Gaussian 09 GINC-KIMIK2072 CBGUSER 000211525 EM64L-G09RevD.01 19-Nov-2017 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 194.12259999999992 0 1 AuxInfo=1/0/N:13,15,10,11,12,7,8,14,5,6,9,4,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1,14.1/rA:28OO1O1NC3C3C3C3C3CC3C3CC3CHHHHHHHHHHHHH/rB:;;;;s1s5;s5;s6;s2s4s5;s1;s7;s8s11;s10;s3s4;s14;s7;s8;s10;s10;s11;s12;s4;s13;s13;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25974.inp" -scrdir="/scratch/" chk=000211525.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 000211525 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R25 R26 R27 R28 1 1 2 3 4 4 4 5 5 5 6 7 7 8 8 10 10 10 11 11 12 13 13 13 14 15 15 15 6 10 9 14 9 14 22 6 7 9 8 11 16 12 17 13 18 19 12 20 21 23 24 25 15 26 27 28 1.3726 1.4678 1.2098 1.2048 1.4278 1.4317 1.0319 1.4117 1.4063 1.4952 1.4043 1.3949 1.097 1.3954 1.0845 1.5145 1.1031 1.104 1.3992 1.0882 1.0915 1.0975 1.101 1.0974 1.5072 1.0968 1.0974 1.103 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A41 A42 A43 A44 A45 A46 6 9 9 14 6 6 7 1 1 5 5 5 11 6 6 12 2 2 4 1 1 1 13 13 18 7 7 12 8 8 11 10 10 10 23 23 24 3 3 4 14 14 14 26 26 27 1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 10 14 22 22 7 9 9 5 8 8 11 16 16 12 17 17 4 5 5 13 18 19 18 19 19 12 20 20 11 21 21 23 24 25 24 25 25 4 15 15 26 27 28 27 28 28 119.2332 125.5351 117.1474 117.2413 117.8015 126.1477 116.0076 114.6027 123.7503 121.6465 121.1672 118.5553 120.276 118.8799 121.4093 119.7109 122.1414 122.2073 115.6167 102.8645 108.2547 108.0595 113.1952 112.8947 111.0316 119.843 119.9751 120.1805 120.6559 119.5212 119.8228 111.2069 111.0882 111.9459 107.5689 107.8507 106.9603 123.3021 124.0294 112.6618 112.4984 112.2924 109.6179 108.2716 107.0088 106.8637 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D56 10 10 6 6 6 14 14 22 22 9 9 22 22 7 7 9 9 6 6 9 9 6 6 7 7 1 1 5 5 5 5 16 16 6 6 17 17 1 1 1 18 18 18 19 19 19 7 7 20 20 3 3 3 4 4 4 1 1 1 1 1 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 14 14 14 14 14 14 6 6 10 10 10 9 9 9 9 14 14 14 14 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 12 12 12 12 15 15 15 15 15 15 5 8 13 18 19 2 5 2 5 3 15 3 15 1 8 1 8 11 16 11 16 2 4 2 4 12 17 12 17 12 20 12 20 11 21 11 21 23 24 25 23 24 25 23 24 25 8 21 8 21 26 27 28 26 27 28 -176.4372 3.8396 178.3823 -61.5684 58.7652 3.0887 -174.8125 -173.6377 8.4611 4.8004 -176.1134 -178.4759 0.6102 179.8238 -0.4466 2.3162 -177.9542 0.9126 -178.6403 178.6733 -0.8796 150.1156 -31.9847 -27.4312 150.4685 179.5654 -0.4692 -0.1389 179.8265 -0.7908 179.6421 178.7544 -0.8128 0.2804 -179.8323 -179.6855 0.2017 -172.4194 -52.6409 66.8613 71.0021 -169.2194 -49.7173 -56.2117 63.5668 -176.9311 0.1758 -179.7111 179.742 -0.1449 -121.2775 116.2724 -2.3465 59.6441 -62.8059 178.5752 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 140 168 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 28 28 28 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= 6786 NPrTT= 34807 LenC2= 6261 LenP2D= 20933. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 6.62D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 140 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00220 0.00361 0.00724 0.00960 0.01128 0.01300 0.01607 0.01761 0.01987 0.02022 0.02076 0.02084 0.02112 0.02124 0.02131 0.02210 0.03148 0.03948 0.04999 0.05524 0.05615 0.05810 0.05860 0.07173 0.07471 0.11102 0.13683 0.15184 0.15885 0.15996 0.15999 0.16000 0.16002 0.16007 0.16096 0.16129 0.16233 0.16368 0.21998 0.22039 0.22516 0.22664 0.24483 0.24747 0.24968 0.25039 0.25127 0.26274 0.30080 0.31147 0.31385 0.32939 0.33254 0.33342 0.33379 0.33638 0.33968 0.33993 0.34016 0.34033 0.34104 0.34655 0.35035 0.35509 0.36484 0.38167 0.40022 0.41141 0.41858 0.42542 0.44107 0.45650 0.45852 0.47032 0.51212 0.83042 0.89011 1.01941 RFO step: Lambda=-5.69771317D-08. 1 2 3 0.00143304 0.00000281 0.00000000 0.00000226 0.00000007 0.00000007 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 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 A41 A42 A43 A44 A45 A46 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 D56 2.67078 2.79722 2.38049 2.36838 2.66740 2.67986 1.95163 2.70423 2.68156 2.87394 2.67591 2.65946 2.06964 2.66604 2.06559 2.88422 2.09340 2.09327 2.66935 2.06780 2.07026 2.08763 2.08574 2.08577 2.89589 2.09020 2.09041 2.07759 2.08384 2.23130 1.99886 2.05303 2.05279 2.22200 2.00839 2.05373 2.12308 2.10638 2.13128 2.03067 2.12124 2.09520 2.10703 2.08095 2.15829 2.10841 2.01649 1.86960 1.90030 1.90046 1.94433 1.94395 1.90407 2.08189 2.09840 2.10290 2.09882 2.08261 2.10175 1.91378 1.93728 1.93754 1.88754 1.88732 1.89899 2.18135 2.14669 1.95514 1.94059 1.93338 1.89891 1.88523 1.90390 1.90129 -3.13349 0.00830 3.13302 -1.04551 1.02871 -0.00021 -3.13975 3.14144 0.00190 -0.01065 3.12739 3.13088 -0.01426 3.14097 -0.00081 -0.00084 3.14056 0.00101 -3.14080 -3.14040 0.00098 3.13504 -0.00854 -0.00676 3.13284 3.14145 0.00019 0.00006 -3.14121 -0.00042 3.14089 3.14140 -0.00047 0.00056 -3.14125 -3.14136 0.00002 3.14018 -1.05860 1.05588 1.06373 -3.13505 -1.02057 -1.06658 1.01783 3.13231 -0.00038 3.14143 3.14149 0.00011 -2.14449 2.04220 -0.04732 1.00058 -1.09592 3.09775 0.00004 -0.00001 0.00002 -0.00003 0.00001 -0.00002 0.00002 0.00000 0.00002 -0.00005 0.00000 -0.00002 0.00001 0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00006 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00003 0.00002 0.00002 0.00002 -0.00001 -0.00002 0.00000 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00003 -0.00001 -0.00001 -0.00002 0.00000 -0.00004 0.00005 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00003 -0.00002 0.00008 -0.00002 0.00001 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00003 -0.00002 -0.00002 -0.00001 -0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00004 -0.00003 -0.00001 0.00000 0.00002 -0.00002 0.00001 0.00001 -0.00002 -0.00003 -0.00001 0.00004 0.00001 -0.00006 -0.00002 0.00006 -0.00002 0.00003 