Gaussian 09 GINC-KIMIK2026 CBGUSER 000282967 EM64L-G09RevD.01 30-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 221.01909999999992 0 1 AuxInfo=1/0/N:14,13,12,9,7,11,10,8,6,5,2,1,4,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.1/rA:21ClClO1NC3C3C3C3C3C3C3C3C3CHHHHHHH/rB:;;;s4;s5;s4;s3s6;s7s8;s1s5;s2s6;s10;s11s12;s7;s4;s9;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10379.inp" -scrdir="/scratch/" chk=000282967.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 000282967 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 35 35 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 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 3 3 0 2 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 4 4 4 5 5 6 6 7 7 8 9 10 11 12 12 13 14 14 14 10 11 8 5 7 15 6 10 8 11 9 14 9 16 12 13 13 17 18 19 20 21 1.7206 1.7126 1.2139 1.4057 1.412 1.0207 1.4179 1.4197 1.4964 1.4076 1.3533 1.4917 1.4657 1.0899 1.3893 1.3957 1.3995 1.0933 1.0906 1.101 1.101 1.103 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 5 5 7 4 4 6 5 5 8 4 4 9 3 3 6 7 7 8 1 1 5 2 2 6 10 10 13 11 11 12 7 7 7 19 19 20 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 7 15 15 6 10 10 8 11 11 9 14 14 6 9 9 8 16 16 5 12 12 6 13 13 13 17 17 12 18 18 19 20 21 20 21 21 121.0238 119.6042 119.372 120.3957 120.0792 119.5251 119.8314 117.8388 122.3298 120.3997 114.9911 124.6092 123.0675 121.9931 114.9394 123.4099 121.8766 114.7135 120.0768 118.782 121.1412 120.4543 117.2415 122.3041 119.689 120.198 120.113 119.5019 120.4596 120.0385 112.296 112.3004 111.4638 107.7661 106.3169 106.3177 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 7 7 15 15 5 5 15 15 4 4 10 10 4 4 6 6 5 5 11 11 5 5 8 8 4 4 14 14 4 4 4 9 9 9 3 3 6 6 1 1 5 5 2 2 6 6 10 10 17 17 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 5 5 5 5 7 7 7 7 6 6 6 6 10 10 10 10 8 8 8 8 11 11 11 11 9 9 9 9 14 14 14 14 14 14 9 9 9 9 12 12 12 12 13 13 13 13 13 13 13 13 6 10 6 10 9 14 9 14 8 11 8 11 1 12 1 12 3 9 3 9 2 13 2 13 8 16 8 16 19 20 21 19 20 21 7 16 7 16 13 17 13 17 12 18 12 18 11 18 11 18 0.033 -179.9616 -179.9993 0.0062 -0.0394 179.9644 179.9927 -0.0035 0.0341 -179.9687 -179.9714 0.0259 -0.0106 179.9813 179.9948 -0.0133 179.9002 -0.0888 -0.0969 179.9141 179.9635 -0.0207 -0.0394 179.9764 -0.0241 179.9834 179.9717 -0.0208 60.8258 -60.8172 -179.9978 -119.1702 119.1868 0.0062 -179.9034 0.0897 0.0858 -179.9212 179.9862 -0.0035 -0.0058 -179.9955 -179.9826 0.0171 0.0021 -179.9981 0.0114 -179.9883 -179.9988 0.0014 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-06 118 126 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 21 21 21 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= 5671 NPrTT= 28279 LenC2= 5136 LenP2D= 17187. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 3.83D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 118 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00876 0.01004 0.01231 0.01539 0.01574 0.01592 0.01668 0.01817 0.01932 0.02009 0.02039 0.02055 0.02120 0.02132 0.02173 0.02208 0.07254 0.07359 0.14463 0.16000 0.16000 0.16000 0.16001 0.16005 0.16056 0.17776 0.22542 0.23459 0.23586 0.24949 0.24998 0.25000 0.25000 0.25041 0.28590 0.30665 0.33301 0.33361 0.33573 0.33583 0.34062 0.34426 0.34730 0.34813 0.35418 0.35955 0.39475 0.41913 0.42383 0.43963 0.44218 0.45079 0.46228 0.47689 0.52051 0.53164 0.92275 RFO step: Lambda=-2.25281712D-05 EMin= 8.76376211D-03 1 2 3 0.00166472 0.00000386 0.00000000 0.00000190 0.00000051 0.00000051 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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 3.46108 3.42513 2.41038 2.63477 2.62934 1.93546 2.71814 2.68969 2.85450 2.69658 2.60668 2.85343 2.76952 2.06523 2.63766 2.65770 2.67209 2.06631 2.06602 2.09175 2.09175 2.07905 2.14984 2.04083 2.09252 2.09919 2.08629 2.09771 2.06918 2.03731 2.17669 2.07927 2.02630 2.17762 2.15385 2.11614 2.01319 2.15570 2.09607 2.03142 2.07342 2.08676 2.12300 2.13892 2.00923 2.13504 2.07663 2.10447 2.10208 2.09667 2.09138 2.09513 1.94204 1.94205 1.92548 1.88074 1.88569 1.88571 0.00013 -3.14148 -3.14146 0.00012 -0.00019 3.14148 3.14141 -0.00011 