Gaussian 09 GINC-KIMIK2080 CBGUSER 000256159 EM64L-G09RevD.01 24-Feb-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 314.2826999999998 0 1 AuxInfo=1/0/N:16,17,13,14,20,15,12,18,19,21,10,11,5,7,8,6,9,3,4,2,1/E:(1,2)(3,4)(8,9)(11,12)(14,15)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.2,15.2,16.2,17.2,18.1,19.1/rA:32SSO1O1NN2N2N2N2NNC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;s1;s1;s1;;;;s2s6;;;s1;s12;s12;s6;s13s15;s14s15;s7s10;s8s11;s18s19;s2s7s8;s13;s14;s16;s17;s5;s5;s20;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30292.inp" -scrdir="/scratch/" chk=000256159.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 000256159 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 32 32 16 16 14 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 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 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 R29 R30 R31 R32 R33 1 1 1 1 2 2 5 5 6 6 7 7 8 8 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 17 18 19 20 3 4 5 12 9 21 26 27 9 15 18 21 19 21 18 29 30 19 31 32 13 14 16 22 17 23 16 17 24 25 20 20 28 1.4491 1.449 1.7205 1.7236 1.7636 1.7761 1.0174 1.0174 1.236 1.445 1.3954 1.3489 1.3912 1.3596 1.3811 1.0112 1.004 1.3812 1.0035 1.01 1.3997 1.3999 1.3949 1.097 1.3947 1.097 1.4059 1.406 1.0895 1.0899 1.4115 1.4139 1.08 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A47 A48 A49 A50 3 3 3 4 4 5 9 1 1 26 9 18 19 2 18 18 29 19 19 31 1 1 13 12 12 16 12 12 17 6 6 16 13 13 15 14 14 15 7 7 10 8 8 11 18 18 19 2 2 7 1 1 1 1 1 1 2 5 5 5 6 7 8 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 4 5 12 5 12 12 21 26 27 27 15 21 21 6 29 30 30 31 32 32 13 14 14 16 22 22 17 23 23 16 17 17 15 24 24 15 25 25 10 20 20 11 20 20 19 28 28 7 8 8 121.1398 105.6093 109.4768 105.6173 109.4856 104.0433 101.6689 118.2007 118.2003 109.0841 120.3115 115.5714 115.4407 113.6892 119.3623 120.4471 117.1187 120.6279 119.653 117.3794 119.8702 119.8466 120.2815 120.3382 120.1142 119.5426 120.3364 120.1121 119.5464 119.2476 119.0086 121.3205 118.855 120.6416 120.5034 118.8595 120.7015 120.439 115.7132 121.7561 122.4876 115.9353 121.8024 122.2286 117.3384 121.3701 121.2915 120.7287 111.1052 128.0846 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D58 D59 D60 D61 D62 D63 D64 D65 D66 3 3 4 4 12 12 3 3 4 4 5 5 21 9 9 15 9 9 21 21 18 18 21 21 19 19 29 29 30 30 31 31 32 32 1 1 14 14 1 1 13 13 12 12 22 22 12 12 23 23 6 6 17 17 6 6 16 16 7 7 10 10 8 8 11 11 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 5 5 5 5 5 5 12 12 12 12 12 12 9 21 21 9 15 15 18 18 21 21 19 19 21 21 18 18 18 18 19 19 19 19 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 17 20 20 20 20 20 20 20 20 26 27 26 27 26 27 13 14 13 14 13 14 6 7 8 2 16 17 10 20 2 8 11 20 2 7 7 20 7 20 8 20 8 20 16 22 16 22 17 23 17 23 15 24 15 24 15 25 15 25 13 24 13 24 14 25 14 25 19 28 19 28 18 28 18 28 -2.7906 132.3206 -132.2558 2.8555 112.4703 -112.4185 -157.1367 22.3937 -22.1469 157.3835 90.3646 -90.105 -169.2795 26.516 -156.5105 -177.93 93.1174 -94.2488 -177.9329 -0.265 177.3308 0.9186 -177.6282 0.3057 -177.6338 -0.9393 -8.4718 173.8791 -168.0893 14.2617 -169.3429 12.7329 -7.1605 174.9152 -179.8629 0.9551 0.6087 -178.5733 179.8712 -0.9597 -0.6004 178.5688 0.1364 -179.8513 179.3231 -0.6646 -0.1528 179.7769 -179.3266 0.6031 171.5527 -8.4596 -0.9053 179.0824 -171.5621 8.508 0.9135 -179.0164 -0.2447 179.743 177.2642 -2.7481 0.2216 -179.7662 178.0251 -1.9627 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 159 192 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 32 32 32 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= 12246 NPrTT= 61897 LenC2= 9046 LenP2D= 27877. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 6.70D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 Using GEDIIS/GDIIS optimizer. local minimum Step number 25 out of a maximum of 159 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00175 0.00578 0.00865 0.01307 0.01443 0.01822 0.01858 0.01887 0.01904 0.01916 0.01922 0.01936 0.01940 0.01943 0.02025 0.02036 0.02082 0.02114 0.02127 0.02136 0.02145 0.02162 0.02187 0.02275 0.03378 0.04660 0.07123 0.10166 0.10710 0.10932 0.12860 0.15064 0.15457 0.15896 0.15995 0.15999 0.16000 0.16004 0.16007 0.16028 0.16048 0.16687 0.17818 0.19647 0.21936 0.22305 0.22851 0.23394 0.23765 0.23892 0.24613 0.24961 0.25029 0.25086 0.25183 0.25285 0.25717 0.26258 0.28337 0.32974 0.34020 0.34025 0.34827 0.34892 0.36202 0.37804 0.40289 0.41681 0.42025 0.42396 0.42646 0.43654 0.44698 0.44764 0.45117 0.45273 0.45805 0.45975 0.46596 0.46818 0.47036 0.47144 0.48845 0.48938 0.50941 0.52790 0.53651 0.57208 0.86792 0.96307 RFO step: Lambda=-3.67114473D-08. 1 2 3 0.00229381 0.00000228 0.00000000 0.00000095 0.00000002 0.00000002 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 R29 R30 R31 R32 R33 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 A47 A48 A49 A50 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 D58 D59 D60 D61 D62 D63 D64 D65 D66 3.07753 3.07923 3.47861 3.55695 3.52396 3.48640 1.95303 1.95289 2.43608 2.72987 2.61200 2.54281 2.60925 2.55844 2.60357 1.92341 1.91926 2.60323 1.91917 1.92340 2.65883 2.65203 2.65766 2.06865 2.66508 2.06766 2.69095 2.67922 2.06761 2.06713 2.68316 2.68490 2.06671 2.15762 1.85341 1.88369 1.85939 1.87792 1.80048 1.70420 1.88526 1.88785 1.97898 1.98413 2.01159 2.01420 1.95304 2.05571 2.12894 2.09818 2.12734 2.05817 2.09765 2.05649 2.06089 2.16563 2.05954 2.09670 2.12670 2.05037 2.10689 2.12570 2.16767 2.00606 2.10946 2.08570 2.11830 2.07919 2.09557 2.11923 2.06839 2.01088 