Gaussian 09 GINC-KIMIK2020 CBGUSER 000262508 EM64L-G09RevD.01 7-Mar-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 226.05329999999992 0 1 AuxInfo=1/0/N:9,11,6,7,8,10,1,5,3,4,2/CRV:3.3,4.3,5.3,6.3,9.2,10.2/rA:19BrSN2N2NC3C3C3CC3CHHHHHHHH/rB:;;;;s3;s1s6;s4s5s7;s6;s2s3s4;s2;s9;s9;s9;s5;s5;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9744.inp" -scrdir="/scratch/" chk=000262508.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 000262508 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 79 32 14 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 78.9183361 31.9720718 14.0030740 14.0030740 14.0030740 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 3 0 2 2 2 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 3 3 4 4 5 5 5 6 6 7 9 9 9 11 11 11 7 10 11 6 10 8 10 8 15 16 7 9 8 12 13 14 17 18 19 1.8745 1.7561 1.8003 1.3687 1.3684 1.3873 1.3574 1.3703 1.0063 1.0106 1.4057 1.486 1.4231 1.1023 1.1026 1.1023 1.0989 1.0989 1.0969 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 10 6 8 8 8 15 3 3 7 1 1 6 4 4 5 6 6 6 12 12 13 2 2 3 2 2 2 17 17 18 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 11 10 10 15 16 16 7 9 9 6 8 8 5 7 7 12 13 14 13 14 14 3 4 4 17 18 19 18 19 19 103.9073 117.3251 115.7579 122.6474 119.7409 117.6117 120.2438 117.7174 122.0388 123.4878 117.4882 119.024 117.7425 120.7534 121.5041 111.1915 112.268 111.2027 107.4749 106.9707 107.4774 118.8304 114.2738 126.8958 111.9297 111.9315 107.8547 107.0153 109.0271 109.0266 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 11 11 10 10 10 10 10 6 6 10 10 8 8 15 15 16 16 3 3 9 9 3 3 3 7 7 7 1 1 6 6 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 10 10 11 11 11 6 6 10 10 8 8 10 10 8 8 8 8 7 7 7 7 9 9 9 9 9 9 8 8 8 8 3 4 17 18 19 7 9 2 4 5 7 2 3 4 7 4 7 1 8 1 8 12 13 14 12 13 14 4 5 4 5 0.0072 -179.9914 60.1109 -60.0324 -179.9609 -0.0005 -179.9991 -179.9937 0.0046 -179.998 -0.0004 179.9942 -0.0041 -179.9794 0.0231 -0.0125 179.9899 179.9883 -0.0036 -0.0131 179.995 -120.364 0.0854 120.546 59.6374 -179.9132 -59.4526 -179.9883 0.0091 0.0041 -179.9985 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 90 114 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 19 19 19 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= 3655 NPrTT= 17817 LenC2= 3465 LenP2D= 11849. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 135 RedAO= T EigKep= 1.82D-03 NBF= 135 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 135 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 90 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00367 0.00946 0.00964 0.01530 0.01840 0.01904 0.01934 0.02049 0.02084 0.02085 0.02151 0.04855 0.07363 0.07508 0.08837 0.10131 0.10417 0.13208 0.16000 0.16000 0.16009 0.16024 0.16057 0.16259 0.19196 0.20317 0.23814 0.25000 0.25000 0.25019 0.25102 0.25380 0.26159 0.27925 0.29863 0.33344 0.33428 0.33434 0.33680 0.33803 0.33870 0.34247 0.42458 0.43708 0.45857 0.47032 0.47170 0.49724 0.50751 0.52363 0.54543 RFO step: Lambda=-6.04455169D-07. 1 2 3 0.00113375 0.00000140 0.00000000 0.00000076 0.00000055 0.00000055 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 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 3.71731 3.43744 3.55436 2.60641 2.57251 2.59036 2.56771 2.59015 1.92208 1.92347 2.66266 2.84968 2.70791 2.08884 2.07866 2.08890 2.07584 2.07584 2.08134 1.75563 2.03941 2.04042 2.11617 2.05776 2.10926 2.09163 2.03937 2.15218 2.11217 2.08334 2.08767 2.04104 2.08866 2.15349 1.94010 1.90283 1.94010 1.90784 1.86480 1.90759 2.07413 1.99047 2.21858 1.91623 1.91709 1.83735 1.91697 1.93741 1.93738 0.00293 -3.13516 1.04987 -1.05986 3.13639 0.00069 -3.14093 -3.13821 -0.00062 3.14157 -0.00006 3.13805 0.00030 3.14011 -0.00146 -0.00005 3.14157 3.14058 -0.00049 -0.00098 3.14113 -2.10521 -0.00091 2.10308 1.03636 3.14066 -1.03853 -3.14092 0.00064 0.00016 -3.14146 0.00007 -0.00006 -0.00011 -0.00015 0.00011 -0.00027 0.00015 0.00001 0.00005 0.00010 0.00004 0.00006 0.00010 0.00004 0.00003 0.00004 0.00004 0.00003 0.00008 -0.00002 -0.00002 -0.00004 0.00002 0.00000 -0.00003 0.00002 0.00006 -0.00008 -0.00007 0.00010 -0.00003 -0.00012 0.00007 0.00005 0.00004 -0.00003 0.00003 0.00000 -0.00004 0.00000 0.00005 -0.00005 0.00000 0.00003 0.00004 0.00000 -0.00004 -0.00001 -0.00002 0.00005 -0.00009 0.00000 0.00000 0.00000 -0.00003 -0.00003 -0.00010 0.00007 0.00003 0.00002 0.00010 -0.00006 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00002 0.00000 0.00046 0.00007 -0.00099 -0.00041 0.00019 -0.00010 -0.00003 0.00010 0.00007 0.00007 0.00031 0.00026 -0.00012 0.00003 0.00002 0.00002 0.00010 0.00009 0.00014 0.00007 0.00002 0.00015 0.00006 -0.00020 0.00014 0.00012 0.00015 -0.00027 -0.00005 0.00018 -0.00013 -0.00006 0.00000 0.00006 -0.00001 -0.00017 -0.00003 0.00011 -0.00002 0.00013 -0.00002 0.00018 -0.00016 0.00050 0.00054 0.00022 -0.00039 -0.00041 -0.00043 0.00068 -0.00185 0.00004 -0.00015 -0.00005 -0.00046 -0.00051 -0.00169 0.00120 0.00054 0.00033 0.00164 -0.00114 -0.00017 0.00005 -0.00015 0.00006 -0.00010 -0.00022 -0.00004 -0.00016 0.00015 0.00017 0.00020 0.00009 0.00011 0.00014 0.00017 -0.00005 0.00029 0.00006 -0.00031 -0.00041 0.00013 0.00003 0.00007 -0.00036 0.00027 -0.00008 0.00003 0.00011 -0.00015 -0.00009 0.00024 0.00008 0.00005 0.00009 0.00003 0.00003 0.00008 -0.00006 -0.00006 -0.00029 0.00013 0.00021 -0.00034 0.00000 0.00010 -0.00010 -0.00009 0.00017 -0.00007 -0.00033 0.00027 0.00006 0.00022 0.00007 0.00021 -0.00015 -0.00017 -0.00019 0.00015 -0.00030 0.00015 -0.00011 -0.00013 -0.00013 0.00002 0.00018 0.00018 -0.00004 -0.00030 0.00014 0.00028 0.00022 -0.00007 0.00002 -0.00020 0.00009 0.00001 0.00002 0.00022 -0.00007 0.00000 -0.00001 0.00002 0.00001 0.00004 0.00003 -0.00006 -0.00007 -0.00036 -0.00037 -0.00043 -0.00027 -0.00027 -0.00033 -0.00001 -0.00001 0.00000 0.00000 0.00014 -0.00034 -0.00086 -0.00038 0.00026 -0.00046 0.00025 0.00003 0.00010 0.00019 0.00017 0.00017 0.00012 0.00010 0.00008 0.00010 0.00013 0.00012 0.00022 0.00001 -0.00003 -0.00015 0.00020 0.00001 -0.00021 0.00011 0.00026 -0.00037 -0.00014 0.00034 -0.00020 -0.00039 0.00027 0.00012 0.00021 -0.00010 0.00018 -0.00003 -0.00019 -0.00006 0.00013 -0.00012 0.00000 0.00039 0.00041 0.00009 -0.00037 -0.00023 -0.00025 0.00064 -0.00215 0.00018 0.00013 0.00016 -0.00053 -0.00049 -0.00190 0.00130 0.00055 0.00035 0.00186 -0.00120 -0.00017 0.00004 -0.00014 0.00008 -0.00006 -0.00019 -0.00010 -0.00023 -0.00022 -0.00020 -0.00023 -0.00018 -0.00016 -0.00019 0.00016 -0.00006 0.00029 0.00007 3.71745 3.43710 3.55350 2.60603 2.57277 2.58989 2.56796 2.59018 1.92219 1.92366 2.66282 2.84985 2.70803 2.08894 2.07873 2.08900 2.07597 2.07596 2.08156 1.75564 2.03938 2.04028 2.11637 2.05777 2.10905 2.09174 2.03963 2.15181 2.11203 2.08368 2.08747 2.04064 2.08893 2.15361 1.94030 1.90273 1.94027 1.90781 1.86461 1.90754 2.07426 1.99035 2.21858 1.91662 1.91750 1.83744 1.91661 1.93718 1.93713 0.00357 -3.13731 1.05005 -1.05973 3.13656 0.00016 -3.14142 -3.14010 0.00067 -3.14107 0.00029 3.13991 -0.00090 3.13994 -0.00142 -0.00018 -3.14154 3.14052 -0.00068 -0.00108 3.14090 -2.10543 -0.00111 2.10286 1.03618 3.14050 -1.03872 -3.14076 0.00058 0.00045 -3.14139 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000270 0.000061 0.004764 0.001134 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.743211e-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 1 2 2 3 3 4 4 5 5 5 6 6 7 9 9 9 11 11 11 7 10 11 6 10 8 10 8 15 16 7 9 8 12 13 14 17 18 19 1.9671 1.819 1.8809 1.3793 1.3613 1.3708 1.3588 1.3706 1.0171 1.0179 1.409 1.508 1.433 1.1054 1.1 1.1054 1.0985 1.0985 1.1014 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001 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 10 6 8 8 8 15 3 3 7 1 1 6 4 4 5 6 6 6 12 12 13 2 2 3 2 2 2 17 17 18 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 11 10 10 15 16 16 7 9 9 6 8 8 5 7 7 12 13 14 13 14 14 3 4 4 17 18 19 18 19 19 100.5904 116.8495 116.9076 121.2476 117.9008 120.8516 119.8415 116.8476 123.311 121.0186 119.3664 119.6149 116.9428 119.6712 123.386 111.1594 109.0241 111.1593 109.3113 106.8454 109.2971 118.8389 114.0455 127.1152 109.7921 109.8413 105.2725 109.8345 111.0052 111.0038 -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 = 0.0001|-DE/DX = -0.0001|-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 = 0.0|-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 11 11 10 10 10 10 10 6 6 10 10 8 8 15 15 16 16 3 3 9 9 3 3 3 7 7 7 1 1 6 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 10 10 11 11 11 6 6 10 10 8 8 10 10 8 8 8 8 7 7 7 7 9 9 9 9 9 9 8 8 8 3 4 17 18 19 7 9 2 4 5 7 2 3 4 7 4 7 1 8 1 8 12 13 14 12 13 14 4 5 4 0.168 -179.6314 60.1532 -60.7253 179.7021 0.0394 -179.9619 -179.806 -0.0358 -180.0016 -0.0032 179.797 0.0174 179.9149 -0.0835 -0.0027 -180.0011 179.9423 -0.0282 -0.0564 179.9732 -120.6196 -0.0521 120.4977 59.3791 179.9466 -59.5037 -179.9615 0.0367 0.0094 -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 = -0.0001|-DE/DX = 0.0001|-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 = 0.0|-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 0 226.05329999999992 