Gaussian 09 GINC-KIMIK2068 CBGUSER 000067608 EM64L-G09RevD.01 1-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 209.1539031999999 0 1 AuxInfo=1/0/N:14,11,12,9,10,13,8,7,2,6,5,3,4,1/E:(2,3)(4,5)(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.1,13.1/rA:22SFO1O1O1NC3C3C3C3C3C3C3CHHHHHHHH/rB:s1;s1;s1;;;s1;s6;s7;s7;s8s9;s8s10;s5s6;s13;s9;s10;s11;s12;s6;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27735.inp" -scrdir="/scratch/" chk=000067608.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000067608 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 32 19 16 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 31.9720718 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 0 0 2 0 0 0 0 0 0 0 0 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 (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 1 1 1 1 5 6 6 6 7 7 8 8 9 9 10 10 11 12 13 14 14 14 2 3 4 7 13 8 13 19 9 10 11 12 11 15 12 16 17 18 14 20 21 22 1.5886 1.4502 1.4501 1.7456 1.2268 1.3949 1.4014 1.018 1.3949 1.3948 1.3948 1.3949 1.3949 1.0864 1.395 1.0863 1.0811 1.0871 1.5081 1.0936 1.0934 1.0936 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 8 8 13 1 1 9 6 6 11 7 7 11 7 7 12 8 8 9 8 8 10 5 5 6 13 13 13 20 20 21 1 1 1 1 1 1 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 3 4 7 4 7 7 13 19 19 9 10 10 11 12 12 11 15 15 12 16 16 9 17 17 10 18 18 6 14 14 20 21 22 21 22 22 105.2051 105.2032 107.4708 122.4491 107.8343 107.8395 128.1419 115.2458 116.6123 120.0164 119.9852 119.9984 119.9914 120.0045 120.0041 120.0012 121.2368 118.7606 120.0038 121.3183 118.6765 120.0004 124.2579 115.7416 119.992 120.7875 119.2204 127.4213 120.8009 111.7775 109.7255 109.8177 109.8438 108.9914 109.5423 108.9003 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 3 4 4 13 13 19 19 8 8 19 19 1 1 10 10 1 1 9 9 6 6 12 12 6 6 11 11 7 7 15 15 7 7 16 16 5 5 5 6 6 6 1 1 1 1 1 1 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 13 13 7 7 7 7 7 7 8 8 8 8 13 13 13 13 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 11 11 11 11 12 12 12 12 14 14 14 14 14 14 9 10 9 10 9 10 11 12 11 12 5 14 5 14 11 15 11 15 12 16 12 16 9 17 9 17 10 18 10 18 8 17 8 17 8 18 8 18 20 21 22 20 21 22 90.0037 -90.0169 -157.0356 22.9437 -22.9571 157.0222 0.0022 -179.9597 -179.9921 0.046 0.1862 179.9979 -179.8195 -0.0078 179.9887 -0.4623 0.0094 179.5584 -179.9839 0.4577 -0.0046 -179.5629 -179.9574 0.1716 0.0046 -179.8665 179.9622 -0.1268 0.0003 179.9113 -0.0094 179.8722 -179.5695 0.3121 -0.0003 -179.9127 179.5697 -0.3427 118.0097 -1.7715 -121.5139 -61.8162 178.4026 58.6602 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 112 132 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 22 22 22 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= 27812 LenC2= 4814 LenP2D= 16165. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 5.31D-04 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00647 0.01082 0.01675 0.01710 0.01752 0.01761 0.02036 0.02153 0.02154 0.02155 0.02156 0.02157 0.02159 0.02680 0.03804 0.07138 0.07467 0.09737 0.12425 0.13861 0.15812 0.15979 0.15999 0.16001 0.16011 0.16053 0.16237 0.16557 0.18507 0.21989 0.23111 0.23821 0.24627 0.24902 0.25000 0.25007 0.25066 0.25404 0.27561 0.32135 0.34411 0.34419 0.34483 0.35146 0.35214 0.35245 0.35584 0.38768 0.42264 0.42965 0.44688 0.46041 0.46230 0.46474 0.46516 0.48048 0.55871 0.65904 0.92897 0.95863 RFO step: Lambda=-4.11989281D-06. 1 2 3 0.00122376 0.00000139 0.00000000 0.00000230 0.00000190 0.00000190 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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 3.51863 3.04172 3.03927 3.50957 2.38280 2.67354 2.66133 1.93407 2.65511 2.65704 2.69296 2.69330 2.66098 2.06796 2.65401 2.06739 2.06119 2.07197 2.88406 2.08983 2.07650 2.08966 1.84260 1.84436 1.71553 2.13823 1.93066 1.93762 2.24588 2.01758 2.01972 2.06950 2.05727 2.15641 2.14187 2.04714 2.09417 2.06825 2.10997 2.10489 2.05235 2.11289 2.11786 2.08832 2.08649 2.10836 2.10681 2.09674 2.07963 2.14900 2.15228 1.98190 1.94088 1.89572 1.94549 1.89592 1.88701 1.89782 1.56173 -1.57922 -2.79873 0.34350 -0.36501 2.77722 -0.00093 -3.13833 3.14101 0.00360 0.00037 3.13714 -3.14156 -0.00479 3.13213 0.00406 -0.01013 -3.13820 -3.13249 -0.00557 0.00977 3.13670 3.13712 -0.00006 -0.00877 3.13724 -3.13709 0.00111 0.00857 -3.13641 0.00932 -3.13674 3.13743 -0.00863 -0.00876 3.13619 -3.13565 0.00930 2.04539 -0.04006 -2.13065 -1.09137 3.10637 1.01577 0.00003 -0.00086 -0.00083 0.00001 0.00037 -0.00028 0.00038 0.00000 -0.00004 0.00016 0.00020 0.00032 -0.00040 0.00004 -0.00030 0.00001 0.00003 0.00001 -0.00028 -0.00003 0.00009 -0.00005 0.00004 0.00004 -0.00017 0.00010 -0.00006 0.00000 -0.00010 -0.00002 0.00012 0.00000 0.00004 -0.00005 0.00017 -0.00012 -0.00005 0.00016 -0.00016 0.00001 0.00002 -0.00010 0.00009 -0.00006 -0.00024 0.00030 -0.00003 0.00001 0.00001 0.00009 -0.00006 -0.00003 -0.00012 0.00001 -0.00004 0.00005 0.00007 0.00004 0.00000 -0.00001 -0.00005 -0.00006 0.00004 0.00003 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00003 -0.00004 0.00002 0.00002 -0.00001 0.00003 0.00000 -0.00001 0.00001 -0.00003 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00002 0.00002 -0.00001 -0.00001 0.00003 0.00003 0.00000 -0.00004 -0.00003 -0.00006 0.00016 -0.00042 -0.00042 -0.00051 0.00007 -0.00029 0.00017 0.00008 0.00020 0.00023 0.00005 0.00018 -0.00018 0.00007 -0.00016 0.00007 0.00011 0.00005 -0.00002 0.00004 0.00013 0.00005 -0.00006 -0.00008 0.00000 0.00018 -0.00004 -0.00005 -0.00075 0.00026 0.00049 0.00011 0.00017 -0.00028 -0.00023 0.00013 0.00011 0.00023 -0.00017 -0.00005 0.00016 -0.00013 -0.00002 -0.00012 -0.00027 0.00039 -0.00010 0.00016 -0.00006 -0.00016 0.00023 -0.00004 -0.00011 -0.00018 0.00005 0.00010 0.00005 0.00011 0.00002 -0.00035 -0.00006 -0.00043 0.00013 -0.00025 0.00033 0.00023 0.00033 0.00023 0.00006 0.00054 0.00007 0.00054 0.00109 -0.00052 0.00149 -0.00012 -0.00118 0.00036 -0.00157 -0.00003 0.00000 0.00083 0.00010 0.00094 -0.00010 -0.00040 -0.00020 -0.00050 -0.00070 -0.00155 0.00090 0.00005 0.00089 0.00119 -0.00066 -0.00036 -0.00017 -0.00011 -0.00015 -0.00064 -0.00057 -0.00062 -0.00077 -0.00142 -0.00139 -0.00041 0.00025 -0.00032 0.00079 -0.00006 -0.00007 0.00028 0.00047 0.00063 -0.00072 0.00012 -0.00052 0.00004 0.00001 0.00001 -0.00060 -0.00005 0.00016 -0.00015 -0.00025 -0.00027 -0.00070 0.00064 -0.00001 0.00022 0.00027 -0.00033 0.00006 0.00020 0.00032 -0.00052 0.00101 -0.00067 -0.00034 0.00067 -0.00084 0.00015 0.00020 -0.00066 0.00045 -0.00014 -0.00135 0.00150 0.00013 -0.00012 -0.00001 0.00026 -0.00020 -0.00006 -0.00050 0.00017 -0.00029 0.00013 0.00019 0.00033 -0.00036 -0.00081 -0.00096 -0.00141 0.00020 -0.00025 -0.00028 -0.00012 -0.00050 -0.00034 -0.00111 -0.00085 -0.00089 -0.00063 -0.00117 -0.00007 -0.00069 0.00040 0.00145 0.00045 0.00098 -0.00002 0.00066 -0.00074 0.00049 -0.00091 -0.00034 -0.00012 -0.00018 0.00004 -0.00007 0.00134 -0.00116 0.00025 -0.00053 -0.00074 0.00049 0.00027 -0.00167 -0.00164 -0.00198 -0.00193 -0.00190 -0.00224 -0.00061 -0.00184 -0.00181 -0.00091 0.00032 -0.00061 0.00096 0.00002 0.00013 0.00052 0.00051 0.00081 -0.00090 0.00019 -0.00068 0.00011 0.00012 0.00006 -0.00062 -0.00001 0.00030 -0.00010 -0.00031 -0.00035 -0.00070 0.00082 -0.00005 0.00017 -0.00048 -0.00007 0.00054 0.00030 0.00049 -0.00079 0.00078 -0.00054 -0.00024 0.00090 -0.00101 0.00011 0.00036 -0.00079 0.00043 -0.00027 -0.00162 0.00189 0.00004 0.00004 -0.00008 0.00009 0.00002 -0.00011 -0.00061 -0.00001 -0.00024 0.00022 0.00023 0.00044 -0.00034 -0.00116 -0.00102 -0.00184 0.00033 -0.00049 0.00005 0.00012 -0.00017 -0.00011 -0.00104 -0.00032 -0.00082 -0.00009 -0.00007 -0.00059 0.00080 0.00028 0.00027 0.00081 -0.00059 -0.00005 0.00065 0.00009 0.00059 0.00003 -0.00044 -0.00052 -0.00038 -0.00046 -0.00077 -0.00021 -0.00026 0.00030 0.00036 0.00044 -0.00017 -0.00009 -0.00184 -0.00174 -0.00214 -0.00257 -0.00247 -0.00286 3.51802 3.03989 3.03746 3.50866 2.38312 2.67293 2.66229 1.93409 2.65524 2.65756 2.69348 2.69410 2.66008 2.06815 2.65333 2.06750 2.06130 2.07202 2.88344 2.08982 2.07680 2.08956 1.84228 1.84401 1.71483 2.13905 1.93061 1.93780 2.24540 2.01752 2.02027 2.06981 2.05776 2.15562 2.14265 2.04660 2.09393 2.06915 2.10896 2.10500 2.05271 2.11210 2.11829 2.08806 2.08487 2.11025 2.10684 2.09678 2.07956 2.14909 2.15230 1.98179 1.94027 1.89572 1.94524 1.89615 1.88724 1.89826 1.56139 -1.58038 -2.79975 0.34166 -0.36469 2.77672 -0.00087 -3.13822 3.14083 0.00349 -0.00067 3.13683 3.14081 -0.00488 3.13206 0.00347 -0.00934 -3.13793 -3.13222 -0.00476 0.00918 3.13664 3.13777 0.00003 -0.00818 3.13726 -3.13753 0.00059 0.00819 -3.13687 0.00855 -3.13695 3.13717 -0.00833 -0.00840 3.13663 -3.13581 0.00922 2.04355 -0.04180 -2.13279 -1.09394 3.10390 