Gaussian 09 GINC-KIMIK2023 CBGUSER 000227571 EM64L-G09RevD.01 7-Jan-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 187.56539999999995 0 1 AuxInfo=1/0/N:9,8,6,7,13,11,12,10,1,4,2,5,3/CRV:5.3,6.3,7.3,8.3,12.2,13.2/rA:26ClNN2NN2CCCCC3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s2s6;s6;s8;s2s3;s4s10;s1s5s11;s3s5;s6;s6;s7;s7;s8;s8;s2;s9;s9;s9;s4;s4;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18124.inp" -scrdir="/scratch/" chk=000227571.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000227571 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 35 14 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 14.0030740 14.0030740 14.0030740 14.0030740 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 3 2 2 2 2 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 (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 1 2 2 2 3 3 4 4 4 5 5 6 6 6 6 7 7 8 8 8 9 9 9 10 11 13 12 7 10 20 10 13 11 24 25 12 13 7 8 14 15 16 17 9 18 19 21 22 23 11 12 26 1.7237 1.487 1.3642 1.0216 1.3921 1.3544 1.442 1.0214 1.0214 1.3582 1.3699 1.5313 1.5347 1.1086 1.1099 1.1163 1.1169 1.5261 1.1086 1.1078 1.0961 1.0966 1.0962 1.4459 1.3987 1.1035 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 10 10 11 11 24 12 7 7 7 8 8 14 2 2 2 6 6 16 6 6 6 9 9 18 8 8 8 21 21 22 2 2 3 4 4 10 1 1 5 3 3 5 2 2 2 3 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 10 20 20 13 24 25 25 13 8 14 15 14 15 15 6 16 17 16 17 17 9 18 19 18 19 19 21 22 23 22 23 23 3 11 11 10 12 12 5 11 11 5 26 26 122.1059 118.6999 119.1777 117.757 110.0391 110.0575 107.0817 115.858 112.712 110.679 108.5311 110.1536 109.5292 104.9252 110.6386 109.3067 108.9784 111.339 110.6476 105.7915 111.5872 109.7916 110.2341 109.7653 109.7335 105.5534 111.8252 111.1022 111.7776 107.2594 107.3898 107.2339 118.6286 121.3537 120.0173 118.4746 125.4055 116.1199 117.4407 118.1729 124.3865 125.8613 117.3468 116.792 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D57 10 10 10 20 20 20 7 7 20 20 13 13 10 10 24 24 25 25 13 13 12 12 8 8 8 14 14 14 15 15 15 7 7 7 14 14 14 15 15 15 6 6 6 18 18 18 19 19 19 2 2 3 3 4 4 10 10 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 7 7 7 7 7 7 10 10 10 10 10 10 13 13 11 11 11 11 12 12 13 13 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 6 16 17 6 16 17 3 11 3 11 2 11 5 26 10 12 10 12 1 11 3 26 2 16 17 2 16 17 2 16 17 9 18 19 9 18 19 9 18 19 21 22 23 21 22 23 21 22 23 4 12 4 12 1 5 1 5 178.8109 -58.2356 56.941 -2.6807 120.2729 -124.5505 -0.7743 179.471 -179.2759 0.9694 -179.6375 0.1205 -0.0506 179.9696 120.3859 -59.7124 -121.8378 58.064 -179.9639 0.0034 -0.0126 179.9674 74.607 -47.1586 -164.5093 -49.2557 -171.0212 71.6281 -163.8927 74.3418 -43.0089 -179.6933 58.3761 -57.4956 -55.5408 -177.4714 66.6569 59.3745 -62.5561 -178.4278 60.4671 -179.7225 -59.9765 -177.5871 -57.7767 61.9693 -62.0181 57.7924 177.5383 -0.4643 179.6248 179.7843 -0.1265 0.1277 -179.8395 -179.9685 0.0644 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 137 156 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 26 26 26 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= 29231 LenC2= 5293 LenP2D= 17538. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 1.84D-03 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 Using GEDIIS/GDIIS optimizer. local minimum Step number 100 out of a maximum of 137 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00133 0.00198 0.00322 0.00384 0.00467 0.01322 0.01532 0.01708 0.01757 0.01975 0.02144 0.02232 0.02873 0.03388 0.03495 0.03578 0.04656 0.04826 0.04905 0.05315 0.05494 0.05554 0.05580 0.08282 0.08537 0.08915 0.11921 0.12070 0.12386 0.12994 0.13192 0.15667 0.16013 0.16043 0.16061 0.16311 0.16395 0.20266 0.21750 0.21854 0.22497 0.23254 0.24158 0.24859 0.25192 0.25525 0.27128 0.29172 0.30003 0.30451 0.31795 0.32194 0.32608 0.32665 0.32766 0.33002 0.33379 0.33678 0.34094 0.34118 0.34353 0.37322 0.39637 0.43198 0.44164 0.44199 0.44309 0.46839 0.48133 0.50530 0.51378 0.54863 RFO step: Lambda=-1.05454452D-07. 1 2 3 0.00163668 0.00000220 0.00000000 0.00000231 0.00000214 0.00000214 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 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 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 D57 3.49043 2.79031 2.61446 1.93317 2.58423 2.57446 2.64427 1.92921 1.92993 2.53789 2.57298 2.91244 2.92666 2.09504 2.09345 2.09948 2.08501 2.91786 2.09505 2.09913 2.09050 2.08813 2.09020 2.73783 2.66068 2.06461 2.12642 2.04365 2.03437 2.04423 2.06317 2.03616 2.03019 2.02640 1.99961 1.91104 1.87886 1.91530 1.89315 1.86043 1.94064 1.92532 1.87895 1.92500 1.93606 1.85558 1.96132 1.90382 1.93038 1.91547 1.89505 1.85478 1.93838 1.94604 1.93406 1.88263 1.87812 1.88194 2.08110 2.07659 2.12540 2.10670 2.18435 1.99144 2.05161 2.04852 2.18305 2.19247 2.04706 2.04355 2.97495 -1.16680 0.85093 -0.59702 1.54441 -2.72104 -0.02428 3.13252 -2.73765 0.41916 3.11417 -0.04307 -0.03026 3.12773 0.66970 -2.51427 -3.05922 0.03999 3.13403 -0.00756 0.05579 -3.10217 1.13510 -1.00652 -3.05770 -1.02500 3.11657 1.06539 -3.04093 1.10064 -0.95054 3.06334 0.93508 -1.09887 -1.06203 3.09290 1.05895 0.96409 -1.16418 3.08507 1.04089 3.14111 -1.04565 -3.12066 -1.02044 1.07598 -1.10013 1.00009 3.09651 0.02840 -3.07523 -3.09758 0.08197 -0.01657 3.12503 3.08511 -0.05648 -0.00002 0.00001 -0.00001 -0.00001 0.00003 0.00006 0.00000 -0.00001 -0.00002 0.00000 -0.00005 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00007 0.00001 0.00006 -0.00003 -0.00002 0.00000 -0.00002 