Gaussian 09 GINC-KIMIK2069 CBGUSER 000229989 EM64L-G09RevD.01 4-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 180.12249999999995 0 1 AuxInfo=1/0/N:11,12,13,14,9,10,6,8,7,5,4,3,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,11.2,14.1/rA:24O1NNN2N2C3C3C3C3C3CCC3C3HHHHHHHHHH/rB:;s2;s2;s4;;s1s2s6;s5s6;s6;s8;s3;s3;s9;s10s13;s9;s11;s11;s11;s12;s12;s12;s10;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17512.inp" -scrdir="/scratch/" chk=000229989.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000229989 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 14 14 14 14 12 12 12 12 12 12 12 12 12 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 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 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 (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 1 2 2 2 3 3 4 5 6 6 6 8 9 9 10 10 11 11 11 12 12 12 13 13 14 7 3 4 7 11 12 5 8 7 8 9 10 13 15 14 22 16 17 18 19 20 21 14 23 24 1.2048 1.4226 1.3722 1.4614 1.497 1.497 1.2473 1.4321 1.483 1.4134 1.4077 1.4077 1.3902 1.0943 1.3902 1.0914 1.1009 1.103 1.1033 1.103 1.1008 1.1033 1.4081 1.0902 1.0916 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 2 2 11 2 4 7 7 8 1 1 2 5 5 6 6 6 13 8 8 14 3 3 3 16 16 17 3 3 3 19 19 20 9 9 14 10 10 13 2 2 2 3 3 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 4 7 7 11 12 12 5 8 8 9 9 2 6 6 6 10 10 13 15 15 14 22 22 16 17 18 17 18 18 19 20 21 20 21 21 14 23 23 13 24 24 119.5092 116.9688 123.522 110.921 110.9126 110.9958 123.0554 121.7936 120.5622 120.0596 119.3783 121.9602 126.1059 111.9339 119.1329 120.1042 120.7629 119.7281 119.0902 121.1816 118.8996 119.5141 121.5862 115.1262 107.5802 109.5141 108.8449 108.3116 107.1857 107.5917 115.1257 109.5023 108.841 107.1847 108.3171 120.4783 120.0375 119.4842 120.7528 119.8677 119.3795 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 7 7 3 7 3 3 4 4 2 2 2 12 12 12 2 2 2 11 11 11 2 4 4 8 8 9 9 7 7 9 9 7 7 8 8 5 5 6 6 6 6 15 15 8 8 22 22 9 9 23 23 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 5 5 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 3 3 3 3 4 4 7 7 7 7 11 11 11 11 11 11 12 12 12 12 12 12 5 8 8 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 14 14 14 14 11 12 11 12 5 5 1 6 1 6 16 17 18 16 17 18 19 20 21 19 20 21 8 6 10 1 2 1 2 5 10 5 10 13 15 13 15 14 22 14 22 14 23 14 23 13 24 13 24 10 24 10 24 61.8219 -62.007 -118.188 117.9831 -179.9838 0.0269 -0.0289 179.9762 179.9607 -0.0342 -67.2992 171.1779 55.0025 56.4821 -65.0408 178.7838 -171.288 67.1857 -55.1137 64.9259 -56.6004 -178.8998 -0.0049 -0.0052 179.9931 -179.9712 0.0234 0.0261 -179.9793 -0.0058 179.996 179.9968 -0.0014 -179.9969 0.003 0.0005 -179.9996 -179.9971 0.0026 0.0011 -179.9992 0.0007 -179.9993 -179.9992 0.0008 0.0001 180.0 -179.9996 0.0003 -0.001 179.9991 179.999 -0.0009 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 129 144 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 24 24 24 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= 5460 NPrTT= 28290 LenC2= 5083 LenP2D= 17582. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 6.84D-04 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00406 0.00408 0.00995 0.01014 0.01082 0.01611 0.01662 0.01697 0.01826 0.02044 0.02047 0.02098 0.02102 0.02109 0.02125 0.02157 0.04309 0.06880 0.06887 0.07504 0.07524 0.11733 0.15556 0.16000 0.16000 0.16000 0.16001 0.16001 0.16010 0.16025 0.16187 0.16810 0.18759 0.19268 0.22013 0.22554 0.23380 0.24609 0.25015 0.25667 0.26224 0.27249 0.30709 0.32694 0.33322 0.33335 0.33357 0.33494 0.33588 0.33607 0.34071 0.34341 0.34642 0.34667 0.34813 0.35562 0.38346 0.39941 0.41370 0.43743 0.45125 0.46192 0.46846 0.49661 0.60217 0.98115 RFO step: Lambda=-3.88756169D-07. 