Gaussian 09 GINC-KIMIK2020 CBGUSER 000067477 EM64L-G09RevD.01 1-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 162.12709999999998 0 1 AuxInfo=1/0/N:13,12,10,9,7,8,11,5,4,6,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.2/rA:20NN2N2C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;s2;s1;s4;s1s2;s5;s6s7;s4;s5;s1s3;s9;s10s12;s7;s8;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1526.inp" -scrdir="/scratch/" chk=000067477.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000067477 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 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 (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 1 1 2 2 3 4 4 5 5 6 7 7 8 9 9 10 10 11 12 12 13 4 6 11 3 6 11 5 9 7 10 8 8 14 15 12 16 13 17 18 13 19 20 1.4081 1.3823 1.3652 1.3786 1.3174 1.3145 1.4081 1.3946 1.4716 1.3969 1.4169 1.3426 1.0847 1.0845 1.3954 1.085 1.397 1.087 1.0807 1.3971 1.0866 1.0865 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 6 3 2 1 1 5 4 4 7 1 1 2 5 5 8 6 6 7 4 4 12 5 5 13 1 1 3 9 9 13 10 10 12 1 1 1 2 3 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 6 11 11 6 11 5 9 9 7 10 10 2 8 8 8 14 14 7 15 15 12 16 16 13 17 17 3 18 18 13 19 19 12 20 20 124.0248 130.5336 105.4416 107.9287 107.8111 116.3942 122.2766 121.3292 119.6742 119.0156 121.3102 109.0304 118.8711 132.0985 120.7144 118.6083 120.6773 120.3213 119.1935 120.4852 118.8944 122.2941 118.8115 119.9259 120.9037 119.1703 109.7883 124.5515 125.6603 120.4272 119.8231 119.7497 120.4077 119.8026 119.7896 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D51 D52 D53 6 6 11 11 4 4 11 11 4 4 6 6 6 3 3 2 2 1 1 9 9 1 1 5 5 4 4 10 10 4 4 7 7 1 1 2 2 5 5 14 14 4 4 16 16 5 5 17 17 9 9 19 19 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 12 12 12 12 4 4 4 4 6 6 6 6 11 11 11 11 3 6 6 11 11 5 5 5 5 9 9 9 9 7 7 7 7 10 10 10 10 8 8 8 8 8 8 8 8 12 12 12 12 13 13 13 13 13 13 13 13 5 9 5 9 2 8 2 8 3 18 3 18 11 1 8 1 18 7 10 7 10 12 16 12 16 8 14 8 14 13 17 13 17 7 15 7 15 6 15 6 15 13 19 13 19 12 20 12 20 10 20 10 20 -0.0165 -179.9804 179.9274 -0.0364 179.9711 -0.0153 0.0153 -179.9711 -179.9603 0.0229 -0.0085 179.9748 0.0108 -0.0161 179.9678 -0.0011 -179.9841 0.0397 -179.9315 -179.9961 0.0327 179.9343 -0.0467 -0.0278 179.9912 -0.0331 179.9719 179.9374 -0.0576 0.0007 179.9748 -179.97 0.0041 0.0233 -179.9885 -179.9593 0.0289 0.0003 -179.9877 179.9953 0.0072 -0.0104 -179.9902 179.9713 -0.0085 -0.0384 179.996 179.987 0.0214 0.0436 -179.9908 -179.9767 -0.011 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 120 120 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 20 20 20 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= 4278 NPrTT= 22449 LenC2= 4066 LenP2D= 14780. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 6.44D-04 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Using GEDIIS/GDIIS optimizer. local minimum Step number 3 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01592 0.01744 0.01883 0.01910 0.01991 0.02006 0.02067 0.02128 0.02129 0.02130 0.02139 0.02146 0.02155 0.02247 0.02319 0.02415 0.02466 0.14218 0.16000 0.16000 0.16000 0.16000 0.16023 0.16062 0.21447 0.22008 0.22468 0.23424 0.23748 0.24613 0.24796 0.27127 0.33358 0.35154 0.35215 0.35251 0.35411 0.35428 0.35569 0.35913 0.38043 0.40703 0.42230 0.42506 0.43421 0.44548 0.45487 0.46345 0.46663 0.47872 0.52198 0.55968 0.58089 0.62865 RFO step: Lambda=-4.83011510D-05 EMin= 1.59159910D-02 1 2 3 0.00183634 0.00000370 0.00000000 0.00000317 0.00000083 0.00000083 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 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 D51 D52 D53 2.67252 2.68442 2.63870 2.67587 2.57387 2.55715 2.71503 2.67412 2.75113 2.69068 2.71174 2.60939 2.06946 2.06458 2.66011 2.06861 2.65609 2.07109 2.05072 2.68446 2.06964 2.06894 2.14425 2.30866 1.83028 1.86726 1.88551 2.04165 2.12992 2.11162 2.09556 2.06120 2.12642 1.91627 2.08674 2.28018 2.11933 2.06074 2.10312 2.07883 2.06038 2.14397 2.08549 2.10769 2.09000 2.11185 2.07488 2.09646 1.92547 2.18073 2.17698 2.10300 2.08513 2.09506 2.09322 2.09630 2.09366 0.00001 3.14147 3.14142 -0.00031 3.14144 -0.00006 0.00000 -3.14151 -3.14139 0.00020 0.00004 -3.14156 0.00005 -0.00003 3.14146 -0.00006 3.14154 -0.00001 3.14148 -3.14146 0.00002 -3.14150 -0.00003 -0.00005 3.14142 0.00004 3.14154 -3.14143 0.00006 -0.00002 -3.14154 3.14146 -0.00006 0.00009 -3.14150 -3.14139 0.00021 -0.00009 3.14150 -3.14158 0.00001 0.00008 3.14154 -3.14139 0.00007 0.00005 3.14155 3.14156 -0.00012 -0.00008 -3.14158 -3.14154 0.00014 -0.00050 -0.00004 -0.00148 0.00077 0.00047 -0.00031 -0.00030 0.00036 -0.00089 0.00073 -0.00114 0.00025 -0.00017 -0.00033 -0.00084 -0.00022 -0.00127 -0.00004 -0.00006 0.00012 -0.00017 -0.00018 -0.00012 0.00051 -0.00039 -0.00140 0.00033 0.00003 0.00021 -0.00024 0.00005 -0.00032 0.00028 0.00089 0.00009 -0.00098 -0.00006 0.00044 -0.00038 0.00002 -0.00022 0.00019 0.00030 -0.00050 0.00020 0.00032 -0.00047 0.00015 0.00057 -0.00022 -0.00035 -0.00007 0.00018 -0.00010 0.00001 0.00011 -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 0.00000 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 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00110 0.00095 0.00071 0.00206 0.00149 0.00081 0.00055 0.00020 -0.00216 0.00057 -0.00043 0.00056 0.00027 -0.00001 -0.00069 0.00027 -0.00073 0.00027 0.00018 0.00046 0.00013 0.00004 -0.00130 0.00064 0.00066 0.00028 -0.00043 0.00020 -0.00055 0.00035 0.00070 -0.00098 0.00028 -0.00066 0.00128 -0.00063 0.00007 0.00059 -0.00067 -0.00095 -0.00041 0.00137 0.00011 -0.00106 0.00095 0.00064 -0.00160 0.00096 0.00015 0.00048 -0.00063 -0.00011 -0.00020 0.00031 -0.00001 0.00011 -0.00010 0.00002 -0.00003 0.00007 0.00002 0.00004 0.00002 0.00000 -0.00002 -0.00004 -0.00002 0.00001 0.00002 0.00001 -0.00001 0.00002 -0.00001 -0.00003 -0.00005 -0.00009 0.00000 -0.00004 0.00008 0.00006 0.00003 0.00001 0.00005 0.00004 0.00009 0.00008 0.00001 0.00003 -0.00003 -0.00001 -0.00002 -0.00001 -0.00005 -0.00004 -0.00001 -0.00002 0.00000 -0.00001 0.00002 -0.00001 0.00004 0.00001 0.00004 0.00000 0.00001 -0.00003 -0.00005 -0.00001 -0.00003 0.00002 -0.00075 -0.00018 -0.00346 0.00147 0.00087 -0.00060 -0.00060 0.00105 -0.00197 0.00185 -0.00260 0.00068 -0.00053 -0.00094 -0.00163 -0.00071 -0.00269 -0.00016 -0.00023 0.00027 -0.00051 -0.00048 0.00014 0.00269 -0.00283 -0.00536 0.00171 -0.00004 0.00110 -0.00106 -0.00007 -0.00099 0.00106 0.00466 -0.00035 -0.00431 -0.00012 0.00262 -0.00250 0.00043 -0.00146 0.00103 0.00151 -0.00291 0.00139 0.00143 -0.00247 0.00104 0.00183 -0.00064 -0.00119 -0.00059 0.00135 -0.00076 -0.00030 0.00090 -0.00059 -0.00004 0.00012 0.00000 0.00016 0.00007 0.00004 0.00004 0.00001 -0.00019 -0.00006 -0.00016 -0.00003 -0.00018 0.00008 0.00012 0.00021 0.00008 0.00005 0.00019 -0.00011 0.00003 -0.00016 -0.00001 0.00001 0.00016 -0.00007 0.00006 -0.00022 -0.00008 0.00001 -0.00008 0.00015 0.00006 -0.00005 -0.00007 -0.00009 -0.00011 0.00007 0.00009 -0.00006 -0.00004 -0.00010 0.00007 -0.00025 -0.00008 -0.00010 0.00004 0.00000 0.00013 0.00014 0.00001 -0.00003 -0.00017 -0.00185 0.00077 -0.00275 0.00353 0.00237 0.00021 -0.00005 0.00125 -0.00412 0.00242 -0.00303 0.00124 -0.00026 -0.00094 -0.00232 -0.00044 -0.00343 0.00011 -0.00005 0.00072 -0.00037 -0.00044 -0.00115 0.00333 -0.00217 -0.00508 0.00127 0.00016 0.00054 -0.00071 0.00063 -0.00197 0.00134 0.00400 0.00094 -0.00494 -0.00005 0.00322 -0.00316 -0.00052 -0.00188 0.00240 0.00163 -0.00396 0.00234 0.00206 -0.00407 0.00201 0.00198 -0.00015 -0.00182 -0.00071 0.00115 -0.00044 -0.00031 0.00101 -0.00070 -0.00002 0.00010 0.00007 0.00018 0.00011 0.00005 0.00004 -0.00001 -0.00023 -0.00008 -0.00015 0.00000 -0.00017 0.00007 0.00014 0.00020 0.00005 0.00001 0.00010 -0.00011 -0.00001 -0.00008 0.00005 0.00004 0.00017 -0.00003 0.00010 -0.00013 -0.00001 0.00002 -0.00005 0.00012 0.00005 -0.00007 -0.00008 -0.00014 -0.00015 0.00006 0.00007 -0.00007 -0.00006 -0.00008 0.00006 -0.00021 -0.00006 -0.00006 0.00004 0.00001 0.00011 0.00009 0.00000 -0.00006 -0.00015 2.67067 2.68519 2.63596 2.67940 2.57624 2.55736 2.71499 2.67537 2.74700 2.69310 2.70871 2.61063 2.06920 2.06364 2.65779 2.06817 2.65266 2.07120 2.05067 2.68519 2.06927 2.06849 2.14310 2.31198 1.82810 1.86218 1.88678 2.04181 2.13046 2.11091 2.09619 2.05923 2.12776 1.92027 2.08768 2.27524 2.11928 2.06396 2.09995 2.07831 2.05851 2.14637 2.08712 2.10373 2.09234 2.11391 2.07081 2.09846 1.92745 2.18058 2.17516 2.10229 2.08628 2.09462 2.09291 2.09731 2.09296 0.00000 