Gaussian 09 GINC-KIMIK2102 CBGUSER 000007279 EM64L-G09RevD.01 14-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 275.74409999999995 0 1 AuxInfo=1/0/N:5,6,4,2,3,1/E:(1,2)(4,5)/rA:11BrBrBrCCCHHHHH/rB:;;s1;s2s4;s3s4;s4;s5;s5;s6;s6;/rC:;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24600.inp" -scrdir="/scratch/" chk=000007279.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 000007279 1 2 3 4 5 6 7 8 9 10 11 79 79 79 12 12 12 1 1 1 1 1 78.9183361 78.9183361 78.9183361 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 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 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 1 2 3 4 4 4 5 5 6 6 4 5 6 5 6 7 8 9 10 11 1.9727 1.9533 1.9534 1.523 1.5232 1.0954 1.0945 1.0938 1.0944 1.0939 estimate D2E/DX2|estimate D2E/DX2|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 5 5 6 2 2 2 4 4 8 3 3 3 4 4 10 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 5 6 7 6 7 7 4 8 9 8 9 9 4 10 11 10 11 11 108.7885 108.7771 105.1152 110.6188 111.6626 111.6595 111.1565 106.0034 105.9544 112.7067 111.5152 109.1417 111.1447 106.0102 105.9568 112.708 111.5117 109.1473 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 1 6 6 6 7 7 7 1 1 1 5 5 5 7 7 7 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 2 8 9 2 8 9 2 8 9 3 10 11 3 10 11 3 10 11 60.9343 -57.9078 178.9281 -179.6412 61.5167 -61.6473 -54.6282 -173.4703 63.3656 -60.9179 57.9256 -178.9047 179.6508 -61.5058 61.6639 54.636 173.4795 -63.3508 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 56 100 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= 946 NPrTT= 4101 LenC2= 946 LenP2D= 3578. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 73 RedAO= T EigKep= 6.92D-03 NBF= 73 NBsUse= 73 1.00D-06 EigRej= -1.00D+00 NBFU= 73 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 56 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00425 0.00460 0.04550 0.04985 0.05392 0.05437 0.05665 0.05700 0.09130 0.14940 0.15643 0.15874 0.15983 0.16000 0.16000 0.16342 0.17312 0.21805 0.22297 0.23285 0.30070 0.31562 0.34224 0.34279 0.34300 0.34369 0.34495 RFO step: Lambda=-8.11570256D-07. 1 2 3 0.00217630 0.00000216 0.00000000 0.00000210 0.00000048 0.00000048 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 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 3.83180 3.80909 3.80909 2.90013 2.90013 2.08134 2.07928 2.08551 2.07928 2.08551 1.92062 1.92058 1.81834 1.91739 1.94245 1.94246 1.96359 1.84806 1.82380 1.96310 1.92759 1.93157 1.96357 1.84805 1.82382 1.96310 1.92761 1.93157 1.21188 -0.87339 -3.04090 -2.95411 1.24380 -0.92370 -0.79471 -2.87999 1.23569 -1.21192 0.87332 3.04084 2.95404 -1.24390 0.92362 0.79465 2.87990 -1.23577 0.00044 0.00012 0.00012 -0.00005 -0.00005 -0.00003 -0.00002 -0.00002 -0.00002 -0.00002 -0.00003 -0.00003 0.00008 0.00011 -0.00006 -0.00007 0.00009 0.00000 -0.00007 0.00002 0.00000 -0.00005 0.00009 0.00000 -0.00007 0.00002 0.00000 -0.00005 0.00006 -0.00003 0.00002 0.00007 -0.00001 0.00004 0.00002 -0.00006 -0.00002 -0.00006 0.00002 -0.00002 -0.00007 0.00001 -0.00004 -0.00002 0.00007 0.00002 0.00030 0.00043 0.00043 0.00007 0.00007 0.00000 -0.00001 -0.00002 -0.00001 -0.00002 -0.00015 -0.00015 -0.00031 0.00050 0.00003 0.00003 -0.00035 -0.00017 0.00000 0.00016 0.00021 0.00012 -0.00035 -0.00017 0.00000 0.00016 0.00021 0.00012 0.00094 0.00129 0.00086 0.00097 0.00133 0.00090 0.00139 0.00175 0.00132 -0.00093 -0.00128 -0.00085 -0.00097 -0.00132 -0.00089 -0.00138 -0.00174 -0.00131 0.00234 0.00018 0.00019 -0.00030 -0.00029 -0.00007 -0.00007 -0.00005 -0.00007 -0.00005 -0.00004 -0.00002 0.00109 0.00015 -0.00057 -0.00057 0.00041 0.00055 -0.00061 0.00041 -0.00024 -0.00057 0.00043 0.00056 -0.00063 0.00041 -0.00025 -0.00057 0.00187 0.00059 0.00121 0.00193 0.00064 0.00126 0.00091 -0.00038 0.00024 -0.00190 -0.00059 -0.00122 -0.00194 -0.00062 -0.00125 -0.00092 0.00040 -0.00023 0.00263 0.00062 0.00062 -0.00024 -0.00023 -0.00007 -0.00007 -0.00006 -0.00007 -0.00006 -0.00019 -0.00017 0.00077 0.00065 -0.00054 -0.00054 0.00007 0.00037 -0.00061 0.00057 -0.00003 -0.00045 0.00008 0.00038 -0.00062 0.00057 -0.00005 -0.00045 0.00281 0.00188 0.00207 0.00290 0.00197 0.00216 0.00230 0.00136 0.00156 -0.00283 -0.00187 -0.00207 -0.00290 -0.00194 -0.00215 -0.00230 -0.00134 -0.00154 3.83443 3.80971 3.80971 2.89990 2.89990 2.08126 2.07921 2.08545 2.07921 2.08545 1.92042 1.92042 1.81912 1.91804 1.94191 1.94192 1.96365 1.84844 1.82320 1.96367 1.92756 1.93112 1.96365 1.84844 1.82320 1.96367 1.92756 1.93112 1.21469 -0.87152 -3.03882 -2.95121 1.24577 -0.92154 -0.79242 -2.87862 1.23725 -1.21475 0.87145 3.03876 2.95114 -1.24584 0.92147 0.79235 2.87856 -1.23732 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000435 0.000083 0.006660 0.002176 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.203863e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 1 2 3 4 4 4 5 5 6 6 4 5 6 5 6 7 8 9 10 11 2.0277 2.0157 2.0157 1.5347 1.5347 1.1014 1.1003 1.1036 1.1003 1.1036 -DE/DX = 0.0004|-DE/DX = 0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 1 1 1 5 5 6 2 2 2 4 4 8 3 3 3 4 4 10 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 5 6 7 6 7 7 4 8 9 8 9 9 4 10 11 10 11 11 110.0432 110.0413 104.1834 109.8582 111.2944 111.2947 112.5053 105.8863 104.4963 112.4775 110.4427 110.6708 112.504 105.8858 104.4973 112.4773 110.4438 110.6707 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 1 1 1 6 6 6 7 7 7 1 1 1 5 5 5 7 7 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 2 8 9 2 8 9 2 8 9 3 10 11 3 10 11 3 10 69.4356 -50.0418 -174.2306 -169.2578 71.2648 -52.924 -45.5337 -165.0112 70.8001 -69.438 50.0377 174.227 169.2543 -71.27 52.9193 45.5304 165.0061 -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 = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001 1 0 0 0 0 0 0 0 0 0 0 0 275.74409999999995 AuxInfo=1/0/N:5,6,4,2,3,1/E:(1,2)(4,5)/rA:11BrBrBrCCCHHHHH/rB:;;s1;s2s4;s3s4;s4;s5;s5;s6;s6;/rC:;;;;;;;;;;; 0.000000 3.420432 0.000000 3.419831 5.737400 0.000000 1.972658 2.877919 2.877919 0.000000 2.854145 1.953334 4.264432 1.522994 0.000000 2.854108 4.264590 1.953373 1.523207 2.504700 0.000000 2.493642 3.022754 3.022718 1.095413 2.179706 2.179855 0.000000 3.027267 2.488454 4.626404 2.191913 1.094541 2.799783 3.101662 0.000000 3.856752 2.487286 4.602843 2.176677 1.093836 2.782873 2.562246 1.783162 0.000000 3.027332 4.626513 2.488512 2.192030 2.799719 1.094426 3.101710 2.651300 3.179635 0.000000 3.856782 4.602969 2.487403 2.176876 2.783039 1.093908 2.562287 3.180011 2.614400 1.783189 0.000000 1.9794838 0.3690478 0.3212907 -0.74673 -0.69617 -0.62725 -0.56537 -0.47238 -0.43932 -0.42384 -0.41844 -0.36500 -0.35148 -0.34305 -0.26792 -0.26775 -0.25624 -0.25296 -0.24902 -0.23445 -0.08344 -0.04614 -0.02848 0.01473 0.01611 0.02364 0.04110 0.04765 0.05111 0.07280 0.07570 0.07674 0.11172 0.11835 0.13762 0.15947 0.16628 0.17689 0.18840 0.23103 0.26720 0.28597 0.30924 0.31101 0.35501 0.37810 0.38390 0.39222 0.41143 0.43648 0.44106 0.45728 0.46191 0.46715 0.49336 0.50110 0.52723 0.74042 0.90524 0.95501 1.01673 1.05138 1.07767 1.09610 1.21467 5.87247 6.88452 7.37005 22.42245 22.54995 22.59473 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 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 -9.99010 -9.97598 -9.97596 -0.82392 -0.77686 -0.74673 -0.69617 -0.62725 -0.56537 -0.47238 -0.43932 -0.42384 -0.41844 -0.36500 -0.35148 -0.34305 -0.26792 -0.26775 -0.25624 -0.25296 -0.24902 -0.23445 -0.08344 -0.04614 -0.02848 0.01473 0.01611 0.02364 0.04110 0.04765 0.05111 0.07280 0.07570 0.07674 0.11172 0.11835 0.13762 0.15947 0.16628 0.17689 0.18840 0.23103 0.26720 0.28597 0.30924 0.31101 0.35501 0.37810 0.38390 0.39222 0.41143 0.43648 0.44106 0.45728 0.46191 0.46715 0.49336 0.50110 0.52723 0.74042 0.90524 0.95501 1.01673 1.05138 1.07767 1.09610 1.21467 5.87247 6.88452 7.37005 22.42245 22.54995 22.59473 -0.00003 -0.00013 -0.00039 0.22691 -0.00012 0.40193 0.34776 -0.00001 -0.16781 -0.12201 0.00008 -0.07595 -0.00002 0.01349 0.00000 -0.07772 0.00065 0.01707 -0.00775 0.00002 -0.01487 -0.00002 -0.07854 -0.17064 0.00000 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-0.13741 0.11215 -0.02479 -0.14288 -0.02844 0.04932 0.11785 -0.07702 -0.01529 0.04575 -0.01820 0.04190 0.02232 0.03087 0.05732 0.02113 -0.01595 -0.01047 0.02372 -0.02412 -0.02193 0.01499 0.00923 0.03204 0.00008 0.00414 -0.03974 -0.04221 0.11563 0.03999 0.09452 -0.01258 -0.04657 -0.12445 -0.01266 -0.06891 0.00891 0.03013 0.03566 0.04836 -0.00969 -0.03312 -0.02521 0.01775 -0.02354 0.01903 -0.02827 0.00609 0.01866 -0.01534 -0.26480 -0.38121 -0.22770 0.74048 0.45738 -0.93278 0.49611 0.36590 0.18515 0.07485 0.00685 0.02089 0.01378 -0.00243 0.00039 0.00415 0.00140 -0.01385 0.00980 0.00798 -0.00511 0.01726 -0.02805 -0.05372 0.04474 -0.02791 -0.06170 -0.04489 0.05550 0.08784 -0.12347 -0.02406 0.11647 -0.04084 0.09682 0.00159 0.05423 0.13241 0.03010 -0.16188 -0.12410 0.35269 -0.18834 -0.25374 0.13351 0.01158 -0.11827 -0.00226 0.35898 -0.69661 -1.09907 1.26077 0.35054 1.43280 -1.09727 0.10169 -1.47868 -0.30865 -0.51532 -0.33616 -0.81418 -0.11059 -0.27371 0.37310 -0.09404 -0.23565 -0.20257 -0.33632 0.18924 0.49250 -0.42991 -0.08752 0.47413 -0.41853 1.11223 1.50937 -1.45671 -1.14102 1.08823 -1.35563 -0.22612 -0.45111 -0.63305 -0.06776 -0.08600 -0.16053 0.06367 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 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 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 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 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 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|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 1.21439 0.76892 1.37652 0.95157 1.32586 0.52700 0.18471 0.49835 0.02614 0.02151 0.02568 1.21370 0.76925 1.05972 1.29054 1.30660 0.27762 0.46145 0.48756 0.02095 0.01925 0.02082 1.21370 0.76925 1.05978 1.29049 1.30657 0.27768 0.46142 0.48755 0.02094 0.01924 0.02082 1.17447 0.81405 0.72839 0.69050 0.86983 0.74541 0.95169 0.06789 0.08265 0.26169 1.17437 0.81415 0.72495 0.79599 0.77443 0.91413 0.94042 0.08301 0.22191 0.25108 1.17437 0.81415 0.72495 0.79601 0.77437 0.91406 0.94045 0.08308 0.22189 0.25107 0.50964 0.14963 0.50949 0.18119 0.51113 0.19308 0.50954 0.18111 0.51110 0.19314 0.0000 2.9872 0.8617 3.1090 -73.3297 -62.6923 -63.2539 0.0013 -0.0002 1.2704 -6.9044 3.7330 3.1714 0.0013 -0.0002 1.2704 0.0025 44.3281 12.6283 -0.0029 6.7025 1.8210 0.0000 15.1418 5.3108 -0.0004 -1727.4117 -402.4518 -148.6508 0.0041 -0.0093 0.0056 2.7485 -0.0070 15.0381 -357.8846 -309.5293 -99.8410 17.4530 -0.0041 -0.0007 0 0 0 0 0 0 0 0 0 0 0 275.74409999999995 AuxInfo=1/0/N:5,6,4,2,3,1/E:(1,2)(4,5)/rA:11BrBrBrCCCHHHHH/rB:;;s1;s2s4;s3s4;s4;s5;s5;s6;s6;/rC:;;;;;;;;;;; 0.000000 3.689357 0.000000 3.689320 5.877457 0.000000 2.027699 2.964182 2.964160 0.000000 2.932554 2.015684 4.339081 1.534683 0.000000 2.932519 4.339102 2.015684 1.534682 2.512096 0.000000 2.533588 3.027727 3.027674 1.101396 2.189982 2.189985 0.000000 3.032949 2.547127 4.805641 2.203888 1.100308 2.882422 3.106465 0.000000 3.931465 2.528755 4.544956 2.180896 1.103605 2.704407 2.609108 1.812710 0.000000 3.032863 4.805663 2.547118 2.203884 2.882464 1.100308 3.106458 2.825450 3.184722 0.000000 3.931443 4.544994 2.528769 2.180909 2.704388 1.103605 2.609158 3.184616 2.426587 1.812709 0.000000 1.5408815 0.3503786 0.2970192 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= 73 73 73 73 73 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 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= 946 NPrTT= 4101 LenC2= 946 LenP2D= 3562. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 73 RedAO= T EigKep= 7.03D-03 NBF= 73 NBsUse= 73 1.00D-06 EigRej= -1.00D+00 NBFU= 73 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= 73 73 73 73 73 MxSgAt= 11 MxSgA2= 11. 1 Closed 1 1 1 -157.192281293287 -157.200760098557 -0.008478805270 -157.268177078378 -0.067416979821 -157.271638264447 -0.003461186069 -157.272456257128 -0.000817992681 -157.272516291821 -0.000060034693 -157.272516889982 -0.000000598161 -157.272516935741 -0.000000045759 -157.272516936478 -0.000000000738 -157.272516936524 -0.000000000046 -157.272516936526 -0.000000000002 -157.272516936526 0.000000000000 -157.272516937 12 1.301803533532e+02 -6.995662708264e+02 2.370072501081e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=4578960. IVT= 35581 IEndB= 35581 NGot= 2818572288 MDV= 2814887657 LenX= 2814887657 LenY= 2814881887 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= 2701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 1.60260945e-05 1.17526675e+00 3.39033540e-01 1 2 3 4 5 6 7 8 9 10 11 35 35 35 6 6 6 1 1 1 1 1 0.000016696 -0.020918876 0.005290072 0.020921203 -0.004075148 -0.008451750 -0.020919894 -0.004052949 -0.008440532 -0.000074731 0.007896989 0.003818518 -0.006078760 0.005568950 0.004319656 0.006147881 0.005577188 0.004167531 -0.000003870 0.000884575 -0.004043941 -0.002175457 -0.001520924 0.004435849 -0.001432698 0.006109132 -0.002809223 0.002167896 -0.001530583 0.004508075 0.001431734 0.006061646 -0.002794256 0.020921203 0.007650638 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -157.278849028444 -157.279065955017 -0.000216926574 -157.279053508220 0.000012446797 -157.279072266715 -0.000018758495 -157.279072415585 -0.000000148870 -157.279072437280 -0.000000021696 -157.279072439744 -0.000000002464 -157.279072439770 -0.000000000026 -157.279072439771 -0.000000000001 -157.279072440 9 1.299204772045e+02 -6.916760658134e+02 2.332211256285e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=4578960. IVT= 35581 IEndB= 35581 NGot= 2818572288 MDV= 2814887657 LenX= 2814887657 LenY= 2814881887 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= 2701 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 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 -9.997423 -9.984305 -9.984291 -0.812329 -0.766238 -0.742983 -0.698915 -0.631435 -0.565501 -0.469630 -0.432092 -0.424913 -0.417163 -0.358801 -0.348690 -0.342193 -0.266645 -0.263058 -0.259263 -0.255614 -0.251395 -0.245615 -0.097079 -0.068977 -0.045924 0.015808 0.018144 0.019158 0.036942 0.047140 0.048274 0.068623 0.072380 0.075842 0.106481 0.109171 0.129849 0.155343 0.169769 0.171006 0.175998 0.229006 0.274295 0.286329 0.302319 0.308213 0.360881 0.373530 0.381956 0.385426 0.408869 0.434123 0.438588 0.452681 0.456990 0.475315 0.485289 0.501673 0.540397 0.720444 0.897094 0.946623 1.007654 1.044800 1.060171 1.095878 1.190546 5.865907 6.545652 7.079694 22.408468 22.536082 22.578904 15.959780 15.957553 15.959076 1.034480 0.705944 0.596551 0.886542 1.271086 1.224069 0.896479 1.077601 1.007304 1.003164 1.022477 0.996126 0.968344 0.700602 0.739429 0.702923 0.761483 0.742538 0.746690 1.260172 1.353172 1.386809 0.313418 0.353088 0.434490 0.315306 0.386385 0.244226 0.266875 0.347854 0.322788 0.952371 1.080721 0.949621 1.085459 1.089708 0.981149 1.273012 1.365447 1.025850 1.291696 1.582804 1.305564 1.404320 1.399066 1.975869 1.910761 1.236952 0.980824 1.262744 1.044499 1.238247 1.138342 1.119298 1.131374 1.168005 2.331695 3.042459 3.095416 2.763896 2.781738 2.471959 2.578924 2.634064 2.902065 3.106848 3.229240 57.396510 57.395127 57.369555 1.299204772045D+02 PT390.700S 2017-04-14T22:43:38.