Gaussian 09 GINC-KIMIK2107 CBGUSER 000155321 EM64L-G09RevD.01 31-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 301.76149999999996 0 1 AuxInfo=1/0/N:8,7,5,6,3,1,2,4/CRV:1.3,2.3,3.3,4.3/rA:10BrBrBrNC3C3C3C3HH/rB:;;;s1;s2s4s5;s3s5;s4s7;s4;s8;/rC:;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22730.inp" -scrdir="/scratch/" chk=000155321.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 000155321 1 2 3 4 5 6 7 8 9 10 79 79 79 14 12 12 12 12 1 1 78.9183361 78.9183361 78.9183361 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 3 3 3 2 0 0 0 0 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 7 8 5 6 7 6 8 9 6 7 8 10 1.8794 1.8916 1.875 1.3705 1.3703 1.0107 1.3775 1.4167 1.3775 1.0814 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 6 6 8 1 1 6 2 2 4 3 3 5 4 4 7 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 9 9 6 7 7 4 5 5 5 8 8 7 10 10 109.5783 125.142 125.2797 127.3121 125.3185 107.3693 124.1101 128.0533 107.8366 126.8624 125.7584 107.3791 107.8368 120.3856 131.7776 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 8 8 9 9 6 6 9 9 1 1 7 7 1 1 6 6 3 3 5 5 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 6 6 6 6 8 8 8 8 6 6 6 6 7 7 7 7 8 8 8 8 2 5 2 5 7 10 7 10 2 4 2 4 3 8 3 8 4 10 4 10 179.9502 0.0094 -0.045 -179.9858 -0.0108 -179.9793 179.9844 0.0159 -0.0678 179.8699 -179.9421 -0.0044 0.0492 -179.8796 179.9266 -0.0021 -179.9219 0.0417 0.0078 179.9714 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 55 100 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 10 10 10 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= 1225 NPrTT= 5694 LenC2= 1226 LenP2D= 4738. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 87 RedAO= T EigKep= 1.48D-03 NBF= 87 NBsUse= 87 1.00D-06 EigRej= -1.00D+00 NBFU= 87 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 55 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.02037 0.02083 0.02107 0.02156 0.02224 0.02257 0.02286 0.13018 0.16037 0.17537 0.18816 0.19587 0.20924 0.23563 0.24989 0.25031 0.25422 0.35892 0.40853 0.44274 0.45948 0.48296 0.50509 0.51870 RFO step: Lambda=-5.67124008D-07. 1 2 0.00057656 0.00000029 0.00000025 0.00000005 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 3.61702 3.62007 3.63309 2.63305 2.64040 1.92497 2.64625 2.71996 2.64144 2.05207 1.91218 2.17645 2.19455 2.20440 2.21753 1.86125 2.11924 2.27437 1.88957 2.20811 2.18456 1.89052 1.87126 2.13775 2.27417 3.14142 -0.00023 -0.00019 3.14135 0.00028 -3.14149 -3.14130 0.00012 -0.00003 -3.14156 -3.14157 0.00009 0.00001 -3.14146 3.14156 0.00009 3.14149 0.00009 -0.00022 3.14156 0.00018 0.00012 0.00002 0.00017 -0.00024 -0.00005 0.00003 0.00014 0.00009 0.00004 0.00010 -0.00007 -0.00003 -0.00014 0.00014 0.00000 -0.00012 0.00021 -0.00009 -0.00003 0.00006 -0.00003 0.00001 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00016 -0.00001 0.00006 0.00006 0.00007 -0.00001 -0.00008 -0.00021 -0.00011 -0.00004 -0.00011 -0.00008 0.00019 -0.00028 0.00032 -0.00004 -0.00059 0.00053 0.00006 -0.00012 0.00000 0.00012 -0.00003 0.00024 -0.00021 -0.00002 -0.00003 0.00001 0.00000 0.00003 0.00002 0.00000 -0.00001 0.00001 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00096 0.00059 0.00004 0.00035 -0.00051 -0.00010 0.00007 0.00041 0.00020 0.00014 0.00045 -0.00031 -0.00014 -0.00058 0.00049 0.00009 -0.00036 0.00072 -0.00037 -0.00015 0.00022 -0.00007 -0.00010 -0.00003 0.00013 0.00037 0.00058 0.00001 0.00022 -0.00072 -0.00031 -0.00035 0.00005 0.00004 -0.00020 0.00002 -0.00022 0.00001 -0.00024 0.00004 -0.00022 0.00032 -0.00013 