Gaussian 09 GINC-KIMIK2065 CBGUSER 000296729 EM64L-G09RevD.01 22-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 219.0263999999999 0 1 AuxInfo=1/0/N:14,12,13,10,11,9,5,8,6,7,2,1,4,3/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,13.2/rA:22ClClNN2CCCC3C3C3C3C3C3C3HHHHHHHH/rB:;;;s3;s1s3s5;s3s4;s2s4s5;s7;s9;s9;s10;s11;s12s13;s5;s6;s7;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12926.inp" -scrdir="/scratch/" chk=000296729.chk nprocshared=4 mem=3GB #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 000296729 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 35 35 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 34.9688527 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 2 3 3 3 4 4 5 5 5 6 7 7 9 9 10 10 11 11 12 12 13 13 14 6 8 5 6 7 7 8 6 8 15 16 9 17 10 11 12 18 13 19 14 20 14 21 22 1.7432 1.6893 1.5121 1.4946 1.5258 1.5063 1.2974 1.5211 1.5171 1.0924 1.0992 1.5157 1.1242 1.4015 1.4036 1.3982 1.0925 1.3969 1.0917 1.3978 1.0888 1.3989 1.0888 1.0885 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 5 6 7 3 3 6 6 8 1 1 1 3 5 3 3 3 4 4 9 2 2 4 7 7 10 9 9 12 9 9 13 10 10 14 11 11 14 12 12 13 3 3 4 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 7 7 8 8 15 8 15 15 3 5 16 16 16 4 9 17 9 17 17 4 5 5 10 11 11 12 18 18 13 19 19 14 20 20 14 21 21 13 22 22 105.7925 115.6203 109.6003 103.9896 120.904 114.117 123.4301 119.0555 114.0144 117.1234 111.557 122.7717 122.383 106.4892 110.3801 110.7079 111.0713 108.8105 109.3461 125.9474 119.9339 114.1177 120.7464 119.2498 119.9573 119.8245 120.3402 119.834 119.879 120.1971 119.922 120.2677 119.6866 120.0456 120.2031 119.7721 120.0247 119.8682 120.0876 120.0442 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D54 D55 7 7 7 7 5 5 5 6 6 6 8 8 8 7 7 8 8 15 15 3 3 6 6 15 15 3 3 4 4 17 17 7 7 11 11 7 7 10 10 9 9 18 18 9 9 19 19 10 10 20 20 11 11 21 21 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 5 5 6 6 7 7 7 7 7 7 7 7 7 8 8 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 8 15 1 16 4 9 17 4 9 17 3 9 17 2 5 1 16 1 16 2 4 2 4 2 4 10 11 10 11 10 11 12 18 12 18 13 19 13 19 14 20 14 20 14 21 14 21 13 22 13 22 12 22 12 22 -0.9227 136.1689 -156.8921 -16.9674 1.0377 -119.6232 119.1625 -63.6844 175.6547 54.4404 -0.764 119.4518 -120.1314 -179.4767 0.1624 164.1904 19.7301 5.2651 -139.1951 -179.832 0.5052 -117.82 62.5172 42.1019 -137.5609 -25.9355 156.5474 -143.8155 38.6674 96.0851 -81.4319 -177.6464 2.7767 -0.1468 -179.7238 177.7117 -2.792 0.1747 179.671 0.0775 -179.8548 179.6567 -0.2757 -0.1331 179.7987 -179.6308 0.301 -0.0357 -179.9849 179.8963 -0.0528 0.0637 -179.9872 -179.8679 0.0812 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 129 132 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5886 NPrTT= 29236 LenC2= 5285 LenP2D= 17650. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 9.15D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00468 0.00787 0.01278 0.01473 0.02063 0.02076 0.02093 0.02108 0.02112 0.02114 0.02115 0.02120 0.02149 0.03059 0.03698 0.04632 0.05269 0.06106 0.07022 0.07894 0.09626 0.12328 0.15730 0.15970 0.16000 0.16000 0.16008 0.16025 0.16912 0.18769 0.21091 0.22002 0.22016 0.22940 0.23481 0.24393 0.24932 0.25291 0.25578 0.29986 0.30493 0.31036 0.31250 0.31649 0.31927 0.33707 0.33815 0.34534 0.34608 0.34882 0.34955 0.34975 0.35060 0.41659 0.41813 0.45379 0.45822 0.45903 0.48396 0.64410 RFO step: Lambda=-2.49892440D-07. 