0.00025 -3.14143 -3.14132 0.00018 -0.00005 3.14153 3.14152 -0.00008 3.14038 -0.00055 -0.00111 3.14114 3.14125 -0.00015 -0.00044 3.14135 -0.00017 -3.14145 3.14134 0.00006 1.04887 -1.04874 -3.14154 -2.09264 2.09294 0.00013 -3.14043 0.00086 0.00052 -3.14137 3.14153 -0.00003 -0.00006 3.14157 -3.14139 0.00017 0.00002 3.14158 0.00009 -3.14147 -3.14154 0.00008 0.00071 -0.00019 -0.00135 0.00024 0.00023 -0.00006 0.00078 -0.00059 -0.00076 -0.00089 -0.00026 -0.00011 -0.00042 -0.00026 -0.00069 -0.00038 0.00064 -0.00018 -0.00026 -0.00014 -0.00014 -0.00003 -0.00054 0.00025 0.00029 0.00010 0.00040 -0.00050 -0.00011 -0.00024 0.00034 0.00026 -0.00001 -0.00024 -0.00012 -0.00006 0.00018 0.00011 -0.00016 0.00005 -0.00033 -0.00052 0.00085 -0.00034 -0.00032 0.00066 -0.00045 0.00016 0.00029 -0.00033 0.00014 0.00018 0.00014 0.00014 0.00005 -0.00012 -0.00012 -0.00012 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00002 -0.00002 0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00202 0.00101 0.00030 -0.00037 -0.00043 0.00030 -0.00040 -0.00177 -0.00110 -0.00062 -0.00014 -0.00034 -0.00204 -0.00011 -0.00107 -0.00117 -0.00028 -0.00015 -0.00011 -0.00028 -0.00028 -0.00018 -0.00052 -0.00038 0.00090 0.00048 0.00034 -0.00082 -0.00092 -0.00126 0.00217 0.00029 0.00044 -0.00074 0.00001 -0.00131 0.00130 -0.00063 -0.00058 0.00122 -0.00207 -0.00021 0.00228 0.00032 -0.00232 0.00200 -0.00126 0.00085 0.00041 -0.00094 0.00062 0.00032 -0.00033 -0.00033 -0.00036 0.00007 0.00051 0.00051 -0.00005 -0.00006 0.00000 0.00000 0.00006 0.00005 0.00000 0.00000 -0.00005 -0.00003 -0.00005 -0.00002 0.00001 0.00002 0.00001 0.00001 -0.00001 0.00013 -0.00004 0.00011 0.00000 0.00002 0.00002 0.00005 0.00004 0.00002 0.00005 0.00002 -0.00018 0.00019 0.00000 -0.00018 0.00018 0.00000 0.00001 0.00004 -0.00013 -0.00011 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00273 0.00013 -0.00096 0.00089 0.00071 -0.00033 0.00278 -0.00020 -0.00194 -0.00184 -0.00013 0.00013 -0.00004 -0.00075 -0.00078 0.00006 0.00212 -0.00050 -0.00076 -0.00019 -0.00019 -0.00003 -0.00178 0.00100 0.00078 0.00039 0.00150 -0.00189 0.00023 -0.00026 0.00002 0.00080 -0.00021 -0.00059 -0.00055 0.00092 -0.00037 0.00071 -0.00073 0.00001 -0.00023 -0.00233 0.00256 -0.00185 0.00010 0.00175 -0.00135 0.00003 0.00131 -0.00082 0.00010 0.00072 0.00122 0.00119 0.00038 -0.00069 -0.00112 -0.00113 0.00024 0.00039 -0.00013 0.00002 -0.00026 -0.00037 0.00012 0.00001 0.00035 0.00024 0.00020 0.00010 -0.00013 -0.00019 0.00002 -0.00004 0.00189 -0.00087 0.00200 -0.00075 0.00010 -0.00010 -0.00001 -0.00021 -0.00036 -0.00029 -0.00023 -0.00016 0.00041 -0.00033 0.00006 0.00029 -0.00046 -0.00006 -0.00179 -0.00186 0.00090 0.00083 -0.00007 -0.00004 -0.00001 0.00002 -0.00013 -0.00010 0.00006 0.00008 0.00000 -0.00003 -0.00003 -0.00006 0.00475 0.00114 -0.00066 0.00052 0.00027 -0.00004 0.00238 -0.00197 -0.00304 -0.00246 -0.00027 -0.00021 -0.00208 -0.00085 -0.00186 -0.00111 0.00184 -0.00065 -0.00087 -0.00046 -0.00047 -0.00021 -0.00230 0.00061 0.00168 0.00087 0.00183 -0.00271 -0.00068 -0.00152 0.00220 0.00110 0.00023 -0.00133 -0.00054 -0.00039 0.00093 0.00008 -0.00131 0.00123 -0.00230 -0.00254 0.00484 -0.00153 -0.00222 0.00375 -0.00261 0.00088 0.00173 -0.00176 0.00072 0.00104 0.00089 0.00086 0.00002 -0.00063 -0.00061 -0.00062 0.00019 0.00034 -0.00012 0.00002 -0.00020 -0.00032 0.00013 0.00001 0.00030 0.00022 0.00015 0.00007 -0.00012 -0.00018 0.00002 -0.00003 0.00187 -0.00073 0.00196 -0.00065 0.00010 -0.00008 0.00001 -0.00017 -0.00031 -0.00027 -0.00018 -0.00014 0.00023 -0.00015 0.00006 0.00011 -0.00028 -0.00007 -0.00178 -0.00182 0.00077 0.00072 -0.00006 -0.00003 -0.00001 0.00002 -0.00012 -0.00010 0.00005 0.00007 0.00000 -0.00002 -0.00003 -0.00005 3.46583 3.42627 2.40972 2.63529 2.62962 1.93542 2.72052 2.68772 2.85146 2.69412 2.60642 2.85323 2.76744 2.06437 2.63580 2.65658 2.67393 2.06566 2.06515 2.09129 2.09129 2.07884 2.14754 2.04144 2.09420 2.10006 2.08812 2.09500 2.06850 2.03580 2.17889 2.08037 2.02653 2.17629 2.15331 2.11575 2.01413 2.15578 2.09476 2.03264 2.07112 2.08422 2.12784 2.13739 2.00700 2.13879 2.07403 2.10535 2.10381 2.09491 2.09210 2.09618 1.94292 