1 2 0.00064542 0.00000046 0.00000092 0.00000085 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 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 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 2.37513 2.67535 2.72247 2.71735 2.80023 2.80021 2.46830 2.68980 2.80107 2.69845 2.67764 2.68443 2.65840 2.06831 2.65455 2.06763 2.09992 2.08528 2.08314 2.08528 2.09994 2.08314 2.69016 2.06936 2.06926 1.99982 2.08060 2.20277 1.96293 1.96289 2.01600 2.08748 2.09394 2.09401 2.10054 2.08864 2.15078 2.18302 1.94939 2.13877 2.04543 2.09898 2.09110 2.06517 2.12692 2.08575 2.06485 2.13259 1.97490 1.88168 1.90513 1.90601 1.90684 1.88728 1.88172 1.97479 1.90519 1.90605 1.88728 1.90682 2.10175 2.09235 2.08908 2.10015 2.09295 2.09008 1.15521 -1.15694 -1.98648 1.98455 -3.14151 0.00019 0.00018 3.14148 -3.14153 -0.00023 -1.19734 2.97613 0.92996 1.08830 -1.02142 -3.06759 -2.97618 1.19729 -0.92995 1.02135 -1.08837 3.06757 -0.00010 0.00008 -3.14146 3.14148 0.00019 -0.00020 -3.14149 -0.00013 3.14141 3.14155 -0.00010 -3.14141 0.00014 0.00010 -3.14153 3.14157 0.00000 0.00003 -3.14154 -0.00002 3.14154 -3.14157 -0.00001 0.00005 -3.14158 -3.14157 -0.00001 -0.00005 3.14158 3.14157 0.00001 0.00008 0.00014 0.00020 0.00011 0.00009 0.00009 0.00014 0.00014 -0.00002 0.00000 0.00002 -0.00003 0.00006 0.00000 0.00008 0.00000 0.00001 -0.00001 -0.00002 -0.00001 0.00001 -0.00002 -0.00002 0.00001 0.00000 -0.00007 -0.00001 0.00009 0.00000 0.00000 -0.00001 -0.00010 -0.00004 0.00004 -0.00002 -0.00002 -0.00001 0.00007 -0.00006 0.00006 -0.00008 0.00002 0.00002 -0.00001 -0.00001 0.00002 0.00000 -0.00002 -0.00005 -0.00004 -0.00003 0.00004 0.00004 0.00005 -0.00004 -0.00005 -0.00003 0.00004 0.00005 0.00004 0.00000 -0.00001 0.00001 -0.00003 0.00000 0.00003 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00002 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00006 0.00044 -0.00045 0.00056 0.00031 0.00031 -0.00002 0.00030 0.00002 0.00006 0.00011 -0.00007 0.00014 0.00000 0.00018 0.00001 0.00007 -0.00006 -0.00005 -0.00006 0.00007 -0.00005 0.00004 0.00003 0.00002 -0.00008 -0.00023 0.00031 -0.00024 -0.00024 -0.00037 0.00011 -0.00030 0.00004 -0.00003 -0.00002 -0.00007 0.00044 -0.00037 0.00021 -0.00023 0.00002 0.00000 0.00002 -0.00002 0.00003 0.00004 -0.00007 -0.00021 -0.00019 -0.00008 0.00017 0.00013 0.00020 -0.00019 -0.00022 -0.00008 0.00017 0.00020 0.00013 -0.00002 0.00002 0.00000 -0.00002 -0.00003 0.00005 -0.00046 0.00049 -0.00048 0.00047 -0.00004 -0.00003 -0.00008 0.00008 -0.00009 0.00006 0.00051 0.00056 0.00047 -0.00040 -0.00036 -0.00045 -0.00057 -0.00052 -0.00048 0.00035 0.00040 0.00044 -0.00002 0.00003 0.00003 0.00011 -0.00005 0.00011 -0.00005 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00014 0.00004 0.00090 -0.00016 0.00007 0.00008 0.00020 0.00012 -0.00012 -0.00009 -0.00005 -0.00001 0.00001 0.00001 0.00003 0.00000 -0.00004 0.00001 -0.00001 0.00001 -0.00004 -0.00001 -0.00007 -0.00001 0.00000 -0.00020 0.00012 0.00008 -0.00013 -0.00012 -0.00009 -0.00041 0.00015 0.00009 0.00001 -0.00010 0.00001 -0.00006 0.00005 0.00004 -0.00009 0.00005 0.00008 -0.00004 -0.00004 0.00004 -0.00001 -0.00003 -0.00021 -0.00006 -0.00014 0.00009 0.00011 0.00023 -0.00006 -0.00020 -0.00014 0.00008 0.00023 0.00011 0.00002 -0.00009 0.00008 -0.00009 -0.00003 0.00012 -0.00013 0.00023 -0.00008 0.00027 0.00002 -0.00003 -0.00007 -0.00001 -0.00001 0.00004 0.00069 0.00076 0.00059 0.00031 0.00037 0.00021 -0.00073 -0.00067 -0.00057 -0.00034 -0.00028 -0.00018 0.00000 0.00001 0.00002 0.00003 -0.00003 0.00003 -0.00003 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00008 0.00048 0.00046 0.00040 0.00038 0.00038 0.00019 0.00042 -0.00010 -0.00003 0.00006 -0.00008 0.00015 0.00001 0.00021 0.00000 0.00002 -0.00004 -0.00006 -0.00004 0.00003 -0.00006 -0.00004 0.00003 0.00001 -0.00029 -0.00011 0.00039 -0.00036 -0.00035 -0.00045 -0.00029 -0.00016 0.00013 -0.00002 -0.00011 -0.00006 0.00038 -0.00032 0.00024 -0.00032 0.00007 0.00008 -0.00002 -0.00007 0.00008 0.00002 -0.00010 -0.00042 -0.00025 -0.00022 0.00026 0.00023 0.00043 -0.00025 -0.00041 -0.00022 0.00026 0.00043 0.00023 0.00000 -0.00007 0.00007 -0.00012 -0.00005 0.00017 -0.00060 0.00071 -0.00057 0.00075 -0.00002 -0.00006 -0.00014 0.00006 -0.00011 0.00010 0.00121 0.00132 0.00106 -0.00010 0.00001 -0.00024 -0.00130 -0.00119 -0.00105 0.00001 0.00012 0.00026 -0.00002 0.00004 0.00005 0.00013 -0.00008 0.00014 -0.00008 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 2.37522 2.67584 2.72293 2.71775 2.80061 2.80060 2.46848 2.69022 2.80097 2.69843 2.67770 2.68435 2.65855 2.06832 2.65476 2.06763 2.09994 2.08523 2.08309 2.08523 2.09997 2.08309 2.69012 2.06939 2.06928 1.99953 2.08049 2.20316 1.96258 1.96253 2.01555 2.08719 2.09379 2.09414 2.10052 2.08852 2.15072 2.18340 1.94907 2.13902 2.04512 2.09905 2.09118 2.06515 2.12686 2.08583 2.06487 2.13249 1.97448 1.88143 1.90491 1.90627 1.90708 1.88771 1.88147 