1.01291 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000857 0.000163 0.004710 0.001224 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.498542e-06 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 1 1 1 1 5 6 6 6 7 7 8 8 9 9 10 10 11 12 13 14 14 14 2 3 4 7 13 8 13 19 9 10 11 12 11 15 12 16 17 18 14 20 21 22 1.862 1.6096 1.6083 1.8572 1.2609 1.4148 1.4083 1.0235 1.405 1.406 1.4251 1.4252 1.4081 1.0943 1.4044 1.094 1.0907 1.0964 1.5262 1.1059 1.0988 1.1058 -DE/DX = 0.0|-DE/DX = -0.0009|-DE/DX = -0.0008|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = -0.0003|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001 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 2 2 2 3 3 4 8 8 13 1 1 9 6 6 11 7 7 11 7 7 12 8 8 9 8 8 10 5 5 6 13 13 13 20 20 21 1 1 1 1 1 1 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 3 4 7 4 7 7 13 19 19 9 10 10 11 12 12 11 15 15 12 16 16 9 17 17 10 18 18 6 14 14 20 21 22 21 22 22 105.573 105.674 98.2927 122.5115 110.6187 111.0177 128.6794 115.5991 115.7215 118.5739 117.873 123.5531 122.7203 117.2924 119.9869 118.5018 120.8922 120.6014 117.5908 121.0595 121.3442 119.6521 119.5473 120.8001 120.7111 120.1343 119.1543 123.1286 123.3163 113.5545 111.2042 108.617 111.4682 108.6284 108.1178 108.7369 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0 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 2 2 3 3 4 4 13 13 19 19 8 8 19 19 1 1 10 10 1 1 9 9 6 6 12 12 6 6 11 11 7 7 15 15 7 7 16 16 5 5 5 6 6 1 1 1 1 1 1 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 13 7 7 7 7 7 7 8 8 8 8 13 13 13 13 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 11 11 11 11 12 12 12 12 14 14 14 14 14 9 10 9 10 9 10 11 12 11 12 5 14 5 14 11 15 11 15 12 16 12 16 9 17 9 17 10 18 10 18 8 17 8 17 8 18 8 18 20 21 22 20 21 89.4806 -90.4829 -160.3553 19.6812 -20.9137 159.1228 -0.0531 -179.8132 179.9664 0.2063 0.0214 179.7451 180.0019 -0.2743 179.458 0.2328 -0.5807 -179.8058 -179.4787 -0.3189 0.5597 179.7195 179.7436 -0.0035 -0.5025 179.7504 -179.7418 0.0639 0.4912 -179.7031 0.5341 -179.722 179.7616 -0.4945 -0.5021 179.6903 -179.6594 0.5331 117.1925 -2.295 -122.0774 -62.5307 177.9819 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 209.1539031999999 AuxInfo=1/0/N:14,11,12,9,10,13,8,7,2,6,5,3,4,1/E:(2,3)(4,5)(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.1,13.1/rA:22SFO1O1O1NC3C3C3C3C3C3C3CHHHHHHHH/rB:s1;s1;s1;;;s1;s6;s7;s7;s8s9;s8s10;s5s6;s13;s9;s10;s11;s12;s6;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.588636 0.000000 1.450190 2.415634 0.000000 1.450135 2.415561 2.542173 0.000000 6.882144 7.489760 7.813183 7.029033 0.000000 5.930298 6.584412 6.521912 6.522305 2.357576 0.000000 1.745577 2.689958 2.588564 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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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 F 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 O 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 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 0.74094 1.22753 0.97499 1.00615 1.18795 0.29590 1.80098 1.80139 1.79644 0.20755 0.20659 0.20820 0.77030 0.77435 0.70701 0.44650 0.20598 0.39439 1.13102 0.86128 1.01832 0.95650 1.36322 1.40230 1.16006 0.50740 0.50689 0.40747 1.13257 0.85899 0.96471 1.00818 1.20914 1.02905 1.16183 0.42949 0.31939 0.41724 1.13257 0.85899 0.96524 1.00865 1.24965 0.99114 1.15819 0.46152 0.28709 0.41368 1.13247 0.85921 0.97447 0.84450 1.33686 1.06033 1.00414 0.42985 0.19950 0.36840 1.15911 0.83111 0.82431 0.73852 0.97653 0.99127 1.16860 0.10526 0.16271 0.48304 1.17419 0.81393 0.74547 0.58173 0.83715 0.95795 0.89153 -0.06559 0.04921 0.26454 1.17436 0.81402 0.77428 0.25268 0.83819 0.97017 0.78946 -0.10645 -0.22393 0.18498 1.17437 0.81396 0.75512 0.55792 0.92977 0.95872 0.73316 -0.05317 0.13126 0.20544 1.17436 0.81403 0.75589 0.52756 0.94027 0.94202 0.74283 0.00241 0.07299 0.20135 1.17429 0.81404 0.75201 0.54462 0.93843 0.94641 0.77041 0.03993 0.11771 0.22454 1.17428 0.81409 0.74694 0.54033 0.92128 0.93226 0.80277 0.10243 0.14001 0.25069 1.17451 0.81416 0.79525 0.21941 0.90272 0.86486 0.73158 0.07325 0.05401 0.15291 1.17414 0.81426 0.72708 0.71842 0.88765 0.94345 0.93257 0.16649 0.25236 0.19354 0.51172 0.20244 0.51183 0.20458 0.50746 0.16749 0.51719 0.23925 0.49834 0.18124 0.50919 0.24905 0.50668 0.21858 