0.00057 0.00012 0.00079 0.00058 0.00010 0.00041 -0.00044 -0.00011 -0.00001 0.00020 0.00009 0.00009 0.00034 -0.00039 0.00005 -0.00086 0.00081 0.00005 -0.00095 0.00126 -0.00031 -0.00027 0.00021 0.00006 -0.00013 0.00021 -0.00008 0.00035 0.00056 0.00002 0.00023 -0.00068 -0.00029 -0.00035 0.00005 0.00005 -0.00018 0.00002 -0.00021 0.00000 -0.00024 0.00003 -0.00021 0.00031 -0.00013 0.00055 0.00011 3.61781 3.62065 3.63319 2.63346 2.63995 1.92485 2.64624 2.72016 2.64153 2.05216 1.91252 2.17606 2.19461 2.20355 2.21834 1.86130 2.11830 2.27563 1.88926 2.20784 2.18477 1.89057 1.87113 2.13796 2.27410 -3.14141 0.00033 -0.00016 3.14157 -0.00040 3.14141 3.14154 0.00017 0.00002 3.14145 -3.14155 -0.00012 0.00002 3.14149 3.14159 -0.00013 -3.14139 -0.00004 0.00032 -3.14151 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000243 0.000081 0.001996 0.000577 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.933335e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 1 2 3 4 4 4 5 5 7 8 5 6 7 6 8 9 6 7 8 10 1.914 1.9157 1.9225 1.3934 1.3972 1.0186 1.4003 1.4393 1.3978 1.0859 -DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 6 6 8 1 1 6 2 2 4 3 3 5 4 4 7 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 9 9 6 7 7 4 5 5 5 8 8 7 10 10 109.5598 124.7015 125.7387 126.3031 127.0551 106.6418 121.4237 130.3117 108.2646 126.5155 125.166 108.3185 107.2153 122.4842 130.3005 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-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 = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 8 8 9 9 6 6 9 9 1 1 7 7 1 1 6 6 3 3 5 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 6 6 6 6 8 8 8 8 6 6 6 6 7 7 7 7 8 8 8 2 5 2 5 7 10 7 10 2 4 2 4 3 8 3 8 4 10 4 -180.0098 -0.0131 -0.0107 179.986 0.0161 180.006 180.017 0.0069 -0.0017 180.002 -179.9988 0.0049 0.0008 180.0079 179.9979 0.005 -180.0059 0.0052 -0.0128 -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 0 301.76149999999996 AuxInfo=1/0/N:8,7,5,6,3,1,2,4/CRV:1.3,2.3,3.3,4.3/rA:10BrBrBrNC3C3C3C3HH/rB:;;;s1;s2s4s5;s3s5;s4s7;s4;s8;/rC:;;;;;;;;;; 0.000000 3.682659 0.000000 3.628213 5.867906 0.000000 4.057044 2.892038 4.044197 0.000000 1.879397 2.947492 2.951266 2.220874 0.000000 2.927137 1.891570 4.079490 1.370504 1.377493 0.000000 2.935604 4.107808 1.875042 2.220719 1.416710 2.251604 0.000000 4.075143 4.064323 2.903754 1.370342 2.251719 2.239369 1.377459 0.000000 4.983081 3.102480 4.966674 1.010655 3.194770 2.119966 3.195162 2.121098 0.000000 5.105010 4.998707 3.272715 2.132187 3.318828 3.254932 2.247549 1.081353 2.503352 0.000000 1.1380865 0.3598139 0.2733822 -0.95281 -0.80310 -0.79345 -0.76494 -0.71728 -0.67237 -0.56188 -0.53922 -0.50999 -0.42685 -0.41583 -0.40777 -0.38667 -0.38170 -0.31200 -0.30285 -0.28320 -0.27705 -0.26662 -0.25520 -0.21831 -0.20340 -0.07036 -0.03283 -0.02822 -0.01556 0.01094 0.01470 0.03326 0.03894 0.04437 0.05248 0.05744 0.06283 0.07796 0.07883 0.09702 0.13558 0.15519 0.16123 0.19689 0.27163 0.29100 0.29318 0.34140 0.34220 0.34945 0.35847 0.37087 0.37201 0.39008 0.41949 0.42727 0.43031 0.44186 0.45712 0.46648 0.47277 0.48458 0.48683 0.51080 0.52338 0.53930 0.62518 0.66710 0.71844 0.80872 0.83131 0.88307 0.93240 0.98025 1.05576 1.18995 1.33219 7.02340 8.71141 9.23457 22.30072 22.46126 22.59125 22.73326 31.42662 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -14.07956 -9.99357 -9.96067 -9.95833 -9.95212 -0.95281 -0.80310 -0.79345 -0.76494 -0.71728 -0.67237 -0.56188 -0.53922 -0.50999 -0.42685 -0.41583 -0.40777 -0.38667 -0.38170 -0.31200 -0.30285 -0.28320 -0.27705 -0.26662 -0.25520 -0.21831 -0.20340 -0.07036 -0.03283 -0.02822 -0.01556 0.01094 0.01470 0.03326 0.03894 0.04437 0.05248 0.05744 0.06283 0.07796 0.07883 0.09702 0.13558 0.15519 0.16123 0.19689 0.27163 0.29100 0.29318 0.34140 0.34220 0.34945 0.35847 0.37087 0.37201 0.39008 0.41949 0.42727 0.43031 0.44186 0.45712 0.46648 0.47277 0.48458 0.48683 0.51080 0.52338 0.53930 0.62518 0.66710 0.71844 0.80872 0.83131 0.88307 0.93240 0.98025 1.05576 1.18995 1.33219 7.02340 8.71141 9.23457 22.30072 22.46126 22.59125 22.73326 31.42662 -0.00002 -0.00034 0.00019 -0.00035 -0.00017 0.02171 0.29622 0.08150 0.36627 0.28753 0.11875 0.13432 -0.14479 0.00602 0.09624 0.00000 0.00372 0.06117 0.10439 -0.00001 -0.00002 -0.01213 -0.00001 -0.00856 -0.00594 0.00000 0.00000 -0.09686 0.11856 0.00185 -0.15858 -0.00087 0.02716 0.01329 0.00003 0.03594 -0.01297 0.00001 0.00037 0.00015 0.02184 0.06660 0.01270 -0.04602 -0.03448 0.06448 -0.09301 -0.00030 -0.11949 -0.00340 -0.06367 -0.02095 -0.15879 0.00102 -0.07587 -0.03279 -0.02546 0.00047 -0.01749 0.00010 0.00165 0.00003 -0.01717 -0.06278 0.00031 -0.02416 -0.00011 -0.06904 0.03799 -0.10013 0.09198 -0.02407 0.06474 0.03002 -0.03588 -0.00225 -0.07328 -0.00205 0.01772 -1.26871 -0.34980 2.02297 0.02648 0.01517 0.03245 -0.06190 -0.00243 -0.00095 0.00184 -0.00070 0.00188 -0.00048 0.00612 0.16176 0.03924 0.25005 0.22010 0.11217 0.13946 -0.16642 0.00407 0.11205 0.00007 0.01130 0.05279 0.06351 0.00005 0.00015 -0.00960 -0.00004 0.00023 0.00188 0.00008 0.00000 -0.28461 0.31202 0.00488 -0.40529 -0.00229 0.10070 0.09729 0.00010 0.09290 -0.07393 0.00002 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-0.00030 0.00376 0.01451 0.00206 0.00309 0.00117 -0.00367 -0.00030 -0.00099 -0.00006 0.00034 -0.00183 -0.00300 0.00550 0.00421 0.00037 0.02177 0.00449 -0.09625 0.02829 -0.05528 0.12755 0.00008 0.05852 0.02249 0.00172 0.00002 -0.00006 -0.01088 -0.00002 0.04420 0.00381 -0.00019 -0.00005 -0.45700 0.21407 0.00366 0.00104 -0.00198 -0.85398 -0.25835 0.00007 -0.21862 -0.58219 0.00014 0.80982 -0.00219 -0.26328 -1.25284 0.73041 0.81430 0.78843 -0.00798 -0.76609 0.00028 0.06463 0.00849 0.15129 0.00289 0.15670 0.00088 -0.16112 0.30032 0.36069 -0.00518 0.23782 -0.00233 -0.06279 0.00041 -0.08575 -0.01851 0.00019 -0.02652 -0.00025 -0.63186 -0.00921 -0.91827 -0.09985 2.73476 -2.32036 -0.03148 -0.02012 -0.01319 0.44448 -0.53352 0.59644 -0.75816 0.05089 -0.12750 0.04912 0.00582 0.06716 0.02313 0.01554 -0.00027 -0.00025 -0.00007 -0.00063 -0.00024 0.02562 0.00021 -0.02437 -0.00844 -0.00494 0.09648 0.03932 0.07012 -0.15397 -0.14626 -0.00062 0.16762 0.07661 0.07332 0.00001 0.00004 0.02653 0.00000 -0.01821 0.01059 -0.00006 -0.00001 -0.05667 0.00994 0.00024 0.00135 0.00004 0.00088 0.01485 0.00002 0.01587 -0.03460 0.00000 0.02125 0.00009 0.01967 -0.02564 -0.12176 0.10361 0.05030 0.03833 0.10872 -0.00020 -0.03084 0.00124 0.02458 0.09906 -0.13567 0.00016 0.01216 -0.06321 0.07923 -0.00161 0.11009 -0.00088 -0.02264 0.00024 -0.04880 0.01574 -0.00014 -0.02199 -0.00013 -0.15388 -0.00764 0.06630 -0.07383 0.12810 0.05704 0.18311 0.25419 0.39110 0.03662 1.25994 0.79863 0.11141 0.03349 0.06230 0.02898 0.02150 0.00326 -0.01611 0.01544 0.00147 0.00125 -0.00022 0.00293 0.00171 -0.00172 0.00283 0.00848 0.01697 -0.02485 -0.01517 0.01435 0.01472 -0.04411 -0.08820 -0.00049 0.13686 0.06985 0.04389 -0.00004 -0.00007 0.03851 0.00007 -0.05108 -0.01959 -0.00004 -0.00001 -0.06114 -0.01041 0.00004 0.05259 0.00055 0.11805 -0.07100 -0.00003 0.18117 -0.02337 0.00006 0.12347 0.00078 0.14799 -0.03243 -0.64623 