3.14156 3.14149 -0.00013 3.14155 0.00000 0.00004 -3.14152 3.14157 0.00012 -0.00011 -3.14156 -0.00011 0.00004 -3.14159 0.00014 3.14159 0.00000 3.14158 -3.14157 0.00001 -3.14158 0.00002 -0.00001 3.14159 0.00002 -3.14155 -3.14157 0.00005 -0.00001 -3.14159 3.14158 -0.00001 0.00002 -3.14158 -3.14153 0.00005 -0.00002 3.14158 3.14154 -0.00004 0.00000 -3.14158 3.14159 0.00001 -0.00001 3.14158 3.14158 -0.00002 0.00001 -3.14158 3.14158 -0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001479 0.000371 0.008398 0.001838 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.844844e-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 1 1 2 2 3 4 4 5 5 6 7 7 8 9 9 10 10 11 12 12 13 4 6 11 3 6 11 5 9 7 10 8 8 14 15 12 16 13 17 18 13 19 20 1.4142 1.4205 1.3963 1.416 1.362 1.3532 1.4367 1.4151 1.4558 1.4238 1.435 1.3808 1.0951 1.0925 1.4077 1.0947 1.4055 1.096 1.0852 1.4206 1.0952 1.0948 -DE/DX = -0.0005|-DE/DX = 0.0|-DE/DX = -0.0015|-DE/DX = 0.0008|-DE/DX = 0.0005|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = 0.0004|-DE/DX = -0.0009|-DE/DX = 0.0007|-DE/DX = -0.0011|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = -0.0008|-DE/DX = -0.0002|-DE/DX = -0.0013|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002 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 4 4 6 3 2 1 1 5 4 4 7 1 1 2 5 5 8 6 6 7 4 4 12 5 5 13 1 1 3 9 9 13 10 10 12 1 1 1 2 3 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 6 11 11 6 11 5 9 9 7 10 10 2 8 8 8 14 14 7 15 15 12 16 16 13 17 17 3 18 18 13 19 19 12 20 20 122.8567 132.2762 104.8671 106.9861 108.0315 116.9781 122.0353 120.9867 120.067 118.098 121.835 109.794 119.5615 130.6445 121.4287 118.0716 120.4997 119.108 118.0513 122.8407 119.4898 120.7617 119.7485 120.9999 118.8821 120.118 110.3212 124.9468 124.732 120.4929 119.469 120.0381 119.9328 120.1094 119.9579 -DE/DX = -0.0001|-DE/DX = 0.0005|-DE/DX = -0.0004|-DE/DX = -0.0014|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = 0.0009|-DE/DX = 0.0001|-DE/DX = -0.001|-DE/DX = -0.0001|-DE/DX = 0.0004|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = -0.0005|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = -0.0005|-DE/DX = 0.0001|-DE/DX = 0.0006|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-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 D50 D51 D52 6 6 11 11 4 4 11 11 4 4 6 6 6 3 3 2 2 1 1 9 9 1 1 5 5 4 4 10 10 4 4 7 7 1 1 2 2 5 5 14 14 4 4 16 16 5 5 17 17 9 9 19 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 12 12 12 4 4 4 4 6 6 6 6 11 11 11 11 3 6 6 11 11 5 5 5 5 9 9 9 9 7 7 7 7 10 10 10 10 8 8 8 8 8 8 8 8 12 12 12 12 13 13 13 13 13 13 13 5 9 5 9 2 8 2 8 3 18 3 18 11 1 8 1 18 7 10 7 10 12 16 12 16 8 14 8 14 13 17 13 17 7 15 7 15 6 15 6 15 13 19 13 19 12 20 12 20 10 20 10 0.0008 179.9928 179.9901 -0.0179 179.9915 -0.0033 -0.0003 -179.995 180.0116 0.0113 0.0022 -179.998 0.003 -0.0016 -180.0076 -0.0033 179.9969 -0.0004 179.9933 -179.9925 0.0013 -179.9945 -0.0017 -0.0029 179.99 0.0025 -180.0031 -179.991 0.0034 -0.0013 -179.9968 179.9923 -0.0032 0.0053 -179.9946 -179.9882 0.0119 -0.0049 179.9949 180.0008 0.0007 0.0044 -180.0028 180.0115 0.0043 0.0029 179.9974 179.9984 -0.0071 -0.0045 -179.999 180.0028 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 162.12709999999998 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 1.15915 0.83094 0.83922 0.68498 1.00906 1.01823 1.10301 0.13222 0.09529 0.41446 1.15992 0.83005 0.90438 0.77917 1.08940 0.89588 0.88995 0.22164 0.03532 0.28226 1.15999 0.83003 0.90898 0.79484 1.10262 0.90031 0.85439 0.20536 0.04056 0.28257 1.17427 0.81386 0.76206 0.30652 0.81333 0.96885 0.83562 0.02737 -0.14739 0.18957 1.17428 0.81389 0.75627 0.40930 0.94025 0.90653 0.79240 -0.13022 -0.21897 0.20952 1.17429 0.81393 0.78419 0.23545 0.86152 0.89673 0.86371 0.07989 -0.04507 0.20440 1.17435 0.81404 0.75475 0.50847 0.93764 0.92724 0.76619 0.02368 0.12767 0.24622 1.17429 0.81409 0.75434 0.50534 0.95704 0.93169 0.77049 0.00857 0.13437 0.21623 1.17429 0.81406 0.75033 0.51961 0.93181 0.93628 0.78639 0.05345 0.13582 0.24247 1.17434 0.81402 0.75419 0.54895 0.92697 0.95088 0.75603 0.06240 0.17829 0.23786 1.17427 0.81417 0.78010 0.40222 0.84692 0.92546 0.86146 0.10921 0.13310 0.21473 1.17438 0.81411 0.75694 0.53000 