0.50960 0.25198 -7.5208 -4.4576 0.8350 8.7824 -100.3173 -86.8400 -92.2800 11.7150 2.7796 0.0901 -7.1715 6.3058 0.8657 11.7150 2.7796 0.0901 -213.1553 -21.1990 0.8804 -28.3142 -47.3978 13.9940 -28.0264 0.6020 6.6845 0.1519 -4707.7780 -542.4305 -188.3344 122.5568 57.2523 -4.4275 4.4182 4.9304 0.7028 -975.4376 -838.9814 -135.4395 -1.5261 23.6864 -10.1908 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 209.1539031999999 AuxInfo=1/0/N:14,11,12,9,10,13,8,7,2,6,5,3,4,1/E:(2,3)(4,5)(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.1,13.1/rA:22SFO1O1O1NC3C3C3C3C3C3C3CHHHHHHHH/rB:s1;s1;s1;;;s1;s6;s7;s7;s8s9;s8s10;s5s6;s13;s9;s10;s11;s12;s6;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.861979 0.000000 1.609611 2.768940 0.000000 1.608315 2.769790 2.821398 0.000000 7.013251 7.499992 8.093260 7.301598 0.000000 6.054043 6.590728 6.771022 6.814696 2.348251 0.000000 1.857186 2.813116 2.854010 2.859788 5.280039 4.197130 0.000000 4.640806 5.247828 5.418199 5.430033 2.982012 1.414775 2.783633 0.000000 2.814132 3.564204 4.108375 3.156425 4.243222 3.762835 1.405025 2.449310 0.000000 2.804947 3.567054 3.127776 4.103942 5.381523 3.723685 1.406045 2.459322 2.476861 0.000000 4.125587 4.754384 5.249698 4.547631 2.888536 2.492380 2.417665 1.425054 1.408128 2.854881 0.000000 4.109228 4.747391 4.516762 5.239188 4.384979 2.425287 2.403872 1.425231 2.834073 1.404441 2.468255 0.000000 7.058734 7.556643 7.940900 7.599179 1.260924 1.408317 5.225169 2.544672 4.471382 4.992687 3.066831 3.780358 0.000000 8.455767 8.922717 9.219869 9.078690 2.456245 2.455691 6.602546 3.832909 5.959610 6.174456 4.565729 4.839816 1.526178 0.000000 2.937796 3.619230 4.430642 2.717561 4.691738 4.664816 2.179552 3.447317 1.094317 3.461962 2.179272 3.928206 5.163363 6.685580 0.000000 2.924874 3.627139 2.677002 4.416062 6.423685 4.607517 2.181989 3.458591 3.462696 1.094017 3.948703 2.183533 5.942858 7.018149 4.356531 0.000000 4.992424 5.549378 6.224883 5.157444 2.168069 2.738340 3.416169 2.180254 2.178397 3.945499 1.090733 3.453114 2.770508 4.288290 2.523726 5.039377 0.000000 4.967062 5.537401 5.107186 6.207236 4.898966 2.642525 3.400473 2.191455 3.930509 2.162169 3.462426 1.096437 4.047784 4.800207 5.024631 2.507791 4.359465 0.000000 6.526327 7.044158 7.039020 7.448875 3.220611 1.023464 4.701597 2.073721 4.522897 3.935697 3.377154 2.533901 2.069282 2.508164 5.502360 4.639176 3.745000 2.300841 0.000000 8.718083 9.361587 9.338180 9.371102 3.166070 2.774279 6.875135 4.133989 6.349095 6.330384 4.998633 4.973163 2.184749 1.105889 7.128693 7.097133 4.832023 4.795924 2.587131 0.000000 9.202995 9.644390 10.073441 9.692795 2.569919 3.374977 7.371498 4.666706 6.573315 7.084169 5.165646 5.798408 2.146486 1.098836 7.174010 7.981666 4.673871 5.848646 3.577227 1.790744 0.000000 8.704490 8.989422 9.411892 9.470158 3.194298 2.746615 6.858611 4.113192 6.344555 6.299251 4.997785 4.938430 2.187997 1.105803 7.134278 7.061428 4.846281 4.748533 2.532773 1.790632 1.791890 0.000000 1.7782467 0.2426669 0.2272979 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= 158 159 159 159 159 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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= 27812 LenC2= 4773 LenP2D= 15882. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 6.17D-04 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 157 158 158 158 158 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -1086.26349384035 -1085.90254656127 0.360947279080 -1086.54208428728 -0.639537726005 -1086.44685170481 0.095232582462 -1086.80991596586 -0.363064261046 -1086.84138892662 -0.031472960755 -1086.85846208878 -0.017073162167 -1086.86095244169 -0.002490352902 -1086.86108535039 -0.000132908701 -1086.86111830720 -0.000032956812 -1086.86112295376 -0.000004646562 -1086.86112844365 -0.000005489891 -1086.86112833624 0.000000107412 -1086.86112862918 -0.000000292935 -1086.86112869044 -0.000000061261 -1086.86112870704 -0.000000016600 -1086.86112870908 -0.000000002045 -1086.86112870913 -0.000000000048 -1086.86112870913 0.000000000001 -1086.86112870914 -0.000000000015 -1086.86112871 20 1.084741916829e+03 -4.565495163875e+03 1.390768616965e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884445. IVT= 101250 IEndB= 101250 NGot= 402653184 MDV= 311014720 LenX= 311014720 LenY= 310987383 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.95892721e+00 -1.75373842e+00 3.28523937e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 9 8 8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.094328810 -0.013877972 -0.016183990 0.034345099 0.006176498 0.128358366 0.076302531 -0.139149736 -0.060777475 0.032749933 0.153387887 -0.063347139 0.017156140 0.046396833 -0.000745504 0.000333321 -0.004044581 0.000340592 -0.036688370 -0.005163303 0.010826384 -0.015458878 0.008244123 0.000203878 0.000189728 0.007082434 0.002300947 0.001191309 -0.014022339 0.002552503 0.016279021 0.022819779 -0.001589667 0.008043154 -0.011173192 -0.001159986 -0.018841810 -0.036928139 0.000637555 -0.004331691 -0.002396003 0.000504033 0.004068410 0.004437970 -0.000915183 0.005754159 -0.002999057 -0.000866038 -0.010932824 -0.000508651 -0.000026759 -0.002389038 -0.005562126 -0.000030433 -0.004287528 -0.002943605 0.000102539 -0.003937641 -0.006063361 -0.004972237 -0.001540131 0.002648921 -0.000102045 -0.003676085 -0.006362381 0.004889660 0.153387887 0.037378037 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1086.94505436810 -1086.94519017134 -0.000135803246 -1086.94517970076 0.000010470587 -1086.94519174731 -0.000012046558 -1086.94531581368 -0.000124066366 -1086.94531029790 0.000005515783 -1086.94531615345 -0.000005855552 -1086.94531626053 -0.000000107082 -1086.94531632692 -0.000000066394 -1086.94531637176 -0.000000044834 -1086.94531637326 -0.000000001503 -1086.94531637330 -0.000000000042 -1086.94531637337 -0.000000000066 -1086.94531637337 0.000000000001 -1086.94531637 14 1.082756237446e+03 -4.484572894232e+03 1.352057212065e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884445. IVT= 101250 IEndB= 101250 NGot= 402653184 MDV= 311014720 LenX= 311014720 LenY= 310987383 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.337230 -24.252772 -18.807256 -18.807014 -18.775161 -14.081764 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135.458501 495.283777 1.082756237446D+03 PT1049.700S Thu Jun 1 20:18:10 2017 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 S F O O O N C C C C C C C C H H H H H H H H 1.246854 -0.314453 -0.530604 -0.526725 -0.209733 -0.440483 -0.250118 0.532247 -0.206543 -0.173718 -0.322399 -0.425078 0.217329 -0.809963 0.285836 0.283598 0.325043 0.243564 0.320424 0.241754 0.274749 0.238418 0.00000 -14.08176 -10.04480 -10.00430 -9.98714 -9.96392 -9.96013 -9.95791 -9.94509 -9.93271 -7.92786 -5.94774 -5.94621 -5.94504 -1.05491 -0.99217 -0.98987 -0.92497 -0.90415 -0.82961 -0.75175 -0.73006 -0.70623 -0.65929 -0.61669 -0.59197 -0.55755 -0.53250 -0.50152 -0.46886 -0.46486 -0.45184 -0.44042 -0.43835 -0.42846 -0.42141 -0.40897 -0.39417 -0.38416 -0.37816 -0.35898 -0.35603 -0.32315 -0.32254 -0.31279 -0.30239 -0.28443 -0.27969 -0.27398 -0.27173 -0.24211 -0.23916 -0.15034 -0.10650 -0.08425 -0.07193 -0.03798 -0.01013 0.00146 0.01564 0.06104 0.06486 0.07922 0.10160 0.10461 0.12409 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8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 F 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 O 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 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 F 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 O 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 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 0.74109 1.22731 0.97823 1.00470 1.17524 0.52660 1.79811 1.79649 1.79511 0.20864 0.20745 0.20991 0.71876 0.71253 0.66212 0.45032 0.22062 0.47661 1.13116 0.86132 1.02600 0.95762 1.38785 1.38994 1.06944 0.54972 0.54542 0.42907 1.13290 0.85881 0.98904 1.01083 1.18258 0.93467 1.13352 0.45622 0.33883 0.44597 1.13291 0.85880 0.98963 1.01120 1.24025 0.88747 1.12207 0.48522 0.31224 0.43863 1.13253 0.85918 0.97557 0.86289 1.32875 1.04206 1.00495 0.43928 0.21523 0.37863 1.15915 0.83111 0.82467 0.75011 0.96719 0.98887 1.16274 0.10809 0.17135 0.48226 1.17441 0.81392 0.74976 0.61517 0.76074 0.95170 0.87731 -0.06237 -0.01606 0.27185 1.17443 0.81410 0.77134 0.30029 0.82180 0.95448 0.78375 -0.10281 -0.22178 0.19152 1.17439 0.81401 0.75573 0.56529 0.91907 0.95105 0.74062 -0.03508 0.11468 0.20642 1.17438 0.81406 0.75634 0.54012 0.93307 0.93285 0.74862 0.02194 0.06484 0.20269 1.17435 0.81407 0.75376 0.55861 0.92768 0.93294 0.76261 0.04851 0.11654 0.22559 1.17433 0.81411 0.74834 0.55771 0.91135 0.92272 0.79433 0.10745 0.13227 