1.97438 1.90496 1.90631 1.88771 1.90706 2.10175 2.09228 2.08916 2.10004 2.09290 2.09025 1.15461 -1.15623 -1.98705 1.98530 -3.14153 0.00014 0.00003 3.14154 3.14155 -0.00012 -1.19613 2.97745 0.93103 1.08820 -1.02141 -3.06783 -2.97748 1.19610 -0.93100 1.02136 -1.08826 3.06783 -0.00012 0.00012 -3.14141 -3.14157 0.00011 -0.00006 -3.14157 -0.00011 3.14141 3.14156 -0.00010 -3.14141 0.00014 0.00010 -3.14153 3.14155 -0.00001 0.00002 -3.14154 -0.00002 3.14155 -3.14157 0.00000 0.00005 -3.14158 -3.14157 -0.00002 -0.00006 3.14158 3.14156 0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000198 0.000043 0.002550 0.000646 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.966994e-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 1 2 2 2 3 3 4 5 6 6 6 8 9 9 10 10 11 11 11 12 12 12 13 13 14 7 3 4 7 11 12 5 8 7 8 9 10 13 15 14 22 16 17 18 19 20 21 14 23 24 1.2569 1.4157 1.4407 1.438 1.4818 1.4818 1.3062 1.4234 1.4823 1.428 1.4169 1.4205 1.4068 1.0945 1.4047 1.0941 1.1112 1.1035 1.1024 1.1035 1.1112 1.1024 1.4236 1.0951 1.095 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 3 3 4 2 2 11 2 4 7 7 8 1 1 2 5 5 6 6 6 13 8 8 14 3 3 3 16 16 17 3 3 3 19 19 20 9 9 14 10 10 13 2 2 2 3 3 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 4 7 7 11 12 12 5 8 8 9 9 2 6 6 6 10 10 13 15 15 14 22 22 16 17 18 17 18 18 19 20 21 20 21 21 14 23 23 13 24 24 114.5811 119.2096 126.2092 112.4678 112.465 115.5082 119.604 119.9742 119.9781 120.352 119.67 123.2304 125.0777 111.6919 122.5426 117.1947 120.2627 119.811 118.3253 121.8638 119.5048 118.3071 122.1881 113.1537 107.8122 109.1559 109.2066 109.2541 108.1331 107.8144 113.1472 109.1591 109.2088 108.1334 109.2529 120.4216 119.8828 119.6956 120.33 119.9173 119.7527 -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|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = -0.0001|-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 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 4 4 7 7 3 7 3 3 4 4 2 2 2 12 12 12 2 2 2 11 11 11 2 4 4 8 8 9 9 7 7 9 9 7 7 8 8 5 5 6 6 6 6 15 15 8 8 22 22 9 9 23 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 5 5 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 3 3 3 3 4 4 7 7 7 7 11 11 11 11 11 11 12 12 12 12 12 12 5 8 8 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 14 14 14 11 12 11 12 5 5 1 6 1 6 16 17 18 16 17 18 19 20 21 19 20 21 8 6 10 1 2 1 2 5 10 5 10 13 15 13 15 14 22 14 22 14 23 14 23 13 24 13 24 10 24 10 66.1886 -66.2879 -113.817 113.7066 -179.995 0.0109 0.01 179.9933 180.0038 -0.0129 -68.6024 170.5196 53.2829 62.3549 -58.5231 -175.7598 -170.5223 68.5994 -53.2823 58.519 -62.3592 175.759 -0.0056 0.0045 -179.9925 -180.0063 0.0108 -0.0112 -179.9941 -0.0075 179.9894 179.9973 -0.0058 -179.9894 0.0082 0.0057 -179.9967 179.9985 0.0 0.0014 -179.997 -0.0014 179.9972 -179.9989 -0.0003 0.0029 -179.9992 -179.9987 -0.0008 -0.003 179.9992 179.9984 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 180.12249999999995 AuxInfo=1/0/N:11,12,13,14,9,10,6,8,7,5,4,3,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,11.2,14.1/rA:24O1NNN2N2C3C3C3C3C3CCC3C3HHHHHHHHHH/rB:;s2;s2;s4;;s1s2s6;s5s6;s6;s8;s3;s3;s9;s10s13;s9;s11;s11;s11;s12;s12;s12;s10;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.334748 0.000000 2.755243 1.422605 0.000000 3.585248 1.372193 2.414493 0.000000 4.066324 2.303404 3.576938 1.247271 0.000000 2.399294 2.440090 3.750559 2.782800 2.453452 0.000000 1.204788 1.461372 2.458668 2.496675 2.864793 1.483018 0.000000 3.643588 2.751063 4.173009 2.342802 1.432088 1.413406 2.515688 0.000000 2.908452 3.755050 4.951345 4.188945 3.739699 1.407742 2.504505 2.435498 0.000000 4.845224 4.157391 5.578350 3.605903 2.460631 2.452470 3.810614 1.407679 2.824068 0.000000 3.805553 2.405368 1.497018 2.955893 4.114647 4.654446 3.498025 4.896688 5.873551 6.245751 0.000000 3.802466 2.405259 1.497033 2.957351 4.115885 4.653501 3.496285 4.896887 5.872137 6.246132 2.467414 0.000000 4.294808 4.857266 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180.12249999999995 AuxInfo=1/0/N:11,12,13,14,9,10,6,8,7,5,4,3,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,11.2,14.1/rA:24O1NNN2N2C3C3C3C3C3CCC3C3HHHHHHHHHH/rB:;s2;s2;s4;;s1s2s6;s5s6;s6;s8;s3;s3;s9;s10s13;s9;s11;s11;s11;s12;s12;s12;s10;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.372402 