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00009 0.00008 -0.00004 0.00003 0.00000 0.00002 -0.00001 -0.00001 0.00005 -0.00009 0.00001 0.00002 0.00001 0.00001 -0.00075 -0.00087 0.00080 0.00085 0.00083 -0.00085 -0.00048 -0.00061 -0.00024 -0.00045 -0.00065 -0.00070 -0.00090 -0.00007 0.00005 0.00012 0.00024 0.00004 0.00000 -0.00012 -0.00016 -0.00001 -0.00036 0.00018 -0.00018 0.00004 -0.00004 -0.00008 -0.00016 -0.00010 -0.00014 -0.00006 -0.00011 0.00002 -0.00004 0.00010 0.00004 0.00093 0.00083 0.00084 0.00096 0.00086 0.00087 0.00090 0.00080 0.00081 0.00007 0.00013 0.00011 0.00017 -0.00099 -0.00098 -0.00095 -0.00079 -0.00079 -0.00075 0.00006 0.00000 0.00000 -0.00003 0.00001 -0.00004 0.00003 0.00001 0.00002 -0.00012 0.00001 -0.00004 0.00003 0.00005 -0.00003 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00003 -0.00003 0.00000 0.00000 0.00000 0.00003 0.00022 -0.00003 0.00006 -0.00003 -0.00002 0.00006 -0.00004 -0.00004 0.00003 0.00001 0.00002 -0.00009 0.00007 -0.00002 0.00006 -0.00004 0.00008 -0.00009 0.00001 0.00002 0.00004 -0.00004 0.00001 -0.00007 0.00005 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00005 -0.00005 0.00009 -0.00013 0.00005 0.00000 0.00001 -0.00009 0.00007 0.00025 -0.00004 -0.00007 -0.00004 0.00004 -0.00014 -0.00151 -0.00153 0.00026 0.00030 0.00036 0.00006 0.00008 -0.00014 -0.00011 -0.00043 -0.00061 -0.00023 -0.00040 -0.00006 -0.00004 -0.00042 -0.00040 -0.00010 -0.00002 0.00022 0.00030 0.00049 0.00047 0.00014 0.00011 0.00012 0.00001 0.00010 -0.00001 0.00018 0.00018 0.00009 0.00009 -0.00003 -0.00004 0.00008 0.00007 0.00054 0.00037 0.00039 0.00047 0.00031 0.00033 0.00046 0.00029 0.00031 -0.00011 -0.00009 -0.00011 -0.00009 -0.00279 -0.00287 -0.00263 -0.00261 -0.00270 -0.00246 0.00001 0.00005 0.00000 -0.00003 -0.00001 -0.00003 0.00004 0.00004 0.00000 -0.00004 0.00000 -0.00003 0.00002 0.00003 -0.00004 -0.00002 -0.00002 -0.00001 -0.00003 -0.00001 0.00000 0.00001 0.00003 -0.00005 -0.00002 -0.00002 -0.00001 0.00001 0.00020 -0.00003 0.00004 -0.00002 -0.00002 0.00007 -0.00005 0.00000 0.00000 0.00000 0.00003 -0.00007 0.00005 -0.00001 0.00007 -0.00006 0.00005 -0.00010 0.00005 0.00003 -0.00001 -0.00006 0.00006 -0.00010 0.00007 0.00000 -0.00001 0.00002 0.00001 -0.00001 0.00000 0.00005 -0.00014 0.00017 -0.00017 0.00008 0.00000 0.00003 -0.00010 0.00006 0.00029 -0.00014 -0.00006 -0.00002 0.00004 -0.00012 -0.00226 -0.00240 0.00106 0.00115 0.00120 -0.00079 -0.00039 -0.00075 -0.00035 -0.00088 -0.00126 -0.00093 -0.00130 -0.00012 0.00001 -0.00030 -0.00017 -0.00006 -0.00002 0.00009 0.00014 0.00049 0.00011 0.00031 -0.00007 0.00016 -0.00003 0.00002 -0.00017 0.00008 0.00003 0.00003 -0.00001 -0.00001 -0.00008 0.00018 0.00011 0.00147 0.00121 0.00123 0.00143 0.00117 0.00119 0.00136 0.00110 0.00112 -0.00004 0.00004 0.00000 0.00008 -0.00377 -0.00385 -0.00358 -0.00341 -0.00348 -0.00321 2.67080 2.79727 2.38049 2.36835 2.66739 2.67983 1.95167 2.70427 2.68156 2.87390 2.67591 2.65943 2.06966 2.66608 2.06555 2.88420 2.09338 2.09326 2.66932 2.06779 2.07026 2.08764 2.08576 2.08571 2.89586 2.09018 2.09039 2.07760 2.08404 2.23127 1.99890 2.05301 2.05277 2.22207 2.00834 2.05372 2.12308 2.10638 2.13130 2.03060 2.12129 2.09519 2.10710 2.08089 2.15834 2.10831 2.01653 1.86962 1.90029 1.90041 1.94439 1.94385 1.90414 2.08189 2.09838 2.10292 2.09883 2.08260 2.10175 1.91384 1.93714 1.93771 1.88737 1.88740 1.89899 2.18139 2.14659 1.95520 1.94088 1.93324 1.89884 1.88521 1.90395 1.90117 -3.13575 0.00590 3.13408 -1.04436 1.02991 -0.00100 -3.14014 3.14069 0.00155 -0.01153 3.12613 3.12996 -0.01557 3.14084 -0.00080 -0.00114 3.14040 0.00094 -3.14082 -3.14031 0.00112 3.13553 -0.00844 -0.00644 3.13277 -3.14157 0.00016 0.00008 -3.14138 -0.00034 3.14093 3.14143 -0.00049 0.00055 -3.14133 -3.14118 0.00012 -3.14154 -1.05740 1.05710 1.06516 -3.13388 -1.01938 -1.06522 1.01893 3.13343 -0.00042 3.14146 3.14149 0.00020 -2.14826 2.03835 -0.05090 0.99717 -1.09940 3.09454 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000061 0.000013 0.005907 0.001433 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.103479e-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 R25 R26 R27 R28 1 1 2 3 4 4 4 5 5 5 6 7 7 8 8 10 10 10 11 11 12 13 13 13 14 15 15 15 6 10 9 14 9 14 22 6 7 9 8 11 16 12 17 13 18 19 12 20 21 23 24 25 15 26 27 28 1.4133 1.4802 1.2597 1.2533 1.4115 1.4181 1.0328 1.431 1.419 1.5208 1.416 1.4073 1.0952 1.4108 1.0931 1.5263 1.1078 1.1077 1.4126 1.0942 1.0955 1.1047 1.1037 1.1037 1.5324 1.1061 1.1062 1.0994 -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 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 A41 A42 A43 A44 A45 A46 6 9 9 14 6 6 7 1 1 5 5 5 11 6 6 12 2 2 4 1 1 1 13 13 18 7 7 12 8 8 11 10 10 10 23 23 24 3 3 4 14 14 14 26 26 27 1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 10 14 22 22 7 9 9 5 8 8 11 16 16 12 17 17 4 5 5 13 18 19 18 19 19 12 20 20 11 21 21 23 24 25 24 25 25 4 15 15 26 27 28 27 28 28 119.3951 127.8441 114.5262 117.6297 117.6164 127.3115 115.0721 117.6699 121.6434 120.6867 122.1132 116.3487 121.5381 120.0464 120.724 119.2296 123.661 120.8028 115.5361 107.12 108.8794 108.8886 111.4017 111.3801 109.0952 119.2835 120.2293 120.4872 120.2538 119.3248 120.4214 109.6517 110.9979 111.0128 108.1481 108.1355 108.8041 124.9823 122.9962 112.0211 111.1875 110.7745 108.7994 108.016 109.0856 108.936 -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|-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 D55 10 10 6 6 6 14 14 22 22 9 9 22 22 7 7 9 9 6 6 9 9 6 6 7 7 1 1 5 5 5 5 16 16 6 6 17 17 1 1 1 18 18 18 19 19 19 7 7 20 20 3 3 3 4 4 1 1 1 1 1 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 14 14 14 14 14 6 6 10 10 10 9 9 9 9 14 14 14 14 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 12 12 12 12 15 15 15 15 15 5 8 13 18 19 2 5 2 5 3 15 3 15 1 8 1 8 11 16 11 16 2 4 2 4 12 17 12 17 12 20 12 20 11 21 11 21 23 24 25 23 24 25 23 24 25 8 21 8 21 26 27 28 26 27 -179.5356 0.4753 179.5086 -59.903 58.9408 -0.0121 -179.8942 179.9912 