0.25397 1.17460 0.81416 0.79670 0.24577 0.88925 0.85099 0.72233 0.07051 0.04822 0.15931 1.17418 0.81431 0.72468 0.72937 0.87689 0.93824 0.92861 0.16356 0.24550 0.19923 0.50586 0.20801 0.50608 0.20642 0.50147 0.17284 0.51297 0.24805 0.49597 0.18446 0.50365 0.25194 0.50393 0.21955 0.50411 0.25459 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 S F O O O N C C C C C C C C H H H H H H H H 1.090150 -0.347540 -0.483369 -0.478413 -0.239061 -0.445543 -0.136435 0.512886 -0.206181 -0.188920 -0.314665 -0.416597 0.228159 -0.794566 0.286131 0.287498 0.325681 0.238977 0.319574 0.244410 0.276516 0.241309 0.00000 -3.36485198e+00 -1.80439835e+00 -1.81307939e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -8.5526 -4.5863 -0.4608 9.7156 -102.4364 -86.2720 -94.4071 12.4095 -1.5361 -0.2348 -8.0645 8.0998 -0.0353 12.4095 -1.5361 -0.2348 -256.5289 -20.6589 -1.3116 -30.7875 -53.3926 2.6363 -35.7428 -0.0235 6.0864 0.0003 -4953.0628 -569.6837 -227.0294 139.4331 30.7129 -1.2921 3.9617 4.2821 0.6282 -1020.3279 -903.4174 -146.1686 -2.2412 25.3310 -10.9566 0 -1086.9453164 4.32E-9 3.014E-4 -5.99578,6.0220218,-0.0262418,9.2261777,-1.1420439,-0.1745573 C01 [X(C8H8F1N1O3S1)] -3.364852 -1.8043984 -0.1813079 @ 0.000702883 0.000083290 -0.000739986 -0.000051649 0.000000958 0.000034313 -0.000425240 0.000675444 0.000313449 -0.000222034 -0.000737396 0.000319157 -0.000009866 0.000374662 0.000060260 0.000435259 -0.000410730 0.000053519 0.000217911 0.000206491 0.000152807 -0.000681419 0.000237715 0.000002146 -0.000556225 -0.000360813 -0.000084405 -0.000509371 -0.000220603 -0.000093932 0.000812986 0.000505595 0.000026884 0.000465998 -0.000229317 0.000018340 -0.000431481 -0.000190835 -0.000224893 0.000148979 0.000018439 0.000120582 0.000092204 0.000004728 0.000001665 0.000077543 0.000049049 0.000021955 -0.000220605 -0.000137344 0.000008257 -0.000004454 -0.000004831 0.000029114 0.000071358 -0.000018796 0.000017150 0.000076743 0.000047333 -0.000005905 -0.000046312 0.000080331 0.000005700 0.000056794 0.000026632 -0.000036176 209.1539031999999 AuxInfo=1/0/N:14,11,12,9,10,13,8,7,2,6,5,3,4,1/E:(2,3)(4,5)(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.1,13.1/rA:22SFO1O1O1NC3C3C3C3C3C3C3CHHHHHHHH/rB:s1;s1;s1;;;s1;s6;s7;s7;s8s9;s8s10;s5s6;s13;s9;s10;s11;s12;s6;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000067608 EM64L-G09RevD.01 1-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C8H8FNO3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 209.1539031999999 0 1 AuxInfo=1/0/N:14,11,12,9,10,13,8,7,2,6,5,3,4,1/E:(2,3)(4,5)(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.1,13.1/rA:22SFO1O1O1NC3C3C3C3C3C3C3CHHHHHHHH/rB:s1;s1;s1;;;s1;s6;s7;s7;s8s9;s8s10;s5s6;s13;s9;s10;s11;s12;s6;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17785.inp" -scrdir="/scratch/" chk=000067608-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 000067608 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 32 19 16 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 31.9720718 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 0 0 2 0 0 0 0 0 0 0 0 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 (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| 0.000816 0.000303 0.065101 0.015895 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -9.670522e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 962.8141160693 164 380 164 56 56 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 22 22 22 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 0 209.1539031999999 AuxInfo=1/0/N:14,11,12,9,10,13,8,7,2,6,5,3,4,1/E:(2,3)(4,5)(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.1,13.1/rA:22SFO1O1O1NC3C3C3C3C3C3C3CHHHHHHHH/rB:s1;s1;s1;;;s1;s6;s7;s7;s8s9;s8s10;s5s6;s13;s9;s10;s11;s12;s6;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.861980 0.000000 1.609611 2.768940 0.000000 1.608315 2.769790 2.821398 0.000000 7.013250 7.499992 8.093260 7.301597 0.000000 6.054043 6.590728 6.771022 6.814695 2.348251 0.000000 1.857186 2.813116 2.854011 2.859787 5.280039 4.197129 0.000000 4.640806 5.247828 5.418200 5.430033 2.982012 1.414774 2.783633 0.000000 2.814131 3.564204 4.108375 3.156424 4.243222 3.762835 1.405025 2.449310 0.000000 2.804946 3.567054 3.127776 4.103941 5.381524 3.723686 1.406044 2.459322 2.476862 0.000000 4.125587 4.754384 5.249698 4.547630 2.888536 2.492380 2.417665 1.425054 