Gaussian 09 GINC-KIMIK2020 CBGUSER 000245282 EM64L-G09RevD.01 22-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 204.14389999999992 0 1 AuxInfo=1/0/N:15,11,12,9,10,13,8,6,14,7,16,5,2,3,4,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.2,16.1/rA:28O1NNN2NC3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHH/rB:;;;;s2;s2s4;;s6;s6;s8s9;s8s10;s7;s3s5s13;s8;s1s3s4;s2;s9;s10;s11;s12;s13;s15;s15;s15;s3;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6439.inp" -scrdir="/scratch/" chk=000245282.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 000245282 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 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 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 2 2 2 3 3 3 4 4 5 5 5 6 6 7 8 8 8 9 9 10 10 11 12 13 13 15 15 15 16 6 7 17 14 16 26 7 16 14 27 28 9 10 13 11 12 15 11 18 12 19 20 21 14 22 23 24 25 1.2074 1.4368 1.3906 1.0237 1.3896 1.494 1.0219 1.3578 1.3783 1.3977 1.0094 1.0073 1.4037 1.4119 1.4372 1.4039 1.4034 1.494 1.3945 1.0977 1.3938 1.0873 1.0902 1.0887 1.391 1.0804 1.0971 1.0996 1.0996 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 6 6 7 14 14 16 7 14 14 27 2 2 9 2 2 4 11 11 12 6 6 11 6 6 12 8 8 9 8 8 10 7 7 14 3 3 5 8 8 8 23 23 24 1 1 3 2 2 2 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 7 17 17 16 26 26 16 27 28 28 9 10 10 4 13 13 12 15 15 11 18 18 12 19 19 9 20 20 10 21 21 14 22 22 5 13 13 23 24 25 24 25 25 3 4 4 128.9639 115.021 116.014 121.0195 121.6714 117.2392 121.2873 118.5912 120.5194 114.9693 124.327 115.6937 119.9793 120.4557 116.9495 122.5942 119.0654 120.0529 120.8817 119.4593 121.2322 119.3085 119.8026 120.8973 119.3001 121.0939 119.844 119.0621 120.5996 120.017 119.3834 118.5482 120.6874 120.757 118.459 119.6174 121.8854 112.8308 111.1754 111.2059 107.0661 107.0673 107.2012 114.2063 128.8727 116.9204 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 17 17 6 6 17 17 16 16 26 26 14 14 26 26 16 16 7 7 27 27 28 28 2 2 10 10 2 2 9 9 2 2 4 4 12 12 15 15 11 11 15 15 11 11 11 12 12 12 6 6 18 18 6 6 19 19 7 7 22 22 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 6 6 6 6 7 7 7 7 14 14 14 14 16 16 16 16 7 7 16 16 14 14 14 14 9 9 9 9 10 10 10 10 13 13 13 13 11 11 11 11 12 12 12 12 15 15 15 15 15 15 11 11 11 11 12 12 12 12 14 14 14 14 9 10 9 10 4 13 4 13 5 13 5 13 1 4 1 4 2 13 1 3 3 13 3 13 11 18 11 18 12 19 12 19 14 22 14 22 9 20 9 20 10 21 10 21 23 24 25 23 24 25 8 20 8 20 8 21 8 21 3 5 3 5 0.3541 -179.7059 179.9536 -0.1064 -0.045 -179.7906 -179.6412 0.6133 -176.5498 1.2434 0.3241 178.1173 179.4487 -0.8135 2.441 -177.8213 179.8127 -0.4565 -179.8974 0.4098 -168.9905 13.2689 -17.4245 164.8349 179.9253 -0.1085 -0.0123 179.9539 -179.9294 0.0919 0.0134 -179.9653 -179.4016 -0.3839 0.8587 179.8765 0.007 -179.9772 179.982 -0.0023 -0.006 179.9807 -179.9807 0.0059 179.6727 -60.025 59.347 -0.3529 119.9495 -120.6785 0.0021 179.9865 -179.9647 0.0197 -0.0042 -179.9909 179.9749 -0.0118 -1.2347 176.4804 179.7482 -2.5367 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 147 168 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 37500 LenC2= 6391 LenP2D= 21270. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 5.97D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 147 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00243 0.00847 0.00973 0.01146 0.01211 0.01276 0.01516 0.01543 0.01759 0.01793 0.01819 0.01898 0.01963 0.01995 0.02049 0.02059 0.02063 0.02088 0.02105 0.02116 0.02120 0.02745 0.06211 0.07172 0.07226 0.15030 0.15990 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16004 0.16044 0.16096 0.16220 0.21954 0.22407 0.22994 0.23283 0.23709 0.23942 0.24055 0.24978 0.25015 0.25666 0.25947 0.29727 0.33714 0.33725 0.33816 0.34097 0.34252 0.34817 0.35002 0.35247 0.36329 0.37541 0.38990 0.40836 0.41390 0.43620 0.43806 0.44129 0.44334 0.45056 0.45103 0.45497 0.45655 0.46161 0.46548 0.46851 0.48624 0.50916 0.54173 0.61273 0.88244 RFO step: Lambda=-3.29699114D-07. 1 2 3 0.00128296 0.00000212 0.00000000 0.00001637 0.00001627 0.00001627 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 2.38581 2.69091 2.62587 1.93098 2.61219 2.75425 1.93372 2.55988 2.61392 2.61364 1.91964 1.92101 2.68583 2.68624 2.72640 2.68206 2.67880 2.87087 2.66346 2.06228 2.66346 2.07670 2.07370 2.07244 2.64055 2.06502 2.08616 2.09119 2.09105 2.28870 1.99188 2.00261 2.15940 2.12929 1.99449 2.09349 2.09055 2.12836 2.06424 2.16837 2.03676 2.07806 2.08349 2.03545 2.16425 2.05009 2.11389 2.11921 2.08264 2.07152 2.12902 2.10442 2.09314 2.08563 2.13626 2.08033 2.06660 2.11490 2.08689 2.08140 2.05002 2.12987 2.10330 2.05763 2.06306 2.16250 1.94603 1.94417 1.94410 1.87944 1.87945 1.86697 2.04441 2.20262 2.03615 -0.00155 3.14035 3.13919 -0.00209 0.00048 3.14140 -3.14025 0.00066 3.13947 -0.00168 -0.00148 3.14055 -3.13964 0.00283 0.00136 -3.13935 3.14017 -0.00070 3.14101 -0.00155 3.13397 -0.00809 -0.00005 3.14108 3.14150 -0.00050 -0.00041 3.14078 -3.14152 -0.00029 0.00037 -3.14159 -3.13900 0.00389 0.00188 -3.13842 0.00016 -3.14120 3.14135 0.00000 -0.00020 -3.14138 -3.14140 0.00061 3.13268 -1.05039 1.03259 -0.00933 2.09079 -2.10942 0.00015 3.14151 -3.14102 0.00033 -0.00006 3.14112 -3.14129 -0.00011 -0.00063 3.14143 3.13969 -0.00144 0.00021 -0.00003 0.00002 0.00002 -0.00002 -0.00003 0.00000 0.00007 -0.00018 0.00002 -0.00004 -0.00005 0.00002 -0.00003 -0.00004 -0.00005 -0.00005 -0.00005 -0.00011 0.00003 -0.00008 -0.00002 -0.00001 -0.00001 0.00006 -0.00004 -0.00002 -0.00002 -0.00002 0.00000 0.00001 -0.00001 -0.00004 0.00006 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00002 0.00002 -0.00004 0.00003 0.00000 -0.00003 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00002 0.00005 -0.00001 -0.00004 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00011 0.00004 0.00008 0.00000 0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00002 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00004 0.00005 