Gaussian 09 GINC-KIMIK2022 CBGUSER 000289846 EM64L-G09RevD.01 13-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 228.0243999999999 0 1 AuxInfo=1/0/N:10,12,13,8,9,5,4,6,11,7,1,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.2/rA:22BrN2NC3C3C3C3C3C3CC3C3C3HHHHHHHHH/rB:;;;s4;s4;s2s3s5;s4;s6;s5;s1s2s6;s8;s9s12;s8;s9;s10;s10;s10;s12;s13;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3270.inp" -scrdir="/scratch/" chk=000289846.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000289846 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 79 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 78.9183361 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 2 2 3 3 3 4 4 4 5 5 6 6 8 8 9 9 10 10 10 12 12 13 11 7 11 7 21 22 5 6 8 7 10 9 11 12 14 13 15 16 17 18 13 19 20 1.8783 1.4047 1.3147 1.4072 1.0094 1.0157 1.4301 1.4278 1.4348 1.4039 1.4925 1.4272 1.4252 1.3705 1.0918 1.3713 1.0918 1.1013 1.0987 1.1009 1.4269 1.0905 1.0883 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 7 7 7 21 5 5 6 4 4 7 4 4 9 2 2 3 4 4 12 6 6 13 5 5 5 16 16 17 1 1 2 8 8 13 9 9 12 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 11 21 22 22 6 8 8 7 10 10 9 11 11 3 5 5 12 14 14 13 15 15 16 17 18 17 18 18 2 6 6 13 19 19 12 20 20 117.6765 116.5016 115.5284 113.0744 119.7423 122.6491 117.6085 118.5713 121.5049 119.9196 120.3899 115.8527 123.7571 114.4406 121.9731 123.4676 120.9788 118.1229 120.8981 120.1875 118.864 120.9485 111.1122 111.5853 112.4901 108.1469 106.5 106.7245 107.6057 126.2227 126.1661 120.7911 120.711 118.4979 120.0441 121.0808 118.8751 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 11 11 7 7 21 21 22 22 6 6 8 8 5 5 8 8 5 5 6 6 4 4 10 10 4 4 4 7 7 7 4 4 11 11 4 4 9 9 4 4 14 14 6 6 15 15 8 8 19 19 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 12 12 12 12 7 7 11 11 7 7 7 7 5 5 5 5 6 6 6 6 8 8 8 8 7 7 7 7 10 10 10 10 10 10 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 3 5 1 6 2 5 2 5 7 10 7 10 9 11 9 11 12 14 12 14 2 3 2 3 16 17 18 16 17 18 13 15 13 15 1 2 1 2 13 19 13 19 12 20 12 20 9 20 9 20 174.5241 -1.6448 -179.8149 0.9993 148.4525 -35.4435 12.1119 -171.784 -0.2406 -179.4979 179.6749 0.4177 179.8197 -0.3789 -0.1001 179.7013 -179.8582 -0.0205 0.0591 179.8968 1.282 -174.5364 -179.4486 4.733 123.6277 -115.5883 4.3287 -55.6196 65.1644 -174.9187 0.0931 -179.8742 -179.692 0.3408 -179.0479 -0.01 0.746 179.784 -0.0092 179.9509 -179.8423 0.1178 -0.041 -179.9856 179.9256 -0.0191 -0.0008 179.9451 -179.9617 -0.0158 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 120 132 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 22 22 22 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= 4560 NPrTT= 23076 LenC2= 4376 LenP2D= 15501. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 149 RedAO= T EigKep= 5.02D-04 NBF= 149 NBsUse= 149 1.00D-06 EigRej= -1.00D+00 NBFU= 149 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00514 0.00782 0.01439 0.01485 0.01670 0.01706 0.01714 0.01775 0.01934 0.01955 0.02071 0.02105 0.02137 0.02166 0.02224 0.02284 0.03436 0.07069 0.07258 0.14376 0.15841 0.15991 0.16000 0.16001 0.16002 0.16018 0.16121 0.16315 0.17612 0.22004 0.22550 0.23111 0.24638 0.25013 0.25055 0.25733 0.27085 0.29649 0.33355 0.33530 0.33786 0.33891 0.34608 0.34770 0.34798 0.35032 0.36747 0.39029 0.39946 0.41140 0.41381 0.41955 0.44213 0.44503 0.45243 0.47197 0.48698 0.49219 0.53512 0.62000 RFO step: Lambda=-2.76792953D-07. 1 2 3 0.00128274 0.00000178 0.00000000 0.00004201 0.00004198 0.00004198 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 3.76673 2.61682 2.48613 2.61981 1.91688 1.92215 2.71672 2.76229 2.71995 2.67667 2.86431 2.70110 2.71336 2.63663 2.06740 2.63665 2.06808 2.09513 2.09591 2.07860 2.70242 2.07091 2.06891 2.08290 2.13022 2.05594 2.09678 2.09183 2.14888 2.04247 2.05252 2.16337 2.06728 2.09749 2.01395 2.17174 1.99384 2.14023 2.14912 2.12099 2.08649 2.07570 2.10886 2.06924 2.10509 1.93810 1.94694 1.96768 1.87630 1.86166 1.86814 2.01012 2.08828 2.18478 2.10826 2.08892 2.08601 2.08829 2.10061 2.09429 -3.13352 0.00821 -3.13616 0.00686 3.10714 -0.03459 -0.01041 3.13105 0.01516 -3.13153 -3.12417 0.01233 