0.59359 0.42507 0.50592 1.71655 -0.00598 -1.33347 0.06030 1.07365 2.00591 -1.33847 -0.00265 0.55948 -0.80809 0.76319 -0.01414 1.04229 -0.00838 -0.04714 -0.00038 0.02257 -0.34058 0.00098 -0.08046 -0.00152 0.24072 1.65412 2.58253 -0.22112 -1.32127 -1.78082 -1.34666 0.29075 -0.47962 -0.60969 -3.67868 -2.72589 -0.70161 -0.26999 -0.23098 -0.10628 -0.09906 -0.02579 0.07975 -0.08267 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 H 1S 2S 10 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 H 1S|2S|10 H 1S|2S 1.21271 0.80723 1.38639 0.91402 1.37029 0.51768 0.14988 0.53764 0.01007 0.00411 0.01788 1.21424 0.79207 0.94142 1.34698 1.37612 0.16564 0.48958 0.53905 0.00914 0.02042 0.01687 1.21223 0.80509 0.95428 1.34769 1.37235 0.17891 0.48963 0.53942 0.00711 0.02109 0.01944 1.15911 0.83118 0.83723 0.67485 1.00318 0.99420 1.14497 0.10305 0.11828 0.43390 1.17428 0.81413 0.72949 0.64908 0.90628 0.80976 0.90340 -0.09207 -0.10946 0.26554 1.17426 0.81432 0.73361 0.58113 0.82783 0.82902 0.93528 -0.07480 0.08358 0.25219 1.17429 0.81416 0.73515 0.61534 0.81123 0.91181 0.89556 -0.12461 0.00303 0.27853 1.17426 0.81433 0.75439 0.42185 0.79772 0.96461 0.87334 0.05531 0.12774 0.22825 0.49198 0.16312 0.51198 0.21318 1.3532 -3.5183 0.0050 3.7695 -72.1615 -64.1645 -76.7406 -2.1142 0.0008 -0.0044 -1.1393 6.8577 -5.7184 -2.1142 0.0008 -0.0044 8.1391 -95.9693 -0.0522 5.1124 -26.8607 0.0108 0.8331 -25.7555 0.0205 -0.0032 -1629.0565 -729.4123 -102.4520 -2.8533 0.0028 -12.5148 -0.0288 0.0094 -0.0279 -418.4134 -321.8369 -167.1423 -0.0070 0.0062 -0.5558 0 0 0 0 0 0 0 0 0 0 301.76149999999996 AuxInfo=1/0/N:8,7,5,6,3,1,2,4/CRV:1.3,2.3,3.3,4.3/rA:10BrBrBrNC3C3C3C3HH/rB:;;;s1;s2s4s5;s3s5;s4s7;s4;s8;/rC:;;;;;;;;;; 0.000000 3.773767 0.000000 3.736747 5.985188 0.000000 4.127278 2.897308 4.118838 0.000000 1.914044 3.016888 3.010164 2.263928 0.000000 2.966188 1.915657 4.152135 1.393352 1.400333 0.000000 3.009230 4.168745 1.922547 2.249922 1.439343 2.277521 0.000000 4.164283 4.109640 2.957280 1.397238 2.300044 2.279753 1.397790 0.000000 5.052524 3.077092 5.051886 1.018648 3.242742 2.143626 3.234600 2.156985 0.000000 5.191077 5.055271 3.292477 2.182024 3.366251 3.309935 2.257548 1.085909 2.576970 0.000000 1.0824459 0.3459664 0.2621721 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= 87 87 87 87 87 MxSgAt= 10 MxSgA2= 10. 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 10 10 10 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 10 10 10 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 10 10 10 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= 1225 NPrTT= 5694 LenC2= 1226 LenP2D= 4712. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 87 RedAO= T EigKep= 1.58D-03 NBF= 87 NBsUse= 87 1.00D-06 EigRej= -1.00D+00 NBFU= 87 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= 87 87 87 87 87 MxSgAt= 10 MxSgA2= 10. 1 Closed 1 1 1 -248.090184786155 -248.099653194304 -0.009468408149 -248.184652618611 -0.084999424307 -248.185799550284 -0.001146931673 -248.193365726206 -0.007566175922 -248.193548974654 -0.000183248448 -248.193567759408 -0.000018784754 -248.193568097547 -0.000000338139 -248.193568180515 -0.000000082968 -248.193568202727 -0.000000022212 -248.193568203201 -0.000000000473 -248.193568203286 -0.000000000085 -248.193568203287 -0.000000000001 -248.193568203 13 2.209758900289e+02 -1.115486083458e+03 3.696970066692e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=8278075. IVT= 42495 IEndB= 42495 NGot= 2818572288 MDV= 2811201088 LenX= 2811201088 LenY= 2811193078 