0.92814 0.94343 0.75045 0.02503 0.07370 0.23381 1.17437 0.81412 0.75457 0.52638 0.95159 0.91812 0.75844 0.15928 -0.04082 0.23737 0.51808 0.22992 0.51304 0.22685 0.51849 0.23474 0.51852 0.23324 0.51243 0.21776 0.51848 0.23914 0.51902 0.23957 -6.8283 0.3304 -0.0011 6.8363 -89.6699 -61.4252 -78.1304 3.2592 -0.0156 0.0046 -13.2614 14.9833 -1.7219 3.2592 -0.0156 0.0046 -122.6638 4.4678 -0.0052 -10.2913 13.9640 -0.0031 9.3068 -0.5236 -0.0051 -0.0013 -2154.5338 -683.0585 -82.6581 59.5752 -0.2418 18.2121 0.0156 0.0330 -0.0073 -445.4511 -364.9068 -164.8025 0.0403 -0.0101 -3.5094 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 162.12709999999998 AuxInfo=1/0/N:13,12,10,9,7,8,11,5,4,6,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.2/rA:20NN2N2C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;s2;s1;s4;s1s2;s5;s6s7;s4;s5;s1s3;s9;s10s12;s7;s8;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.276725 0.000000 2.256827 1.416009 0.000000 1.414236 3.621633 3.646925 0.000000 2.430594 4.182187 4.628002 1.436733 0.000000 1.420535 1.362036 2.233181 2.489554 2.838043 0.000000 2.807692 3.739056 4.605025 2.505900 1.455834 2.427697 0.000000 2.467488 2.541758 3.648952 2.896404 2.474388 1.434991 1.380832 0.000000 2.475000 4.744995 4.410777 1.415083 2.481954 3.787265 3.807250 4.311468 0.000000 3.726744 5.603044 5.972964 2.453263 1.423846 4.261831 2.516661 3.777408 2.836201 0.000000 1.396341 2.241077 1.353186 2.570348 3.792701 2.232836 4.170893 3.596183 3.108638 5.009722 0.000000 3.747796 6.018632 5.797676 2.438273 2.847729 4.927693 4.303402 5.147793 1.407672 2.446655 4.511660 0.000000 4.238535 6.380730 6.463541 2.825119 2.462589 5.121784 3.802976 4.936941 2.455386 1.405542 5.302644 1.420556 0.000000 3.902329 4.674859 5.647094 3.481973 2.195267 3.430737 1.095111 2.154279 4.673535 2.733068 5.264753 4.924861 4.133616 0.000000 3.443765 2.836792 4.162954 3.988052 3.483185 2.174246 2.176364 1.092530 5.403114 4.688763 4.405497 6.223060 5.929411 2.529252 0.000000 2.737344 4.848431 4.195181 2.187535 3.476836 4.154877 4.691425 4.964873 1.094660 3.930811 2.842394 2.170026 3.444733 5.634950 6.032710 0.000000 4.603276 6.254578 6.800071 3.446167 2.176226 4.892553 2.735208 4.110630 3.932172 1.095973 5.946584 3.441943 2.173162 2.493502 4.847006 5.026783 0.000000 2.205311 3.288926 2.163805 2.973463 4.360809 3.285559 4.999423 4.595121 2.999835 5.394904 1.085196 4.375816 5.408079 6.090053 5.458558 2.365174 6.416950 0.000000 4.637260 6.911028 6.529943 3.429454 3.942936 5.903524 5.398602 6.217714 2.167464 3.438301 5.194724 1.095208 2.185191 6.003605 7.299161 2.489628 4.346398 4.851139 0.000000 5.333346 7.464253 7.556406 3.919936 3.453158 6.189260 4.686339 5.907283 3.444281 2.172126 6.382190 2.184018 1.094834 4.832337 6.852797 4.343984 2.504708 6.435661 2.515511 0.000000 1.8409560 0.6777510 0.4953771 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= 142 142 142 142 142 MxSgAt= 20 MxSgA2= 20. 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 20 20 20 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 20 20 20 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= 4278 NPrTT= 22449 LenC2= 4059 LenP2D= 14684. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 6.78D-04 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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= 142 142 142 142 142 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -548.610342819946 -548.626783619308 -0.016440799363 -548.722098650199 -0.095315030891 -548.734738123090 -0.012639472891 -548.758655832172 -0.023917709081 -548.760671976154 -0.002016143982 -548.760834902230 -0.000162926076 -548.760850709043 -0.000015806813 -548.760854641566 -0.000003932524 -548.760990445828 -0.000135804261 -548.760990475196 -0.000000029368 -548.760990625081 -0.000000149884 -548.760990676693 -0.000000051612 -548.760990685057 -0.000000008365 -548.760990685522 -0.000000000465 -548.760990685540 -0.000000000018 -548.760990685548 -0.000000000009 -548.760990686 17 5.470683580707e+02 -2.714064580295e+03 8.990527113434e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56108786. IVT= 82526 IEndB= 82526 NGot= 939524096 MDV= 884939551 LenX= 884939551 LenY= 884918374 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.68646795e+00 