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00003 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00043 -0.00029 0.00011 0.00007 -0.00040 0.00009 0.00003 0.00000 -0.00069 0.00000 -0.00004 0.00001 0.00021 -0.00002 -0.00013 -0.00014 -0.00001 0.00008 -0.00019 0.00005 -0.00015 -0.00001 0.00001 -0.00003 0.00025 -0.00014 -0.00010 -0.00009 -0.00010 -0.00001 0.00014 -0.00013 -0.00017 0.00049 -0.00033 0.00010 -0.00010 -0.00020 -0.00001 -0.00001 0.00019 -0.00018 -0.00007 0.00008 -0.00002 -0.00007 0.00017 -0.00011 0.00004 -0.00035 0.00030 0.00008 -0.00012 0.00004 0.00008 0.00001 -0.00009 0.00005 -0.00002 -0.00002 -0.00022 0.00027 -0.00005 0.00005 0.00017 -0.00023 -0.00020 -0.00009 -0.00010 0.00017 0.00017 0.00009 -0.00064 0.00050 0.00014 0.00019 0.00016 0.00007 0.00004 -0.00118 -0.00096 -0.00106 -0.00084 0.00131 0.00071 0.00155 0.00095 -0.00073 -0.00137 -0.00096 -0.00159 0.00047 0.00023 0.00015 0.00085 0.00488 0.00552 0.00070 0.00133 0.00006 -0.00001 0.00008 0.00002 0.00003 -0.00001 0.00001 -0.00004 -0.00113 -0.00259 -0.00091 -0.00236 -0.00001 0.00000 -0.00001 0.00001 0.00010 0.00004 0.00010 0.00004 -0.00022 -0.00022 -0.00023 -0.00022 -0.00022 -0.00023 -0.00008 -0.00010 -0.00001 -0.00003 -0.00010 -0.00004 -0.00006 0.00001 0.00040 -0.00024 0.00184 0.00120 -0.00004 0.00010 -0.00005 -0.00003 0.00016 0.00015 -0.00004 0.00013 -0.00004 0.00012 0.00000 -0.00007 -0.00007 -0.00003 -0.00003 0.00003 -0.00005 -0.00017 -0.00006 0.00003 -0.00002 -0.00001 -0.00002 0.00000 0.00003 0.00003 0.00003 0.00004 0.00004 0.00007 -0.00004 -0.00003 -0.00004 0.00006 -0.00002 0.00001 0.00003 0.00006 -0.00009 0.00006 -0.00017 0.00011 0.00006 0.00008 -0.00014 0.00013 -0.00010 -0.00004 -0.00002 0.00019 -0.00016 -0.00005 0.00009 -0.00004 -0.00010 0.00005 0.00005 -0.00007 0.00008 0.00000 0.00025 -0.00010 -0.00015 0.00025 -0.00016 -0.00009 0.00006 -0.00003 0.00001 -0.00003 -0.00002 0.00001 0.00002 -0.00011 0.00008 0.00064 0.00072 0.00046 0.00053 -0.00069 -0.00046 -0.00050 -0.00028 0.00033 0.00058 0.00026 0.00050 -0.00052 -0.00067 -0.00045 -0.00061 0.00034 0.00010 0.00015 0.00031 0.00125 0.00098 0.00055 0.00029 0.00013 0.00045 0.00005 0.00037 -0.00021 -0.00004 -0.00013 0.00003 -0.00044 -0.00089 -0.00020 -0.00065 0.00005 -0.00010 0.00005 -0.00009 -0.00013 -0.00001 -0.00014 -0.00001 -0.00027 -0.00029 -0.00028 -0.00026 -0.00029 -0.00028 -0.00001 0.00014 -0.00034 -0.00019 0.00018 0.00005 0.00001 -0.00011 -0.00013 0.00013 0.00030 0.00057 0.00038 -0.00018 0.00007 0.00004 -0.00025 0.00024 -0.00001 0.00013 -0.00074 0.00012 -0.00004 -0.00006 0.00014 -0.00005 -0.00016 -0.00010 -0.00007 -0.00010 -0.00025 0.00008 -0.00017 -0.00002 0.00000 -0.00003 0.00027 -0.00011 -0.00007 -0.00006 -0.00006 0.00006 0.00010 -0.00016 -0.00021 0.00056 -0.00035 0.00010 0.00004 -0.00003 0.00001 0.00005 0.00002 -0.00007 -0.00001 0.00016 -0.00016 0.00006 0.00008 -0.00014 0.00002 -0.00016 0.00014 0.00003 -0.00002 0.00000 -0.00002 0.00006 -0.00005 -0.00003 0.00005 -0.00003 0.00003 0.00017 -0.00020 0.00030 0.00001 -0.00031 -0.00015 -0.00012 -0.00009 0.00013 0.00014 0.00011 -0.00061 0.00039 0.00022 0.00083 0.00088 0.00052 0.00058 -0.00187 -0.00142 -0.00156 -0.00112 0.00164 0.00129 0.00181 0.00145 -0.00126 -0.00204 -0.00141 -0.00220 0.00081 0.00033 0.00030 0.00116 0.00613 0.00650 0.00125 0.00162 0.00018 0.00044 0.00013 0.00038 -0.00018 -0.00005 -0.00013 0.00000 -0.00158 -0.00348 -0.00111 -0.00301 0.00003 -0.00009 0.00004 -0.00008 -0.00003 0.00003 -0.00004 0.00002 -0.00050 -0.00051 -0.00051 -0.00049 -0.00050 -0.00051 -0.00009 0.00004 -0.00035 -0.00022 0.00008 0.00002 -0.00005 -0.00010 0.00027 -0.00011 0.00214 0.00176 2.38619 2.69072 2.62594 1.93102 2.61195 2.75449 1.93370 2.56001 2.61318 2.61376 1.91960 1.92096 2.68597 2.68620 2.72624 2.68195 2.67874 2.87078 2.66321 2.06236 2.66329 2.07668 2.07370 2.07242 2.64082 2.06491 2.08609 2.09114 2.09099 2.28876 1.99198 2.00245 2.15919 2.12985 1.99415 2.09359 2.09060 2.12833 2.06426 2.16842 2.03677 2.07799 2.08348 2.03561 2.16409 2.05016 2.11396 2.11906 2.08266 2.07136 2.12916 2.10445 2.09311 2.08563 2.13624 2.08039 2.06655 2.11487 2.08694 2.08137 2.05005 2.13004 2.10310 2.05793 2.06307 2.16219 1.94588 1.94405 1.94401 1.87957 1.87960 1.86708 2.04380 2.20301 2.03637 -0.00073 3.14123 3.13971 -0.00152 -0.00138 3.13997 3.14137 -0.00046 3.14111 -0.00039 0.00032 -3.14118 -3.14090 0.00079 -0.00005 -3.14155 3.14098 -0.00036 3.14131 -0.00039 3.14010 -0.00159 0.00120 -3.14048 -3.14150 -0.00006 -0.00028 3.14116 3.14149 -0.00034 0.00024 -3.14159 -3.14058 0.00041 0.00077 -3.14143 0.00019 -3.14129 3.14140 -0.00009 -0.00023 -3.14135 -3.14143 0.00063 3.13218 -1.05090 1.03207 -0.00981 2.09029 -2.10992 0.00006 3.14155 -3.14137 0.00011 0.00001 3.14114 -3.14134 -0.00021 -0.00036 3.14132 -3.14136 0.00033 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000214 0.000036 0.008365 0.001283 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.619851e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 2 2 2 3 3 3 4 4 5 5 5 6 6 7 8 8 8 9 9 10 10 11 12 13 13 15 15 15 16 6 7 17 14 16 26 7 16 14 27 28 9 10 13 11 12 15 11 18 12 19 20 21 14 22 23 24 25 1.2625 1.424 1.3896 1.0218 1.3823 1.4575 1.0233 1.3546 1.3832 1.3831 1.0158 1.0166 1.4213 1.4215 1.4427 1.4193 1.4176 1.5192 1.4094 1.0913 1.4094 1.0989 1.0974 1.0967 1.3973 1.0928 1.1039 1.1066 1.1065 -DE/DX = 0.0002|-DE/DX = 0.0|-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 = -0.0002|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 6 6 7 14 14 16 7 14 14 27 2 2 9 2 2 4 11 11 12 6 6 11 6 6 12 8 8 9 8 8 10 7 7 14 3 3 5 8 8 8 23 23 24 1 1 3 2 2 2 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 7 17 17 16 26 26 16 27 28 28 9 10 10 4 13 13 12 15 15 11 18 18 12 19 19 9 20 20 10 21 21 14 22 22 5 13 13 23 24 25 24 25 25 3 4 4 131.1329 114.126 114.741 123.7246 121.9994 114.276 119.948 119.7799 121.9463 118.2725 124.2385 116.6975 119.064 119.3751 116.6226 124.0023 117.4617 