1.94291 1.92550 1.88011 1.88509 1.88509 0.00033 -3.14114 -3.14159 0.00013 -0.00039 3.14116 3.14153 -0.00010 0.00055 -3.14121 -3.14117 0.00025 -0.00017 3.14135 3.14155 -0.00011 -3.14093 -0.00128 0.00085 3.14050 3.14134 -0.00023 -0.00043 3.14118 -0.00048 3.14147 3.14116 -0.00008 1.04910 -1.04889 -3.14148 -2.09253 2.09266 0.00007 3.14098 -0.00096 0.00129 -3.14065 3.14146 -0.00006 -0.00006 -3.14159 -3.14151 0.00007 0.00006 -3.14154 0.00009 -3.14150 -3.14157 0.00003 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001349 0.000302 0.005292 0.001664 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.799010e-05 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 1 2 3 4 4 4 5 5 6 6 7 7 8 9 10 11 12 12 13 14 14 14 10 11 8 5 7 15 6 10 8 11 9 14 9 16 12 13 13 17 18 19 20 21 1.8315 1.8125 1.2755 1.3943 1.3914 1.0242 1.4384 1.4233 1.5105 1.427 1.3794 1.51 1.4656 1.0929 1.3958 1.4064 1.414 1.0934 1.0933 1.1069 1.1069 1.1002 -DE/DX = 0.0007|-DE/DX = -0.0002|-DE/DX = -0.0013|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0008|-DE/DX = -0.0006|-DE/DX = -0.0008|-DE/DX = -0.0009|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = -0.0003|-DE/DX = -0.0007|-DE/DX = -0.0004|-DE/DX = 0.0006|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 5 5 7 4 4 6 5 5 8 4 4 9 3 3 6 7 7 8 1 1 5 2 2 6 10 10 13 11 11 12 7 7 7 19 19 20 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 7 15 15 6 10 10 8 11 11 9 14 14 6 9 9 8 16 16 5 12 12 6 13 13 13 17 17 12 18 18 19 20 21 20 21 21 123.1767 116.9308 119.8925 120.2748 119.5354 120.1898 118.5552 116.7295 124.7153 119.1334 116.0982 124.7683 123.4066 121.2459 115.3475 123.5124 120.0961 116.3916 118.7984 119.5624 121.6392 122.5509 115.1201 122.3289 118.9824 120.5775 120.4402 120.1302 119.8275 120.0423 111.2705 111.2714 110.3221 107.7582 108.0422 108.0433 -DE/DX = -0.0005|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0004|-DE/DX = -0.0005|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = -0.0005|-DE/DX = 0.0008|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = 0.0007|-DE/DX = -0.0004|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001 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 7 7 15 15 5 5 15 15 4 4 10 10 4 4 6 6 5 5 11 11 5 5 8 8 4 4 14 14 4 4 4 9 9 9 3 3 6 6 1 1 5 5 2 2 6 6 10 10 17 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 5 5 5 5 7 7 7 7 6 6 6 6 10 10 10 10 8 8 8 8 11 11 11 11 9 9 9 9 14 14 14 14 14 14 9 9 9 9 12 12 12 12 13 13 13 13 13 13 13 6 10 6 10 9 14 9 14 8 11 8 11 1 12 1 12 3 9 3 9 2 13 2 13 8 16 8 16 19 20 21 19 20 21 7 16 7 16 13 17 13 17 12 18 12 18 11 18 11 0.0075 -179.9933 -179.9925 0.0066 -0.0107 179.9938 179.9894 -0.0062 0.0146 -179.9907 -179.9846 0.0102 -0.0031 179.9962 179.996 -0.0046 -180.0692 -0.0315 -0.0635 179.9742 179.9801 -0.0085 -0.0255 179.9858 -0.0095 180.0084 179.9856 0.0035 60.0959 -60.0882 -179.9972 -119.8994 119.9165 0.0075 180.0668 0.0495 0.0299 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0.76732 -0.43532 0.22629 -0.07773 0.22611 0.28523 0.41552 -0.00578 -1.85775 1.26659 -0.71625 1.04828 0.53349 -0.03166 -0.62782 -0.20213 0.48925 0.62202 0.04302 -0.09616 0.09586 -0.00004 0.02428 -0.00009 0.02795 -0.00332 -0.01070 -0.01124 -0.05400 -0.06176 0.01858 0.01349 -0.00910 0.04181 -0.14635 -0.02404 0.04412 -0.05937 0.00460 0.01704 0.00475 -0.00231 -0.01143 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74381 1.22405 0.97444 1.00958 1.08637 0.92877 1.80175 1.78460 1.80273 0.22690 0.22816 0.22751 0.91581 0.69954 0.92149 0.91164 0.55306 0.96385 0.74383 1.22402 0.97472 1.00899 1.09713 0.91101 1.80195 1.78544 1.80139 0.22679 0.22802 0.22750 0.92080 0.71126 0.90531 0.86547 0.55551 0.93909 1.13243 0.85923 0.97130 0.84119 1.33655 1.08633 0.98897 0.42392 0.20531 0.35417 1.15909 0.83119 0.81911 0.76206 0.96592 0.99517 1.16683 0.10635 0.19610 0.46703 1.17431 0.81382 0.75961 0.29825 0.83254 0.94172 0.81954 0.01703 -0.26791 0.18179 1.17425 0.81380 0.74628 0.44949 0.91952 0.90066 0.82129 -0.18458 -0.21793 0.22680 1.17444 0.81401 0.77127 0.27251 0.86916 0.90585 0.77795 -0.15295 -0.03082 0.19618 1.17444 0.81385 0.78634 0.25330 0.93000 