3.14027 -0.00198 -0.00346 3.13748 -3.14068 0.00681 0.00312 -3.13257 -0.01888 3.12286 3.12752 -0.01392 2.23027 -1.96031 0.14229 -0.91646 1.17614 -3.00444 0.00132 -3.14056 -3.13956 0.00175 3.13341 -0.00966 -0.00887 3.13124 -0.00061 -3.14025 3.13512 -0.00453 0.00130 3.14130 -3.14000 0.00000 -0.00169 3.14149 3.13796 -0.00204 -0.00008 -0.00015 0.00002 -0.00011 -0.00012 -0.00007 -0.00002 0.00004 -0.00001 0.00010 -0.00001 0.00003 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00003 -0.00002 -0.00002 0.00000 0.00001 -0.00004 0.00001 -0.00008 0.00006 -0.00001 0.00000 0.00001 -0.00003 0.00005 -0.00002 -0.00003 -0.00002 0.00005 -0.00002 0.00006 -0.00003 0.00000 0.00002 -0.00002 0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 0.00000 0.00003 0.00001 -0.00004 0.00000 0.00004 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00003 0.00000 -0.00001 0.00004 0.00003 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00000 0.00002 -0.00001 -0.00002 -0.00003 0.00000 -0.00002 -0.00003 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00002 -0.00001 0.00003 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00030 -0.00008 0.00020 0.00030 0.00013 0.00011 -0.00001 -0.00012 0.00001 -0.00003 -0.00002 0.00012 0.00005 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00004 0.00001 0.00008 0.00002 0.00001 -0.00022 -0.00011 -0.00040 -0.00037 -0.00008 -0.00001 0.00009 -0.00004 0.00009 -0.00005 -0.00002 0.00013 -0.00011 -0.00004 0.00024 -0.00021 -0.00004 -0.00002 0.00006 -0.00003 -0.00003 0.00005 -0.00005 -0.00007 0.00003 -0.00011 0.00017 0.00003 -0.00002 0.00004 -0.00002 0.00000 0.00004 -0.00003 0.00001 0.00006 -0.00007 -0.00045 -0.00002 -0.00027 -0.00003 -0.00333 -0.00376 0.00162 0.00118 -0.00001 -0.00002 -0.00015 -0.00016 -0.00014 -0.00004 0.00000 0.00009 0.00014 0.00006 0.00000 -0.00007 0.00003 0.00050 0.00005 0.00051 -0.00046 -0.00068 -0.00067 -0.00047 -0.00069 -0.00068 0.00000 0.00003 -0.00011 -0.00007 0.00031 0.00006 0.00041 0.00016 0.00001 -0.00002 0.00008 0.00005 0.00001 0.00003 -0.00003 0.00000 -0.00001 -0.00003 0.00001 -0.00001 -0.00044 -0.00024 0.00017 -0.00035 -0.00032 -0.00018 -0.00003 0.00006 0.00003 0.00021 -0.00003 0.00011 0.00002 0.00002 -0.00001 -0.00002 -0.00003 0.00002 0.00007 -0.00008 -0.00004 0.00001 0.00002 -0.00017 0.00004 -0.00043 0.00040 0.00000 -0.00005 0.00005 -0.00014 0.00016 -0.00002 -0.00012 0.00003 0.00009 -0.00019 0.00025 -0.00006 0.00001 0.00009 -0.00010 0.00005 -0.00001 -0.00005 0.00009 -0.00023 -0.00005 -0.00001 0.00016 0.00006 -0.00014 0.00010 0.00005 -0.00003 0.00001 0.00002 0.00003 -0.00001 -0.00003 -0.00018 0.00026 0.00042 -0.00129 0.00212 0.00168 0.00182 0.00137 -0.00077 -0.00047 -0.00086 -0.00056 -0.00036 -0.00011 -0.00027 -0.00002 0.00018 -0.00007 0.00009 -0.00016 0.00074 0.00122 0.00046 0.00094 -0.00230 -0.00241 -0.00254 -0.00200 -0.00211 -0.00223 0.00032 0.00006 0.00004 -0.00021 -0.00059 0.00119 -0.00032 0.00146 0.00006 -0.00013 0.00030 0.00012 -0.00017 -0.00009 0.00009 0.00018 -0.00002 -0.00010 0.00016 0.00008 -0.00073 -0.00032 0.00037 -0.00005 -0.00019 -0.00007 -0.00003 -0.00005 0.00003 0.00018 -0.00005 0.00023 0.00006 0.00001 0.00000 -0.00003 -0.00004 0.00003 0.00011 -0.00007 0.00005 0.00002 0.00003 -0.00039 0.00019 -0.00058 0.00028 -0.00008 -0.00006 0.00014 -0.00018 0.00025 -0.00007 -0.00014 0.00016 -0.00002 -0.00022 0.00049 -0.00027 -0.00003 0.00006 -0.00003 0.00002 -0.00003 0.00001 0.00004 -0.00030 -0.00002 -0.00012 0.00033 0.00010 -0.00016 0.00014 0.00002 -0.00004 0.00005 -0.00001 0.00005 0.00005 -0.00010 -0.00063 0.00024 0.00015 -0.00132 -0.00121 -0.00208 0.00344 0.00256 -0.00078 -0.00049 -0.00101 -0.00072 -0.00050 -0.00014 -0.00028 0.00007 0.00032 -0.00001 0.00009 -0.00023 0.00077 0.00172 0.00050 0.00145 -0.00276 -0.00309 -0.00320 -0.00247 -0.00280 -0.00291 0.00032 0.00010 -0.00006 -0.00029 -0.00028 0.00125 0.00009 0.00162 0.00006 -0.00014 0.00038 0.00018 -0.00016 -0.00005 0.00006 0.00017 -0.00003 -0.00014 0.00018 0.00007 3.76600 2.61649 2.48650 2.61976 1.91669 1.92208 2.71668 2.76224 2.71998 2.67686 2.86426 2.70133 2.71343 2.63664 2.06740 2.63662 2.06804 2.09517 2.09602 2.07853 2.70247 2.07093 