Gaussian 09 GINC-KIMIK2022 CBGUSER 000259613 EM64L-G09RevD.01 20-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 172.0972 0 1 AuxInfo=1/0/N:10,9,8,13,6,12,7,11,5,4,3,1,2/CRV:6.3,8.3,11.1,13.1/rA:29OO1O1NNCCCCCC3C3CHHHHHHHHHHHHHHHH/rB:;;;;;s4s6;s6;s6;s8;s1s2s7;s3s4;s5s12;s6;s7;s8;s8;s9;s9;s9;s4;s10;s10;s10;s13;s13;s1;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13440.inp" -scrdir="/scratch/" chk=000259613.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 000259613 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 16 16 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 2 3 4 4 4 5 5 5 6 6 6 6 7 7 8 8 8 9 9 9 10 10 10 12 13 13 11 27 11 12 7 12 21 13 28 29 7 8 9 14 11 15 10 16 17 18 19 20 22 23 24 13 25 26 1.3789 0.9952 1.2051 1.2207 1.4722 1.3954 1.0166 1.4789 1.0194 1.0193 1.5569 1.5418 1.5297 1.122 1.528 1.1388 1.5247 1.1089 1.1079 1.0956 1.0969 1.0979 1.095 1.0962 1.1032 1.5299 1.1158 1.1154 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 7 7 12 13 13 28 7 7 7 8 8 9 4 4 4 6 6 11 6 6 6 10 10 16 6 6 6 18 18 19 8 8 8 22 22 23 1 1 2 3 3 4 5 5 5 12 12 25 1 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 27 12 21 21 28 29 29 8 9 14 9 14 14 6 11 15 11 15 15 10 16 17 16 17 17 18 19 20 19 20 20 22 23 24 23 24 24 2 7 7 4 13 13 12 25 26 25 26 26 112.5145 120.5369 116.2622 123.1595 110.2197 110.2186 106.1949 110.7745 112.1435 106.5 110.3708 108.2577 108.6224 113.6966 110.0134 108.4043 109.3572 108.172 106.9584 113.1912 108.6217 109.9519 109.5984 109.5206 105.6792 112.2263 111.002 112.0473 106.972 107.1601 107.1341 112.3206 111.0973 111.5068 107.2919 107.7684 106.5728 119.7405 111.7756 128.4736 121.2959 123.0985 115.6039 113.0454 108.5449 108.456 110.2932 110.2514 105.9812 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 27 27 12 12 12 21 21 21 7 7 21 21 28 28 28 29 29 29 8 8 8 9 9 9 14 14 14 7 7 7 9 9 9 14 14 14 7 7 7 8 8 8 14 14 14 4 4 6 6 15 15 6 6 6 16 16 16 17 17 17 3 3 3 4 4 4 1 1 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 11 11 7 7 7 7 7 7 12 12 12 12 13 13 13 13 13 13 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 2 7 6 11 15 6 11 15 3 13 3 13 12 25 26 12 25 26 4 11 15 4 11 15 4 11 15 10 16 17 10 16 17 10 16 17 18 19 20 18 19 20 18 19 20 1 2 1 2 1 2 22 23 24 22 23 24 22 23 24 5 25 26 5 25 26 2.2851 -178.7918 -110.0822 126.8861 10.2481 67.6503 -55.3814 -172.0194 -1.1168 179.3333 -178.6876 1.7625 57.3786 -179.9202 -65.2051 -59.5186 63.1826 177.8977 65.6693 -170.9404 -54.7919 -58.1325 65.2578 -178.5936 -176.8248 -53.4346 62.714 59.2179 -178.8152 -63.6194 -175.9695 -54.0026 61.1932 -57.2066 64.7603 179.9561 73.2623 -167.0911 -47.3589 -50.7649 68.8817 -171.386 -169.3053 -49.6588 70.0735 33.519 -147.6755 -92.0239 86.7816 151.0581 -30.1363 52.6158 172.801 -68.4721 -68.8031 51.3821 170.109 175.6918 -64.123 54.6039 -0.7137 -122.4365 120.864 178.8272 57.1044 -59.5951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 153 174 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 29 29 29 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= 6105 NPrTT= 30702 LenC2= 5745 LenP2D= 19421. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 2.25D-03 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 153 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00078 0.00201 0.00272 0.00328 0.00376 0.00463 0.00506 0.00656 0.01118 0.01738 0.01971 0.03190 0.03297 0.03413 0.03597 0.04227 0.04604 0.04716 0.04802 0.04944 0.05294 0.05368 0.05522 0.05613 0.05686 0.05939 0.06236 0.06620 0.08785 0.10177 0.12435 0.13434 0.15161 0.15543 0.15672 0.15928 0.15977 0.16000 0.16009 0.16057 0.16087 0.16313 0.16960 0.17943 0.18919 0.19650 0.21249 0.22542 0.22711 0.24458 0.24929 0.25881 0.26914 0.28295 0.29314 0.29608 0.29782 0.30468 0.31020 0.31403 0.31986 0.32119 0.32256 0.32801 0.32897 0.33446 0.33988 0.34037 0.34134 0.34210 0.34387 0.35317 0.36380 0.44404 0.44931 0.45887 0.46340 0.48543 0.49770 0.81085 0.99938 RFO step: Lambda=-3.80058252D-08. 1 2 0.00105716 0.00000098 0.00000079 0.00000029 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 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 2.65954 1.88093 2.35818 2.39895 2.77168 2.61725 1.93122 2.76693 1.94080 1.93981 2.97664 2.93025 2.92218 2.09610 2.88323 2.09135 2.91824 2.09542 2.09461 2.09070 2.08758 2.08985 2.09140 2.08889 2.08647 2.93572 2.09248 2.09435 1.90492 2.13496 2.04922 2.08347 1.95333 1.96779 1.91393 1.94545 1.94568 1.84033 1.93844 1.89010 1.89991 1.99013 1.95814 1.86065 1.89899 1.88005 1.87020 2.00349 1.87037 1.90613 1.90847 1.91412 1.85512 1.93651 1.92206 1.96192 1.87515 1.88877 1.87629 1.94030 1.92902 1.94346 1.87932 1.89948 1.86968 2.12671 1.96875 2.18684 2.14473 2.13057 2.00755 2.00187 1.90812 1.90041 1.91474 1.87650 1.85642 0.01732 3.11594 -1.86431 2.25006 0.20791 1.46712 -0.70169 -2.74384 0.05031 -3.11867 2.99847 -0.17051 0.97699 3.13569 -1.12604 -1.19052 0.96819 2.98964 1.15173 -2.93124 -0.90941 -1.02528 1.17493 -3.08642 -3.08428 -0.88407 1.13776 1.12530 -3.03484 -1.03221 -2.97682 -0.85378 1.14886 -0.89150 1.23154 -3.04901 1.14641 -3.06292 -0.97128 -1.03452 1.03933 3.13097 -3.11397 -1.04011 1.05152 0.22667 -2.95964 -1.99193 1.10494 2.26309 -0.92323 0.91446 3.00045 -1.20679 -1.18769 0.89829 2.97424 3.06771 -1.12949 0.94646 -0.31290 -2.46808 1.80328 2.85583 0.70065 -1.31118 -0.00005 0.00001 0.00005 -0.00005 -0.00002 0.00005 -0.00001 0.00003 0.00001 0.00001 -0.00003 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00003 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-0.00003 -0.00002 -0.00004 -0.00002 -0.00002 -0.00003 -0.00001 -0.00001 -0.00002 -0.00170 -0.00182 -0.00183 -0.00146 -0.00158 -0.00159 -0.00013 0.00001 0.00004 -0.00008 -0.00005 0.00011 -0.00001 0.00009 0.00002 0.00002 -0.00013 -0.00002 0.00003 0.00001 0.00004 0.00004 0.00003 -0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00002 -0.00004 0.00001 -0.00007 0.00015 -0.00017 -0.00013 -0.00015 -0.00013 -0.00002 -0.00005 