2.12785 2.14442 2.01515 2.12311 2.14492 2.04138 2.12092 2.12087 2.08752 1.94706 2.24793 0.11302 2.26143 -2.21605 -0.06765 2.09214 -2.04263 -2.72285 0.39938 -0.35807 2.76417 1.60337 -1.55758 -3.03587 0.35238 -2.82518 -3.10441 0.04830 -3.08928 3.12901 -0.02268 3.11564 0.01696 3.12702 -0.01930 -3.09768 0.00379 0.01106 -3.12032 3.12401 -0.00738 3.13409 -0.00271 0.00066 -3.13613 3.13165 0.01305 0.01068 -3.10792 -3.13427 -0.01494 -0.01334 3.10599 0.00205 -3.13975 3.12024 -0.02156 0.00327 -3.14019 -3.11580 0.02392 3.13428 -0.00711 -0.01154 3.13025 -3.13664 0.00677 0.00881 -3.13096 0.00886 -3.12666 3.13957 0.00405 0.01332 -3.13435 -3.13336 0.00216 0.00000 -0.00001 0.00000 0.00007 0.00002 -0.00001 0.00001 0.00002 -0.00009 -0.00001 0.00000 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0.00004 0.00013 -0.00015 -0.00021 0.00017 0.00008 -0.00011 -0.00012 0.00017 0.00017 0.00000 0.00006 0.00009 0.00015 -0.00016 -0.00010 0.00002 0.00007 0.00020 0.00012 0.00002 -0.00006 -0.00002 0.00002 -0.00008 -0.00004 -0.00005 -0.00011 0.00003 -0.00003 0.00021 0.00017 -0.00002 -0.00006 -0.00015 -0.00010 0.00005 0.00011 0.00009 0.00011 0.00010 0.00012 0.00013 0.00011 0.00007 0.00005 -0.00001 -0.00003 0.00004 0.00006 0.00011 -0.00007 -0.00003 -0.00002 -0.00004 0.00001 0.00000 0.00002 0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00002 -0.00001 -0.00001 -0.00004 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00010 0.00000 -0.00015 0.00006 -0.00002 -0.00003 0.00003 -0.00008 -0.00005 0.00010 0.00002 -0.00001 0.00004 0.00002 -0.00001 -0.00001 -0.00002 0.00002 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00002 0.00002 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00003 0.00001 -0.00002 0.00001 -0.00003 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00012 0.00012 -0.00001 -0.00088 -0.00097 -0.00084 -0.00093 -0.00085 -0.00093 -0.00026 -0.00024 -0.00021 -0.00019 -0.00037 -0.00035 0.00044 0.00080 0.00063 0.00012 0.00042 0.00036 0.00007 -0.00015 -0.00009 0.00010 -0.00013 -0.00008 0.00020 0.00001 -0.00009 0.00014 -0.00007 0.00016 0.00004 -0.00001 0.00001 -0.00004 -0.00001 -0.00002 -0.00003 -0.00004 -0.00001 0.00001 0.00001 0.00003 0.00001 0.00001 0.00002 0.00002 0.00003 0.00001 0.00000 -0.00001 -0.00004 -0.00004 0.00002 0.00002 0.00002 0.00003 -0.00004 -0.00003 0.00009 0.00016 -0.00015 -0.00008 0.00003 -0.00004 0.00009 0.00002 0.00003 -0.00002 -0.00014 0.00035 0.00028 -0.00002 0.00005 0.00006 -0.00019 0.00001 -0.00003 0.00007 0.00003 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00004 -0.00001 0.00000 0.00003 0.00000 0.00001 -0.00003 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00002 0.00032 -0.00011 -0.00026 0.00001 0.00004 -0.00036 0.00008 -0.00018 -0.00026 0.00013 0.00002 -0.00001 0.00009 0.00000 0.00000 0.00000 0.00004 -0.00006 0.00002 -0.00002 -0.00003 0.00005 -0.00003 0.00000 0.00003 -0.00003 0.00000 0.00003 -0.00004 0.00002 0.00002 0.00000 0.00002 -0.00002 -0.00001 -0.00004 0.00005 0.00002 -0.00001 -0.00001 -0.00007 0.00003 0.00004 -0.00001 -0.00002 0.00003 -0.00036 0.00037 -0.00003 -0.00187 -0.00224 -0.00193 -0.00231 -0.00186 -0.00223 -0.00044 -0.00059 -0.00049 -0.00064 -0.00077 -0.00091 0.00080 0.00285 0.00261 -0.00002 -0.00057 -0.00042 -0.00015 -0.00036 -0.00005 0.00024 -0.00028 -0.00029 0.00037 0.00009 -0.00020 0.00002 0.00011 0.00033 0.00004 0.00005 0.00010 0.00011 -0.00017 -0.00012 -0.00001 0.00004 0.00019 0.00013 0.00003 -0.00003 -0.00001 0.00004 -0.00006 -0.00001 -0.00003 -0.00010 0.00003 -0.00004 0.00017 0.00013 0.00001 -0.00003 -0.00014 -0.00007 0.00001 0.00008 0.00018 0.00027 -0.00005 0.00003 0.00017 0.00008 0.00016 0.00007 3.07755 3.07921 3.47847 3.55730 3.52425 3.48637 1.95309 1.95296 2.43590 2.72988 2.61197 2.54288 2.60929 2.55842 2.60357 1.92341 1.91926 2.60324 1.91916 1.92341 2.65883 2.65200 2.65764 2.06865 2.66511 2.06766 2.69095 2.67919 2.06762 2.06712 2.68318 2.68488 2.06671 2.15764 1.85373 1.88358 1.85912 1.87793 1.80051 1.70384 1.88534 1.88766 1.97872 1.98425 2.01161 2.01418 1.95313 2.05572 2.12894 2.09818 2.12738 2.05811 2.09767 2.05646 2.06086 2.16568 2.05951 2.09671 2.12673 2.05035 2.10688 2.12573 2.16763 2.00607 2.10948 2.08569 2.11832 2.07917 2.09555 2.11919 2.06844 2.01090 2.12784 2.14440 2.01508 2.12313 2.14496 2.04138 2.12089 2.12090 2.08716 1.94743 2.24791 0.11116 2.25919 -2.21799 -0.06995 2.09029 -2.04487 -2.72329 0.39880 -0.35856 2.76353 1.60260 -1.55850 -3.03507 0.35523 -2.82257 -3.10444 0.04773 -3.08970 3.12887 -0.02305 3.11558 0.01720 3.12674 -0.01959 -3.09731 0.00387 0.01086 -3.12030 3.12411 -0.00705 3.13413 -0.00266 0.00077 -3.13602 3.13148 0.01293 0.01067 -3.10789 -3.13408 -0.01481 -0.01331 3.10596 0.00205 -3.13971 3.12018 -0.02157 0.00325 -3.14029 -3.11577 0.02388 3.13446 -0.00698 -0.01153 3.13022 -3.13678 0.00670 0.00882 -3.13088 0.00904 -3.12639 3.13952 0.00409 0.01349 -3.13427 -3.13320 0.00223 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000087 0.000012 0.009947 0.002294 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.056377e-08 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 R29 R30 R31 R32 R33 1 1 1 1 2 2 5 5 6 6 7 7 8 8 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 17 18 19 20 3 4 5 12 9 21 26 27 9 15 18 21 19 21 18 29 30 19 31 32 13 14 16 22 17 23 16 17 24 25 20 20 28 1.6286 1.6295 1.8408 1.8823 1.8648 1.8449 1.0335 1.0334 1.2891 1.4446 1.3822 1.3456 1.3808 1.3539 1.3777 1.0178 1.0156 1.3776 1.0156 1.0178 1.407 1.4034 1.4064 1.0947 1.4103 1.0942 1.424 1.4178 1.0941 1.0939 1.4199 1.4208 1.0937 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A47 