2.06894 2.08250 2.13041 2.05535 2.09707 2.09176 2.14882 2.04261 2.05234 2.16363 2.06721 2.09735 2.01411 2.17172 1.99362 2.14072 2.14885 2.12096 2.08655 2.07566 2.10889 2.06920 2.10509 1.93813 1.94663 1.96766 1.87618 1.86199 1.86824 2.00996 2.08842 2.18480 2.10822 2.08896 2.08600 2.08834 2.10066 2.09419 -3.13415 0.00845 -3.13600 0.00554 3.10593 -0.03668 -0.00697 3.13361 0.01438 -3.13202 -3.12518 0.01161 3.13977 -0.00213 -0.00373 3.13756 -3.14036 0.00681 0.00321 -3.13281 -0.01811 3.12458 3.12802 -0.01247 2.22750 -1.96340 0.13909 -0.91894 1.17334 -3.00735 0.00164 -3.14046 -3.13962 0.00146 3.13313 -0.00841 -0.00878 3.13286 -0.00055 -3.14040 3.13550 -0.00435 0.00114 3.14124 -3.13994 0.00017 -0.00172 3.14136 3.13814 -0.00198 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000151 0.000033 0.007867 0.001283 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.938659e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 2 2 3 3 3 4 4 4 5 5 6 6 8 8 9 9 10 10 10 12 12 13 11 7 11 7 21 22 5 6 8 7 10 9 11 12 14 13 15 16 17 18 13 19 20 1.9933 1.3848 1.3156 1.3863 1.0144 1.0172 1.4376 1.4617 1.4393 1.4164 1.5157 1.4294 1.4359 1.3952 1.094 1.3953 1.0944 1.1087 1.1091 1.0999 1.4301 1.0959 1.0948 -DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 7 7 7 21 5 5 6 4 4 7 4 4 9 2 2 3 4 4 12 6 6 13 5 5 5 16 16 17 1 1 2 8 8 13 9 9 12 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 11 21 22 22 6 8 8 7 10 10 9 11 11 3 5 5 12 14 14 13 15 15 16 17 18 17 18 18 2 6 6 13 19 19 12 20 20 119.3412 122.0524 117.7964 120.1369 119.8532 123.1218 117.0249 117.601 123.9522 118.4462 120.1776 115.3906 124.4318 114.2386 122.626 123.1354 121.5237 119.5468 118.9286 120.8289 118.5585 120.6125 111.0448 111.5513 112.7399 107.5038 106.6652 107.0367 115.1717 119.6496 125.1787 120.7943 119.6861 119.5194 119.6502 120.3559 119.9939 -DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 11 11 7 7 21 21 22 22 6 6 8 8 5 5 8 8 5 5 6 6 4 4 10 10 4 4 4 7 7 7 4 4 11 11 4 4 9 9 4 4 14 14 6 6 15 15 8 8 19 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 12 12 12 7 7 11 11 7 7 7 7 5 5 5 5 6 6 6 6 8 8 8 8 7 7 7 7 10 10 10 10 10 10 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 3 5 1 6 2 5 2 5 7 10 7 10 9 11 9 11 12 14 12 14 2 3 2 3 16 17 18 16 17 18 13 15 13 15 1 2 1 2 13 19 13 19 12 20 12 20 9 20 9 -179.5374 0.4703 -179.6884 0.393 178.0258 -1.9819 -0.5965 179.3957 0.8687 -179.4235 -179.0016 0.7062 179.9239 -0.1136 -0.198 179.7644 -179.9476 0.3904 0.1787 -179.4832 -1.0819 178.9265 179.1938 -0.7978 127.785 -112.3176 8.1525 -52.5095 67.3879 -172.142 0.0755 -179.9408 -179.8834 0.1003 179.5311 -0.5537 -0.5082 179.407 -0.035 -179.9233 179.629 -0.2593 0.0745 179.9831 -179.9088 -0.0003 -0.0967 179.9944 179.7918 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 228.0243999999999 AuxInfo=1/0/N:10,12,13,8,9,5,4,6,11,7,1,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.2/rA:22BrN2NC3C3C3C3C3C3CC3C3C3HHHHHHHHH/rB:;;;s4;s4;s2s3s5;s4;s6;s5;s1s2s6;s8;s9s12;s8;s9;s10;s10;s10;s12;s13;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.598130 0.000000 4.923983 2.364145 0.000000 4.220393 2.832488 3.753994 0.000000 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -14.01446 -14.00373 -9.98092 -9.97892 -9.93062 -9.92710 -9.91879 -9.91446 -9.91297 -9.91127 -9.90883 -9.90235 -0.90055 -0.83769 -0.79560 -0.75802 -0.73255 -0.70068 -0.67767 -0.63133 -0.58696 -0.57692 -0.53706 -0.50599 -0.48490 -0.46127 -0.43722 -0.42634 -0.40266 -0.39936 -0.39655 -0.38235 -0.37085 -0.36390 -0.34514 -0.33203 -0.32631 -0.30709 -0.30012 -0.25725 -0.25243 -0.24309 -0.22849 -0.21696 -0.18191 -0.08086 -0.04803 -0.01702 -0.01349 0.03933 0.04666 0.05579 0.06047 0.06985 0.09448 0.10742 0.11412 0.12329 0.12517 0.13770 0.14226 0.15578 0.18141 0.18470 0.19700 0.20673 0.21236 0.22119 0.23173 0.24696 0.25299 0.26479 0.28048 0.28249 0.28924 0.29919 0.31724 0.33299 0.33692 0.34774 0.35429 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-0.00174 0.04734 -0.02378 -0.07107 -0.01847 0.10395 0.03485 0.05254 -0.02829 -0.08761 0.02728 -0.00995 0.01570 0.00761 -0.04539 -0.05292 -0.05623 0.09330 -0.05774 0.00070 -0.05429 0.07482 0.07005 