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= 3828 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 5.32393218e-01 -1.38418647e+00 1.96142918e-03 1 2 3 4 5 6 7 8 9 10 35 35 35 7 6 6 6 6 1 1 0.001730357 0.015977996 -0.000033938 0.010637702 -0.000717384 -0.000003072 -0.018635769 0.005013912 -0.000013952 0.015804962 -0.013251269 -0.000016603 -0.006502196 0.014140360 0.000041524 0.014202279 0.008285393 0.000009108 -0.003862997 -0.000225434 0.000009524 -0.013094780 -0.022782566 0.000030352 0.004584125 -0.005140169 -0.000011068 -0.004863685 -0.001300839 -0.000011875 0.022782566 0.009056583 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -248.198218160597 -248.198234705979 -0.000016545381 -248.198230285410 0.000004420569 -248.198237498873 -0.000007213464 -248.198237595863 -0.000000096990 -248.198237624931 -0.000000029068 -248.198237625993 -0.000000001061 -248.198237626030 -0.000000000037 -248.198237626039 -0.000000000009 -248.198237626044 -0.000000000005 -248.198237626 10 2.205742631050e+02 -1.105933183645e+03 3.651894642256e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=8278075. IVT= 42495 IEndB= 42495 NGot= 2818572288 MDV= 2811201088 LenX= 2811201088 LenY= 2811193078 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= 3828 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -14.082546 -10.000462 -9.969672 -9.966895 -9.958796 -0.939081 -0.793763 -0.788361 -0.760608 -0.713620 -0.669330 -0.559123 -0.533907 -0.507787 -0.423337 -0.407219 -0.407080 -0.384421 -0.379214 -0.307959 -0.300220 -0.283935 -0.276635 -0.266557 -0.257722 -0.220467 -0.205311 -0.080948 -0.044166 -0.036307 -0.030405 0.003382 0.012695 0.032190 0.038929 0.041936 0.051000 0.056934 0.061854 0.075694 0.077013 0.095227 0.130996 0.144582 0.147921 0.195809 0.264802 0.288198 0.291863 0.340550 0.341451 0.344453 0.357877 0.369646 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2.967781 3.627427 3.189188 3.572866 3.732992 57.383603 57.398698 57.393781 57.363143 80.069811 2.205742631050D+02 PT165.900S 2017-08-31T21:06:47.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 Br Br Br N C C C C H H 0.072101 0.088473 0.052750 -0.299942 -0.050419 -0.156417 -0.114485 -0.211799 0.344903 0.274837 0.00000 -0.93908 -0.79376 -0.78836 -0.76061 -0.71362 -0.66933 -0.55912 -0.53391 -0.50779 -0.42334 -0.40722 -0.40708 -0.38442 -0.37921 -0.30796 -0.30022 -0.28393 -0.27664 -0.26656 -0.25772 -0.22047 -0.20531 -0.08095 -0.04417 -0.03631 -0.03041 0.00338 0.01269 0.03219 0.03893 0.04194 0.05100 0.05693 0.06185 0.07569 0.07701 0.09523 0.13100 0.14458 0.14792 0.19581 0.26480 0.28820 0.29186 0.34055 0.34145 0.34445 0.35788 0.36965 0.37022 0.37657 0.41777 0.42735 0.43486 0.44038 0.44567 0.45095 0.46629 0.47009 0.48501 0.50135 0.51924 0.53978 0.60647 0.66311 0.70645 0.80651 0.82736 0.88157 0.91672 0.97611 1.04774 1.17522 1.32695 6.91266 8.52238 9.02682 22.29344 22.45173 22.57200 22.70611 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-0.00790 0.09719 0.04402 0.07386 -0.16008 -0.14984 -0.00393 0.15720 0.09058 0.04218 0.00000 0.00002 0.02545 0.00000 -0.01734 0.00982 -0.00001 -0.00001 -0.05529 0.00558 -0.00001 0.00208 -0.00001 0.00252 0.01115 0.00001 0.01679 -0.02686 0.00000 0.02833 0.02523 0.00001 -0.02139 -0.14203 0.07412 -0.05881 0.04680 -0.11263 -0.02261 0.00002 0.01034 -0.00013 0.08702 -0.15252 0.02663 0.00025 -0.06331 0.05815 0.00000 0.11140 -0.00008 -0.04144 -0.02695 -0.00001 -0.00969 0.00000 -0.00975 -0.00002 -0.16126 -0.00947 0.06643 -0.08715 0.12028 0.05289 0.17383 0.20853 0.40374 0.02569 1.26185 0.78796 