A48 A49 A50 3 3 3 4 4 5 9 1 1 26 9 18 19 2 18 18 29 19 19 31 1 1 13 12 12 16 12 12 17 6 6 16 13 13 15 14 14 15 7 7 10 8 8 11 18 18 19 2 2 7 1 1 1 1 1 1 2 5 5 5 6 7 8 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 4 5 12 5 12 12 21 26 27 27 15 21 21 6 29 30 30 31 32 32 13 14 14 16 22 22 17 23 23 16 17 17 15 24 24 15 25 25 10 20 20 11 20 20 19 28 28 7 8 8 123.6226 106.1925 107.9277 106.535 107.5968 103.1597 97.6434 108.0173 108.1657 113.387 113.6822 115.2556 115.4049 111.9008 117.7837 121.979 120.2168 121.8876 117.9244 120.1864 117.828 118.0803 124.0816 118.003 120.1323 121.8511 117.4777 120.7157 121.7938 124.1982 114.9385 120.8629 119.5015 121.3698 119.1287 120.0671 121.4229 118.5099 115.2148 121.9166 122.8659 115.4594 121.645 122.895 116.9627 121.5196 121.5168 119.6061 111.5584 128.797 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D57 D58 D59 D60 D61 D62 D63 D64 D65 3 3 4 4 12 12 3 3 4 4 5 5 21 9 9 15 9 9 21 21 18 18 21 21 19 19 29 29 30 30 31 31 32 32 1 1 14 14 1 1 13 13 12 12 22 22 12 12 23 23 6 6 17 17 6 6 16 16 7 7 10 10 8 8 11 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 5 5 5 5 5 5 12 12 12 12 12 12 9 21 21 9 15 15 18 18 21 21 19 19 21 21 18 18 18 18 19 19 19 19 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 17 20 20 20 20 20 20 20 26 27 26 27 26 27 13 14 13 14 13 14 6 7 8 2 16 17 10 20 2 8 11 20 2 7 7 20 7 20 8 20 8 20 16 22 16 22 17 23 17 23 15 24 15 24 15 25 15 25 13 24 13 24 14 25 14 25 19 28 19 28 18 28 18 6.4758 129.5706 -126.9706 -3.8758 119.871 -117.0342 -156.0079 22.883 -20.5156 158.3753 91.8662 -89.2429 -173.9428 20.1897 -161.8709 -177.8699 2.7676 -177.0028 179.2792 -1.2997 178.5127 0.9719 179.1652 -1.1058 -177.4842 0.2169 0.6337 -178.7813 178.9924 -0.4226 179.57 -0.1552 0.038 -179.6872 179.4305 0.7476 0.612 -178.0709 -179.5802 -0.8558 -0.7644 177.9599 0.1177 -179.8941 178.7766 -1.2352 0.1876 -179.9198 -178.5221 1.3705 179.5813 -0.4072 -0.6612 179.3503 -179.7163 0.388 0.5049 -179.3908 0.5077 -179.1443 179.8842 0.2322 0.7632 -179.5848 -179.5282 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 314.2826999999998 AuxInfo=1/0/N:16,17,13,14,20,15,12,18,19,21,10,11,5,7,8,6,9,3,4,2,1/E:(1,2)(3,4)(8,9)(11,12)(14,15)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.2,15.2,16.2,17.2,18.1,19.1/rA:32SSO1O1NN2N2N2N2NNC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;s1;s1;s1;;;;s2s6;;;s1;s12;s12;s6;s13s15;s14s15;s7s10;s8s11;s18s19;s2s7s8;s13;s14;s16;s17;s5;s5;s20;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.411235 0.000000 1.449118 8.985931 0.000000 1.449035 8.970136 2.524164 0.000000 1.720455 9.049529 2.530139 2.530208 0.000000 5.939907 2.527738 6.581519 6.583011 6.522413 0.000000 9.056816 2.724468 9.322996 9.582826 10.084121 4.134247 0.000000 10.628755 2.596557 11.121343 11.071839 11.451728 4.997742 2.435252 0.000000 6.739407 1.763577 7.292602 7.291516 7.521406 1.235999 2.950885 3.935329 0.000000 10.160438 5.073629 10.171830 10.650249 11.404761 6.169320 2.350921 4.174745 5.040029 0.000000 12.838456 4.937819 13.299689 13.204480 13.738997 7.333472 4.175155 2.350346 6.235249 4.889461 0.000000 1.723551 6.689610 2.595404 2.595479 2.714716 4.217691 7.454874 8.940271 5.031382 8.744884 11.178095 0.000000 2.707903 6.103560 3.850682 2.949762 3.512779 3.726352 7.096098 8.316578 4.508149 8.574517 10.522288 1.399693 0.000000 2.707718 6.126885 2.950092 3.851394 3.509973 3.724321 6.757876 8.381765 4.511498 8.000149 10.639213 1.399852 2.427909 0.000000 4.504014 3.916635 5.171674 5.172081 5.194005 1.444952 5.047433 6.259556 2.327730 6.775619 8.555711 2.780468 2.411458 2.411454 0.000000 4.007371 4.747258 4.993365 4.330118 4.713933 2.459579 5.942125 6.982344 3.221697 7.632815 9.207381 2.424301 1.394898 2.810169 1.405904 0.000000 4.007064 4.777691 4.329927 4.993916 4.711713 2.456684 5.529837 7.060754 3.226583 6.974861 9.342188 2.424241 2.810106 1.394695 1.406037 2.451252 0.000000 10.177161 3.990889 10.360729 10.652430 11.302027 5.517234 1.395372 2.796256 4.321886 1.381120 3.701154 8.637720 8.303039 7.943367 6.362124 7.202256 6.780401 0.000000 11.583429 3.902201 11.988300 11.995252 12.523804 6.181784 2.796104 1.391249 5.036532 3.703086 1.381199 9.934140 9.355485 9.349315 7.349407 8.071243 8.064145 2.413431 0.000000 11.412443 4.491916 11.674677 11.836031 12.491353 6.438260 2.452056 2.451148 5.231747 2.448263 2.447432 9.834364 9.384714 9.191282 7.431049 8.203719 7.979641 1.411500 1.413937 0.000000 9.379383 1.776139 9.811361 9.880163 10.246426 3.877734 1.348924 1.359562 2.744439 3.563059 3.570786 7.701072 7.175911 7.086641 5.061417 5.885020 5.774913 2.321972 2.325739 2.720551 0.000000 2.861059 6.870565 4.186294 2.569795 3.578745 4.611729 7.892727 8.999033 5.336757 9.347137 11.140970 2.168706 1.096994 3.421903 3.407589 2.158269 3.906977 9.060258 10.027268 10.088994 7.927324 0.000000 2.860630 6.907508 2.570713 4.187116 3.573767 4.608833 7.344678 9.106220 5.341822 8.390595 11.337186 2.168796 3.421828 1.096956 3.407588 3.907002 2.158096 8.466059 10.017034 9.766484 7.782915 4.327102 0.000000 4.871653 4.570934 5.958670 4.956542 5.511848 2.689097 5.951369 6.673907 3.271354 7.753695 8.822694 3.415184 2.163794 3.899667 2.172254 1.089536 3.437152 7.184600 7.785118 8.045009 5.720822 2.491176 4.996467 0.000000 4.872191 4.625302 4.957497 5.960075 5.509785 2.683450 5.199616 6.816671 3.278456 6.565027 9.068248 3.415867 3.899926 2.164519 2.171968 3.436997 1.089870 6.415930 7.770449 7.634304 5.517191 4.996759 2.492162 4.334940 0.000000 2.376812 9.617365 2.639330 3.339021 1.017353 7.099765 10.612832 12.044352 8.116459 