0.88017 0.73744 0.00790 0.07202 0.16910 1.17428 0.81401 0.74555 0.55071 0.92149 0.92520 0.81378 0.17696 0.09772 0.26573 1.17426 0.81392 0.73701 0.67500 0.95202 0.78661 0.88979 0.17615 -0.06266 0.27400 1.17433 0.81381 0.74466 0.70720 0.95053 0.83512 0.82082 0.08859 0.00443 0.25245 1.17436 0.81404 0.75455 0.52112 0.91750 0.94345 0.76596 0.02730 0.08250 0.22046 1.17433 0.81405 0.75001 0.51576 0.94442 0.90407 0.78939 0.14948 -0.00345 0.22755 1.17414 0.81431 0.72228 0.73284 0.88149 0.94012 0.93458 0.15363 0.26122 0.21227 0.48880 0.19294 0.51074 0.22945 0.51159 0.23067 0.51217 0.22386 0.50767 0.24792 0.50768 0.24792 0.50737 0.23108 2.2720 5.2780 -0.0045 5.7462 -74.9631 -105.5720 -96.3354 1.4619 -0.0017 0.0156 17.3271 -13.2818 -4.0453 1.4619 -0.0017 0.0156 60.7432 16.4541 -0.0446 20.1656 8.3669 -0.0333 16.3393 -10.1477 -0.0695 0.0151 -1942.0344 -2307.7049 -107.9565 -112.4566 -0.1538 -52.8104 0.0096 -0.1572 -0.1812 -684.9453 -402.7816 -387.5539 -0.0312 -0.0676 -19.1547 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 221.01909999999992 AuxInfo=1/0/N:14,13,12,9,7,11,10,8,6,5,2,1,4,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.1/rA:21ClClO1NC3C3C3C3C3C3C3C3C3CHHHHHHH/rB:;;;s4;s5;s4;s3s6;s7s8;s1s5;s2s6;s10;s11s12;s7;s4;s9;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 6.435851 0.000000 6.527206 2.928082 0.000000 3.018490 5.303052 4.140705 0.000000 2.809258 4.148146 3.719213 1.394261 0.000000 4.157785 2.846858 2.455660 2.456625 1.438378 0.000000 4.392020 5.566126 3.655865 1.391388 2.450124 2.881861 0.000000 5.335759 3.274957 1.275518 2.865961 2.535308 1.510535 2.506581 0.000000 5.332940 4.737600 2.390429 2.389034 2.826168 2.514973 1.379397 1.465568 0.000000 1.831527 4.604742 4.929540 2.434410 1.423321 2.480682 3.733401 3.848486 4.248299 0.000000 4.627777 1.812499 3.027398 3.726813 2.439578 1.426971 4.305068 2.602511 3.865657 2.796289 0.000000 2.797364 4.065641 5.228877 3.721344 2.461369 2.879343 4.909557 4.388755 5.152720 1.395788 2.444142 0.000000 4.112981 2.725317 4.430915 4.221572 2.827672 2.482068 5.135009 3.891350 4.992093 2.420800 1.406393 1.414008 0.000000 5.077116 7.064345 4.951318 2.462611 3.782869 4.387212 1.509973 3.919613 2.560915 4.887453 5.806171 6.181735 6.566361 0.000000 2.470683 6.183181 5.164902 1.024200 2.070380 3.364353 2.098898 3.890069 3.316957 2.580355 4.509234 3.972503 4.758454 2.608420 0.000000 6.378236 5.359361 2.615359 3.384452 3.919034 3.499207 2.146855 2.183154 1.092871 5.341092 4.762913 6.224930 5.977587 2.804040 4.230528 0.000000 2.929070 4.906054 6.306895 4.600282 3.452369 3.972788 5.869455 5.482090 6.211038 2.167170 3.436815 1.093445 2.182133 7.054447 4.671536 7.291167 0.000000 4.975060 2.806432 5.107304 5.314863 3.920927 3.464497 6.205271 4.769213 5.975398 3.413933 2.168593 2.177751 1.093291 7.650015 5.834958 6.915666 2.515336 0.000000 5.005019 7.587736 5.616765 2.776471 4.109643 4.868625 2.172081 4.554277 3.285303 5.054726 6.246913 6.383949 6.892276 1.106909 2.667346 3.569608 7.181891 7.976212 0.000000 5.004870 7.587527 5.617378 2.776432 4.109562 4.868595 2.172092 4.554474 3.285404 5.054584 6.246790 6.383778 6.892100 1.106908 2.667329 3.569801 7.181703 7.975997 1.788266 0.000000 6.148219 7.407410 4.963155 3.387447 4.596989 4.937356 2.155070 4.144474 2.680598 5.817137 6.360510 7.048283 7.277035 1.100188 3.678081 2.468546 7.977170 8.337068 1.786061 1.786072 0.000000 0.6639063 0.4807408 0.2793310 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= 165 165 165 165 165 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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= 5671 NPrTT= 28279 LenC2= 5116 LenP2D= 17055. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 4.34D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 163 163 163 163 163 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -1434.22920759926 -1433.48277060374 0.746436995528 -1434.17566227987 -0.692891676132 -1434.47410772738 -0.298445447508 -1434.49520393727 -0.021096209895 -1434.51702797491 -0.021824037636 -1434.51772413808 -0.000696163175 -1434.51807235684 -0.000348218759 -1434.51813545324 -0.000063096397 -1434.51814966566 -0.000014212421 -1434.51815322281 -0.000003557152 -1434.51814394168 0.000009281131 -1434.51814387859 0.000000063090 -1434.51814386395 0.000000014634 -1434.51814416730 -0.000000303347 -1434.51814424231 -0.000000075010 -1434.51814424364 -0.000000001325 -1434.51814424373 -0.000000000097 -1434.51814424371 0.000000000025 -1434.51814424374 -0.000000000031 -1434.51814424 20 1.430296159869e+03 -5.481499110641e+03 1.568473378397e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108247732. IVT= 107332 IEndB= 107332 NGot= 939524096 MDV= 833776385 LenX= 833776385 LenY= 833747044 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.93884463e-01 2.07651720e+00 -1.75098518e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 17 17 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.016219189 0.048280248 0.000013904 -0.026380200 -0.043487901 -0.000044832 -0.011258691 -0.084482424 0.000110120 -0.000043892 -0.017511716 -0.000009753 0.009140092 0.012205990 0.000005238 0.005425473 0.000554924 -0.000004592 -0.004006446 0.028236760 0.000003858 0.020939379 0.072989673 -0.000081037 -0.006584472 -0.018508809 -0.000023932 -0.006500265 -0.034118077 -0.000009670 0.006414317 0.025661128 0.000022446 -0.006561338 0.004296699 -0.000004064 -0.007363537 0.000276716 0.000002984 0.014469543 -0.001582259 -0.000002171 -0.002052193 0.001549075 0.000002863 0.003710881 0.000843398 0.000018432 0.000261437 0.000714210 0.000002596 -0.001345567 -0.001466809 -0.000002176 -0.000976634 0.003275998 0.002919512 -0.000983299 0.003280919 -0.002921384 -0.002523777 -0.001007742 0.000001657 0.084482424 0.018808352 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1434.53606806484 -1434.53616333756 -0.000095272722 -1434.53605480486 0.000108532707 -1434.53621590423 -0.000161099368 -1434.53622381608 -0.000007911851 -1434.53629861760 -0.000074801528 -1434.53629841001 0.000000207599 -1434.53629846098 -0.000000050975 -1434.53629877637 -0.000000315389 -1434.53629886493 -0.000000088557 -1434.53629886930 -0.000000004371 -1434.53629886940 -0.000000000106 -1434.53629886941 -0.000000000005 -1434.53629886944 -0.000000000028 -1434.53629887 14 1.429454100434e+03 -5.440342302208e+03 1.548309664620e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108247732. IVT= 107332 IEndB= 107332 NGot= 939524096 MDV= 833776385 LenX= 833776385 LenY= 833747044 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 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 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 V V V V V V V V -100.736150 -100.701994 -18.727579 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0.02479 0.02916 -0.00326 -0.01231 -0.00090 -0.05686 -0.05839 0.02023 0.01112 -0.00524 0.03835 -0.14738 -0.03230 0.03427 -0.04976 0.00273 0.01430 0.00375 -0.00005 -0.01202 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74384 1.22401 0.97483 1.00986 1.08801 0.93392 1.80082 1.78371 1.80288 0.22729 0.22883 0.22777 0.89992 0.68034 0.92000 0.92148 0.60639 0.98068 0.74385 1.22399 0.97502 1.00942 1.09850 0.91591 1.80018 1.78509 1.80185 0.22719 0.22856 0.22774 0.89469 0.70001 0.90794 0.86966 0.61258 0.95873 1.13255 0.85914 0.97591 0.86802 1.33175 1.03993 0.98956 0.44559 0.22551 0.36878 1.15908 0.83118 0.82192 0.74989 0.97318 1.00576 1.15934 0.08856 0.19843 0.45607 1.17432 0.81384 0.75935 0.31583 0.83680 0.93352 0.82010 0.03093 -0.27697 0.18795 1.17431 0.81383 0.74661 0.47922 0.91027 0.88573 0.81465 -0.18742 -0.22669 0.22913 1.17445 0.81404 0.77052 0.29551 0.86609 0.90438 0.77179 -0.14321 -0.01357 0.19896 1.17453 0.81389 0.78340 0.30020 0.91375 0.86115 0.72856 0.02434 0.05596 0.18443 1.17431 0.81405 0.74578 0.55791 0.91901 0.91466 0.80869 0.16403 0.09011 0.26819 1.17440 0.81392 0.73395 0.71946 0.93827 0.74097 0.87954 0.13603 -0.06065 0.26951 1.17447 0.81384 0.74035 0.75373 0.92837 0.79809 0.80759 0.04151 0.01791 0.24650 1.17438 0.81407 0.75554 0.53596 0.91569 0.93814 0.76292 0.03874 0.08614 0.22260 1.17436 0.81408 0.75143 0.52569 0.94549 0.89298 0.78464 0.15007 -0.01649 0.23188 1.17417 0.81433 0.72241 0.73494 0.87301 0.93806 0.93225 0.15159 0.25160 0.20923 0.48642 0.19187 0.50917 0.23401 