0.00002 0.00006 0.00005 -0.00007 -0.00001 0.00012 -0.00006 0.00006 0.00006 -0.00017 0.00006 0.00003 -0.00004 -0.00006 0.00004 -0.00003 0.00003 0.00003 -0.00009 -0.00004 0.00008 0.00000 -0.00003 -0.00003 0.00005 0.00000 -0.00004 0.00005 0.00003 0.00008 -0.00011 0.00002 0.00004 -0.00007 -0.00003 -0.00004 -0.00001 -0.00001 0.00002 0.00007 0.00012 -0.00008 -0.00032 -0.00048 -0.00030 0.00021 0.00005 0.00024 0.00050 0.00023 -0.00002 -0.00028 -0.00004 -0.00010 -0.00004 0.00035 0.00029 0.00035 0.00018 0.00037 0.00023 0.00015 0.00033 0.00019 0.00024 0.00043 0.00029 -0.00013 -0.00015 -0.00020 -0.00016 -0.00018 -0.00022 -0.00017 -0.00019 -0.00024 -0.00050 -0.00051 -0.00056 -0.00049 -0.00050 -0.00055 -0.00054 -0.00056 -0.00060 -0.00069 -0.00090 -0.00080 -0.00101 -0.00081 -0.00102 0.00029 0.00025 0.00033 0.00026 0.00021 0.00030 0.00031 0.00026 0.00035 -0.00054 -0.00046 -0.00055 -0.00028 -0.00020 -0.00029 -0.00013 0.00001 0.00004 -0.00007 -0.00005 0.00010 -0.00002 0.00010 0.00003 0.00002 -0.00012 -0.00002 0.00002 0.00001 0.00003 0.00004 0.00003 -0.00001 0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 -0.00003 0.00001 -0.00007 0.00015 -0.00015 -0.00019 -0.00010 -0.00012 -0.00001 -0.00005 0.00001 0.00006 0.00005 -0.00006 -0.00002 0.00010 -0.00006 0.00005 0.00006 -0.00015 0.00006 0.00002 -0.00003 -0.00006 0.00004 -0.00003 0.00003 0.00002 -0.00008 -0.00004 0.00008 -0.00001 -0.00003 -0.00003 0.00005 0.00000 -0.00004 0.00005 0.00003 0.00008 -0.00011 0.00002 0.00002 -0.00005 -0.00004 -0.00002 -0.00004 0.00012 -0.00009 0.00007 0.00008 -0.00005 -0.00012 -0.00025 -0.00009 0.00033 0.00019 0.00036 0.00031 -0.00020 -0.00012 -0.00062 -0.00069 -0.00057 -0.00052 -0.00032 -0.00019 -0.00014 0.00018 0.00034 0.00022 0.00014 0.00031 0.00018 0.00024 0.00041 0.00028 -0.00018 -0.00021 -0.00025 -0.00021 -0.00024 -0.00028 -0.00022 -0.00025 -0.00029 -0.00050 -0.00051 -0.00056 -0.00049 -0.00051 -0.00055 -0.00056 -0.00057 -0.00062 -0.00071 -0.00084 -0.00081 -0.00094 -0.00082 -0.00095 0.00026 0.00022 0.00029 0.00024 0.00020 0.00027 0.00029 0.00026 0.00033 -0.00224 -0.00228 -0.00238 -0.00174 -0.00178 -0.00188 2.65942 1.88094 2.35822 2.39888 2.77164 2.61735 1.93121 2.76704 1.94082 1.93983 2.97652 2.93023 2.92220 2.09611 2.88326 2.09139 2.91826 2.09541 2.09463 2.09070 2.08759 2.08984 2.09140 2.08888 2.08645 2.93570 2.09249 2.09432 1.90493 2.13489 2.04937 2.08331 1.95314 1.96769 1.91382 1.94544 1.94563 1.84034 1.93850 1.89015 1.89985 1.99012 1.95825 1.86059 1.89904 1.88011 1.87005 2.00355 1.87040 1.90610 1.90840 1.91416 1.85509 1.93654 1.92208 1.96183 1.87512 1.88885 1.87629 1.94027 1.92900 1.94351 1.87932 1.89944 1.86972 2.12674 1.96883 2.18673 2.14474 2.13059 2.00750 2.00183 1.90810 1.90037 1.91486 1.87641 1.85649 0.01740 3.11589 -1.86443 2.24981 0.20782 1.46745 -0.70150 -2.74348 0.05062 -3.11887 2.99835 -0.17113 0.97629 3.13512 -1.12656 -1.19083 0.96799 2.98950 1.15191 -2.93090 -0.90919 -1.02514 1.17524 -3.08624 -3.08404 -0.88366 1.13804 1.12512 -3.03505 -1.03246 -2.97703 -0.85402 1.14858 -0.89172 1.23129 -3.04930 1.14591 -3.06343 -0.97184 -1.03501 1.03882 3.13042 -3.11452 -1.04068 1.05091 0.22595 -2.96049 -1.99274 1.10400 2.26227 -0.92417 0.91472 3.00067 -1.20650 -1.18746 0.89849 2.97451 3.06800 -1.12923 0.94678 -0.31514 -2.47036 1.80089 2.85409 0.69887 -1.31306 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000055 0.000012 0.005222 0.001057 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.311021e-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 1 1 2 3 4 4 4 5 5 5 6 6 6 6 7 7 8 8 8 9 9 9 10 10 10 12 13 13 11 27 11 12 7 12 21 13 28 29 7 8 9 14 11 15 10 16 17 18 19 20 22 23 24 13 25 26 1.4074 0.9953 1.2479 1.2695 1.4667 1.385 1.022 1.4642 1.027 1.0265 1.5752 1.5506 1.5464 1.1092 1.5257 1.1067 1.5443 1.1088 1.1084 1.1064 1.1047 1.1059 1.1067 1.1054 1.1041 1.5535 1.1073 1.1083 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 7 7 12 13 13 28 7 7 7 8 8 9 4 4 4 6 6 11 6 6 6 10 10 16 6 6 6 18 18 19 8 8 8 22 22 23 1 1 2 3 3 4 5 5 5 12 12 25 1 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 27 12 21 21 28 29 29 8 9 14 9 14 14 6 11 15 11 15 15 10 16 17 16 17 17 18 19 20 19 20 20 22 23 24 23 24 24 2 7 7 4 13 13 12 25 26 25 26 26 109.1439 122.3242 117.4119 119.3739 111.9173 112.7462 109.6603 111.4662 111.4794 105.4429 111.0642 108.2946 108.8568 114.0261 112.1933 106.6072 108.8041 107.7192 107.1546 114.7916 107.1644 109.2131 109.3472 109.6712 106.2906 110.9539 110.126 112.4095 107.4384 108.2186 107.5037 111.1712 110.525 111.3519 107.6771 108.8322 107.1247 121.8513 112.8013 125.2966 122.8838 122.0727 115.0242 114.6987 109.327 108.8856 109.7063 107.5157 106.3652 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 27 27 12 12 12 21 21 21 7 7 21 21 28 28 28 29 29 29 8 8 8 9 9 9 14 14 14 7 7 7 9 9 9 14 14 14 7 7 7 8 8 8 14 14 14 4 4 6 6 15 15 6 6 6 16 16 16 17 17 17 3 3 3 4 4 1 1 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 11 11 7 7 7 7 7 7 12 12 12 12 13 13 13 13 13 13 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 13 13 13 13 13 2 7 6 11 15 6 11 15 3 13 3 13 12 25 26 12 25 26 4 11 15 4 11 15 4 11 15 10 16 17 10 16 17 10 16 17 18 19 20 18 19 20 18 19 20 1 2 1 2 1 2 22 23 24 22 23 24 22 23 24 5 25 26 5 25 0.9923 178.5304 -106.8173 128.9189 11.9125 84.0599 -40.2039 -157.2104 2.8825 -178.6865 171.7995 -9.7694 55.9773 179.662 -64.5174 -68.2117 55.473 171.2936 65.9894 -167.9478 -52.1056 -58.7441 67.3187 -176.8391 -176.7161 -50.6533 65.1889 64.4752 -173.8837 -59.1412 -170.5591 -48.918 65.8246 -51.079 70.5621 -174.6954 65.6847 -175.4923 -55.6504 -59.2736 59.5494 179.3913 -178.4171 -59.5941 60.2478 12.9871 -169.5751 -114.1293 63.3085 129.6653 -52.8969 52.3949 171.913 -69.1441 -68.0499 51.4683 170.4112 175.7669 -64.715 54.2279 -17.928 -141.4103 103.3201 163.6268 40.1445 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 172.0972 