0.00000 0.00000 -0.00002 0.00000 -0.00002 0.00001 0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00002 0.00002 -0.00004 -0.00004 0.00002 0.00002 -0.00002 -0.00002 0.00004 0.00000 -0.00003 0.00003 -0.00002 -0.00002 -0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00002 -0.00002 -0.00003 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00040 0.00002 -0.00020 0.00000 0.00012 0.00013 0.00028 0.00013 0.00002 0.00011 -0.00022 -0.00005 0.00008 -0.00003 -0.00001 -0.00004 0.00005 0.00006 0.00001 0.00002 0.00000 0.00001 -0.00001 0.00017 -0.00023 0.00001 0.00031 0.00017 -0.00010 -0.00002 -0.00072 -0.00019 -0.00075 -0.00008 0.00003 -0.00011 0.00009 0.00017 -0.00012 -0.00008 -0.00010 -0.00036 0.00024 0.00005 0.00009 0.00009 0.00007 0.00009 0.00001 0.00005 -0.00010 -0.00015 0.00003 -0.00004 0.00012 -0.00002 -0.00005 -0.00004 0.00005 0.00008 -0.00013 -0.00025 0.00018 0.00007 -0.00013 0.00004 0.00009 0.00011 -0.00028 0.00017 -0.00078 -0.00104 -0.00099 0.00028 0.00002 0.00007 -0.00031 -0.00074 -0.00143 -0.00187 -0.00026 0.00019 0.00019 0.00026 0.00296 0.00292 -0.00017 -0.00021 -0.00034 -0.00028 -0.00015 -0.00022 0.00012 0.00061 0.00042 -0.00004 0.00045 0.00026 0.00006 0.00055 0.00036 -0.00011 -0.00028 -0.00017 -0.00010 -0.00027 -0.00016 -0.00016 -0.00034 -0.00023 0.00029 0.00025 0.00025 0.00049 0.00045 0.00045 0.00029 0.00025 0.00025 -0.00012 -0.00009 -0.00057 -0.00054 0.00070 0.00064 0.00066 0.00060 0.00017 0.00000 -0.00006 -0.00001 -0.00007 0.00006 0.00003 0.00001 0.00003 0.00000 0.00002 -0.00001 -0.00007 -0.00003 0.00006 0.00000 -0.00004 -0.00005 0.00001 -0.00001 -0.00002 -0.00002 0.00000 -0.00002 -0.00007 0.00004 0.00033 0.00006 0.00028 0.00000 -0.00011 -0.00020 -0.00011 -0.00003 -0.00008 -0.00010 0.00010 -0.00001 0.00008 0.00002 -0.00004 0.00015 -0.00031 0.00003 0.00003 0.00014 -0.00007 -0.00001 0.00007 -0.00003 0.00002 0.00003 -0.00004 -0.00002 -0.00001 0.00004 0.00000 0.00004 0.00011 -0.00009 -0.00002 -0.00016 0.00012 0.00003 0.00000 -0.00001 0.00001 0.00000 -0.00010 0.00010 -0.00178 -0.00166 -0.00159 0.00003 0.00015 0.00022 0.00076 0.00085 -0.00099 -0.00090 -0.00028 -0.00037 0.00020 0.00012 0.00085 0.00047 0.00010 -0.00029 0.00015 -0.00015 0.00006 0.00013 -0.00019 -0.00038 -0.00058 -0.00004 -0.00023 -0.00043 -0.00007 -0.00026 -0.00046 -0.00085 -0.00075 -0.00082 -0.00104 -0.00095 -0.00102 -0.00097 -0.00088 -0.00095 -0.00046 -0.00046 -0.00043 -0.00055 -0.00054 -0.00051 -0.00051 -0.00051 -0.00048 -0.00014 0.00020 -0.00005 0.00029 0.00004 0.00035 -0.00032 -0.00002 -0.00023 0.00001 -0.00026 -0.00001 0.00006 0.00018 0.00031 0.00013 0.00005 0.00011 -0.00020 -0.00006 0.00001 -0.00006 0.00005 -0.00004 0.00001 0.00001 0.00002 0.00001 -0.00002 -0.00001 -0.00002 0.00015 -0.00030 0.00004 0.00065 0.00025 0.00019 -0.00002 -0.00084 -0.00039 -0.00086 -0.00011 -0.00005 -0.00021 0.00019 0.00016 -0.00004 -0.00005 -0.00014 -0.00021 -0.00007 0.00008 0.00012 0.00022 0.00000 0.00008 0.00008 0.00002 -0.00008 -0.00011 -0.00001 -0.00007 0.00011 0.00001 -0.00005 0.00000 0.00016 0.00000 -0.00015 -0.00041 0.00030 0.00010 -0.00013 0.00003 0.00010 0.00010 -0.00038 0.00027 -0.00256 -0.00270 -0.00258 0.00031 0.00018 0.00029 0.00046 0.00011 -0.00242 -0.00277 -0.00054 -0.00018 0.00039 0.00038 0.00381 0.00339 -0.00007 -0.00049 -0.00019 -0.00043 -0.00009 -0.00009 -0.00007 0.00024 -0.00017 -0.00008 0.00022 -0.00018 -0.00001 0.00029 -0.00011 -0.00095 -0.00104 -0.00099 -0.00114 -0.00122 -0.00118 -0.00113 -0.00122 -0.00118 -0.00018 -0.00021 -0.00018 -0.00006 -0.00009 -0.00006 -0.00022 -0.00026 -0.00023 -0.00026 0.00010 -0.00063 -0.00026 0.00075 0.00099 0.00034 0.00058 3.49020 2.79032 2.61420 1.93316 2.58429 2.57464 2.64458 1.92935 1.92998 2.53800 2.57278 2.91238 2.92667 2.09498 2.09350 2.09944 2.08503 2.91787 2.09507 2.09914 2.09048 2.08811 2.09018 2.73798 2.66038 2.06465 2.12707 2.04390 2.03457 2.04421 2.06233 2.03576 2.02933 2.02629 1.99956 1.91083 1.87904 1.91546 1.89311 1.86038 1.94050 1.92511 1.87888 1.92508 1.93618 1.85580 1.96132 1.90391 1.93046 1.91549 1.89498 1.85466 1.93837 1.94597 1.93417 1.88264 1.87807 1.88194 2.08126 2.07658 2.12524 2.10629 2.18465 1.99154 2.05148 2.04855 2.18315 2.19258 2.04668 2.04382 2.97239 -1.16950 0.84835 -0.59671 1.54459 -2.72074 -0.02383 3.13263 -2.74006 0.41639 3.11362 -0.04326 -0.02987 3.12811 0.67352 -2.51088 -3.05929 0.03950 3.13385 -0.00799 0.05570 -3.10226 1.13503 -1.00628 -3.05787 -1.02508 3.11680 1.06521 -3.04094 1.10094 -0.95065 3.06239 0.93404 -1.09986 -1.06317 3.09167 1.05777 0.96295 -1.16540 3.08389 1.04072 3.14091 -1.04583 -3.12072 -1.02053 1.07592 -1.10036 0.99983 3.09628 0.02814 -3.07513 -3.09821 0.08172 -0.01582 3.12602 3.08545 -0.05590 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000073 0.000017 0.005404 0.001636 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.147004e-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 1 2 2 2 3 3 4 4 4 5 5 6 6 6 6 7 7 8 8 8 9 9 9 10 11 13 12 7 10 20 10 13 11 24 25 12 13 7 8 14 15 16 17 9 18 19 21 22 23 11 12 26 1.8471 1.4766 1.3835 1.023 1.3675 1.3623 1.3993 1.0209 1.0213 1.343 1.3616 1.5412 1.5487 1.1086 1.1078 1.111 1.1033 1.5441 1.1087 1.1108 1.1062 1.105 1.1061 1.4488 1.408 1.0925 -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 = 0.0|-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|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 7 7 10 10 11 11 24 12 7 7 7 8 8 14 2 2 2 6 6 16 6 6 6 9 9 18 8 8 8 21 21 22 2 2 3 4 4 10 1 1 5 3 3 5 2 2 2 3 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 