11.877026 14.348377 3.406911 4.384087 3.895227 5.805587 5.511023 5.126788 11.824837 13.110641 13.046122 10.814161 4.559129 3.683978 6.371007 5.777328 0.000000 2.376812 9.606961 3.339284 2.639494 1.017360 7.099970 10.763142 12.013694 8.115164 12.148802 14.289866 3.406545 3.897891 4.381089 5.805185 5.128826 5.508414 11.993272 13.114181 13.140667 10.854564 3.689423 4.554225 5.779307 6.368457 1.657359 0.000000 12.291752 5.571426 12.500448 12.688464 13.430084 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2.768984 9.877411 8.825570 9.583484 4.150069 0.000000 10.665748 2.659382 11.613918 10.877136 11.217814 5.125762 2.434437 0.000000 6.779021 1.864801 7.625616 7.219588 7.440219 1.289120 2.886329 4.016858 0.000000 9.581785 5.097732 10.763043 9.163860 10.395395 6.095729 2.330502 4.165930 4.888696 0.000000 12.799381 4.979385 13.828933 12.873947 13.306787 7.446963 4.171634 2.332275 6.300937 4.906377 0.000000 1.882258 6.721698 2.842927 2.837690 2.917036 4.209521 7.155762 8.866492 4.927244 8.165085 11.051106 0.000000 2.827560 6.027488 4.088493 3.087342 3.695550 3.798257 6.039853 7.903494 4.166514 6.872578 9.992118 1.406993 0.000000 2.828289 6.355732 3.108971 4.090881 3.668850 3.724891 7.307731 8.750045 4.736625 8.648027 11.027713 1.403396 2.482365 0.000000 4.650432 3.987161 5.380156 5.367165 5.384431 1.444586 4.930552 6.304189 2.290120 6.509170 8.578310 2.768219 2.444999 2.450019 0.000000 4.138256 4.625859 5.220393 4.474513 4.900063 2.535144 4.771481 6.532091 2.763329 5.902744 8.668262 2.411561 1.406371 2.854866 1.423987 0.000000 4.138026 5.037190 4.498316 5.214923 4.878530 2.413315 6.289203 7.524569 3.554190 7.888318 9.834239 2.405178 2.843895 1.410297 1.417783 2.471676 0.000000 9.820887 4.030998 10.940590 9.624003 10.553300 5.512584 1.382209 2.790494 4.242701 1.377748 3.711950 8.235723 7.021540 8.522746 6.201035 5.859414 7.583021 0.000000 11.488145 3.957517 12.525959 11.530831 12.058327 6.278429 2.796390 1.380758 5.079128 3.712089 1.377572 9.756428 8.675013 9.784661 7.338646 7.362889 8.632463 2.421574 0.000000 11.140227 4.548667 12.257460 10.989227 11.788617 6.487282 2.449830 2.446146 5.215899 2.457112 2.458109 9.514141 8.321862 9.726596 7.338331 7.112017 8.703285 1.419867 1.420789 0.000000 9.373057 1.844923 10.320044 9.565045 10.008764 3.979615 1.345597 1.353867 2.792208 3.540691 3.550521 7.583752 6.608903 7.516302 5.068911 5.240400 6.336387 2.303955 2.311581 2.707143 0.000000 2.924700 6.728947 4.393622 2.608690 3.725823 4.716791 6.329697 8.346493 4.876559 6.800736 10.305168 2.173553 1.094684 3.459891 3.451912 2.191135 3.937779 7.140908 8.975760 8.469431 7.061249 0.000000 2.937925 7.230198 2.653467 4.415364 3.691019 4.606239 8.341424 9.705048 5.708644 9.715279 12.004577 2.176082 3.464129 1.094156 3.453425 3.948383 2.193652 9.577138 10.782242 10.768720 8.495279 4.345774 0.000000 5.013101 4.260957 6.202705 5.085271 5.710460 2.778835 3.894437 5.803891 2.473020 4.874929 7.828706 3.418821 2.185642 3.948606 2.177541 1.094133 3.453121 4.879445 6.505323 6.148642 4.516935 2.553693 5.042229 0.000000 5.017483 5.004365 5.120687 6.204660 5.682562 2.572752 6.673325 7.618619 3.850162 8.468991 9.949317 3.413651 3.937175 2.189536 2.164989 3.449467 1.093876 8.022650 8.821514 9.046627 6.524254 5.031275 2.557161 4.334954 0.000000 2.373510 9.880306 2.682075 3.484122 1.033501 7.378996 10.448698 12.010466 8.170836 11.349680 14.142292 3.580837 4.563776 4.047563 6.031098 5.721762 5.319841 11.466480 12.906902 12.692831 10.810827 4.691671 3.785304 6.600564 5.986967 0.000000 2.375432 9.698144 3.495145 2.691341 1.033427 7.369577 9.838580 11.556336 7.916001 10.448338 13.557390 3.560248 4.041332 4.522898 5.996755 5.302166 5.675125 10.706411 12.305772 11.945746 10.354386 3.789938 4.656381 5.972027 6.550143 1.727425 0.000000 11.953110 5.641909 13.116312 11.692342 12.600934 7.539029 3.441566 3.438654 6.260746 2.748512 2.749826 10.391666 9.149974 10.683608 8.328852 8.003857 9.709222 2.199029 2.199834 1.093655 3.800793 9.203300 11.738485 6.998541 10.092130 13.532041 12.695521 0.000000 8.683388 5.087940 9.856868 8.216600 9.573936 5.642037 2.466027 4.688806 4.530393 1.017824 5.755333 7.328869 6.034907 7.880271 5.872813 5.158269 7.220124 2.059487 4.480984 3.355472 3.802866 5.921757 8.940722 4.156346 7.873053 10.527777 9.622700 3.755396 0.000000 10.376992 6.039841 11.593927 9.849749 11.179237 7.109120 3.276072 4.816937 5.898369 1.015631 5.119672 9.039492 7.718439 9.588153 7.494329 6.822945 8.872267 2.100439 4.103589 2.706503 4.391759 7.552657 10.657429 5.780128 9.473724 12.153342 11.167808 2.575710 1.762945 0.000000 13.526345 5.935171 14.602808 13.508915 14.039210 8.346567 4.821125 3.276559 7.162731 5.118133 1.015579 11.818843 10.703619 11.869229 9.423169 9.416613 10.712946 4.102062 2.099332 2.705970 4.399224 10.940944 12.867061 8.522319 10.874433 14.903351 14.238173 2.575566 6.054206 5.130408 0.000000 13.089062 4.931923 14.058379 13.282550 13.545484 7.499077 4.696636 2.472295 6.449121 5.756715 1.017820 11.295621 10.319390 11.157770 8.723151 8.960029 9.904686 4.482361 2.060802 3.357500 3.817290 10.718855 12.091765 8.200332 9.917416 14.337445 13.852299 3.757107 6.541716 6.056761 1.762626 0.000000 0.6868518 0.0787499 0.0725681 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= 225 225 225 225 225 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 12246 NPrTT= 61897 LenC2= 9109 LenP2D= 27982. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 7.44D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 233 233 233 233 233 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1715.24550882420 -1714.94820228029 0.297306543906 -1715.47945124906 -0.531248968761 -1715.70672676992 -0.227275520866 -1715.79074681445 -0.084020044533 -1715.87212622947 -0.081379415014 -1715.88412268199 -0.011996452522 -1715.88776308059 -0.003640398599 -1715.88805253387 -0.000289453282 -1715.88807883004 -0.000026296169 -1715.88808860975 -0.000009779714 -1715.88803000614 0.000058603610 -1715.88803183417 -0.000001828026 -1715.88803101939 0.000000814784 -1715.88803316795 -0.000002148565 -1715.88803326366 -0.000000095712 -1715.88803326762 -0.000000003954 -1715.88803326771 -0.000000000092 -1715.88803326780 -0.000000000095 -1715.88803326774 0.000000000069 -1715.88803327 20 1.711563517002e+03 -7.598978331868e+03 2.391836408415e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 206102 IEndB= 206102 NGot= 402653184 MDV= 402525475 LenX= 402525475 LenY= 402463530 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -2.91711230e+00 -2.28282868e-01 3.02199729e-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 29 30 31 32 16 16 8 8 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.022529180 0.107812388 0.029440248 -0.014974883 0.040909357 0.004699645 0.028747207 -0.122244943 0.133169593 0.039217022 -0.036010674 -0.175174739 0.026843105 0.036942187 0.011285242 0.052802670 0.031847101 0.010361125 -0.004222217 -0.007051336 0.001728768 -0.008215845 -0.005647309 -0.002206727 -0.017672403 -0.055418529 -0.012439191 0.002121661 0.006511265 -0.005042616 0.006825228 0.000422985 0.005274494 -0.055649556 0.017148662 0.002870979 0.007651001 0.001569849 -0.014351546 0.006710627 -0.006197686 0.013391455 -0.018717032 0.006501841 0.000800907 -0.002360469 0.000977783 -0.002015619 -0.002729726 -0.000181307 0.002454008 0.013391918 0.005857014 0.004373482 0.006167566 0.011663966 -0.003592972 0.003071078 0.003018100 -0.000282022 -0.019279652 -0.021081549 -0.002249800 0.000459152 -0.001291733 0.001257115 0.000555282 -0.000468644 -0.001665933 -0.001580614 0.001625286 -0.001624226 -0.001558715 0.000655175 0.001911411 -0.005256018 -0.006160750 0.011321679 -0.004475434 0.000749135 -0.013188292 -0.007300844 -0.006271338 -0.000122849 0.007500487 0.003208290 0.002130961 -0.010101131 -0.008080897 -0.000245985 -0.009421108 -0.009017014 -0.000338289 0.003980823 0.007703325 -0.001930309 0.175174739 0.032035260 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1715.97478483793 -1715.97480156125 -0.000016723320 -1715.97480156146 -0.000000000214 -1715.97480176117 -0.000000199707 -1715.97480193628 -0.000000175109 -1715.97480194491 -0.000000008632 -1715.97480194501 -0.000000000104 -1715.97480194537 -0.000000000360 -1715.97480194540 -0.000000000031 -1715.97480194537 0.000000000031 -1715.97480195 10 1.709749725126e+03 -7.538948094951e+03 2.363370594839e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 206102 IEndB= 206102 NGot= 402653184 MDV= 402525475 LenX= 402525475 LenY= 402463530 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. Fock matrices will be formed incrementally for 20 cycles. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 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 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 0.74105 1.22736 0.97783 1.00511 1.14761 0.58270 1.79817 1.79629 1.79613 0.20903 0.20877 0.20898 0.71431 0.69502 0.69156 0.48784 0.38917 0.37358 0.74117 1.22715 0.97999 1.00578 1.11973 0.83706 1.78790 1.79960 1.80444 0.21223 0.21045 0.20995 0.56599 0.71669 0.77524 0.25768 0.62023 0.76389 1.13287 0.85889 0.98017 1.01459 1.11014 1.18861 0.96156 0.44146 0.49430 0.35573 1.13287 0.85890 0.97993 1.01410 1.23973 0.88204 1.13901 0.50761 0.31428 0.47185 1.15965 0.83077 0.85668 0.86347 1.08817 0.99755 0.89324 0.44404 0.36410 0.22093 1.15992 0.83002 0.90302 0.82536 0.88722 1.00767 0.95728 -0.02687 0.26044 0.24018 1.15966 0.83041 0.87959 0.72438 1.10251 0.92598 0.92933 0.27652 -0.07066 0.23165 1.15967 0.83043 0.87838 0.72842 0.92318 1.09534 0.93681 -0.07320 0.29503 0.26631 1.16041 0.82964 0.92975 1.03224 0.85752 0.93586 0.90236 0.09053 0.27645 0.27552 1.15905 0.83135 0.81863 0.74125 1.00770 0.98553 1.16237 0.23993 0.21699 0.46823 1.15905 0.83135 0.81837 0.74120 0.97266 1.01767 1.16587 0.19750 0.25589 0.47257 1.17447 0.81389 0.75472 0.58106 0.79710 0.88095 0.88711 -0.06596 0.10876 0.11040 1.17438 0.81405 0.75477 0.54978 0.90223 0.86603 0.84726 -0.07919 0.19163 0.19386 1.17438 0.81407 0.75549 0.54083 0.94920 0.83141 0.83608 0.10038 0.09006 0.12407 1.17445 0.81403 0.77436 0.36252 0.84811 0.85602 0.85848 -0.02438 0.08496 0.08969 1.17438 0.81407 0.75537 0.54890 0.94279 0.83505 0.83438 0.07470 0.12560 0.15129 1.17441 0.81404 0.75853 0.55508 0.90604 0.85313 0.84502 0.01857 0.19185 0.19400 1.17447 0.81417 0.78275 0.22493 0.90938 0.83561 0.78725 0.11104 -0.04800 0.14127 1.17447 0.81418 0.78279 0.22968 0.83874 0.90109 0.79161 -0.05807 0.12181 0.14990 1.17417 0.81432 0.73488 0.48636 0.89508 0.89288 0.89226 0.14138 0.14980 0.28023 1.17440 0.81428 0.76964 0.54001 0.87263 0.87092 0.80647 0.16469 0.18396 0.19396 0.50644 0.21042 0.50664 0.20736 0.50691 0.20457 0.50924 0.22254 0.48553 0.17742 0.48578 0.17865 0.51123 0.26967 0.48630 0.17873 0.49368 0.19068 0.49357 0.19059 0.48625 0.17735 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 29 30 31 32 S S O O N N N N N N N C C C C C C C C C C H H H H H H H H H H H 0.949478 0.364825 -0.538314 -0.540306 -0.718603 -0.044248 0.010614 -0.040364 -0.290291 -0.631019 -0.632119 -0.042506 -0.214809 -0.215970 0.161770 -0.256529 -0.310662 0.267117 0.253814 -0.461366 -0.390965 0.283147 0.286000 0.288522 0.268224 