1.408128 2.854881 0.000000 4.109228 4.747391 4.516762 5.239188 4.384979 2.425287 2.403872 1.425231 2.834074 1.404442 2.468256 0.000000 7.058734 7.556643 7.940901 7.599179 1.260924 1.408317 5.225170 2.544672 4.471383 4.992688 3.066832 3.780358 0.000000 8.455767 8.922717 9.219869 9.078690 2.456245 2.455691 6.602546 3.832909 5.959610 6.174457 4.565729 4.839815 1.526178 0.000000 2.937797 3.619230 4.430642 2.717561 4.691738 4.664816 2.179553 3.447317 1.094317 3.461963 2.179271 3.928206 5.163363 6.685580 0.000000 2.924874 3.627139 2.677003 4.416062 6.423686 4.607517 2.181989 3.458591 3.462696 1.094017 3.948703 2.183534 5.942859 7.018149 4.356531 0.000000 4.992424 5.549378 6.224884 5.157444 2.168069 2.738341 3.416169 2.180255 2.178397 3.945499 1.090733 3.453114 2.770509 4.288290 2.523726 5.039378 0.000000 4.967063 5.537402 5.107187 6.207236 4.898967 2.642525 3.400474 2.191455 3.930510 2.162170 3.462427 1.096437 4.047785 4.800207 5.024632 2.507791 4.359465 0.000000 6.526327 7.044158 7.039020 7.448875 3.220612 1.023464 4.701597 2.073721 4.522898 3.935697 3.377154 2.533900 2.069282 2.508164 5.502360 4.639176 3.745000 2.300840 0.000000 8.718083 9.361588 9.338181 9.371101 3.166070 2.774279 6.875136 4.133989 6.349096 6.330385 4.998634 4.973163 2.184749 1.105889 7.128693 7.097134 4.832024 4.795924 2.587132 0.000000 9.202994 9.644390 10.073441 9.692794 2.569919 3.374977 7.371498 4.666706 6.573315 7.084169 5.165646 5.798408 2.146486 1.098836 7.174010 7.981666 4.673870 5.848645 3.577228 1.790744 0.000000 8.704490 8.989423 9.411893 9.470158 3.194299 2.746616 6.858612 4.113192 6.344556 6.299251 4.997786 4.938430 2.187997 1.105803 7.134279 7.061428 4.846282 4.748533 2.532774 1.790632 1.791891 0.000000 C8H8FNO3S 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 0 209.1539031999999 AuxInfo=1/0/N:14,11,12,9,10,13,8,7,2,6,5,3,4,1/E:(2,3)(4,5)(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.1,13.1/rA:22SFO1O1O1NC3C3C3C3C3C3C3CHHHHHHHH/rB:s1;s1;s1;;;s1;s6;s7;s7;s8s9;s8s10;s5s6;s13;s9;s10;s11;s12;s6;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; 1.7782466 0.2426669 0.2272979 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= 27812 LenC2= 4773 LenP2D= 15882. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 6.17D-04 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 157 157 158 158 158 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -1086.30421856624 -1086.38986546937 -0.085646903138 -1083.39064497821 2.999220491166 -1086.31398676875 -2.923341790537 -1085.48198640006 0.832000368688 -1086.91230698713 -1.430320587070 -1086.92444715577 -0.012140168642 -1086.94206236678 -0.017615211014 -1086.94479363258 -0.002731265793 -1086.94503234458 -0.000238712005 -1086.94506824002 -0.000035895434 -1086.94516483255 -0.000096592537 -1086.94517791865 -0.000013086098 -1086.94518080009 -0.000002881436 -1086.94531788767 -0.000137087580 -1086.94531770513 0.000000182532 -1086.94531803364 -0.000000328501 -1086.94531805380 -0.000000020163 -1086.94531813280 -0.000000079007 -1086.94531814308 -0.000000010275 -1086.94531814385 -0.000000000769 -1086.94531814396 -0.000000000106 -1086.94531814397 -0.000000000010 -1086.94531814 23 1.082756216966e+03 -4.484572872792e+03 1.352057221613e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=93884713. IVT= 101518 IEndB= 101518 NGot= 939524096 MDV= 847885364 LenX= 847885364 LenY= 847858027 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= 13530 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= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 939523708 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=93789934. 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 8.77D-15 1.45D-09 XBig12= 5.80D+02 1.46D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.77D-15 1.45D-09 XBig12= 3.04D+02 3.94D+00. 66 vectors produced by pass 2 Test12= 8.77D-15 1.45D-09 XBig12= 1.67D+00 3.34D-01. 66 vectors produced by pass 3 Test12= 8.77D-15 1.45D-09 XBig12= 1.78D-03 1.50D-02. 54 vectors produced by pass 4 Test12= 8.77D-15 1.45D-09 XBig12= 1.08D-06 1.37D-04. 13 vectors produced by pass 5 Test12= 8.77D-15 1.45D-09 XBig12= 1.57D-10 1.27D-06. 3 vectors produced by pass 6 Test12= 8.77D-15 1.45D-09 XBig12= 2.26D-14 2.80D-08. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 334 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 139.