AuxInfo=1/0/N:9,11,6,7,8,10,1,5,3,4,2/CRV:3.3,4.3,5.3,6.3,9.2,10.2/rA:19BrSN2N2NC3C3C3CC3CHHHHHHHH/rB:;;;;s3;s1s6;s4s5s7;s6;s2s3s4;s2;s9;s9;s9;s5;s5;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 6.332081 0.000000 4.163114 2.697055 0.000000 4.139717 2.624175 2.438364 0.000000 3.044745 4.981260 4.156257 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-0.37612 0.05720 0.00024 1.61934 -0.00090 -0.01881 0.74228 -0.10276 -0.06576 0.00078 0.12217 0.00083 0.28753 -0.00018 0.04861 0.03828 -1.20242 0.52192 0.00198 -0.45461 0.49401 -0.00338 -0.02077 -0.66922 -0.46009 -0.76567 0.00062 0.43176 0.00124 -0.33668 0.00061 0.14176 -0.26865 0.44079 0.47618 0.00158 0.05369 0.00008 0.24458 -0.00148 -0.07070 0.98606 0.24165 -0.36959 0.31174 -0.20684 -1.09885 0.28542 0.33404 -0.47331 0.61510 -0.82418 -0.15885 -0.00458 0.00104 1.47753 -1.62561 0.39725 -1.54375 -0.24392 -0.30988 0.51372 0.13409 -0.00008 0.01751 0.01598 0.06961 -0.04784 -0.01100 0.01061 0.03220 -0.12591 0.00192 0.00022 -0.02414 0.01522 0.04797 0.01471 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 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 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 1.21201 0.80413 0.96851 1.36091 1.35720 0.18389 0.50293 0.54291 0.01124 0.02284 0.02470 0.74103 1.22737 0.97737 1.00772 1.08802 0.80556 1.79004 1.79714 1.81005 0.21161 0.21051 0.20903 0.60040 0.69245 0.84886 0.27236 0.48483 0.90134 1.15972 0.83032 0.88252 0.74386 1.01977 1.02199 0.89989 0.09068 0.04708 0.31175 1.15970 0.83039 0.88198 0.73454 0.90513 1.12052 0.91564 -0.09898 0.25662 0.30228 1.15903 0.83133 0.81995 0.73845 0.99169 0.97981 1.19507 0.16199 0.21839 0.53067 1.17445 0.81399 0.77545 0.28593 0.86879 0.93995 0.74251 -0.01800 -0.07817 0.17827 1.17428 0.81401 0.72820 0.71251 0.78985 0.91721 0.91502 -0.05178 0.10654 0.32455 1.17443 0.81411 0.77894 0.19840 0.86517 0.89702 0.77966 -0.04530 0.06907 0.16545 1.17415 0.81428 0.72396 0.73004 0.95130 0.87284 0.92988 0.24313 0.14797 0.21025 1.17436 0.81420 0.77489 0.52449 0.90189 0.88037 0.79534 0.05524 0.27634 0.24526 1.17418 0.81434 0.72618 0.80766 0.91146 0.85963 0.96807 0.20202 0.13290 0.26981 0.50633 0.24371 0.50646 0.23455 0.50634 0.24374 0.49181 0.18202 0.49039 0.17324 0.50557 0.21635 0.50555 0.21633 0.50709 0.24486 -1.9201 0.6816 -0.0719 2.0387 -71.3130 -75.5574 -83.9291 9.9325 0.5705 0.6618 5.6202 1.3757 -6.9959 9.9325 0.5705 0.6618 44.6792 -20.6598 -21.7163 -20.0179 -9.4538 -5.8891 12.1264 0.5109 -8.2996 -0.1322 -2409.4712 -840.8241 -119.2017 192.9122 -33.6424 168.9796 -0.1623 -54.0390 -3.5845 -576.8497 -488.4430 -182.5331 2.9060 -17.2963 34.4104 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 226.05329999999992 AuxInfo=1/0/N:9,11,6,7,8,10,1,5,3,4,2/CRV:3.3,4.3,5.3,6.3,9.2,10.2/rA:19BrSN2N2NC3C3C3CC3CHHHHHHHH/rB:;;;;s3;s1s6;s4s5s7;s6;s2s3s4;s2;s9;s9;s9;s5;s5;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 6.479848 0.000000 4.239465 2.747873 0.000000 4.231317 2.677549 2.435517 0.000000 3.202962 5.005531 4.173477 2.336719 0.000000 2.951522 4.020436 1.379255 2.808015 3.732113 0.000000 1.967116 4.513473 2.412830 2.424263 2.468530 1.409018 0.000000 2.947468 3.964173 2.803898 1.370759 1.370649 2.456468 1.432962 0.000000 3.278607 5.202722 2.460694 4.314655 5.034064 1.507988 2.567712 3.867149 0.000000 4.662168 1.819014 1.361312 1.358774 3.566109 2.334854 2.695231 2.326167 3.702688 0.000000 7.125969 1.880886 2.896670 4.115289 6.405848 4.258375 5.234776 5.165317 4.965525 2.846777 0.000000 3.163955 5.893597 3.204608 4.841005 5.281918 2.167771 2.898153 4.242657 1.105367 4.360297 5.691981 0.000000 4.372738 5.053534 2.496733 4.755256 5.859799 2.136674 3.447956 4.591670 1.099979 3.855473 4.427201 1.798882 0.000000 3.166687 5.894083 3.203907 4.840620 5.282463 2.167795 2.898952 4.242921 1.105399 4.359457 5.695419 1.775364 1.798750 0.000000 2.738470 5.951520 4.805113 3.274409 1.017123 4.099459 2.706611 2.087961 5.204415 4.405792 7.250308 5.324258 6.146376 5.325649 0.000000 4.218149 4.980504 4.710037 2.489012 1.017856 4.510733 3.367356 2.054357 5.898334 3.840302 6.581539 6.190344 6.645944 6.190635 1.769856 0.000000 6.919775 2.478632 2.782138 4.312089 6.496049 4.039081 5.112622 5.214990 4.581875 3.019800 1.098485 5.146023 3.980184 5.450545 7.277061 6.764855 0.000000 6.933037 2.479306 2.788949 4.320593 6.507778 4.048794 5.124252 5.226050 4.590253 3.025852 1.098486 5.455747 3.985824 5.158360 7.290063 6.775683 1.797832 0.000000 8.206086 2.417058 3.989461 4.967097 7.296706 5.356643 6.295382 6.118399 6.047778 3.795005 1.101397 6.761389 5.454582 6.766427 8.186103 7.368279 1.813038 1.813023 0.000000 1.5474943 0.3518275 0.2877062 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= 133 133 133 133 133 MxSgAt= 19 MxSgA2= 19. 