0.10839 -0.03093 0.05976 0.02918 0.02063 0.00438 -0.01525 0.01633 0.00171 0.00150 -0.00039 0.00283 0.00185 -0.00412 0.00639 0.00498 -0.01682 -0.02333 -0.01293 0.01570 0.01779 -0.04762 -0.09900 -0.00321 0.12918 0.07375 0.01726 0.00000 0.00000 0.04119 -0.00001 -0.04387 -0.02068 -0.00002 -0.00002 -0.05662 -0.02004 -0.00003 -0.03601 -0.00003 0.11970 -0.08194 0.00006 0.18423 0.00982 0.00006 0.17139 0.17841 0.00013 -0.02199 -0.77140 0.39366 -0.41883 0.52382 -1.56494 -1.37740 0.00159 0.62629 -0.00389 2.00815 -1.45043 0.60813 0.00490 -0.79614 0.52948 0.00017 0.95256 -0.00033 0.08172 0.44610 -0.00016 -0.31073 0.00000 0.11365 0.00049 0.10365 -1.94538 2.46567 -0.30451 -1.10719 -1.70367 -1.31658 0.17278 -0.41684 -0.45286 -3.57352 -2.83725 -0.72713 0.24719 -0.25346 -0.11078 -0.09341 -0.03649 0.08519 -0.09713 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 H 1S 2S 10 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 H 1S|2S|10 H 1S|2S 1.21417 0.80366 1.38656 0.90204 1.37182 0.52252 0.15458 0.54131 0.01032 0.00384 0.01784 1.21526 0.79144 0.92522 1.35716 1.37640 0.16282 0.50143 0.54177 0.00850 0.02029 0.01660 1.21395 0.79978 0.94117 1.34810 1.37245 0.18530 0.49989 0.54599 0.00690 0.02124 0.01962 1.15916 0.83119 0.83511 0.69694 0.99011 0.98268 1.14217 0.12306 0.13128 0.44115 1.17435 0.81418 0.72892 0.67024 0.89043 0.79434 0.89577 -0.08762 -0.08416 0.26706 1.17435 0.81434 0.73652 0.58022 0.81346 0.81408 0.92535 -0.07120 0.07533 0.25616 1.17438 0.81418 0.73590 0.63373 0.78791 0.89837 0.88619 -0.09344 -0.00695 0.27857 1.17431 0.81437 0.75468 0.43816 0.78587 0.95490 0.86729 0.04898 0.12497 0.23649 0.48781 0.16697 0.50866 0.21283 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 Br Br Br N C C C C H H 0.071344 0.083132 0.045629 -0.332839 -0.063513 -0.118623 -0.108838 -0.200021 0.345217 0.278513 0.00000 5.52760698e-01 -1.37529405e+00 2.91334799e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.4050 -3.4956 0.0007 3.7674 -71.9599 -64.1306 -77.1489 -2.0766 0.0001 -0.0033 -0.8801 6.9493 -6.0691 -2.0766 0.0001 -0.0033 9.5618 -95.6900 -0.0170 5.1868 -28.0991 -0.0041 1.0740 -25.7940 -0.0002 0.0011 -1682.1696 -753.2168 -103.2825 -3.7430 -0.0188 -9.2733 0.0534 -0.0276 0.1001 -435.0019 -333.8303 -172.8095 0.0247 -0.0104 0.0969 0 -248.1982376 4.408E-9 1.286E-4 -0.6543559,5.1666017,-4.5122458,-1.5438758,0.0000703,-0.0024224 C01 [X(C4H2Br3N1)] 0.5527607 -1.375294 0.0002913 @ 0.000087212 0.000184453 -0.000000345 0.000135556 -0.000068108 -0.000001870 -0.000013026 0.000041230 0.000001088 -0.000332116 -0.000169918 0.000023453 -0.000118438 -0.000176275 0.000001796 0.000087559 0.000320039 -0.000017104 -0.000123826 -0.000084377 0.000018032 0.000318933 -0.000063948 -0.000029193 -0.000023479 0.000050720 0.000006687 -0.000018376 -0.000033818 -0.000002544 301.76149999999996 AuxInfo=1/0/N:8,7,5,6,3,1,2,4/CRV:1.3,2.3,3.3,4.3/rA:10BrBrBrNC3C3C3C3HH/rB:;;;s1;s2s4s5;s3s5;s4s7;s4;s8;/rC:;;;;;;;;;; Gaussian 09 GINC-KIMIK2160 CBGUSER 000155321 EM64L-G09RevD.01 31-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 24 C1[X(C4H2Br3N)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 301.76149999999996 0 1 AuxInfo=1/0/N:8,7,5,6,3,1,2,4/CRV:1.3,2.3,3.3,4.3/rA:10BrBrBrNC3C3C3C3HH/rB:;;;s1;s2s4s5;s3s5;s4s7;s4;s8;/rC:;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26743.inp" -scrdir="/scratch/" chk=000155321-Freq.chk nprocshared=12 mem=21GB #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 000155321 1 2 3 4 5 6 7 8 9 10 79 79 79 14 12 12 12 12 1 1 78.9183361 78.9183361 78.9183361 