1.29999962e-01 -4.47250498e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 -0.033684579 -0.010129265 -0.000008871 0.049125286 0.019544198 0.000044304 0.039054269 -0.015226622 0.000012826 0.013706542 -0.002974554 0.000022814 0.013406275 0.028512648 0.000004134 -0.020252892 0.016758403 -0.000040265 -0.036692646 -0.011209769 -0.000006721 0.028634088 0.014839072 -0.000007042 -0.003624273 -0.009962968 0.000001786 -0.015109300 -0.000945594 0.000029840 -0.020647291 -0.029316698 -0.000016057 -0.001908108 -0.010795456 0.000018931 -0.011105738 0.009357002 -0.000050671 -0.004066853 0.005351274 0.000007190 0.006692698 0.002124544 -0.000001893 0.004524808 -0.004647782 -0.000010401 0.000115718 0.006127348 -0.000006326 0.000388683 -0.002916042 -0.000006424 -0.002826513 -0.004974915 -0.000001906 -0.005730175 0.000485176 0.000014750 0.049125286 0.014369637 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -548.772260392803 -548.772375921888 -0.000115529086 -548.772295252021 0.000080669868 -548.772411803764 -0.000116551743 -548.772415510591 -0.000003706827 -548.772415944763 -0.000000434172 -548.772415991393 -0.000000046630 -548.772415996072 -0.000000004679 -548.772415996591 -0.000000000519 -548.772415996658 -0.000000000067 -548.772415996672 -0.000000000014 -548.772415997 11 5.461632838700e+02 -2.689996216100e+03 8.876197428214e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56108786. IVT= 82526 IEndB= 82526 NGot= 939524096 MDV= 884939551 LenX= 884939551 LenY= 884918374 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 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 -14.094369 -14.026100 -14.018403 -9.985925 -9.980593 -9.970062 -9.949803 -9.938909 -9.938793 -9.937796 -9.936864 -9.935088 -9.932140 -0.991991 -0.881408 -0.803158 -0.779845 -0.735039 -0.709452 -0.693715 -0.615782 -0.602479 -0.590652 -0.552939 -0.520223 -0.501929 -0.462629 -0.452234 -0.440067 -0.436081 -0.418259 -0.414682 -0.395676 -0.369625 -0.362075 -0.343550 -0.330377 -0.313942 -0.300665 -0.262737 -0.258771 -0.237455 -0.212994 -0.209605 -0.097414 -0.073698 -0.039544 -0.017748 0.031147 0.061334 0.084027 0.094373 0.099964 0.100913 0.109267 0.123224 0.124894 0.136987 0.150392 0.163039 0.179103 0.194422 0.198795 0.221371 0.225993 0.226386 0.251385 0.260025 0.267262 0.274830 0.275993 0.299637 0.305721 0.318075 0.320526 0.328507 0.333710 0.342901 0.355401 0.359403 0.365282 0.372630 0.379365 0.383772 0.390511 0.401663 0.405520 0.428897 0.449756 0.450650 0.467131 0.475201 0.481472 0.490680 0.514460 0.536059 0.560625 0.560888 0.567076 0.599667 0.617839 0.623108 0.643412 0.680232 0.687741 0.702016 0.708156 0.733972 0.778330 0.789932 0.846094 0.896325 0.904156 0.918461 0.929488 0.939563 0.975419 0.989439 1.024987 1.054820 1.093264 1.132217 1.169271 1.194233 1.221634 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0.05762 -0.04475 0.02254 0.00631 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 1.15922 0.83094 0.83586 0.71756 0.99600 1.00161 1.09486 0.13754 0.11976 0.41749 1.16011 0.82989 0.91440 0.82288 1.05295 0.87519 0.88321 0.22714 0.05476 0.29488 1.16014 0.82992 0.91737 0.82846 1.07624 0.88165 0.84367 0.21881 0.05832 0.29193 1.17432 0.81390 0.75976 0.35363 0.80488 0.95658 0.82774 0.02349 -0.14594 0.19375 1.17433 0.81393 0.75586 0.42619 0.93024 0.89881 0.78897 -0.13146 -0.22848 0.21413 1.17441 0.81398 0.78334 0.28272 0.84313 0.87706 0.84716 0.05312 -0.05481 0.21700 1.17438 0.81408 0.75378 0.52801 0.92605 0.92615 0.76119 0.02676 0.12155 0.25093 1.17435 0.81414 0.75402 0.53125 0.94154 0.91967 0.76344 0.01286 0.11875 0.22471 1.17433 0.81408 0.74994 0.53493 0.92307 0.92627 0.78252 0.05300 0.12889 0.24728 1.17439 0.81404 0.75396 0.56061 0.91348 0.94526 0.75258 0.06321 0.17003 0.24298 1.17436 0.81421 0.78097 0.41066 0.82535 0.91322 0.85191 0.09340 0.12617 0.22832 1.17442 0.81414 0.75678 0.54386 0.92003 0.93453 0.74530 0.02502 0.07133 0.23759 1.17440 0.81415 0.75415 0.53838 0.94516 0.90812 0.75546 0.15234 -0.03364 0.24099 0.51351 0.24043 0.50856 0.23441 0.51437 0.24496 0.51465 0.24446 0.50920 0.22237 0.51441 0.24828 0.51473 0.24763 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 N N N C C C C C C C C C C H H H H H H H -0.310850 -0.115420 -0.106509 0.237888 0.357484 0.162895 -0.282862 -0.254734 -0.334308 -0.390527 -0.218585 -0.223000 -0.249508 0.246059 0.257035 0.240680 0.240886 0.268424 0.237315 0.237638 0.00000 -2.69476805e+00 1.19039583e-01 1.92343640e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.8494 0.3026 0.0005 6.8561 -89.8043 -61.1549 -78.9744 3.2522 0.0008 0.0016 -13.1597 15.4896 -2.3299 3.2522 0.0008 0.0016 -128.3679 3.6313 -0.0225 -10.1586 14.1348 0.0102 8.7802 -0.5693 -0.0068 -0.0049 -2233.1645 -698.6412 -84.4660 66.1661 0.1387 19.7912 -0.0155 0.1453 -0.0327 -457.9408 -380.3148 -169.7749 -0.0086 0.0400 -2.6613 0 -548.772416 6.24E-9 7.608E-4 -9.7839368,11.5161648,-1.732228,2.4179635,0.0005945,0.0011666 C01 [X(C10H7N3)] -2.694768 0.1190396 0.0001923 @ -0.000379548 -0.001424210 0.000007697 0.001459955 0.001860261 0.000002859 -0.000863745 -0.001083077 -0.000010193 0.000950370 0.000425413 -0.000012195 0.001533171 0.000849763 -0.000002014 -0.001265118 -0.000421149 0.000004286 -0.001307820 -0.000836474 -0.000004739 0.001048899 -0.000374634 -0.000000785 -0.001636960 -0.000141544 -0.000002077 -0.001717204 -0.001631835 -0.000002955 -0.000277920 0.001828033 0.000003399 0.000856005 -0.000566315 -0.000008505 0.000472417 0.001332221 0.000013560 0.000425559 0.000016759 0.000001539 -0.000050383 -0.000375503 0.000002463 0.000225774 0.000336933 0.000005286 0.000285235 0.000076648 0.000001657 0.000082329 0.000047763 0.000002027 -0.000005947 0.000213346 0.000002200 0.000164931 -0.000132398 -0.000003511 162.12709999999998 AuxInfo=1/0/N:13,12,10,9,7,8,11,5,4,6,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.2/rA:20NN2N2C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;s2;s1;s4;s1s2;s5;s6s7;s4;s5;s1s3;s9;s10s12;s7;s8;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000067477 EM64L-G09RevD.01 1-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C10H7N3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 162.12709999999998 0 1 AuxInfo=1/0/N:13,12,10,9,7,8,11,5,4,6,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.2/rA:20NN2N2C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;s2;s1;s4;s1s2;s5;s6s7;s4;s5;s1s3;s9;s10s12;s7;s8;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13965.inp" -scrdir="/scratch/" chk=000067477-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 000067477 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 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 (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| 0.001862 0.000761 0.007764 0.002417 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -3.035500e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 707.4407684428 144 340 144 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 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 162.12709999999998 AuxInfo=1/0/N:13,12,10,9,7,8,11,5,4,6,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.2/rA:20NN2N2C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;s2;s1;s4;s1s2;s5;s6s7;s4;s5;s1s3;s9;s10s12;s7;s8;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.276726 0.000000 2.256828 1.416008 0.000000 1.414235 3.621633 3.646925 0.000000 2.430594 4.182187 4.628002 1.436734 0.000000 1.420536 1.362036 2.233181 2.489554 2.838043 0.000000 2.807692 3.739057 4.605024 2.505900 1.455833 2.427697 0.000000 2.467488 2.541758 3.648952 2.896404 2.474388 1.434991 1.380832 0.000000 2.475000 4.744995 4.410777 1.415083 2.481955 3.787266 3.807250 4.311468 0.000000 3.726744 5.603045 5.972964 2.453263 1.423847 4.261831 2.516661 3.777409 2.836201 0.000000 1.396340 2.241077 1.353186 2.570347 3.792701 2.232836 4.170892 3.596183 3.108638 5.009722 0.000000 3.747795 6.018633 5.797677 2.438273 2.847729 4.927693 4.303401 5.147793 1.407673 2.446655 4.511660 0.000000 4.238535 6.380730 6.463541 2.825119 2.462590 5.121784 3.802976 4.936942 2.455386 1.405542 5.302644 1.420556 0.000000 3.902329 4.674859 5.647094 3.481973 2.195266 3.430736 1.095111 2.154278 4.673535 2.733068 5.264752 4.924861 4.133616 0.000000 3.443766 2.836793 4.162953 3.988053 3.483185 2.174246 2.176364 1.092530 5.403114 4.688764 4.405497 6.223060 5.929411 2.529252 0.000000 2.737344 4.848430 4.195181 2.187534 3.476836 4.154877 4.691425 4.964873 1.094660 3.930811 2.842394 2.170026 