121.1167 121.4216 119.3265 118.6895 121.984 120.5743 119.9279 119.4978 122.3987 119.1941 118.4072 121.1748 119.57 119.2552 117.4573 122.0326 120.5101 117.8935 118.2045 123.902 111.4994 111.3926 111.3888 107.6838 107.6848 106.9696 117.1362 126.2007 116.6631 -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|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 7 7 17 17 6 6 17 17 16 16 26 26 14 14 26 26 16 16 7 7 27 27 28 28 2 2 10 10 2 2 9 9 2 2 4 4 12 12 15 15 11 11 15 15 11 11 11 12 12 12 6 6 18 18 6 6 19 19 7 7 22 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 6 6 6 6 7 7 7 7 14 14 14 14 16 16 16 16 7 7 16 16 14 14 14 14 9 9 9 9 10 10 10 10 13 13 13 13 11 11 11 11 12 12 12 12 15 15 15 15 15 15 11 11 11 11 12 12 12 12 14 14 14 9 10 9 10 4 13 4 13 5 13 5 13 1 4 1 4 2 13 1 3 3 13 3 13 11 18 11 18 12 19 12 19 14 22 14 22 9 20 9 20 10 21 10 21 23 24 25 23 24 25 8 20 8 20 8 21 8 21 3 5 3 -0.089 179.9289 179.8622 -0.12 0.0276 179.9888 180.0767 0.0379 179.8786 -0.0963 -0.0849 -180.0599 -179.8881 0.1621 0.078 -179.8717 179.9182 -0.04 179.9664 -0.089 179.5633 -0.4634 -0.0027 -180.0293 -180.0053 -0.0285 -0.0235 179.9533 180.0044 -0.0166 0.0212 -179.9998 -179.8516 0.2227 0.1077 -179.8181 0.0089 -179.9774 179.9863 0.0 -0.0114 -179.9879 -179.9887 0.0348 179.4892 -60.1831 59.1628 -0.5343 119.7934 -120.8607 0.0086 179.995 -179.9674 0.019 -0.0035 179.973 -179.9827 -0.0061 -0.036 179.9907 -180.109 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 204.14389999999992 AuxInfo=1/0/N:15,11,12,9,10,13,8,6,14,7,16,5,2,3,4,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.2,16.1/rA:28O1NNN2NC3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHH/rB:;;;;s2;s2s4;;s6;s6;s8s9;s8s10;s7;s3s5s13;s8;s1s3s4;s2;s9;s10;s11;s12;s13;s15;s15;s15;s3;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.715302 0.000000 2.273598 4.154800 0.000000 2.333772 2.385669 2.448817 0.000000 4.667694 4.847130 2.394950 4.230761 0.000000 5.206285 1.436849 5.208206 2.982818 6.219079 0.000000 3.533289 1.390571 2.765279 1.357809 3.731469 2.551682 0.000000 7.109205 4.243978 7.723491 5.300680 8.995111 2.810009 5.275402 0.000000 4.711894 2.511922 5.326622 2.883969 6.809897 1.403727 3.103854 2.436789 0.000000 6.617545 2.411872 6.496605 4.372849 7.222236 1.411903 3.753063 2.429769 2.438155 0.000000 5.819898 3.764692 6.672494 4.223840 8.204195 2.416735 4.492550 1.403934 1.394527 2.795085 0.000000 7.437970 3.702884 7.633755 5.346978 8.548261 2.427446 4.962567 1.403392 2.806093 1.393846 2.419687 0.000000 4.046638 2.410543 2.403461 2.451860 2.437713 3.798381 1.437199 6.594841 4.524325 4.791862 5.903750 6.111659 0.000000 3.545707 3.677413 1.389639 2.834522 1.397700 4.973913 2.431308 7.702867 5.455648 6.088519 6.849288 7.361167 1.391014 0.000000 8.323677 5.737801 9.125847 6.682911 10.476475 4.303901 6.750066 1.493952 3.799556 3.801648 2.510715 2.520641 8.084340 9.170947 0.000000 1.207391 3.656235 1.494046 1.378341 3.778145 4.361149 2.384815 6.592580 4.156145 5.748472 5.423917 6.715382 2.848027 2.510599 7.923365 0.000000 5.567289 1.023739 4.668751 3.280227 4.858997 2.087310 2.056810 4.724865 3.382063 2.505799 4.503914 3.897679 2.516985 3.901891 6.192029 4.439698 0.000000 3.686845 2.794166 4.595407 2.180067 6.361774 2.184763 2.859425 3.423750 1.097670 3.441832 2.155971 3.903612 4.281696 4.969321 4.666261 3.281628 3.794299 0.000000 7.213467 2.618291 6.760597 4.894342 7.119581 2.179940 4.004927 3.408825 3.428600 1.087254 3.882274 2.146676 4.763388 6.134556 4.666111 6.231100 2.261644 4.350524 0.000000 5.847168 4.652680 7.043293 4.641459 8.797367 3.400954 5.173563 2.163968 2.147113 3.885236 1.090157 3.409716 6.609758 7.411940 2.716929 5.674125 5.474021 2.461405 4.972431 0.000000 8.508766 4.560260 8.606768 6.377763 9.359845 3.411935 5.886730 2.164156 3.894820 2.148794 3.409627 1.088737 6.935183 8.237266 2.735975 7.752936 4.566452 4.992349 2.460121 4.314181 0.000000 5.126996 2.637136 3.388647 3.419931 2.694629 4.070078 2.194904 6.864449 5.052518 4.787368 6.374304 6.169823 1.080371 2.153878 8.355384 3.927600 2.297939 5.012256 4.513847 7.192977 6.864212 0.000000 9.247118 6.235356 9.884555 7.468783 11.061367 4.842956 7.374867 2.169677 4.605068 4.038102 3.440259 2.647035 8.635136 9.805805 1.097120 8.761196 6.533252 5.562527 4.708628 3.788819 2.400854 8.783236 0.000000 8.452072 6.225499 9.401023 6.966881 10.853447 4.808202 7.147989 2.151271 4.150566 4.444497 2.830761 3.248860 8.508842 9.532769 1.099648 8.143826 6.741337 4.897546 5.335482 2.773187 3.498642 8.840322 1.766641 0.000000 8.452851 6.225953 9.400723 6.966764 10.866091 4.808851 7.148236 2.151600 4.148071 4.448061 2.826701 3.253314 8.508071 9.534313 1.099582 8.144429 6.743559 4.893654 5.340609 2.765393 3.505670 8.840245 1.766602 1.770160 0.000000 2.464735 5.175451 1.021872 3.354672 2.616977 6.202761 3.785463 8.655097 6.234959 7.507754 7.548443 8.623292 3.339450 2.113406 10.029615 2.161939 5.679142 5.426324 7.781778 7.835320 9.608738 4.249105 10.822621 10.265997 10.272085 0.000000 5.557828 4.970189 3.297016 4.817018 1.009362 6.395830 4.064840 9.204685 7.163988 7.242887 8.545420 8.612417 2.642664 2.079100 10.697884 4.581811 4.773409 6.852447 6.991001 9.231667 9.338481 2.480333 11.196648 11.135060 11.121726 3.609928 0.000000 4.789254 5.724170 2.614372 4.812217 1.007319 7.056542 4.523464 9.795634 7.535288 8.121723 8.926145 9.423868 3.334266 2.097197 11.263330 4.101970 5.805941 6.986028 8.066901 9.444243 10.266875 3.676493 11.893835 11.623907 11.602406 2.440736 1.700562 0.000000 1.3993065 0.2374368 0.2032662 -10.01457 -10.01181 -9.99141 -9.94330 -9.90553 -9.89877 -9.89833 -9.89382 -9.88734 -9.88214 -9.87927 -0.97246 -0.90782 -0.88867 -0.83923 -0.80657 -0.77163 -0.71334 -0.68906 -0.67156 -0.63054 -0.59378 -0.58896 -0.54902 -0.53145 -0.52713 -0.51054 -0.48826 -0.47450 -0.46201 -0.42469 -0.40954 -0.40569 -0.40096 -0.39607 -0.37337 -0.36937 