0210 0 -130.4845949 1.569E-9 3.118E-4 -1.3236607,-0.1359757,1.4596364,-0.0006226,0.8935436,-0.0000196 C01 [X(C3H5Br1)] 0.8695154 0.0002406 0.1945204 @ 0.000004624 0.000000298 -0.000181194 0.001278227 0.000001422 -0.000193286 -0.000430847 -0.000179128 0.000348346 -0.000425980 0.000178581 0.000348789 -0.000122878 0.000000453 -0.000129975 -0.000106731 -0.000183364 -0.000157704 -0.000044557 -0.000178327 0.000061995 -0.000044368 0.000177723 0.000061345 -0.000107490 0.000182343 -0.000158316 115.9361 AuxInfo=1/0/N:3,4,2,1/E:(1,2)/rA:9BrCCCHHHHH/rB:s1;s2;s2s3;s2;s3;s3;s4;s4;/rC:;;;;;;;;; Gaussian 09 GINC-KIMIK2131 CBGUSER 000078037 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 21 C1[X(C3H5Br)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 115.9361 0 1 AuxInfo=1/0/N:3,4,2,1/E:(1,2)/rA:9BrCCCHHHHH/rB:s1;s2;s2s3;s2;s3;s3;s4;s4;/rC:;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7824.inp" -scrdir="/scratch/" chk=000078037-Freq.chk nprocshared=8 mem=31GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000078037 1 2 3 4 5 6 7 8 9 79 12 12 12 1 1 1 1 1 78.9183361 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 1 1 1 1 1 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| 0.001335 0.000322 0.007413 0.003064 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -5.490126e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 99.3322752619 51 111 51 15 15 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 9 9 9 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 115.9361 AuxInfo=1/0/N:3,4,2,1/E:(1,2)/rA:9BrCCCHHHHH/rB:s1;s2;s2s3;s2;s3;s3;s4;s4;/rC:;;;;;;;;; 0.000000 1.991070 0.000000 3.048302 1.523698 0.000000 3.048289 1.523691 1.547701 0.000000 2.565303 1.092420 2.278685 2.278676 0.000000 3.952732 2.249541 1.094927 2.294354 2.579602 0.000000 3.117488 2.252915 1.093131 2.264839 3.157760 1.840825 0.000000 3.117472 2.252910 2.264841 1.093129 3.157750 3.172692 2.542201 0.000000 3.952722 2.249535 2.294346 1.094929 2.579589 2.626588 3.172686 1.840828 0.000000 C3H5Br C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 115.9361 AuxInfo=1/0/N:3,4,2,1/E:(1,2)/rA:9BrCCCHHHHH/rB:s1;s2;s2s3;s2;s3;s3;s4;s4;/rC:;;;;;;;;; 15.8323495 2.4095712 2.2968814 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= 561 NPrTT= 2640 LenC2= 562 LenP2D= 2315. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 51 RedAO= T EigKep= 1.02D-02 NBF= 51 NBsUse= 51 1.00D-06 EigRej= -1.00D+00 NBFU= 51 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= 51 51 51 51 51 MxSgAt= 9 MxSgA2= 9. 1 Closed 1 1 1 -130.408507645169 -130.426082784794 -0.017575139626 -130.483934891778 -0.057852106983 -130.483726875370 0.000208016408 -130.484554066049 -0.000827190679 -130.484596360915 -0.000042294866 -130.484596529808 -0.000000168894 -130.484596538070 -0.000000008262 -130.484596538379 -0.000000000308 -130.484596538382 -0.000000000003 -130.484596538383 -0.000000000001 -130.484596538 11 1.209416025505e+02 -4.958137682965e+02 1.450552939458e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=1776386. IVT= 27169 IEndB= 27169 NGot= 4160749568 MDV= 4159842599 LenX= 4159842599 LenY= 4159839557 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= 1326 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 9. Will process 10 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111 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= 4160749423 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=1750340. 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= 1326 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 30 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 29 vectors produced by pass 0 Test12= 1.80D-15 3.33D-09 XBig12= 7.42D+01 5.21D+00. AX will form 29 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 1.80D-15 3.33D-09 XBig12= 8.34D+00 9.16D-01. 27 vectors produced by pass 2 Test12= 1.80D-15 3.33D-09 XBig12= 8.66D-02 6.38D-02. 27 vectors produced by pass 3 Test12= 1.80D-15 3.33D-09 XBig12= 1.29D-05 9.61D-04. 10 vectors produced by pass 4 Test12= 1.80D-15 3.33D-09 XBig12= 8.00D-10 5.50D-06. 2 vectors produced by pass 5 Test12= 1.80D-15 3.33D-09 XBig12= 4.43D-14 4.15D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 122 with 30 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 43.20 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 62.806 0.001 33.957 -3.928 0.000 32.847 100.224 0.000 51.014 -9.616 0.000 50.744 (Enter /mnt/data/applications/G09/g09/l716.exe) PT57.800S 2017-06-13T14:59:40.000+02:00 -9.96307 -9.91990 -9.91983 -0.80809 -0.72234 -0.55625 -0.53851 -0.45817 -0.43170 -0.33982 -0.33488 -0.30715 -0.28711 -0.24119 -0.23088 -0.04937 0.03438 0.04062 0.05576 0.07749 0.10461 0.10660 0.11296 0.17573 0.21083 0.23333 0.24641 0.26191 0.27284 0.27770 0.31511 0.32100 0.34364 0.40528 0.40917 0.42952 0.44037 0.46784 0.47694 0.62425 0.89947 0.92049 1.00423 1.09604 1.11988 1.14657 1.18094 6.25940 22.38116 22.57457 22.58629 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 Br C C C H H H H H -0.013163 -0.409609 -0.444114 -0.444114 0.287762 0.247194 0.264425 0.264426 0.247194 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 Br C C C -0.013163 -0.121848 0.067505 0.067506 0.00000 -8.78841095e-01 6.11239678e-06 1.46722203e-01 6.28059133e+01 7.45642356e-04 3.39571927e+01 -3.92764698e+00 -1.64951577e-04 3.28472751e+01 -0.0004 -0.0002 0.0001 8.1566 13.6269 32.4525 255.7318 292.4526 506.5716 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 255.7297 292.4401 506.5713 746.8880 803.0754 852.4874 924.0039 1043.1491 1054.5495 1070.0145 1089.0147 1155.3960 1209.4986 1258.9293 1434.6459 1455.8523 3097.7362 3105.0696 3172.1212 3199.8772 3216.7702 4.0218 2.6484 3.2838 1.1235 1.2063 3.4874 3.9676 1.2146 1.2490 1.1722 1.2654 1.3815 1.7862 1.7629 1.0829 1.2356 1.0521 1.0622 1.0938 1.1164 1.1133 0.1550 0.1334 0.4965 0.3693 0.4584 1.4932 1.9958 0.7787 0.8184 0.7907 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0.000042056 -0.000047463 0.000186786 0.000041331 -0.000112762 0.000180527 -0.000156221 115.9361 AuxInfo=1/0/N:3,4,2,1/E:(1,2)/rA:9BrCCCHHHHH/rB:s1;s2;s2s3;s2;s3;s3;s4;s4;/rC:;;;;;;;;;