10 20 20 13 24 25 25 13 8 14 15 14 15 15 6 16 17 16 17 17 9 18 19 18 19 19 21 22 23 22 23 23 3 11 11 10 12 12 5 11 11 5 26 26 121.8348 117.0926 116.561 117.1259 118.211 116.6632 116.3214 116.1044 114.5692 109.4944 107.6506 109.7384 108.4693 106.5947 111.1907 110.3125 107.6557 110.2943 110.9279 106.3169 112.3751 109.0811 110.6027 109.7481 108.5786 106.271 111.061 111.4997 110.8137 107.8666 107.6086 107.8272 119.2383 118.9796 121.7762 120.7051 125.1542 114.1011 117.5488 117.3718 125.0794 125.6194 117.2878 117.0866 -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 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 10 20 20 20 7 7 20 20 13 13 10 10 24 24 25 25 13 13 12 12 8 8 8 14 14 14 15 15 15 7 7 7 14 14 14 15 15 15 6 6 6 18 18 18 19 19 19 2 2 3 3 4 4 10 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 7 7 7 7 7 7 10 10 10 10 10 10 13 13 11 11 11 11 12 12 13 13 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 6 16 17 6 16 17 3 11 3 11 2 11 5 26 10 12 10 12 1 11 3 26 2 16 17 2 16 17 2 16 17 9 18 19 9 18 19 9 18 19 21 22 23 21 22 23 21 22 23 4 12 4 12 1 5 1 170.452 -66.8529 48.7547 -34.2068 88.4884 -155.904 -1.3913 179.4801 -156.8556 24.0158 178.4287 -2.468 -1.7336 179.206 38.3712 -144.0572 -175.2803 2.2913 179.5668 -0.4332 3.1967 -177.7411 65.0363 -57.6693 -175.1933 -58.7281 178.5663 61.0424 -174.2322 63.0622 -54.4618 175.5164 53.5759 -62.9604 -60.8497 177.2099 60.6736 55.238 -66.7024 176.7612 59.6387 179.9726 -59.9114 -178.8007 -58.4669 61.6491 -63.0331 57.3007 177.4167 1.6273 -176.1978 -177.4782 4.6967 -0.9491 179.0509 176.7636 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 187.56539999999995 AuxInfo=1/0/N:9,8,6,7,13,11,12,10,1,4,2,5,3/CRV:5.3,6.3,7.3,8.3,12.2,13.2/rA:26ClNN2NN2CCCCC3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s2s6;s6;s8;s2s3;s4s10;s1s5s11;s3s5;s6;s6;s7;s7;s8;s8;s2;s9;s9;s9;s4;s4;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.134204 0.000000 4.482072 2.370473 0.000000 3.067302 2.845065 3.758087 0.000000 2.640795 4.171762 2.425854 3.778837 0.000000 7.603467 2.482147 4.330253 5.037324 6.520929 0.000000 6.483205 1.486967 2.821863 4.330787 5.099868 1.531289 0.000000 7.980835 3.147470 5.091008 5.293310 7.128052 1.534748 2.552464 0.000000 9.263380 4.498096 6.561493 6.403935 8.581928 2.531371 3.903879 1.526089 0.000000 4.007053 1.364249 1.392130 2.481513 2.807889 3.777906 2.495713 4.411791 5.819650 0.000000 2.684038 2.450373 2.458125 1.442000 2.438605 4.921589 3.830288 5.379828 6.697083 1.445853 0.000000 1.723731 3.679873 2.758505 2.524402 1.358218 6.155990 4.908008 6.651764 8.024572 2.413990 1.398662 0.000000 3.897962 3.592317 1.354395 4.187707 1.369875 5.681564 4.176256 6.393873 7.877257 2.351307 2.746726 2.311769 0.000000 7.560168 2.667451 4.735429 4.837511 6.747541 1.108572 2.184649 2.181002 2.750792 3.983520 4.937721 6.235550 6.045518 0.000000 8.535298 3.414244 4.917302 6.081339 7.237528 1.109941 2.158048 2.174012 2.771812 4.609375 5.856532 7.017176 6.261774 1.759183 0.000000 6.708466 2.134184 2.782145 4.826207 5.099178 2.198849 1.116280 2.735818 4.183702 2.797441 4.163642 5.084597 4.063948 3.116271 2.615948 0.000000 6.699269 2.130439 2.750059 4.833976 5.074583 2.190546 1.116904 3.505328 4.707257 2.784134 4.157665 5.070377 4.031692 2.617514 2.404174 1.781052 0.000000 8.284741 3.575044 5.115130 5.835036 7.206768 2.176370 2.791936 1.108579 2.168436 4.668868 5.729829 6.885116 6.374531 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2.54562 -2.10888 0.04066 -1.61565 -0.50391 -1.23268 -0.60115 0.35473 0.55971 -0.00013 -0.01078 -0.02396 -0.15966 -0.16189 -0.01526 -0.00792 0.02162 0.00963 0.00885 -0.00733 0.04890 -0.04414 -0.03597 -0.08985 -0.04012 -0.03415 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 0.74382 1.22403 0.97449 1.00980 1.09192 0.90493 1.79322 1.79399 1.80156 0.22756 0.22748 0.22762 0.80814 0.81764 0.90602 0.73396 0.73809 0.95373 1.15911 0.83117 0.82154 0.72125 0.95441 0.99262 1.17185 0.09440 0.15589 0.45866 1.15971 0.83037 0.88289 0.73875 1.03807 1.02266 0.87956 0.06343 0.13888 0.30983 1.15934 0.83100 0.83980 0.78742 1.21195 0.90737 0.95994 0.54584 0.17052 0.18956 1.15974 0.83035 0.88619 0.72689 1.13412 0.91670 0.88448 0.24687 -0.09930 0.29339 1.17427 0.81421 0.72262 0.63132 0.87483 0.90439 0.88917 0.09789 0.17867 0.13744 1.17433 0.81425 0.73283 0.63068 0.82086 0.84581 0.95662 0.04591 0.08780 0.21487 1.17428 0.81431 0.72604 0.58956 0.87791 0.90265 0.88136 0.09013 0.15494 0.13611 1.17422 0.81435 0.72624 0.67481 0.88095 0.91710 0.92262 0.14397 0.21213 0.22686 1.17442 0.81410 0.77709 0.26480 0.87974 0.89077 0.77578 -0.00841 0.02127 0.18513 1.17426 0.81411 0.74702 0.32910 0.89937 0.83406 0.86680 -0.04257 0.05401 0.24579 1.17436 0.81400 0.75850 0.58626 0.88053 0.87141 0.82943 0.12216 0.00109 0.24238 1.17448 0.81425 0.78401 0.47911 0.85185 0.94986 0.74921 0.20142 0.15053 0.20522 0.51227 0.28451 0.51137 0.27829 0.50801 0.26636 0.50892 0.25355 0.51348 0.27953 0.51516 0.28706 0.48506 0.17544 0.51463 0.27256 0.51452 0.26226 0.51435 0.27180 0.49909 0.20258 0.49910 0.20302 0.51073 0.24509 -4.0684 2.3111 0.4564 4.7012 -93.3557 -80.2391 -83.9358 4.6827 0.5393 0.9483 -7.5122 5.6044 1.9078 4.6827 0.5393 0.9483 -123.1743 -26.0829 -16.9081 1.6137 -9.7822 -4.2193 -11.8379 -7.7599 -5.0541 2.8958 -4868.1995 -803.7669 -187.4681 -41.0094 -115.3404 -90.5420 -9.6565 -114.7628 -11.1280 -874.2775 -793.5661 -165.0245 -3.7050 -40.0832 -28.4282 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 0 187.56539999999995 