1 2 3 0.00204413 0.00000186 0.00000000 0.00000156 0.00000084 0.00000084 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 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 D54 D55 3.48441 3.39610 2.91016 2.79007 2.90906 2.85229 2.44923 2.86750 2.83997 2.06084 2.07070 2.88112 2.09429 2.67490 2.67806 2.67046 2.06782 2.66860 2.06859 2.67160 2.07056 2.67304 2.07049 2.07070 1.81859 1.98071 1.87813 1.80553 2.10110 1.95896 2.13678 2.12993 2.02965 2.10149 1.91485 2.11659 2.09941 1.88445 1.94187 1.88206 1.94084 1.87946 1.93268 2.14975 2.09735 2.03606 2.09740 2.09337 2.09158 2.09351 2.07905 2.11053 2.09408 2.08481 2.10419 2.09948 2.08831 2.09539 2.09872 2.08917 2.09529 2.08899 2.09724 2.09695 -0.02084 2.43265 -2.69549 -0.29132 0.04871 -2.08563 2.07493 -1.05949 3.08935 0.96673 -0.06173 2.07324 -2.08965 -3.09819 0.05090 2.83037 0.33947 0.04059 -2.45031 3.12982 -0.01903 -2.10046 1.03387 0.69090 -2.45795 -0.44205 2.74360 -2.54344 0.64221 1.65082 -1.44671 -3.09111 0.06477 0.00647 -3.12084 3.09175 -0.06509 -0.00593 3.12042 -0.00181 -3.14002 3.12524 -0.01297 0.00072 3.13802 -3.12546 0.01184 -0.00340 -3.14044 3.13480 -0.00224 0.00394 3.14098 -3.13334 0.00369 0.00020 -0.00009 0.00001 0.00003 0.00000 -0.00008 0.00008 0.00000 0.00002 -0.00001 -0.00001 0.00007 -0.00002 0.00004 0.00003 0.00004 0.00000 0.00005 0.00000 0.00003 0.00001 0.00003 0.00001 0.00001 0.00000 -0.00005 -0.00001 -0.00001 -0.00002 -0.00003 0.00000 0.00003 -0.00005 -0.00006 0.00003 0.00002 0.00003 0.00003 -0.00003 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00002 -0.00003 0.00005 -0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00003 0.00004 -0.00002 -0.00001 -0.00003 -0.00002 0.00000 -0.00002 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00004 0.00001 0.00003 -0.00001 0.00000 -0.00002 0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00002 -0.00001 -0.00002 -0.00002 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00021 -0.00030 0.00025 -0.00013 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00010 0.00004 -0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00005 0.00010 0.00011 -0.00007 -0.00003 0.00017 -0.00010 0.00002 -0.00031 -0.00027 -0.00013 0.00033 0.00035 -0.00008 -0.00017 0.00006 0.00013 0.00000 0.00006 0.00017 -0.00016 0.00000 -0.00003 0.00003 0.00000 0.00001 0.00008 -0.00009 0.00000 0.00004 -0.00004 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00015 0.00006 -0.00017 -0.00037 -0.00011 -0.00012 -0.00013 -0.00010 -0.00011 -0.00012 0.00003 -0.00015 0.00000 0.00000 0.00008 0.00044 0.00057 0.00017 0.00029 -0.00008 -0.00015 -0.00020 -0.00027 0.00005 -0.00003 -0.00038 -0.00047 -0.00026 -0.00035 -0.00038 -0.00047 -0.00003 -0.00001 0.00006 0.00008 0.00002 0.00011 -0.00007 0.00002 -0.00004 0.00001 -0.00006 -0.00001 0.00005 0.00001 -0.00004 -0.00008 0.00002 0.00007 -0.00002 0.00002 -0.00003 -0.00007 0.00001 -0.00004 0.00086 -0.00026 0.00019 0.00004 0.00002 -0.00041 0.00009 -0.00008 0.00008 -0.00004 -0.00006 0.00022 -0.00011 0.00010 0.00007 0.00009 -0.00001 0.00011 0.00001 0.00009 0.00004 0.00006 0.00005 0.00005 -0.00013 -0.00047 -0.00010 -0.00009 -0.00009 0.00020 -0.00037 0.00021 -0.00046 -0.00057 0.00017 0.00024 0.00042 0.00029 -0.00003 -0.00024 0.00001 0.00000 -0.00003 -0.00004 -0.00006 0.00010 -0.00014 0.00022 -0.00010 0.00005 -0.00006 0.00000 0.00006 -0.00011 0.00005 0.00002 -0.00003 0.00001 0.00003 -0.00004 0.00001 -0.00006 0.00002 0.00004 0.00078 0.00091 -0.00040 -0.00040 -0.00112 -0.00131 -0.00110 -0.00095 -0.00114 -0.00093 0.00108 0.00124 0.00121 -0.00054 -0.00059 0.00054 0.00042 0.00035 0.00024 -0.00019 -0.00014 -0.00022 -0.00017 -0.00017 -0.00012 -0.00231 -0.00189 -0.00267 -0.00225 -0.00265 -0.00223 0.00020 0.00044 -0.00021 0.00003 -0.00019 -0.00012 0.00023 0.00030 0.00011 -0.00002 -0.00014 -0.00027 -0.00015 -0.00003 -0.00022 -0.00009 -0.00003 -0.00015 0.00011 -0.00001 0.00005 0.00017 -0.00007 0.00004 0.00065 -0.00056 0.00043 -0.00008 0.00002 -0.00041 0.00008 -0.00009 0.00007 -0.00002 -0.00007 0.00012 -0.00007 0.00008 0.00006 0.00008 0.00000 0.00012 0.00000 0.00010 0.00004 0.00005 0.00004 0.00004 -0.00008 -0.00038 0.00001 -0.00016 -0.00012 0.00037 -0.00047 0.00023 -0.00077 -0.00083 0.00005 0.00058 0.00077 0.00021 -0.00020 -0.00018 0.00015 -0.00001 0.00003 0.00013 -0.00022 0.00010 -0.00016 0.00025 -0.00010 0.00007 0.00002 -0.00009 0.00005 -0.00006 0.00001 0.00001 -0.00002 0.00001 0.00003 -0.00004 0.00002 -0.00006 0.00002 0.00004 0.00092 0.00096 -0.00057 -0.00078 -0.00123 -0.00143 -0.00123 -0.00105 -0.00125 -0.00105 0.00110 0.00108 0.00121 -0.00053 -0.00051 0.00098 0.00099 0.00052 0.00054 -0.00027 -0.00029 -0.00041 -0.00044 -0.00012 -0.00014 -0.00270 -0.00237 -0.00293 -0.00259 -0.00303 -0.00270 0.00017 0.00044 -0.00015 0.00011 -0.00017 -0.00001 0.00017 0.00032 0.00007 -0.00002 -0.00019 -0.00028 -0.00010 -0.00001 -0.00026 -0.00017 -0.00001 -0.00008 0.00008 0.00001 0.00002 0.00010 -0.00006 0.00001 3.48506 3.39555 2.91059 2.78999 2.90909 2.85188 2.44931 2.86741 2.84004 2.06082 2.07063 2.88124 2.09422 2.67498 2.67812 2.67054 2.06782 2.66871 2.06859 2.67170 2.07060 2.67309 2.07053 2.07074 1.81851 1.98033 1.87814 1.80536 2.10098 1.95933 2.13631 2.13016 2.02889 2.10065 1.91490 2.11716 2.10018 1.88466 1.94167 1.88188 1.94099 1.87945 1.93271 2.14987 2.09713 2.03616 2.09724 2.09362 2.09148 2.09358 2.07907 2.11044 2.09413 2.08475 2.10420 2.09949 2.08829 2.09540 2.09874 2.08913 2.09531 2.08892 2.09726 2.09699 -0.01992 2.43361 -2.69605 -0.29210 0.04747 -2.08706 2.07370 -1.06055 3.08811 0.96568 -0.06063 2.07432 -2.08844 -3.09872 0.05039 2.83134 0.34046 0.04111 -2.44978 3.12955 -0.01932 -2.10088 1.03343 0.69078 -2.45809 -0.44475 2.74123 -2.54637 0.63962 1.64779 -1.44942 -3.09094 0.06520 0.00632 -3.12073 3.09158 -0.06510 -0.00576 3.12074 -0.00173 -3.14004 3.12504 -0.01326 0.00062 3.13801 -3.12572 0.01167 -0.00341 -3.14052 3.13488 -0.00223 0.00397 3.14108 -3.13341 0.00370 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000204 0.000030 0.007381 0.002044 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.667129e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 2 3 3 3 4 4 5 5 5 6 7 7 9 9 10 10 11 11 12 12 13 13 14 6 8 5 6 7 7 8 6 8 15 16 9 17 10 11 12 18 13 19 14 20 14 21 22 1.8439 1.7971 1.54 1.4764 1.5394 1.5094 1.2961 1.5174 1.5028 1.0906 1.0958 1.5246 1.1082 1.4155 1.4172 1.4131 1.0942 1.4122 1.0947 1.4138 1.0957 1.4145 1.0957 1.0958 -DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 5 6 7 3 3 6 6 8 1 1 1 3 5 3 3 3 4 4 9 2 2 4 7 7 10 9 9 12 9 9 13 10 10 14 11 11 14 12 12 13 3 3 4 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 7 7 8 8 15 8 15 15 3 5 16 16 16 4 9 17 9 17 17 4 5 5 10 11 11 12 18 18 13 19 19 14 20 20 14 21 21 13 22 22 104.1977 113.4861 107.6087 103.4491 120.3841 112.2403 122.4286 122.0357 116.2905 120.4062 109.7126 121.2714 120.2873 107.9712 111.2609 107.834 111.2019 107.6852 110.7343 123.1714 120.1693 116.6579 120.1722 119.9411 119.8387 119.9494 119.1208 120.9246 119.9819 119.451 120.5613 120.2912 119.6513 120.0573 120.2476 119.7007 120.0513 119.69 120.163 120.1465 -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 = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 7 7 7 7 5 5 5 6 6 6 8 8 8 7 7 8 8 15 15 3 3 6 6 15 15 3 3 4 4 17 17 7 7 11 11 7 7 10 10 9 9 18 18 9 9 19 19 10 10 20 20 11 11 21 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 5 5 6 6 7 7 7 7 7 7 7 7 7 8 8 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 8 15 1 16 4 9 17 4 9 17 3 9 17 2 5 1 16 1 16 2 4 2 4 2 4 10 11 10 11 10 11 12 18 12 18 13 19 13 19 14 20 14 20 14 21 14 21 13 22 13 22 12 22 12 -1.1942 139.3805 -154.4399 -16.6914 2.7907 -119.4978 118.8846 -60.7046 177.0069 55.3893 -3.5369 118.7878 -119.728 -177.5132 2.9163 162.168 19.4502 2.3254 -140.3925 179.3254 -1.0905 -120.3477 59.2365 39.5857 -140.8302 -25.3277 157.1967 -145.7285 36.7959 94.585 -82.8906 -177.1075 3.711 0.3707 -178.8109 177.1443 -3.7291 -0.3397 178.7868 -0.1035 -179.9099 179.063 -0.7434 0.0412 179.7953 -179.0755 0.6786 -0.1948 -179.9338 179.6108 -0.1282 0.2259 179.9649 -179.5274 -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|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 219.0263999999999 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0.02390 0.09750 -0.00369 -0.03330 -0.08629 0.06715 0.00779 -0.02483 -0.00088 -0.00670 -0.00093 0.00708 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 N 