Gaussian 09 GINC-KIMIK2033 CBGUSER 000187177 EM64L-G09RevD.01 12-Oct-2017 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 176.08589999999992 0 1 AuxInfo=1/0/N:7,9,11,8,10,12,13,6,5,1,2,4,3/CRV:7.3,8.2,12.1,13.1/rA:27OOO1O1NN2CCCCCCC3HHHHHHHHHHHHHH/rB:;;;;s3s5;;s5s7;s7;s5;s10;s1s9;s2s4s11;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10143.inp" -scrdir="/scratch/" chk=000187177.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 000187177 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 16 16 16 16 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 0 0 0 0 2 2 0 0 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 2 2 3 4 5 5 5 7 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 26 13 27 6 13 6 8 10 8 9 14 15 16 17 12 18 19 11 20 21 13 22 23 24 25 1.4331 0.9768 1.3761 0.9956 1.2024 1.2081 1.3332 1.4915 1.491 1.5371 1.5304 1.1092 1.1082 1.1165 1.1131 1.5328 1.1098 1.1073 1.5356 1.1127 1.1173 1.4959 1.1127 1.1193 1.1073 1.1039 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 13 6 6 8 3 8 8 8 9 9 14 5 5 5 7 7 16 7 7 7 12 12 18 5 5 5 11 11 20 10 10 10 13 13 22 1 1 1 9 9 24 2 2 4 1 2 5 5 5 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 11 11 11 12 12 12 12 12 12 13 13 13 26 27 8 10 10 5 9 14 15 14 15 15 7 16 17 16 17 17 12 18 19 18 19 19 11 20 21 20 21 21 13 22 23 22 23 23 9 24 25 24 25 25 4 11 11 110.8085 112.7599 117.2834 124.5608 118.111 118.5679 110.6078 109.7674 110.192 110.1777 110.0483 105.9462 111.228 108.9603 108.8342 110.2201 110.8982 106.5658 111.1147 110.7499 110.5065 108.8691 109.9475 105.493 110.8132 110.4135 108.6658 110.6677 109.6276 106.538 110.9154 111.611 110.1484 109.6654 110.24 104.0588 110.2471 102.4641 109.3689 112.3335 112.363 109.5965 119.9652 109.6595 130.3714 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 26 26 26 27 27 8 10 6 6 6 10 10 10 6 6 6 8 8 8 9 9 9 14 14 14 15 15 15 8 8 8 14 14 14 15 15 15 7 7 7 18 18 18 19 19 19 5 5 5 20 20 20 21 21 21 10 10 22 22 23 23 1 1 1 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 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D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 142 162 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 27 27 27 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= 5671 NPrTT= 28756 LenC2= 5107 LenP2D= 17057. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 2.19D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 142 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00053 0.00145 0.00280 0.00331 0.00362 0.00397 0.00548 0.00703 0.01215 0.02002 0.03560 0.03628 0.03698 0.03904 0.03988 0.04614 0.04821 0.04846 0.04983 0.05117 0.05244 0.05320 0.05523 0.05951 0.08080 0.08299 0.09284 0.09393 0.09708 0.11916 0.12040 0.12187 0.12745 0.13036 0.13104 0.14088 0.15950 0.16847 0.21776 0.21865 0.21934 0.22081 0.22289 0.22820 0.24053 0.25157 0.25681 0.26336 0.29025 0.29134 0.29271 0.29891 0.31612 0.31911 0.31969 0.32112 0.32323 0.32433 0.32568 0.32667 0.32687 0.32766 0.32868 0.32932 0.33251 0.33543 0.34724 0.42107 0.46090 0.48551 0.49690 0.52726 0.61891 0.75012 1.01277 RFO step: Lambda=-6.09635728D-08. 1 2 3 0.00162848 0.00000154 0.00000000 0.00000089 0.00000008 0.00000008 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 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 2.77811 1.87198 2.64583 1.88204 2.43948 2.36445 2.61627 2.78552 2.79419 2.92220 2.92151 2.09393 2.09556 2.08723 2.09431 2.91160 2.09313 2.09874 2.92057 2.08296 2.08861 2.86204 2.09013 2.08722 2.08537 2.10169 1.90290 1.90947 2.01796 2.12321 2.14102 1.98943 1.94424 1.90175 1.91935 1.92268 1.90476 1.86960 1.98311 1.84978 1.90523 1.92350 1.91339 1.88569 1.95995 1.92505 1.90980 1.89188 1.90967 1.86498 1.96203 1.88850 1.88571 1.93416 1.90135 1.89020 1.93897 1.94552 1.92176 1.89027 1.90432 1.86082 1.96428 1.81769 1.93793 1.92852 1.92342 1.88817 2.13442 1.93676 2.21198 -1.09599 3.09788 1.06955 0.00982 -3.13904 -3.13823 -0.04318 -1.97917 0.13554 2.16261 1.20949 -2.95898 -0.93191 1.32044 -2.82106 -0.77816 -1.87101 0.27068 2.31358 3.12832 1.05540 -1.01796 1.00358 -1.06934 3.14048 -1.04076 -3.11368 1.09614 3.13790 1.02570 -1.02111 -1.03273 3.13825 1.09145 1.01530 -1.09690 3.13948 -3.09174 -1.06793 1.01792 -0.96057 1.06324 -3.13410 1.06720 3.09101 -1.10633 3.03221 0.92222 -1.13928 0.91645 -1.19354 3.02815 -1.16145 3.01175 0.95025 3.10002 -0.04924 -1.04095 2.09297 0.97811 -2.17115 0.00001 -0.00002 -0.00004 -0.00001 0.00004 -0.00006 -0.00016 0.00001 -0.00002 -0.00003 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00002 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00002 0.00001 0.00003 -0.00005 0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00007 -0.00011 -0.00004 0.00008 -0.00012 -0.00035 0.00003 -0.00011 -0.00002 -0.00006 0.00002 -0.00002 -0.00001 0.00003 -0.00002 0.00001 0.00000 0.00009 -0.00001 0.00005 -0.00015 0.00000 0.00007 -0.00003 -0.00003 0.00002 0.00016 0.00008 0.00012 -0.00021 0.00011 0.00001 0.00005 -0.00002 0.00001 0.00000 -0.00005 -0.00005 -0.00003 -0.00001 0.00009 0.00004 -0.00005 0.00004 -0.00003 0.00008 0.00001 -0.00003 -0.00008 0.00008 0.00009 0.00005 -0.00005 -0.00010 -0.00007 0.00010 0.00010 -0.00021 0.00022 0.00007 -0.00029 -0.00004 -0.00015 0.00005 0.00003 0.00004 0.00006 0.00006 -0.00007 0.00000 -0.00086 -0.00078 -0.00080 0.00008 0.00020 0.00018 -0.00017 -0.00053 -0.00047 -0.00054 -0.00019 -0.00012 -0.00020 -0.00025 -0.00020 -0.00021 -0.00062 -0.00057 -0.00058 0.00071 0.00071 0.00068 0.00065 0.00066 0.00063 0.00070 0.00070 0.00068 0.00099 0.00096 0.00103 0.00107 0.00104 0.00111 0.00101 0.00098 0.00105 0.00041 0.00022 0.00034 0.00041 0.00022 0.00034 0.00030 0.00012 0.00024 -0.00160 -0.00203 -0.00159 -0.00174 -0.00216 -0.00172 -0.00156 -0.00198 -0.00154 0.00138 0.00151 0.00173 0.00185 0.00154 0.00167 0.00004 0.00002 0.00001 0.00001 0.00003 0.00003 -0.00012 0.00005 0.00005 -0.00011 0.00002 0.00000 0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00007 -0.00003 0.00002 0.00003 -0.00001 0.00000 0.00002 -0.00001 0.00004 0.00001 0.00002 0.00005 -0.00007 -0.00004 -0.00002 0.00000 0.00002 0.00002 -0.00003 0.00001 -0.00002 0.00005 -0.00002 0.00003 -0.00004 0.00000 0.00001 0.00001 -0.00001 -0.00009 0.00004 0.00004 -0.00007 -0.00010 0.00016 -0.00001 0.00001 0.00002 -0.00005 0.00000 -0.00007 0.00006 0.00000 0.00007 -0.00002 0.00017 -0.00003 0.00001 -0.00008 -0.00003 0.00000 0.00003 -0.00003 -0.00032 -0.00043 -0.00047 0.00005 0.00009 -0.00005 -0.00002 -0.00039 -0.00032 -0.00031 -0.00043 -0.00037 -0.00035 0.00012 -0.00001 0.00004 0.00016 0.00003 0.00009 0.00027 0.00019 0.00020 0.00026 0.00018 0.00019 0.00024 0.00016 0.00017 0.00023 0.00032 0.00027 0.00022 0.00032 0.00027 0.00023 0.00033 0.00028 0.00008 0.00028 0.00020 0.00004 0.00024 0.00016 0.00006 0.00026 0.00017 0.00036 0.00033 0.00028 0.00055 0.00052 0.00047 0.00053 0.00049 0.00045 0.00066 0.00071 0.00067 0.00071 0.00078 0.00083 0.00002 -0.00005 -0.00010 -0.00004 0.00011 -0.00009 -0.00047 0.00007 -0.00006 -0.00013 -0.00004 0.00002 -0.00001 0.00000 0.00002 -0.00003 0.00001 0.00001 0.00002 -0.00004 0.00007 -0.00012 -0.00002 0.00007 -0.00001 -0.00004 0.00005 0.00017 0.00010 0.00017 -0.00028 0.00007 -0.00001 0.00005 0.00000 0.00003 -0.00003 -0.00005 -0.00007 0.00003 -0.00003 0.00012 0.00000 -0.00005 0.00005 -0.00002 0.00007 -0.00007 0.00001 -0.00004 0.00001 -0.00002 0.00021 -0.00006 -0.00009 -0.00005 0.00005 0.00010 -0.00028 0.00028 0.00007 -0.00022 -0.00007 0.00003 0.00002 0.00004 -0.00004 0.00003 0.00006 -0.00003 -0.00003 -0.00118 -0.00121 -0.00127 0.00013 0.00029 0.00013 -0.00019 -0.00092 -0.00079 -0.00085 -0.00062 -0.00049 -0.00055 -0.00013 -0.00021 -0.00017 -0.00046 -0.00054 -0.00049 0.00098 0.00090 0.00088 0.00091 0.00084 0.00082 0.00093 0.00086 0.00084 0.00121 0.00128 0.00130 0.00129 0.00136 0.00138 0.00124 0.00131 0.00133 0.00049 0.00050 0.00054 0.00045 0.00046 0.00050 0.00036 0.00038 0.00041 -0.00124 -0.00170 -0.00131 -0.00118 -0.00164 -0.00125 -0.00103 -0.00149 -0.00110 0.00205 0.00222 0.00239 0.00256 0.00232 0.00249 2.77813 1.87193 2.64573 1.88201 2.43959 2.36436 2.61580 2.78559 2.79413 2.92207 2.92148 2.09395 2.09555 2.08723 2.09434 2.91157 2.09313 2.09875 2.92060 2.08291 2.08868 2.86191 2.09011 2.08729 2.08536 2.10165 1.90296 1.90964 2.01806 2.12339 2.14074 1.98950 1.94422 1.90180 1.91936 1.92270 1.90473 1.86956 1.98304 1.84981 1.90519 1.92363 1.91339 1.88564 1.96000 1.92504 1.90987 1.89181 1.90968 1.86494 1.96204 1.88849 1.88592 1.93410 1.90126 1.89015 1.93902 1.94561 1.92148 1.89055 1.90439 1.86060 1.96422 1.81771 1.93795 1.92856 1.92338 1.88820 2.13448 1.93673 2.21195 -1.09717 3.09667 1.06828 0.00995 -3.13875 -3.13811 -0.04337 -1.98009 0.13475 2.16176 1.20887 -2.95947 -0.93246 1.32031 -2.82128 -0.77833 -1.87147 0.27014 2.31309 3.12929 1.05630 -1.01708 1.00449 -1.06850 3.14130 -1.03983 -3.11282 1.09698 3.13912 1.02698 -1.01980 -1.03144 3.13961 1.09283 1.01654 -1.09560 3.14080 -3.09125 -1.06742 1.01845 -0.96012 1.06371 -3.13360 1.06756 3.09139 -1.10592 3.03097 0.92052 -1.14059 0.91527 -1.19518 3.02690 -1.16248 3.01026 0.94915 3.10207 -0.04702 -1.03856 2.09554 0.98043 -2.16866 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000157 0.000018 0.006758 0.001628 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.251478e-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 1 1 2 2 3 4 5 5 5 7 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 26 13 27 6 13 6 8 10 8 9 14 15 16 17 12 18 19 11 20 21 13 22 23 24 25 1.4701 0.9906 1.4001 0.9959 1.2909 1.2512 1.3845 1.474 1.4786 1.5464 1.546 1.1081 1.1089 1.1045 1.1083 1.5408 1.1076 1.1106 1.5455 1.1023 1.1052 1.5145 1.106 1.1045 1.1035 1.1122 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 13 6 6 8 3 8 8 8 9 9 14 5 5 5 7 7 16 7 7 7 12 12 18 5 5 5 11 11 20 10 10 10 13 13 22 1 1 1 9 9 24 2 2 4 1 2 5 5 5 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 11 11 11 12 12 12 12 12 12 13 13 13 26 27 8 10 10 5 9 14 15 14 15 15 7 16 17 16 17 17 12 18 19 18 19 19 11 20 21 20 21 21 13 22 23 22 23 23 9 24 25 24 25 25 4 11 11 109.0283 109.4044 115.6206 121.6512 122.6716 113.9859 111.3965 108.9621 109.9709 110.1613 109.1348 107.1204 113.6238 105.9846 109.1614 110.2086 109.629 108.0421 112.2967 110.2974 109.4235 108.3966 109.416 106.8556 112.4162 108.2033 108.0434 110.8193 108.9395 108.3006 111.0946 111.47 110.1087 108.3044 109.1098 106.6173 112.545 104.1458 111.0353 110.4963 110.204 108.1843 122.2932 110.9682 126.7371 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 26 26 26 27 27 8 10 6 6 6 10 10 10 6 6 6 8 8 8 9 9 9 14 14 14 15 15 15 8 8 8 14 14 14 15 15 15 7 7 7 18 18 18 19 19 19 5 5 5 20 20 20 21 21 21 10 10 22 22 23 1 1 1 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 12 12 12 13 13 6 6 8 8 8 8 8 8 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 13 13 13 13 13 9 24 25 4 11 3 3 7 16 17 7 16 17 11 20 21 11 20 21 5 16 17 5 16 17 5 16 17 12 18 19 12 18 19 12 18 19 1 24 25 1 24 25 1 24 25 13 22 23 13 22 23 13 22 23 2 4 2 4 2 -62.7953 177.4952 61.2804 0.5628 -179.8537 -179.8074 -2.474 -113.398 7.7661 123.9086 69.2986 -169.5373 -53.3948 75.6555 -161.635 -44.5851 -107.2009 15.5086 132.5584 179.2394 60.47 -58.325 57.5008 -61.2685 179.9364 -59.6314 -178.4008 62.8041 179.7887 58.7682 -58.505 -59.1711 179.8084 62.5352 58.1725 -62.848 179.8788 -177.1434 -61.1876 58.3223 -55.0365 60.9193 -179.5707 61.1459 177.1017 -63.3883 173.7328 52.8392 -65.276 52.5089 -68.3847 173.5 -66.546 172.5604 54.4452 177.6183 -2.821 -59.6421 119.9186 56.0414 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 176.08589999999992 AuxInfo=1/0/N:7,9,11,8,10,12,13,6,5,1,2,4,3/CRV:7.3,8.2,12.1,13.1/rA:27OOO1O1NN2CCCCCCC3HHHHHHHHHHHHHH/rB:;;;;s3s5;;s5s7;s7;s5;s10;s1s9;s2s4s11;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.543349 0.000000 8.077664 5.068391 0.000000 8.168762 2.239164 5.167009 0.000000 6.240589 4.838573 2.180840 4.329399 0.000000 7.006415 5.396518 1.202371 5.259174 1.333157 0.000000 3.784610 5.566233 4.364798 5.202857 2.499414 3.356228 0.000000 4.953550 5.787416 3.519434 5.101428 1.491458 2.413430 1.537052 0.000000 2.433851 6.924109 5.747142 6.420969 3.848024 4.644401 1.530376 2.521989 0.000000 6.854881 3.702934 2.759283 2.877166 1.490963 2.501086 3.222024 2.557920 4.607383 0.000000 7.147711 2.348710 3.069115 2.457285 2.491586 3.137863 3.647468 3.550011 5.129507 1.535583 0.000000 1.433112 7.205006 6.796161 6.976315 5.025214 5.785655 2.526167 3.887345 1.532786 5.610446 5.785147 0.000000 7.876785 1.376114 4.397299 1.208080 3.805081 4.567341 4.715659 4.723761 6.072132 2.497143 1.495884 6.575107 0.000000 4.118482 5.515181 4.114823 5.587979 2.724403 3.197673 1.109246 2.178579 2.177974 3.579952 3.669102 2.770025 4.880022 0.000000 4.050587 4.763606 4.643795 4.350693 2.760775 3.818729 1.108206 2.183242 2.175539 2.934709 3.124249 2.754986 3.930203 1.770310 0.000000 5.100777 6.755452 3.693723 6.159696 2.133769 2.496628 2.189799 1.116454 2.752473 3.469739 4.463947 4.185602 5.736222 2.556375 3.110208 0.000000 5.091720 6.102736 4.227835 5.006697 2.129660 3.215613 2.195958 1.113139 2.791217 2.735043 3.971520 4.209473 4.895901 3.110119 2.547027 1.787237 0.000000 2.622855 7.231650 6.235520 6.391458 4.163909 5.130036 2.185658 2.766196 1.109781 4.746216 5.468284 2.163635 6.250238 3.104920 2.551272 3.081330 2.572052 0.000000 2.721991 7.741200 5.851518 7.284319 4.137910 4.685826 2.180664 2.760821 1.107257 5.166404 5.791941 2.175654 6.881380 2.546324 3.098429 2.523029 3.128874 1.764686 0.000000 6.434259 3.990379 3.824853 2.642954 2.149060 3.389915 3.143769 2.609118 4.316135 1.112731 2.191425 5.298636 2.663756 3.793388 2.661129 3.647660 2.387939 4.224788 5.011214 0.000000 7.886062 4.033985 2.708002 3.032405 2.130191 2.778707 4.251598 3.334911 5.589223 1.117326 2.181533 6.678451 2.840486 4.598694 4.033283 4.082461 3.366662 5.649549 6.063272 1.787286 0.000000 6.345780 2.646079 3.478261 3.134770 2.676032 3.316766 3.048944 3.398357 4.497459 2.203324 1.112677 4.943642 2.143822 2.893991 2.484268 4.295294 3.985896 4.987936 5.198564 2.665488 3.111541 0.000000 7.923140 2.561609 2.518547 3.209252 2.823795 2.978373 4.328371 4.113009 5.855124 2.189723 1.119290 6.526355 2.156144 4.124883 3.995581 4.847861 4.681594 6.305721 6.384372 3.112610 2.471956 1.759524 0.000000 1.991204 6.667328 7.043344 6.421458 5.220686 6.127060 2.816899 4.236323 2.205771 5.512155 5.537587 1.107293 6.098776 3.157286 2.587244 4.776973 4.444628 2.543713 3.113769 5.082344 6.601554 4.686362 6.379550 0.000000 2.078901 7.266329 6.732736 7.362091 5.229788 5.783163 2.835906 4.254606 2.203557 5.918353 5.901570 1.103925 6.793799 2.626205 3.165115 4.446430 4.812876 3.102119 2.544221 5.795241 6.999379 4.952511 6.498180 1.806847 0.000000 0.976818 9.183568 8.208560 8.831895 6.462734 7.094062 4.094753 5.120045 2.664718 7.256356 7.632609 2.000648 8.490910 4.336108 4.583042 5.052184 5.317010 2.940101 2.536338 6.918455 8.253003 6.845527 8.330871 2.837099 2.359340 0.000000 9.167992 0.995637 5.986379 2.368232 5.710075 6.330183 6.373026 6.612655 7.664174 4.469865 3.246872 7.880270 1.986225 6.394119 5.490542 7.619820 6.824721 7.891382 8.538204 4.606377 4.711097 3.567498 3.504410 7.243901 7.995003 9.865866 0.000000 0.8701136 0.3368081 0.2658154 -14.06757 -10.04828 -9.95736 -9.95618 -9.95058 -9.93164 -9.91857 -9.91103 -1.09954 -1.04596 -0.95748 -0.94314 -0.89816 -0.74903 -0.74466 -0.68325 -0.66098 -0.60578 -0.56735 -0.55321 -0.52064 -0.48235 -0.46884 -0.45957 -0.45164 -0.43849 -0.43368 -0.42830 -0.41779 -0.39950 -0.38810 -0.38055 -0.37547 -0.35996 -0.34832 -0.34246 -0.33518 -0.32890 -0.32187 -0.30877 -0.28815 -0.27531 -0.24871 -0.23611 -0.22132 -0.17160 -0.06892 -0.05252 0.03253 0.03465 0.05922 0.06440 0.07486 0.07838 0.10872 0.10923 0.11155 0.11713 0.11997 0.14147 0.14665 0.15594 0.15973 0.17304 0.17645 0.18714 0.19586 0.20189 0.20923 0.21441 0.22208 0.22965 0.24811 0.25820 0.26110 0.27405 0.28287 0.29170 0.30097 0.30983 0.32411 0.35614 0.37132 0.37466 0.38229 0.39118 0.39888 0.40358 0.40788 0.42963 0.43894 0.46422 0.48297 0.49146 0.51157 0.53127 0.53801 0.57325 0.59907 0.61551 0.64190 0.65226 0.66644 0.68074 0.71444 0.74259 0.75938 0.77303 0.79576 0.80244 0.81162 0.83586 0.84691 0.85365 0.86924 0.89776 0.92346 0.92833 0.96806 0.97409 0.98233 0.99742 1.01939 1.05480 1.07752 1.10616 1.11561 1.13854 1.15647 1.17331 1.19737 1.25135 1.27914 1.35126 1.41177 1.44430 1.54052 1.64192 1.67144 1.67884 22.36495 22.44640 22.52369 22.55202 22.61247 22.63990 22.65866 31.30925 31.46878 41.44328 41.48698 41.51984 41.52044 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 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 -18.81274 -18.77793 -18.77592 -18.75984 -14.10656 -14.06757 -10.04828 -9.95736 -9.95618 -9.95058 -9.93164 -9.91857 -9.91103 -1.09954 -1.04596 -0.95748 -0.94314 -0.89816 -0.74903 -0.74466 -0.68325 -0.66098 -0.60578 -0.56735 -0.55321 -0.52064 -0.48235 -0.46884 -0.45957 -0.45164 -0.43849 -0.43368 -0.42830 -0.41779 -0.39950 -0.38810 -0.38055 -0.37547 -0.35996 -0.34832 -0.34246 -0.33518 -0.32890 -0.32187 -0.30877 -0.28815 -0.27531 -0.24871 -0.23611 -0.22132 -0.17160 -0.06892 -0.05252 0.03253 