AuxInfo=1/0/N:9,8,6,7,13,11,12,10,1,4,2,5,3/CRV:5.3,6.3,7.3,8.3,12.2,13.2/rA:26ClNN2NN2CCCCC3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s2s6;s6;s8;s2s3;s4s10;s1s5s11;s3s5;s6;s6;s7;s7;s8;s8;s2;s9;s9;s9;s4;s4;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.227728 0.000000 4.595289 2.373279 0.000000 3.102872 2.833825 3.729322 0.000000 2.740401 4.164151 2.422899 3.734207 0.000000 7.699069 2.490130 4.338359 5.035898 6.520775 0.000000 6.577556 1.476568 2.831131 4.309306 5.096657 1.541198 0.000000 8.003017 3.103995 5.205340 5.170025 7.177924 1.548720 2.599754 0.000000 9.371811 4.535550 6.678926 6.411335 8.669088 2.569683 3.963222 1.544063 0.000000 4.109334 1.383512 1.367517 2.475349 2.781240 3.796617 2.499891 4.446014 5.908085 0.000000 2.790216 2.440368 2.460849 1.399287 2.441195 4.913438 3.816254 5.328401 6.729505 1.448796 0.000000 1.847055 3.671327 2.748441 2.491812 1.342991 6.152071 4.895868 6.636539 8.078784 2.397359 1.407969 0.000000 4.000109 3.599069 1.362345 4.151000 1.361563 5.696672 4.192800 6.515887 8.006521 2.329156 2.752183 2.294918 0.000000 7.701234 2.733389 4.670453 4.939505 6.714808 1.108648 2.178255 2.188008 2.825024 4.005981 4.966425 6.247074 5.984702 0.000000 8.642240 3.422556 4.907711 6.093019 7.230172 1.107805 2.153578 2.170901 2.760307 4.619361 5.853679 7.013017 6.261563 1.777037 0.000000 6.847795 2.133894 2.924707 4.822722 5.190598 2.190291 1.110996 2.847317 4.255464 2.867542 4.205983 5.138137 4.208590 3.103122 2.514394 0.000000 6.755741 2.094243 2.632973 4.778800 4.989052 2.192589 1.103342 3.548422 4.755605 2.704444 4.088394 4.994389 3.936079 2.534887 2.463762 1.772134 0.000000 8.173024 3.418300 5.221462 5.548694 7.201648 2.179505 2.798387 1.108655 2.184045 4.617072 5.562217 6.767653 6.489662 3.097507 2.539305 2.592159 3.794603 0.000000 7.273916 2.831363 5.105458 4.343149 6.796234 2.200720 2.894691 1.110814 2.170475 4.112401 4.726379 6.079922 6.332811 2.542022 3.100545 3.246117 3.910859 1.775701 0.000000 5.271696 1.022989 3.250197 2.495434 4.705185 2.641509 2.145374 2.752520 4.129380 2.055805 2.605993 3.966106 4.361391 2.828635 3.704744 2.699108 2.977956 3.144578 2.148385 0.000000 9.436586 4.729580 6.958962 6.393754 8.880231 2.833529 4.299536 2.198991 1.106243 6.104908 6.829833 8.214930 8.276223 2.638021 3.109955 4.831319 4.972551 3.110185 2.541248 4.304139 0.000000 9.756721 5.208434 7.386625 6.792370 9.249660 3.535127 4.792696 2.203576 1.104989 6.541372 7.235796 8.583867 8.674776 3.836436 3.782819 4.958782 5.683931 2.534358 2.509903 4.646483 1.787410 0.000000 10.159399 5.117093 7.061889 7.278332 9.210815 2.831819 4.251072 2.195742 1.106088 6.471250 7.447002 8.751265 8.414461 3.195356 2.566606 4.429871 4.901805 2.545005 3.098604 4.888602 1.785361 1.786836 0.000000 4.009153 2.657176 4.059835 1.020896 4.480059 4.517812 4.054610 4.671858 5.776326 2.734413 2.085862 3.325851 4.703339 4.247763 5.596903 4.748116 4.533974 5.231924 3.832843 2.198688 5.623988 6.201927 6.668977 0.000000 2.612535 3.850669 4.526051 1.021274 4.018525 6.032205 5.326563 6.078475 7.265191 3.375956 2.069678 2.679209 4.713347 5.903149 7.099657 5.802455 5.781815 6.442097 5.180809 3.470060 7.215253 7.564102 8.178918 1.734887 0.000000 4.838202 4.470407 2.101046 5.242932 2.098140 6.328114 4.802176 7.239784 8.715561 3.312292 3.844300 3.278305 1.092543 6.668392 6.743788 4.698324 4.386080 7.141151 7.177450 5.306110 9.027084 9.422537 9.016654 5.774667 5.789054 0.000000 1.5263973 0.2839145 0.2438005 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= 157 157 157 157 157 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 29231 LenC2= 5280 LenP2D= 17517. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 2.00D-03 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 158 158 158 158 158 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -990.666921276618 -990.685668037416 -0.018746760798 -990.886208305600 -0.200540268184 -990.895834041041 -0.009625735440 -990.919429195185 -0.023595154145 -990.921513436815 -0.002084241630 -990.921628456399 -0.000115019583 -990.921642809174 -0.000014352775 -990.921649656448 -0.000006847274 -990.921547243886 0.000102412562 -990.921547219362 0.000000024524 -990.921547340952 -0.000000121590 -990.921547449950 -0.000000108998 -990.921547465176 -0.000000015226 -990.921547466372 -0.000000001196 -990.921547466400 -0.000000000028 -990.921547466429 -0.000000000029 -990.921547466411 0.000000000018 -990.921547466 18 9.873074029959e+02 -4.049758936662e+03 1.210996284996e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884453. IVT= 101258 IEndB= 101258 NGot= 939524096 MDV= 847885624 LenX= 847885624 LenY= 847858287 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.60061541e+00 9.09262500e-01 1.79543563e-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 17 7 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.034877814 0.031150827 0.001801757 -0.005317923 -0.010356068 -0.002263975 -0.008151754 0.000507548 0.000478375 0.001332472 -0.002936785 -0.000392312 0.001513378 -0.006238105 -0.000852325 -0.000940262 -0.004860931 0.000361111 0.009075405 -0.006298451 0.005177080 0.000980053 0.000971990 -0.002420131 -0.003881768 0.003961143 -0.004077085 0.009513154 -0.004620895 -0.001025125 -0.013439294 -0.005236603 0.000090711 -0.025670814 -0.034480772 -0.002935226 0.001550498 0.007484700 0.000855480 0.001827649 0.001124053 0.000445970 0.000814509 0.000527286 -0.002187663 -0.001054098 0.002876380 0.004592932 0.000545768 0.004734826 -0.004092691 0.000341877 -0.001038760 