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 22 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 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 N 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|22 H 1S|2S 0.74383 1.22403 0.97425 1.01071 1.09064 0.90875 1.80017 1.78534 1.80309 0.22724 0.22833 0.22703 0.89398 0.70672 0.93065 0.88310 0.55965 0.94804 0.74383 1.22401 0.97465 1.00943 1.09980 0.89994 1.79489 1.79646 1.79726 0.22725 0.22696 0.22725 0.83121 0.85328 0.85906 0.75762 0.76826 0.82185 1.15992 0.83010 0.88164 0.85450 0.87785 1.06726 0.93286 0.05436 0.29828 0.13513 1.15986 0.83023 0.89104 0.75968 0.91249 1.09729 0.87577 0.09321 0.21721 0.11443 1.17434 0.81408 0.75303 0.51700 0.84808 0.85859 0.90424 0.09664 0.03139 0.13533 1.17431 0.81415 0.74709 0.68020 0.84614 0.82481 0.93562 0.10471 0.06838 0.21350 1.17448 0.81388 0.74477 0.67363 0.88902 0.72558 0.93676 0.05727 0.12303 0.20184 1.17441 0.81408 0.77754 0.49661 0.85925 0.88056 0.83349 0.09470 0.15073 0.14714 1.17435 0.81392 0.75793 0.37409 0.87623 0.93682 0.79565 -0.11543 -0.20096 0.17881 1.17436 0.81401 0.75247 0.55342 0.92187 0.94025 0.76609 0.05426 0.19866 0.21642 1.17435 0.81403 0.75258 0.54564 0.91751 0.94074 0.77165 0.05875 0.18783 0.22648 1.17438 0.81410 0.75545 0.51086 0.91383 0.93767 0.77053 0.01662 0.09666 0.23446 1.17438 0.81411 0.75561 0.50923 0.91664 0.93604 0.76953 0.03788 0.08887 0.22324 1.17439 0.81413 0.75677 0.51837 0.93211 0.91731 0.76994 0.15735 -0.03101 0.23238 0.50814 0.20337 0.50629 0.20897 0.50295 0.23544 0.51255 0.20998 0.51475 0.21907 0.51921 0.24843 0.51923 0.24821 0.51934 0.24737 -0.0845 0.2188 -0.3143 0.3922 -87.7451 -99.6326 -92.4050 1.4223 -1.7143 -1.7518 5.5158 -6.3717 0.8559 1.4223 -1.7143 -1.7518 -153.4590 31.5526 -24.5241 -66.5898 19.4684 6.0286 -23.2559 8.2245 -0.3043 -0.3962 -3516.9038 -1429.2768 -363.8050 169.4643 -76.6754 152.5005 -174.4161 -12.9472 -169.8090 -833.2725 -678.0279 -307.4563 -69.3867 4.2841 48.8691 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 219.0263999999999 AuxInfo=1/0/N:14,12,13,10,11,9,5,8,6,7,2,1,4,3/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,13.2/rA:22ClClNN2CCCC3C3C3C3C3C3C3HHHHHHHH/rB:;;;s3;s1s3s5;s3s4;s2s4s5;s7;s9;s9;s10;s11;s12s13;s5;s6;s7;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.412903 0.000000 2.826895 4.117262 0.000000 4.784280 2.731006 2.466125 0.000000 2.921406 2.864071 1.539990 2.384573 0.000000 1.843870 3.933733 1.476443 2.952738 1.517416 0.000000 4.169651 4.017748 1.539409 1.509368 2.429867 2.522150 0.000000 4.218150 1.797140 2.388865 1.296079 1.502847 2.507460 2.267512 0.000000 5.302022 4.965949 2.529110 2.503433 3.526683 3.857624 1.524625 3.354728 0.000000 5.355128 5.990784 2.861804 3.750053 4.070893 4.309199 2.549005 4.341992 1.415494 0.000000 6.616882 5.277284 3.820917 2.904643 4.556307 5.036617 2.547481 3.963095 1.417170 2.451162 0.000000 6.697493 7.090923 4.260663 4.897988 5.385327 5.717456 3.846626 5.556286 2.449049 1.413146 2.826126 0.000000 7.740711 6.499926 4.954123 4.286302 5.759510 6.282084 3.845263 5.265470 2.450050 2.827168 1.412161 2.445512 0.000000 7.779889 7.316803 5.135246 5.118262 6.111943 6.571774 4.356617 5.947061 2.832905 2.451748 2.451017 1.413751 1.414511 0.000000 3.108857 3.156252 2.293419 3.308683 1.090552 2.294917 3.367549 2.277408 4.216276 4.529712 5.244811 5.742805 6.320150 6.538246 0.000000 2.442040 3.984104 2.249488 2.940540 2.276049 1.095765 2.721443 2.704019 4.209783 4.882717 5.232023 6.287839 6.561580 7.014199 3.183222 0.000000 4.261590 4.662011 2.154760 2.126671 3.155237 2.722314 1.108249 2.990616 2.179243 3.111767 3.025602 4.354492 4.293246 4.834666 4.177497 2.555486 0.000000 4.556511 6.120327 2.461926 4.068027 3.778537 3.827281 2.739304 4.419210 2.169918 1.094244 3.437124 2.187166 3.921239 3.448372 4.136051 4.535191 3.245907 0.000000 6.894018 4.825819 4.174811 2.575737 4.660879 5.168865 2.742122 3.742322 2.175344 3.439519 1.094651 3.920653 2.182759 3.445892 