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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= 3655 NPrTT= 17817 LenC2= 3459 LenP2D= 11808. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 135 RedAO= T EigKep= 1.91D-03 NBF= 135 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 135 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= 133 133 133 133 133 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 1 1 -808.323013745973 -808.354093060806 -0.031079314834 -808.507917105124 -0.153824044317 -808.510036801432 -0.002119696309 -808.530402289369 -0.020365487936 -808.532551121249 -0.002148831880 -808.532659641532 -0.000108520283 -808.532681651330 -0.000022009798 -808.532683821157 -0.000002169828 -808.532683887390 -0.000000066233 -808.532683948560 -0.000000061170 -808.532683949252 -0.000000000692 -808.532683949415 -0.000000000163 -808.532683949423 -0.000000000008 -808.532683949413 0.000000000010 -808.532683949 15 7.971112509391e+02 -3.202430920047e+03 9.439850699479e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=43473333. IVT= 74883 IEndB= 74883 NGot= 939524096 MDV= 897308424 LenX= 897308424 LenY= 897289758 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= 9180 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -7.55418820e-01 2.68172008e-01 -2.82839173e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 35 16 7 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.032411726 0.013676311 -0.001130145 0.014019237 -0.034640100 -0.000050161 0.005053919 -0.001172510 0.000195859 -0.017197270 0.000367424 -0.000741819 0.007514274 -0.006347062 0.000198037 0.003458808 -0.005066712 0.000029597 0.023291824 -0.007851726 0.000866792 0.013248874 -0.009148736 0.000406891 -0.000344400 0.016191011 0.000294353 -0.019853967 0.013214068 -0.000662362 0.008605398 0.029319771 0.000949978 -0.002912090 0.000270755 0.001289601 0.001623452 -0.004871603 -0.000012313 -0.002778590 0.000334677 -0.001526616 -0.008631669 0.005898141 -0.000232885 0.006769819 -0.005111634 0.000197320 -0.000968355 -0.000661408 0.001883052 -0.000765436 -0.000570433 -0.001976481 0.002277900 -0.003830234 0.000021302 0.034640100 0.010243798 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -808.541416648824 -808.541428733395 -0.000012084571 -808.541428321049 0.000000412347 -808.541428973399 -0.000000652350 -808.541428987283 -0.000000013884 -808.541428995273 -0.000000007990 -808.541428995544 -0.000000000271 -808.541428995581 -0.000000000037 -808.541428995591 -0.000000000010 -808.541428996 9 7.967343921513e+02 -3.187996371982e+03 9.369877608408e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=43473333. IVT= 74883 IEndB= 74883 NGot= 939524096 MDV= 897308424 LenX= 897308424 LenY= 897289758 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= 9180 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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-0.15223 -0.09640 -0.04700 -0.05390 0.13290 0.20354 -0.11888 0.04074 0.06963 0.21280 0.05492 -0.18130 0.25184 1.02786 0.68888 -0.22735 -0.32848 0.45147 0.00571 0.11071 -0.13296 -0.00937 0.01463 -0.00235 0.01915 0.03889 -0.00974 0.00056 -0.00352 -0.00633 0.02329 0.00046 -0.00018 0.00233 -0.00084 -0.00366 0.00755 0.00002 0.00005 0.00010 -0.00015 0.00024 -0.00006 0.00023 0.00013 0.00451 0.00009 0.00053 0.00135 0.00078 0.00101 -0.00039 0.00003 -0.00118 0.00040 -0.01206 -0.01079 0.00256 0.00777 -0.01115 -0.01627 0.00871 0.02040 -0.01289 -0.01167 -0.03117 -0.05494 -0.09236 -0.07458 0.05055 -0.01061 -0.00808 0.03506 -0.00518 -0.10318 -0.00309 -0.01644 0.03056 0.04330 0.00996 0.10888 0.04783 -0.00366 0.06188 -0.26862 -0.06613 0.16707 0.00178 0.03774 0.06758 0.02533 0.09047 -1.07468 -0.68326 -0.16123 0.47788 1.58913 -0.87974 0.57648 0.01974 -0.29545 0.08045 -0.11676 0.27395 -0.27748 0.09390 0.02119 0.02266 -0.14971 -0.05787 0.07027 -0.01255 0.09458 0.01374 -0.10730 -0.12565 -0.01458 -0.11884 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0.02872 -0.00208 0.03192 -0.00025 -0.01395 0.06613 0.00008 0.00035 0.00855 0.06138 -0.13564 0.06529 -0.00051 -0.01425 -0.00292 -0.00848 -0.02204 0.01283 -0.04016 -0.01826 0.03219 -0.00205 0.00042 -0.05558 -0.00069 0.01461 0.07174 0.01650 0.02269 0.00059 0.12342 0.00102 0.03398 0.00088 0.08089 -0.16716 0.03124 -0.13115 0.00994 -0.05910 0.17123 0.03406 -0.14361 0.05968 0.41572 -0.37870 -0.00434 0.00452 