0.001016411 0.000560325 0.000890470 0.000276476 0.006085990 0.002635846 0.000154621 0.000861265 0.003933275 0.005472095 -0.002448658 0.003193318 -0.004586441 -0.003509541 -0.005462337 0.001432005 -0.001506723 0.004584587 0.009615687 -0.002217628 0.006823572 -0.007834081 -0.001741697 0.006129885 0.000896344 0.034877814 0.008351969 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -990.935051321757 -990.935086023103 -0.000034701345 -990.935085916751 0.000000106352 -990.935086181830 -0.000000265079 -990.935086222489 -0.000000040659 -990.935086229110 -0.000000006620 -990.935086229426 -0.000000000316 -990.935086229477 -0.000000000052 -990.935086229480 -0.000000000003 -990.935086229 9 9.870761676000e+02 -4.039168589372e+03 1.205745816399e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884453. IVT= 101258 IEndB= 101258 NGot= 939524096 MDV= 847885624 LenX= 847885624 LenY= 847858287 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= 13530 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 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 -100.702631 -14.032521 -14.029123 -14.006167 -14.001776 -9.991554 -9.991057 -9.973337 -9.960288 -9.936620 -9.909694 -9.908142 -9.894707 -9.181504 -7.006866 -6.993735 -6.993551 -0.924938 -0.875874 -0.856354 -0.811831 -0.761733 -0.731979 -0.698222 -0.663405 -0.604241 -0.594996 -0.568575 -0.535243 -0.517835 -0.495209 -0.476694 -0.456424 -0.437626 -0.418049 -0.407961 -0.402047 -0.390163 -0.377767 -0.370384 -0.352179 -0.338771 -0.318067 -0.312924 -0.307787 -0.298932 -0.296466 -0.274155 -0.267796 -0.251037 -0.230698 -0.207691 -0.183824 -0.054321 -0.048127 -0.020145 0.028017 0.070263 0.077282 0.083018 0.088478 0.108190 0.113217 0.123855 0.134714 0.141671 0.149978 0.153847 0.161025 0.171427 0.177988 0.188098 0.194212 0.195104 0.208903 0.214038 0.225421 0.240163 0.245416 0.261467 0.262294 0.263786 0.277301 0.284456 0.288185 0.298093 0.304538 0.322901 0.327546 0.329858 0.340570 0.354550 0.373230 0.383633 0.402292 0.408858 0.416298 0.420024 0.425362 0.429317 0.451234 0.473271 0.494154 0.499645 0.524529 0.560455 0.564228 0.575788 0.581095 0.606618 0.623292 0.658669 0.673747 0.682322 0.707528 0.719504 0.728573 0.751465 0.773970 0.796784 0.821180 0.846329 0.869872 0.898659 0.905678 0.932786 0.942074 0.961129 0.988944 1.006620 1.043123 1.053552 1.070765 1.082278 1.097725 1.106879 1.112865 1.127163 1.185520 1.216582 1.233562 1.256406 1.364190 1.401357 1.420032 1.465770 1.541687 5.878424 5.913087 5.916006 8.816351 22.315755 22.473058 22.489441 22.553748 22.579129 22.630661 22.652572 22.672940 31.470344 31.489820 31.514360 31.558369 217.717468 137.016883 22.045899 22.047312 22.045497 22.045607 15.956051 15.956196 15.955281 15.956215 15.958873 15.959135 15.957661 15.957692 21.398274 20.479751 20.497489 20.497278 1.795354 1.905011 1.930316 2.134280 2.732665 1.466173 1.849557 1.564372 1.690021 1.659782 1.673310 1.346140 1.399015 1.567675 1.684196 1.384422 1.302507 1.361824 1.186893 1.258412 1.097286 1.218345 1.860586 1.261112 1.138087 1.389514 1.380322 1.347422 1.199641 1.203403 2.386259 2.002937 1.985512 1.784464 1.948113 1.712063 1.865369 1.834156 2.824796 1.442385 1.319472 1.111774 1.936384 1.171195 1.377781 1.252013 1.169037 1.323423 1.276840 1.395862 1.010294 1.334952 1.811043 1.159295 1.899590 1.321371 1.199584 1.735790 1.243007 1.491148 1.461634 1.155950 1.685837 1.465268 1.230161 1.646292 1.469509 1.370475 1.656470 1.549639 1.598187 1.568591 1.546272 1.640554 1.800385 1.596115 1.614241 2.309093 2.297858 2.627459 2.367523 2.472359 2.164173 2.304386 2.250794 2.714799 2.176729 2.500434 3.009328 2.332535 2.350006 2.242937 2.265188 2.692407 2.537737 2.291151 2.486827 2.704602 2.412175 2.465263 2.808671 2.486411 2.629692 2.729287 2.988843 2.786552 2.744836 2.839551 2.846527 2.806839 2.957916 3.016165 2.837726 2.662768 2.706946 2.763342 2.625018 2.614596 2.882992 3.370374 2.688568 2.742678 2.594531 2.864231 2.798703 3.519450 3.817423 3.208535 3.643773 4.086126 16.518466 16.578345 16.516618 34.859939 57.409220 57.398430 57.414419 57.402861 57.405703 57.388479 57.372605 57.389103 80.071950 80.070445 80.071237 80.070969 561.928494 9.870761676000D+02 PT12733.900S Sun Jan 7 18:34:51 2018 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 Cl N N N N C C C C C C C C H H H H H H H H H H H H H 0.022005 -0.360882 -0.064141 -0.602739 0.020561 -0.424818 -0.323981 -0.347289 -0.693272 0.225309 0.078052 -0.280127 -0.359954 0.203228 0.210340 0.225624 0.237527 0.206993 0.197785 0.339502 0.212811 0.223223 0.213850 0.298331 0.297880 0.244184 0.00000 -9.99155 -9.99106 -9.97334 -9.96029 -9.93662 -9.90969 -9.90814 -9.89471 -9.18150 -7.00687 -6.99373 -6.99355 -0.92494 -0.87587 -0.85635 -0.81183 -0.76173 -0.73198 -0.69822 -0.66340 -0.60424 -0.59500 -0.56857 -0.53524 -0.51784 -0.49521 -0.47669 -0.45642 -0.43763 -0.41805 -0.40796 -0.40205 -0.39016 -0.37777 -0.37038 -0.35218 -0.33877 -0.31807 -0.31292 -0.30779 -0.29893 -0.29647 -0.27415 -0.26780 -0.25104 -0.23070 -0.20769 -0.18382 -0.05432 -0.04813 -0.02015 0.02802 0.07026 0.07728 0.08302 0.08848 0.10819 0.11322 0.12386 0.13471 0.14167 0.14998 0.15385 0.16102 0.17143 0.17799 0.18810 0.19421 0.19510 0.20890 0.21404 0.22542 0.24016 0.24542 0.26147 0.26229 0.26379 0.27730 0.28446 0.28819 0.29809 0.30454 0.32290 0.32755 0.32986 0.34057 0.35455 0.37323 0.38363 0.40229 0.40886 0.41630 0.42002 0.42536 0.42932 0.45123 0.47327 0.49415 0.49965 0.52453 0.56045 0.56423 0.57579 0.58110 0.60662 0.62329 0.65867 0.67375 0.68232 0.70753 