0.1091 -0.6101 179.1862 179.3864 -0.8172 179.9641 -0.0467 -0.0481 179.9411 0.0576 -179.9546 -179.9316 0.0561 179.6248 -0.4895 -0.3871 179.4986 -180.008 0.0109 0.0032 -179.9778 -0.0242 179.96 179.9887 -0.0271 0.0319 -179.9804 -179.9868 0.0009 -180.0811 -60.6533 60.4973 60.9472 -179.625 -58.4744 -61.1105 58.3173 179.4679 -0.0218 179.9907 179.9941 0.0065 -122.8701 117.0097 -2.7112 57.3288 -62.7914 -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|-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 0 0 0 0 0 0 194.12259999999992 AuxInfo=1/0/N:13,15,10,11,12,7,8,14,5,6,9,4,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1,14.1/rA:28OO1O1NC3C3C3C3C3CC3C3CC3CHHHHHHHHHHHHH/rB:;;;;s1s5;s5;s6;s2s4s5;s1;s7;s8s11;s10;s3s4;s14;s7;s8;s10;s10;s11;s12;s4;s13;s13;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.001850 0.000000 4.920523 2.779297 0.000000 2.669464 2.310900 2.322798 0.000000 2.343172 2.372211 4.392578 2.473885 0.000000 1.372586 3.634290 5.250116 3.023520 1.411741 0.000000 3.629666 2.819148 5.264939 3.678941 1.406282 2.413002 0.000000 2.449069 4.797031 6.624336 4.405049 2.458769 1.404328 2.804898 0.000000 2.865850 1.209818 2.928553 1.427806 1.495165 2.592047 2.461120 3.867279 0.000000 1.467823 5.447177 6.174491 3.995322 3.706384 2.450782 4.861516 2.873031 4.329023 0.000000 4.157199 4.196915 6.623536 4.867792 2.440031 2.787255 1.394889 2.428215 3.766517 5.092142 0.000000 3.695241 5.007921 7.201646 5.154355 2.819061 2.410859 2.417878 1.395421 4.310240 4.267182 1.399248 0.000000 2.331993 5.902555 5.974568 4.110263 4.649375 3.643860 5.960337 4.335061 4.835434 1.514522 6.410577 5.717111 0.000000 3.932854 2.907566 1.204758 1.431728 3.840658 4.445252 4.931010 5.831904 2.542576 5.108139 6.199564 6.572994 4.861183 0.000000 4.307093 4.374701 2.399085 2.446328 4.888389 5.147524 6.103593 6.484505 3.819405 5.150479 7.258950 7.416828 4.527716 1.507245 0.000000 4.498704 2.508775 5.064793 3.938203 2.157714 3.405432 1.096958 3.901729 2.614114 5.822531 2.166082 3.414899 6.805013 4.978858 6.297544 0.000000 2.740598 5.754626 7.382234 5.099235 3.445447 2.176162 3.889314 1.084498 4.762696 2.568528 3.406899 2.150214 4.081079 6.490452 6.950328 4.986115 0.000000 2.094241 6.023384 6.760538 4.506916 4.058011 2.739722 5.071221 2.814949 4.849161 1.103144 5.116777 4.155059 2.196997 5.654175 5.622064 6.080041 2.308934 0.000000 2.092392 5.782198 6.815893 4.685178 4.007137 2.717520 5.016208 2.824476 4.768925 1.104023 5.082607 4.148823 2.194001 5.838050 6.014068 6.008674 2.365745 1.819329 0.000000 5.245091 4.851961 7.378738 5.795760 3.422649 3.875436 2.155599 3.412936 4.616657 6.158548 1.088183 2.161707 7.494937 7.066594 8.193517 2.491659 4.302508 6.139755 6.103461 0.000000 4.593988 6.072133 8.290981 6.225609 3.910513 3.401441 3.406075 2.153933 5.401171 4.923511 2.160604 1.091459 6.424970 7.648178 8.446222 4.315446 2.470750 4.676760 4.686621 2.489118 0.000000 1.971881 3.197703 3.206946 1.031889 2.586353 2.634833 3.912859 3.959528 2.109014 3.149454 4.896210 4.909336 3.246048 2.113564 2.529521 4.410158 4.488989 3.579826 3.977027 5.902408 5.926520 0.000000 3.317768 6.968470 7.002567 5.202632 5.654756 4.546228 6.919570 5.022846 5.914259 2.168159 7.248261 6.416519 1.097524 5.893930 5.433458 7.808185 4.561501 2.627441 2.530683 8.318570 7.003651 4.334456 0.000000 2.515001 5.488653 5.458659 3.845362 4.615591 3.830169 5.967087 4.714840 4.557451 2.169307 6.573726 6.039084 1.100991 4.445129 4.197156 6.711317 4.625319 3.103161 2.576020 7.653184 6.830252 3.185639 1.773763 0.000000 2.647274 5.938437 5.627244 3.867167 4.817879 3.959951 6.157084 4.766476 4.841756 2.177222 6.706243 6.110008 1.097376 4.451302 3.870492 6.936968 4.604762 2.509004 3.111256 7.786564 6.863332 2.929264 1.774029 1.766721 0.000000 3.970699 4.772229 3.136955 2.750030 5.021864 5.030414 6.349277 6.332592 4.107036 4.581552 7.418895 7.406425 3.724428 2.177178 1.096849 6.682158 6.665041 5.155524 5.399312 8.417985 8.403716 2.574367 4.547065 3.302055 3.128050 0.000000 4.393978 4.854602 3.110269 2.770721 5.027714 5.192384 6.197425 6.433238 4.157300 5.153524 7.260344 7.357297 4.606444 2.175105 1.097440 6.447085 6.851857 5.412748 6.132706 8.184467 8.341557 2.605246 5.484615 4.536137 3.768686 1.778269 0.000000 5.382580 5.016541 2.552426 3.386787 5.859992 6.211491 7.018288 7.564525 4.664932 6.199877 8.231621 8.464616 5.465015 2.145837 1.102960 7.100470 8.045753 6.692895 7.038659 9.130346 9.506733 3.610014 6.299343 5.051610 4.794191 1.768436 1.767252 0.000000 0.7781360 0.4594080 0.3001064 -10.00644 -9.98353 -9.97908 -9.92282 -9.92135 -9.91970 -9.91472 -9.91167 -9.90894 -9.90120 -1.00608 -0.98814 -0.96966 -0.83688 -0.79862 -0.73519 -0.70805 -0.68418 -0.67583 -0.60695 -0.60057 -0.55264 -0.54655 -0.51152 -0.50412 -0.47204 -0.45927 -0.44199 -0.43404 -0.41619 -0.41388 -0.40259 -0.38648 -0.37669 -0.36784 -0.36686 -0.36305 -0.35569 -0.34760 -0.34320 -0.33810 -0.32488 -0.32040 -0.30276 -0.29886 -0.24503 -0.23530 -0.22592 -0.21360 -0.18867 -0.07817 -0.03922 -0.02723 0.02113 0.03443 0.04985 0.07040 0.08544 0.10183 0.10375 0.10935 0.12583 0.12914 0.14116 0.14236 0.14517 0.16046 0.16571 0.16923 0.17475 0.18147 0.18262 0.19459 0.19894 0.21004 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76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.81480 -18.73988 -18.73988 -14.02341 -10.00836 -10.00644 -9.98353 -9.97908 -9.92282 -9.92135 -9.91970 -9.91472 -9.91167 -9.90894 -9.90120 -1.00608 -0.98814 -0.96966 -0.83688 -0.79862 -0.73519 -0.70805 -0.68418 -0.67583 -0.60695 -0.60057 -0.55264 -0.54655 -0.51152 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13226 0.85940 0.93758 0.90266 1.16192 0.99746 1.29979 0.37613 0.17249 0.47446 1.13245 0.85920 0.97607 0.83705 1.32268 1.07192 1.01243 0.40880 0.21756 0.32479 1.13246 0.85920 0.97828 0.82813 1.29020 1.11065 1.00624 0.38086 0.22378 0.34205 1.15924 0.83102 0.83016 0.74774 0.97039 1.01784 1.11092 0.11956 0.21689 0.44687 1.17425 0.81384 0.74821 0.47614 