0.00703 -0.80199 0.52312 -0.23421 0.93587 0.02880 0.03376 -0.05094 0.00394 0.00003 -0.01241 0.00024 0.01460 -0.00158 -0.00018 -0.00146 -0.00378 0.01837 0.00030 0.00041 0.00118 -0.00003 -0.00116 0.00315 -0.00007 0.00021 0.00048 -0.00139 0.00009 -0.00018 0.00002 -0.00005 0.00276 0.00014 -0.00093 -0.00015 -0.00020 0.00000 -0.00147 -0.00338 -0.00503 0.00181 -0.00107 0.00228 -0.00056 0.00422 -0.00706 -0.01955 -0.01452 0.01239 -0.00044 -0.00604 0.03658 0.05258 0.00029 0.00063 -0.10165 0.12612 -0.12692 0.00047 0.00005 0.02547 0.01577 -0.00901 0.00059 -0.00022 0.07837 -0.00023 -0.00063 -0.02450 -0.00054 -0.03198 0.01594 -0.15905 0.00110 0.00194 0.00140 -0.06830 -0.06069 -0.84868 -0.54142 0.18384 -0.34932 0.01350 1.71178 -0.00108 -0.06661 0.78281 -0.23972 -0.08354 0.00517 0.14901 0.20132 -0.00395 0.00090 -0.02288 0.05965 -1.07050 0.70827 -0.01925 -0.62930 -0.08392 -0.27156 0.02702 -0.29558 -0.72273 -0.58063 0.39167 -0.02976 -0.00128 -0.27286 -0.00303 -0.05960 0.18748 -0.41038 0.49677 0.03582 0.09284 -0.00146 0.19831 0.00906 -0.05784 -0.94504 0.05877 -0.42859 0.34975 -0.19116 -1.09017 0.23652 0.11535 -0.27058 -0.80656 0.79850 0.12736 -0.00838 -0.01118 1.71011 -1.27302 0.43695 -1.59593 -0.16074 -0.26543 0.47092 0.14004 -0.00007 0.03135 0.00743 0.06699 -0.04883 -0.00691 0.01035 0.03077 -0.11913 0.00199 0.00017 -0.02184 0.01736 0.04393 0.01477 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 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 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 1.21457 0.79139 0.96334 1.34203 1.35617 0.21207 0.51425 0.55632 0.01131 0.02437 0.02568 0.74107 1.22730 0.97828 1.00735 1.09020 0.83527 1.78903 1.79547 1.81032 0.21212 0.21117 0.20935 0.58164 0.66447 0.84735 0.30868 0.50563 0.92695 1.15973 0.83030 0.88414 0.74749 1.01365 1.02375 0.89882 0.09329 0.04218 0.31322 1.15967 0.83041 0.88132 0.72513 0.91120 1.12425 0.91703 -0.11007 0.26437 0.30326 1.15905 0.83132 0.81990 0.74452 0.98821 0.97391 1.19467 0.17186 0.21235 0.52682 1.17449 0.81400 0.77561 0.31029 0.86045 0.93603 0.73851 -0.02640 -0.06469 0.18580 1.17440 0.81399 0.73033 0.71631 0.75788 0.90452 0.90457 0.01383 0.08290 0.30957 1.17443 0.81412 0.78052 0.20660 0.86892 0.89676 0.78024 -0.04933 0.06062 0.16857 1.17418 0.81429 0.72466 0.73111 0.95351 0.85787 0.92952 0.23535 0.14369 0.21219 1.17441 0.81422 0.77025 0.54198 0.88640 0.87619 0.78590 0.06407 0.26439 0.24095 1.17429 0.81432 0.72772 0.81029 0.90356 0.82243 0.96485 0.20400 0.14081 0.26305 0.50491 0.24499 0.50732 0.23708 0.50489 0.24494 0.48659 0.18068 0.48568 0.17513 0.50572 0.21651 0.50576 0.21653 0.50636 0.25374 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Br S N N N C C C C C C H H H H H H H H -0.011499 0.258329 -0.006561 -0.006584 -0.622615 0.295927 -0.408292 0.298561 -0.776371 -0.418766 -0.825304 0.250099 0.255603 0.250169 0.332731 0.339192 0.277772 0.277711 0.239899 0.00000 -6.88913875e-01 2.17261400e-01 -1.93141945e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.7510 0.5522 -0.0491 1.8367 -72.9911 -75.1516 -84.2635 10.0689 0.5473 0.6492 4.4776 2.3171 -6.7947 10.0689 0.5473 0.6492 48.4083 -24.0385 -21.5167 -18.4777 -9.5876 -5.7305 13.3165 0.2495 -8.1547 -0.0744 -2493.5151 -873.9317 -119.8537 205.6674 -33.1760 183.9272 -0.6726 -53.1312 -3.5780 -593.0827 -501.8247 -188.5933 2.4179 -17.0564 41.2000 0 -808.541429 6.825E-9 1.078E-4 3.3290081,1.7227008,-5.051709,7.4859943,0.4068889,0.4826861 C01 [X(C6H8Br1N3S1)] -0.6889139 0.2172614 -0.0193142 @ -0.000053887 0.000056620 0.000006909 0.000005379 0.000080335 -0.000067393 -0.000173723 0.000140842 -0.000112691 -0.000353629 -0.000159664 -0.000108292 0.000073770 0.000067441 0.000017410 0.000273485 -0.000073353 -0.000008726 -0.000074826 0.000005745 0.000010036 0.000335143 -0.000013736 -0.000043097 -0.000049105 -0.000017135 0.000016358 0.000158449 0.000044677 0.000319016 -0.000146371 -0.000160392 -0.000026638 -0.000039057 0.000031317 0.000014046 0.000024474 0.000002127 0.000002094 -0.000029921 0.000028740 -0.000016392 -0.000052876 -0.000020429 0.000005449 0.000024094 -0.000100580 -0.000002682 -0.000003183 0.000045192 0.000016897 0.000005879 0.000049610 -0.000017060 0.000075904 -0.000007356 -0.000005243 226.05329999999992 AuxInfo=1/0/N:9,11,6,7,8,10,1,5,3,4,2/CRV:3.3,4.3,5.3,6.3,9.2,10.2/rA:19BrSN2N2NC3C3C3CC3CHHHHHHHH/rB:;;;;s3;s1s6;s4s5s7;s6;s2s3s4;s2;s9;s9;s9;s5;s5;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000262508 EM64L-G09RevD.01 7-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C6H8BrN3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 