0.000000 2.823646 1.415737 0.000000 3.710520 1.440671 2.403481 0.000000 4.190741 2.375035 3.609177 1.306167 0.000000 2.432718 2.416704 3.740672 2.845008 2.500355 0.000000 1.256867 1.437959 2.461499 2.567260 2.935477 1.482265 0.000000 3.694278 2.729066 4.140611 2.364275 1.423378 1.427959 2.520196 0.000000 2.927013 3.741571 4.961289 4.259256 3.780379 1.416946 2.515441 2.459660 0.000000 4.897753 4.148809 5.558278 3.628007 2.427361 2.470134 3.824273 1.420540 2.845258 0.000000 3.811592 2.409057 1.481818 2.967518 4.171641 4.628629 3.470022 4.871854 5.853868 6.234234 0.000000 3.810184 2.409009 1.481808 2.968421 4.172379 4.628107 3.469104 4.871949 5.853049 6.234337 2.506534 0.000000 4.331047 4.856981 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2.798182 2.173750 2.787005 3.956383 4.998930 4.068123 4.922753 6.321314 6.200317 2.846354 1.111242 7.343626 7.291861 6.672978 2.739663 3.176008 3.851876 1.805387 0.000000 3.595992 2.617849 2.117339 3.276729 4.280084 4.408822 3.336185 4.763094 5.506487 6.065788 3.436479 1.102352 6.649002 6.888287 5.645023 3.851975 3.704495 4.226594 1.786065 1.804962 0.000000 5.834005 4.743001 6.104350 3.911682 2.607518 3.449018 4.684350 2.165442 3.938978 1.094141 6.673480 6.673894 3.459427 2.192690 5.032986 6.460807 7.758417 6.573993 7.758773 6.461133 6.574751 0.000000 5.009780 5.846746 7.116868 6.131554 5.340558 3.436000 4.684008 3.918253 2.170984 3.440853 7.961176 7.960353 1.095059 2.184089 2.530221 8.354875 8.870147 7.545427 8.869457 8.353899 7.544026 4.363671 0.000000 6.220916 6.084196 7.495645 5.762276 4.595146 3.926984 5.409231 3.435261 3.443903 2.169478 8.211578 8.211351 2.184663 1.095007 4.363573 8.273531 9.257178 7.913391 9.257000 8.273149 7.913049 2.533816 2.509461 0.000000 1.5904014 0.4673070 0.3911545 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= 156 156 156 156 156 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 5460 NPrTT= 28290 LenC2= 5081 LenP2D= 17548. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 7.35D-04 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 156 156 156 156 156 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -641.961727614804 -641.240229559320 0.721498055485 -641.683854770112 -0.443625210793 -642.090343393920 -0.406488623808 -642.218298555253 -0.127955161333 -642.261337528313 -0.043038973060 -642.267629966541 -0.006292438228 -642.268430716672 -0.000800750131 -642.268502336385 -0.000071619712 -642.268506528053 -0.000004191668 -642.268551402669 -0.000044874617 -642.268550873899 0.000000528770 -642.268551601683 -0.000000727784 -642.268551613817 -0.000000012134 -642.268551632429 -0.000000018612 -642.268551634695 -0.000000002266 -642.268551634747 -0.000000000052 -642.268551634778 -0.000000000031 -642.268551634767 0.000000000012 -642.268551635 19 6.398660728586e+02 -3.229524165613e+03 1.081217277506e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137518. IVT= 97318 IEndB= 97318 NGot= 402653184 MDV= 319602227 LenX= 319602227 LenY= 319576186 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.86344478e-01 -2.55391518e-01 -2.62316458e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 8 7 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.016351496 0.072385677 0.000772459 0.017509609 0.033905373 0.000400341 -0.010804580 -0.020207888 -0.000266726 -0.073560193 -0.010401422 -0.000186668 0.072762574 -0.031551926 -0.000283120 -0.002217793 0.005518047 0.000063276 0.010597912 -0.064455755 -0.000696389 -0.017429940 -0.000257300 -0.000014257 -0.006042315 0.012455328 0.000135335 -0.003769711 -0.011707211 -0.000137456 0.000637864 0.010884888 0.005371714 0.000667571 0.011054649 -0.005094651 0.009416511 0.005727405 0.000074691 0.012110046 -0.003115877 -0.000025069 -0.001032525 0.000196089 0.000000691 0.001471375 -0.005935397 -0.003656292 -0.000471984 0.000398349 -0.001279562 0.001145426 0.000861133 -0.001091628 -0.000473375 0.000377546 0.001298524 0.001468334 -0.006057808 0.003510276 0.001131769 0.000822031 0.001110337 -0.001358947 -0.002015167 -0.000023999 0.002394999 0.002317604 0.000027933 0.002198870 -0.001198368 -0.000009758 0.073560193 0.018618625 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -642.281818754139 -642.281849682767 -0.000030928628 -642.281847700216 0.000001982551 -642.281850089852 -0.000002389636 -642.281850078478 0.000000011374 -642.281850129924 -0.000000051446 -642.281850131019 -0.000000001095 -642.281850131257 -0.000000000238 -642.281850131261 -0.000000000003 -642.281850131271 -0.000000000010 -642.281850131 10 6.392936734705e+02 -3.216265792038e+03 1.074983993044e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137518. IVT= 97318 IEndB= 97318 NGot= 402653184 MDV= 319602227 LenX= 319602227 LenY= 319576186 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= 12880 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 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 -18.751526 -14.101366 -14.092847 -14.055644 -14.040819 -10.021728 -9.969070 -9.948017 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0.695198 0.734120 0.747565 0.800275 0.814919 0.823280 0.841771 0.902904 0.904828 0.924542 0.941687 0.949370 0.959936 0.981167 0.993770 1.024890 1.046465 1.094012 1.112374 1.113916 1.115533 1.149968 1.170854 1.181467 1.206349 1.269580 1.303620 1.379207 1.416019 1.450770 1.497986 1.695008 22.244201 22.478569 22.529096 22.548894 22.572803 22.574835 22.652368 22.655878 22.749397 31.363099 31.441545 31.487265 31.546231 41.550089 29.117186 22.045950 22.047292 22.044971 22.049860 15.956047 15.953098 15.952161 15.955973 15.955758 15.954472 15.954432 15.957095 15.957813 2.022943 2.523067 2.136156 1.606065 2.022261 1.768977 1.670417 1.445083 1.857855 1.672907 1.738023 1.596687 1.393850 1.605725 1.516716 1.302402 1.360326 1.407482 1.252399 1.283419 1.063630 2.264948 1.230117 1.143009 1.471573 1.518391 1.159938 1.514841 1.192145 1.854194 1.452104 1.309375 2.223137 1.880469 2.401569 1.882528 1.931955 1.716273 1.776423 1.955741 2.957874 1.919024 1.631275 1.429026 1.951817 1.554456 1.236467 1.220794 1.387378 1.522379 1.615599 1.247467 1.122372 1.673583 1.009349 1.468448 1.484856 1.324297 1.547154 1.701336 1.564430 1.627909 1.280348 2.021061 1.900892 1.328945 2.111078 1.391074 1.511448 1.249586 1.177851 1.418039 1.972151 2.100205 1.947960 2.105949 2.319570 1.503355 1.910888 2.390160 2.122160 2.113454 2.374609 1.736112 2.326998 2.298850 1.649210 2.013948 2.820081 2.126301 1.857246 2.047364 2.313130 2.284642 3.011489 2.240596 2.274034 2.124580 2.487956 2.079527 2.577913 2.199109 2.421590 2.475124 2.381162 2.634923 2.772658 2.836905 2.806584 2.954818 3.006503 2.655396 2.986024 2.785466 2.740776 2.748118 2.588298 2.512462 2.598885 2.569149 2.717389 2.877210 2.764267 2.782456 2.509132 2.770817 3.663822 4.062357 4.112467 2.995636 4.148894 5.190672 57.413176 57.408597 57.389879 57.402286 57.404680 57.396333 57.398948 57.394959 57.382291 80.099160 80.073525 80.061468 80.046667 105.843680 6.392936734705D+02 PT1118.100S Thu Jan 4 23:06:54 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O N N N N C C C C C C C C C H H H H H H H H H H -0.168481 -0.261054 -0.030319 -0.004024 -0.082601 0.113098 0.208110 0.053576 -0.321165 -0.309691 -0.603225 -0.603228 -0.226768 -0.195447 0.274684 0.234098 0.228181 0.241265 0.228177 0.234095 0.241327 0.265731 0.242219 0.241439 0.00000 -10.02173 -9.96907 -9.94802 -9.93767 -9.93661 -9.93511 -9.93368 -9.92281 -9.92280 -1.00925 -0.95739 -0.91249 -0.81228 -0.78446 -0.73314 -0.71293 -0.65444 -0.64270 -0.62826 -0.58344 -0.56501 -0.53040 -0.49489 -0.46600 -0.44797 -0.44657 -0.42559 -0.40709 -0.40202 -0.39940 -0.37533 -0.36467 -0.36100 -0.35458 -0.35025 -0.34334 -0.34000 -0.33837 -0.30537 -0.27488 -0.25407 -0.24565 -0.22975 -0.21220 -0.18624 -0.11373 -0.09154 -0.04040 -0.00063 0.05045 0.07008 0.09337 0.09771 0.10015 0.10233 0.11058 0.11902 0.12814 0.13822 0.15013 0.15916 0.16362 0.17647 0.17982 0.18085 0.19723 0.20434 0.20452 0.23013 0.23567 0.23955 0.24623 0.25686 0.26255 0.27909 0.28498 0.28811 0.29596 0.31116 0.32506 0.33262 0.34173 0.34969 0.34971 0.35565 0.36817 0.37345 0.37915 0.38049 0.39101 0.39947 0.42921 0.43160 0.44978 0.45288 0.48433 0.49161 0.51654 0.52964 0.55141 0.55882 0.58861 0.59288 0.60239 0.61642 0.62296 0.65347 0.66395 0.67186 0.69520 0.73412 0.74756 0.80028 0.81492 0.82328 0.84177 0.90290 0.90483 0.92454 0.94169 0.94937 0.95994 0.98117 0.99377 1.02489 1.04646 1.09401 1.11237 1.11392 1.11553 1.14997 1.17085 1.18147 1.20635 1.26958 1.30362 1.37921 1.41602 1.45077 1.49799 1.69501 22.24420 22.47857 22.52910 22.54889 22.57280 22.57483 22.65237 22.65588 22.74940 31.36310 31.44154 31.48726 