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1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 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 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13241 0.85929 0.97113 0.81941 1.29578 1.07536 1.05314 0.41150 0.22328 0.36024 1.15910 0.83116 0.81796 0.76589 0.96419 0.99701 1.16065 0.13155 0.19077 0.45034 1.15922 0.83106 0.83005 0.75032 0.98151 0.97324 1.14327 0.23239 0.12732 0.44593 1.15957 0.83048 0.86939 0.73159 1.06469 0.96422 0.95509 0.22708 0.01660 0.30329 1.15907 0.83134 0.81974 0.74778 0.95837 0.99801 1.19604 0.17833 0.23279 0.51782 1.17438 0.81407 0.76489 0.31209 0.81313 0.93349 0.83116 -0.08243 -0.16589 0.16233 1.17443 0.81422 0.77882 0.24447 0.87916 0.88282 0.78118 0.02699 -0.02316 0.15943 1.17437 0.81405 0.75830 0.35638 0.91056 0.90535 0.78307 -0.14978 -0.20082 0.16494 1.17433 0.81401 0.75302 0.54458 0.96162 0.90463 0.77289 0.05493 0.11267 0.21520 1.17431 0.81408 0.74758 0.53349 0.92417 0.91095 0.80974 0.11473 0.17883 0.25877 1.17436 0.81399 0.75036 0.55941 0.92606 0.92362 0.77980 0.02981 0.18298 0.24036 1.17437 0.81404 0.75261 0.52755 0.92848 0.91300 0.78698 0.16293 0.13275 0.23855 1.17410 0.81431 0.72934 0.51161 0.87572 0.91342 0.92121 0.03521 0.22013 0.31697 1.17447 0.81422 0.78099 0.18795 0.90166 0.83684 0.78755 -0.01324 -0.04005 0.14214 1.17416 0.81430 0.72441 0.72226 0.88852 0.93269 0.92824 0.15982 0.24690 0.23292 1.17449 0.81424 0.79333 0.19094 0.84122 0.87020 0.79955 0.26064 0.08254 0.15868 0.49865 0.20159 0.49930 0.16391 0.52127 0.25912 0.51872 0.24457 0.52048 0.24539 0.51749 0.26001 0.51461 0.26392 0.51093 0.25840 0.51100 0.25863 0.48918 0.19427 0.49710 0.18255 0.49940 0.19063 -3.3810 -6.8247 -1.3716 7.7388 -53.3354 -91.7808 -100.2016 17.2835 -0.8232 -0.6592 28.4372 -10.0082 -18.4289 17.2835 -0.8232 -0.6592 -179.8863 -62.8529 -49.3131 8.6916 -50.0478 2.4283 1.4827 -1.5138 -38.5666 16.0371 -4190.9921 -928.2075 -222.0227 172.5527 -49.8389 107.9644 -140.9386 99.4292 -137.7409 -997.4267 -1046.4657 -209.0691 -41.1936 73.1359 -9.1770 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 0 204.14389999999992 AuxInfo=1/0/N:15,11,12,9,10,13,8,6,14,7,16,5,2,3,4,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.2,16.1/rA:28O1NNN2NC3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHH/rB:;;;;s2;s2s4;;s6;s6;s8s9;s8s10;s7;s3s5s13;s8;s1s3s4;s2;s9;s10;s11;s12;s13;s15;s15;s15;s3;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.726667 0.000000 2.323099 4.105474 0.000000 2.360107 2.369078 2.418047 0.000000 4.689718 4.861609 2.369081 4.227687 0.000000 5.236701 1.423968 5.175843 2.992677 6.229363 0.000000 3.560347 1.389552 2.716567 1.354629 3.731966 2.561586 0.000000 7.197090 4.287856 7.762793 5.376597 9.065085 2.866320 5.345556 0.000000 4.755808 2.514978 5.331024 2.920996 6.847427 1.421279 3.140319 2.478823 0.000000 6.657665 2.422226 6.469679 4.391751 7.240491 1.421499 3.771868 2.462625 2.450225 0.000000 5.889706 3.777990 6.700393 4.282386 8.256201 2.443125 4.541968 1.419285 1.409444 2.802183 0.000000 7.499821 3.727833 7.633538 5.390674 8.586273 2.458738 5.002674 1.417562 2.829004 1.409444 2.424762 0.000000 4.109369 2.410209 2.385172 2.470311 2.453836 3.797073 1.442749 6.653529 4.560806 4.790505 5.950154 6.132537 0.000000 3.607222 3.674718 1.382314 2.846980 1.383080 4.977280 2.427571 7.771318 5.496313 6.093997 6.905643 7.390657 1.397317 0.000000 8.442155 5.806921 9.197609 6.788998 10.573436 4.385488 6.847089 1.519201 3.868136 3.860098 2.559471 2.561815 8.169632 9.268228 0.000000 1.262517 3.638763 1.457488 1.383227 3.739616 4.375581 2.370474 6.683618 4.206044 5.770186 5.502469 6.767334 2.851979 2.504436 8.048786 0.000000 5.574565 1.021831 4.606608 3.256458 4.866033 2.064295 2.040463 4.756640 3.379087 2.503130 4.507135 3.910517 2.490136 3.879747 6.248788 4.409226 0.000000 3.724452 2.755142 4.588008 2.196155 6.371469 2.167996 2.860996 3.473135 1.091313 3.433119 2.192476 3.920206 4.294156 4.990085 4.751164 3.323536 3.752528 0.000000 7.247204 2.629051 6.715342 4.902891 7.120270 2.187939 4.010923 3.451352 3.448692 1.098943 3.901085 2.172448 4.738904 6.117370 4.733314 6.235963 2.256928 4.342723 0.000000 5.920332 4.667394 7.085691 4.705942 8.856267 3.429803 5.227178 2.176677 2.159242 3.899490 1.097356 3.422389 6.666712 7.479954 2.760984 5.765526 5.480825 2.509856 4.998412 0.000000 8.575969 4.589765 8.604856 6.423987 9.394856 3.446153 5.926995 2.178665 3.925628 2.167960 3.424543 1.096689 6.950338 8.261857 2.772020 7.805966 4.583221 5.016764 2.486505 4.337199 0.000000 5.202126 2.663819 3.384111 3.453665 2.731362 4.079409 2.224429 6.924430 5.098993 4.790228 6.424611 6.191289 1.092759 2.167264 8.439097 3.944293 2.295475 5.033583 4.488222 7.254244 6.875718 0.000000 9.351445 6.284928 9.930363 7.554204 11.131885 4.903851 7.448560 2.180817 4.658855 4.076074 3.476834 2.669077 8.690685 9.874278 1.103946 8.864312 6.568922 5.629781 4.753889 3.831315 2.417569 8.833838 0.000000 8.585992 6.300785 9.489596 7.086630 10.968296 4.896198 7.255611 2.181513 4.226736 4.507525 2.889463 3.293805 8.606362 9.645087 1.106612 8.287010 6.803849 4.996376 5.407343 2.829408 3.538941 8.935705 1.784787 0.000000 8.576829 6.301013 9.485172 7.080956 10.967004 4.896164 7.253271 2.181408 4.222086 4.511938 2.882701 3.299785 8.605404 9.642933 1.106537 8.280293 6.806882 4.989646 5.413832 2.817174 3.548705 8.936310 1.784738 1.778706 0.000000 2.461437 5.126362 1.023280 3.308895 2.595939 6.165639 3.736898 8.685180 6.226283 7.478872 7.563887 8.618564 3.329966 2.111161 10.091573 2.097072 5.622955 5.404161 7.738506 7.862012 9.604217 4.255851 10.861622 10.347054 10.342185 0.000000 5.611502 5.024742 3.293458 4.850205 1.015829 6.441126 4.102279 9.307062 7.238037 7.293211 8.631022 8.681443 2.681468 2.083370 10.825953 4.576382 4.818394 6.896253 7.019822 9.324536 9.401586 2.532825 11.295765 11.266721 11.267897 3.607795 0.000000 4.782395 5.751801 2.592645 4.806149 1.016557 7.079147 4.533317 9.876296 7.577088 8.157600 8.984065 9.477995 3.373696 2.105748 11.370781 4.049486 5.833734 6.997014 8.090661 9.504844 10.321289 3.743454 11.978934 11.730807 11.728720 2.401831 1.744579 0.000000 1.3927549 0.2337597 0.2004173 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= 179 179 179 179 179 MxSgAt= 28 MxSgA2= 28. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F 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= 7260 NPrTT= 37500 LenC2= 6377 LenP2D= 21178. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 6.37D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 179 179 179 179 179 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -719.341971328648 -719.219528678703 0.122442649945 -719.565682929081 -0.346154250378 -719.606140669253 -0.040457740172 -719.687785948316 -0.081645279064 -719.696255760722 -0.008469812406 -719.698712312400 -0.002456551678 -719.698863531557 -0.000151219157 -719.698887055578 -0.000023524020 -719.698905994634 -0.000018939056 -719.698905430325 0.000000564309 -719.698906402786 -0.000000972461 -719.698906432943 -0.000000030157 -719.698906451534 -0.000000018591 -719.698906452538 -0.000000001004 -719.698906452641 -0.000000000102 -719.698906452665 -0.000000000025 -719.698906452630 0.000000000035 -719.698906453 18 7.166973812781e+02 -3.682586028630e+03 1.243823135377e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136812. IVT= 122382 IEndB= 122382 NGot= 939524096 MDV= 794553005 LenX= 794553005 LenY= 794518708 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.33018849e+00 -2.68504043e+00 -5.39627537e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.002291943 0.075862014 0.023554310 0.003453763 0.010460145 0.003018800 0.013924950 -0.020467421 -0.007966146 0.005127734 -0.002434712 -0.001275249 0.009583243 0.005528969 0.005168614 -0.018003869 -0.014931131 -0.003937713 -0.005386746 0.002431727 0.001739903 0.007630149 0.001330302 0.000143697 -0.011007609 0.016863235 0.005917698 -0.002712180 -0.000366046 -0.000030404 0.001651138 -0.000083246 -0.000084589 0.003194900 -0.003105812 -0.001169418 0.005911106 0.003880474 0.000847822 -0.013778302 0.002620593 -0.000662437 0.010964645 0.003650500 0.000645052 -0.008947062 -0.067254952 -0.019652211 -0.000342591 0.002497521 0.000857123 -0.000149888 -0.007234248 -0.002371216 -0.003075621 -0.006565991 -0.001960749 0.001119583 0.003849002 0.001185968 0.004288737 -0.002506298 -0.000975763 -0.001321415 -0.008514587 -0.002836048 0.001976648 -0.004072303 -0.001359119 0.001357524 0.004201814 -0.002001145 0.001575598 0.002330930 0.003945966 0.001393539 0.002920660 0.000657688 0.002700002 -0.007466570 -0.004112888 -0.008836034 0.006575429 0.002712456 0.075862014 0.013067780 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -719.708354383597 -719.708383393065 -0.000029009468 -719.708394386758 -0.000010993692 -719.708392433454 0.000001953304 -719.708394990398 -0.000002556944 -719.708394938151 0.000000052247 -719.708395010093 -0.000000071941 -719.708395011579 -0.000000001486 -719.708395011679 -0.000000000100 -719.708395011689 -0.000000000010 -719.708395012 10 7.162563804803e+02 -3.671608433436e+03 1.238571442901e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136812. IVT= 122382 IEndB= 122382 NGot= 939524096 MDV= 794553005 LenX= 794553005 LenY= 794518708 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.716123 -14.050000 -14.049166 -14.040444 -13.975689 -10.020854 -10.011696 -9.992620 -9.944794 -9.911385 -9.902862 -9.901501 -9.897191 -9.890645 -9.884199 -9.884041 -0.952584 -0.906182 -0.892274 -0.842348 -0.809659 -0.764357 -0.714838 -0.686763 -0.665589 -0.630740 -0.602274 -0.590666 -0.550190 -0.535645 -0.529514 -0.512576 -0.488921 -0.479524 -0.459850 -0.426805 -0.410025 -0.409674 -0.400132 -0.393992 -0.371571 -0.366721 -0.361754 -0.358363 -0.339912 -0.336831 -0.329705 -0.306733 -0.302369 -0.288010 -0.247279 -0.243810 -0.215597 -0.205701 -0.198812 -0.190195 -0.176609 -0.055634 -0.028648 -0.019505 -0.002494 0.020231 0.043939 0.062020 0.074718 0.086390 0.096650 0.109302 0.111884 0.114205 0.138883 0.147989 0.158771 0.161438 0.167105 0.177043 0.178755 0.189456 0.196842 0.208612 0.213858 0.232545 0.233264 0.244338 0.247853 0.256990 0.264632 0.277789 0.291247 0.293598 0.296145 0.308692 0.317174 0.324098 0.326947 0.335203 0.343785 0.346700 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1.554855 1.735298 1.616531 1.593992 1.587775 1.703977 1.686800 1.422263 1.476023 1.623192 1.487031 1.591988 1.496461 1.593069 1.525909 1.182916 1.359881 1.388620 1.412152 1.372900 1.050539 1.199049 1.140617 2.400493 1.436987 1.203926 1.497302 1.126025 1.354768 1.663131 1.574942 1.130496 2.028158 2.374363 1.836945 1.492733 1.837650 1.391757 1.869987 1.767606 1.284371 1.275406 1.256105 1.471859 2.216631 1.213385 1.204115 1.708796 1.709038 1.178453 1.511142 1.820679 1.407422 1.550820 1.929187 1.705576 0.896199 1.160087 1.309966 1.607093 1.176040 1.502148 1.170840 1.403489 1.453030 1.585065 1.239632 1.864120 1.344656 1.548205 1.411011 1.428357 2.335999 1.290234 1.373956 1.442428 1.369198 1.950670 1.845822 1.699275 1.966900 2.432643 1.430985 2.071357 1.844462 1.853538 2.574222 1.499950 1.941677 2.408872 2.565843 1.579949 2.593429 1.887236 2.270812 1.597834 2.288705 2.489700 2.851953 2.057255 2.846193 2.551236 2.446249 2.084595 3.335253 2.632617 2.285197 2.165347 2.210756 2.620118 2.324537 2.595308 2.573896 2.659639 2.610660 2.877815 2.873062 2.760027 2.834323 2.589698 3.081860 2.910180 2.787706 2.753432 2.853398 3.030355 2.776244 2.866152 2.839016 2.932267 2.630964 2.691473 2.530745 2.809869 2.738396 2.696416 2.595317 2.717152 3.082273 2.772006 2.861089 2.869273 3.707254 3.931592 3.260111 3.930052 5.110365 57.407994 57.407720 57.396009 57.399320 57.412646 57.407818 57.400258 57.383480 57.390792 57.396910 57.382716 80.073326 80.073718 80.070954 80.071326 105.846262 7.162563804803D+02 PT1804.400S 2018-01-22T14:53:55.