226.05329999999992 0 1 AuxInfo=1/0/N:9,11,6,7,8,10,1,5,3,4,2/CRV:3.3,4.3,5.3,6.3,9.2,10.2/rA:19BrSN2N2NC3C3C3CC3CHHHHHHHH/rB:;;;;s3;s1s6;s4s5s7;s6;s2s3s4;s2;s9;s9;s9;s5;s5;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10160.inp" -scrdir="/scratch/" chk=000262508-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 000262508 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 79 32 14 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 78.9183361 31.9720718 14.0030740 14.0030740 14.0030740 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 3 0 2 2 2 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000505 0.000120 0.017318 0.005187 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.945587e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 645.7327844330 135 303 135 44 44 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 19 19 19 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 226.05329999999992 AuxInfo=1/0/N:9,11,6,7,8,10,1,5,3,4,2/CRV:3.3,4.3,5.3,6.3,9.2,10.2/rA:19BrSN2N2NC3C3C3CC3CHHHHHHHH/rB:;;;;s3;s1s6;s4s5s7;s6;s2s3s4;s2;s9;s9;s9;s5;s5;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 6.479848 0.000000 4.239465 2.747874 0.000000 4.231317 2.677549 2.435517 0.000000 3.202962 5.005531 4.173477 2.336719 0.000000 2.951522 4.020436 1.379255 2.808016 3.732113 0.000000 1.967116 4.513473 2.412830 2.424262 2.468530 1.409018 0.000000 2.947468 3.964173 2.803897 1.370759 1.370649 2.456468 1.432962 0.000000 3.278606 5.202722 2.460694 4.314655 5.034064 1.507987 2.567712 3.867148 0.000000 4.662168 1.819015 1.361311 1.358774 3.566109 2.334854 2.695230 2.326167 3.702687 0.000000 7.125969 1.880886 2.896670 4.115289 6.405848 4.258376 5.234775 5.165318 4.965525 2.846778 0.000000 3.163955 5.893598 3.204608 4.841006 5.281918 2.167771 2.898153 4.242657 1.105367 4.360297 5.691982 0.000000 4.372738 5.053535 2.496733 4.755256 5.859799 2.136674 3.447957 4.591670 1.099979 3.855473 4.427201 1.798882 0.000000 3.166686 5.894083 3.203907 4.840620 5.282462 2.167794 2.898952 4.242921 1.105400 4.359456 5.695420 1.775364 1.798751 0.000000 2.738470 5.951520 4.805112 3.274408 1.017123 4.099459 2.706610 2.087960 5.204414 4.405792 7.250308 5.324258 6.146375 5.325649 0.000000 4.218150 4.980504 4.710037 2.489012 1.017856 4.510733 3.367356 2.054357 5.898334 3.840302 6.581540 6.190345 6.645945 6.190635 1.769857 0.000000 6.919775 2.478633 2.782138 4.312090 6.496050 4.039081 5.112621 5.214990 4.581874 3.019800 1.098485 5.146023 3.980184 5.450545 7.277060 6.764856 0.000000 6.933038 2.479306 2.788950 4.320593 6.507778 4.048794 5.124252 5.226050 4.590253 3.025852 1.098486 5.455747 3.985824 5.158360 7.290063 6.775683 1.797831 0.000000 8.206086 2.417058 3.989462 4.967097 7.296706 5.356643 6.295381 6.118399 6.047778 3.795006 1.101396 6.761389 5.454582 6.766427 8.186103 7.368279 1.813038 1.813022 0.000000 C6H8BrN3S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 226.05329999999992 AuxInfo=1/0/N:9,11,6,7,8,10,1,5,3,4,2/CRV:3.3,4.3,5.3,6.3,9.2,10.2/rA:19BrSN2N2NC3C3C3CC3CHHHHHHHH/rB:;;;;s3;s1s6;s4s5s7;s6;s2s3s4;s2;s9;s9;s9;s5;s5;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;; 1.5474942 0.3518275 0.2877062 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= 3655 NPrTT= 17817 LenC2= 3459 LenP2D= 11808. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 135 RedAO= T EigKep= 1.91D-03 NBF= 135 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 135 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= 133 133 133 133 133 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 1 1 -808.336965736544 -808.358218091417 -0.021252354874 -808.514143444199 -0.155925352782 -808.513605506748 0.000537937451 -808.538875736257 -0.025270229509 -808.541268534071 -0.002392797814 -808.541384698633 -0.000116164562 -808.541416624816 -0.000031926183 -808.541419122079 -0.000002497263 -808.541419222747 -0.000000100668 -808.541419291132 -0.000000068385 -808.541419292050 -0.000000000918 -808.541419292253 -0.000000000203 -808.541419292236 0.000000000017 -808.541419292 14 7.967344425936e+02 -3.187996464001e+03 9.369878176820e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=43473553. IVT= 75103 IEndB= 75103 NGot= 939524096 MDV= 897308204 LenX= 897308204 LenY= 897289538 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= 9180 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 19. Will process 20 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 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= 939523767 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=43404323. 