5.432081 5.183518 3.103856 4.334373 0.000000 7.036831 7.951149 4.878042 5.855917 6.037084 6.307384 4.721792 6.403771 3.439804 2.174752 3.921808 1.095693 3.439828 2.179668 6.272140 6.965094 5.200945 2.517616 5.016301 0.000000 8.734718 6.995579 5.929217 4.930068 6.622533 7.199273 4.720048 5.950814 3.441195 3.922806 2.174368 3.439627 1.095655 2.180257 7.191381 7.400669 5.110151 5.016828 2.511651 4.347238 0.000000 8.795918 8.307147 6.196844 6.181455 7.162258 7.644698 5.452286 6.999926 3.928670 3.444630 3.443807 2.180862 2.181370 1.095765 7.530650 8.104250 5.906232 4.355850 4.352310 2.513127 2.513497 0.000000 0.7129137 0.3393471 0.2436511 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= 166 166 166 166 166 MxSgAt= 22 MxSgA2= 22. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F 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= 5886 NPrTT= 29236 LenC2= 5273 LenP2D= 17542. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 9.90D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 166 166 166 166 166 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -1414.36812044878 -1414.34054682834 0.027573620435 -1414.48046347319 -0.139916644851 -1414.51321285589 -0.032749382701 -1414.56068160557 -0.047468749681 -1414.56250142845 -0.001819822873 -1414.56264967364 -0.000148245194 -1414.56268465808 -0.000034984434 -1414.56266053344 0.000024124632 -1414.56265976128 0.000000772166 -1414.56266103730 -0.000001276024 -1414.56266108819 -0.000000050884 -1414.56266118588 -0.000000097694 -1414.56266118952 -0.000000003636 -1414.56266118956 -0.000000000045 -1414.56266118960 -0.000000000037 -1414.56266118961 -0.000000000010 -1414.56266119 17 1.410188702211e+03 -5.358714068950e+03 1.522702661041e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383063. IVT= 109410 IEndB= 109410 NGot= 402653184 MDV= 291858894 LenX= 291858894 LenY= 291828869 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.32605507e-02 8.60741990e-02 -1.23666155e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 17 17 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.018295353 -0.039592372 -0.003154508 0.028522308 0.033057254 0.023448032 -0.001935954 -0.007812614 -0.008392321 -0.002135660 0.011585024 -0.007493134 0.000413872 0.012292047 0.000767230 -0.014131150 0.028533912 0.005436686 0.007746966 0.002598558 -0.000130617 -0.029971896 -0.041575961 -0.024597543 0.007661098 0.002362441 -0.002433408 0.005457729 -0.010510271 -0.000659674 0.003197803 0.009257304 -0.002258738 -0.004245452 -0.007850686 0.001882671 -0.005330604 0.007878950 0.000293727 -0.010617845 -0.000235576 0.003056146 0.001335606 -0.002888743 -0.001550642 -0.003778645 0.002897238 0.003815749 0.003931701 -0.001271351 0.009661956 0.002730765 0.000676169 -0.000196603 0.002302898 0.000894164 -0.000176046 -0.002000262 -0.004116002 0.000988584 -0.002533834 0.003996930 0.000259073 -0.004914795 -0.000176416 0.001433380 0.041575961 0.012336930 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1414.57488557273 -1414.57491478502 -0.000029212290 -1414.57491456026 0.000000224754 -1414.57491502385 -0.000000463586 -1414.57491504740 -0.000000023557 -1414.57491506007 -0.000000012662 -1414.57491506063 -0.000000000566 -1414.57491506066 -0.000000000023 -1414.57491506066 0.000000000000 -1414.57491506 9 1.409623996627e+03 -5.328701625133e+03 1.507970041869e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383063. IVT= 109410 IEndB= 109410 NGot= 402653184 MDV= 291858894 LenX= 291858894 LenY= 291828869 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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H 1S 2S 21 H 1S 2S 22 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 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 N 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|22 H 1S|2S 0.74385 1.22400 0.97462 1.01080 1.09193 0.91460 1.79897 1.78532 1.80288 0.22769 0.22884 0.22738 0.87432 0.69955 0.92404 0.88749 0.62040 0.96466 