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O N N N N C C C C C C C C C C C H H H H H H H H H H H H -0.201535 -0.468610 -0.474300 -0.122013 -0.639300 0.442775 0.281644 0.483586 -0.307854 -0.466654 -0.380760 -0.431257 -0.512017 0.427473 -0.824217 0.014175 0.299758 0.336786 0.219611 0.236710 0.234127 0.222498 0.221469 0.230664 0.230378 0.316545 0.320345 0.309970 0.00000 -10.02085 -10.01170 -9.99262 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.71612 -14.05000 -14.04917 -14.04044 -13.97569 -10.02085 -10.01170 -9.99262 -9.94479 -9.91139 -9.90286 -9.90150 -9.89719 -9.89065 -9.88420 -9.88404 -0.95258 -0.90618 -0.89227 -0.84235 -0.80966 -0.76436 -0.71484 -0.68676 -0.66559 -0.63074 -0.60227 -0.59067 -0.55019 -0.53565 -0.52951 -0.51258 -0.48892 -0.47952 -0.45985 -0.42680 -0.41003 -0.40967 -0.40013 -0.39399 -0.37157 -0.36672 -0.36175 -0.35836 -0.33991 -0.33683 -0.32970 -0.30673 -0.30237 -0.28801 -0.24728 -0.24381 -0.21560 -0.20570 -0.19881 -0.19020 -0.17661 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2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 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 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13252 0.85921 0.97394 0.84683 1.29811 1.03308 1.04968 0.43400 0.24393 0.37834 1.15909 0.83116 0.81873 0.75847 0.96718 1.00031 1.16110 0.12238 0.19192 0.44850 1.15917 0.83110 0.82968 0.73474 0.98839 0.98178 1.14815 0.22837 0.11355 0.43584 1.15961 0.83042 0.87282 0.73981 1.06388 0.96331 0.94711 0.21720 0.01996 0.29735 1.15901 0.83143 0.81288 0.74022 0.95541 1.00349 1.20578 0.18028 0.24946 0.52168 1.17439 0.81410 0.76419 0.32173 0.81425 0.93136 0.82506 -0.08365 -0.15984 0.16611 1.17443 0.81421 0.77953 0.24404 0.87446 0.88584 0.78446 0.02959 -0.02546 0.16109 1.17441 0.81408 0.75644 0.38609 0.89925 0.89711 0.77880 -0.14334 -0.19018 0.17079 1.17436 0.81402 0.75360 0.55462 0.95592 0.89813 0.76988 0.06489 0.11490 0.22048 1.17434 0.81410 0.74630 0.54590 0.91564 0.90345 0.80858 0.11510 0.17226 0.26289 1.17439 0.81402 0.75023 0.57075 0.91710 0.91912 0.77445 0.02337 0.17637 0.24345 1.17440 0.81407 0.75239 0.53891 0.92014 0.90737 0.78192 0.15617 0.12238 0.24248 1.17411 0.81433 0.72782 0.52417 0.87026 0.90926 0.92013 0.03945 0.21469 0.31761 1.17445 0.81424 0.78092 0.16990 0.90536 0.83544 0.79293 -0.02301 -0.04362 0.14367 1.17420 0.81432 0.72321 0.73053 0.87627 0.92839 0.92464 0.16033 0.24601 0.23375 1.17451 0.81428 0.79203 0.19858 0.83881 0.86017 0.79238 0.27635 0.07420 0.16724 0.50067 0.20097 0.50199 0.15930 0.51653 0.27328 0.51566 0.25520 0.51703 0.25576 0.51164 0.26826 0.51167 0.26900 0.50807 0.26195 0.50813 0.26208 0.48823 0.18962 0.49057 0.17750 0.49143 0.18657 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O N N N N C C C C C C C C C C C H H H H H H H H H H H H -0.249623 -0.458850 -0.450769 -0.111484 -0.659644 0.432289 0.277815 0.456552 -0.320814 -0.458557 -0.363255 -0.410236 -0.511831 0.449725 -0.811647 0.011438 0.298357 0.338706 0.210190 0.229137 0.227214 0.220102 0.219332 0.229974 0.229790 0.322152 0.331929 0.322008 0.00000 -1.55072669e+00 -2.81280569e+00 -8.24768571e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.9416 -7.1494 -2.0964 8.4288 -49.8277 -93.6760 -100.6356 18.4592 2.9390 -0.1453 31.5521 -12.2963 -19.2558 18.4592 2.9390 -0.1453 -199.6994 -65.0238 -52.8848 14.1272 -52.3116 -17.8077 0.6438 -2.4602 -42.6103 11.4550 -4117.9152 -948.5477 -225.2266 180.8738 64.4299 107.1580 -140.2446 112.8429 -137.8688 -1033.0909 -1061.4047 -213.5929 -13.0889 91.7779 -9.1183 0 -719.708395 9.499E-9 7.301E-5 23.4582011,-9.1419622,-14.316239,13.7239776,2.185065,-0.1080015 C01 [X(C11H12N4O1)] -1.5507267 -2.8128057 -0.8247686 @ -0.000092689 0.000187395 0.000079521 0.000076636 0.000003845 0.000036211 -0.000053587 0.000013496 0.000030955 -0.000178008 0.000144253 0.000088286 -0.000045734 -0.000022297 -0.000117988 -0.000027294 -0.000040417 -0.000026486 -0.000025304 -0.000074957 -0.000100974 -0.000040155 0.000006527 0.000006993 0.000146805 0.000041031 0.000003163 0.000042255 0.000028169 0.000009400 -0.000051568 -0.000042577 -0.000010541 -0.000021680 0.000010392 -0.000004297 0.000095939 -0.000037690 0.000028560 -0.000041824 0.000077944 0.000068322 0.000010823 -0.000010771 0.000000496 0.000264966 -0.000339497 -0.000176078 -0.000013493 -0.000020084 0.000012286 -0.000023591 0.000007828 0.000014354 0.000006042 0.000017074 0.000002270 -0.000005952 -0.000008177 0.000000411 -0.000015017 0.000004938 0.000001769 -0.000019417 0.000050472 -0.000032718 -0.000023351 0.000007389 0.000005750 -0.000015687 -0.000017743 0.000008978 -0.000017343 -0.000008557 -0.000014676 0.000026033 0.000029541 0.000022289 -0.000002236 0.000018462 0.000060095 0.000044431 -0.000025987 0.000003648 204.14389999999992 AuxInfo=1/0/N:15,11,12,9,10,13,8,6,14,7,16,5,2,3,4,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.2,16.1/rA:28O1NNN2NC3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHH/rB:;;;;s2;s2s4;;s6;s6;s8s9;s8s10;s7;s3s5s13;s8;s1s3s4;s2;s9;s10;s11;s12;s13;s15;s15;s15;s3;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000245282 EM64L-G09RevD.01 22-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C11H12N4O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 204.14389999999992 0 1 AuxInfo=1/0/N:15,11,12,9,10,13,8,6,14,7,16,5,2,3,4,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.2,16.1/rA:28O1NNN2NC3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHH/rB:;;;;s2;s2s4;;s6;s6;s8s9;s8s10;s7;s3s5s13;s8;s1s3s4;s2;s9;s10;s11;s12;s13;s15;s15;s15;s3;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21290.inp" -scrdir="/scratch/" chk=000245282-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000245282 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 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 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000365 0.000082 0.020661 0.006033 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.284951e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 