AuxInfo=1/0/N:10,9,8,13,6,12,7,11,5,4,3,1,2/CRV:6.3,8.3,11.1,13.1/rA:29OO1O1NNCCCCCC3C3CHHHHHHHHHHHHHHHH/rB:;;;;;s4s6;s6;s6;s8;s1s2s7;s3s4;s5s12;s6;s7;s8;s8;s9;s9;s9;s4;s10;s10;s10;s13;s13;s1;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.236601 0.000000 4.620007 4.684624 0.000000 2.658603 3.570174 2.281875 0.000000 6.105301 6.920364 2.796030 3.770133 0.000000 3.234356 3.270670 3.805620 2.536433 5.940456 0.000000 2.408170 2.465382 2.786674 1.472154 4.999978 1.556909 0.000000 4.619931 4.613998 3.620135 3.091808 5.647183 1.541790 2.550274 0.000000 3.141221 3.937042 4.860328 3.038797 6.493671 1.529682 2.561105 2.521700 0.000000 5.400124 4.856124 3.324974 3.717601 5.695098 2.559934 3.042204 1.524693 3.896680 0.000000 1.378921 1.205104 3.957029 2.457953 6.000128 2.517061 1.527953 3.882500 3.056989 4.374636 0.000000 3.914276 4.546701 1.220724 1.395389 2.509824 3.540054 2.490346 3.583743 4.253291 3.799403 3.590121 0.000000 4.754031 5.820194 2.422915 2.476460 1.478904 4.789673 3.856836 4.741862 5.170496 5.101065 4.792347 1.529912 0.000000 3.596466 2.998813 4.509151 3.457993 6.881513 1.122006 2.162206 2.172543 2.166786 2.774997 2.657393 4.433008 5.783773 0.000000 3.300361 2.666561 2.316140 2.126671 4.939896 2.196988 1.138808 2.737986 3.526583 2.603045 2.155595 2.551711 4.070190 2.497404 0.000000 5.337798 5.339668 4.703758 4.078521 6.591493 2.167628 3.503595 1.108889 2.699292 2.165303 4.675336 4.635741 5.687581 2.517040 3.760998 0.000000 4.768790 5.173483 3.306469 2.793336 4.857742 2.184085 2.822657 1.107875 2.777679 2.163546 4.258181 3.076688 3.971938 3.098072 3.122784 1.766644 0.000000 3.493615 4.689209 4.746580 2.878255 5.938213 2.192766 2.944750 2.723549 1.095620 4.190392 3.645380 3.965971 4.602620 3.095079 3.935087 2.932779 2.526055 0.000000 4.080974 4.656120 5.767044 4.097647 7.436968 2.178488 3.507895 2.849612 1.096889 4.230340 3.948844 5.245225 6.155936 2.443952 4.350954 2.580957 3.250133 1.762145 0.000000 2.413271 3.489839 5.286148 3.228802 6.860879 2.192301 2.742452 3.489426 1.097913 4.736792 2.661440 4.588059 5.456814 2.592106 3.805663 3.753320 3.746978 1.765108 1.765834 0.000000 2.393116 3.911789 3.205087 1.016624 4.116265 2.892392 2.127256 3.592016 2.855732 4.496450 2.717127 2.128963 2.665750 3.858340 3.025783 4.426386 3.194132 2.489360 3.931070 2.867099 0.000000 5.570798 4.616015 4.032150 4.338771 6.602318 2.789650 3.335134 2.189012 4.196383 1.094975 4.397548 4.572851 5.979621 2.546492 2.783147 2.588392 3.092788 4.730259 4.408439 4.928390 5.121407 0.000000 6.430187 5.951172 3.886697 4.556467 5.966097 3.509046 4.073375 2.174775 4.687394 1.096222 5.453327 4.434019 5.565415 3.746820 3.633297 2.460365 2.538868 4.846952 4.893222 5.623559 5.303746 1.764723 0.000000 5.187360 4.637402 2.354640 3.272281 4.875526 2.902988 2.785578 2.185226 4.305762 1.103249 4.142983 3.061567 4.408950 3.248607 2.079137 3.090726 2.487828 4.512617 4.864321 5.014928 4.190223 1.775792 1.763176 0.000000 4.482202 5.780463 3.156530 2.756488 2.117037 5.253402 4.166253 5.486422 5.477557 5.937566 4.771375 2.183980 1.115805 6.213131 4.499802 6.436622 4.793306 4.929731 6.519222 5.548231 2.687358 6.730834 6.513282 5.238925 0.000000 5.032520 6.315324 3.147836 2.773292 2.115614 4.785955 4.171957 4.608823 4.915659 5.210513 5.193507 2.183168 1.115438 5.866646 4.567799 5.408824 3.677669 4.156135 5.813862 5.295061 2.699975 6.169763 5.577735 4.716312 1.781729 0.000000 0.995235 2.361573 5.474266 3.618474 6.914431 4.077770 3.298679 5.527346 3.911433 6.263448 1.985676 4.810721 5.592524 4.260295 4.079160 6.196873 5.739974 4.335417 4.739068 3.023993 3.328351 6.328887 7.318000 6.051749 5.195024 5.913812 0.000000 6.559188 7.195673 2.706276 4.027954 1.019366 5.874153 5.112427 5.326208 6.534666 5.233348 6.295113 2.711179 2.065997 6.794182 4.940519 6.215715 4.518370 5.991832 7.394391 7.049311 4.495557 6.188115 5.339108 4.448576 2.972689 2.440686 7.430036 0.000000 6.191826 6.789074 2.740941 4.028591 1.019274 6.243851 5.124535 6.055232 6.940644 5.920883 5.996290 2.726889 2.065915 7.087671 4.904808 7.069502 5.403396 6.511886 7.923684 7.233296 4.493565 6.724960 6.254257 4.978699 2.428941 2.971213 6.928971 1.630215 0.000000 0.9217689 0.5348176 0.4297351 -10.04424 -10.00326 -9.96062 -9.93826 -9.91836 -9.89401 -9.88749 -9.87014 -1.04714 -0.98199 -0.95901 -0.85541 -0.80898 -0.74794 -0.68661 -0.65758 -0.62986 -0.59002 -0.55984 -0.54037 -0.51863 -0.48571 -0.45684 -0.44776 -0.43427 -0.42518 -0.41684 -0.39916 -0.38763 -0.37838 -0.37632 -0.36886 -0.36228 -0.35322 -0.34362 -0.32914 -0.32414 -0.31532 -0.29642 -0.29217 -0.28392 -0.28141 -0.25506 -0.22233 -0.21709 -0.18757 -0.05196 -0.02315 0.02292 0.05353 0.06464 0.09035 0.10078 0.10617 0.11412 0.12180 0.12596 0.13308 0.13819 0.14610 0.14795 0.16355 0.16624 0.17024 0.18144 0.18633 0.19116 0.19597 0.20129 0.21031 0.22086 0.22370 0.23723 0.24608 0.25451 0.26293 0.27799 0.28912 0.30138 0.31470 0.32644 0.32829 0.34297 0.35393 0.36405 0.37508 0.38217 0.39635 0.41331 0.42177 0.44585 0.45543 0.48054 0.48949 0.50451 0.51732 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2S 29 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.13229 0.85946 0.94744 0.87451 1.25394 1.04446 1.17284 0.49441 0.26867 0.39235 1.13246 0.85920 0.97575 0.82763 1.03933 1.23084 1.14079 0.31664 0.37406 0.28753 1.13242 0.85927 0.96754 0.84188 1.29769 1.05044 1.07028 0.44006 0.35752 0.23229 1.15915 0.83116 0.81874 0.73188 0.95864 1.15235 1.00578 0.11306 0.42471 0.20137 1.15940 0.83104 0.84876 0.75285 1.04160 0.94903 1.06736 0.37490 0.15689 0.32076 1.17436 0.81409 0.72676 0.56075 0.87089 0.85647 0.88032 0.09047 0.03323 0.02474 1.17432 0.81405 0.72667 0.64243 0.81788 0.87129 0.91835 -0.00072 0.05323 0.16907 1.17429 0.81421 0.72489 0.61535 0.91441 0.86025 0.88723 0.15629 0.10655 0.10608 1.17420 0.81428 0.72277 0.70253 0.92062 0.93403 0.87639 0.24165 0.23714 0.14157 1.17419 0.81433 0.72230 0.69693 0.93410 0.92345 0.87284 0.23593 0.23605 0.13731 1.17461 0.81378 0.81091 0.22428 0.77099 0.89119 0.79352 0.16152 0.12718 