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 3 3 3 2 0 0 0 0 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000332 0.000128 0.002145 0.000756 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -7.433616e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 271.9711872582 87 185 87 27 27 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 10 10 10 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 301.76149999999996 AuxInfo=1/0/N:8,7,5,6,3,1,2,4/CRV:1.3,2.3,3.3,4.3/rA:10BrBrBrNC3C3C3C3HH/rB:;;;s1;s2s4s5;s3s5;s4s7;s4;s8;/rC:;;;;;;;;;; 0.000000 3.773768 0.000000 3.736748 5.985189 0.000000 4.127278 2.897308 4.118839 0.000000 1.914044 3.016889 3.010164 2.263929 0.000000 2.966189 1.915657 4.152135 1.393353 1.400334 0.000000 3.009230 4.168745 1.922547 2.249923 1.439342 2.277521 0.000000 4.164284 4.109641 2.957280 1.397239 2.300044 2.279754 1.397790 0.000000 5.052524 3.077092 5.051885 1.018647 3.242742 2.143626 3.234600 2.156984 0.000000 5.191078 5.055271 3.292478 2.182024 3.366251 3.309935 2.257549 1.085908 2.576970 0.000000 C4H2Br3N C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 301.76149999999996 AuxInfo=1/0/N:8,7,5,6,3,1,2,4/CRV:1.3,2.3,3.3,4.3/rA:10BrBrBrNC3C3C3C3HH/rB:;;;s1;s2s4s5;s3s5;s4s7;s4;s8;/rC:;;;;;;;;;; 1.0824454 0.3459663 0.2621721 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= 1225 NPrTT= 5694 LenC2= 1226 LenP2D= 4712. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 87 RedAO= T EigKep= 1.58D-03 NBF= 87 NBsUse= 87 1.00D-06 EigRej= -1.00D+00 NBFU= 87 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= 87 87 87 87 87 MxSgAt= 10 MxSgA2= 10. 1 Closed 1 1 1 -248.106633949934 -248.112021237493 -0.005387287559 -248.187596862515 -0.075575625022 -248.188780740682 -0.001183878167 -248.197988421304 -0.009207680622 -248.198212286815 -0.000223865511 -248.198234363466 -0.000022076652 -248.198234853946 -0.000000490480 -248.198234896897 -0.000000042950 -248.198234908031 -0.000000011134 -248.198234908767 -0.000000000736 -248.198234908860 -0.000000000093 -248.198234908873 -0.000000000013 -248.198234909 13 2.205742652964e+02 -1.105933123995e+03 3.651894365319e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=8278559. IVT= 42979 IEndB= 42979 NGot= 2818572288 MDV= 2811200604 LenX= 2811200604 LenY= 2811192594 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= 3828 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 10. Will process 11 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111 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= 2818572097 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=8237345. 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= 3828 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 4.91D-15 3.03D-09 XBig12= 2.00D+02 6.39D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 4.91D-15 3.03D-09 XBig12= 3.77D+01 1.52D+00. 30 vectors produced by pass 2 Test12= 4.91D-15 3.03D-09 XBig12= 8.90D-01 2.59D-01. 30 vectors produced by pass 3 Test12= 4.91D-15 3.03D-09 XBig12= 2.37D-03 7.73D-03. 29 vectors produced by pass 4 Test12= 4.91D-15 3.03D-09 XBig12= 4.33D-07 1.24D-04. 8 vectors produced by pass 5 Test12= 4.91D-15 3.03D-09 XBig12= 6.99D-11 1.04D-06. 