0.74386 1.22398 0.97502 1.00979 1.09868 0.91421 1.79518 1.79467 1.79713 0.22773 0.22763 0.22771 0.82854 0.82386 0.85191 0.80462 0.78441 0.85246 1.15997 0.83005 0.88583 0.86371 0.87887 1.04911 0.93289 0.04828 0.29187 0.14030 1.15991 0.83016 0.89613 0.77109 0.91126 1.08253 0.88057 0.09570 0.20425 0.11348 1.17435 0.81408 0.75527 0.52165 0.84585 0.85250 0.91020 0.10627 0.01132 0.13454 1.17440 0.81413 0.74361 0.70648 0.83613 0.80012 0.92550 0.08405 0.09729 0.18127 1.17448 0.81386 0.74500 0.67548 0.88485 0.72126 0.94268 0.06888 0.12178 0.20693 1.17453 0.81404 0.77336 0.53330 0.84059 0.85633 0.81688 0.09364 0.13676 0.13500 1.17438 0.81395 0.75607 0.39913 0.86788 0.93058 0.79396 -0.11361 -0.20104 0.18053 1.17439 0.81403 0.75242 0.56610 0.91704 0.93417 0.76136 0.05236 0.19110 0.22139 1.17439 0.81405 0.75248 0.55896 0.91182 0.93497 0.76649 0.05677 0.18187 0.23125 1.17442 0.81413 0.75523 0.52437 0.90673 0.93141 0.76533 0.01916 0.09305 0.23823 1.17442 0.81414 0.75550 0.52192 0.90941 0.93019 0.76400 0.03723 0.08657 0.22707 1.17443 0.81416 0.75669 0.53168 0.92779 0.90853 0.76375 0.15237 -0.02809 0.23479 0.50685 0.19758 0.50763 0.21282 0.50919 0.21944 0.51151 0.21278 0.51311 0.22322 0.51575 0.25490 0.51575 0.25476 0.51570 0.25383 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 Cl Cl N N C C C C C C C C C C H H H H H H H H -0.001345 0.018607 -0.080881 0.054922 -0.126023 -0.362968 -0.355188 -0.174442 0.398163 -0.384349 -0.383056 -0.222064 -0.220448 -0.236117 0.295568 0.279553 0.271370 0.275716 0.263668 0.229352 0.229496 0.230465 0.00000 -2.92148827e-01 8.27718069e-02 -1.16398042e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.7426 0.2104 -0.2959 0.8266 -89.4173 -100.5948 -93.3239 1.3376 -1.6558 -2.5588 5.0280 -6.1495 1.1214 1.3376 -1.6558 -2.5588 -170.6961 32.5355 -21.6942 -72.1906 19.5498 8.5598 -25.7015 7.5378 0.8776 -2.6242 -3633.8366 -1485.3804 -386.6816 180.0027 -61.6617 164.3305 -195.9732 0.7299 -192.0970 -867.1975 -705.3606 -321.0156 -83.8727 8.5998 52.4316 0 -1414.5749151 7.464E-9 6.426E-5 3.7382175,-4.5719819,0.8337644,0.9944614,-1.2310168,-1.9024275 C01 [X(C10H8Cl2N2)] -0.2921488 0.0827718 -0.116398 @ 0.000050771 -0.000207985 0.000042215 -0.000046963 -0.000049173 -0.000058722 -0.000095512 -0.000072221 0.000075597 -0.000120989 -0.000038104 -0.000086882 0.000041934 -0.000029174 0.000036802 -0.000029720 0.000292474 -0.000082808 0.000186143 0.000094043 -0.000043065 0.000068452 0.000053246 0.000106566 0.000006944 0.000039974 0.000009984 0.000001122 -0.000040295 -0.000027459 -0.000002879 0.000023488 0.000010480 -0.000009698 -0.000013126 0.000016224 -0.000021904 0.000003763 -0.000002198 -0.000030185 0.000012098 0.000007751 0.000011326 -0.000014043 -0.000023926 -0.000004569 -0.000025018 0.000007984 0.000003914 -0.000036745 0.000020773 0.000004921 0.000004390 0.000013980 0.000008603 -0.000008832 -0.000017404 -0.000005802 -0.000006751 0.000006245 -0.000003131 0.000014024 -0.000010426 -0.000012779 0.000003969 -0.000001714 219.0263999999999 AuxInfo=1/0/N:14,12,13,10,11,9,5,8,6,7,2,1,4,3/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,13.2/rA:22ClClNN2CCCC3C3C3C3C3C3C3HHHHHHHH/rB:;;;s3;s1s3s5;s3s4;s2s4s5;s7;s9;s9;s10;s11;s12s13;s5;s6;s7;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000296729 EM64L-G09RevD.01 22-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C10H8Cl2N2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 219.0263999999999 0 1 AuxInfo=1/0/N:14,12,13,10,11,9,5,8,6,7,2,1,4,3/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,13.2/rA:22ClClNN2CCCC3C3C3C3C3C3C3HHHHHHHH/rB:;;;s3;s1s3s5;s3s4;s2s4s5;s7;s9;s9;s10;s11;s12s13;s5;s6;s7;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13396.inp" -scrdir="/scratch/" chk=000296729-Freq.chk nprocshared=4 mem=3GB #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 000296729 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 35 35 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 