0.50991 0.22746 0.50973 0.22353 0.50520 0.25192 0.50520 0.25193 0.50801 0.23120 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Cl Cl O N C C C C C C C C C C H H H H H H H -0.054583 0.019092 -0.236730 -0.443402 0.404335 0.360360 0.361057 0.159783 -0.456737 -0.345390 -0.322365 -0.244183 -0.254112 -0.801568 0.321709 0.256816 0.262638 0.266745 0.242872 0.242870 0.260791 0.00000 8.95445421e-01 2.27850739e+00 -7.46043130e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.2760 5.7914 -0.0019 6.2226 -74.1172 -108.5749 -96.9291 1.1484 -0.0006 0.0087 19.0898 -15.3678 -3.7220 1.1484 -0.0006 0.0087 62.1295 23.9492 -0.0103 19.6920 11.1425 -0.0048 17.1523 -8.7678 -0.0322 0.0049 -1995.8966 -2444.4844 -109.1125 -150.6956 -0.0841 -82.3549 -0.0099 -0.0820 -0.1155 -710.8405 -415.3177 -407.2626 -0.0244 -0.0368 -30.1929 0 -1434.5362989 4.447E-9 6.38E-4 14.1928314,-11.4256158,-2.7672156,0.8537851,-0.0004779,0.0064672 C01 [X(C10H7Cl2N1O1)] 0.8954454 2.2785074 -0.000746 @ 0.000159638 0.000693403 -0.000000058 0.000080507 0.000164197 0.000001902 0.000256162 0.001326017 -0.000032143 0.000335297 0.000753675 -0.000000499 0.000358102 0.001421997 0.000000039 -0.000812804 -0.002157505 -0.000017013 -0.000173496 -0.000610560 -0.000003780 -0.000215226 -0.000401216 0.000069851 -0.000117586 -0.000217082 -0.000016938 -0.000852332 -0.002529591 0.000000762 0.000851643 0.001204236 -0.000004257 0.000459324 0.001590108 0.000000732 -0.000514580 -0.001329020 0.000000640 -0.000342141 0.000000196 0.000003531 -0.000034222 -0.000053417 -0.000001949 -0.000106227 0.000257837 0.000000435 0.000163048 -0.000098116 -0.000000724 0.000257813 0.000027822 0.000000604 0.000102023 -0.000067305 -0.000138707 0.000100802 -0.000068955 0.000138279 0.000044254 0.000093282 -0.000000708 221.01909999999992 AuxInfo=1/0/N:14,13,12,9,7,11,10,8,6,5,2,1,4,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.1/rA:21ClClO1NC3C3C3C3C3C3C3C3C3CHHHHHHH/rB:;;;s4;s5;s4;s3s6;s7s8;s1s5;s2s6;s10;s11s12;s7;s4;s9;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000282967 EM64L-G09RevD.01 30-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C10H7Cl2NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 221.01909999999992 0 1 AuxInfo=1/0/N:14,13,12,9,7,11,10,8,6,5,2,1,4,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.1/rA:21ClClO1NC3C3C3C3C3C3C3C3C3CHHHHHHH/rB:;;;s4;s5;s4;s3s6;s7s8;s1s5;s2s6;s10;s11s12;s7;s4;s9;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10741.inp" -scrdir="/scratch/" chk=000282967-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 000282967 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 35 35 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 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 3 3 0 2 0 0 0 0 0 0 0 0 0 0 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 (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| 0.002546 0.000648 0.006978 0.001895 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -2.107633e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1028.0422672099 170 388 170 58 58 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 21 21 21 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 0 221.01909999999992 AuxInfo=1/0/N:14,13,12,9,7,11,10,8,6,5,2,1,4,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.1/rA:21ClClO1NC3C3C3C3C3C3C3C3C3CHHHHHHH/rB:;;;s4;s5;s4;s3s6;s7s8;s1s5;s2s6;s10;s11s12;s7;s4;s9;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 6.435851 0.000000 6.527206 2.928082 0.000000 3.018491 5.303052 4.140704 0.000000 2.809258 4.148146 3.719212 1.394262 0.000000 4.157785 2.846857 2.455660 2.456625 1.438378 0.000000 4.392021 5.566126 3.655865 1.391388 2.450124 2.881862 0.000000 5.335758 3.274958 1.275518 2.865960 2.535308 1.510535 2.506580 0.000000 5.332940 4.737600 2.390429 2.389033 2.826167 2.514973 1.379397 1.465568 0.000000 1.831527 4.604741 4.929539 2.434410 1.423321 2.480682 3.733401 3.848486 4.248299 0.000000 4.627776 1.812499 3.027398 3.726814 2.439577 1.426971 4.305069 2.602511 3.865657 2.796289 0.000000 2.797364 4.065640 5.228876 3.721345 2.461369 2.879343 4.909557 4.388755 5.152720 1.395787 2.444142 