2 vectors produced by pass 6 Test12= 4.91D-15 3.03D-09 XBig12= 8.10D-15 1.48D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 159 with 33 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 88.83 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 132.953 0.530 99.340 -0.001 0.001 34.196 218.101 3.983 179.803 -0.001 0.003 45.585 (Enter /mnt/data/applications/G09/g09/l716.exe) PT174.400S 2017-08-31T21:07:07.000+02:00 -14.08255 -10.00046 -9.96967 -9.96690 -9.95880 -0.93908 -0.79376 -0.78836 -0.76061 -0.71362 -0.66933 -0.55912 -0.53391 -0.50779 -0.42334 -0.40722 -0.40708 -0.38442 -0.37921 -0.30796 -0.30022 -0.28393 -0.27664 -0.26656 -0.25772 -0.22047 -0.20531 -0.08095 -0.04417 -0.03631 -0.03041 0.00338 0.01269 0.03219 0.03893 0.04194 0.05100 0.05693 0.06185 0.07569 0.07701 0.09523 0.13100 0.14458 0.14792 0.19581 0.26480 0.28820 0.29186 0.34055 0.34145 0.34445 0.35788 0.36965 0.37021 0.37657 0.41777 0.42735 0.43486 0.44038 0.44567 0.45095 0.46629 0.47009 0.48502 0.50135 0.51924 0.53978 0.60647 0.66311 0.70645 0.80652 0.82736 0.88157 0.91672 0.97611 1.04774 1.17522 1.32695 6.91266 8.52238 9.02682 22.29344 22.45173 22.57200 22.70611 31.41871 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 Br Br Br N C C C C H H 0.071343 0.083127 0.045633 -0.332836 -0.063508 -0.118619 -0.108845 -0.200023 0.345216 0.278511 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 Br Br Br N C C C C 0.071343 0.083127 0.045633 0.012380 -0.063508 -0.118619 -0.108845 0.078488 0.00000 -5.65793879e-01 -1.36996921e+00 9.68478035e-05 1.32953263e+02 5.29996733e-01 9.93396140e+01 -7.74005023e-04 5.12894765e-04 3.41957429e+01 -5.3458 -2.4039 -0.0005 -0.0004 -0.0003 3.0434 69.8493 97.3794 113.4679 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 69.8487 97.3792 113.4679 210.4819 227.7772 249.9402 367.0337 387.7522 481.1069 536.1215 589.6505 631.9177 738.3719 907.8674 940.4882 1114.4997 1185.8729 1239.7149 1339.4677 1404.4065 1448.3304 1519.5259 3255.1635 3604.6413 12.8683 64.1451 38.0893 7.6933 71.8247 9.6626 5.5904 12.0246 11.4819 1.3314 2.2445 7.2251 1.5209 7.4259 6.3334 1.5984 2.0360 4.1398 6.6897 3.0693 6.1483 4.3481 1.0999 1.0818 0.0370 0.3584 0.2889 0.2008 2.1956 0.3556 0.4437 1.0652 1.5658 0.2255 0.4598 1.6999 0.4885 3.6061 3.3006 1.1697 1.6870 3.7486 7.0717 3.5668 7.5988 5.9151 6.8664 8.2815 0.2628 0.0606 0.0229 8.3756 0.1952 3.6760 7.2004 1.2620 2.4281 128.7135 5.1655 4.2131 27.6638 57.7265 40.2540 5.7018 7.8952 28.2547 41.5623 16.1481 12.1073 58.2429 1.5976 100.6758 35 35 35 7 6 6 6 6 1 1 0.00 0.00 0.13 0.00 0.00 -0.19 0.00 0.00 -0.18 0.00 0.00 0.40 0.00 0.00 0.17 0.00 0.00 0.24 0.00 0.00 0.22 0.00 0.00 0.39 0.00 0.00 0.48 0.00 0.00 0.48 0.69 -0.02 0.00 -0.27 -0.28 0.00 -0.28 0.30 0.00 -0.16 0.03 0.00 -0.12 0.00 0.00 -0.16 0.04 0.00 -0.16 -0.04 0.00 -0.17 -0.03 0.00 -0.19 0.05 0.00 -0.20 -0.05 0.00 0.01 0.39 0.00 -0.19 -0.32 0.00 0.18 -0.31 0.00 0.01 0.28 0.00 -0.01 0.32 0.00 -0.01 0.27 0.00 0.00 0.27 0.00 -0.02 0.28 0.00 0.00 0.29 0.00 0.00 0.29 0.00 0.00 0.00 0.06 0.00 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.08 0.00 0.00 -0.51 0.00 0.00 -0.45 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0.205029e+09 8.311815 19.138661 0.276985e+07 6.442456 14.834302 000155321 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.4381 -3.4821 0.0002 3.7674 -71.9081 -60.0621 -77.1490 3.0131 -0.0009 -0.0010 -2.2017 9.6443 -7.4426 3.0131 -0.0009 -0.0010 -9.4962 14.4064 -0.0004 -8.3584 14.3007 0.0000 -1.0094 19.7340 0.0026 0.0032 -1681.7988 -659.3702 -103.2827 13.2754 0.0009 26.8505 -0.0099 0.0015 -0.0010 -426.6819 -333.8083 -169.2539 -0.0024 -0.0086 2.1353 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -248.1982349 8.018E-9 1.282E-4 0.0516252 0.0599404 C01 [X(C4H2Br3N1)] 0.5527241 -1.3752943 0.0002915 0.0396952 -0.0191755 0.0000016 0.0179754 -0.3834684 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