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= 9180 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 58 vectors produced by pass 0 Test12= 6.67D-15 1.67D-09 XBig12= 4.31D+02 1.03D+01. AX will form 58 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 6.67D-15 1.67D-09 XBig12= 1.10D+02 1.98D+00. 57 vectors produced by pass 2 Test12= 6.67D-15 1.67D-09 XBig12= 7.95D-01 1.27D-01. 57 vectors produced by pass 3 Test12= 6.67D-15 1.67D-09 XBig12= 4.82D-04 2.73D-03. 46 vectors produced by pass 4 Test12= 6.67D-15 1.67D-09 XBig12= 1.54D-07 1.12D-04. 11 vectors produced by pass 5 Test12= 6.67D-15 1.67D-09 XBig12= 2.91D-11 7.62D-07. 1 vectors produced by pass 6 Test12= 6.67D-15 1.67D-09 XBig12= 1.87D-15 6.05D-09. InvSVY: IOpt=1 It= 1 EMax= 7.99D-15 Solved reduced A of dimension 287 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 126.55 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 200.018 6.985 125.912 -0.002 -0.006 53.718 368.810 16.364 251.304 0.085 -0.007 80.781 (Enter /mnt/data/applications/G09/g09/l716.exe) PT607.800S Wed Mar 7 12:16:54 2018 -88.09237 -14.03365 -14.00972 -14.00547 -10.01081 -9.99448 -9.97374 -9.96708 -9.91503 -9.90106 -7.69350 -5.71683 -5.71123 -5.70307 -0.92797 -0.87011 -0.81393 -0.77872 -0.73638 -0.69399 -0.66449 -0.61554 -0.58368 -0.55411 -0.51959 -0.48457 -0.45354 -0.41298 -0.41271 -0.40090 -0.37797 -0.37192 -0.36937 -0.35333 -0.34961 -0.32648 -0.29667 -0.29235 -0.27835 -0.25842 -0.25794 -0.21884 -0.20942 -0.19552 -0.06715 -0.06133 -0.05022 0.00729 0.01931 0.03724 0.04138 0.04497 0.07071 0.07152 0.10368 0.12003 0.13514 0.14910 0.15550 0.16795 0.17705 0.18545 0.19352 0.20361 0.22074 0.24368 0.24825 0.26196 0.26399 0.26470 0.27257 0.27487 0.29033 0.32458 0.34044 0.35345 0.35482 0.37658 0.37681 0.38626 0.39235 0.40004 0.42063 0.44514 0.44648 0.45727 0.47923 0.51071 0.51323 0.52910 0.53991 0.56012 0.56336 0.61448 0.62017 0.64644 0.69494 0.70619 0.71658 0.73120 0.77342 0.82438 0.85304 0.87798 0.90167 0.94097 0.96572 0.96743 1.02451 1.04408 1.05989 1.07580 1.09047 1.11142 1.13451 1.21301 1.26101 1.34475 1.42197 1.48064 5.12207 5.13105 5.20120 7.41577 7.98371 22.33058 22.45262 22.53060 22.55437 22.62753 22.68476 31.45901 31.52194 31.54507 191.68132 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Br S N N N C C C C C C H H H H H H H H -0.011554 0.258317 -0.006731 -0.006784 -0.622621 0.295998 -0.408377 0.298699 -0.776398 -0.418394 -0.825351 0.250087 0.255616 0.250156 0.332735 0.339196 0.277784 0.277725 0.239900 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 Br S N N N C C C C C C -0.011554 0.258317 -0.006731 -0.006784 0.049309 0.295998 -0.408377 0.298699 -0.020540 -0.418394 -0.029942 0.00000 7.13309998e-01 -1.14551814e-01 5.63010910e-03 2.00018272e+02 6.98549457e+00 1.25911713e+02 -1.76112337e-03 -6.08721583e-03 5.37180166e+01 -7.0310 -0.0012 0.0017 0.0019 1.6131 4.8799 54.0863 78.3291 119.4908 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 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 54.0835 78.2802 119.4896 131.0354 137.9676 170.7650 192.8435 213.7992 226.8467 280.8043 283.6245 320.0926 460.1860 485.4430 511.8616 529.3922 539.6352 572.6467 574.8283 660.1265 663.3153 764.6445 878.9475 939.5410 968.2705 981.4726 998.9816 1027.8535 1043.6866 1075.4943 1243.6258 1279.6206 1343.7659 1348.2218 1393.6069 1434.7782 1442.8351 1451.4885 1452.4473 1462.6431 1490.8843 1544.6081 1618.2318 2991.3627 3024.0787 3070.3505 3126.5747 3147.5286 3157.4082 3541.5459 3694.1625 5.5823 3.7333 1.0869 1.0524 4.6305 3.6326 4.5408 6.3903 9.8847 8.4054 3.8995 3.7184 7.1103 1.1565 5.3068 4.4479 1.1668 3.5533 5.9206 9.9727 7.3102 9.2843 6.0991 4.1680 3.2583 1.1781 1.3664 2.1209 1.5677 2.2450 6.1626 6.1825 3.4956 1.3682 1.2633 1.0524 1.4138 5.6092 1.0693 1.0451 2.7173 3.3663 1.6026 1.0379 1.0283 1.0968 1.0991 1.1038 1.1057 1.0446 1.1052 0.0096 0.0135 0.0091 0.0106 0.0519 0.0624 0.0995 0.1721 0.2997 0.3905 0.1848 0.2245 0.8872 0.1606 0.8192 0.7345 0.2002 0.6865 1.1526 2.5604 1.8951 3.1983 2.7761 2.1677 1.7998 0.6686 0.8034 1.3202 1.0061 1.5300 5.6155 5.9645 3.7189 1.4653 1.4455 1.2765 1.7341 6.9627 1.3291 1.3173 3.5586 4.7319 2.4727 5.4722 5.5406 6.0920 6.3303 6.4428 6.4945 7.7197 8.8863 0.0424 4.7936 1.4021 0.8912 1.5884 6.0463 2.7213 0.1174 3.0379 1.1026 5.3593 3.0950 10.7278 201.3564 4.0005 9.4308 64.4902 26.8127 5.9049 6.8281 1.4775 13.5160 17.8194 6.3090 19.1751 8.0698 1.6974 106.5468 6.3719 12.4654 340.2880 20.2323 53.7079 1.1039 24.7247 15.0253 70.8421 52.3699 59.7752 