31.54623 41.55009 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 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 -18.75153 -14.10137 -14.09285 -14.05564 -14.04082 -10.02173 -9.96907 -9.94802 -9.93767 -9.93661 -9.93511 -9.93368 -9.92281 -9.92280 -1.00925 -0.95739 -0.91249 -0.81228 -0.78446 -0.73314 -0.71293 -0.65444 -0.64270 -0.62826 -0.58344 -0.56501 -0.53040 -0.49489 -0.46600 -0.44797 -0.44657 -0.42559 -0.40709 -0.40202 -0.39940 -0.37533 -0.36467 -0.36100 -0.35458 -0.35025 -0.34334 -0.34000 -0.33837 -0.30537 -0.27488 -0.25407 -0.24565 -0.22975 -0.21220 -0.18624 -0.11373 -0.09154 -0.04040 -0.00063 0.05045 0.07008 0.09337 0.09771 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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 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 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 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 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-0.019084 -0.086891 0.156924 0.211866 0.044020 -0.317964 -0.297687 -0.590412 -0.590415 -0.221344 -0.202541 0.277862 0.228559 0.224921 0.242017 0.224945 0.228514 0.242038 0.264245 0.239875 0.240215 0.00000 6.68274325e-01 -3.32069150e-01 -3.70815822e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.6986 -0.8440 -0.0094 1.8968 -58.5787 -92.8709 -80.1607 3.6935 0.0633 -0.1449 18.6247 -15.6675 -2.9573 3.6935 0.0633 -0.1449 25.7562 4.2304 0.5715 36.9623 -3.6909 0.1178 -11.9196 3.3246 0.1928 0.5643 -2383.6141 -797.5717 -238.0208 -7.8840 -1.0023 12.3944 -3.3469 -1.5059 -3.0571 -571.0700 -520.2453 -167.6392 -0.5876 -0.1891 -6.2630 0 -642.2818501 4.45E-9 7.159E-5 13.8470262,-11.6483806,-2.1986456,2.7460334,0.047096,-0.1076973 C01 [X(C9H10N4O1)] 0.6682743 -0.3320691 -0.0037082 @ -0.000056864 0.000071140 -0.000015309 0.000141606 0.000045317 -0.000007186 -0.000057497 0.000137909 0.000000051 -0.000186641 -0.000196982 -0.000005409 0.000077173 -0.000161698 0.000001534 -0.000078136 -0.000058019 -0.000011859 0.000136179 0.000102792 0.000039902 0.000104185 0.000162671 -0.000000466 -0.000036865 0.000016786 -0.000001225 -0.000114843 -0.000050252 0.000000789 -0.000096033 -0.000037803 0.000179679 -0.000096025 -0.000035136 -0.000180924 0.000046585 -0.000041181 0.000000251 0.000087126 0.000073078 0.000001492 -0.000000059 0.000004091 -0.000000390 0.000024572 -0.000016032 -0.000035451 0.000014423 -0.000001660 -0.000044141 0.000022037 0.000000593 -0.000034889 0.000014211 -0.000003629 0.000042917 0.000024341 -0.000018041 0.000034822 0.000022308 -0.000001860 0.000034047 0.000008831 0.000002417 0.000001084 -0.000000751 0.000016490 0.000000294 0.000000140 -0.000010993 0.000000388 180.12249999999995 AuxInfo=1/0/N:11,12,13,14,9,10,6,8,7,5,4,3,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,11.2,14.1/rA:24O1NNN2N2C3C3C3C3C3CCC3C3HHHHHHHHHH/rB:;s2;s2;s4;;s1s2s6;s5s6;s6;s8;s3;s3;s9;s10s13;s9;s11;s11;s11;s12;s12;s12;s10;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000229989 EM64L-G09RevD.01 4-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C9H10N4O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 180.12249999999995 0 1 AuxInfo=1/0/N:11,12,13,14,9,10,6,8,7,5,4,3,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,11.2,14.1/rA:24O1NNN2N2C3C3C3C3C3CCC3C3HHHHHHHHHH/rB:;s2;s2;s4;;s1s2s6;s5s6;s6;s8;s3;s3;s9;s10s13;s9;s11;s11;s11;s12;s12;s12;s10;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19075.inp" -scrdir="/scratch/" chk=000229989-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 000229989 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 14 14 14 14 12 12 12 12 12 12 12 12 12 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 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 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 (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| 0.000205 0.000071 0.004693 0.001591 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.074258e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 859.7062476253 160 376 160 50 50 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 24 24 24 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 0 180.12249999999995 AuxInfo=1/0/N:11,12,13,14,9,10,6,8,7,5,4,3,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,11.2,14.1/rA:24O1NNN2N2C3C3C3C3C3CCC3C3HHHHHHHHHH/rB:;s2;s2;s4;;s1s2s6;s5s6;s6;s8;s3;s3;s9;s10s13;s9;s11;s11;s11;s12;s12;s12;s10;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.372403 