0.90980 0.91130 0.82337 -0.02674 -0.12746 0.24022 1.17440 0.81380 0.77556 0.28944 0.87339 0.86898 0.81533 -0.00282 -0.09563 0.19112 1.17439 0.81397 0.75647 0.55500 0.92392 0.95450 0.73417 0.02384 0.17737 0.21457 1.17427 0.81411 0.74729 0.50535 0.90326 0.94740 0.81130 0.03417 0.15040 0.27782 1.17447 0.81393 0.79174 0.23786 0.90207 0.84895 0.76479 0.06540 0.07545 0.14016 1.17442 0.81417 0.75097 0.60880 0.93701 0.68139 0.96843 0.10074 0.02724 0.17958 1.17435 0.81415 0.75228 0.51923 0.93092 0.92682 0.77761 0.05992 0.04951 0.24511 1.17440 0.81408 0.75704 0.52709 0.94380 0.92322 0.74589 0.13661 -0.03069 0.22927 1.17419 0.81431 0.72547 0.69061 0.87043 0.92622 0.93643 0.13557 0.20551 0.21988 1.17454 0.81416 0.79795 0.21244 0.84909 0.89446 0.75140 0.07877 0.04983 0.13852 1.17416 0.81427 0.72607 0.71735 0.92739 0.90408 0.92416 0.23572 0.19466 0.20165 0.50991 0.21590 0.51991 0.22827 0.51632 0.26651 0.51519 0.26173 0.51797 0.24297 0.51760 0.24986 0.48179 0.15937 0.51002 0.26838 0.50774 0.25018 0.51205 0.26496 0.50849 0.25234 0.50797 0.25106 0.50437 0.23201 -3.4687 7.7607 -1.4908 8.6304 -84.4144 -87.5741 -89.1764 13.4672 -3.0546 4.1533 2.6406 -0.5191 -2.1214 13.4672 -3.0546 4.1533 -58.0335 49.8610 3.8295 -47.7568 38.0542 -10.4741 9.6700 3.5504 -1.2807 -1.5302 -2709.2566 -1635.8552 -197.4641 167.2748 66.8407 93.7103 -17.3500 73.2889 -64.6538 -801.9607 -523.7858 -318.7458 -15.4262 27.8747 0.8039 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 194.12259999999992 AuxInfo=1/0/N:13,15,10,11,12,7,8,14,5,6,9,4,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1,14.1/rA:28OO1O1NC3C3C3C3C3CC3C3CC3CHHHHHHHHHHHHH/rB:;;;;s1s5;s5;s6;s2s4s5;s1;s7;s8s11;s10;s3s4;s14;s7;s8;s10;s10;s11;s12;s4;s13;s13;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.264750 0.000000 5.000732 2.901864 0.000000 2.658385 2.355924 2.370606 0.000000 2.433860 2.421121 4.494760 2.481148 0.000000 1.413319 3.758991 5.319160 2.999791 1.431019 0.000000 3.719001 2.774688 5.423764 3.742251 1.419022 2.438043 0.000000 2.470326 4.893154 6.714353 4.413426 2.474117 1.416033 2.811749 0.000000 3.009469 1.259700 3.003962 1.411528 1.520822 2.645575 2.481034 3.918011 0.000000 1.480223 5.744837 6.275370 4.018502 3.795105 2.498437 4.936459 2.883997 4.489541 0.000000 4.244517 4.180867 6.794291 4.949308 2.473337 2.831515 1.407325 2.448230 3.808885 5.153913 0.000000 3.752298 5.058435 7.345342 5.213533 2.852754 2.448690 2.433230 1.410809 4.367320 4.294799 1.412559 0.000000 2.418809 6.376416 6.200611 4.260521 4.841200 3.757285 6.134844 4.380725 5.135900 1.526262 6.544676 5.787866 0.000000 3.877317 2.980645 1.253293 1.418121 3.851961 4.404070 5.012910 5.819954 2.541583 5.076826 6.292464 6.626540 4.947859 0.000000 4.098032 4.467541 2.451725 2.447263 4.874828 5.033206 6.184537 6.405453 3.820941 4.934052 7.345577 7.434299 4.348284 1.532438 0.000000 4.573874 2.338101 5.213478 3.981939 2.143045 3.414209 1.095206 3.906438 2.580157 5.890311 2.189168 3.438632 6.984212 5.060210 6.399821 0.000000 2.728712 5.882225 7.457118 5.098402 3.467853 2.186665 3.904728 1.093064 4.824163 2.535046 3.432522 2.165923 4.051701 6.457513 6.824654 4.999493 0.000000 2.116463 6.193100 6.904611 4.633702 4.121084 2.780897 5.113576 2.827813 4.968855 1.107781 5.151974 4.168222 2.188741 5.733622 5.634845 6.110299 2.296105 0.000000 2.116531 6.182564 6.901131 4.634642 4.112335 2.774294 5.102616 2.821054 4.961695 1.107713 5.140995 4.159212 2.188418 5.736751 5.652588 6.098719 2.293953 1.804735 0.000000 5.338654 4.798041 7.569465 5.894427 3.459644 3.925731 2.174513 3.441950 4.655089 6.223139 1.094231 2.181980 7.631301 7.186495 8.322782 2.531122 4.337279 6.175025 6.163516 0.000000 4.635466 6.124944 8.440122 6.289605 3.948255 3.436947 3.430879 2.168991 5.462468 4.924137 2.182362 1.095536 6.449062 7.705649 8.463953 4.355464 2.481113 4.666018 4.658016 2.522444 0.000000 1.771712 3.224308 3.257619 1.032758 2.533060 2.511252 3.937379 3.896101 2.066220 3.028517 4.941190 4.918211 3.237152 2.106198 2.522901 4.428979 4.409032 3.694793 3.701719 5.973742 5.941421 0.000000 3.387096 7.463139 7.271506 5.365240 5.819226 4.624973 7.051102 5.007140 6.215813 2.164248 7.317846 6.411058 1.104725 6.018723 5.307237 7.954210 4.459681 2.530469 2.531169 8.384409 6.934562 4.341391 0.000000 2.681789 6.234620 5.810213 4.054645 4.943442 4.028451 6.277723 4.807077 5.042600 2.180587 6.811756 6.175714 1.103724 4.582666 3.892527 7.048165 4.602542 3.108268 2.533300 7.896784 6.901463 3.102472 1.788349 0.000000 2.680729 6.243179 5.811733 4.051293 4.949575 4.032363 6.285751 4.811155 5.047825 2.180786 6.819681 6.181875 1.103739 4.576110 3.863903 7.057058 4.604245 2.534875 3.108156 7.905457 6.907295 3.091980 1.788220 1.794936 0.000000 3.835108 4.874433 3.190930 2.720123 4.938724 4.895917 6.292698 6.202987 4.085850 4.493358 7.357755 7.313590 3.794226 2.190210 1.106089 6.620606 6.519466 5.341806 5.065431 8.369740 8.301995 2.518228 4.703663 3.117523 3.543999 0.000000 3.934526 4.870844 3.155977 2.754836 4.982345 4.968395 6.322670 6.277232 4.107557 4.614027 7.397488 7.372199 3.940276 2.185076 1.106195 6.632946 6.606384 5.149190 5.485055 8.401618 8.363512 2.592303 4.846647 3.735256 3.221746 1.789956 0.000000 5.196296 5.109459 2.569750 3.375547 5.850824 6.106149 7.104247 7.489325 4.665716 5.999936 8.322825 8.485163 5.303826 2.154747 1.099414 7.210915 7.922801 6.699300 6.703036 9.266437 9.527379 3.596108 6.194556 4.786024 4.777939 1.796494 1.794909 0.000000 0.7390534 0.4639857 0.2866271 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= 171 171 171 172 173 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 6786 NPrTT= 34807 LenC2= 6248 LenP2D= 20839. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 6.65D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 173 173 173 173 173 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -706.136792234539 -705.938128233622 0.198664000917 -706.372530715581 -0.434402481960 -706.450158936363 -0.077628220782 -706.496394126342 -0.046235189979 -706.501968926327 -0.005574799986 -706.502463285884 -0.000494359557 -706.502528535357 -0.000065249473 -706.502535355442 -0.000006820085 -706.502432461463 0.000102893979 -706.502432029038 0.000000432425 -706.502432727619 -0.000000698581 -706.502432749083 -0.000000021464 -706.502432783344 -0.000000034261 -706.502432785062 -0.000000001718 -706.502432785116 -0.000000000053 -706.502432785146 -0.000000000031 -706.502432785166 -0.000000000019 -706.502432785 18 7.039058639727e+02 -3.602562324783e+03 1.215836612459e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199850. IVT= 113646 IEndB= 113646 NGot= 402653184 MDV= 281225863 LenX= 281225863 LenY= 281194446 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.36467551e+00 3.05330513e+00 -5.86532334e-01 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 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.010293320 0.011593080 -0.000137693 0.010592479 -0.066521680 0.025487557 0.032771384 -0.065388362 0.015539257 0.001313392 0.005252824 -0.003639225 -0.006586842 -0.006205283 -0.001324822 -0.001683414 -0.006719359 -0.003054196 0.003945220 -0.011071737 0.000034671 0.001324664 0.004082708 0.000967228 0.002361024 0.061705688 -0.024439767 0.006336588 -0.005838206 0.000539236 -0.008106598 -0.006959406 -0.000951300 -0.012096441 0.000935285 -0.000982235 0.004612859 0.009752845 0.003818714 -0.038266333 0.051491694 -0.011428499 0.015009034 0.007678291 -0.004161114 0.001305451 0.001854478 0.000636613 -0.001219062 0.005835675 0.000585334 -0.002288039 0.004965251 -0.000086684 -0.001712050 0.003731136 0.000631211 -0.003056930 -0.002954524 -0.000658455 -0.002756733 0.001034897 -0.000118947 -0.000787547 -0.005252561 0.004875189 -0.000742519 0.005060656 0.000461156 -0.001897814 -0.001547694 0.002680322 0.000379108 -0.000387100 -0.005165033 -0.003423856 0.004457346 0.003550379 -0.003999326 0.001634862 -0.004479916 -0.001621017 -0.002220802 0.000821018 0.066521680 0.015853464 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -706.518188423442 -706.518208301451 -0.000019878009 -706.518208333034 -0.000000031583 -706.518208361290 -0.000000028256 -706.518208397180 -0.000000035890 -706.518208398092 -0.000000000912 -706.518208398208 -0.000000000116 -706.518208398229 -0.000000000020 -706.518208398 8 7.031319002440e+02 -3.577750051073e+03 1.203827928546e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199850. IVT= 113646 IEndB= 113646 NGot= 402653184 MDV= 281225863 LenX= 281225863 LenY= 281194446 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.825427 -18.740626 -18.739407 -14.031010 -10.012897 -10.009937 -9.994073 -9.986205 -9.934121 -9.929007 -9.927518 -9.920541 -9.918422 -9.916935 -9.905105 -0.997017 -0.962407 -0.940740 -0.843934 -0.795901 -0.733765 -0.707125 -0.684766 -0.677364 -0.608246 -0.604179 -0.557775 -0.548503 -0.511702 -0.509948 -0.470953 -0.458558 -0.438580 -0.432316 -0.414093 -0.410478 -0.401972 -0.384493 -0.381902 -0.374715 -0.366933 -0.361998 -0.354745 -0.348173 -0.343629 -0.340004 -0.327074 -0.311627 -0.304926 -0.300269 -0.243159 -0.235890 -0.221451 -0.220111 -0.188310 -0.089592 -0.046440 -0.035344 0.018082 0.020209 0.047210 0.067564 0.082085 0.096891 0.102881 0.110506 0.118585 0.129171 0.132860 0.136637 0.139262 0.155277 0.158133 0.160207 0.167966 0.175856 0.180170 0.189954 0.196718 0.197528 0.223430 0.233028 0.236492 0.241897 0.246612 0.256671 0.261079 0.268393 0.272705 0.278210 0.285202 0.298425 0.310385 0.326734 0.331500 0.339699 0.350327 0.354437 0.357590 0.365034 0.379292 0.381599 0.383414 0.393227 0.401555 0.410181 0.425401 0.438795 0.450320 0.455707 0.471346 0.495452 0.521045 0.524316 0.553708 0.564103 0.575848 0.583116 0.599330 0.615384 0.626914 0.649234 0.668812 0.697884 0.752074 0.756787 0.772915 0.792791 0.814982 0.819807 0.823347 0.861032 0.877739 0.896044 0.914042 0.942155 0.957255 0.977126 0.986933 0.993369 1.006846 1.024060 1.041556 1.054336 1.058192 1.088086 1.115347 1.120156 1.151743 1.156736 1.200012 1.242277 1.269298 1.287567 1.307145 1.327054 1.372297 1.464940 1.651691 1.707451 1.766996 22.265309 22.408752 22.473302 22.494757 22.560374 22.587311 22.597305 22.612643 22.653179 22.677748 22.764195 31.495891 41.527265 41.539594 41.561501 29.116435 29.117071 29.116958 22.043301 15.957318 15.958992 15.956230 15.959719 15.953399 15.955723 15.954308 15.956226 15.954160 15.955491 15.954818 2.517550 2.432974 2.675239 2.202151 1.557667 1.547631 1.647399 1.630399 1.606170 1.495489 1.678476 1.593065 1.563259 1.453053 1.595809 1.534503 1.052671 1.444199 1.436848 1.463478 1.116421 1.298989 1.140535 1.520234 1.222402 1.657068 1.302314 1.828130 1.879385 1.756287 1.126268 1.600119 1.681781 2.035758 1.474237 1.334971 2.050295 2.328286 1.663737 2.510554 1.800468 1.578970 1.935538 2.068177 2.169103 1.123901 1.115300 1.228535 1.383063 1.944212 1.292301 1.374201 1.114620 1.199161 1.464445 1.449940 1.635476 1.267644 1.409988 1.619990 1.749508 1.122968 1.564817 1.941534 1.365847 1.605485 1.072985 1.406862 1.284120 1.512512 1.264352 1.571689 1.979993 1.241819 1.667848 1.254010 1.627472 1.774642 1.818072 1.306750 1.776785 1.339209 1.900230 2.199019 1.977205 2.023145 1.570475 1.887432 1.952279 1.470024 2.255230 2.208131 2.263794 2.509416 1.477634 2.355147 2.708286 2.896663 1.523450 2.676031 2.177864 2.219396 2.356334 2.969209 2.149173 2.270380 2.001287 2.323697 2.938159 2.461908 2.662392 2.676475 2.657871 2.487821 2.753993 2.766700 2.778225 3.025855 2.644972 2.898393 2.765946 3.051457 2.967619 3.004104 2.542936 2.904317 2.835882 2.598777 2.564235 2.744129 2.727727 2.594324 2.832146 2.732315 2.864760 2.807180 2.905527 2.745964 2.719895 2.784763 3.379528 3.930150 2.947771 5.100410 5.101288 5.381137 57.410932 57.405509 57.403974 57.407178 57.404221 57.400707 57.383014 57.387482 57.395644 57.396620 57.382576 80.074503 105.842812 105.846096 105.844159 7.031319002440D+02 PT2075.100S 2017-11-19T15:15:29.000+01:00 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 