0.71950 0.72857 0.75146 0.77397 0.79678 0.82118 0.84633 0.86987 0.89866 0.90568 0.93279 0.94207 0.96113 0.98894 1.00662 1.04312 1.05355 1.07076 1.08228 1.09772 1.10688 1.11287 1.12716 1.18552 1.21658 1.23356 1.25641 1.36419 1.40136 1.42003 1.46577 1.54169 5.87842 5.91309 5.91601 8.81635 22.31576 22.47306 22.48944 22.55375 22.57913 22.63066 22.65257 22.67294 31.47034 31.48982 31.51436 31.55837 217.71747 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 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1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 0.74384 1.22401 0.97479 1.01016 1.08962 0.91844 1.79249 1.79270 1.80207 0.22820 0.22811 0.22798 0.79108 0.79446 0.90807 0.78503 0.76645 0.98074 1.15913 0.83115 0.82009 0.73203 0.94934 0.98617 1.17652 0.09897 0.17068 0.46769 1.15971 0.83036 0.88387 0.73524 1.03572 1.03042 0.87742 0.06269 0.12949 0.31119 1.15910 0.83131 0.81733 0.76773 1.02964 0.94404 1.16265 0.26102 0.19234 0.48879 1.15971 0.83039 0.88637 0.71991 1.13638 0.92975 0.87873 0.23997 -0.12029 0.29259 1.17429 0.81422 0.72276 0.62755 0.87189 0.89668 0.89164 0.08568 0.15253 0.14838 1.17432 0.81426 0.73314 0.63254 0.82242 0.84935 0.96001 0.05052 0.09310 0.21846 1.17431 0.81432 0.72520 0.60334 0.86775 0.89204 0.88964 0.08438 0.13678 0.15518 1.17426 0.81437 0.72470 0.68758 0.86758 0.91595 0.91772 0.13749 0.22037 0.22152 1.17435 0.81419 0.77328 0.24150 0.86451 0.89487 0.80980 -0.00950 0.04183 0.20436 1.17429 0.81410 0.75684 0.29414 0.91204 0.84129 0.84601 -0.12917 0.01943 0.20435 1.17436 0.81415 0.74318 0.60987 0.83393 0.85040 0.86249 0.11465 0.02201 0.25163 1.17442 0.81430 0.77932 0.47034 0.84333 0.95040 0.77750 0.19669 0.15500 0.21444 0.51171 0.28293 0.51158 0.29004 0.51160 0.26879 0.51180 0.23913 0.51311 0.27850 0.51670 0.30945 0.49552 0.20331 0.51046 0.27838 0.51087 0.26839 0.51025 0.27694 0.49411 0.20356 0.48711 0.19580 0.51506 0.23822 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 Cl N N N N C C C C C C C C H H H H H H H H H H H H H -0.058246 -0.391774 -0.056102 -0.653943 0.046503 -0.385616 -0.348116 -0.342923 -0.681549 0.190825 0.266688 -0.276672 -0.375738 0.205356 0.198372 0.219606 0.249067 0.208390 0.173844 0.301174 0.211156 0.220736 0.212817 0.302330 0.317093 0.246721 0.00000 -2.21737157e+00 1.01301951e+00 2.19849257e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.6360 2.5748 0.5588 6.2215 -96.4949 -79.4712 -86.2748 1.1022 0.9023 2.2982 -9.0812 7.9424 1.1388 1.1022 0.9023 2.2982 -145.4498 -21.9967 -11.6227 -9.2913 -16.4849 -5.9818 -19.3483 -12.5560 3.4348 0.5315 -4982.3792 -823.5343 -160.8937 -59.3164 -68.4436 -93.8723 36.1738 -80.0692 22.6115 -898.9445 -812.7989 -178.8253 1.2222 -24.0183 -35.8768 0 -990.9350862 6.633E-9 3.567E-5 -6.7516865,5.9050154,0.8466711,0.8194552,0.6708386,1.7086311 C01 [X(C8H13Cl1N4)] -2.2173716 1.0130195 0.2198493 @ -0.000009612 -0.000021900 0.000003715 0.000037758 -0.000052766 -0.000108244 -0.000032439 -0.000025686 0.000015973 -0.000020719 0.000009529 -0.000080461 -0.000015911 -0.000036291 -0.000013668 -0.000001898 0.000025806 0.000008589 -0.000044511 -0.000030256 0.000031483 0.000002402 -0.000010616 0.000007412 -0.000004181 0.000013120 -0.000008352 -0.000082654 0.000055980 0.000042764 0.000142471 -0.000006261 0.000019121 -0.000089764 -0.000003794 0.000018259 0.000122505 0.000049517 -0.000004024 0.000018363 -0.000012752 -0.000002300 -0.000018324 0.000011824 0.000003119 0.000001341 0.000031778 0.000000975 0.000004215 0.000014476 0.000006726 0.000008612 0.000011769 -0.000012979 -0.000004502 0.000005246 -0.000012033 -0.000005123 0.000005532 0.000038588 0.000000837 0.000002877 -0.000003762 0.000007431 0.000003575 -0.000000832 -0.000000654 0.000014304 0.000003159 0.000025655 -0.000010102 0.000013342 -0.000009225 -0.000018026 0.000027416 -0.000032074 -0.000026884 0.000006014 187.56539999999995 AuxInfo=1/0/N:9,8,6,7,13,11,12,10,1,4,2,5,3/CRV:5.3,6.3,7.3,8.3,12.2,13.2/rA:26ClNN2NN2CCCCC3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s2s6;s6;s8;s2s3;s4s10;s1s5s11;s3s5;s6;s6;s7;s7;s8;s8;s2;s9;s9;s9;s4;s4;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000227571 EM64L-G09RevD.01 7-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C8H13ClN4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 187.56539999999995 0 1 AuxInfo=1/0/N:9,8,6,7,13,11,12,10,1,4,2,5,3/CRV:5.3,6.3,7.3,8.3,12.2,13.2/rA:26ClNN2NN2CCCCC3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s2s6;s6;s8;s2s3;s4s10;s1s5s11;s3s5;s6;s6;s7;s7;s8;s8;s2;s9;s9;s9;s4;s4;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29951.inp" -scrdir="/scratch/" chk=000227571-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 000227571 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 35 14 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 14.0030740 14.0030740 14.0030740 14.0030740 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 3 2 2 2 2 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 (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| 0.000244 0.000057 0.058950 0.019019 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.785221e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 855.4114787028 164 376 164 53 53 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 26 26 26 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 0 187.56539999999995 AuxInfo=1/0/N:9,8,6,7,13,11,12,10,1,4,2,5,3/CRV:5.3,6.3,7.3,8.3,12.2,13.2/rA:26ClNN2NN2CCCCC3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s2s6;s6;s8;s2s3;s4s10;s1s5s11;s3s5;s6;s6;s7;s7;s8;s8;s2;s9;s9;s9;s4;s4;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.227729 