0.000000 2.823647 1.415737 0.000000 3.710520 1.440670 2.403481 0.000000 4.190741 2.375034 3.609177 1.306167 0.000000 2.432717 2.416704 3.740672 2.845009 2.500356 0.000000 1.256867 1.437959 2.461499 2.567260 2.935477 1.482264 0.000000 3.694278 2.729066 4.140611 2.364276 1.423379 1.427959 2.520195 0.000000 2.927013 3.741571 4.961289 4.259256 3.780380 1.416946 2.515441 2.459660 0.000000 4.897753 4.148808 5.558278 3.628006 2.427361 2.470134 3.824272 1.420540 2.845259 0.000000 3.811592 2.409057 1.481818 2.967518 4.171640 4.628629 3.470022 4.871854 5.853868 6.234233 0.000000 3.810184 2.409009 1.481807 2.968420 4.172379 4.628107 3.469104 4.871949 5.853050 6.234336 2.506535 0.000000 4.331047 4.856981 6.176503 5.054301 4.245726 2.443079 3.802440 2.823222 1.406765 2.453459 7.011578 7.010921 0.000000 5.145480 5.019952 6.425920 4.801759 3.718404 2.832025 4.314252 2.440638 2.456349 1.404727 7.173804 7.173530 1.423572 0.000000 2.608614 4.108028 5.122506 4.916416 4.658305 2.162720 2.703755 3.441584 1.094503 3.939516 6.041542 6.040410 2.191474 3.460121 0.000000 4.656391 2.798347 2.173828 2.786102 3.955678 4.999581 4.069083 4.922789 6.322257 6.200342 1.111229 2.846415 7.344434 7.292288 6.674199 0.000000 4.378709 3.331402 2.100914 3.988353 5.232109 5.570398 4.286968 5.918874 6.732983 7.300439 1.103481 2.732087 7.958032 8.204558 6.798560 1.805352 0.000000 3.598443 2.617863 2.117307 3.275304 4.278821 4.409683 3.337728 4.762872 5.507890 6.065554 1.102351 3.436449 6.650107 6.888708 5.647002 1.804963 1.786060 0.000000 4.377555 3.331390 2.100933 3.989014 5.232692 5.570003 4.286275 5.918968 6.732321 7.300540 2.732087 1.103481 7.957496 8.204346 6.797617 3.175991 2.492137 3.704493 0.000000 4.655057 2.798183 2.173750 2.787005 3.956383 4.998931 4.068124 4.922753 6.321315 6.200317 2.846354 1.111242 7.343627 7.291862 6.672979 2.739664 3.176009 3.851877 1.805387 0.000000 3.595992 2.617850 2.117338 3.276729 4.280084 4.408823 3.336186 4.763094 5.506488 6.065788 3.436479 1.102352 6.649003 6.888288 5.645023 3.851976 3.704494 4.226595 1.786065 1.804962 0.000000 5.834004 4.743000 6.104350 3.911682 2.607518 3.449018 4.684349 2.165442 3.938978 1.094141 6.673480 6.673894 3.459426 2.192690 5.032986 6.460807 7.758417 6.573993 7.758773 6.461133 6.574751 0.000000 5.009779 5.846746 7.116867 6.131554 5.340558 3.435999 4.684007 3.918253 2.170983 3.440853 7.961176 7.960353 1.095059 2.184088 2.530221 8.354874 8.870146 7.545427 8.869457 8.353900 7.544026 4.363670 0.000000 6.220916 6.084195 7.495645 5.762276 4.595147 3.926984 5.409231 3.435260 3.443903 2.169479 8.211578 8.211351 2.184662 1.095007 4.363573 8.273530 9.257178 7.913391 9.257001 8.273149 7.913050 2.533816 2.509461 0.000000 C9H10N4O 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 0 180.12249999999995 AuxInfo=1/0/N:11,12,13,14,9,10,6,8,7,5,4,3,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,11.2,14.1/rA:24O1NNN2N2C3C3C3C3C3CCC3C3HHHHHHHHHH/rB:;s2;s2;s4;;s1s2s6;s5s6;s6;s8;s3;s3;s9;s10s13;s9;s11;s11;s11;s12;s12;s12;s10;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 1.5904013 0.4673070 0.3911545 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= 5460 NPrTT= 28290 LenC2= 5081 LenP2D= 17548. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 7.35D-04 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 156 156 156 156 156 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -641.961872479972 -641.068798751118 0.893073728853 -641.619678249708 -0.550879498590 -642.017224482833 -0.397546233125 -642.227660816181 -0.210436333348 -642.271297955182 -0.043637139001 -642.280221992001 -0.008924036818 -642.281624743266 -0.001402751265 -642.281808469326 -0.000183726060 -642.281820401895 -0.000011932569 -642.281822444427 -0.000002042532 -642.281848545999 -0.000026101573 -642.281848607174 -0.000000061174 -642.281848617467 -0.000000010293 -642.281848662184 -0.000000044717 -642.281848681538 -0.000000019354 -642.281848682015 -0.000000000477 -642.281848682081 -0.000000000065 -642.281848682086 -0.000000000005 -642.281848682085 0.000000000001 -642.281848682 20 6.392936839279e+02 -3.216265760552e+03 1.074983980317e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=85137782. IVT= 97582 IEndB= 97582 NGot= 939524096 MDV= 856472875 LenX= 856472875 LenY= 856446834 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= 12880 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 939523692 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=85047422. 