23 24 25 26 27 28 O O O N C C C C C C C C C C C H H H H H H H H H H H H H -0.314150 -0.162962 -0.151857 -0.450630 0.057058 0.296433 -0.328195 -0.365368 0.185178 -0.242744 -0.249896 -0.220706 -0.698624 0.238847 -0.819512 0.274183 0.251822 0.217179 0.223080 0.239062 0.232537 0.358834 0.221600 0.242079 0.222996 0.239171 0.240966 0.263617 0.00000 -10.00994 -9.99407 -9.98620 -9.93412 -9.92901 -9.92752 -9.92054 -9.91842 -9.91693 -9.90511 -0.99702 -0.96241 -0.94074 -0.84393 -0.79590 -0.73376 -0.70712 -0.68477 -0.67736 -0.60825 -0.60418 -0.55777 -0.54850 -0.51170 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1.20001 1.24228 1.26930 1.28757 1.30715 1.32705 1.37230 1.46494 1.65169 1.70745 1.76700 22.26531 22.40875 22.47330 22.49476 22.56037 22.58731 22.59730 22.61264 22.65318 22.67775 22.76420 31.49589 41.52726 41.53959 41.56150 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.82543 -18.74063 -18.73941 -14.03101 -10.01290 -10.00994 -9.99407 -9.98620 -9.93412 -9.92901 -9.92752 -9.92054 -9.91842 -9.91693 -9.90511 -0.99702 -0.96241 -0.94074 -0.84393 -0.79590 -0.73376 -0.70712 -0.68477 -0.67736 -0.60825 -0.60418 -0.55777 -0.54850 -0.51170 -0.50995 -0.47095 -0.45856 -0.43858 -0.43232 -0.41409 -0.41048 -0.40197 -0.38449 -0.38190 -0.37471 -0.36693 -0.36200 -0.35475 -0.34817 -0.34363 -0.34000 -0.32707 -0.31163 -0.30493 -0.30027 -0.24316 -0.23589 -0.22145 -0.22011 -0.18831 -0.08959 -0.04644 -0.03534 0.01808 0.02021 0.04721 0.06756 0.08208 0.09689 0.10288 0.11051 0.11859 0.12917 0.13286 0.13664 0.13926 0.15528 0.15813 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13228 0.85946 0.93358 0.91472 1.14752 0.98550 1.30995 0.39694 0.19856 0.48649 1.13254 0.85914 0.97865 0.85650 1.32552 1.04271 1.00121 0.43881 0.21444 0.36150 1.13256 0.85913 0.98149 0.85171 1.27757 1.11024 0.97879 0.39043 0.24680 0.35626 1.15921 0.83101 0.82995 0.74693 0.97150 1.01907 1.12183 0.09572 0.18811 0.48227 1.17431 0.81387 0.74587 0.51665 0.90395 0.89575 0.81635 -0.01712 -0.13031 0.24399 1.17446 0.81382 0.77198 0.33531 0.85285 0.85337 0.81592 -0.01821 -0.11580 0.19302 1.17441 0.81399 0.75703 0.56928 0.91698 0.95887 0.72595 -0.00331 0.17422 0.21162 1.17431 0.81412 0.74774 0.51999 0.89584 0.94177 0.80495 0.02304 0.14701 0.28038 1.17454 0.81398 0.78997 0.24600 0.88527 0.85494 0.74173 0.06932 0.05878 0.16226 1.17444 0.81419 0.74867 0.60857 0.93187 0.67510 0.96728 0.10736 0.02805 0.17565 1.17438 0.81416 0.75231 0.53373 0.92888 0.91968 0.76946 0.06805 0.04440 0.24141 1.17444 0.81410 0.75736 0.53913 0.93817 0.91588 0.74192 0.13458 -0.02123 0.23168 1.17421 0.81433 0.72397 0.70147 0.87340 0.91196 0.93700 0.13777 0.18729 0.22401 1.17460 0.81418 0.79684 0.23991 0.84150 0.89742 0.72033 0.08985 0.03824 0.15868 1.17420 0.81428 0.72551 0.72513 0.92828 0.88552 0.92215 0.23524 0.18164 0.20157 0.50697 0.20887 0.51662 0.23712 0.51407 0.26513 0.51406 0.26492 0.51475 0.24748 0.51526 0.25248 0.47528 0.13007 0.50638 0.26998 0.50812 0.26333 0.50812 0.26321 0.50546 0.26512 0.50481 0.26125 0.50537 0.23004 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 23 24 25 26 27 28 O O O N C C C C C C C C C C C H H H H H H H H H H H H H -0.364987 -0.211016 -0.184974 -0.445607 0.036680 0.323272 -0.299048 -0.349140 0.203213 -0.231167 -0.246459 -0.226028 -0.685401 0.228433 -0.793512 0.284158 0.246264 0.220796 0.221022 0.237777 0.232256 0.394651 0.223644 0.228554 0.228668 0.229426 0.233935 0.264593 0.00000 -1.55276922e+00 3.39593722e+00 4.73670745e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.9467 8.6316 1.2040 9.5672 -85.0861 -89.7749 -90.4743 15.0542 1.4822 -1.9412 3.3590 -1.3298 -2.0292 15.0542 1.4822 -1.9412 -71.4067 80.0331 28.9989 -53.2462 43.3328 20.0832 5.7405 6.7307 21.7991 -11.3680 -2761.1486 -1791.0030 -157.1298 176.9280 122.3086 95.5573 -106.4993 115.1285 -99.0499 -841.1951 -537.7609 -336.6257 -54.5933 58.8048 0.7536 0 -706.5182084 7.519E-9 2.128E-5 2.4973477,-0.988689,-1.5086587,11.1924408,1.1020125,-1.4432689 C01 [X(C11H13N1O3)] -1.5527692 3.3959372 0.4736707 @ -0.000002099 0.000037085 0.000034927 -0.000009118 -0.000021270 0.000007198 0.000002093 0.000034630 -0.000031174 0.000017465 -0.000014670 0.000020654 0.000090896 -0.000016209 0.000000918 -0.000035775 -0.000049830 -0.000013660 -0.000067725 0.000002288 0.000004358 0.000021800 0.000044793 0.000002336 -0.000027693 0.000028208 -0.000005034 0.000008422 -0.000010403 -0.000023532 0.000022370 -0.000001445 0.000000321 -0.000016645 -0.000019526 0.000001784 -0.000017786 -0.000001782 -0.000042873 -0.000024235 -0.000019822 0.000033017 -0.000025201 -0.000017561 0.000017257 0.000020263 -0.000006295 0.000004209 -0.000004568 -0.000015765 -0.000003644 0.000005417 0.000002333 -0.000003725 0.000008221 0.000000600 -0.000002204 0.000001628 -0.000004251 0.000010007 -0.000002145 -0.000003297 -0.000003261 0.000000749 0.000018948 -0.000000787 0.000006592 0.000004259 0.000005991 0.000003036 0.000007046 0.000008091 -0.000002320 0.000000470 0.000005916 -0.000004846 0.000021262 -0.000018014 0.000024306 0.000003009 -0.000009785 0.000006898 -0.000002803 0.000000707 194.12259999999992 AuxInfo=1/0/N:13,15,10,11,12,7,8,14,5,6,9,4,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1,14.1/rA:28OO1O1NC3C3C3C3C3CC3C3CC3CHHHHHHHHHHHHH/rB:;;;;s1s5;s5;s6;s2s4s5;s1;s7;s8s11;s10;s3s4;s14;s7;s8;s10;s10;s11;s12;s4;s13;s13;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000211525 EM64L-G09RevD.01 19-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C11H13NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 194.12259999999992 0 1 AuxInfo=1/0/N:13,15,10,11,12,7,8,14,5,6,9,4,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1,14.1/rA:28OO1O1NC3C3C3C3C3CC3C3CC3CHHHHHHHHHHHHH/rB:;;;;s1s5;s5;s6;s2s4s5;s1;s7;s8s11;s10;s3s4;s14;s7;s8;s10;s10;s11;s12;s4;s13;s13;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26666.inp" -scrdir="/scratch/" chk=000211525-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 000211525 