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 Br Br Br C C C H H H H H 0.079353 0.072547 0.072549 -0.386581 -0.694429 -0.694398 0.340725 0.309318 0.295799 0.309354 0.295763 0.00000 -0.74298 -0.69891 -0.63144 -0.56550 -0.46963 -0.43209 -0.42491 -0.41716 -0.35880 -0.34869 -0.34219 -0.26664 -0.26306 -0.25926 -0.25561 -0.25139 -0.24562 -0.09708 -0.06898 -0.04592 0.01581 0.01814 0.01916 0.03694 0.04714 0.04827 0.06862 0.07238 0.07584 0.10648 0.10917 0.12985 0.15534 0.16977 0.17101 0.17600 0.22901 0.27429 0.28633 0.30232 0.30821 0.36088 0.37353 0.38196 0.38543 0.40887 0.43412 0.43859 0.45268 0.45699 0.47531 0.48529 0.50167 0.54040 0.72044 0.89709 0.94662 1.00765 1.04480 1.06017 1.09588 1.19055 5.86591 6.54565 7.07969 22.40847 22.53608 22.57890 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 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 -9.99742 -9.98431 -9.98429 -0.81233 -0.76624 -0.74298 -0.69891 -0.63144 -0.56550 -0.46963 -0.43209 -0.42491 -0.41716 -0.35880 -0.34869 -0.34219 -0.26664 -0.26306 -0.25926 -0.25561 -0.25139 -0.24562 -0.09708 -0.06898 -0.04592 0.01581 0.01814 0.01916 0.03694 0.04714 0.04827 0.06862 0.07238 0.07584 0.10648 0.10917 0.12985 0.15534 0.16977 0.17101 0.17600 0.22901 0.27429 0.28633 0.30232 0.30821 0.36088 0.37353 0.38196 0.38543 0.40887 0.43412 0.43859 0.45268 0.45699 0.47531 0.48529 0.50167 0.54040 0.72044 0.89709 0.94662 1.00765 1.04480 1.06017 1.09588 1.19055 5.86591 6.54565 7.07969 22.40847 22.53608 22.57890 -0.00002 0.00000 -0.00040 0.21775 0.00000 0.40591 0.36123 -0.00001 -0.15410 -0.11448 0.00001 0.05911 -0.00001 -0.02478 0.00001 -0.07628 0.01017 0.00000 -0.00061 0.00000 -0.01005 0.00000 -0.04873 -0.16701 0.00001 -0.01746 0.00000 0.01383 0.08648 0.00000 0.00000 -0.01000 -0.05092 -0.00001 0.00001 0.03695 -0.00851 0.00000 0.01933 -0.00006 -0.03007 -0.01472 0.06102 0.00000 0.00001 0.02568 -0.11513 0.00002 0.13110 0.00001 0.03711 0.00000 -0.00433 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-0.27193 1.04356 -1.53785 0.56201 1.66433 -1.10756 1.18937 -1.02193 -0.04361 -0.01027 -0.10032 -0.10568 -0.14425 0.03472 -0.00025 -0.00023 -0.00040 0.04642 0.04038 -0.01857 -0.04796 -0.09564 -0.08868 -0.13646 -0.13206 0.01962 -0.12704 0.06003 0.05739 0.10298 -0.02282 0.07138 0.02878 0.00503 0.04672 -0.02204 0.02365 0.06142 -0.02272 -0.00232 0.01967 0.02673 -0.02357 -0.02266 -0.01831 0.01384 0.02835 -0.01228 0.01277 -0.04688 -0.03930 -0.09888 0.01766 0.12425 -0.02854 -0.03918 -0.12054 -0.00575 0.06108 0.00462 0.01756 -0.03592 0.04462 0.00676 -0.05292 -0.00843 -0.02729 -0.00566 -0.03186 -0.01527 0.00705 -0.03622 0.00667 -0.27083 -0.45496 0.23569 0.77278 0.37825 0.38306 0.98850 0.23742 0.14260 0.10987 0.00304 0.02094 0.01205 -0.00342 0.00017 0.00322 0.00277 -0.01428 -0.00899 0.00666 -0.00730 -0.01583 -0.03223 -0.06597 -0.06217 0.02802 -0.05877 0.07047 0.05872 0.08182 -0.04433 0.11570 0.08384 0.02177 0.10985 -0.00418 0.05727 0.14252 -0.02651 -0.04711 0.15846 0.41991 -0.20590 -0.17757 -0.21069 -0.09137 -0.04601 -0.07396 -0.17507 -0.83706 -1.05156 -0.99085 -0.41693 1.60239 -0.97623 0.22309 -1.36451 -0.28689 0.41317 -0.21802 -0.63936 0.03749 -0.40941 -0.39257 0.01785 -0.26029 -0.10016 0.25026 -0.04740 0.54709 -0.44626 0.12997 -0.52057 -0.43562 1.26324 -1.43275 -1.40214 -0.83991 -0.00702 -1.77889 0.17370 -0.20089 -0.60868 -0.00063 -0.08812 -0.14563 0.07607 -0.00033 0.00021 -0.00037 0.04507 -0.03958 -0.01219 -0.03708 0.09711 -0.10478 0.10036 0.04444 -0.06560 -0.18203 0.10320 -0.03450 -0.08875 -0.01215 0.03289 -0.05294 0.05532 -0.00851 -0.01625 -0.01597 -0.04514 0.02007 0.02541 -0.02261 0.02169 -0.01228 0.00850 -0.02010 -0.01292 -0.00894 0.02763 -0.02509 0.00440 -0.07796 -0.12230 -0.01699 -0.06599 0.08946 -0.07560 0.02526 -0.05978 0.01183 -0.07594 0.02081 0.04893 0.01443 0.03372 -0.06245 -0.00639 -0.05423 -0.00158 0.02646 -0.02025 0.01574 0.02557 -0.01035 -0.24858 -0.34359 -0.28721 -0.12126 -0.78855 -0.93189 0.44592 0.57078 0.13094 0.04304 -0.01432 0.02432 -0.01264 0.00060 0.00089 -0.00310 0.00232 -0.00440 0.00847 0.00867 -0.00388 0.01278 -0.02324 0.03625 0.03332 -0.02955 -0.08664 0.09198 -0.03591 -0.05492 0.00648 0.07124 -0.12521 0.07545 -0.00688 -0.01548 -0.04045 -0.10088 0.01991 0.20869 -0.20785 0.20639 -0.25260 0.00000 -0.27411 0.06583 0.17035 0.21349 0.02420 -0.13360 -0.93426 -1.49673 0.55725 -1.05632 1.49543 -0.06084 0.87705 -0.44412 0.29759 -0.16332 0.79740 0.04243 -0.00371 0.75631 -0.59702 -0.36357 -0.28988 -0.30377 -0.03480 -0.52644 0.40123 -0.18875 0.25568 -0.27199 1.04357 1.53766 0.56228 1.66499 1.10688 -1.18922 -1.02200 -0.04360 -0.01033 0.10033 -0.10568 0.14426 0.03472 -0.00025 0.00022 -0.00041 0.04642 -0.04038 -0.01857 -0.04796 0.09564 -0.08868 -0.13646 0.13207 0.01964 0.12703 0.06003 -0.05743 0.10296 -0.02283 -0.07138 0.02877 -0.00502 0.04672 0.02204 0.02365 0.06142 0.02272 -0.00231 -0.01966 0.02673 -0.02356 0.02266 0.01831 0.01383 0.02835 0.01228 -0.01279 -0.04688 -0.03928 0.09888 0.01709 -0.12436 -0.02846 -0.03919 -0.12054 0.00576 -0.06108 0.00463 0.01757 0.03593 0.04461 -0.00675 -0.05292 0.00843 -0.02729 -0.00565 0.03186 -0.01527 0.00706 0.03622 -0.00668 -0.27083 -0.45493 -0.23583 0.77266 0.37810 -0.38328 -0.98858 0.23730 0.14261 0.10987 -0.00303 0.02094 -0.01205 -0.00342 0.00017 -0.00315 0.00285 -0.01428 0.00899 0.00666 -0.00730 0.01583 -0.03224 -0.06597 0.06217 0.02802 0.05875 0.07047 -0.05875 0.08180 -0.04435 -0.11571 0.08383 -0.02175 0.10986 0.00419 0.05727 0.14251 0.02649 -0.04707 -0.15834 0.41994 -0.20585 0.17763 0.21069 -0.09141 -0.04605 0.07395 0.17476 -0.83714 -1.05132 0.99113 -0.42444 -1.60109 -0.97513 0.22299 -1.36458 0.28704 -0.41324 -0.21790 -0.63944 -0.03743 -0.40948 0.39234 0.01792 0.26033 -0.10016 0.25027 0.04734 0.54712 -0.44629 -0.13001 0.52057 -0.43561 1.26319 1.43296 -1.40186 -0.83973 0.00747 1.77905 0.17389 -0.20088 -0.60871 0.00060 -0.08812 0.14561 0.07608 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 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 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 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 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 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|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 1.21531 0.76984 1.37297 0.95881 1.31505 0.53515 0.20905 0.50083 0.02704 0.02124 0.02628 1.21506 0.76935 1.04584 1.32510 1.27506 0.28598 0.50371 0.47278 0.02084 0.02125 0.02104 1.21506 0.76935 1.04584 1.32514 1.27503 0.28598 0.50374 0.47274 0.02084 0.02125 0.02104 1.17454 0.81407 0.73003 0.69929 0.86127 0.73091 0.94316 0.04540 0.08792 0.26269 1.17445 0.81416 0.72698 0.80113 0.75748 0.91337 0.91983 0.09483 0.20726 0.24166 1.17445 0.81416 0.72698 0.80113 0.75748 0.91338 0.91981 0.09484 0.20726 0.24164 0.50585 0.16069 0.50621 0.18716 0.50702 0.20875 0.50621 0.18716 0.50702 0.20875 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 Br Br Br C C C H H H H H 0.048425 0.043980 0.043980 -0.349282 -0.651147 -0.651147 0.333457 0.306631 0.284234 0.306636 0.284233 0.00000 6.46173382e-05 