0.000000 4.595290 2.373279 0.000000 3.102872 2.833825 3.729322 0.000000 2.740401 4.164151 2.422899 3.734206 0.000000 7.699070 2.490130 4.338359 5.035898 6.520775 0.000000 6.577556 1.476569 2.831131 4.309306 5.096657 1.541198 0.000000 8.003017 3.103994 5.205339 5.170024 7.177924 1.548720 2.599753 0.000000 9.371811 4.535550 6.678927 6.411335 8.669088 2.569683 3.963223 1.544064 0.000000 4.109335 1.383512 1.367517 2.475349 2.781240 3.796618 2.499891 4.446013 5.908085 0.000000 2.790216 2.440368 2.460849 1.399287 2.441195 4.913438 3.816254 5.328400 6.729505 1.448796 0.000000 1.847055 3.671328 2.748442 2.491812 1.342991 6.152072 4.895869 6.636539 8.078784 2.397359 1.407970 0.000000 4.000110 3.599069 1.362344 4.151001 1.361564 5.696672 4.192800 6.515887 8.006521 2.329157 2.752183 2.294919 0.000000 7.701234 2.733389 4.670453 4.939505 6.714808 1.108649 2.178255 2.188007 2.825024 4.005980 4.966424 6.247074 5.984701 0.000000 8.642240 3.422557 4.907711 6.093019 7.230172 1.107805 2.153578 2.170901 2.760307 4.619361 5.853679 7.013018 6.261563 1.777037 0.000000 6.847795 2.133895 2.924707 4.822721 5.190598 2.190292 1.110996 2.847317 4.255465 2.867542 4.205983 5.138138 4.208590 3.103122 2.514395 0.000000 6.755741 2.094243 2.632973 4.778799 4.989052 2.192589 1.103343 3.548422 4.755606 2.704444 4.088393 4.994389 3.936078 2.534887 2.463763 1.772135 0.000000 8.173024 3.418300 5.221462 5.548693 7.201647 2.179505 2.798387 1.108655 2.184046 4.617071 5.562217 6.767654 6.489662 3.097507 2.539305 2.592159 3.794604 0.000000 7.273916 2.831363 5.105458 4.343149 6.796234 2.200720 2.894691 1.110813 2.170475 4.112401 4.726379 6.079922 6.332811 2.542022 3.100545 3.246118 3.910859 1.775701 0.000000 5.271696 1.022990 3.250198 2.495434 4.705184 2.641510 2.145374 2.752519 4.129380 2.055805 2.605993 3.966107 4.361391 2.828635 3.704744 2.699108 2.977956 3.144578 2.148385 0.000000 9.436586 4.729580 6.958962 6.393754 8.880231 2.833529 4.299536 2.198991 1.106243 6.104908 6.829833 8.214931 8.276223 2.638021 3.109955 4.831320 4.972551 3.110185 2.541248 4.304139 0.000000 9.756721 5.208433 7.386624 6.792369 9.249659 3.535126 4.792695 2.203575 1.104988 6.541371 7.235795 8.583867 8.674775 3.836435 3.782818 4.958781 5.683930 2.534357 2.509902 4.646483 1.787410 0.000000 10.159399 5.117092 7.061889 7.278332 9.210814 2.831818 4.251072 2.195742 1.106088 6.471249 7.447001 8.751265 8.414460 3.195356 2.566606 4.429871 4.901805 2.545005 3.098603 4.888602 1.785361 1.786836 0.000000 4.009153 2.657176 4.059836 1.020896 4.480059 4.517813 4.054611 4.671857 5.776326 2.734413 2.085862 3.325851 4.703340 4.247763 5.596904 4.748116 4.533974 5.231925 3.832843 2.198688 5.623989 6.201926 6.668977 0.000000 2.612535 3.850669 4.526051 1.021274 4.018525 6.032205 5.326563 6.078474 7.265191 3.375957 2.069679 2.679209 4.713347 5.903148 7.099658 5.802455 5.781815 6.442097 5.180809 3.470060 7.215254 7.564101 8.178918 1.734887 0.000000 4.838203 4.470408 2.101046 5.242933 2.098140 6.328115 4.802177 7.239784 8.715562 3.312293 3.844301 3.278305 1.092542 6.668392 6.743789 4.698324 4.386080 7.141151 7.177450 5.306110 9.027084 9.422537 9.016654 5.774668 5.789055 0.000000 C8H13ClN4 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 0 187.56539999999995 AuxInfo=1/0/N:9,8,6,7,13,11,12,10,1,4,2,5,3/CRV:5.3,6.3,7.3,8.3,12.2,13.2/rA:26ClNN2NN2CCCCC3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s2s6;s6;s8;s2s3;s4s10;s1s5s11;s3s5;s6;s6;s7;s7;s8;s8;s2;s9;s9;s9;s4;s4;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.5263970 0.2839145 0.2438005 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= 29231 LenC2= 5280 LenP2D= 17517. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 2.00D-03 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 159 159 159 159 159 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -990.695476318363 -990.681855686368 0.013620631995 -990.882349600085 -0.200493913717 -990.909173443059 -0.026823842974 -990.930806654406 -0.021633211348 -990.934628740073 -0.003822085667 -990.934966292258 -0.000337552185 -990.934988433502 -0.000022141244 -990.935003503523 -0.000015070022 -990.935095646635 -0.000092143112 -990.935095619274 0.000000027361 -990.935095717831 -0.000000098557 -990.935095798537 -0.000000080706 -990.935095816271 -0.000000017734 -990.935095817009 -0.000000000738 -990.935095817110 -0.000000000101 -990.935095817117 -0.000000000007 -990.935095817117 0.000000000000 -990.935095817 18 9.870762017686e+02 -4.039168622119e+03 1.205745845830e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=93884725. IVT= 101530 IEndB= 101530 NGot= 402653184 MDV= 311014440 LenX= 311014440 LenY= 310987103 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= 13530 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 402652756 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=93790965. 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 7.26D-15 1.23D-09 XBig12= 3.47D+02 1.02D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 7.26D-15 1.23D-09 XBig12= 1.51D+02 1.91D+00. 78 vectors produced by pass 2 Test12= 7.26D-15 1.23D-09 XBig12= 8.57D-01 2.25D-01. 78 vectors produced by pass 3 Test12= 7.26D-15 1.23D-09 XBig12= 1.47D-03 4.39D-03. 43 vectors produced by pass 4 Test12= 7.26D-15 1.23D-09 XBig12= 2.22D-07 3.60D-05. 7 vectors produced by pass 5 Test12= 7.26D-15 1.23D-09 XBig12= 2.64D-11 5.42D-07. 