0.08252 -0.03827 -0.03169 0.22223 -0.03169 0.03897 0.09282 -0.00442 0.03090 0.20452 0.83218 -0.10344 -0.53013 0.56855 -0.42457 -0.03818 0.21662 0.17278 0.09555 -0.00377 0.08178 -0.14734 0.07454 -0.18873 -0.21700 -0.40828 -0.04302 -0.52089 0.02559 0.00096 -0.00076 0.00051 -0.00037 0.00063 0.00442 -0.00154 -0.00720 0.00695 -0.00364 -0.01472 0.00876 0.00059 -0.00026 0.00088 -0.00074 0.00051 0.00005 0.00071 0.00042 0.00015 0.00028 0.00027 0.00088 0.00547 0.00712 -0.00610 0.00161 -0.01101 0.00350 -0.00880 0.01603 -0.01454 0.01093 -0.03385 -0.06381 0.04684 -0.05697 0.09824 0.00832 -0.01375 -0.00770 -0.07959 -0.00534 0.00857 -0.02647 0.01552 0.01165 -0.01622 -0.00777 -0.00164 0.00020 0.00730 0.00255 -0.00864 -0.05685 0.00456 0.01834 0.03621 -0.08246 0.01273 -0.18428 -0.54368 -0.00327 0.02671 -0.27479 0.29572 0.97698 1.18961 0.03560 0.48570 -0.07295 0.29406 0.30307 0.29401 0.62402 -0.57484 -0.74119 -0.27484 0.26688 0.04947 -0.24430 -0.05869 0.15746 0.05018 0.42208 -0.01861 0.06966 -0.28707 -0.41242 -0.01879 0.35831 0.15628 0.01384 0.10735 0.19559 -0.25735 0.02786 0.28470 -0.38935 -0.11539 0.18183 0.21337 -0.16217 -0.08674 -0.10912 -0.30700 0.12755 -0.03594 0.06903 0.17096 0.15774 -0.19586 0.34479 0.38418 -0.17532 -0.00248 -0.13651 0.04059 -0.38240 0.79102 -0.76909 0.94785 0.11182 0.86818 0.26889 0.17357 -0.50185 -0.60767 -0.52377 -1.65694 -0.08310 0.80440 -0.53437 0.01070 0.45709 -0.28916 0.21758 0.11140 -0.16569 -0.15425 0.05274 -0.17245 -0.32423 -0.00733 0.57533 0.14731 0.46020 -0.24340 -0.03779 -0.00519 -0.03201 0.01378 -0.03668 -0.03152 0.02483 0.02667 -0.02164 -0.00117 -0.02106 0.01029 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 1.21373 0.78657 1.39111 0.94489 1.34549 0.52610 0.16031 0.54289 0.03026 0.01215 0.01799 1.15972 0.83030 0.88430 0.73490 1.04729 1.02078 0.87650 0.05932 0.08896 0.28536 1.15919 0.83116 0.83028 0.77071 0.94379 1.00257 1.17532 0.18731 0.17463 0.52777 1.17434 0.81376 0.75557 0.44519 0.92877 0.91663 0.76777 -0.07226 -0.24168 0.21571 1.17424 0.81394 0.74462 0.36816 0.90782 0.89685 0.82663 -0.08418 -0.08524 0.23313 1.17425 0.81381 0.74847 0.42016 0.92145 0.90527 0.81887 -0.12980 -0.37191 0.20126 1.17440 0.81401 0.76838 0.34631 0.85794 0.88164 0.80482 0.03026 0.14630 0.20173 1.17433 0.81399 0.75130 0.52643 0.92678 0.93503 0.77350 0.07582 0.16059 0.24462 1.17436 0.81395 0.75450 0.55156 0.91603 0.95991 0.75013 0.06203 0.17022 0.23217 1.17413 0.81430 0.71972 0.73691 0.93774 0.88876 0.92795 0.25056 0.16379 0.22040 1.17437 0.81390 0.74511 0.74738 0.92246 0.82641 0.81917 0.30685 -0.05164 0.26200 1.17439 0.81408 0.75598 0.52825 0.94425 0.92762 0.74533 0.07577 0.05160 0.23791 1.17436 0.81413 0.75388 0.52078 0.94897 0.91428 0.76537 0.13872 -0.02362 0.24581 0.51916 0.26480 0.51328 0.23820 0.50824 0.24259 0.51165 0.25815 0.51449 0.25279 0.51835 0.25005 0.51854 0.24475 0.50408 0.19601 0.49424 0.18620 0.2826 3.8575 -0.9157 3.9747 -69.2847 -83.4915 -89.4271 5.4176 -4.5196 -1.0536 11.4497 -2.7571 -8.6927 5.4176 -4.5196 -1.0536 9.2414 102.9916 4.7633 -12.3475 40.2790 -14.2053 0.4533 26.3694 1.8236 -4.1645 -1444.2456 -1857.1943 -111.9238 24.0318 -55.2294 28.1913 -14.8900 16.9026 -17.4287 -588.6637 -348.9771 -349.8101 -18.4407 1.5756 10.6288 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 228.0243999999999 AuxInfo=1/0/N:10,12,13,8,9,5,4,6,11,7,1,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.2/rA:22BrN2NC3C3C3C3C3C3CC3C3C3HHHHHHHHH/rB:;;;s4;s4;s2s3s5;s4;s6;s5;s1s2s6;s8;s9s12;s8;s9;s10;s10;s10;s12;s13;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.816853 0.000000 5.115808 2.327183 0.000000 4.314405 2.831246 3.741075 0.000000 4.784875 2.457410 2.464752 1.437625 0.000000 2.977659 2.443173 4.203156 1.461741 2.509094 0.000000 4.140451 1.384760 1.386346 2.441298 1.416435 2.821592 0.000000 5.450605 4.268936 4.987841 1.439333 2.529778 2.473929 3.788274 0.000000 3.277185 3.754139 5.631843 2.506057 3.814302 1.429362 4.250938 2.834641 0.000000 6.293188 3.816802 2.901374 2.607336 1.515729 3.930229 2.519728 3.071117 5.112761 0.000000 1.993269 1.315601 3.544741 2.449136 2.793489 1.435851 2.331042 3.756798 2.534885 4.305251 0.000000 