14.7891 81.8988 185.4149 455.7202 7.2726 25.3259 10.6707 8.5624 11.6843 12.0974 97.3267 50.2447 35 16 7 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.00 0.00 0.12 0.00 0.00 0.09 0.00 0.00 -0.18 0.00 0.00 -0.12 0.00 0.00 -0.15 0.00 0.00 -0.18 0.00 0.00 -0.09 0.00 0.00 -0.12 0.00 0.00 -0.28 0.00 0.00 -0.10 0.00 0.00 0.27 -0.07 -0.09 -0.24 0.00 0.00 -0.41 0.07 0.09 -0.24 0.00 0.00 -0.15 0.00 0.00 -0.15 0.12 0.05 0.25 -0.12 -0.05 0.26 0.00 0.00 0.42 0.00 0.00 0.03 0.00 0.00 0.19 0.00 0.00 0.02 0.00 0.00 -0.03 0.00 0.00 -0.19 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 -0.07 0.00 0.00 0.01 0.00 0.00 0.04 0.00 0.00 -0.30 -0.03 0.00 0.03 0.00 0.00 -0.02 0.03 0.00 0.03 0.00 0.00 -0.23 0.00 0.00 -0.22 0.10 -0.29 -0.51 -0.10 0.29 -0.51 0.00 0.00 -0.15 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 -0.02 0.00 0.00 -0.02 0.00 0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.04 0.00 0.00 -0.03 0.00 0.00 0.02 -0.06 0.01 0.09 0.00 0.00 -0.01 0.06 -0.01 0.09 0.00 0.00 0.06 0.00 0.00 0.05 0.47 -0.13 -0.25 -0.47 0.13 -0.24 0.00 0.00 0.61 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.03 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 0.01 0.00 0.00 0.00 0.48 0.10 -0.36 0.00 0.00 0.48 -0.48 -0.11 -0.36 0.00 0.00 -0.01 0.00 0.00 -0.03 0.07 -0.02 -0.05 -0.08 0.02 -0.04 0.00 0.00 0.09 0.04 0.08 0.00 0.03 0.06 0.00 0.00 -0.13 0.00 0.00 -0.13 0.00 -0.03 -0.09 0.00 0.02 -0.11 0.00 0.01 -0.09 0.00 -0.01 -0.11 0.00 0.06 -0.10 0.00 0.00 -0.13 0.00 -0.32 0.20 0.00 0.05 -0.08 0.01 0.08 -0.13 -0.02 0.08 -0.07 0.01 -0.03 -0.06 0.00 -0.06 -0.10 0.00 -0.44 0.12 0.01 -0.43 0.12 0.00 -0.30 0.43 0.00 0.00 0.00 0.00 0.00 0.00 0.11 0.00 0.00 -0.17 0.00 0.00 -0.15 0.00 0.00 0.19 0.00 0.00 -0.10 0.00 0.00 -0.13 0.00 0.00 -0.07 0.00 0.00 0.20 0.00 0.00 -0.16 0.00 0.00 0.00 0.14 0.26 0.16 0.00 0.00 0.54 -0.15 -0.26 0.16 0.00 0.00 0.28 0.00 0.00 0.29 -0.18 0.00 0.07 0.18 0.00 0.07 0.00 0.00 -0.22 -0.01 0.11 0.00 0.01 0.02 0.00 -0.06 0.02 0.00 0.05 0.00 0.00 0.15 -0.18 0.00 -0.07 -0.09 0.00 -0.03 -0.13 0.00 0.04 -0.10 0.00 -0.25 -0.16 0.00 0.00 0.04 0.00 0.19 -0.04 0.00 -0.28 -0.25 0.00 -0.34 -0.04 0.00 -0.28 -0.24 0.00 0.14 -0.28 0.00 0.24 -0.13 0.00 0.26 0.00 -0.01 0.25 0.00 0.00 0.18 -0.17 0.00 0.00 0.00 0.01 0.00 0.00 -0.04 0.00 0.00 -0.34 0.00 0.00 0.46 0.00 0.00 -0.19 0.00 0.00 -0.14 0.00 0.00 -0.07 0.00 0.00 0.07 0.00 0.00 0.17 0.00 0.00 0.05 0.00 0.00 0.02 0.08 0.26 0.16 0.00 0.00 0.44 -0.08 -0.26 0.16 0.00 0.00 -0.42 0.00 0.00 -0.05 0.02 0.03 0.03 -0.03 -0.03 0.03 0.00 0.00 0.06 0.25 -0.02 0.00 -0.22 -0.06 0.00 -0.08 0.11 0.00 -0.07 0.05 0.00 -0.09 0.05 0.00 -0.07 0.07 0.00 0.04 0.02 0.00 -0.04 0.02 0.00 -0.32 -0.02 0.00 -0.12 0.09 0.00 -0.16 -0.10 0.00 -0.36 -0.15 0.00 -0.46 0.16 0.00 -0.36 -0.14 0.00 -0.09 0.10 0.00 -0.13 0.03 0.00 -0.16 -0.09 0.00 -0.16 -0.09 0.00 -0.16 -0.10 0.00 0.00 0.00 -0.05 0.00 0.01 0.07 0.00 -0.01 -0.32 0.00 -0.01 -0.12 -0.02 0.01 -0.08 0.00 0.00 0.17 0.00 0.00 0.61 0.00 0.00 0.21 0.00 0.00 0.01 0.00 0.00 -0.23 0.01 0.01 0.01 0.03 -0.12 -0.05 0.00 0.00 -0.08 -0.03 0.11 -0.04 -0.02 0.02 0.08 -0.03 0.00 -0.55 -0.06 0.01 0.05 0.10 0.01 0.04 0.01 -0.01 -0.08 0.03 -0.01 0.00 0.06 0.12 0.00 -0.02 -0.08 0.01 -0.05 -0.10 0.01 -0.28 0.10 0.00 -0.01 -0.05 -0.01 -0.01 -0.03 -0.02 -0.06 -0.04 -0.01 -0.05 -0.07 0.00 -0.03 -0.07 0.01 0.22 0.08 0.00 -0.05 -0.09 0.00 -0.07 -0.04 0.00 -0.05 -0.10 0.00 -0.28 0.36 0.00 -0.52 -0.03 0.02 0.32 0.13 -0.01 0.31 0.13 0.01 0.21 -0.10 0.00 -0.04 0.00 0.00 0.16 -0.10 0.00 0.08 0.02 0.00 0.05 0.02 0.00 -0.06 0.15 0.00 0.06 0.02 0.00 0.05 0.05 0.00 0.05 0.06 0.00 -0.22 -0.08 0.00 0.10 0.00 0.00 -0.11 -0.01 0.00 -0.29 -0.27 0.00 -0.43 0.17 0.00 -0.29 -0.26 -0.01 -0.06 0.29 0.00 -0.19 0.08 0.00 -0.23 -0.08 0.01 -0.23 -0.08 -0.01 -0.09 0.23 0.00 0.06 -0.01 0.00 0.27 -0.08 0.00 -0.18 -0.04 0.00 -0.21 0.07 0.00 0.00 -0.15 0.00 -0.18 0.07 0.00 -0.20 0.05 0.00 -0.23 0.04 0.00 -0.05 0.19 0.00 -0.09 -0.02 0.00 0.04 0.06 0.00 -0.01 0.30 -0.01 0.07 0.04 0.00 -0.01 0.30 0.01 -0.01 -0.50 -0.01 0.32 0.03 0.00 -0.07 -0.02 0.00 -0.07 -0.02 0.00 0.06 0.27 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 0.10 0.00 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 0.03 0.01 0.00 0.00 0.02 0.01 -0.03 0.01 0.00 0.00 -0.98 0.00 0.00 -0.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.03 -0.03 0.00 -0.25 -0.08 0.00 0.24 -0.17 0.00 0.02 0.11 0.00 -0.25 0.05 0.00 0.01 -0.09 0.00 0.24 -0.07 0.00 -0.05 0.21 0.00 0.01 0.03 0.00 -0.03 -0.07 0.00 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