3.444732 5.634949 6.032710 0.000000 4.603276 6.254579 6.800071 3.446167 2.176226 4.892553 2.735208 4.110630 3.932173 1.095973 5.946584 3.441943 2.173163 2.493502 4.847006 5.026783 0.000000 2.205310 3.288926 2.163806 2.973463 4.360809 3.285559 4.999423 4.595120 2.999834 5.394903 1.085196 4.375816 5.408078 6.090052 5.458558 2.365173 6.416950 0.000000 4.637259 6.911028 6.529943 3.429454 3.942936 5.903524 5.398601 6.217714 2.167464 3.438300 5.194724 1.095208 2.185190 6.003604 7.299160 2.489627 4.346398 4.851138 0.000000 5.333345 7.464253 7.556405 3.919936 3.453158 6.189260 4.686338 5.907283 3.444281 2.172125 6.382189 2.184017 1.094834 4.832337 6.852797 4.343984 2.504709 6.435660 2.515510 0.000000 C10H7N3 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 0 162.12709999999998 AuxInfo=1/0/N:13,12,10,9,7,8,11,5,4,6,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.2/rA:20NN2N2C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;s2;s1;s4;s1s2;s5;s6s7;s4;s5;s1s3;s9;s10s12;s7;s8;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;; 1.8409561 0.6777509 0.4953771 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= 4278 NPrTT= 22449 LenC2= 4059 LenP2D= 14684. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 6.78D-04 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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= 142 142 142 142 142 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -548.629563844016 -548.628358794380 0.001205049636 -548.734664439600 -0.106305645220 -548.746347482725 -0.011683043126 -548.769084105868 -0.022736623143 -548.771950387693 -0.002866281825 -548.772267847792 -0.000317460099 -548.772286740354 -0.000018892562 -548.772292827126 -0.000006086772 -548.772416991567 -0.000124164441 -548.772416960623 0.000000030943 -548.772417183706 -0.000000223082 -548.772417220943 -0.000000037237 -548.772417241183 -0.000000020240 -548.772417241961 -0.000000000778 -548.772417242012 -0.000000000051 -548.772417242020 -0.000000000008 -548.772417242 17 5.461632783158e+02 -2.689996192100e+03 8.876197280995e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=56109022. IVT= 82762 IEndB= 82762 NGot= 939524096 MDV= 884939315 LenX= 884939315 LenY= 884918138 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= 10440 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= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 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= 939523748 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=56032363. 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 6.98D-15 1.59D-09 XBig12= 6.63D+02 1.95D+01. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 6.98D-15 1.59D-09 XBig12= 1.69D+02 2.48D+00. 60 vectors produced by pass 2 Test12= 6.98D-15 1.59D-09 XBig12= 9.64D-01 1.10D-01. 60 vectors produced by pass 3 Test12= 6.98D-15 1.59D-09 XBig12= 8.95D-04 3.49D-03. 51 vectors produced by pass 4 Test12= 6.98D-15 1.59D-09 XBig12= 1.77D-07 5.32D-05. 12 vectors produced by pass 5 Test12= 6.98D-15 1.59D-09 XBig12= 1.05D-11 2.83D-07. 2 vectors produced by pass 6 Test12= 6.98D-15 1.59D-09 XBig12= 1.48D-15 4.39D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 305 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 126.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 192.319 0.831 137.802 -0.020 0.007 48.771 447.744 -2.694 306.271 -0.053 0.020 73.768 (Enter /mnt/data/applications/G09/g09/l716.exe) PT754.400S Thu Jun 1 21:37:56 2017 -14.09437 -14.02610 -14.01840 -9.98593 -9.98059 -9.97006 -9.94980 -9.93891 -9.93879 -9.93780 -9.93686 -9.93509 -9.93214 -0.99199 -0.88141 -0.80316 -0.77984 -0.73504 -0.70945 -0.69371 -0.61578 -0.60248 -0.59065 -0.55294 -0.52022 -0.50193 -0.46263 -0.45223 -0.44007 -0.43608 -0.41826 -0.41468 -0.39568 -0.36963 -0.36208 -0.34355 -0.33038 -0.31394 -0.30066 -0.26274 -0.25877 -0.23746 -0.21299 -0.20960 -0.09741 -0.07370 -0.03954 -0.01775 0.03115 0.06133 0.08403 0.09437 0.09996 0.10091 0.10927 0.12322 0.12489 0.13699 0.15039 0.16304 0.17910 0.19442 0.19880 0.22137 0.22599 0.22639 0.25139 0.26003 0.26726 0.27483 0.27599 0.29964 0.30572 0.31808 0.32053 0.32851 0.33371 0.34290 0.35540 0.35940 0.36528 0.37263 0.37936 0.38377 0.39051 0.40166 0.40552 0.42890 0.44976 0.45065 