0.10108 1.17453 0.81411 0.79651 0.22317 0.88067 0.75156 0.86723 0.09175 0.13114 0.06445 1.17429 0.81423 0.72712 0.66005 0.81759 0.93107 0.89957 0.12119 0.23901 0.15469 0.50934 0.26839 0.49066 0.20220 0.51347 0.28510 0.51364 0.28421 0.51482 0.27445 0.51348 0.25737 0.51348 0.24100 0.49259 0.17938 0.51501 0.27348 0.51443 0.26840 0.50869 0.21616 0.50644 0.25316 0.50713 0.25600 0.46868 0.14445 0.50678 0.21695 0.50684 0.21660 1.6620 0.7048 3.0976 3.5853 -88.6396 -72.5239 -83.9309 -3.2318 6.0609 4.0561 -6.9415 9.1742 -2.2328 -3.2318 6.0609 4.0561 51.9821 71.5266 -7.6494 0.0487 17.7131 -23.7224 -2.4288 10.6988 10.8342 10.8227 -2346.3820 -991.4521 -532.5431 -147.1575 247.3243 -31.3457 16.3000 50.1633 -19.9516 -491.9520 -472.2253 -298.6368 29.5067 47.8136 -57.5070 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 0 172.0972 AuxInfo=1/0/N:10,9,8,13,6,12,7,11,5,4,3,1,2/CRV:6.3,8.3,11.1,13.1/rA:29OO1O1NNCCCCCC3C3CHHHHHHHHHHHHHHHH/rB:;;;;;s4s6;s6;s6;s8;s1s2s7;s3s4;s5s12;s6;s7;s8;s8;s9;s9;s9;s4;s10;s10;s10;s13;s13;s1;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.321970 0.000000 4.593254 4.969702 0.000000 2.642981 3.666996 2.332152 0.000000 5.813574 7.080721 2.875061 3.757256 0.000000 3.484088 3.079567 3.823731 2.552197 6.032039 0.000000 2.443946 2.466857 2.864332 1.466712 5.019406 1.575171 0.000000 4.839756 4.458383 3.581694 3.132140 5.848843 1.550621 2.583265 0.000000 3.536721 3.725692 4.879402 3.060161 6.555140 1.546351 2.579954 2.553279 0.000000 5.595143 4.791036 3.436435 3.871497 6.074763 2.607173 3.168848 1.544264 3.952619 0.000000 1.407370 1.247897 4.087025 2.483892 5.972364 2.521581 1.525739 3.896815 3.080179 4.449432 0.000000 3.814987 4.726021 1.269469 1.384989 2.541298 3.539565 2.498366 3.596150 4.245365 3.969582 3.631982 0.000000 4.617307 6.008566 2.473732 2.480294 1.464198 4.814795 3.872307 4.809162 5.172589 5.328176 4.826907 1.553515 0.000000 3.810814 2.688576 4.530191 3.447777 6.951867 1.109209 2.154527 2.171306 2.174921 2.775476 2.617563 4.421504 5.793296 0.000000 3.209548 2.734506 2.386144 2.074577 4.959677 2.183356 1.106694 2.733616 3.514646 2.729528 2.132772 2.536532 4.068988 2.486144 0.000000 5.586266 5.119237 4.652362 4.079993 6.778724 2.156111 3.519002 1.108849 2.667970 2.179191 4.670836 4.615764 5.708073 2.538546 3.770482 0.000000 4.950221 5.050074 3.147935 2.792135 5.020784 2.182713 2.807061 1.108421 2.836793 2.183056 4.252912 3.012326 3.991421 3.086027 3.038630 1.774169 0.000000 3.736286 4.468177 4.680154 2.799433 5.924644 2.199737 2.883237 2.807158 1.106352 4.299389 3.580965 3.864969 4.508945 3.103192 3.851504 2.981588 2.641463 0.000000 4.565606 4.471060 5.721122 4.094772 7.457892 2.187953 3.538631 2.795989 1.104702 4.189938 4.030767 5.187215 6.098754 2.509314 4.349421 2.449408 3.213895 1.782390 0.000000 2.960964 3.286354 5.430435 3.365143 6.995308 2.217675 2.824579 3.531949 1.105899 4.803881 2.740708 4.700299 5.580684 2.548396 3.845244 3.707225 3.848092 1.792227 1.782770 0.000000 2.320316 3.924293 3.231450 1.021959 4.002238 3.044931 2.139112 3.810203 3.053455 4.762541 2.679347 2.085934 2.602435 3.949182 2.966495 4.615674 3.417207 2.609271 4.122944 3.140540 0.000000 5.774331 4.527730 4.232823 4.504039 6.997201 2.829027 3.486092 2.200923 4.216377 1.106721 4.482376 4.778344 6.226594 2.541352 2.989366 2.587400 3.109944 4.804095 4.347022 4.933942 5.367102 0.000000 6.630474 5.894224 3.979018 4.705348 6.416671 3.550474 4.194510 2.191725 4.728197 1.105393 5.531874 4.605151 5.807647 3.759968 3.761526 2.470450 2.559464 4.956938 4.813621 5.676135 5.581366 1.785967 0.000000 5.331737 4.663834 2.540191 3.483384 5.308425 2.958045 2.933957 2.201228 4.395995 1.104111 4.239230 3.313750 4.718943 3.229634 2.209939 3.102669 2.504307 4.638569 4.862481 5.144919 4.471910 1.797992 1.777554 0.000000 4.184759 5.922056 3.280537 2.641107 2.107877 5.127142 4.070515 5.415531 5.279551 6.074047 4.710087 2.190799 1.107294 6.080196 4.439989 6.293194 4.678629 4.598737 6.273127 5.481598 2.375293 6.887554 6.667119 5.496605 0.000000 5.123850 6.514672 3.059014 2.850677 2.103013 4.840787 4.230418 4.650068 4.993410 5.353441 5.311674 2.162884 1.108282 5.903691 4.557801 5.396345 3.680861 4.168923 5.799848 5.524661 2.866859 6.331118 5.703159 4.927655 1.773678 0.000000 0.995344 2.395376 5.497234 3.634257 6.677099 4.236042 3.303418 5.675221 4.206159 6.388360 1.972353 4.770315 5.531711 4.372080 3.980314 6.364093 5.875547 4.512264 5.148079 3.439440 3.281460 6.445318 7.452884 6.145881 5.012403 6.069405 0.000000 6.393838 7.397499 2.703204 4.103816 1.027025 6.099056 5.224661 5.668839 6.760719 5.712322 6.347170 2.761962 2.078768 6.993501 5.017783 6.573405 4.827483 6.170465 7.582028 7.330685 4.535717 6.677268 5.903323 4.932274 2.982050 2.452629 7.296054 0.000000 5.769577 7.004001 3.056476 4.034426 1.026501 6.393440 5.190465 6.355722 7.013668 6.457519 5.964426 2.863139 2.088026 7.223034 5.026817 7.356874 5.647153 6.485074 7.979337 7.348195 4.295691 7.286976 6.885560 5.583225 2.414273 2.980923 6.550081 1.678651 0.000000 0.8928032 0.5307484 0.4129438 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= 160 160 160 160 160 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 6105 NPrTT= 30702 LenC2= 5724 LenP2D= 19305. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 2.45D-03 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 160 160 160 160 160 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -648.429648433899 -648.338791098817 0.090857335082 -648.669383775331 -0.330592676514 -648.605151124769 0.064232650563 -648.780289269173 -0.175138144404 -648.820820955037 -0.040531685864 -648.821311982935 -0.000491027899 -648.821681044888 -0.000369061952 -648.821689994698 -0.000008949811 -648.821715895510 -0.000025900812 -648.821715875776 0.000000019734 -648.821716135137 -0.000000259361 -648.821716148175 -0.000000013037 -648.821716173924 -0.000000025749 -648.821716174949 -0.000000001026 -648.821716174992 -0.000000000042 -648.821716174981 0.000000000011 -648.821716174991 -0.000000000010 -648.821716175 18 6.462821148994e+02 -3.254806956675e+03 1.090678681246e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89430782. IVT= 99284 IEndB= 99284 NGot= 939524096 MDV= 852258607 LenX= 852258607 LenY= 852231922 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.53879753e-01 2.77304104e-01 1.21869142e+00 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 8 8 8 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.010008978 0.010478520 0.028311987 0.034426002 0.017052012 -0.059756102 -0.011033635 -0.028663042 -0.061111684 0.002490236 -0.008549853 -0.006959287 0.005146600 0.004312684 0.006946093 0.006560823 -0.003850958 -0.002642341 -0.004772631 0.002572433 -0.016779347 0.002015152 -0.003139400 0.001784904 0.006273369 0.005146395 0.004128795 -0.008272183 -0.003081612 -0.006219750 -0.025971375 -0.020320544 0.032736872 0.019476340 0.029974731 0.055035646 -0.013723484 0.001089895 0.010464533 -0.006106881 -0.000393056 0.003251270 0.002636897 0.007851291 0.019977238 0.001042538 0.001655850 0.000388354 -0.000491429 0.001683586 0.000707189 -0.005939031 -0.002487439 0.003610272 0.003723737 -0.004007758 0.000489800 0.001725637 0.003541429 0.001063401 -0.003932882 0.003184132 0.003426259 0.006907601 0.001457558 -0.003659103 -0.000934582 -0.006284765 0.000038625 -0.000451280 -0.000457212 -0.000006945 0.002234338 -0.004814739 -0.001928565 0.000477900 0.002368574 -0.004537496 0.000834939 -0.002995791 -0.003333658 0.000140920 -0.010264406 0.000715586 -0.004474659 0.006941483 -0.006142546 0.061111684 0.014921806 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -648.835092435717 -648.835154705872 -0.000062270155 -648.835153496722 0.000001209150 -648.835155188943 -0.000001692221 -648.835155316183 -0.000000127240 -648.835155340369 -0.000000024186 -648.835155341177 -0.000000000808 -648.835155341286 -0.000000000110 -648.835155341308 -0.000000000022 -648.835155341304 0.000000000004 -648.835155341 10 6.457571954459e+02 -3.233587757657e+03 1.080417083785e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89430782. IVT= 99284 IEndB= 99284 NGot= 939524096 MDV= 852258607 LenX= 852258607 LenY= 852231922 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 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 -18.829499 -18.782012 -18.740344 -14.035023 -13.976380 -10.052431 -10.002190 -9.964500 -9.938827 -9.918733 -9.893861 -9.893582 -9.873707 -1.033327 -0.953767 -0.952154 -0.857658 -0.805571 -0.744999 -0.686949 -0.654014 -0.627203 -0.589944 -0.558229 -0.540954 -0.519226 -0.485659 -0.458208 -0.441847 -0.432646 -0.424940 -0.419755 -0.394512 -0.391448 -0.375803 -0.373463 -0.364919 -0.360931 -0.349526 -0.345890 -0.330547 -0.321758 -0.310541 -0.296318 -0.291432 -0.284750 -0.282966 -0.256339 -0.222265 -0.214221 -0.183201 -0.066690 -0.029354 0.017030 0.054158 0.064460 0.089540 0.096469 0.106223 0.109517 0.123803 0.125358 0.132055 0.134507 0.140065 0.144031 0.158994 0.163247 0.164588 0.169834 0.180786 0.191569 0.196362 0.199000 0.203053 0.218830 0.220807 0.229240 0.248195 0.256256 0.264419 0.275639 0.279109 0.292134 0.310888 0.318684 0.321432 0.343519 0.351687 0.355227 0.366846 0.369671 0.397763 0.409807 0.421192 0.440132 0.443866 0.466140 0.470496 0.488369 0.506029 0.507794 0.510653 0.533078 0.542037 0.575133 0.587934 0.603885 0.631124 0.639860 0.642605 0.672646 0.695372 0.733589 0.752288 0.775671 0.805555 0.813235 0.823458 0.839594 0.861514 0.867983 0.901598 0.922166 0.935984 0.956507 0.975384 1.001985 1.015411 1.035691 1.059449 1.064110 1.081212 1.093163 1.113678 1.123147 1.147428 1.176613 1.207351 1.238790 1.244393 1.293729 1.308011 1.382084 1.403296 1.504252 1.614408 1.697848 1.718659 22.376348 22.415373 22.526504 22.591517 22.605240 22.637741 22.656253 22.671781 31.455245 31.499199 41.443969 41.523589 41.560800 29.116208 29.116819 29.117678 22.045080 22.049836 15.956580 15.957850 15.957250 15.957887 15.959037 15.958165 15.956649 15.957204 2.506279 2.749089 2.546301 2.088003 1.826626 1.478951 1.557377 1.377000 1.672586 1.622602 1.524453 1.724819 1.308988 1.564399 1.151820 1.227767 2.008297 1.499829 1.687911 1.370129 1.467105 1.328386 1.446502 1.130793 1.644609 1.758901 1.985676 1.253373 1.223714 1.364617 1.933396 1.467988 1.290609 1.456237 2.335084 2.114331 2.325038 1.752770 2.316759 2.115181 1.573164 1.362263 1.224791 1.124959 1.313150 1.239773 1.671692 1.459607 1.698603 1.591100 1.125091 1.260126 1.233976 1.406873 1.250845 1.369484 1.112573 1.363194 1.028294 1.517688 1.300096 1.395419 1.590759 1.428884 1.502040 1.489047 1.886516 1.628158 1.508832 1.889943 1.538365 1.502261 1.661101 1.516619 1.633271 1.989321 1.618140 2.355890 2.035051 2.145877 2.209440 1.843076 2.173955 2.061266 3.052248 2.233676 2.397139 2.512272 2.204360 2.802381 1.920202 2.170706 2.486749 2.243919 2.276234 1.949757 2.271202 2.444697 2.210695 2.368395 2.545720 2.428322 2.595136 2.756218 2.769489 2.801457 2.672089 2.879494 2.919747 2.922960 2.803685 2.835407 3.186245 2.870773 2.920476 2.901153 2.819638 2.726488 2.731228 2.835273 3.007559 2.670888 2.681836 2.706663 2.850925 2.677216 2.735105 2.888867 2.933465 2.771840 3.106180 2.910552 3.695663 4.900773 5.163862 5.120207 57.409035 57.406987 57.409936 57.386156 57.401443 57.399236 57.384402 57.378621 80.073814 80.073512 105.852704 105.841935 105.844674 6.457571954459D+02 PT3652.300S 2018-02-20T21:15:44.000+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 29 O O O N N C C C C C C C C H H H H H H H H H H H H H H H H -0.440377 -0.184218 -0.249389 -0.396839 -0.502596 -0.032076 -0.186567 -0.359553 -0.765178 -0.747439 0.130932 0.204887 -0.538809 0.222265 0.307141 0.201439 0.202146 0.210733 0.229143 0.245525 0.328034 0.211508 0.217168 0.275141 0.240406 0.236871 0.386875 0.276269 0.276558 0.00000 -10.05243 -10.00219 -9.96450 -9.93883 -9.91873 -9.89386 -9.89358 -9.87371 -1.03333 -0.95377 -0.95215 -0.85766 -0.80557 -0.74500 -0.68695 -0.65401 -0.62720 -0.58994 -0.55823 -0.54095 -0.51923 -0.48566 -0.45821 -0.44185 -0.43265 -0.42494 -0.41975 -0.39451 -0.39145 -0.37580 -0.37346 -0.36492 -0.36093 -0.34953 -0.34589 -0.33055 -0.32176 -0.31054 -0.29632 -0.29143 -0.28475 -0.28297 -0.25634 -0.22227 -0.21422 -0.18320 -0.06669 -0.02935 0.01703 0.05416 0.06446 0.08954 0.09647 0.10622 0.10952 0.12380 0.12536 0.13206 0.13451 0.14007 0.14403 0.15899 0.16325 0.16459 0.16983 0.18079 0.19157 0.19636 0.19900 0.20305 0.21883 0.22081 0.22924 0.24819 0.25626 0.26442 0.27564 0.27911 0.29213 0.31089 0.31868 0.32143 0.34352 0.35169 0.35523 0.36685 0.36967 0.39776 0.40981 0.42119 0.44013 0.44387 0.46614 0.47050 0.48837 0.50603 0.50779 0.51065 0.53308 0.54204 0.57513 0.58793 0.60388 0.63112 0.63986 0.64260 0.67265 0.69537 0.73359 0.75229 0.77567 0.80556 0.81323 0.82346 0.83959 0.86151 0.86798 0.90160 0.92217 0.93598 0.95651 0.97538 1.00198 1.01541 1.03569 1.05945 1.06411 1.08121 1.09316 1.11368 1.12315 1.14743 1.17661 1.20735 1.23879 1.24439 1.29373 1.30801 1.38208 1.40330 1.50425 1.61441 1.69785 1.71866 22.37635 22.41537 22.52650 22.59152 22.60524 22.63774 22.65625 22.67178 31.45524 31.49920 41.44397 41.52359 41.56080 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 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5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.13236 0.85939 0.95288 0.88606 1.22949 1.01952 1.19656 0.46663 0.24649 0.44796 1.13255 0.85913 0.97875 0.85198 1.03699 1.26835 1.06833 0.28441 0.41847 0.31635 1.13251 0.85920 0.97074 0.86438 1.28799 1.04542 1.04549 0.45228 0.35940 0.26615 1.15915 0.83114 0.82073 0.72428 0.96802 1.12073 1.02872 0.11960 0.37273 0.23831 1.15933 0.83116 0.84065 0.73966 1.01673 0.95508 1.10052 0.34120 0.16719 0.36978 1.17438 0.81410 0.72715 0.57102 0.86626 0.85189 0.87834 0.09449 0.03930 0.02054 1.17431 0.81404 0.73118 0.61672 0.82306 0.87257 0.92058 -0.00518 0.04579 0.15843 1.17430 0.81422 0.72434 0.62809 0.91867 0.85342 0.88096 0.16014 0.10030 0.10757 1.17424 0.81430 0.72257 0.71031 0.91775 0.92001 0.87183 0.23089 0.23727 0.14455 1.17423 0.81437 0.72251 0.69976 0.93001 0.91569 0.86474 0.23202 0.22987 0.14145 1.17470 0.81381 0.81115 0.25879 0.79012 0.87058 0.75387 0.13520 0.12299 0.13581 1.17461 0.81412 0.79592 0.24969 0.86839 0.74947 0.84606 0.09719 0.12532 0.07063 1.17429 0.81424 0.72805 0.65371 0.80766 0.94787 0.89156 0.10637 0.24732 0.14985 0.51306 0.25460 0.50206 0.19086 0.51346 0.29014 0.51296 0.27876 0.50993 0.27742 0.51015 0.26400 0.51200 0.26145 0.49057 0.18350 0.51049 0.28437 0.51059 0.27527 0.50843 0.22681 0.51205 0.26453 0.50997 0.24468 0.47025 0.14142 0.49885 0.21179 0.50215 0.22382 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 O O O N N C C C C C C C C H H H H H H H H H H H H H H H H -0.437351 -0.215293 -0.283561 -0.383402 -0.521306 -0.037468 -0.151491 -0.362016 -0.743719 -0.724641 0.132970 0.208603 -0.520939 0.232338 0.307083 0.196397 0.208279 0.212652 0.225846 0.226548 0.325932 0.205146 0.214143 0.264757 0.223422 0.245353 0.388334 0.289361 0.274024 0.00000 4.35747170e-01 5.86809077e-01 1.09920618e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.1076 1.4915 2.7939 3.3552 -89.0765 -71.9539 -83.2485 -4.8050 6.3065 2.0314 -7.6502 9.4724 -1.8222 -4.8050 6.3065 2.0314 25.6996 82.7075 -14.1177 1.1946 13.5925 -22.4956 0.5549 15.4264 5.4655 11.2017 -2351.3125 -1004.3197 -527.7252 -125.7733 292.9245 -7.4460 -14.9149 81.6801 -36.7981 -520.0681 -494.0187 -298.1328 16.4792 47.2033 -43.2510 0 -648.8351553 3.453E-9 2.546E-5 -5.6877275,7.0424915,-1.354764,-3.5723925,4.6887159,1.5103307 C01 [X(C8H16N2O3)] 0.4357472 0.5868091 1.0992062 @ 0.000022307 -0.000035628 -0.000036779 0.000045744 0.000001140 -0.000032933 0.000012754 0.000002045 0.000051467 0.000081049 0.000005710 0.000025369 -0.000042428 -0.000003352 0.000029066 -0.000040736 0.000010734 -0.000009312 0.000024335 -0.000041777 0.000034945 0.000010773 0.000012614 -0.000007644 0.000004510 0.000018390 0.000016489 -0.000016545 -0.000012844 -0.000006553 -0.000089142 0.000050027 0.000046591 -0.000059307 -0.000009620 -0.000093104 0.000042624 -0.000011576 0.000033465 0.000008483 0.000006326 0.000003139 -0.000007883 0.000012125 -0.000009202 0.000001239 0.000000505 -0.000002235 0.000002155 0.000002682 0.000009791 0.000002768 -0.000001764 0.000000276 -0.000003032 0.000001410 0.000004739 0.000000813 -0.000002489 -0.000011989 -0.000025321 -0.000007992 -0.000001581 0.000002579 0.000001209 0.000001153 0.000006913 0.000002228 0.000007140 0.000010773 0.000001479 -0.000002497 -0.000003039 0.000003575 -0.000004678 -0.000003478 -0.000001797 -0.000012730 -0.000001556 0.000006726 -0.000003536 0.000008083 -0.000007302 -0.000012031 0.000004567 -0.000002785 -0.000016827 172.0972 AuxInfo=1/0/N:10,9,8,13,6,12,7,11,5,4,3,1,2/CRV:6.3,8.3,11.1,13.1/rA:29OO1O1NNCCCCCC3C3CHHHHHHHHHHHHHHHH/rB:;;;;;s4s6;s6;s6;s8;s1s2s7;s3s4;s5s12;s6;s7;s8;s8;s9;s9;s9;s4;s10;s10;s10;s13;s13;s1;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000259613 EM64L-G09RevD.01 20-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C8H16N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 172.0972 0 1 AuxInfo=1/0/N:10,9,8,13,6,12,7,11,5,4,3,1,2/CRV:6.3,8.3,11.1,13.1/rA:29OO1O1NNCCCCCC3C3CHHHHHHHHHHHHHHHH/rB:;;;;;s4s6;s6;s6;s8;s1s2s7;s3s4;s5s12;s6;s7;s8;s8;s9;s9;s9;s4;s10;s10;s10;s13;s13;s1;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14536.inp" -scrdir="/scratch/" chk=000259613-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 000259613 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 16 16 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000171 0.000056 0.060467 0.018733 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.221500e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 858.5783426805 162 376 162 51 51 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 29 29 29 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 0 172.0972 