0.03465 0.05922 0.06440 0.07486 0.07838 0.10872 0.10923 0.11155 0.11713 0.11997 0.14147 0.14665 0.15594 0.15973 0.17304 0.17645 0.18714 0.19586 0.20189 0.20923 0.21441 0.22208 0.22965 0.24811 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0.01246 0.03817 -0.02538 -0.08430 0.03012 0.02310 0.02760 -0.00359 -0.03181 0.02280 0.01833 0.03017 -0.00159 -0.02417 0.00204 0.00569 -0.01111 -0.03458 0.03118 0.05555 0.08264 -0.00349 0.01651 0.03054 -0.01088 0.00093 -0.00847 -0.01394 -0.03131 0.01188 -0.02130 0.04878 0.00618 1.33251 -0.23477 0.08664 -0.07041 -0.11915 -0.22057 0.01370 0.05293 -0.14060 -0.04260 0.32217 -0.10849 -0.16444 -0.09400 0.53202 -0.05298 -0.33358 -0.64327 -0.18368 -0.01793 0.05546 0.01811 -0.10978 0.14401 -0.09316 -0.19441 -0.12578 0.04688 0.03223 -0.05557 0.12980 0.35063 -0.12562 0.01725 -0.01209 0.68360 0.16204 -0.23296 0.06701 0.01604 0.11193 -0.19327 -0.33217 -0.03864 0.02387 0.00160 -0.23193 0.04434 -0.05239 -0.01649 0.07256 -0.07183 0.09418 0.03964 0.01909 0.02142 0.12611 0.63772 -0.09773 -1.11597 -0.41990 0.22486 0.18751 0.14149 -0.41908 -0.04186 -1.08184 -1.15103 -0.27483 0.41892 -0.15912 0.01543 0.08556 0.31458 0.10295 -0.15875 -0.29373 -0.15613 -0.02376 -0.01287 -0.36098 0.29040 0.25681 0.28855 -0.10582 0.17560 -0.41223 0.15254 0.16434 0.00894 -0.22136 0.23112 0.00040 -0.01526 -0.04260 -0.03209 0.02307 -0.05572 0.03606 -0.01406 -0.00551 -0.00235 -0.00107 0.00470 -0.00061 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 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 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 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 1.13230 0.85955 0.94457 0.88896 0.98923 1.14283 1.32963 0.22581 0.38730 0.52484 1.13231 0.85943 0.95087 0.87644 1.14946 1.14621 1.17040 0.37824 0.36802 0.38240 1.13253 0.85906 0.97809 0.89914 1.03684 1.28336 1.05228 0.21232 0.42894 0.36402 1.13246 0.85923 0.97468 0.83047 1.13548 1.13500 1.14088 0.38919 0.33450 0.27714 1.15939 0.83082 0.84773 0.66138 0.96631 0.95237 1.10925 0.13030 0.05295 0.33412 1.16017 0.82986 0.94410 0.79251 1.06352 0.92159 0.81191 0.08466 0.16931 0.19308 1.17427 0.81425 0.72528 0.60791 0.87767 0.89978 0.89214 0.07918 0.13376 0.14722 1.17435 0.81420 0.73506 0.64160 0.76859 0.93783 0.91511 0.07259 0.18147 0.15180 1.17428 0.81421 0.72601 0.61240 0.86828 0.90227 0.90064 0.11892 0.11772 0.15066 1.17429 0.81430 0.72956 0.64855 0.86619 0.86935 0.90259 0.13079 0.17041 0.11775 1.17419 0.81419 0.72465 0.64475 0.91223 0.89214 0.89973 0.16731 0.14843 0.11605 1.17440 0.81424 0.74542 0.59949 0.74458 0.93394 0.91393 0.07414 0.19448 0.14828 1.17461 0.81398 0.81165 0.20026 0.79639 0.85367 0.81197 0.14249 0.14038 0.06872 0.51097 0.26857 0.51425 0.28013 0.50508 0.25024 0.51040 0.27083 0.50965 0.27107 0.51376 0.28913 0.50601 0.24631 0.50343 0.23119 0.50275 0.23259 0.49461 0.20045 0.51534 0.26651 0.51865 0.28759 0.49640 0.16953 0.47073 0.15011 1.5847 -1.3203 -0.1035 2.0653 -76.4203 -95.7370 -78.2363 17.7558 2.1949 6.8110 7.0442 -12.2724 5.2282 17.7558 2.1949 6.8110 -44.3240 -33.6626 6.3257 -33.5249 42.6874 -21.7839 2.8299 9.8213 -4.3819 -22.0776 -3131.0836 -1317.1166 -337.2314 537.5267 59.0689 266.2732 -22.5975 5.8620 -84.3362 -895.0462 -646.8141 -253.3294 37.2095 61.1961 20.1676 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 0 176.08589999999992 AuxInfo=1/0/N:7,9,11,8,10,12,13,6,5,1,2,4,3/CRV:7.3,8.2,12.1,13.1/rA:27OOO1O1NN2CCCCCCC3HHHHHHHHHHHHHH/rB:;;;;s3s5;;s5s7;s7;s5;s10;s1s9;s2s4s11;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.807058 0.000000 8.354963 5.132607 0.000000 8.606735 2.323295 4.957902 0.000000 6.352546 4.913249 2.244165 4.317424 0.000000 7.205395 5.539643 1.290915 5.224242 1.384469 0.000000 3.874321 5.684599 4.550919 5.395501 2.528010 3.495584 0.000000 5.058341 5.881442 3.574642 5.211813 1.474032 2.419589 1.546360 0.000000 2.504407 7.083526 5.927449 6.692546 3.883193 4.759588 1.545999 2.554539 0.000000 7.017792 3.764263 2.686828 2.853795 1.478621 2.500300 3.266924 2.590795 4.682353 0.000000 7.328972 2.402445 3.101580 2.475132 2.513512 3.225665 3.706703 3.581905 5.218118 1.545501 0.000000 1.470113 7.396718 7.053542 7.311469 5.090249 5.970929 2.563495 3.933391 1.540753 5.703677 5.903870 0.000000 8.198768 1.400113 4.330641 1.251213 3.840695 4.625748 4.861060 4.824053 6.271430 2.523338 1.514524 6.814404 0.000000 4.192948 5.571015 4.373660 5.715993 2.763472 3.397906 1.108062 2.175451 2.190610 3.590936 3.677990 2.811914 4.958977 0.000000 4.141637 4.941369 4.839802 4.605483 2.795734 3.982712 1.108921 2.189128 2.178014 2.997428 3.239016 2.788351 4.137028 1.783521 0.000000 5.219950 6.771691 3.673350 6.206606 2.071088 2.389254 2.188877 1.104513 2.808067 3.451618 4.418985 4.241634 5.763141 2.522500 3.104997 0.000000 5.167854 6.281214 4.226257 5.212304 2.115046 3.169968 2.184235 1.108262 2.783392 2.835422 4.075165 4.219522 5.087346 3.093238 2.541552 1.790652 0.000000 2.708246 7.425674 6.353049 6.701607 4.180721 5.192851 2.192034 2.796966 1.107636 4.833225 5.577324 2.162857 6.484429 3.109391 2.538627 3.153222 2.567037 0.000000 2.772495 7.857047 6.006541 7.506785 4.157981 4.759437 2.183009 2.782470 1.110606 5.220893 5.841644 2.178310 7.035777 2.539952 3.095525 2.578663 3.110579 1.781486 0.000000 6.604258 4.054496 3.734195 2.701019 2.102275 3.365624 3.167666 2.643780 4.390179 1.102252 2.194192 5.378756 2.729120 3.777198 2.676972 3.663630 2.514329 4.324426 5.077450 0.000000 8.035837 4.076401 2.483712 2.902799 2.102440 2.686760 4.281743 3.354816 5.649810 1.105244 2.172318 6.756655 2.812974 4.597951 4.079374 4.053966 3.459788 5.724607 6.104899 1.789301 0.000000 6.511134 2.647201 3.695630 3.157863 2.747580 3.541434 3.119867 3.449131 4.586209 