997.0722004510 184 432 184 57 57 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 204.14389999999992 AuxInfo=1/0/N:15,11,12,9,10,13,8,6,14,7,16,5,2,3,4,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.2,16.1/rA:28O1NNN2NC3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHH/rB:;;;;s2;s2s4;;s6;s6;s8s9;s8s10;s7;s3s5s13;s8;s1s3s4;s2;s9;s10;s11;s12;s13;s15;s15;s15;s3;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.726668 0.000000 2.323099 4.105475 0.000000 2.360107 2.369079 2.418047 0.000000 4.689717 4.861610 2.369080 4.227686 0.000000 5.236702 1.423967 5.175843 2.992676 6.229363 0.000000 3.560347 1.389553 2.716567 1.354629 3.731965 2.561585 0.000000 7.197091 4.287856 7.762794 5.376597 9.065084 2.866320 5.345556 0.000000 4.755808 2.514978 5.331025 2.920996 6.847427 1.421279 3.140319 2.478823 0.000000 6.657665 2.422226 6.469679 4.391751 7.240491 1.421499 3.771868 2.462626 2.450226 0.000000 5.889706 3.777989 6.700393 4.282386 8.256201 2.443125 4.541967 1.419284 1.409444 2.802183 0.000000 7.499822 3.727833 7.633539 5.390675 8.586273 2.458739 5.002674 1.417563 2.829004 1.409444 2.424762 0.000000 4.109369 2.410209 2.385172 2.470311 2.453836 3.797073 1.442748 6.653529 4.560806 4.790505 5.950153 6.132537 0.000000 3.607222 3.674718 1.382313 2.846980 1.383079 4.977280 2.427571 7.771318 5.496314 6.093997 6.905642 7.390658 1.397317 0.000000 8.442155 5.806921 9.197610 6.788998 10.573435 4.385489 6.847090 1.519201 3.868136 3.860098 2.559472 2.561815 8.169631 9.268229 0.000000 1.262517 3.638763 1.457488 1.383226 3.739616 4.375580 2.370474 6.683617 4.206044 5.770185 5.502468 6.767335 2.851979 2.504436 8.048786 0.000000 5.574565 1.021830 4.606608 3.256457 4.866032 2.064295 2.040462 4.756640 3.379087 2.503130 4.507135 3.910518 2.490135 3.879747 6.248788 4.409225 0.000000 3.724452 2.755142 4.588009 2.196154 6.371468 2.167996 2.860996 3.473135 1.091312 3.433119 2.192476 3.920206 4.294155 4.990085 4.751164 3.323535 3.752528 0.000000 7.247204 2.629051 6.715342 4.902891 7.120270 2.187939 4.010923 3.451352 3.448692 1.098943 3.901085 2.172448 4.738904 6.117371 4.733314 6.235963 2.256928 4.342723 0.000000 5.920332 4.667394 7.085691 4.705942 8.856266 3.429803 5.227178 2.176677 2.159242 3.899490 1.097356 3.422389 6.666711 7.479955 2.760985 5.765526 5.480825 2.509856 4.998412 0.000000 8.575969 4.589765 8.604856 6.423987 9.394856 3.446153 5.926995 2.178666 3.925629 2.167960 3.424543 1.096689 6.950338 8.261858 2.772020 7.805966 4.583221 5.016764 2.486504 4.337199 0.000000 5.202126 2.663820 3.384111 3.453666 2.731362 4.079409 2.224430 6.924431 5.098994 4.790228 6.424611 6.191290 1.092760 2.167264 8.439098 3.944293 2.295475 5.033583 4.488223 7.254244 6.875718 0.000000 9.351445 6.284927 9.930364 7.554203 11.131885 4.903852 7.448560 2.180817 4.658855 4.076074 3.476834 2.669077 8.690684 9.874278 1.103945 8.864311 6.568922 5.629781 4.753888 3.831315 2.417568 8.833838 0.000000 8.585993 6.300784 9.489596 7.086630 10.968296 4.896198 7.255611 2.181512 4.226736 4.507525 2.889463 3.293804 8.606361 9.645087 1.106612 8.287010 6.803849 4.996376 5.407343 2.829408 3.538941 8.935705 1.784788 0.000000 8.576830 6.301013 9.485172 7.080956 10.967004 4.896165 7.253271 2.181408 4.222086 4.511939 2.882701 3.299785 8.605404 9.642934 1.106538 8.280293 6.806883 4.989646 5.413832 2.817174 3.548705 8.936311 1.784739 1.778706 0.000000 2.461436 5.126362 1.023279 3.308895 2.595939 6.165639 3.736898 8.685180 6.226283 7.478872 7.563886 8.618564 3.329966 2.111161 10.091573 2.097072 5.622955 5.404160 7.738506 7.862011 9.604217 4.255851 10.861622 10.347054 10.342185 0.000000 5.611501 5.024743 3.293458 4.850205 1.015828 6.441126 4.102279 9.307062 7.238037 7.293211 8.631022 8.681443 2.681468 2.083370 10.825954 4.576382 4.818394 6.896253 7.019823 9.324536 9.401586 2.532825 11.295765 11.266721 11.267898 3.607795 0.000000 4.782394 5.751801 2.592644 4.806149 1.016557 7.079146 4.533317 9.876296 7.577088 8.157600 8.984065 9.477996 3.373696 2.105747 11.370781 4.049486 5.833734 6.997013 8.090661 9.504844 10.321289 3.743454 11.978934 11.730806 11.728720 2.401831 1.744578 0.000000 C11H12N4O 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 0 204.14389999999992 AuxInfo=1/0/N:15,11,12,9,10,13,8,6,14,7,16,5,2,3,4,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.2,16.1/rA:28O1NNN2NC3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHH/rB:;;;;s2;s2s4;;s6;s6;s8s9;s8s10;s7;s3s5s13;s8;s1s3s4;s2;s9;s10;s11;s12;s13;s15;s15;s15;s3;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3927550 0.2337597 0.2004173 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= 7260 NPrTT= 37500 LenC2= 6377 LenP2D= 21178. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 6.37D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 179 179 179 179 179 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -719.356093744207 -718.711286465692 0.644807278515 -719.330469264519 -0.619182798827 -719.658361352502 -0.327892087983 -719.663292773136 -0.004931420634 -719.705287349244 -0.041994576108 -719.708024997662 -0.002737648417 -719.708367937093 -0.000342939431 -719.708413497574 -0.000045560482 -719.708417514328 -0.000004016754 -719.708436549769 -0.000019035441 -719.708435170542 0.000001379227 -719.708437010192 -0.000001839650 -719.708437006428 0.000000003764 -719.708437035954 -0.000000029526 -719.708437040705 -0.000000004751 -719.708437040752 -0.000000000047 -719.708437040787 -0.000000000035 -719.708437040777 0.000000000010 -719.708437041 19 7.162560767116e+02 -3.671607659307e+03 1.238570945104e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=148137116. IVT= 122686 IEndB= 122686 NGot= 939524096 MDV= 794552701 LenX= 794552701 LenY= 794518404 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523628 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=148022836. 