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 7.33D-15 1.33D-09 XBig12= 5.10D+02 1.58D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 7.33D-15 1.33D-09 XBig12= 2.19D+02 3.06D+00. 72 vectors produced by pass 2 Test12= 7.33D-15 1.33D-09 XBig12= 9.70D-01 1.10D-01. 72 vectors produced by pass 3 Test12= 7.33D-15 1.33D-09 XBig12= 9.92D-04 2.98D-03. 53 vectors produced by pass 4 Test12= 7.33D-15 1.33D-09 XBig12= 2.44D-07 4.99D-05. 12 vectors produced by pass 5 Test12= 7.33D-15 1.33D-09 XBig12= 1.97D-11 6.77D-07. 2 vectors produced by pass 6 Test12= 7.33D-15 1.33D-09 XBig12= 2.01D-15 5.90D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 355 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 131.86 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 198.559 2.610 129.246 -0.002 -0.010 67.778 385.184 19.423 322.269 -0.013 -0.049 101.947 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1046S Thu Jan 4 23:13:45 2018 -18.75153 -14.10137 -14.09285 -14.05564 -14.04082 -10.02173 -9.96907 -9.94802 -9.93767 -9.93661 -9.93511 -9.93368 -9.92281 -9.92280 -1.00925 -0.95739 -0.91249 -0.81228 -0.78446 -0.73314 -0.71293 -0.65444 -0.64270 -0.62826 -0.58344 -0.56501 -0.53040 -0.49489 -0.46600 -0.44797 -0.44657 -0.42559 -0.40709 -0.40202 -0.39940 -0.37533 -0.36467 -0.36100 -0.35458 -0.35025 -0.34334 -0.34000 -0.33837 -0.30537 -0.27488 -0.25407 -0.24565 -0.22975 -0.21220 -0.18624 -0.11373 -0.09154 -0.04040 -0.00063 0.05045 0.07008 0.09337 0.09771 0.10015 0.10233 0.11058 0.11902 0.12814 0.13822 0.15013 0.15916 0.16362 0.17647 0.17982 0.18085 0.19723 0.20434 0.20452 0.23013 0.23567 0.23955 0.24623 0.25686 0.26255 0.27909 0.28498 0.28811 0.29596 0.31116 0.32506 0.33262 0.34173 0.34969 0.34971 0.35565 0.36817 0.37345 0.37915 0.38049 0.39101 0.39948 0.42921 0.43160 0.44978 0.45288 0.48433 0.49161 0.51654 0.52964 0.55141 0.55882 0.58861 0.59288 0.60239 0.61642 0.62296 0.65347 0.66394 0.67186 0.69520 0.73412 0.74757 0.80027 0.81492 0.82328 0.84177 0.90290 0.90483 0.92454 0.94169 0.94937 0.95994 0.98117 0.99377 1.02489 1.04646 1.09401 1.11238 1.11392 1.11553 1.14997 1.17085 1.18147 1.20635 1.26958 1.30362 1.37921 1.41602 1.45077 1.49799 1.69500 22.24420 22.47857 22.52910 22.54889 22.57280 22.57484 22.65237 22.65588 22.74940 31.36310 31.44154 31.48726 31.54623 41.55009 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 O N N N N C C C C C C C C C H H H H H H H H H H -0.215248 -0.246599 -0.037816 -0.019083 -0.086892 0.156926 0.211864 0.044025 -0.317963 -0.297691 -0.590420 -0.590412 -0.221344 -0.202539 0.277861 0.228561 0.224922 0.242019 0.224945 0.228514 0.242037 0.264246 0.239875 0.240214 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 O N N N N C C C C C C C C C -0.215248 -0.246599 -0.037816 -0.019083 -0.086892 0.156926 0.211864 0.044025 -0.040102 -0.033445 0.105083 0.105083 0.018530 0.037675 0.00000 -6.66707629e-01 -3.35230061e-01 6.26291026e-04 1.98559024e+02 2.60964251e+00 1.29246258e+02 -1.78507749e-03 -9.82700433e-03 6.77777206e+01 -42.3188 -7.1754 -4.3935 -0.0003 0.0001 0.0005 8.9520 54.4180 115.7132 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -42.2426 54.4112 115.7131 138.6924 178.2078 198.3318 202.3365 219.0459 274.7181 283.6467 387.8238 414.8804 426.0223 447.8475 471.2822 519.2033 534.5618 548.1465 606.9376 657.3143 677.2284 726.0840 773.6228 790.4654 816.5738 870.8577 902.1857 904.8595 955.8953 984.2235 1009.2667 1018.1695 1024.0189 1077.0323 1096.1007 1115.9919 1159.6287 1169.9887 1191.5550 1222.0224 1227.9858 1255.8897 1275.2595 1373.3224 1406.8750 1412.4996 1432.8399 1443.0752 1452.7721 1460.2029 1466.2771 1474.4328 1486.7912 1567.5803 1612.3560 1631.0640 2940.1830 2946.1531 3055.0816 3056.8491 3102.1395 3106.7759 3141.2928 3155.4038 3169.1045 3178.6229 3.0586 4.9156 4.8311 2.8683 3.9657 1.1243 1.1397 5.3983 4.8315 3.5804 4.4904 3.7647 4.3627 4.1328 8.6397 4.2871 7.4478 8.6882 5.1166 6.6633 4.5823 7.1138 4.4892 1.4055 6.9502 6.8377 1.4344 10.9376 4.0481 1.3758 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