2.205275 1.106047 5.058119 2.137598 2.942083 2.587037 4.290275 4.069884 5.076936 5.264000 2.612479 3.101296 0.000000 8.025871 2.631530 2.561150 3.188276 2.820238 3.035729 4.327020 4.082975 5.872179 2.186838 1.104507 6.579341 2.146858 4.075483 4.064498 4.718971 4.725609 6.345071 6.351421 3.103084 2.474696 1.772568 0.000000 2.042538 6.890367 7.284625 6.788739 5.265512 6.306311 2.829856 4.256476 2.186865 5.593218 5.669454 1.103528 6.363477 3.184123 2.601287 4.803611 4.434735 2.510072 3.098622 5.139321 6.667829 4.798841 6.458835 0.000000 2.138200 7.319707 6.967193 7.564826 5.235095 5.940947 2.806172 4.242463 2.189623 5.916152 5.902666 1.112167 6.898086 2.597422 3.126350 4.447131 4.774503 3.092078 2.543571 5.776808 6.984547 4.962965 6.435606 1.794634 0.000000 0.990607 9.389733 8.436370 9.211074 6.534800 7.235418 4.150405 5.191015 2.714055 7.377733 7.758836 2.022907 8.755740 4.370356 4.643372 5.140620 5.362328 3.019354 2.566036 7.058299 8.360778 6.967911 8.367279 2.877387 2.413802 0.000000 9.478012 0.995935 5.977160 2.402395 5.747131 6.424504 6.496023 6.691824 7.841569 4.486943 3.271969 8.107904 1.969454 6.461014 5.671065 7.627032 6.987259 8.101728 8.671370 4.635473 4.694178 3.559011 3.550563 7.509131 8.088433 10.118058 0.000000 0.8871373 0.3154939 0.2522685 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= 154 154 154 154 154 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 5671 NPrTT= 28756 LenC2= 5055 LenP2D= 16880. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 2.44D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 154 154 154 154 154 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -684.287657430402 -684.380755957272 -0.093098526870 -684.418564122068 -0.037808164796 -683.972345512470 0.446218609598 -684.583009116793 -0.610663604323 -684.609632811073 -0.026623694279 -684.616925296445 -0.007292485373 -684.618881643466 -0.001956347021 -684.618985652255 -0.000104008789 -684.618990602501 -0.000004950246 -684.619122816903 -0.000132214403 -684.619122862751 -0.000000045848 -684.619122899262 -0.000000036511 -684.619122930350 -0.000000031089 -684.619122944255 -0.000000013904 -684.619122945373 -0.000000001118 -684.619122945452 -0.000000000079 -684.619122945458 -0.000000000007 -684.619122945 18 6.822387461657e+02 -3.215996120802e+03 1.042633189569e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000793. IVT= 95392 IEndB= 95392 NGot= 939524096 MDV= 860533064 LenX= 860533064 LenY= 860507659 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.23472071e-01 -5.19461734e-01 -4.07287445e-02 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 8 8 8 8 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.020049181 -0.018281630 0.005906312 -0.009911627 -0.001570565 -0.028826167 -0.113791609 0.025794069 -0.028745450 -0.003531362 -0.026544293 0.065456243 0.012815668 -0.042914809 0.028001812 0.113079299 0.010061025 0.014007638 -0.001785708 0.002246766 0.000439629 -0.004290124 0.010471499 -0.000256319 -0.003112513 -0.004322785 -0.000908945 -0.006314964 0.004942518 0.005320294 0.002547883 0.013904518 -0.006519465 -0.003221203 -0.002992303 0.002964443 0.002262718 0.017433983 -0.046816389 0.000131804 0.001953979 0.001490351 0.000797852 -0.000951536 0.001540204 -0.007567455 -0.003777980 -0.002987459 -0.001144747 0.000084951 -0.004357075 -0.000705037 -0.001955183 -0.002120815 0.000615645 0.002192653 -0.002299925 0.001400739 0.006685923 -0.004450206 0.004338626 -0.002107954 -0.004410157 -0.002466236 -0.002054807 0.004133159 0.002117501 -0.007262916 0.005553743 -0.004824433 0.005472008 -0.001257531 -0.006915192 0.003414227 -0.004328767 0.006863335 0.008769939 -0.000165855 0.002561957 0.001308703 0.003636699 0.113791609 0.022410802 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -684.640171802175 -684.640340096368 -0.000168294193 -684.640341154854 -0.000001058486 -684.640275105430 0.000066049424 -684.640271017754 0.000004087676 -684.640275399852 -0.000004382097 -684.640275588099 -0.000000188248 -684.640275588209 -0.000000000109 -684.640275598537 -0.000000010329 -684.640275598718 -0.000000000180 -684.640275598715 0.000000000003 -684.640275598733 -0.000000000018 -684.640275599 12 6.815923184414e+02 -3.191175031627e+03 1.030654039657e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000793. IVT= 95392 IEndB= 95392 NGot= 939524096 MDV= 860533064 LenX= 860533064 LenY= 860507659 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 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 -18.823198 -18.781782 -18.776272 -18.766394 -14.110913 -14.074532 -10.053714 -9.958132 -9.958079 -9.954631 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0.829383 0.842269 0.857732 0.877907 0.897074 0.918552 0.935338 0.960725 0.966611 0.979500 0.996555 1.017122 1.054735 1.075522 1.087637 1.117772 1.134339 1.144910 1.171723 1.178765 1.221301 1.270935 1.336228 1.412829 1.446075 1.551310 1.630277 1.648086 1.665035 22.350573 22.443320 22.520470 22.548937 22.606776 22.631055 22.648804 31.309623 31.447623 41.438265 41.474016 41.485730 41.509106 29.116115 29.117222 29.117449 29.119099 22.049518 22.045302 15.958271 15.957800 15.958242 15.960163 15.955244 15.957847 15.957351 2.422419 2.511870 2.853144 2.543222 2.175001 1.447664 1.595306 1.783604 1.718089 1.737197 1.872517 1.328956 1.590497 1.317540 1.361110 1.561306 1.314019 1.784692 1.732009 1.839567 1.668653 1.345161 1.494494 1.424396 1.525329 1.529691 1.980068 1.584858 1.345820 1.257172 2.027850 1.153336 2.410457 1.995522 2.419145 2.130629 2.226194 2.518037 2.503224 2.273452 1.569253 1.436680 1.247565 1.073499 1.668671 1.523075 1.829999 1.533476 1.431090 1.451322 1.376704 2.202248 1.311424 1.574806 1.686527 1.486737 1.279411 