1.15029059e+00 4.16247330e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0002 2.9237 1.0580 3.1093 -73.5596 -63.5023 -63.3113 0.0008 -0.0004 1.5234 -6.7686 3.2888 3.4798 0.0008 -0.0004 1.5234 -0.0032 34.2985 19.9215 0.0004 3.9935 3.7177 -0.0011 10.7816 8.6599 0.0001 -1792.8843 -434.7513 -187.5823 0.0419 -0.0256 0.0516 22.7975 -0.0260 37.3233 -385.3668 -321.2309 -111.7586 24.3403 -0.0125 0.0158 0 -157.2790724 7.12E-9 1.212E-4 -5.0322639,2.4451174,2.5871465,0.0006155,-0.0002637,1.1326024 C01 [X(C3H5Br3)] 0.0000646 1.1502906 0.4162473 @ 0.000001531 -0.000397101 0.000188073 0.000112874 0.000018678 -0.000077470 -0.000114009 0.000020054 -0.000077850 0.000000980 0.000396061 -0.000031658 -0.000094185 -0.000148100 -0.000026148 0.000092565 -0.000147929 -0.000025521 0.000000057 0.000128158 0.000020422 -0.000025502 0.000075559 -0.000011390 0.000019141 -0.000010545 0.000027004 0.000026112 0.000076098 -0.000011251 -0.000019563 -0.000010933 0.000025790 275.74409999999995 AuxInfo=1/0/N:5,6,4,2,3,1/E:(1,2)(4,5)/rA:11BrBrBrCCCHHHHH/rB:;;s1;s2s4;s3s4;s4;s5;s5;s6;s6;/rC:;;;;;;;;;;; Gaussian 09 GINC-KIMIK2133 CBGUSER 000007279 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 27 C1[X(C3H5Br3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 275.74409999999995 0 1 AuxInfo=1/0/N:5,6,4,2,3,1/E:(1,2)(4,5)/rA:11BrBrBrCCCHHHHH/rB:;;s1;s2s4;s3s4;s4;s5;s5;s6;s6;/rC:;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9649.inp" -scrdir="/scratch/" chk=000007279-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 000007279 1 2 3 4 5 6 7 8 9 10 11 79 79 79 12 12 12 1 1 1 1 1 78.9183361 78.9183361 78.9183361 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 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 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| 0.000410 0.000122 0.002579 0.000842 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.092532e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 171.2553916159 73 149 73 22 22 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 0 275.74409999999995 AuxInfo=1/0/N:5,6,4,2,3,1/E:(1,2)(4,5)/rA:11BrBrBrCCCHHHHH/rB:;;s1;s2s4;s3s4;s4;s5;s5;s6;s6;/rC:;;;;;;;;;;; 0.000000 3.689357 0.000000 3.689320 5.877457 0.000000 2.027699 2.964182 2.964160 0.000000 2.932554 2.015684 4.339081 1.534683 0.000000 2.932519 4.339102 2.015685 1.534681 2.512095 0.000000 2.533588 3.027727 3.027674 1.101395 2.189982 2.189984 0.000000 3.032949 2.547127 4.805641 2.203888 1.100309 2.882422 3.106465 0.000000 3.931465 2.528755 4.544956 2.180896 1.103605 2.704406 2.609109 1.812710 0.000000 3.032862 4.805663 2.547119 2.203884 2.882464 1.100308 3.106457 2.825450 3.184722 0.000000 3.931444 4.544994 2.528770 2.180908 2.704387 1.103605 2.609158 3.184616 2.426587 1.812709 0.000000 C3H5Br3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 275.74409999999995 AuxInfo=1/0/N:5,6,4,2,3,1/E:(1,2)(4,5)/rA:11BrBrBrCCCHHHHH/rB:;;s1;s2s4;s3s4;s4;s5;s5;s6;s6;/rC:;;;;;;;;;;; 1.5408815 0.3503786 0.2970192 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= 946 NPrTT= 4101 LenC2= 946 LenP2D= 3562. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 73 RedAO= T EigKep= 7.03D-03 NBF= 73 NBsUse= 73 1.00D-06 EigRej= -1.00D+00 NBFU= 73 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= 73 73 73 73 73 MxSgAt= 11 MxSgA2= 11. 1 Closed 1 1 1 -157.208386165579 -157.212275284318 -0.003889118739 -157.274028498802 -0.061753214484 -157.278026720861 -0.003998222059 -157.278977159409 -0.000950438548 -157.279043575298 -0.000066415889 -157.279044426004 -0.000000850706 -157.279044485028 -0.000000059025 -157.279044486442 -0.000000001414 -157.279044486495 -0.000000000053 -157.279044486496 0.000000000000 -157.279044486 11 1.299206372054e+02 -6.916763596755e+02 2.332212863677e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=4579076. IVT= 35697 IEndB= 35697 NGot= 4160749568 MDV= 4157064821 LenX= 4157064821 LenY= 4157059051 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= 2701 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= 4160749381 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=4545169. 