0.46713 0.47520 0.48147 0.49068 0.51446 0.53606 0.56062 0.56089 0.56708 0.59967 0.61784 0.62311 0.64341 0.68023 0.68774 0.70202 0.70816 0.73397 0.77833 0.78993 0.84609 0.89632 0.90416 0.91846 0.92949 0.93956 0.97542 0.98944 1.02499 1.05482 1.09327 1.13222 1.16927 1.19423 1.22163 1.27853 1.35578 1.38506 1.41690 1.45804 1.49436 22.23967 22.43318 22.45306 22.52094 22.55063 22.56555 22.65177 22.65873 22.71666 22.74859 31.43859 31.49356 31.53548 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 N N N C C C C C C C C C C H H H H H H H -0.310857 -0.115420 -0.106509 0.237888 0.357484 0.162899 -0.282861 -0.254738 -0.334303 -0.390529 -0.218586 -0.223000 -0.249507 0.246060 0.257035 0.240680 0.240886 0.268425 0.237316 0.237638 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 N N N C C C C C C C C C C -0.310857 -0.115420 -0.106509 0.237888 0.357484 0.162899 -0.036802 0.002297 -0.093622 -0.149643 0.049839 0.014315 -0.011870 0.00000 -2.69505954e+00 1.12232205e-01 1.92676834e-04 1.92319456e+02 8.30802122e-01 1.37801661e+02 -1.97422424e-02 7.19896750e-03 4.87714841e+01 -4.3985 -0.0006 -0.0003 0.0003 14.7795 17.0186 115.1191 129.5689 248.8759 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 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 115.1137 129.5641 248.8758 256.6151 287.4232 417.1432 431.8544 455.5133 511.7090 515.8945 558.4635 621.9569 640.6987 682.4569 691.1266 738.8049 755.2855 761.6861 775.9016 821.5832 862.9155 874.2969 921.3830 951.4281 961.6328 971.9754 991.7538 991.9559 1037.7936 1093.8104 1134.5300 1166.5393 1182.4215 1191.1474 1234.2340 1271.2280 1294.7566 1331.1760 1348.1679 1394.4817 1402.4383 1437.1932 1466.7260 1524.9923 1557.8842 1615.2730 1619.8372 3133.1571 3142.2509 3147.9058 3156.3118 3171.8382 3190.1095 3260.9426 4.9735 4.9877 4.1175 5.5003 5.0210 3.1158 8.1487 5.5552 5.7140 3.5787 3.1999 6.4398 4.7286 6.5086 2.9716 1.6508 6.5054 1.3302 3.5049 1.4544 4.2509 1.5405 6.4111 1.3622 9.4755 1.3204 6.4677 1.3402 2.0856 2.0870 1.4935 1.5929 1.1780 2.3719 1.8486 3.5180 1.7311 2.7780 2.9305 4.3722 6.4649 2.5724 2.7659 4.8332 6.0540 7.4078 6.7917 1.0869 1.0890 1.0899 1.0947 1.1007 1.0968 1.0989 0.0388 0.0493 0.1503 0.2134 0.2444 0.3194 0.8954 0.6791 0.8815 0.5612 0.5880 1.4677 1.1436 1.7860 0.8363 0.5309 2.1865 0.4547 1.2432 0.5784 1.8650 0.6938 3.2067 0.7265 5.1626 0.7350 3.7481 0.7770 1.3234 1.4712 1.1326 1.2771 0.9703 1.9828 1.6592 3.3496 1.7098 2.9004 3.1382 5.0093 7.4917 3.1305 3.5058 6.6224 8.6569 11.3876 10.4995 6.2865 6.3355 6.3634 6.4252 6.5245 6.5761 6.8848 1.3741 1.1777 3.8457 1.9434 7.5025 8.5357 1.3382 3.8366 3.9259 5.1789 0.4842 1.0595 2.5818 2.4900 0.1346 10.5860 0.4666 76.9694 2.3919 79.2331 0.0361 6.1421 8.7747 3.8977 1.3649 0.8434 0.2116 0.0334 5.1565 1.4436 7.0408 20.2948 5.1089 7.7321 8.5277 36.6786 0.0352 2.2721 0.9183 11.0035 20.6845 12.8914 16.4062 6.2451 10.2197 6.9927 5.6227 1.5869 2.9095 6.7922 18.4957 17.3724 3.2528 0.5814 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.00 0.00 -0.13 0.00 0.00 0.12 0.00 0.00 0.24 0.00 0.00 -0.16 0.00 0.00 -0.01 0.00 0.00 -0.10 0.00 0.00 -0.07 0.00 0.00 -0.16 0.00 0.00 -0.26 0.00 0.00 0.23 0.00 0.00 0.08 0.00 0.00 -0.07 0.00 0.00 0.24 0.00 0.00 -0.04 0.00 0.00 -0.20 0.00 0.00 -0.47 0.00 0.00 0.41 0.00 0.00 0.15 0.00 0.00 -0.13 0.00 0.00 0.44 0.00 0.00 -0.17 0.00 0.00 0.27 0.00 0.00 0.01 0.00 0.00 -0.14 0.00 0.00 -0.18 0.00 0.00 0.13 0.00 0.00 -0.12 0.00 0.00 0.12 0.00 0.00 0.06 0.00 0.00 -0.10 0.00 0.00 -0.26 0.00 0.00 0.22 0.00 0.00 0.12 0.00 0.00 -0.17 0.00 0.00 0.28 0.00 0.00 0.16 0.00 0.00 -0.15 0.00 0.00 -0.51 0.00 0.00 0.43 0.00 0.00 0.23 0.00 0.00 0.18 0.00 0.00 0.11 0.00 0.00 -0.15 0.00 0.00 0.14 0.00 0.00 0.05 0.00 0.00 0.23 0.00 0.00 -0.26 0.00 0.00 -0.11 0.00 0.00 -0.02 0.00 0.00 0.13 0.00 0.00 -0.11 0.00 0.00 -0.14 0.00 0.00 0.04 0.00 0.00 -0.62 0.00 0.00 -0.35 0.00 0.00 -0.08 0.00 0.00 0.19 0.00 0.00 -0.28 0.00 0.00 -0.32 0.00 0.00 0.06 0.05 -0.15 0.00 -0.01 0.16 0.00 0.20 0.17 0.00 0.00 -0.17 0.00 0.03 -0.13 0.00 -0.05 -0.04 0.00 -0.03 -0.11 0.00 -0.05 -0.06 0.00 -0.19 -0.05 0.00 0.06 0.06 0.00 0.25 -0.02 0.00 -0.19 0.13 0.00 -0.09 0.18 0.00 -0.09 -0.13 0.00 -0.04 -0.07 0.00 -0.34 -0.13 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