1.812394 1.242125 2.143264 1.541900 1.540731 1.621414 1.611304 1.754430 1.546701 1.878746 1.245824 1.213129 1.800374 1.528502 1.594964 1.741150 1.625322 1.973385 2.129787 1.854318 2.052196 2.466399 1.988438 2.155194 2.128363 2.050561 2.480821 3.056615 2.056899 2.118729 2.365847 1.941838 2.173639 2.681822 2.327805 2.549116 2.374601 2.338351 2.273064 2.586649 2.505194 2.640541 2.757054 2.593895 2.459469 2.647623 3.017349 2.969369 2.749011 2.816696 2.983393 2.933826 2.833226 2.768242 3.030673 2.820853 2.704789 2.607754 2.734392 2.608445 2.756123 2.541316 2.642020 2.936162 3.003112 2.726359 2.837456 2.943441 3.593821 3.352176 3.149810 4.837669 4.688011 4.713317 5.168045 57.405963 57.412606 57.402900 57.403448 57.390959 57.380873 57.377173 80.088633 80.060812 105.854759 105.851748 105.848168 105.843058 6.815923184414D+02 PT1682.800S 2017-10-12T18:10:11.000+02:00 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 O O O O N N C C C C C C C H H H H H H H H H H H H H H -0.425022 -0.413789 -0.246572 -0.209044 -0.044626 0.029272 -0.351469 -0.392609 -0.385390 -0.423786 -0.493661 -0.342906 0.185877 0.220460 0.205618 0.244686 0.218774 0.219283 0.197107 0.247679 0.265376 0.264664 0.304940 0.218154 0.193756 0.334069 0.379158 0.00000 -14.07453 -10.05371 -9.95813 -9.95808 -9.95463 -9.93472 -9.92411 -9.91592 -1.04019 -1.03031 -0.95070 -0.93248 -0.88574 -0.74967 -0.74012 -0.68170 -0.66369 -0.60745 -0.56693 -0.55318 -0.52312 -0.47843 -0.46955 -0.45883 -0.45069 -0.43577 -0.43205 -0.42669 -0.41025 -0.39766 -0.38559 -0.37521 -0.36502 -0.36157 -0.34894 -0.34427 -0.33338 -0.32716 -0.31886 -0.31339 -0.28956 -0.28209 -0.24893 -0.23508 -0.22521 -0.18870 -0.09387 -0.06505 0.02782 0.02921 0.06040 0.06162 0.07063 0.07673 0.10044 0.10661 0.10994 0.11713 0.11886 0.13124 0.13858 0.14752 0.15157 0.16681 0.17015 0.17427 0.18853 0.19382 0.19956 0.20576 0.21329 0.21569 0.22656 0.25002 0.25249 0.27243 0.27903 0.28417 0.29289 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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 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 -18.82320 -18.78178 -18.77627 -18.76639 -14.11091 -14.07453 -10.05371 -9.95813 -9.95808 -9.95463 -9.93472 -9.92411 -9.91592 -1.04019 -1.03031 -0.95070 -0.93248 -0.88574 -0.74967 -0.74012 -0.68170 -0.66369 -0.60745 -0.56693 -0.55318 -0.52312 -0.47843 -0.46955 -0.45883 -0.45069 -0.43577 -0.43205 -0.42669 -0.41025 -0.39766 -0.38559 -0.37521 -0.36502 -0.36157 -0.34894 -0.34427 -0.33338 -0.32716 -0.31886 -0.31339 -0.28956 -0.28209 -0.24893 -0.23508 -0.22521 -0.18870 -0.09387 -0.06505 0.02782 0.02921 0.06040 0.06162 0.07063 0.07673 0.10044 0.10661 0.10994 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0.09977 -0.00719 0.16984 -0.63228 0.64791 -0.75798 1.11418 -0.63787 0.18199 0.19140 0.04782 0.12067 0.32205 -0.13537 -0.35123 0.26152 -0.07947 0.09225 -0.06314 -0.23391 0.39368 0.04639 0.24678 -0.20053 0.24092 0.37198 -0.11911 0.18154 0.02507 -0.06806 0.32477 0.00037 -0.01605 -0.04488 -0.03149 0.02353 -0.05002 0.04021 -0.01469 -0.00901 -0.00620 -0.00076 -0.00257 0.00306 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 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 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 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 1.13238 0.85948 0.94896 0.90520 0.97423 1.12308 1.33377 0.24709 0.37607 0.53281 1.13238 0.85936 0.95552 0.88922 1.14416 1.14974 1.14905 0.37253 0.37610 0.38130 1.13271 0.85895 0.98603 0.93162 0.95687 1.31620 1.02925 0.21676 0.46398 0.39107 1.13255 0.85915 0.97808 0.85500 1.13926 1.13318 1.10051 0.39340 0.37221 0.27216 1.15942 0.83082 0.84694 0.68386 0.96693 0.93106 1.11141 0.11247 0.04419 0.36858 1.16050 0.82960 0.96151 0.84774 0.99790 0.90195 0.78473 0.07929 0.16680 0.22615 1.17429 0.81427 0.72487 0.61559 0.87002 0.89588 0.89446 0.08189 0.12529 0.14861 1.17432 0.81422 0.73554 0.63406 0.76527 0.94917 0.92246 0.05817 0.17049 0.16262 1.17430 0.81423 0.72559 0.61496 0.85917 0.89884 0.90396 0.11294 0.12082 0.15583 1.17428 0.81429 0.73302 0.63932 0.86548 0.87679 0.90339 0.11986 0.16039 0.11680 1.17421 0.81419 0.72777 0.63940 0.89826 0.89892 0.90099 0.14708 0.15487 0.11939 1.17443 0.81425 0.74267 0.60980 0.72470 0.93569 0.91513 0.06507 0.18674 0.15850 1.17471 0.81401 0.81243 0.23086 0.79762 0.81378 0.80296 0.14849 0.15186 0.05417 0.51138 0.27454 0.51367 0.28649 0.50913 0.24534 0.51171 0.26626 0.51065 0.27088 0.51229 0.29426 0.51084 0.24723 0.50504 0.21993 0.50598 0.23446 0.50064 0.19728 0.51645 0.26567 0.51458 0.29733 0.49068 0.17632 0.47205 0.14709 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 O O O O N N C C C C C C C H H H H H H H H H H H H H H -0.433058 -0.409357 -0.283446 -0.235489 -0.055665 0.043842 -0.345153 -0.386314 -0.380629 -0.403616 -0.475088 -0.326978 0.199111 0.214073 0.199849 0.245538 0.222031 0.218468 0.193452 0.241929 0.275028 0.259554 0.302081 0.217882 0.188094 0.333001 0.380861 0.00000 7.18984877e-01 -6.43287485e-01 -2.39825926e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.8275 -1.6351 -0.6096 2.5268 -80.1948 -95.3875 -78.8034 19.5470 3.4641 4.6707 4.6004 -10.5922 5.9918 19.5470 3.4641 4.6707 -52.7087 -42.0833 3.3481 -28.9885 45.9524 -32.1082 5.6661 10.2215 -7.8777 -20.4519 -3484.3232 -1302.5688 -343.1889 616.9183 81.6481 294.1632 -71.2350 8.7256 -109.8533 -942.7300 -695.8355 -250.5351 26.0494 64.9876 22.3429 0 -684.6402756 4.209E-9 3.4E-5 3.420294,-7.875065,4.454771,14.5326845,2.5754806,3.4725751 C01 [X(C7H14N2O4)] 0.7189849 -0.6432875 -0.2398259 @ 0.000012814 0.000022886 0.000020757 0.000008239 -0.000005697 0.000052832 -0.000041701 0.000015655 -0.000017480 0.000019492 0.000030128 -0.000036545 -0.000051562 0.000164559 -0.000078418 0.000058894 -0.000164308 0.000056315 -0.000020053 0.000021540 0.000028873 0.000028586 -0.000036688 -0.000027833 -0.000007697 0.000002660 -0.000015270 0.000048845 0.000001958 0.000009719 -0.000026844 -0.000052930 0.000014767 -0.000005106 -0.000001969 -0.000008612 -0.000013110 -0.000034849 0.000019467 -0.000000814 -0.000007715 -0.000010343 0.000002650 0.000000404 0.000003284 -0.000005474 0.000006642 -0.000003767 0.000004557 0.000010345 0.000004038 0.000005042 0.000001295 -0.000000155 -0.000000373 0.000006165 -0.000000362 -0.000003934 0.000013924 -0.000007004 -0.000022258 -0.000002651 0.000005481 0.000002329 0.000009688 -0.000004760 0.000005939 0.000007911 0.000001549 0.000002494 0.000002872 -0.000001704 -0.000000626 0.000003316 0.000010619 -0.000007632 -0.000013408 -0.000014793 0.000007301 -0.000001731 -0.000000655 176.08589999999992 AuxInfo=1/0/N:7,9,11,8,10,12,13,6,5,1,2,4,3/CRV:7.3,8.2,12.1,13.1/rA:27OOO1O1NN2CCCCCCC3HHHHHHHHHHHHHH/rB:;;;;s3s5;;s5s7;s7;s5;s10;s1s9;s2s4s11;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000187177 EM64L-G09RevD.01 12-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C7H14N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 176.08589999999992 0 1 AuxInfo=1/0/N:7,9,11,8,10,12,13,6,5,1,2,4,3/CRV:7.3,8.2,12.1,13.1/rA:27OOO1O1NN2CCCCCCC3HHHHHHHHHHHHHH/rB:;;;;s3s5;;s5s7;s7;s5;s10;s1s9;s2s4s11;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10838.inp" -scrdir="/scratch/" chk=000187177-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 000187177 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 16 16 16 16 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 0 0 0 0 2 2 0 0 0 0 0 0 0 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 (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| 0.000127 0.000037 0.118331 0.025622 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.434977e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 794.2883788086 158 368 158 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 27 27 27 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 0 176.08589999999992 AuxInfo=1/0/N:7,9,11,8,10,12,13,6,5,1,2,4,3/CRV:7.3,8.2,12.1,13.1/rA:27OOO1O1NN2CCCCCCC3HHHHHHHHHHHHHH/rB:;;;;s3s5;;s5s7;s7;s5;s10;s1s9;s2s4s11;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.807058 0.000000 8.354962 5.132607 0.000000 8.606735 2.323295 4.957902 0.000000 6.352546 4.913249 2.244165 4.317424 0.000000 7.205395 5.539643 1.290914 5.224242 1.384469 0.000000 3.874320 5.684599 4.550919 5.395501 2.528010 3.495585 0.000000 5.058342 5.881442 3.574641 5.211813 1.474032 2.419589 1.546361 0.000000 2.504406 7.083527 5.927449 6.692547 3.883194 4.759588 1.545999 2.554540 0.000000 7.017791 3.764263 2.686828 2.853795 1.478622 2.500300 3.266923 2.590794 4.682353 0.000000 7.328972 2.402446 3.101579 2.475132 2.513512 3.225665 3.706703 3.581905 5.218118 1.545501 0.000000 1.470113 7.396718 7.053542 7.311468 5.090249 5.970929 2.563495 3.933392 1.540752 5.703676 5.903870 0.000000 8.198767 1.400113 4.330641 1.251214 3.840696 4.625749 4.861060 4.824053 6.271430 2.523338 1.514524 6.814403 0.000000 4.192948 5.571015 4.373659 5.715993 2.763472 3.397906 1.108062 2.175452 2.190611 3.590936 3.677989 2.811914 4.958976 0.000000 4.141637 4.941370 4.839802 4.605482 2.795734 3.982712 1.108921 2.189129 2.178015 2.997427 3.239015 2.788351 4.137028 1.783522 0.000000 5.219950 6.771692 3.673350 6.206606 2.071088 2.389254 2.188877 1.104514 2.808068 3.451618 4.418985 4.241634 5.763142 2.522500 3.104998 0.000000 5.167854 6.281214 4.226257 5.212304 2.115046 3.169969 2.184235 1.108262 2.783393 2.835422 4.075165 4.219522 5.087345 3.093238 2.541552 1.790653 0.000000 2.708245 7.425675 6.353048 6.701607 4.180721 5.192851 2.192034 2.796966 1.107636 4.833224 5.577324 2.162858 6.484429 3.109392 2.538627 3.153221 2.567036 0.000000 2.772495 7.857048 6.006541 7.506786 4.157981 4.759437 2.183010 2.782470 1.110607 5.220893 5.841644 2.178311 7.035777 2.539953 3.095526 2.578663 3.110579 1.781486 0.000000 6.604258 4.054496 3.734195 2.701019 2.102275 3.365624 3.167666 2.643780 4.390179 1.102252 2.194192 5.378756 2.729120 3.777198 2.676972 3.663631 2.514329 4.324426 5.077451 0.000000 8.035837 4.076402 2.483712 2.902800 2.102440 2.686760 4.281743 3.354815 5.649811 1.105245 2.172319 6.756654 2.812975 4.597951 4.079374 4.053966 3.459788 5.724607 6.104900 1.789300 0.000000 6.511133 2.647202 3.695629 3.157864 2.747580 3.541433 3.119866 3.449130 4.586208 2.205275 1.106046 5.058119 2.137598 2.942083 2.587037 4.290274 4.069883 5.076936 5.264000 2.612479 3.101296 0.000000 8.025871 2.631530 2.561149 3.188276 2.820237 3.035729 4.327020 4.082975 5.872180 2.186838 1.104507 6.579341 2.146858 4.075482 4.064498 4.718971 4.725609 6.345071 6.351421 3.103084 2.474696 1.772568 0.000000 2.042538 6.890368 7.284624 6.788739 5.265512 6.306311 2.829856 4.256476 2.186864 5.593217 5.669454 1.103528 6.363477 3.184123 2.601287 4.803611 4.434734 2.510072 3.098622 5.139321 6.667829 4.798841 6.458835 0.000000 2.138200 7.319707 6.967193 7.564826 5.235096 5.940947 2.806172 4.242464 2.189623 5.916152 5.902666 1.112167 6.898086 2.597422 3.126351 4.447131 4.774503 3.092078 2.543571 5.776809 6.984547 4.962965 6.435606 1.794634 0.000000 0.990607 9.389733 8.436369 9.211073 6.534799 7.235418 4.150405 5.191015 2.714054 7.377732 7.758835 2.022907 8.755739 4.370356 4.643372 5.140620 5.362327 3.019354 2.566036 7.058299 8.360777 6.967910 8.367279 2.877387 2.413802 0.000000 9.478012 0.995935 5.977161 2.402395 5.747131 6.424504 6.496023 6.691824 7.841569 4.486943 3.271969 8.107904 1.969454 6.461013 5.671065 7.627032 6.987259 8.101728 8.671371 4.635473 4.694178 3.559012 3.550563 7.509131 8.088433 10.118058 0.000000 C7H14N2O4 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 0 176.08589999999992 AuxInfo=1/0/N:7,9,11,8,10,12,13,6,5,1,2,4,3/CRV:7.3,8.2,12.1,13.1/rA:27OOO1O1NN2CCCCCCC3HHHHHHHHHHHHHH/rB:;;;;s3s5;;s5s7;s7;s5;s10;s1s9;s2s4s11;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8871372 0.3154939 0.2522685 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= 5671 NPrTT= 28756 LenC2= 5055 LenP2D= 16880. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 2.44D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 154 154 154 154 154 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -684.288727658854 -684.360009605478 -0.071281946624 -684.343413543823 0.016596061655 -683.910402909611 0.433010634212 -683.910527399282 -0.000124489671 -684.241983735106 -0.331456335824 -684.353841014639 -0.111857279533 -684.603059815843 -0.249218801204 -684.504412620118 0.098647195724 -684.630315931578 -0.125903311460 -684.624365519513 0.005950412065 -684.636180845040 -0.011815325527 -684.640104956116 -0.003924111076 -684.640257091962 -0.000152135845 -684.640271100277 -0.000014008315 -684.640271953534 -0.000000853258 -684.640271986378 -0.000000032844 -684.640271988688 -0.000000002310 -684.640271989002 -0.000000000314 -684.640271989066 -0.000000000064 -684.640271989068 -0.000000000002 -684.640271989 21 6.815923513088e+02 -3.191174991054e+03 1.030653988947e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=81001057. IVT= 95656 IEndB= 95656 NGot= 939524096 MDV= 860532800 LenX= 860532800 LenY= 860507395 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= 12561 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 939523664 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=80913394. 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 6.50D-15 1.19D-09 XBig12= 1.51D+02 5.94D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 6.50D-15 1.19D-09 XBig12= 2.01D+02 4.32D+00. 81 vectors produced by pass 2 Test12= 6.50D-15 1.19D-09 XBig12= 5.14D-01 7.74D-02. 81 vectors produced by pass 3 Test12= 6.50D-15 1.19D-09 XBig12= 2.11D-04 1.88D-03. 44 vectors produced by pass 4 Test12= 6.50D-15 1.19D-09 XBig12= 3.33D-08 1.52D-05. 5 vectors produced by pass 5 Test12= 6.50D-15 1.19D-09 XBig12= 1.60D-12 1.17D-07. 1 vectors produced by pass 6 Test12= 6.50D-15 1.19D-09 XBig12= 2.75D-16 1.85D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 374 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 105.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 123.908 -0.490 105.255 5.176 -5.183 87.715 194.370 -19.023 179.247 22.630 -28.322 177.111 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1059S 2017-10-12T18:14:43.000+02:00 -18.82320 -18.78178 -18.77627 -18.76639 -14.11092 -14.07454 -10.05371 -9.95813 -9.95807 -9.95463 -9.93471 -9.92412 -9.91593 -1.04019 -1.03031 -0.95070 -0.93248 -0.88574 -0.74967 -0.74012 -0.68170 -0.66369 -0.60745 -0.56693 -0.55318 -0.52312 -0.47843 -0.46955 -0.45883 -0.45069 -0.43577 -0.43205 -0.42669 -0.41026 -0.39766 -0.38559 -0.37522 -0.36502 -0.36157 -0.34894 -0.34427 -0.33338 -0.32716 -0.31886 -0.31339 -0.28957 -0.28209 -0.24893 -0.23509 -0.22521 -0.18870 -0.09387 -0.06504 0.02782 0.02921 0.06038 0.06162 0.07063 0.07672 0.10044 0.10661 0.10994 0.11713 0.11886 0.13124 0.13857 0.14751 0.15156 0.16681 0.17014 0.17427 0.18851 0.19382 0.19955 0.20576 0.21329 0.21568 0.22655 0.25002 0.25248 0.27244 0.27903 0.28416 0.29288 0.29797 0.31720 0.34583 0.35348 0.36914 0.37319 0.38002 0.39173 0.39847 0.40624 0.42040 0.42887 0.45415 0.47183 0.48123 0.48809 0.51837 0.52347 0.55994 0.58829 0.61420 0.63432 0.65171 0.66681 0.67975 0.70880 0.73561 0.75034 0.76356 0.78265 0.80438 0.81016 0.82939 0.84227 0.85773 0.87791 0.89707 0.91857 0.93534 0.96072 0.96661 0.97950 0.99655 1.01712 1.05473 1.07552 1.08763 1.11777 1.13433 1.14490 1.17172 1.17876 1.22129 1.27093 1.33621 1.41282 1.44607 1.55130 1.63028 1.64808 1.66503 22.35058 22.44332 22.52048 22.54894 22.60678 22.63106 22.64881 31.30962 31.44762 41.43827 41.47402 41.48573 41.50911 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 O O O O N N C C C C C C C H H H H H H H H H H H H H H -0.433057 -0.409367 -0.283449 -0.235504 -0.055598 0.043836 -0.345168 -0.386341 -0.380701 -0.403634 -0.475043 -0.326927 0.199114 0.214093 0.199860 0.245528 0.222032 0.218490 0.193470 0.241934 0.275013 0.259521 0.302082 0.217870 0.188076 0.333000 0.380872 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 O N N C C C C C C C -0.100057 -0.028495 -0.283449 -0.235504 -0.055598 0.043836 0.068785 0.081218 0.031259 0.113314 0.086559 0.079019 0.199114 0.00000 7.71554267e-01 -6.20673345e-01 -8.76190990e-02 1.23908423e+02 -4.90004105e-01 1.05255467e+02 5.17630890e+00 -5.18302421e+00 8.77151448e+01 -8.6409 -2.6623 -0.0012 -0.0005 0.0001 7.5211 21.5425 29.9782 50.0071 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.4339 29.8714 49.9731 53.9050 72.2077 98.1122 108.2601 126.8071 147.7371 169.6269 236.0918 281.7689 308.6267 330.2843 344.0718 353.5317 424.4271 465.4894 499.5775 505.7466 580.9762 639.1293 676.0788 754.0106 772.5586 797.9792 837.1308 898.0868 912.5723 952.6034 984.4738 1023.7916 1034.0271 1040.4195 1059.9869 1073.0415 1082.4187 1100.1378 1147.2586 1212.7493 1238.6409 1243.7515 1246.1769 1275.1445 1289.3876 1301.6156 1314.2705 1324.4848 1333.1833 1341.4797 1355.0644 1365.7486 1381.7772 1386.1730 1438.7991 1447.4633 1458.8263 1466.5425 1475.1584 1487.0569 1662.2387 2951.3483 2965.2513 2975.9864 2986.6204 3011.7340 3019.8513 3022.5549 3041.6372 3068.9907 3070.1225 3075.3753 3099.9130 3513.8270 3561.7525 10.6880 7.0362 4.5707 1.8375 3.8546 3.0941 2.9683 3.4654 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