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000161 0.000042 0.162529 0.030733 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.204411e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 964.2719904457 176 412 176 55 55 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 28 28 28 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 0 0 0 0 0 0 194.12259999999992 AuxInfo=1/0/N:13,15,10,11,12,7,8,14,5,6,9,4,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1,14.1/rA:28OO1O1NC3C3C3C3C3CC3C3CC3CHHHHHHHHHHHHH/rB:;;;;s1s5;s5;s6;s2s4s5;s1;s7;s8s11;s10;s3s4;s14;s7;s8;s10;s10;s11;s12;s4;s13;s13;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.264750 0.000000 5.000732 2.901864 0.000000 2.658385 2.355924 2.370606 0.000000 2.433860 2.421121 4.494760 2.481147 0.000000 1.413319 3.758991 5.319160 2.999791 1.431019 0.000000 3.719001 2.774688 5.423764 3.742251 1.419022 2.438042 0.000000 2.470326 4.893155 6.714353 4.413426 2.474117 1.416032 2.811749 0.000000 3.009470 1.259700 3.003962 1.411528 1.520822 2.645576 2.481034 3.918012 0.000000 1.480223 5.744838 6.275370 4.018502 3.795105 2.498437 4.936459 2.883997 4.489541 0.000000 4.244518 4.180867 6.794291 4.949308 2.473338 2.831515 1.407326 2.448230 3.808886 5.153914 0.000000 3.752299 5.058436 7.345342 5.213534 2.852754 2.448690 2.433230 1.410810 4.367321 4.294799 1.412560 0.000000 2.418810 6.376416 6.200611 4.260521 4.841200 3.757286 6.134843 4.380725 5.135901 1.526262 6.544676 5.787867 0.000000 3.877317 2.980645 1.253293 1.418122 3.851961 4.404070 5.012910 5.819953 2.541583 5.076826 6.292465 6.626541 4.947859 0.000000 4.098031 4.467541 2.451724 2.447263 4.874827 5.033206 6.184536 6.405452 3.820940 4.934052 7.345577 7.434300 4.348284 1.532437 0.000000 4.573874 2.338102 5.213478 3.981939 2.143045 3.414209 1.095206 3.906438 2.580158 5.890311 2.189167 3.438632 6.984212 5.060210 6.399821 0.000000 2.728712 5.882226 7.457119 5.098402 3.467853 2.186666 3.904728 1.093064 4.824164 2.535046 3.432523 2.165923 4.051702 6.457513 6.824654 4.999493 0.000000 2.116464 6.193101 6.904611 4.633703 4.121085 2.780897 5.113576 2.827813 4.968856 1.107781 5.151975 4.168223 2.188742 5.733623 5.634845 6.110299 2.296105 0.000000 2.116532 6.182565 6.901132 4.634643 4.112335 2.774294 5.102616 2.821054 4.961696 1.107713 5.140995 4.159213 2.188419 5.736751 5.652589 6.098719 2.293953 1.804736 0.000000 5.338654 4.798041 7.569465 5.894427 3.459644 3.925731 2.174514 3.441950 4.655090 6.223139 1.094230 2.181980 7.631302 7.186495 8.322782 2.531122 4.337279 6.175026 6.163516 0.000000 4.635467 6.124945 8.440122 6.289605 3.948256 3.436947 3.430879 2.168991 5.462469 4.924137 2.182362 1.095536 6.449062 7.705649 8.463953 4.355464 2.481114 4.666018 4.658016 2.522444 0.000000 1.771712 3.224309 3.257619 1.032759 2.533060 2.511253 3.937379 3.896101 2.066221 3.028516 4.941190 4.918211 3.237152 2.106198 2.522900 4.428979 4.409032 3.694793 3.701720 5.973743 5.941422 0.000000 3.387096 7.463139 7.271505 5.365240 5.819225 4.624973 7.051102 5.007140 6.215813 2.164248 7.317847 6.411058 1.104725 6.018722 5.307237 7.954210 4.459681 2.530469 2.531169 8.384408 6.934562 4.341390 0.000000 2.681790 6.234620 5.810213 4.054645 4.943442 4.028451 6.277723 4.807077 5.042600 2.180587 6.811757 6.175715 1.103723 4.582666 3.892527 7.048166 4.602543 3.108268 2.533301 7.896784 6.901463 3.102472 1.788348 0.000000 2.680728 6.243179 5.811733 4.051293 4.949574 4.032363 6.285750 4.811154 5.047825 2.180785 6.819681 6.181875 1.103739 4.576110 3.863903 7.057057 4.604245 2.534875 3.108156 7.905456 6.907295 3.091980 1.788219 1.794936 0.000000 3.835108 4.874433 3.190929 2.720123 4.938724 4.895918 6.292697 6.202987 4.085850 4.493359 7.357755 7.313591 3.794226 2.190209 1.106088 6.620607 6.519467 5.341807 5.065432 8.369739 8.301995 2.518228 4.703663 3.117523 3.544000 0.000000 3.934526 4.870844 3.155976 2.754837 4.982345 4.968395 6.322670 6.277231 4.107557 4.614028 7.397489 7.372199 3.940277 2.185076 1.106195 6.632946 6.606385 5.149191 5.485056 8.401618 8.363512 2.592303 4.846647 3.735256 3.221746 1.789956 0.000000 5.196296 5.109459 2.569750 3.375547 5.850824 6.106149 7.104247 7.489325 4.665716 5.999936 8.322825 8.485164 5.303826 2.154747 1.099414 7.210915 7.922801 6.699301 6.703037 9.266437 9.527379 3.596108 6.194556 4.786024 4.777939 1.796493 1.794908 0.000000 C11H13NO3 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 0 0 0 0 0 0 194.12259999999992 AuxInfo=1/0/N:13,15,10,11,12,7,8,14,5,6,9,4,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1,14.1/rA:28OO1O1NC3C3C3C3C3CC3C3CC3CHHHHHHHHHHHHH/rB:;;;;s1s5;s5;s6;s2s4s5;s1;s7;s8s11;s10;s3s4;s14;s7;s8;s10;s10;s11;s12;s4;s13;s13;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7390533 0.4639857 0.2866271 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= 6786 NPrTT= 34807 LenC2= 6248 LenP2D= 20839. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 6.65D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 172 173 173 173 173 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -706.149350227598 -705.847479642938 0.301870584660 -706.394551951555 -0.547072308616 -706.496985877394 -0.102433925839 -706.506737729761 -0.009751852366 -706.517491390125 -0.010753660365 -706.518194305756 -0.000702915631 -706.518244532202 -0.000050226446 -706.518252458213 -0.000007926011 -706.518227371556 0.000025086657 -706.518226825656 0.000000545900 -706.518227612147 -0.000000786491 -706.518227613672 -0.000000001525 -706.518227646304 -0.000000032632 -706.518227647557 -0.000000001253 -706.518227647629 -0.000000000072 -706.518227647641 -0.000000000012 -706.518227647626 0.000000000016 -706.518227648 18 7.031316503672e+02 -3.577749363875e+03 1.203827495414e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=124200142. IVT= 113938 IEndB= 113938 NGot= 402653184 MDV= 281225571 LenX= 281225571 LenY= 281194154 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= 15576 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 402652724 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=124094531. 