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= 2701 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= 3.12D-15 2.78D-09 XBig12= 1.26D+02 8.16D+00. AX will form 33 AO Fock derivatives at one time. 33 vectors produced by pass 1 Test12= 3.12D-15 2.78D-09 XBig12= 2.12D+01 1.12D+00. 33 vectors produced by pass 2 Test12= 3.12D-15 2.78D-09 XBig12= 8.53D-02 8.23D-02. 33 vectors produced by pass 3 Test12= 3.12D-15 2.78D-09 XBig12= 3.18D-05 8.68D-04. 24 vectors produced by pass 4 Test12= 3.12D-15 2.78D-09 XBig12= 2.13D-09 9.31D-06. 3 vectors produced by pass 5 Test12= 3.12D-15 2.78D-09 XBig12= 1.68D-13 6.24D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 159 with 36 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 76.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 105.108 0.000 71.639 0.000 -5.327 52.681 153.977 0.000 122.682 0.000 -13.003 86.112 (Enter /mnt/data/applications/G09/g09/l716.exe) PT118S 2017-04-14T22:44:04.000+02:00 -9.99742 -9.98430 -9.98429 -0.81232 -0.76624 -0.74298 -0.69891 -0.63143 -0.56550 -0.46963 -0.43209 -0.42491 -0.41716 -0.35880 -0.34869 -0.34219 -0.26664 -0.26305 -0.25926 -0.25561 -0.25139 -0.24561 -0.09707 -0.06897 -0.04592 0.01581 0.01815 0.01915 0.03694 0.04713 0.04828 0.06863 0.07238 0.07585 0.10648 0.10917 0.12985 0.15534 0.16978 0.17101 0.17600 0.22901 0.27431 0.28633 0.30233 0.30822 0.36090 0.37353 0.38196 0.38543 0.40886 0.43415 0.43859 0.45273 0.45697 0.47529 0.48528 0.50173 0.54038 0.72046 0.89710 0.94663 1.00766 1.04480 1.06017 1.09588 1.19055 5.86593 6.54568 7.07971 22.40847 22.53608 22.57891 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 Br Br Br C C C H H H H H 0.048400 0.043991 0.043992 -0.349201 -0.651137 -0.651138 0.333432 0.306613 0.284215 0.306618 0.284214 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 Br Br Br C C C 0.048400 0.043991 0.043992 -0.015769 -0.060309 -0.060306 0.00000 1.48597939e-06 -9.54456034e-01 7.65158632e-01 1.05107937e+02 -5.16051557e-05 7.16387222e+01 -7.85519215e-05 -5.32715875e+00 5.26810143e+01 -6.5795 -5.5849 -4.1283 0.0000 0.0004 0.0004 46.4025 73.1529 96.3705 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 46.3969 73.1529 96.3690 170.0768 196.6308 322.0286 379.4517 515.6056 567.6019 695.1442 826.0080 904.4686 1018.7113 1047.2363 1119.8942 1120.5801 1218.0330 1250.7573 1272.9835 1307.2369 1420.6730 1434.9091 3032.9506 3040.7011 3091.3995 3125.7478 3134.3713 10.7119 9.4911 13.5430 2.9169 6.8205 3.6665 4.2995 3.0668 6.2507 4.9022 1.4175 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6.335923 14.589002 000007279 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 -2.4260 1.9448 3.1093 -73.5588 -63.2755 -61.5240 0.0001 0.0000 -2.1505 -7.4394 2.8440 4.5954 0.0001 0.0000 -2.1505 -0.0004 20.8283 -11.9104 -0.0001 14.6713 -11.7604 0.0003 4.4346 -1.9622 0.0001 -1792.8652 -441.7477 -165.9841 -0.0011 -0.0006 0.0006 6.2453 -0.0006 14.2078 -396.3913 -314.6039 -111.0044 2.4949 0.0001 -0.0003 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -157.2790445 3.898E-9 1.22E-4 0.073879 0.0817886 C01 [X(C3H5Br3)] 0.0000646 1.1503191 0.4161971 -0.1131659 -0.0000348 0.0000058 -0.000036 -0.4957606 0.0551314 0.0000117 0.1295469 -0.1120181 -0.4941685 0.013154 0.0455647 0.0656422 -0.070184 -0.027805 0.1477138 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