2 vectors produced by pass 6 Test12= 7.26D-15 1.23D-09 XBig12= 2.44D-15 4.88D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 364 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 129.55 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 181.207 -1.864 136.625 5.114 3.319 70.811 310.757 1.386 281.656 16.004 11.626 112.285 (Enter /mnt/data/applications/G09/g09/l716.exe) PT956.500S Sun Jan 7 18:38:57 2018 -100.70263 -14.03252 -14.02913 -14.00616 -14.00177 -9.99155 -9.99106 -9.97335 -9.96028 -9.93662 -9.90969 -9.90814 -9.89471 -9.18150 -7.00686 -6.99373 -6.99355 -0.92494 -0.87587 -0.85636 -0.81183 -0.76173 -0.73198 -0.69822 -0.66341 -0.60424 -0.59500 -0.56857 -0.53524 -0.51784 -0.49521 -0.47670 -0.45642 -0.43763 -0.41805 -0.40796 -0.40205 -0.39016 -0.37777 -0.37038 -0.35218 -0.33877 -0.31807 -0.31292 -0.30779 -0.29893 -0.29646 -0.27416 -0.26780 -0.25103 -0.23070 -0.20769 -0.18383 -0.05432 -0.04813 -0.02015 0.02801 0.07026 0.07728 0.08303 0.08848 0.10819 0.11322 0.12385 0.13472 0.14167 0.14998 0.15385 0.16104 0.17144 0.17799 0.18811 0.19421 0.19510 0.20891 0.21403 0.22542 0.24018 0.24546 0.26147 0.26232 0.26381 0.27730 0.28446 0.28818 0.29810 0.30455 0.32288 0.32753 0.32988 0.34056 0.35457 0.37321 0.38364 0.40228 0.40885 0.41632 0.42002 0.42537 0.42931 0.45123 0.47327 0.49417 0.49965 0.52453 0.56046 0.56423 0.57579 0.58110 0.60661 0.62330 0.65863 0.67377 0.68233 0.70753 0.71949 0.72858 0.75144 0.77394 0.79679 0.82117 0.84633 0.86987 0.89866 0.90567 0.93278 0.94207 0.96113 0.98895 1.00663 1.04312 1.05354 1.07077 1.08228 1.09773 1.10689 1.11289 1.12717 1.18555 1.21658 1.23357 1.25640 1.36419 1.40147 1.42004 1.46576 1.54170 5.87844 5.91310 5.91596 8.81636 22.31575 22.47307 22.48944 22.55375 22.57913 22.63066 22.65257 22.67293 31.47034 31.48982 31.51436 31.55837 217.71747 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 Cl N N N N C C C C C C C C H H H H H H H H H H H H H -0.058231 -0.391715 -0.056236 -0.653865 0.046366 -0.385562 -0.348173 -0.342850 -0.681610 0.190875 0.266490 -0.276518 -0.375590 0.205342 0.198358 0.219611 0.249065 0.208370 0.173822 0.301165 0.211168 0.220748 0.212827 0.302331 0.317098 0.246713 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Cl N N N N C C C C C C C C -0.058231 -0.090551 -0.056236 -0.034435 0.046366 0.018137 0.120503 0.039343 -0.036867 0.190875 0.266490 -0.276518 -0.128877 0.00000 -2.14448212e+00 -1.12234344e+00 -3.63993530e-01 1.81206866e+02 -1.86418945e+00 1.36625027e+02 5.11382375e+00 3.31873415e+00 7.08111747e+01 -0.0024 -0.0020 0.0005 2.9707 7.4938 11.8606 23.0697 54.7077 68.3327 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 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 22.5527 54.6915 68.2505 88.2729 126.3229 170.1910 212.5277 226.0690 235.1675 249.4422 254.8991 305.1866 326.8800 344.4579 358.0272 458.4662 503.3457 543.9969 559.7604 585.9730 593.6757 612.4144 690.3493 734.0859 758.1445 784.0490 814.9807 842.5817 895.3944 898.9267 947.2766 987.0479 1046.2076 1077.9404 1106.2872 1114.0793 1134.6940 1163.3239 1199.1115 1224.2374 1259.0957 1291.2126 1299.3120 1307.4303 1328.1569 1346.4026 1361.5387 1391.8386 1393.1044 1432.4032 1457.6593 1458.1955 1471.7956 1478.2961 1485.2628 1487.7461 1542.4839 1562.8874 1631.1718 2954.9072 2957.5140 2975.8384 2980.2442 3005.9490 3043.0612 3063.1390 3072.2178 3077.8680 3178.5177 3494.3864 3524.2589 3628.9949 4.1520 4.4908 2.2444 2.6324 3.6302 4.3047 6.0312 1.5352 4.5425 2.0979 2.0749 3.7541 3.1449 1.2005 10.8816 3.2269 4.4648 3.1800 1.5415 3.8216 1.9586 2.3142 4.9412 1.1838 9.3099 5.0609 1.8670 2.0255 1.9302 1.5747 1.3304 2.0600 2.9855 2.0604 2.3801 2.8266 1.8965 3.5007 2.5510 1.3089 1.3062 1.2147 2.0063 1.8624 2.5889 1.5184 1.5314 1.2127 1.7785 2.0657 1.0835 4.1763 1.0714 1.0430 1.0736 1.0770 4.6427 4.8293 1.2583 1.0625 1.0699 1.0371 1.0596 1.0961 1.1019 1.0930 1.1006 1.0996 1.0924 1.0451 1.0757 1.1014 0.0012 0.0079 0.0062 0.0121 0.0341 0.0735 0.1605 0.0462 0.1480 0.0769 0.0794 0.2060 0.1980 0.0839 0.8218 0.3996 0.6665 0.5545 0.2846 0.7731 0.4067 0.5114 1.3875 0.3759 3.1528 1.8330 0.7306 0.8472 0.9118 0.7497 0.7034 1.1825 1.9253 1.4105 1.7162 2.0670 1.4387 2.7913 2.1611 1.1558 1.2201 1.1932 1.9956 1.8757 2.6907 1.6218 1.6726 1.3841 2.0336 2.4972 1.3564 5.2321 1.3674 1.3430 1.3955 1.4045 6.5083 6.9501 1.9726 5.4658 5.5135 5.4113 5.5451 5.8351 6.0118 6.0426 6.1203 6.1373 6.5026 7.5187 7.8715 8.5463 1.8376 0.2464 0.4706 0.2356 1.1780 0.9640 0.2926 1.6944 1.1973 3.8016 0.2558 10.2187 8.8132 44.1969 11.9689 1.2976 6.7937 23.8356 119.4491 24.0966 128.2881 134.3770 27.0997 16.4705 5.3040 16.3077 7.9075 2.6685 9.9399 20.9135 6.9578 10.5944 3.7135 130.0300 10.8207 11.1791 2.7289 11.4680 7.7437 16.3317 15.1118 1.1510 6.0507 16.6546 48.2476 32.0597 2.1474 10.0101 57.6491 2.8128 6.7073 108.2278 2.9290 14.3982 26.8919 27.5165 627.8675 45.2938 116.8959 56.2179 31.3488 25.7295 55.4347 7.2376 44.1019 17.0919 78.9278 43.4692 13.9486 28.2271 38.5223 31.9156 17 7 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.01 0.00 -0.06 0.00 0.01 0.20 0.02 0.01 -0.02 -0.03 -0.01 0.20 0.03 0.01 -0.15 0.02 0.04 0.04 -0.01 0.01 0.19 -0.05 -0.06 -0.09 -0.02 -0.03 -0.24 0.00 0.01 0.09 -0.01 0.00 0.09 0.01 0.00 -0.04 0.03 0.01 -0.13 0.08 0.14 0.01 0.02 0.05 0.08 -0.08 -0.06 0.22 0.06 0.06 0.27 -0.12 -0.16 -0.05 -0.05 -0.06 -0.13 0.01 0.03 0.26 0.05 0.06 -0.29 -0.07 -0.10 -0.34 -0.02 -0.03 -0.22 -0.07 -0.05 0.26 -0.03 -0.01 0.19 0.04 0.02 -0.22 -0.10 -0.08 0.09 -0.01 0.12 -0.04 0.05 0.08 -0.07 -0.11 0.06 -0.07 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