0.000000 4.112981 2.725316 4.430914 4.221572 2.827671 2.482068 5.135009 3.891350 4.992092 2.420799 1.406392 1.414008 0.000000 5.077117 7.064346 4.951317 2.462611 3.782869 4.387213 1.509973 3.919613 2.560915 4.887453 5.806172 6.181736 6.566361 0.000000 2.470683 6.183181 5.164901 1.024200 2.070380 3.364353 2.098898 3.890069 3.316957 2.580356 4.509234 3.972503 4.758453 2.608420 0.000000 6.378236 5.359362 2.615359 3.384451 3.919034 3.499207 2.146854 2.183153 1.092871 5.341092 4.762914 6.224930 5.977586 2.804040 4.230528 0.000000 2.929070 4.906054 6.306895 4.600282 3.452369 3.972789 5.869456 5.482091 6.211038 2.167170 3.436816 1.093445 2.182135 7.054448 4.671536 7.291167 0.000000 4.975060 2.806431 5.107303 5.314863 3.920926 3.464496 6.205272 4.769213 5.975398 3.413932 2.168593 2.177751 1.093291 7.650015 5.834958 6.915666 2.515336 0.000000 5.005020 7.587736 5.616765 2.776471 4.109643 4.868626 2.172081 4.554277 3.285303 5.054726 6.246913 6.383949 6.892276 1.106909 2.667346 3.569608 7.181891 7.976212 0.000000 5.004870 7.587526 5.617377 2.776431 4.109561 4.868595 2.172092 4.554474 3.285404 5.054584 6.246790 6.383778 6.892099 1.106908 2.667329 3.569800 7.181703 7.975997 1.788266 0.000000 6.148219 7.407410 4.963155 3.387446 4.596990 4.937356 2.155070 4.144474 2.680599 5.817137 6.360511 7.048283 7.277035 1.100187 3.678081 2.468546 7.977170 8.337068 1.786060 1.786072 0.000000 C10H7Cl2NO 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 0 221.01909999999992 AuxInfo=1/0/N:14,13,12,9,7,11,10,8,6,5,2,1,4,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.1/rA:21ClClO1NC3C3C3C3C3C3C3C3C3CHHHHHHH/rB:;;;s4;s5;s4;s3s6;s7s8;s1s5;s2s6;s10;s11s12;s7;s4;s9;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;; 0.6639063 0.4807408 0.2793310 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= 5671 NPrTT= 28279 LenC2= 5116 LenP2D= 17055. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 4.34D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 163 163 163 163 163 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -1434.25360298112 -1433.41635955947 0.837243421657 -1434.19337270150 -0.777013142036 -1434.48040968898 -0.287036987474 -1434.50904306145 -0.028633372476 -1434.53426298083 -0.025219919381 -1434.53553670269 -0.001273721859 -1434.53610535701 -0.000568654314 -1434.53619227722 -0.000086920212 -1434.53621982491 -0.000027547693 -1434.53623098636 -0.000011161445 -1434.53623390253 -0.000002916177 -1434.53628127314 -0.000047370611 -1434.53628134771 -0.000000074567 -1434.53628101294 0.000000334770 -1434.53628150809 -0.000000495148 -1434.53628154391 -0.000000035822 -1434.53628154464 -0.000000000732 -1434.53628154474 -0.000000000099 -1434.53628154477 -0.000000000024 -1434.53628154476 0.000000000005 -1434.53628154 21 1.429454281616e+03 -5.440342796320e+03 1.548309965949e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=108248008. IVT= 107608 IEndB= 107608 NGot= 939524096 MDV= 833776109 LenX= 833776109 LenY= 833746768 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 939523712 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=108146888. 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 9.84D-15 1.52D-09 XBig12= 6.05D+02 1.70D+01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 9.84D-15 1.52D-09 XBig12= 2.53D+02 2.57D+00. 63 vectors produced by pass 2 Test12= 9.84D-15 1.52D-09 XBig12= 1.62D+00 1.77D-01. 63 vectors produced by pass 3 Test12= 9.84D-15 1.52D-09 XBig12= 2.39D-03 6.46D-03. 56 vectors produced by pass 4 Test12= 9.84D-15 1.52D-09 XBig12= 1.27D-06 1.44D-04. 13 vectors produced by pass 5 Test12= 9.84D-15 1.52D-09 XBig12= 1.08D-10 1.65D-06. 