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 221.515 -0.104 127.230 4.289 0.765 69.168 385.246 -14.826 350.949 14.185 3.444 150.009 (Enter /mnt/data/applications/G09/g09/l716.exe) PT841.100S Thu Jun 1 20:22:50 2017 -88.33723 -24.25277 -18.80726 -18.80702 -18.77516 -14.08176 -10.04480 -10.00430 -9.98714 -9.96392 -9.96013 -9.95791 -9.94509 -9.93271 -7.92786 -5.94774 -5.94621 -5.94504 -1.05491 -0.99217 -0.98987 -0.92497 -0.90415 -0.82961 -0.75175 -0.73006 -0.70623 -0.65929 -0.61669 -0.59197 -0.55755 -0.53250 -0.50152 -0.46886 -0.46486 -0.45184 -0.44042 -0.43835 -0.42846 -0.42141 -0.40897 -0.39417 -0.38416 -0.37815 -0.35898 -0.35603 -0.32315 -0.32254 -0.31279 -0.30239 -0.28444 -0.27969 -0.27398 -0.27173 -0.24211 -0.23916 -0.15034 -0.10650 -0.08425 -0.07193 -0.03798 -0.01013 0.00146 0.01564 0.06104 0.06486 0.07922 0.10160 0.10461 0.12409 0.13399 0.13876 0.14976 0.15293 0.17701 0.18524 0.21269 0.22249 0.23667 0.24165 0.24438 0.26690 0.27153 0.27718 0.29419 0.29541 0.30838 0.32072 0.32585 0.33600 0.35481 0.36072 0.36555 0.37667 0.37965 0.39685 0.40273 0.41612 0.41829 0.45577 0.47211 0.47425 0.49328 0.50963 0.54453 0.56838 0.57894 0.59242 0.60033 0.60853 0.61933 0.64581 0.66848 0.68954 0.70525 0.73304 0.73602 0.76224 0.77687 0.78816 0.79984 0.82724 0.84032 0.88797 0.90859 0.91039 0.91401 0.92393 0.93688 0.95920 0.97645 1.01233 1.02338 1.04895 1.06086 1.11765 1.16251 1.20358 1.25524 1.32703 1.34577 1.36503 1.40735 1.43238 1.63758 1.73399 4.97839 5.02902 5.06601 7.25955 22.23738 22.37462 22.49861 22.52697 22.57878 22.58261 22.66790 22.72955 31.45444 41.39758 41.40383 41.50631 52.85522 191.48748 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 S F O O O N C C C C C C C C H H H H H H H H 1.090153 -0.347541 -0.483366 -0.478414 -0.239075 -0.445556 -0.136473 0.512929 -0.206196 -0.188892 -0.314703 -0.416579 0.228176 -0.794561 0.286139 0.287502 0.325678 0.238975 0.319574 0.244407 0.276516 0.241307 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 S F O O O N C C C C C C C C 1.090153 -0.347541 -0.483366 -0.478414 -0.239075 -0.125981 -0.136473 0.512929 0.079943 0.098610 0.010975 -0.177604 0.228176 -0.032331 0.00000 3.38850918e+00 1.75867935e+00 -1.89190880e-01 2.21514985e+02 -1.03987994e-01 1.27230233e+02 4.28887688e+00 7.65363373e-01 6.91675214e+01 -62.8223 -6.7707 -2.7757 0.0011 0.0017 0.0025 6.1565 27.7151 48.5723 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -62.8184 27.2630 48.5666 74.9528 100.3875 106.7566 170.4472 181.1881 210.3229 234.7787 290.3845 314.4711 348.9092 362.8619 383.3065 412.1161 442.8047 509.2311 545.0766 566.1101 582.6641 616.3949 657.9149 675.9959 717.1208 815.7152 828.1944 849.3524 859.5963 928.1222 959.1024 978.4964 987.5298 989.0315 999.4623 1034.3325 1050.9301 1123.0230 1185.2989 1216.4995 1268.6036 1295.5616 1369.5068 1380.4942 1412.4198 1446.4903 1467.4457 1474.0065 1504.3472 1590.8564 1597.9665 1646.2816 2989.8402 3074.4221 3131.7701 3140.9245 3164.2821 3170.5609 3200.8244 3519.9511 1.0515 7.9728 5.2913 4.9654 7.7617 6.4382 7.9411 6.2187 7.7351 10.8319 9.7036 7.6817 5.5278 6.9694 5.7400 2.9830 9.0322 3.3175 6.0825 7.0204 2.9199 6.9812 1.1964 6.1671 3.2117 4.6077 1.3849 16.8223 1.4571 6.4219 1.3528 2.8423 2.4450 10.1824 1.3411 1.6741 2.4204 1.3074 1.1250 3.3538 1.9070 1.4239 3.8138 1.2413 5.1205 1.1337 1.0472 2.2867 2.0608 6.3757 5.4196 5.2595 1.0388 1.0983 1.0905 1.0978 1.0918 1.0958 1.0953 1.0766 0.0024 0.0035 0.0074 0.0164 0.0461 0.0432 0.1359 0.1203 0.2016 0.3518 0.4821 0.4476 0.3965 0.5407 0.4969 0.2985 1.0434 0.5069 1.0648 1.3256 0.5841 1.5628 0.3051 1.6604 0.9731 1.8064 0.5597 7.1501 0.6343 3.2593 0.7332 1.6034 1.4048 5.8684 0.7893 1.0553 1.5750 0.9715 0.9312 2.9242 1.8082 1.4081 4.2144 1.3938 6.0185 1.3976 1.3286 2.9272 2.7478 9.5069 8.1537 8.3985 5.4711 6.1162 6.3015 6.3813 6.4406 6.4899 6.6114 7.8595 0.0460 3.3753 0.2225 6.6803 3.0267 1.6002 1.9710 7.5666 2.6813 5.8923 5.5509 0.9996 28.5183 7.5046 1.3739 0.0282 43.4082 21.9934 71.4145 173.5894 6.0264 4.4324 64.8227 3.9295 1.9075 1.4273 32.2690 119.0380 64.9027 2.9926 1.3263 32.7563 19.0683 65.9570 3.7588 8.8951 57.4024 9.3651 34.2799 94.0855 59.7940 66.5235 237.8892 73.4787 20.7190 40.3469 21.7565 40.0743 398.6785 119.9924 60.7982 116.6175 4.9884 11.4517 9.4955 5.2112 3.6092 6.0961 12.6644 19.1038 16 9 8 8 8 7 6 6 6 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