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 8.32D-15 1.15D-09 XBig12= 6.84D+02 2.11D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 8.32D-15 1.15D-09 XBig12= 1.11D+02 1.93D+00. 84 vectors produced by pass 2 Test12= 8.32D-15 1.15D-09 XBig12= 4.98D-01 7.15D-02. 84 vectors produced by pass 3 Test12= 8.32D-15 1.15D-09 XBig12= 2.45D-04 1.84D-03. 65 vectors produced by pass 4 Test12= 8.32D-15 1.15D-09 XBig12= 3.63D-08 2.79D-05. 12 vectors produced by pass 5 Test12= 8.32D-15 1.15D-09 XBig12= 3.43D-12 1.86D-07. 2 vectors produced by pass 6 Test12= 8.32D-15 1.15D-09 XBig12= 7.72D-16 2.98D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 415 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 172.16 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 285.569 -2.745 165.357 0.008 0.011 65.560 479.274 8.991 374.233 0.017 0.032 97.949 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1339.800S 2018-01-22T14:59:39.000+01:00 -18.71613 -14.04999 -14.04917 -14.04045 -13.97571 -10.02086 -10.01171 -9.99264 -9.94480 -9.91139 -9.90287 -9.90151 -9.89720 -9.89066 -9.88421 -9.88404 -0.95259 -0.90618 -0.89228 -0.84235 -0.80967 -0.76437 -0.71484 -0.68676 -0.66559 -0.63074 -0.60228 -0.59067 -0.55019 -0.53565 -0.52952 -0.51258 -0.48892 -0.47953 -0.45986 -0.42681 -0.41003 -0.40968 -0.40013 -0.39400 -0.37157 -0.36673 -0.36176 -0.35837 -0.33992 -0.33683 -0.32970 -0.30673 -0.30238 -0.28801 -0.24728 -0.24381 -0.21560 -0.20571 -0.19882 -0.19020 -0.17661 -0.05564 -0.02865 -0.01951 -0.00250 0.02023 0.04393 0.06202 0.07472 0.08639 0.09663 0.10930 0.11188 0.11420 0.13888 0.14799 0.15877 0.16142 0.16710 0.17703 0.17875 0.18944 0.19684 0.20859 0.21386 0.23254 0.23324 0.24433 0.24785 0.25697 0.26462 0.27778 0.29123 0.29354 0.29612 0.30867 0.31715 0.32409 0.32698 0.33519 0.34377 0.34668 0.35043 0.35950 0.36855 0.37351 0.37816 0.37906 0.40233 0.41176 0.41212 0.41432 0.42447 0.42703 0.43381 0.45003 0.45879 0.45996 0.48883 0.48932 0.51007 0.51494 0.52311 0.53844 0.54702 0.54785 0.55378 0.60022 0.62327 0.63638 0.65178 0.66793 0.67160 0.69468 0.72760 0.74596 0.75545 0.76544 0.79714 0.79753 0.81255 0.86174 0.86817 0.87050 0.88439 0.90260 0.90855 0.92989 0.93944 0.96491 0.96552 0.98550 1.02210 1.03748 1.05041 1.06573 1.06961 1.07259 1.08538 1.11150 1.17028 1.21162 1.26740 1.27634 1.29860 1.31699 1.38510 1.40247 1.46022 1.48433 1.56366 1.67549 22.28603 22.34759 22.44280 22.50858 22.56141 22.58783 22.62449 22.66634 22.68647 22.71992 22.79597 31.41299 31.48978 31.50826 31.58254 41.56412 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O N N N N C C C C C C C C C C C H H H H H H H H H H H H -0.249660 -0.458789 -0.450825 -0.111455 -0.659587 0.432373 0.277407 0.456493 -0.320806 -0.458539 -0.363270 -0.410229 -0.511863 0.449715 -0.811602 0.011754 0.298355 0.338720 0.210175 0.229157 0.227221 0.220115 0.219329 0.229968 0.229780 0.322157 0.331915 0.321989 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 O N N N N C C C C C C C C C C C -0.249660 -0.160434 -0.128668 -0.111455 -0.005683 0.432373 0.277407 0.456493 0.017914 -0.248363 -0.134113 -0.183009 -0.291747 0.449715 -0.132525 0.011754 0.00000 1.58914582e+00 -2.91045985e+00 9.43617752e-03 2.85568985e+02 -2.74486273e+00 1.65357143e+02 7.51833471e-03 1.08328678e-02 6.55595253e+01 -30.8493 0.0007 0.0009 0.0010 3.2098 7.9794 12.8264 43.0753 51.5154 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -29.8683 42.9697 51.3342 90.7890 123.1168 147.2848 206.0568 212.1467 226.5438 249.3345 254.9424 338.3327 341.1022 353.7381 411.5296 421.0229 500.6062 510.9475 512.7888 524.5821 585.1623 599.6923 604.0167 633.8772 646.7602 673.9687 717.9733 718.9829 736.7118 758.0138 768.2726 816.4821 834.8590 863.8968 905.3902 937.8070 972.7440 986.5072 1008.3819 1009.0915 1028.4244 1046.7767 1063.1139 1122.9166 1171.8200 1187.5285 1196.5732 1222.2980 1266.4188 1300.0133 1317.0587 1353.2805 1393.8774 1398.4108 1420.7801 1458.8628 1469.4388 1475.6223 1507.3970 1532.8403 1556.9061 1599.6659 1623.9193 1632.7383 1638.8299 1661.1376 2973.4332 3050.6231 3079.4108 3095.7147 3123.0798 3133.1735 3163.2843 3183.3076 3528.9164 3538.8210 3562.8868 3703.8510 1.0411 4.7403 4.1543 5.5273 3.9457 5.2266 4.3840 4.9126 4.7084 5.2668 1.1378 4.3569 3.5028 2.8514 2.9738 1.1880 6.4010 6.5860 2.2744 5.5175 1.5362 7.6354 1.2912 6.8223 3.0227 1.9514 6.0638 2.9554 5.1190 4.4796 3.0299 1.4909 5.8519 1.2832 6.4643 1.3567 3.1960 1.4509 1.3000 2.9756 3.3384 1.5377 1.5834 1.3568 4.5394 1.3469 1.4507 2.5556 2.3518 1.6841 1.5196 2.7216 2.6049 1.6338 3.2490 3.3915 1.0459 1.1397 2.6655 3.4773 4.0998 3.4601 3.7563 2.1995 3.0126 3.5148 1.0370 1.0976 1.0986 1.0882 1.0909 1.0953 1.0933 1.0951 1.0779 1.0755 1.0459 1.1044 0.0005 0.0052 0.0065 0.0268 0.0352 0.0668 0.1097 0.1303 0.1424 0.1929 0.0436 0.2938 0.2401 0.2102 0.2967 0.1241 0.9451 1.0130 0.3524 0.8946 0.3099 1.6179 0.2775 1.6151 0.7450 0.5222 1.8417 0.9001 1.6369 1.5165 1.0537 0.5856 2.4031 0.5642 3.1221 0.7030 1.7818 0.8319 0.7789 1.7852 2.0803 0.9927 1.0544 1.0080 3.6726 1.1191 1.2238 2.2496 2.2223 1.6769 1.5531 2.9366 2.9819 1.8825 3.8641 4.2528 1.3306 1.4621 3.5685 4.8138 5.8552 5.2168 5.8363 3.4546 4.7671 5.7143 5.4019 6.0184 6.1382 6.1446 6.2691 6.3350 6.4459 6.5383 7.9086 7.9356 7.8229 8.9262 0.9714 6.5239 0.6349 5.5126 0.4213 0.0632 0.1213 0.0866 0.6448 0.9440 51.9604 2.2216 0.8382 2.0889 0.0982 241.6183 0.0328 1.1974 34.9674 2.2098 3.8007 12.3325 59.1240 1.1840 33.5929 65.9230 1.0948 0.3567 7.1189 1.1724 115.7506 65.8322 2.0986 21.3639 3.8593 3.4530 24.3926 7.6348 6.8544 3.1795 9.4504 10.7773 3.8163 9.0580 13.3382 49.9124 80.6795 0.6244 74.2708 15.2277 10.9814 50.5391 30.2273 1.4909 30.1013 130.3842 12.1859 51.6118 189.5045 660.8956 193.2625 212.8793 198.7851 63.8013 753.7467 594.6217 55.5675 23.3711 22.1043 23.0385 23.5234 24.2079 7.7405 19.9250 47.7248 18.0991 115.8793 30.8743 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 0.00 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