AuxInfo=1/0/N:10,9,8,13,6,12,7,11,5,4,3,1,2/CRV:6.3,8.3,11.1,13.1/rA:29OO1O1NNCCCCCC3C3CHHHHHHHHHHHHHHHH/rB:;;;;;s4s6;s6;s6;s8;s1s2s7;s3s4;s5s12;s6;s7;s8;s8;s9;s9;s9;s4;s10;s10;s10;s13;s13;s1;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.321970 0.000000 4.593253 4.969703 0.000000 2.642981 3.666996 2.332152 0.000000 5.813573 7.080721 2.875061 3.757256 0.000000 3.484087 3.079566 3.823731 2.552196 6.032039 0.000000 2.443946 2.466857 2.864332 1.466711 5.019405 1.575170 0.000000 4.839755 4.458383 3.581694 3.132140 5.848843 1.550621 2.583265 0.000000 3.536721 3.725692 4.879402 3.060161 6.555140 1.546352 2.579954 2.553279 0.000000 5.595142 4.791035 3.436435 3.871496 6.074763 2.607172 3.168848 1.544263 3.952619 0.000000 1.407370 1.247897 4.087026 2.483892 5.972364 2.521581 1.525739 3.896815 3.080180 4.449432 0.000000 3.814987 4.726022 1.269469 1.384989 2.541298 3.539565 2.498366 3.596150 4.245366 3.969582 3.631982 0.000000 4.617307 6.008567 2.473732 2.480295 1.464198 4.814795 3.872307 4.809163 5.172589 5.328176 4.826908 1.553515 0.000000 3.810814 2.688576 4.530191 3.447777 6.951866 1.109209 2.154527 2.171305 2.174922 2.775475 2.617563 4.421504 5.793297 0.000000 3.209547 2.734506 2.386144 2.074576 4.959677 2.183356 1.106694 2.733616 3.514646 2.729528 2.132772 2.536532 4.068988 2.486143 0.000000 5.586266 5.119237 4.652362 4.079992 6.778724 2.156111 3.519003 1.108849 2.667970 2.179191 4.670836 4.615764 5.708073 2.538546 3.770482 0.000000 4.950220 5.050073 3.147935 2.792134 5.020784 2.182713 2.807061 1.108421 2.836793 2.183056 4.252912 3.012326 3.991422 3.086027 3.038630 1.774169 0.000000 3.736286 4.468176 4.680155 2.799433 5.924644 2.199737 2.883238 2.807159 1.106351 4.299389 3.580965 3.864970 4.508945 3.103192 3.851504 2.981588 2.641463 0.000000 4.565606 4.471060 5.721122 4.094772 7.457892 2.187954 3.538632 2.795989 1.104702 4.189937 4.030767 5.187216 6.098755 2.509314 4.349421 2.449407 3.213895 1.782390 0.000000 2.960964 3.286354 5.430435 3.365143 6.995308 2.217676 2.824580 3.531949 1.105899 4.803880 2.740709 4.700300 5.580684 2.548397 3.845244 3.707224 3.848091 1.792226 1.782770 0.000000 2.320316 3.924293 3.231450 1.021959 4.002237 3.044930 2.139112 3.810203 3.053454 4.762541 2.679347 2.085934 2.602436 3.949182 2.966495 4.615673 3.417206 2.609271 4.122944 3.140540 0.000000 5.774330 4.527730 4.232824 4.504038 6.997201 2.829027 3.486093 2.200923 4.216377 1.106721 4.482377 4.778344 6.226594 2.541351 2.989366 2.587400 3.109944 4.804095 4.347022 4.933942 5.367102 0.000000 6.630474 5.894224 3.979018 4.705348 6.416671 3.550474 4.194510 2.191725 4.728198 1.105393 5.531875 4.605150 5.807647 3.759968 3.761526 2.470450 2.559464 4.956939 4.813621 5.676136 5.581366 1.785967 0.000000 5.331736 4.663835 2.540190 3.483383 5.308424 2.958045 2.933957 2.201228 4.395995 1.104111 4.239231 3.313750 4.718942 3.229634 2.209939 3.102669 2.504307 4.638569 4.862481 5.144919 4.471910 1.797993 1.777553 0.000000 4.184758 5.922056 3.280537 2.641107 2.107876 5.127141 4.070514 5.415531 5.279550 6.074046 4.710087 2.190799 1.107294 6.080195 4.439988 6.293193 4.678628 4.598737 6.273127 5.481598 2.375293 6.887554 6.667119 5.496604 0.000000 5.123850 6.514673 3.059014 2.850677 2.103013 4.840788 4.230418 4.650069 4.993410 5.353441 5.311674 2.162884 1.108282 5.903691 4.557801 5.396345 3.680861 4.168923 5.799849 5.524662 2.866859 6.331118 5.703159 4.927655 1.773678 0.000000 0.995344 2.395376 5.497234 3.634256 6.677098 4.236042 3.303418 5.675221 4.206159 6.388360 1.972353 4.770315 5.531711 4.372081 3.980314 6.364093 5.875547 4.512263 5.148079 3.439440 3.281461 6.445318 7.452884 6.145882 5.012402 6.069406 0.000000 6.393837 7.397499 2.703203 4.103816 1.027025 6.099056 5.224661 5.668839 6.760719 5.712322 6.347170 2.761962 2.078768 6.993501 5.017783 6.573405 4.827483 6.170465 7.582028 7.330686 4.535717 6.677269 5.903323 4.932273 2.982050 2.452628 7.296054 0.000000 5.769576 7.004001 3.056475 4.034426 1.026502 6.393439 5.190464 6.355722 7.013668 6.457519 5.964426 2.863139 2.088025 7.223033 5.026817 7.356873 5.647153 6.485074 7.979337 7.348195 4.295691 7.286976 6.885559 5.583224 2.414273 2.980923 6.550081 1.678651 0.000000 C8H16N2O3 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 0 172.0972 AuxInfo=1/0/N:10,9,8,13,6,12,7,11,5,4,3,1,2/CRV:6.3,8.3,11.1,13.1/rA:29OO1O1NNCCCCCC3C3CHHHHHHHHHHHHHHHH/rB:;;;;;s4s6;s6;s6;s8;s1s2s7;s3s4;s5s12;s6;s7;s8;s8;s9;s9;s9;s4;s10;s10;s10;s13;s13;s1;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8928034 0.5307484 0.4129438 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= 6105 NPrTT= 30702 LenC2= 5724 LenP2D= 19305. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 2.45D-03 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 160 160 160 160 160 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -648.438649784910 -648.547024343905 -0.108374558995 -648.602641847007 -0.055617503102 -648.033791273777 0.568850573230 -648.798739478442 -0.764948204665 -648.830557588880 -0.031818110438 -648.834468696934 -0.003911108054 -648.834976560477 -0.000507863543 -648.835002090098 -0.000025529621 -648.835005100403 -0.000003010305 -648.835170318754 -0.000165218351 -648.835170519162 -0.000000200407 -648.835170441016 0.000000078146 -648.835170584124 -0.000000143108 -648.835170596445 -0.000000012321 -648.835170596911 -0.000000000466 -648.835170596964 -0.000000000053 -648.835170596966 -0.000000000003 -648.835170596964 0.000000000002 -648.835170597 19 6.457571052627e+02 -3.233587798710e+03 1.080417180170e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=89431054. IVT= 99556 IEndB= 99556 NGot= 939524096 MDV= 852258335 LenX= 852258335 LenY= 852231650 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= 13203 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 939523640 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=89340004. 