0.337051 0.335569 0.219099 0.334971 0.315636 0.315839 0.336398 0.00000 -2.51581140e+00 -5.17133162e-01 -1.73612891e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.3946 -1.3144 -4.4128 7.8798 -102.8092 -131.0772 -136.2030 31.8448 -0.1678 8.4234 20.5539 -7.7141 -12.8398 31.8448 -0.1678 8.4234 -578.6651 -42.7359 -93.3012 -112.5319 78.6068 -238.7078 -26.4913 -4.5994 -41.4211 -11.1795 -12717.9095 -1215.3714 -806.7600 895.9854 -662.5943 289.4466 -224.4997 -376.6790 -281.2923 -2817.2540 -2725.4846 -335.4022 58.7645 49.7684 59.5453 0 -1715.9748019 4.868E-9 2.08E-5 15.2813251,-5.7352189,-9.5461062,23.6758184,-0.1247285,6.2625631 C01 [X(C10H11N7O2S2)] -2.5158114 -0.5171332 -1.7361289 @ 0.000073615 -0.000025877 -0.000016525 -0.000024555 -0.000000439 -0.000002471 -0.000000844 -0.000007661 0.000004855 0.000000757 0.000014038 0.000003719 -0.000051523 -0.000005648 0.000008690 -0.000044639 -0.000049665 -0.000045450 -0.000006213 -0.000002301 -0.000001429 -0.000017981 -0.000000545 -0.000013103 0.000076851 0.000034179 0.000042420 -0.000001204 -0.000016902 0.000005132 -0.000012856 -0.000000563 -0.000006918 -0.000071768 0.000047322 0.000030985 -0.000024663 0.000003914 0.000001587 0.000012638 -0.000013388 -0.000005762 -0.000026217 0.000011557 0.000004881 0.000038086 -0.000014451 -0.000013013 -0.000007712 -0.000003640 -0.000004886 0.000003334 0.000011200 -0.000008220 0.000014648 -0.000006946 0.000006552 -0.000005781 -0.000002744 -0.000000938 0.000017515 0.000013210 0.000019689 0.000003932 0.000001759 -0.000001865 0.000001683 0.000002871 -0.000002064 -0.000003886 0.000003190 0.000001191 -0.000001635 0.000000763 -0.000001353 0.000015046 0.000008441 -0.000007625 0.000028165 -0.000008808 -0.000006819 0.000004153 0.000000551 0.000003400 -0.000000392 0.000000385 -0.000000386 0.000004796 0.000005668 0.000000638 0.000004028 0.000001653 0.000005641 0.000002623 -0.000001124 -0.000000552 314.2826999999998 AuxInfo=1/0/N:16,17,13,14,20,15,12,18,19,21,10,11,5,7,8,6,9,3,4,2,1/E:(1,2)(3,4)(8,9)(11,12)(14,15)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.2,15.2,16.2,17.2,18.1,19.1/rA:32SSO1O1NN2N2N2N2NNC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;s1;s1;s1;;;;s2s6;;;s1;s12;s12;s6;s13s15;s14s15;s7s10;s8s11;s18s19;s2s7s8;s13;s14;s16;s17;s5;s5;s20;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2080 CBGUSER 000256159 EM64L-G09RevD.01 24-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C10H11N7O2S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 314.2826999999998 0 1 AuxInfo=1/0/N:16,17,13,14,20,15,12,18,19,21,10,11,5,7,8,6,9,3,4,2,1/E:(1,2)(3,4)(8,9)(11,12)(14,15)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.2,15.2,16.2,17.2,18.1,19.1/rA:32SSO1O1NN2N2N2N2NNC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;s1;s1;s1;;;;s2s6;;;s1;s12;s12;s6;s13s15;s14s15;s7s10;s8s11;s18s19;s2s7s8;s13;s14;s16;s17;s5;s5;s20;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31479.inp" -scrdir="/scratch/" chk=000256159-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 000256159 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 32 32 16 16 14 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 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 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| 0.000128 0.000035 0.127895 0.030365 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.396015e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1749.8529536844 248 572 248 84 84 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 32 32 32 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 0 0 0 0 314.2826999999998 AuxInfo=1/0/N:16,17,13,14,20,15,12,18,19,21,10,11,5,7,8,6,9,3,4,2,1/E:(1,2)(3,4)(8,9)(11,12)(14,15)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.2,15.2,16.2,17.2,18.1,19.1/rA:32SSO1O1NN2N2N2N2NNC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;s1;s1;s1;;;;s2s6;;;s1;s12;s12;s6;s13s15;s14s15;s7s10;s8s11;s18s19;s2s7s8;s13;s14;s16;s17;s5;s5;s20;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.592660 0.000000 1.628557 9.348437 0.000000 1.629461 9.081814 2.871607 0.000000 1.840799 9.194867 2.777179 2.784063 0.000000 6.091368 2.632995 6.748362 6.784564 6.758638 0.000000 8.841242 2.768985 9.877411 8.825570 9.583483 4.150069 0.000000 10.665748 2.659382 11.613918 10.877137 11.217814 5.125762 2.434437 0.000000 6.779022 1.864801 7.625616 7.219588 7.440219 1.289120 2.886329 4.016858 0.000000 9.581786 5.097732 10.763043 9.163861 10.395394 6.095729 2.330501 4.165929 4.888696 0.000000 12.799381 4.979386 13.828934 12.873947 13.306787 7.446963 4.171634 2.332275 6.300937 4.906377 0.000000 1.882258 6.721697 2.842928 2.837691 2.917036 4.209521 7.155761 8.866492 4.927244 8.165084 11.051106 0.000000 2.827560 6.027487 4.088494 3.087342 3.695549 3.798257 6.039852 7.903494 4.166514 6.872578 9.992118 1.406992 0.000000 2.828289 6.355731 3.108972 4.090881 3.668850 3.724891 7.307731 8.750045 4.736626 8.648027 11.027713 1.403396 2.482365 0.000000 4.650432 3.987161 5.380156 5.367165 5.384431 1.444587 4.930551 6.304189 2.290120 6.509170 8.578310 2.768218 2.444998 2.450019 0.000000 4.138256 4.625859 5.220392 4.474513 4.900063 2.535144 4.771481 6.532092 2.763329 5.902745 8.668263 2.411560 1.406370 2.854865 1.423987 0.000000 4.138026 5.037189 4.498317 5.214923 4.878530 2.413315 6.289203 7.524569 3.554190 7.888318 9.834239 2.405179 2.843895 1.410297 1.417783 2.471676 0.000000 9.820887 4.030998 10.940590 9.624003 10.553300 5.512584 1.382209 2.790494 4.242701 1.377748 3.711950 8.235722 7.021540 8.522746 6.201035 5.859415 7.583021 0.000000 11.488146 