5.592620 5.099262 6.205363 2.473538 3.802184 2.835269 4.913326 1.395244 2.442535 4.466287 4.268893 0.000000 4.666861 4.899542 6.485510 2.879934 4.317172 2.456401 5.109226 2.456580 1.395256 5.333768 3.796750 1.430061 0.000000 6.440817 4.933219 5.180465 2.195814 2.775877 3.473528 4.175728 1.094021 3.928345 2.728290 4.639959 2.149491 3.440308 0.000000 2.765486 4.086932 6.207113 3.488799 4.682828 2.176316 4.869266 3.928965 1.094379 6.068048 2.773388 3.442148 2.167840 5.022714 0.000000 6.712190 4.113165 2.790741 3.374277 2.175674 4.587139 2.784549 3.908713 5.819904 1.108697 4.778485 5.279844 6.110379 3.551715 6.727820 0.000000 6.754525 4.203732 2.984878 3.294221 2.182340 4.542123 2.894136 3.746844 5.736643 1.109107 4.807680 5.109614 5.975616 3.350940 6.664244 1.788580 0.000000 6.871210 4.638574 3.985926 2.754042 2.190033 4.204657 3.453213 2.661496 5.165716 1.099948 4.888268 4.001123 5.094668 1.980786 6.205427 1.771595 1.776193 0.000000 6.649877 6.170415 7.136456 3.462207 4.686290 3.931122 5.894331 2.159201 3.430645 5.105008 5.364666 1.095879 2.188693 2.467186 4.343783 5.908250 5.709871 4.442670 0.000000 5.241006 5.874855 7.558354 3.974669 5.411979 3.450531 6.176920 3.442900 2.165484 6.402526 4.695081 2.192960 1.094819 4.334034 2.505836 7.177441 7.033254 6.101029 2.517336 0.000000 6.086111 3.274031 1.014371 4.133950 2.718801 4.867995 2.107962 5.196829 6.287163 2.582387 4.413617 6.513185 6.988975 5.175157 6.966249 2.285277 2.490797 3.663236 7.351330 8.080245 0.000000 5.010081 2.456158 1.017158 4.508077 3.360602 4.708296 2.066820 5.837924 6.107867 3.918005 3.770251 6.979360 7.103138 6.122274 6.534580 3.753486 3.956384 4.999743 7.958376 8.144743 1.760568 0.000000 0.7687710 0.4845485 0.2977928 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= 147 147 147 147 147 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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= 4560 NPrTT= 23076 LenC2= 4371 LenP2D= 15452. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 149 RedAO= T EigKep= 5.03D-04 NBF= 149 NBsUse= 149 1.00D-06 EigRej= -1.00D+00 NBFU= 149 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= 147 147 147 147 147 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -508.480692134088 -508.529468076653 -0.048775942566 -508.657294653044 -0.127826576390 -508.661315594312 -0.004020941269 -508.685154501710 -0.023838907398 -508.686006944911 -0.000852443201 -508.686052098099 -0.000045153188 -508.686067066343 -0.000014968245 -508.686068087057 -0.000001020713 -508.686068245363 -0.000000158306 -508.686068263149 -0.000000017786 -508.686068266420 -0.000000003271 -508.686068266496 -0.000000000076 -508.686068266520 -0.000000000023 -508.686068267 14 4.977817346962e+02 -2.599361694634e+03 8.818902259218e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=64220310. IVT= 86985 IEndB= 86985 NGot= 939524096 MDV= 876991212 LenX= 876991212 LenY= 876968570 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= 11175 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 1.11193960e-01 1.51764220e+00 -3.60272989e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 35 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.022208834 -0.041485093 -0.000204778 0.022677068 0.037583551 0.002258255 -0.011048244 -0.001608504 -0.008505406 0.003458360 0.009443557 -0.001728165 -0.002176147 0.001120385 0.000504880 -0.006424095 -0.016195186 0.000167082 0.004435625 -0.017933506 0.004304231 0.017090872 0.006424099 -0.000286002 0.010829999 -0.013551151 -0.000254200 0.001227203 0.009784812 0.003941267 0.009009015 0.010260161 -0.000950260 -0.017545904 -0.001816345 0.000585316 -0.014045891 0.010026864 0.000441013 -0.004090531 0.001132997 -0.000206188 -0.000193245 -0.002363211 -0.000063481 0.004189293 0.000571853 0.001815730 0.004205477 0.002666236 -0.004717621 0.002605673 0.000203169 -0.000645625 -0.001825568 0.003376770 0.000073299 -0.004189246 -0.002195959 0.000062713 0.003856919 0.012708300 0.000354974 0.000162199 -0.008153798 0.003052967 0.041485093 0.010334996 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -508.700737844176 -508.700749356647 -0.000011512471 -508.700748773177 