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 6.29D-15 1.11D-09 XBig12= 1.32D+02 5.14D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 6.29D-15 1.11D-09 XBig12= 6.90D+01 2.66D+00. 87 vectors produced by pass 2 Test12= 6.29D-15 1.11D-09 XBig12= 1.45D-01 6.34D-02. 87 vectors produced by pass 3 Test12= 6.29D-15 1.11D-09 XBig12= 9.89D-05 7.68D-04. 46 vectors produced by pass 4 Test12= 6.29D-15 1.11D-09 XBig12= 7.92D-09 1.37D-05. 4 vectors produced by pass 5 Test12= 6.29D-15 1.11D-09 XBig12= 9.06D-13 1.24D-07. 1 vectors produced by pass 6 Test12= 6.29D-15 1.11D-09 XBig12= 2.96D-16 1.56D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 399 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 110.18 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 123.241 3.566 112.074 0.144 -6.421 95.216 194.093 9.098 176.196 5.935 -24.357 173.119 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1345.600S 2018-02-20T21:21:34.000+01:00 -18.82950 -18.78202 -18.74034 -14.03501 -13.97639 -10.05244 -10.00218 -9.96450 -9.93883 -9.91874 -9.89386 -9.89358 -9.87371 -1.03333 -0.95377 -0.95215 -0.85765 -0.80557 -0.74500 -0.68695 -0.65401 -0.62720 -0.58995 -0.55823 -0.54095 -0.51923 -0.48566 -0.45821 -0.44185 -0.43264 -0.42494 -0.41976 -0.39451 -0.39145 -0.37580 -0.37346 -0.36492 -0.36093 -0.34953 -0.34589 -0.33054 -0.32176 -0.31054 -0.29632 -0.29143 -0.28475 -0.28297 -0.25634 -0.22226 -0.21422 -0.18320 -0.06669 -0.02934 0.01702 0.05416 0.06446 0.08953 0.09647 0.10622 0.10951 0.12380 0.12536 0.13205 0.13450 0.14006 0.14403 0.15899 0.16325 0.16460 0.16984 0.18078 0.19156 0.19637 0.19899 0.20304 0.21883 0.22080 0.22923 0.24821 0.25625 0.26441 0.27566 0.27909 0.29215 0.31090 0.31864 0.32144 0.34351 0.35170 0.35518 0.36685 0.36966 0.39777 0.40975 0.42121 0.44013 0.44388 0.46612 0.47052 0.48835 0.50605 0.50780 0.51065 0.53307 0.54204 0.57514 0.58791 0.60388 0.63114 0.63988 0.64262 0.67266 0.69539 0.73360 0.75228 0.77568 0.80557 0.81323 0.82346 0.83961 0.86152 0.86799 0.90160 0.92214 0.93599 0.95651 0.97538 1.00198 1.01540 1.03568 1.05945 1.06412 1.08120 1.09317 1.11368 1.12314 1.14743 1.17661 1.20735 1.23879 1.24439 1.29371 1.30802 1.38208 1.40329 1.50422 1.61441 1.69782 1.71867 22.37635 22.41538 22.52650 22.59152 22.60524 22.63774 22.65625 22.67177 31.45524 31.49921 41.44397 41.52359 41.56081 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 O O O N N C C C C C C C C H H H H H H H H H H H H H H H H -0.437342 -0.215288 -0.283601 -0.383219 -0.521324 -0.037336 -0.152268 -0.362156 -0.743579 -0.724595 0.133184 0.208697 -0.520912 0.232359 0.307260 0.196419 0.208292 0.212629 0.225827 0.226525 0.325914 0.205138 0.214151 0.264768 0.223408 0.245320 0.388339 0.289359 0.274031 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O O N N C C C C C C C C -0.049003 -0.215288 -0.283601 -0.057305 0.042066 0.195023 0.154992 0.042555 -0.078597 -0.040538 0.133184 0.208697 -0.052185 0.00000 -4.34211224e-01 -6.76706344e-01 1.04691782e+00 1.23241083e+02 3.56634204e+00 1.12073978e+02 1.44108566e-01 -6.42096169e+00 9.52155604e+01 -13.5125 -0.0009 -0.0009 0.0001 1.5835 8.4486 35.4668 47.5879 51.2905 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 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 35.4144 47.4314 51.2756 66.4899 73.7936 109.2089 118.6787 146.2621 193.5688 205.5324 216.0958 235.6062 244.9455 279.9849 301.2809 352.4818 367.2150 425.6059 473.0867 538.2578 549.9049 580.3670 599.5935 628.1173 668.8215 678.0045 746.3854 782.9144 817.0732 841.8187 892.1197 903.2191 923.7314 962.6317 1010.4833 1040.2161 1049.5340 1075.4542 1110.3567 1133.2783 1138.5026 1161.3594 1173.9311 1221.0587 1250.7694 1260.7677 1288.5217 1293.0290 1304.1024 1319.1159 1336.1559 1342.4872 1349.1210 1394.1992 1397.0170 1441.4518 1463.8423 1474.9668 1477.3338 1481.6689 1488.7479 1501.4414 1617.4254 1663.5300 1665.9967 2972.9222 2975.8223 2977.2225 2978.9782 2991.2749 3025.4064 3027.0091 3036.2585 3067.6628 3069.8823 3076.8906 3083.8309 3444.2418 3519.5737 3546.5176 3559.8090 2.5115 4.2562 8.6706 2.9891 4.1275 2.7256 2.6060 4.0016 1.6956 1.2505 1.6230 1.8973 1.4983 4.3084 3.2099 4.9607 2.8052 2.7579 2.8637 2.4281 3.6967 1.7640 1.9672 1.7080 2.4203 2.6415 2.2241 1.5210 2.2251 3.6256 1.5676 2.4312 4.8004 1.2212 1.4829 2.3516 2.5319 2.5502 2.4946 2.0661 1.6343 2.3283 2.2765 1.9744 1.2752 1.2239 1.9007 1.2785 1.4123 1.3551 1.4477 1.2723 1.4863 1.2140 1.1985 1.0891 1.0739 1.0779 1.1116 1.1878 1.3677 1.0484 6.3481 1.0837 9.0635 1.0551 1.0382 1.0398 1.0602 1.0834 1.0962 1.0859 1.1019 1.0995 1.0988 1.0987 1.1002 1.0458 1.0642 1.0770 1.0954 0.0019 0.0056 0.0134 0.0078 0.0132 0.0192 0.0216 0.0504 0.0374 0.0311 0.0447 0.0621 0.0530 0.1990 0.1717 0.3631 0.2229 0.2943 0.3776 0.4145 0.6586 0.3501 0.4167 0.3970 0.6379 0.7154 0.7300 0.5493 0.8752 1.5138 0.7351 1.1686 2.4134 0.6668 0.8921 1.4992 1.6432 1.7379 1.8121 1.5635 1.2481 1.8502 1.8485 1.7345 1.1754 1.1462 1.8593 1.2594 1.4151 1.3893 1.5228 1.3510 1.5938 1.3904 1.3781 1.3333 1.3558 1.3816 1.4294 1.5363 1.7860 1.3925 9.7846 1.7669 14.8216 5.4942 5.4169 5.4303 5.5434 5.7118 5.9118 5.8622 5.9849 6.0965 6.1009 6.1283 6.1646 7.3098 7.7669 7.9812 8.1784 0.3087 3.8910 1.1952 3.3169 3.3756 0.6466 0.4541 1.6880 35.9497 20.9132 13.1951 3.0201 0.8256 40.6492 0.9138 21.0127 4.2993 1.0783 17.1419 38.2079 30.7021 22.2817 54.1447 102.5485 71.1418 78.2715 273.5724 18.7286 3.9348 41.6183 7.2864 23.7382 15.9218 7.0270 8.1507 13.5194 18.3024 180.6865 14.0146 3.9266 12.4065 12.0883 0.4831 47.8234 10.6221 21.1955 26.8575 26.6606 6.6545 5.9234 2.3966 2.1461 1.4005 18.3720 26.5557 10.8849 5.1648 30.8099 61.5151 32.3070 126.8756 13.7708 136.6164 34.3303 223.6283 14.9487 57.7621 13.6308 31.7661 8.5436 17.7123 25.8473 20.0172 14.6220 68.4136 28.8710 33.1381 1.8092 31.8153 29.5055 2.8004 8 8 8 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.07 -0.02 0.00 -0.07 0.03 0.03 0.00 -0.01 0.01 0.00 -0.07 -0.04 0.03 0.23 0.11 0.04 0.00 0.00 -0.01 -0.03 -0.02 0.07 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