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 7.65D-15 1.15D-09 XBig12= 3.45D+02 1.14D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 7.65D-15 1.15D-09 XBig12= 1.35D+02 2.77D+00. 84 vectors produced by pass 2 Test12= 7.65D-15 1.15D-09 XBig12= 3.98D-01 7.89D-02. 84 vectors produced by pass 3 Test12= 7.65D-15 1.15D-09 XBig12= 1.87D-04 1.35D-03. 59 vectors produced by pass 4 Test12= 7.65D-15 1.15D-09 XBig12= 3.63D-08 2.25D-05. 9 vectors produced by pass 5 Test12= 7.65D-15 1.15D-09 XBig12= 4.05D-12 2.85D-07. 2 vectors produced by pass 6 Test12= 7.65D-15 1.15D-09 XBig12= 7.04D-16 2.97D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 406 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 139.16 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 186.778 -5.212 162.330 0.162 0.341 68.362 321.105 14.048 324.616 0.783 1.226 106.111 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1305.700S 2017-11-19T15:21:01.000+01:00 -18.82543 -18.74064 -18.73940 -14.03101 -10.01289 -10.00994 -9.99410 -9.98620 -9.93413 -9.92902 -9.92754 -9.92054 -9.91844 -9.91695 -9.90511 -0.99702 -0.96241 -0.94074 -0.84393 -0.79590 -0.73377 -0.70713 -0.68477 -0.67737 -0.60825 -0.60418 -0.55778 -0.54851 -0.51170 -0.50995 -0.47096 -0.45855 -0.43859 -0.43232 -0.41410 -0.41048 -0.40198 -0.38450 -0.38190 -0.37472 -0.36694 -0.36200 -0.35475 -0.34818 -0.34363 -0.34001 -0.32708 -0.31163 -0.30493 -0.30028 -0.24316 -0.23589 -0.22146 -0.22011 -0.18831 -0.08960 -0.04645 -0.03535 0.01808 0.02020 0.04721 0.06756 0.08207 0.09687 0.10287 0.11050 0.11858 0.12917 0.13286 0.13662 0.13926 0.15527 0.15814 0.16020 0.16797 0.17587 0.18017 0.18995 0.19671 0.19752 0.22338 0.23293 0.23647 0.24186 0.24659 0.25669 0.26104 0.26834 0.27271 0.27818 0.28509 0.29842 0.31036 0.32672 0.33158 0.33973 0.35030 0.35444 0.35759 0.36499 0.37924 0.38151 0.38336 0.39312 0.40150 0.41016 0.42540 0.43877 0.45032 0.45571 0.47133 0.49544 0.52104 0.52426 0.55372 0.56408 0.57585 0.58313 0.59932 0.61541 0.62693 0.64934 0.66879 0.69790 0.75210 0.75680 0.77287 0.79277 0.81503 0.81980 0.82335 0.86103 0.87775 0.89605 0.91405 0.94213 0.95725 0.97709 0.98678 0.99336 1.00683 1.02404 1.04155 1.05433 1.05818 1.08804 1.11534 1.12012 1.15171 1.15662 1.19999 1.24225 1.26930 1.28754 1.30709 1.32702 1.37230 1.46494 1.65170 1.70745 1.76700 22.26530 22.40875 22.47331 22.49475 22.56036 22.58730 22.59731 22.61264 22.65316 22.67774 22.76418 31.49589 41.52726 41.53958 41.56150 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 23 24 25 26 27 28 O O O N C C C C C C C C C C C H H H H H H H H H H H H H -0.364972 -0.211013 -0.185012 -0.445650 0.036836 0.323171 -0.299055 -0.349224 0.203040 -0.231101 -0.246498 -0.226018 -0.685455 0.228567 -0.793524 0.284158 0.246347 0.220794 0.221020 0.237785 0.232277 0.394693 0.223651 0.228563 0.228674 0.229418 0.233933 0.264593 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 15 O O O N C C C C C C C C C C C -0.364972 -0.211013 -0.185012 -0.050956 0.036836 0.323171 -0.014897 -0.102877 0.203040 0.210713 -0.008712 0.006259 -0.004567 0.228567 -0.065580 0.00000 1.79934115e+00 3.30584269e+00 3.36401997e-02 1.86777571e+02 -5.21150946e+00 1.62330384e+02 1.61598796e-01 3.41028150e-01 6.83619976e+01 -50.1960 0.0006 0.0007 0.0008 3.7409 6.4948 9.8040 33.1773 53.0117 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -50.1924 32.9715 53.0076 74.0127 89.8660 98.6947 127.8150 151.5133 160.3116 245.9609 250.0514 263.5707 267.5707 342.9729 370.5691 381.1350 435.7297 505.5245 523.8227 534.2460 577.9599 603.5433 658.9812 683.0016 758.7744 769.5718 776.4793 822.9782 829.7067 851.5446 870.8678 898.3043 911.4877 967.6749 984.0154 1004.9716 1032.7196 1033.6243 1046.0929 1079.7513 1111.7196 1125.0937 1137.3207 1172.4011 1190.7517 1223.9107 1234.2012 1266.7491 1281.8158 1362.9837 1370.6232 1383.3743 1402.5824 1433.0745 1443.8491 1464.3224 1466.3974 1467.4700 1479.9429 1486.2584 1500.7475 1580.6689 1601.5467 1642.2674 1672.0562 2975.4451 2984.6741 2996.7756 3037.6463 3070.5568 3095.4506 3103.1958 3134.7289 3137.3374 3150.9292 3166.2492 3176.8338 3342.6449 1.0738 4.7346 5.4528 3.9125 3.8914 2.4056 2.6707 4.0520 4.9829 1.2987 7.9326 3.6042 4.6493 3.4432 7.7328 4.1536 3.5674 6.4605 3.6264 4.5284 2.8811 6.3599 5.9877 3.9565 2.0410 4.6930 1.9603 5.4775 1.1102 1.1349 1.4412 3.8700 3.1864 1.3514 2.4483 1.3384 1.7210 2.8447 2.4294 3.4945 2.2669 1.8760 1.4321 1.3172 2.2439 2.9388 3.0471 1.1375 1.6171 1.5678 1.2356 3.9355 1.2881 2.3425 1.1238 1.0457 1.9473 1.0424 1.1515 1.3056 1.5851 6.3368 5.9398 3.4803 6.2188 1.0558 1.0379 1.0363 1.1082 1.0981 1.0988 1.1020 1.0984 1.0863 1.0901 1.0945 1.0986 1.0808 0.0016 0.0030 0.0090 0.0126 0.0185 0.0138 0.0257 0.0548 0.0755 0.0463 0.2922 0.1475 0.1961 0.2386 0.6256 0.3555 0.3991 0.9727 0.5863 0.7615 0.5670 1.3650 1.5320 1.0874 0.6924 1.6376 0.6964 2.1858 0.4503 0.4849 0.6440 1.8400 1.5597 0.7456 1.3967 0.7964 1.0814 1.7907 1.5664 2.4004 1.6507 1.3991 1.0914 1.0667 1.8745 2.5937 2.7347 1.0755 1.5655 1.7160 1.3677 4.4374 1.4929 2.8344 1.3804 1.3211 2.4671 1.3225 1.4860 1.6992 2.1034 9.3283 8.9764 5.5303 10.2438 5.5072 5.4474 5.4833 6.0246 6.0998 6.2033 6.2526 6.3593 6.2995 6.3770 6.4645 6.5327 7.1151 1.3245 2.5985 1.3047 3.7962 1.6319 0.2276 3.6963 2.7104 0.7196 0.8364 2.2045 0.2470 2.1675 0.5716 3.5430 0.4669 0.9448 18.0973 5.3314 15.3920 0.4837 5.9529 2.5701 12.4686 58.2134 4.2263 32.9320 14.2753 2.5563 86.5770 0.9848 17.7888 21.2670 1.6565 13.2424 0.7959 11.7546 65.3469 25.1196 32.9595 9.8842 33.7723 4.8812 62.2192 80.8863 15.5894 411.6091 0.0060 54.7885 10.5750 47.3598 8.5193 33.2830 26.7782 161.3146 3.1906 130.3275 32.1856 37.5996 162.6435 328.9346 11.5621 106.6113 157.6812 165.6857 38.6924 7.8422 15.5085 21.0675 16.9439 30.1040 35.3272 13.1919 4.1521 3.4993 18.0432 19.5603 245.0469 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.01 0.00 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