0.000000583470 -508.700749528713 -0.000000755536 -508.700749582495 -0.000000053782 -508.700749588795 -0.000000006300 -508.700749589419 -0.000000000624 -508.700749589491 -0.000000000072 -508.700749589492 -0.000000000001 -508.700749589 9 4.972856587794e+02 -2.586508807516e+03 8.757554714928e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=64220310. IVT= 86985 IEndB= 86985 NGot= 939524096 MDV= 876991212 LenX= 876991212 LenY= 876968570 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= 11175 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -14.018845 -14.008954 -9.988612 -9.986648 -9.934985 -9.929720 -9.922572 -9.916424 -9.913565 -9.912991 -9.910548 -9.910046 -0.902775 -0.834353 -0.786809 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5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 1.21553 0.77700 1.36805 0.94607 1.34314 0.53630 0.20119 0.56210 0.03018 0.01180 0.02078 1.15960 0.83047 0.87505 0.72128 1.06468 1.01783 0.89097 0.07814 0.04671 0.28931 1.15905 0.83135 0.81624 0.74662 0.95253 0.99508 1.20782 0.19319 0.19909 0.55389 1.17439 0.81379 0.75394 0.47354 0.92294 0.90422 0.76395 -0.08559 -0.25983 0.21656 1.17426 0.81398 0.74147 0.39836 0.90033 0.88275 0.83301 -0.08111 -0.08068 0.24064 1.17429 0.81384 0.74760 0.44905 0.91756 0.89005 0.81605 -0.12423 -0.36829 0.21434 1.17439 0.81406 0.76976 0.31217 0.86169 0.88136 0.80896 0.03024 0.12184 0.19159 1.17435 0.81402 0.75002 0.54595 0.91618 0.93099 0.77267 0.08003 0.16460 0.25260 1.17439 0.81396 0.75488 0.56483 0.90934 0.95696 0.74340 0.05919 0.16443 0.23396 1.17417 0.81432 0.71841 0.75043 0.92949 0.88401 0.92200 0.25717 0.17005 0.21279 1.17446 0.81397 0.74145 0.75070 0.91482 0.79060 0.80688 0.31412 -0.00794 0.24576 1.17443 0.81410 0.75644 0.53430 0.93412 0.92426 0.74068 0.07574 0.04656 0.24231 1.17439 0.81416 0.75354 0.53096 0.94108 0.90782 0.76296 0.13706 -0.01394 0.25075 0.51773 0.26221 0.51081 0.24438 0.50752 0.26574 0.50645 0.25607 0.51310 0.24612 0.51596 0.25687 0.51535 0.25171 0.49455 0.17576 0.48721 0.17807 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 Br N N C C C C C C C C C C H H H H H H H H H -0.012156 0.025967 -0.654858 0.322092 0.177003 0.469728 0.033948 -0.401404 -0.375343 -0.832849 -0.544796 -0.242936 -0.258770 0.220060 0.244808 0.226745 0.237479 0.240779 0.227172 0.232934 0.329686 0.334712 0.00000 4.04667975e-01 1.76001958e+00 -3.57493595e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.0286 4.4735 -0.0909 4.5911 -66.4969 -84.4961 -90.3372 6.6815 -0.9560 -0.3699 13.9465 -4.0527 -9.8938 6.6815 -0.9560 -0.3699 30.2454 116.5075 6.0568 -9.0877 46.2638 -0.3228 2.5228 28.2576 2.3489 -1.1721 -1407.7549 -1957.8067 -113.5538 7.8140 5.4880 8.1390 -7.5831 28.0903 -7.6463 -594.5545 -358.0349 -366.9723 -3.8705 6.1388 -2.7110 0 -508.7007496 6.258E-9 5.822E-5 10.3688793,-3.0130826,-7.3557967,4.9675105,-0.7107304,-0.2750365 C01 [X(C10H9Br1N2)] 0.404668 1.7600196 -0.0357494 @ 0.000018314 0.000081307 0.000008529 0.000109933 0.000085239 0.000058227 0.000051637 0.000107457 0.000070093 0.000010522 0.000011497 0.000042695 -0.000086654 0.000140523 -0.000021730 0.000009718 -0.000094207 -0.000003270 0.000076886 -0.000257934 -0.000073545 0.000058120 0.000001179 -0.000005556 -0.000039139 0.000021323 0.000032948 -0.000013564 0.000031900 0.000064816 -0.000036364 -0.000004153 -0.000082670 -0.000039527 -0.000016586 -0.000004122 0.000017338 0.000031544 -0.000006055 -0.000012710 0.000006141 0.000007501 -0.000007359 0.000015789 -0.000008333 0.000009339 -0.000018381 0.000006248 0.000039783 -0.000017807 -0.000022012 0.000005348 -0.000030196 -0.000038717 0.000005893 0.000015595 0.000002381 -0.000006925 0.000002378 -0.000001621 -0.000069003 -0.000112099 0.000006482 -0.000101588 -0.000000507 -0.000032289 228.0243999999999 AuxInfo=1/0/N:10,12,13,8,9,5,4,6,11,7,1,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.2/rA:22BrN2NC3C3C3C3C3C3CC3C3C3HHHHHHHHH/rB:;;;s4;s4;s2s3s5;s4;s6;s5;s1s2s6;s8;s9s12;s8;s9;s10;s10;s10;s12;s13;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000289846 EM64L-G09RevD.01 13-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C10H9BrN2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 