2 vectors produced by pass 6 Test12= 9.84D-15 1.52D-09 XBig12= 2.15D-14 2.01D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 323 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 140.03 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 194.068 -3.663 169.608 -0.010 -0.001 56.411 449.938 -59.750 334.636 0.009 -0.014 84.378 (Enter /mnt/data/applications/G09/g09/l716.exe) PT954.500S 2018-03-30T18:39:30.000+02:00 -100.73614 -100.70199 -18.72758 -14.07434 -9.99590 -9.99061 -9.98526 -9.98424 -9.98124 -9.94956 -9.94636 -9.93513 -9.92745 -9.91138 -9.21507 -9.18090 -7.04060 -7.02730 -7.02678 -7.00718 -6.99327 -6.99165 -0.93136 -0.91966 -0.83532 -0.80781 -0.76390 -0.74536 -0.72427 -0.67234 -0.67058 -0.60692 -0.58360 -0.56897 -0.51084 -0.50540 -0.48130 -0.44374 -0.43656 -0.42668 -0.41162 -0.39902 -0.39488 -0.38839 -0.37747 -0.36055 -0.34825 -0.34711 -0.34407 -0.33170 -0.31637 -0.30538 -0.28172 -0.26525 -0.25812 -0.23114 -0.20241 -0.18354 -0.09188 -0.07001 -0.04748 -0.04022 -0.01668 0.02480 0.04172 0.07670 0.10110 0.10684 0.11147 0.12787 0.13914 0.14310 0.15107 0.16070 0.17123 0.19023 0.19991 0.20196 0.22549 0.22882 0.24002 0.24428 0.24698 0.25297 0.28311 0.28415 0.31313 0.31568 0.31646 0.33378 0.33591 0.35056 0.35193 0.35653 0.35683 0.37154 0.38024 0.38552 0.39683 0.40372 0.42272 0.44047 0.44088 0.45318 0.46645 0.49569 0.51753 0.52805 0.54738 0.55837 0.58377 0.59377 0.60714 0.62392 0.62980 0.68143 0.68252 0.70484 0.70672 0.71735 0.73232 0.74781 0.78668 0.79315 0.81000 0.84220 0.84842 0.85875 0.91898 0.93432 0.96799 0.97989 0.99719 1.01110 1.03592 1.05488 1.07405 1.09312 1.12116 1.13475 1.15439 1.18493 1.22299 1.25288 1.31568 1.37726 1.42470 1.70502 5.84681 5.88051 5.88143 5.89753 5.91435 5.94349 8.81534 8.86683 22.23867 22.44817 22.51601 22.54944 22.57088 22.60856 22.64641 22.66382 22.70865 22.75656 31.47189 41.57844 217.72138 217.77495 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 Cl Cl O N C C C C C C C C C C H H H H H H H -0.054611 0.019006 -0.236744 -0.443629 0.404832 0.359960 0.361252 0.159926 -0.456840 -0.345438 -0.322275 -0.244191 -0.254076 -0.801601 0.321713 0.256790 0.262636 0.266737 0.242879 0.242877 0.260798 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Cl Cl O N C C C C C C C C C C -0.054611 0.019006 -0.236744 -0.121916 0.404832 0.359960 0.361252 0.159926 -0.200050 -0.345438 -0.322275 0.018444 0.012662 -0.055047 0.00000 2.35204652e+00 -6.79605023e-01 7.46278795e-04 1.94068236e+02 -3.66255952e+00 1.69608279e+02 -9.72158066e-03 -5.70847487e-04 5.64108195e+01 -0.0010 0.0008 0.0026 0.9776 4.1498 10.7683 47.2707 87.7474 111.9075 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 47.2142 87.7451 111.8999 134.4393 172.3467 174.0449 208.6683 278.1678 299.4493 305.9910 309.0113 327.6715 419.8584 477.8923 480.4251 534.6644 545.3487 561.7347 591.2905 602.1391 639.3850 684.3193 687.1324 772.1153 799.3812 808.0877 866.8773 908.1496 936.3457 993.6382 1011.5114 1052.2724 1084.1553 1127.5659 1151.3823 1198.5668 1242.1175 1265.3201 1343.1615 1380.2158 1398.2191 1409.1599 1422.8425 1460.9459 1468.3283 1501.8855 1547.9060 1566.7195 1598.4308 1653.3648 2979.4621 3055.1197 3118.5922 3164.1512 3180.7527 3182.2716 3502.7793 9.4763 9.0257 1.1276 4.7370 6.7490 3.0852 17.1997 5.4198 3.7985 5.8770 25.9347 11.2233 5.9356 6.9045 4.3196 7.4473 4.2055 7.8613 5.4787 3.2823 1.6289 2.8403 5.3533 5.0706 7.2001 1.3233 1.4906 5.5562 1.3420 3.4747 1.8019 1.5160 4.8288 1.8809 2.2152 1.8753 2.5292 2.2997 2.4786 4.5404 2.1535 1.5761 2.9544 1.2068 1.0430 3.2963 6.3267 5.3927 7.8861 5.3921 1.0394 1.0979 1.0969 1.0889 1.0929 1.0976 1.0771 0.0124 0.0409 0.0083 0.0504 0.1181 0.0551 0.4413 0.2471 0.2007 0.3242 1.4591 0.7100 0.6165 0.9291 0.5874 1.2543 0.7369 1.4615 1.1286 0.7012 0.3923 0.7837 1.4892 1.7810 2.7108 0.5091 0.6600 2.6999 0.6932 2.0213 1.0862 0.9890 3.3440 1.4089 1.7302 1.5873 2.2991 2.1693 2.6346 5.0962 2.4806 1.8440 3.5240 1.5175 1.3249 4.3807 8.9313 7.7990 11.8713 8.6845 5.4364 6.0378 6.2853 6.4231 6.5147 6.5492 7.7864 4.9961 1.5887 0.0417 0.5299 3.8657 0.1079 0.8681 0.9403 1.8388 0.4287 0.5808 4.3868 0.4477 23.3096 7.0437 1.8279 2.7122 18.2193 1.9484 1.9169 47.5579 29.2323 10.8457 0.7015 6.6919 44.9239 35.1678 63.0645 0.0171 8.6141 48.0485 9.5582 33.1941 13.9463 10.1409 0.5159 26.0746 2.2126 5.3097 6.4407 55.9440 43.9060 16.3816 63.7002 18.4790 172.2534 110.1093 84.8467 82.1166 200.1246 20.3259 13.9601 8.9501 0.4426 2.2120 0.8453 77.6738 17 17 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.00 0.00 -0.09 0.00 0.00 0.24 0.00 0.00 -0.54 0.00 0.00 0.04 0.00 0.00 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