3.957517 12.525959 11.530831 12.058327 6.278429 2.796391 1.380757 5.079128 3.712089 1.377572 9.756428 8.675014 9.784661 7.338646 7.362890 8.632464 2.421574 0.000000 11.140227 4.548667 12.257460 10.989227 11.788617 6.487281 2.449830 2.446146 5.215899 2.457112 2.458110 9.514140 8.321862 9.726596 7.338331 7.112018 8.703285 1.419867 1.420789 0.000000 9.373057 1.844923 10.320044 9.565046 10.008764 3.979615 1.345597 1.353867 2.792208 3.540690 3.550521 7.583752 6.608903 7.516302 5.068911 5.240401 6.336388 2.303955 2.311581 2.707142 0.000000 2.924701 6.728946 4.393623 2.608691 3.725823 4.716790 6.329696 8.346493 4.876558 6.800736 10.305168 2.173552 1.094684 3.459891 3.451912 2.191135 3.937779 7.140907 8.975759 8.469430 7.061249 0.000000 2.937925 7.230198 2.653467 4.415364 3.691019 4.606239 8.341424 9.705048 5.708644 9.715279 12.004577 2.176083 3.464129 1.094157 3.453426 3.948383 2.193652 9.577138 10.782243 10.768720 8.495279 4.345774 0.000000 5.013101 4.260956 6.202705 5.085271 5.710460 2.778835 3.894437 5.803891 2.473020 4.874929 7.828707 3.418820 2.185642 3.948606 2.177540 1.094133 3.453121 4.879445 6.505323 6.148642 4.516935 2.553693 5.042229 0.000000 5.017483 5.004365 5.120687 6.204660 5.682562 2.572753 6.673325 7.618620 3.850163 8.468991 9.949317 3.413652 3.937175 2.189536 2.164989 3.449467 1.093876 8.022650 8.821514 9.046626 6.524254 5.031275 2.557161 4.334954 0.000000 2.373510 9.880305 2.682075 3.484122 1.033501 7.378996 10.448697 12.010466 8.170836 11.349680 14.142292 3.580837 4.563776 4.047562 6.031098 5.721761 5.319841 11.466481 12.906902 12.692831 10.810827 4.691671 3.785304 6.600564 5.986968 0.000000 2.375432 9.698144 3.495145 2.691341 1.033427 7.369578 9.838580 11.556337 7.916002 10.448339 13.557391 3.560249 4.041333 4.522899 5.996755 5.302166 5.675125 10.706412 12.305772 11.945746 10.354386 3.789939 4.656380 5.972028 6.550143 1.727424 0.000000 11.953110 5.641909 13.116312 11.692343 12.600935 7.539029 3.441566 3.438654 6.260747 2.748512 2.749827 10.391666 9.149974 10.683608 8.328852 8.003858 9.709223 2.199030 2.199835 1.093656 3.800793 9.203299 11.738486 6.998542 10.092130 13.532041 12.695522 0.000000 8.683388 5.087940 9.856868 8.216600 9.573936 5.642036 2.466027 4.688805 4.530392 1.017824 5.755333 7.328868 6.034907 7.880271 5.872813 5.158269 7.220124 2.059486 4.480984 3.355472 3.802865 5.921757 8.940722 4.156346 7.873052 10.527777 9.622701 3.755396 0.000000 10.376992 6.039841 11.593926 9.849748 11.179237 7.109120 3.276071 4.816936 5.898369 1.015631 5.119672 9.039491 7.718438 9.588152 7.494329 6.822945 8.872266 2.100438 4.103589 2.706503 4.391758 7.552656 10.657429 5.780127 9.473723 12.153342 11.167808 2.575710 1.762945 0.000000 13.526345 5.935171 14.602808 13.508915 14.039210 8.346566 4.821125 3.276559 7.162730 5.118133 1.015579 11.818843 10.703619 11.869229 9.423169 9.416614 10.712946 4.102062 2.099332 2.705970 4.399223 10.940944 12.867061 8.522319 10.874432 14.903351 14.238173 2.575567 6.054206 5.130408 0.000000 13.089062 4.931923 14.058379 13.282550 13.545484 7.499077 4.696636 2.472295 6.449120 5.756715 1.017819 11.295621 10.319390 11.157770 8.723151 8.960030 9.904686 4.482361 2.060801 3.357500 3.817290 10.718854 12.091765 8.200332 9.917416 14.337445 13.852300 3.757107 6.541716 6.056761 1.762626 0.000000 C10H11N7O2S2 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 0 0 0 0 314.2826999999998 AuxInfo=1/0/N:16,17,13,14,20,15,12,18,19,21,10,11,5,7,8,6,9,3,4,2,1/E:(1,2)(3,4)(8,9)(11,12)(14,15)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.2,15.2,16.2,17.2,18.1,19.1/rA:32SSO1O1NN2N2N2N2NNC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;s1;s1;s1;;;;s2s6;;;s1;s12;s12;s6;s13s15;s14s15;s7s10;s8s11;s18s19;s2s7s8;s13;s14;s16;s17;s5;s5;s20;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6868518 0.0787499 0.0725681 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= 12246 NPrTT= 61897 LenC2= 9109 LenP2D= 27982. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 7.44D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 233 233 233 233 233 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1715.27865632808 -1713.01703335985 2.261622968232 -1710.08006569350 2.936967666353 -1715.31604683667 -5.235981143176 -1715.84516806566 -0.529121228985 -1715.87100633681 -0.025838271154 -1715.96070742472 -0.089701087909 -1715.96940540949 -0.008697984771 -1715.97398733509 -0.004581925601 -1715.97447791735 -0.000490582255 -1715.97466941586 -0.000191498514 -1715.97471593521 -0.000046519350 -1715.97476170528 -0.000045770067 -1715.97479062259 -0.000028917307 -1715.97480084147 -0.000010218889 -1715.97482670523 -0.000025863759 -1715.97482742635 -0.000000721118 -1715.97482638552 0.000001040831 -1715.97482867161 -0.000002286087 -1715.97482883925 -0.000000167642 -1715.97482885568 -0.000000016434 -1715.97482885720 -0.000000001512 -1715.97482885730 -0.000000000104 -1715.97482885736 -0.000000000056 -1715.97482885731 0.000000000042 -1715.97482886 25 1.709749588405e+03 -7.538947826627e+03 2.363370455680e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 206506 IEndB= 206506 NGot= 402653184 MDV= 402525071 LenX= 402525071 LenY= 402463126 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 402652612 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 620000000 NMat= 99 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 99 NMatS0= 99 NMatT0= 0 NMatD0= 99 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.39D-14 1.01D-09 XBig12= 1.35D+03 1.88D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.39D-14 1.01D-09 XBig12= 4.92D+02 4.54D+00. 