228.0243999999999 0 1 AuxInfo=1/0/N:10,12,13,8,9,5,4,6,11,7,1,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.2/rA:22BrN2NC3C3C3C3C3C3CC3C3C3HHHHHHHHH/rB:;;;s4;s4;s2s3s5;s4;s6;s5;s1s2s6;s8;s9s12;s8;s9;s10;s10;s10;s12;s13;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3771.inp" -scrdir="/scratch/" chk=000289846-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000289846 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 79 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 78.9183361 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000268 0.000068 0.128640 0.025799 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.849879e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 704.7669120488 149 343 149 45 45 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 22 22 22 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 228.0243999999999 AuxInfo=1/0/N:10,12,13,8,9,5,4,6,11,7,1,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.2/rA:22BrN2NC3C3C3C3C3C3CC3C3C3HHHHHHHHH/rB:;;;s4;s4;s2s3s5;s4;s6;s5;s1s2s6;s8;s9s12;s8;s9;s10;s10;s10;s12;s13;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.816853 0.000000 5.115808 2.327183 0.000000 4.314405 2.831246 3.741075 0.000000 4.784874 2.457410 2.464752 1.437625 0.000000 2.977659 2.443173 4.203156 1.461741 2.509093 0.000000 4.140451 1.384760 1.386346 2.441299 1.416435 2.821592 0.000000 5.450605 4.268937 4.987841 1.439333 2.529778 2.473929 3.788274 0.000000 3.277185 3.754139 5.631844 2.506058 3.814301 1.429363 4.250939 2.834641 0.000000 6.293188 3.816802 2.901375 2.607337 1.515730 3.930229 2.519729 3.071117 5.112761 0.000000 1.993268 1.315602 3.544741 2.449136 2.793489 1.435851 2.331043 3.756798 2.534885 4.305251 0.000000 5.592620 5.099263 6.205363 2.473538 3.802184 2.835269 4.913326 1.395244 2.442536 4.466287 4.268893 0.000000 4.666861 4.899542 6.485510 2.879933 4.317171 2.456401 5.109226 2.456579 1.395256 5.333768 3.796749 1.430061 0.000000 6.440817 4.933219 5.180465 2.195814 2.775877 3.473528 4.175729 1.094021 3.928345 2.728290 4.639958 2.149491 3.440307 0.000000 2.765485 4.086932 6.207112 3.488799 4.682827 2.176317 4.869266 3.928965 1.094379 6.068048 2.773387 3.442149 2.167841 5.022714 0.000000 6.712190 4.113165 2.790741 3.374277 2.175675 4.587139 2.784549 3.908712 5.819904 1.108697 4.778485 5.279844 6.110378 3.551715 6.727820 0.000000 6.754525 4.203732 2.984878 3.294221 2.182340 4.542122 2.894136 3.746845 5.736643 1.109106 4.807680 5.109614 5.975615 3.350941 6.664244 1.788579 0.000000 6.871211 4.638575 3.985927 2.754042 2.190033 4.204657 3.453214 2.661497 5.165717 1.099947 4.888268 4.001123 5.094668 1.980787 6.205427 1.771595 1.776193 0.000000 6.649877 6.170415 7.136456 3.462206 4.686290 3.931122 5.894331 2.159200 3.430644 5.105007 5.364666 1.095879 2.188693 2.467186 4.343783 5.908249 5.709871 4.442670 0.000000 5.241006 5.874855 7.558354 3.974669 5.411979 3.450532 6.176920 3.442900 2.165484 6.402526 4.695081 2.192960 1.094819 4.334033 2.505837 7.177440 7.033254 6.101029 2.517336 0.000000 6.086112 3.274031 1.014372 4.133951 2.718802 4.867995 2.107962 5.196830 6.287164 2.582388 4.413618 6.513186 6.988975 5.175158 6.966249 2.285278 2.490796 3.663236 7.351330 8.080245 0.000000 5.010082 2.456158 1.017158 4.508077 3.360602 4.708296 2.066820 5.837925 6.107868 3.918006 3.770252 6.979360 7.103138 6.122274 6.534580 3.753486 3.956384 4.999744 7.958376 8.144743 1.760568 0.000000 C10H9BrN2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 228.0243999999999 AuxInfo=1/0/N:10,12,13,8,9,5,4,6,11,7,1,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.2/rA:22BrN2NC3C3C3C3C3C3CC3C3C3HHHHHHHHH/rB:;;;s4;s4;s2s3s5;s4;s6;s5;s1s2s6;s8;s9s12;s8;s9;s10;s10;s10;s12;s13;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.7687710 0.4845485 0.2977928 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= 4560 NPrTT= 23076 LenC2= 4371 LenP2D= 15452. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 149 RedAO= T EigKep= 5.03D-04 NBF= 149 NBsUse= 149 1.00D-06 EigRej= -1.00D+00 NBFU= 149 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= 147 147 147 147 147 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -508.504267385865 -508.537540549276 -0.033273163411 -508.660763442204 -0.123222892928 -508.668091915647 -0.007328473444 -508.699396447098 -0.031304531451 -508.700492796216 -0.001096349118 -508.700608602018 -0.000115805802 -508.700628544756 -0.000019942738 -508.700632042506 -0.000003497750 -508.700632410288 -0.000000367782 -508.700632437417 -0.000000027129 -508.700632443872 -0.000000006455 -508.700632444126 -0.000000000254 -508.700632444154 -0.000000000028 -508.700632444157 -0.000000000003 -508.700632444 15 4.972862334550e+02 -2.586509888171e+03 8.757561102228e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=64220554. IVT= 87229 IEndB= 87229 NGot= 939524096 MDV= 876990968 LenX= 876990968 LenY= 876968326 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= 11175 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 939523723 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=64140071. 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= 11175 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 67 vectors produced by pass 0 Test12= 6.78D-15 1.45D-09 XBig12= 6.30D+02 1.83D+01. AX will form 67 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 6.78D-15 1.45D-09 XBig12= 1.43D+02 2.12D+00. 66 vectors produced by pass 2 Test12= 6.78D-15 1.45D-09 XBig12= 9.62D-01 1.46D-01. 66 vectors produced by pass 3 Test12= 6.78D-15 1.45D-09 XBig12= 8.88D-04 4.09D-03. 51 vectors produced by pass 4 Test12= 6.78D-15 1.45D-09 XBig12= 1.34D-07 4.69D-05. 10 vectors produced by pass 5 Test12= 6.78D-15 1.45D-09 XBig12= 1.68D-11 4.90D-07. 2 vectors produced by pass 6 Test12= 6.78D-15 1.45D-09 XBig12= 2.64D-15 4.25D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 328 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 145.65 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 184.136 4.825 196.603 -0.179 -0.076 56.221 368.678 8.902 441.399 -0.255 -0.308 84.359 (Enter /mnt/data/applications/G09/g09/l716.exe) PT964.900S 2018-04-13T02:09:34.000+02:00 -14.01883 -14.00894 -9.98859 -9.98663 -9.93497 -9.92970 -9.92256 -9.91641 -9.91355 -9.91298 -9.91053 -9.91004 -0.90276 -0.83434 -0.78680 -0.74480 -0.72661 -0.69338 -0.67380 -0.63615 -0.58639 -0.57648 -0.53796 -0.50492 -0.49000 -0.46427 -0.43788 -0.42376 -0.40190 -0.39631 -0.39520 -0.37636 -0.36901 -0.36204 -0.34797 -0.33090 -0.32693 -0.30538 -0.29778 -0.25481 -0.24604 -0.23973 -0.22946 -0.22452 -0.17941 -0.08297 -0.04701 -0.04384 -0.01403 0.03982 0.04542 0.05499 0.06210 0.06428 0.09420 0.10326 0.11244 0.11812 0.12243 0.13217 0.13906 0.15434 0.17722 0.18359 0.19228 0.20653 0.21132 0.22041 0.23282 0.23751 0.25289 0.25855 0.28261 0.28959 0.29355 0.29669 0.31129 0.32429 0.33889 0.34540 0.34767 0.36065 0.36810 0.36851 0.37884 0.39256 0.39326 0.40029 0.40763 0.41345 0.41445 0.42850 0.44137 0.44772 0.45293 0.46689 0.48323 0.48555 0.51676 0.52266 0.53271 0.54379 0.54897 0.59070 0.60675 0.62374 0.63992 0.65775 0.69134 0.69433 0.74232 0.74359 0.81123 0.81549 0.85649 0.90911 0.91180 0.92604 0.95284 0.97246 0.98464 1.00402 1.04857 1.05788 1.06200 1.10519 1.12897 1.14928 1.19083 1.22969 1.24170 1.27973 1.33556 1.37185 1.46102 1.50731 8.00532 22.27653 22.48230 22.55492 22.57020 22.60940 22.62002 22.66420 22.70362 22.75059 22.78163 31.47030 31.55618 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 Br N N C C C C C C C C C C H H H H H H H H H -0.012165 0.025920 -0.654871 0.322262 0.176948 0.469814 0.034018 -0.401454 -0.375481 -0.832985 -0.544716 -0.242912 -0.258759 0.220045 0.244828 0.226759 0.237490 0.240794 0.227153 0.232924 0.329683 0.334709 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Br N N C C C C C C C C C C -0.012165 0.025920 0.009520 0.322262 0.176948 0.469814 0.034018 -0.181409 -0.130653 -0.127942 -0.544716 -0.015759 -0.025835 0.00000 -1.78960261e+00 -2.43675437e-01 3.11978494e-02 1.84136099e+02 4.82489806e+00 1.96602788e+02 -1.78982658e-01 -7.63444562e-02 5.62210461e+01 -14.2494 -7.2345 -0.0008 -0.0006 -0.0004 6.3878 41.8814 83.8528 126.5638 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 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