34.9688527 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000285 0.000070 0.016215 0.005173 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.507390e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 996.5326977746 172 392 172 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 22 22 22 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 219.0263999999999 AuxInfo=1/0/N:14,12,13,10,11,9,5,8,6,7,2,1,4,3/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,13.2/rA:22ClClNN2CCCC3C3C3C3C3C3C3HHHHHHHH/rB:;;;s3;s1s3s5;s3s4;s2s4s5;s7;s9;s9;s10;s11;s12s13;s5;s6;s7;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.412903 0.000000 2.826894 4.117262 0.000000 4.784280 2.731005 2.466126 0.000000 2.921406 2.864071 1.539990 2.384573 0.000000 1.843870 3.933733 1.476442 2.952738 1.517415 0.000000 4.169651 4.017748 1.539410 1.509369 2.429868 2.522150 0.000000 4.218150 1.797140 2.388866 1.296079 1.502847 2.507460 2.267512 0.000000 5.302021 4.965949 2.529110 2.503433 3.526683 3.857623 1.524625 3.354728 0.000000 5.355128 5.990784 2.861804 3.750053 4.070892 4.309198 2.549004 4.341992 1.415494 0.000000 6.616882 5.277283 3.820917 2.904643 4.556307 5.036617 2.547480 3.963094 1.417170 2.451163 0.000000 6.697492 7.090922 4.260663 4.897987 5.385327 5.717456 3.846625 5.556286 2.449049 1.413146 2.826126 0.000000 7.740711 6.499926 4.954123 4.286301 5.759510 6.282084 3.845263 5.265470 2.450050 2.827169 1.412161 2.445512 0.000000 7.779888 7.316803 5.135246 5.118262 6.111942 6.571774 4.356616 5.947061 2.832905 2.451748 2.451018 1.413750 1.414511 0.000000 3.108857 3.156252 2.293419 3.308683 1.090551 2.294916 3.367549 2.277408 4.216275 4.529712 5.244811 5.742805 6.320149 6.538246 0.000000 2.442040 3.984105 2.249487 2.940540 2.276050 1.095765 2.721443 2.704019 4.209782 4.882716 5.232022 6.287839 6.561580 7.014199 3.183222 0.000000 4.261590 4.662011 2.154760 2.126672 3.155237 2.722314 1.108249 2.990617 2.179242 3.111766 3.025601 4.354491 4.293246 4.834666 4.177496 2.555486 0.000000 4.556511 6.120327 2.461926 4.068027 3.778537 3.827282 2.739304 4.419209 2.169917 1.094243 3.437124 2.187166 3.921238 3.448371 4.136051 4.535191 3.245907 0.000000 6.894017 4.825819 4.174811 2.575737 4.660879 5.168865 2.742122 3.742322 2.175343 3.439519 1.094651 3.920652 2.182759 3.445892 5.432080 5.183518 3.103856 4.334372 0.000000 7.036830 7.951149 4.878042 5.855917 6.037083 6.307384 4.721792 6.403770 3.439804 2.174752 3.921808 1.095693 3.439827 2.179667 6.272140 6.965093 5.200944 2.517615 5.016300 0.000000 8.734717 6.995579 5.929217 4.930068 6.622532 7.199272 4.720048 5.950814 3.441195 3.922807 2.174368 3.439627 1.095655 2.180257 7.191380 7.400669 5.110151 5.016828 2.511651 4.347237 0.000000 8.795917 8.307147 6.196844 6.181454 7.162258 7.644697 5.452286 6.999925 3.928670 3.444631 3.443807 2.180862 2.181369 1.095765 7.530650 8.104249 5.906231 4.355850 4.352310 2.513126 2.513497 0.000000 C10H8Cl2N2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 219.0263999999999 AuxInfo=1/0/N:14,12,13,10,11,9,5,8,6,7,2,1,4,3/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,13.2/rA:22ClClNN2CCCC3C3C3C3C3C3C3HHHHHHHH/rB:;;;s3;s1s3s5;s3s4;s2s4s5;s7;s9;s9;s10;s11;s12s13;s5;s6;s7;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.7129137 0.3393471 0.2436512 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= 5886 NPrTT= 29236 LenC2= 5273 LenP2D= 17542. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 9.90D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 165 166 166 166 166 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -1414.40058330913 -1414.34683748966 0.053745819467 -1414.48554399264 -0.138706502981 -1414.53410127974 -0.048557287098 -1414.57264764768 -0.038546367943 -1414.57457764725 -0.001929999562 -1414.57476918564 -0.000191538389 -1414.57481057717 -0.000041391540 -1414.57481143462 -0.000000857444 -1414.57490074162 -0.000089307001 -1414.57490086693 -0.000000125308 -1414.57490071571 0.000000151214 -1414.57490100562 -0.000000289907 -1414.57490102376 -0.000000018138 -1414.57490102473 -0.000000000973 -1414.57490102478 -0.000000000045 -1414.57490102485 -0.000000000071 -1414.57490102 17 1.409623933342e+03 -5.328701705796e+03 1.507970173655e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=113383343. IVT= 109690 IEndB= 109690 NGot= 402653184 MDV= 291858614 LenX= 291858614 LenY= 291828589 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= 14878 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= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652788 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=113280415. 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 9.58D-15 1.45D-09 XBig12= 2.91D+02 7.89D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 9.58D-15 1.45D-09 XBig12= 8.45D+01 1.51D+00. 66 vectors produced by pass 2 Test12= 9.58D-15 1.45D-09 XBig12= 5.54D-01 1.02D-01. 66 vectors produced by pass 3 Test12= 9.58D-15 1.45D-09 XBig12= 6.74D-04 4.05D-03. 58 vectors produced by pass 4 Test12= 9.58D-15 1.45D-09 XBig12= 2.59D-07 3.91D-05. 8 vectors produced by pass 5 Test12= 9.58D-15 1.45D-09 XBig12= 1.95D-11 3.56D-07. 3 vectors produced by pass 6 Test12= 9.58D-15 1.45D-09 XBig12= 2.70D-15 5.67D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 333 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 134.25 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 177.181 3.640 144.146 0.768 10.448 81.433 299.738 10.155 275.141 10.402 32.356 154.365 (Enter /mnt/data/applications/G09/g09/l716.exe) PT908.500S 2018-04-22T07:27:26.000+02:00 -100.73553 -100.71071 -14.05182 -14.04029 -10.02614 -10.01618 -9.99760 -9.98595 -9.92650 -9.91223 -9.91190 -9.91163 -9.91089 -9.90962 -9.21436 -9.18955 -7.04032 -7.02677 -7.02543 -7.01553 -7.00149 -7.00132 -0.97224 -0.88191 -0.80766 -0.78299 -0.77281 -0.72286 -0.67988 -0.66543 -0.61027 -0.58585 -0.55671 -0.54160 -0.53345 -0.48997 -0.47060 -0.45915 -0.43017 -0.42388 -0.40052 -0.39779 -0.38871 -0.37955 -0.37481 -0.35509 -0.33839 -0.32519 -0.31447 -0.30629 -0.29854 -0.28215 -0.27957 -0.27633 -0.26406 -0.23449 -0.23075 -0.22980 -0.08964 -0.05362 -0.04356 -0.03585 -0.02760 0.03047 0.05016 0.07085 0.08361 0.09611 0.09962 0.11743 0.12820 0.12995 0.14082 0.14497 0.16305 0.16683 0.19071 0.20259 0.21140 0.21848 0.23269 0.23898 0.25303 0.26030 0.27259 0.27943 0.29208 0.30135 0.30556 0.32481 0.33128 0.34009 0.34669 0.35365 0.35567 0.36487 0.36809 0.37716 0.38817 0.39150 0.40632 0.41792 0.41963 0.42853 0.43555 0.44946 0.46029 0.47768 0.49239 0.49831 0.51591 0.56041 0.58813 0.60115 0.60433 0.62581 0.62922 0.65183 0.66582 0.67603 0.68937 0.70093 0.71015 0.71612 0.72024 0.74143 0.77695 0.79259 0.80955 0.88287 0.89151 0.91850 0.93613 0.94537 0.96987 0.99123 1.01606 1.01763 1.04560 1.06170 1.13333 1.15721 1.18383 1.24642 1.26708 1.29171 1.33755 1.41320 1.47642 1.53149 5.85254 5.86657 5.87274 5.88038 5.88900 5.90064 8.72704 8.78211 22.30119 22.35324 22.47499 22.52768 22.55250 22.56520 22.60196 22.65771 22.67709 22.77129 31.47280 31.49326 217.62154 217.68330 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 Cl Cl N N C C C C C C C C C C H H H H H H H H -0.001406 0.018580 -0.080910 0.054887 -0.126136 -0.362917 -0.355126 -0.174352 0.397854 -0.384249 -0.382950 -0.222051 -0.220440 -0.236119 0.295647 0.279544 0.271413 0.275726 0.263679 0.229355 0.229497 0.230473 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 N N C C C C C C C C C C -0.001406 0.018580 -0.080910 0.054887 0.169511 -0.083373 -0.083712 -0.174352 0.397854 -0.108523 -0.119270 0.007304 0.009057 -0.005647 0.00000 2.98920126e-01 3.51607663e-03 1.28143539e-01 1.77181178e+02 3.64022642e+00 1.44145687e+02 7.67836511e-01 1.04475716e+01 8.14330228e+01 -6.0568 -2.8270 -0.0040 -0.0037 -0.0035 3.2154 27.4088 56.2855 85.4807 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 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