96 vectors produced by pass 2 Test12= 1.39D-14 1.01D-09 XBig12= 2.66D+00 1.96D-01. 96 vectors produced by pass 3 Test12= 1.39D-14 1.01D-09 XBig12= 5.63D-03 1.06D-02. 90 vectors produced by pass 4 Test12= 1.39D-14 1.01D-09 XBig12= 1.77D-06 1.07D-04. 23 vectors produced by pass 5 Test12= 1.39D-14 1.01D-09 XBig12= 1.63D-10 1.35D-06. 3 vectors produced by pass 6 Test12= 1.39D-14 1.01D-09 XBig12= 2.59D-14 1.92D-08. InvSVY: IOpt=1 It= 1 EMax= 5.68D-14 Solved reduced A of dimension 500 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 256.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 445.449 2.136 216.619 -13.100 0.806 108.311 784.058 21.633 514.050 -60.359 3.719 204.735 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2518.800S 2018-02-24T21:43:38.000+01:00 -88.31397 -88.11753 -18.77191 -18.77190 -14.07976 -14.05691 -14.03523 -14.02846 -14.02836 -14.00103 -13.99973 -10.00067 -10.00054 -9.99522 -9.96960 -9.96738 -9.94357 -9.94353 -9.93699 -9.93534 -9.91674 -7.90475 -7.71744 -5.92439 -5.92336 -5.92176 -5.74054 -5.73559 -5.72756 -0.98556 -0.96742 -0.92646 -0.88955 -0.87785 -0.84664 -0.82352 -0.81708 -0.79146 -0.75164 -0.72249 -0.71173 -0.69065 -0.65260 -0.60739 -0.59806 -0.58849 -0.57418 -0.53418 -0.52924 -0.50433 -0.49280 -0.48266 -0.47673 -0.46001 -0.45470 -0.44890 -0.42902 -0.42214 -0.41797 -0.41112 -0.40922 -0.40213 -0.39751 -0.39271 -0.38100 -0.37090 -0.34851 -0.33857 -0.33831 -0.32057 -0.31114 -0.27797 -0.26833 -0.25978 -0.25743 -0.25334 -0.24838 -0.24655 -0.23724 -0.22010 -0.21667 -0.21334 -0.20261 -0.19762 -0.12349 -0.08832 -0.06876 -0.06096 -0.05779 -0.04177 -0.03740 -0.01395 -0.00720 0.00532 0.01930 0.05042 0.05090 0.05297 0.08182 0.08233 0.09054 0.09359 0.10747 0.12020 0.13033 0.13720 0.14287 0.15211 0.15479 0.16322 0.17844 0.19115 0.21229 0.21843 0.22232 0.24200 0.24955 0.25136 0.25264 0.25562 0.26392 0.28894 0.30866 0.31216 0.31801 0.32064 0.32455 0.32875 0.33126 0.33970 0.34087 0.34925 0.36204 0.37021 0.37421 0.37995 0.38223 0.38866 0.39225 0.39665 0.40303 0.40425 0.41228 0.41765 0.42183 0.42284 0.42906 0.43732 0.44928 0.45537 0.46287 0.47300 0.47708 0.49615 0.49799 0.51798 0.53065 0.53342 0.53824 0.54130 0.55319 0.56102 0.57167 0.57700 0.58847 0.59565 0.61169 0.61759 0.62685 0.62995 0.64936 0.65694 0.66916 0.67792 0.68354 0.69064 0.70793 0.71365 0.73606 0.77381 0.77796 0.78414 0.78921 0.80724 0.81230 0.82347 0.83024 0.86218 0.87839 0.88791 0.90362 0.91332 0.92754 0.93079 0.94524 0.95766 0.96482 0.97613 0.98748 0.99408 1.02559 1.03079 1.05634 1.09190 1.11198 1.11830 1.15162 1.21129 1.24695 1.26368 1.32619 1.33981 1.34171 1.39392 1.42924 1.44444 1.45824 1.51706 1.52678 5.03061 5.04943 5.08899 5.09197 5.10909 5.22350 7.33953 7.36068 22.24554 22.33814 22.45419 22.49889 22.50854 22.54603 22.60059 22.67241 22.68056 22.74677 31.34396 31.37537 31.44956 31.46654 31.52809 31.54839 31.56025 41.42489 41.43475 191.57820 191.60558 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 29 30 31 32 S S O O N N N N N N N C C C C C C C C C C H H H H H H H H H H H 0.949254 0.364826 -0.538304 -0.540271 -0.718592 -0.044253 0.010585 -0.040320 -0.290288 -0.631055 -0.632157 -0.042343 -0.214851 -0.215923 0.161817 -0.256640 -0.310683 0.267127 0.253785 -0.461349 -0.390903 0.283145 0.286005 0.288556 0.268226 0.337067 0.335586 0.219090 0.334983 0.315637 0.315849 0.336394 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 16 17 18 19 20 21 S S O O N N N N N N N C C C C C C C C C C 0.949254 0.364826 -0.538304 -0.540271 -0.045938 -0.044253 0.010585 -0.040320 -0.290288 0.019564 0.020086 -0.042343 0.068293 0.070081 0.161817 0.031917 -0.042458 0.267127 0.253785 -0.242259 -0.390903 0.00000 -2.57737356e+00 1.29986552e+00 1.13042257e+00 4.45449255e+02 2.13565622e+00 2.16618855e+02 -1.30998227e+01 8.05525731e-01 1.08311204e+02 -3.4853 0.0007 0.0017 0.0020 3.7905 7.0717 8.8537 14.8902 25.0813 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 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|A|A|A|A|A|A|A|A|A|A|A|A 7.7720 14.8526 25.0805 29.9276 51.4444 89.4547 104.0417 121.4149 136.8273 139.7317 164.0725 175.7604 187.5997 203.6397 212.4574 238.6652 267.9981 285.7712 303.1455 311.8827 344.8000 385.9148 400.8338 403.9841 408.1583 415.9608 431.6830 448.5570 470.2566 485.6301 499.9112 523.1434 541.9276 543.7623 573.1400 578.4060 615.0154 630.8928 670.7426 729.3661 741.7635 745.4682 790.9129 805.1959 828.1832 842.2145 850.3379 869.0977 887.3334 907.1169 907.8401 974.1883 983.5790 991.3027 996.6216 1019.5993 1046.4879 1056.4553 1069.0801 1108.0166 1141.8574 1184.6768 1242.7014 1271.4508 1283.3174 1322.2422 1357.3752 1388.9272 1402.5494 1422.1399 1456.9718 1487.2816 1520.8381 1533.8810 1578.6054 1587.7764 1595.7086 1619.4483 1623.5392 3153.8842 3154.6545 3159.6129 3172.5105 3179.3679 3368.7428 3537.1174 3551.3458 3553.1533 3707.0001 3707.2082 6.7632 6.0010 7.3459 3.3334 8.1195 8.4224 1.5393 6.3886 8.7923 9.5087 7.5397 4.9315 6.6356 6.3831 7.8179 8.1947 2.6002 6.2076 9.1722 3.7049 6.6681 5.9481 7.4711 1.1768 1.1791 3.1476 10.5025 4.5198 3.8036 5.1652 1.1569 1.0617 3.0203 5.8392 6.3956 8.0975 7.1349 4.2649 11.9970 5.5036 3.6207 2.9415 2.0434 5.3211 2.2353 7.7829 1.2472 1.5456 5.2108 4.1743 8.2764 3.7815 1.3859 4.7261 1.3781 1.8003 2.4406 1.3643 1.4715 1.3005 1.9357 1.7727 1.8583 6.4902 1.2689 5.4163 11.0203 7.6028 3.7316 5.1574 2.2445 4.0187 5.2648 1.0854 6.5165 2.2327 7.4436 1.8215 1.4112 1.0885 1.0930 1.0891 1.0968 1.0974 1.0414 1.1003 1.0448 1.0452 1.1047 1.1047 0.0002 0.0008 0.0027 0.0018 0.0127 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