Gaussian 09 GINC-KIMIK2107 CBGUSER 000113861 EM64L-G09RevD.01 8-Aug-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 260.1856999999999 0 1 AuxInfo=1/0/N:13,16,18,15,10,14,11,17,12,8,7,6,9,2,4,5,3,1/E:(15,16)/CRV:2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.2,14.1,15.1,16.1,18.1/rA:26S1O1OO1O1NNN2NCC3C3CC3C3C3C3C3HHHHHHHH/rB:;;;;;;s6;s4s5;s6;s2s7s10;s1s6s7;s7;s3;s8s14;s14;s3s9;s16s17;s10;s10;s13;s13;s13;s15;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4139.inp" -scrdir="/scratch/" chk=000113861.chk nprocshared=8 mem=21GB #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 000113861 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 32 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 2 2 0 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 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 2 3 3 4 5 6 6 6 7 7 7 8 9 10 10 10 13 13 13 14 14 15 16 16 17 18 12 11 14 17 9 9 8 10 12 11 12 13 15 17 11 19 20 21 22 23 15 16 24 18 25 18 26 1.6716 1.2246 1.3449 1.3587 1.2658 1.2659 1.3448 1.4336 1.3971 1.3828 1.3887 1.4566 1.2941 1.3962 1.5149 1.0936 1.0935 1.0938 1.093 1.0938 1.4536 1.3554 1.1026 1.4153 1.0806 1.3755 1.0809 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 8 8 10 11 11 12 6 4 4 5 6 6 6 11 11 19 2 2 7 1 1 6 7 7 7 21 21 22 3 3 15 8 8 14 14 14 18 3 3 9 16 16 17 3 6 6 6 7 7 7 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 17 10 12 12 12 13 13 15 5 17 17 11 19 20 19 20 20 7 10 10 6 7 7 21 22 23 22 23 23 15 16 16 14 24 24 18 25 25 9 18 18 17 26 26 105.4774 121.5968 124.7022 113.7009 110.5924 124.7041 124.7035 113.6444 120.6437 119.6875 119.6688 100.4015 111.7344 111.7286 108.7483 108.7474 114.4678 127.7279 123.1931 109.079 126.2758 127.498 106.2261 109.1078 110.4624 109.0995 109.5841 108.9862 109.576 116.8079 112.6794 130.5127 121.973 126.3487 111.6783 105.1519 127.573 127.2751 115.5118 110.5621 133.926 106.1292 127.2442 126.6266 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 14 14 10 12 8 8 8 12 12 12 8 8 10 10 12 12 13 13 11 11 13 13 11 11 11 12 12 12 6 6 4 4 5 5 6 6 19 19 20 20 3 3 16 16 3 3 15 15 14 14 25 25 3 3 9 9 3 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 9 9 9 9 10 10 10 10 10 10 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 14 14 17 17 8 8 10 10 10 10 10 10 12 12 12 12 11 11 11 11 12 12 12 12 13 13 13 13 13 13 15 15 17 17 17 17 11 11 11 11 11 11 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 15 16 9 18 15 15 11 19 20 11 19 20 1 7 1 7 2 10 2 10 1 6 1 6 21 22 23 21 22 23 14 24 3 18 3 18 2 7 2 7 2 7 8 24 8 24 18 25 18 25 17 26 17 26 16 26 16 26 -179.9959 0.0031 -179.9647 0.003 -0.1163 -179.9993 -179.9262 64.9253 -64.781 -0.0313 -115.1797 115.114 -0.036 179.9081 -179.9272 0.0169 -179.9628 -0.0277 0.0338 179.9689 179.9509 0.0077 -0.0457 -179.9889 120.5444 0.0209 -120.4872 -59.4595 -179.9829 59.5089 -179.991 -0.0108 179.957 -0.001 -0.0872 179.9548 179.9733 0.0346 -62.6466 117.4147 62.6 -117.3387 -179.985 0.0323 0.0162 -179.9665 -0.0077 179.9984 179.9911 -0.0028 0.0091 179.9928 -179.997 -0.0133 -0.0077 -179.9915 179.9519 -0.032 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 139 156 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 26 26 26 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= 8256 NPrTT= 42596 LenC2= 6769 LenP2D= 22072. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 1.38D-03 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 139 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00943 0.00986 0.01271 0.01380 0.01475 0.01505 0.01743 0.01792 0.01837 0.02017 0.02025 0.02027 0.02080 0.02142 0.02259 0.02319 0.02499 0.03093 0.05434 0.07066 0.07580 0.07778 0.08522 0.09576 0.10024 0.13880 0.15897 0.16000 0.16001 0.16041 0.16173 0.17298 0.21817 0.23247 0.23922 0.24452 0.24809 0.25000 0.25000 0.25000 0.25001 0.25004 0.25080 0.27574 0.30028 0.32917 0.34108 0.34377 0.34386 0.34407 0.34538 0.35145 0.35885 0.35954 0.37336 0.37627 0.38381 0.39531 0.40827 0.42507 0.44271 0.44642 0.46362 0.46713 0.47940 0.50338 0.51263 0.61533 0.76115 0.76800 0.77346 0.92868 RFO step: Lambda=-1.01051823D-06. 1 2 3 0.00180931 0.00000249 0.00000000 0.00000214 0.00000171 0.00000171 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 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 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 3.17688 2.36440 2.66827 2.64390 2.45768 2.44406 2.57483 2.80055 2.67585 2.66318 2.67427 2.77230 2.50461 2.70704 2.89849 2.09019 2.09020 2.08340 2.08067 2.08341 2.72337 2.65441 2.08285 2.69919 2.05458 2.63537 2.05365 1.84235 2.22146 2.10060 1.96113 1.98054 2.15309 2.14955 2.07435 2.18651 2.02232 2.07435 1.78999 1.95551 1.95544 1.93077 1.93100 1.89973 2.20697 2.22224 1.85397 2.24093 2.20310 1.83915 1.92249 1.87658 1.92261 1.92476 1.89290 1.92474 2.01828 1.91490 2.35001 2.06044 2.19142 2.03133 1.87086 2.17923 2.23309 2.05941 1.93873 2.28504 1.85794 2.23741 2.18784 3.14158 0.00000 -3.14159 0.00006 -0.00027 -3.14141 -3.14146 1.07079 -1.07030 -0.00030 -2.07122 2.07087 0.00053 3.14068 -3.14067 -0.00052 -3.14036 -0.00144 0.00136 3.14028 3.14144 0.00125 -0.00028 -3.14047 2.09812 0.00024 -2.09769 -1.04333 -3.14121 1.04404 -3.14145 0.00004 3.14135 -0.00031 0.00017 -3.14149 3.13989 0.00100 -1.05504 2.08926 1.05162 -2.08727 3.14157 0.00007 -0.00004 -3.14154 -0.00006 3.14157 3.14155 0.00000 0.00009 -3.14157 -3.14154 -0.00002 -0.00009 3.14157 3.14156 0.00004 0.00010 0.00006 0.00021 -0.00025 -0.00003 0.00001 0.00006 -0.00001 0.00002 0.00007 -0.00003 -0.00006 -0.00030 0.00012 0.00013 0.00000 -0.00001 0.00002 0.00003 0.00001 0.00009 -0.00005 0.00006 0.00018 0.00001 0.00008 0.00000 0.00008 0.00004 -0.00006 0.00002 0.00003 0.00001 -0.00004 0.00006 0.00005 -0.00002 -0.00003 0.00000 0.00000 0.00003 -0.00001 -0.00006 0.00003 0.00004 0.00001 -0.00006 -0.00001 0.00000 0.00000 0.00003 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00011 -0.00008 0.00019 0.00005 0.00006 -0.00011 0.00002 0.00005 -0.00006 0.00003 0.00004 -0.00007 -0.00005 0.00000 0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00005 0.00001 0.00002 -0.00004 -0.00003 0.00003 -0.00004 0.00002 -0.00003 0.00006 -0.00004 0.00005 0.00001 -0.00005 0.00001 -0.00004 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00002 -0.00002 -0.00002 0.00005 -0.00004 0.00005 -0.00004 0.00004 -0.00005 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 -0.00013 -0.00010 -0.00027 0.00011 -0.00004 -0.00004 -0.00003 -0.00005 -0.00012 -0.00012 -0.00004 -0.00007 0.00013 -0.00008 -0.00019 -0.00003 -0.00003 -0.00004 -0.00007 -0.00005 -0.00003 -0.00007 -0.00014 -0.00020 -0.00005 -0.00019 -0.00003 0.00002 -0.00006 0.00000 0.00006 -0.00002 -0.00003 0.00006 0.00008 -0.00014 0.00014 -0.00003 -0.00006 -0.00005 -0.00003 0.00012 0.00006 -0.00003 -0.00002 -0.00006 0.00008 -0.00002 0.00006 -0.00005 -0.00012 0.00002 -0.00015 0.00008 0.00009 0.00008 0.00026 0.00003 -0.00030 0.00002 -0.00009 0.00007 -0.00004 -0.00003 0.00007 0.00000 -0.00013 0.00013 0.00012 -0.00003 -0.00008 0.00001 0.00000 -0.00002 -0.00003 0.00005 -0.00005 0.00000 -0.00008 0.00002 0.00010 0.00001 0.00012 -0.00024 0.00027 -0.00032 0.00018 -0.00041 0.00049 -0.00045 0.00045 0.00006 -0.00043 0.00010 -0.00038 0.00006 0.00002 0.00000 0.00002 -0.00002 -0.00004 -0.00005 -0.00001 -0.00013 -0.00011 0.00009 0.00011 0.00057 -0.00034 0.00053 -0.00037 0.00061 -0.00030 0.00002 -0.00001 0.00004 0.00000 0.00003 0.00001 0.00001 -0.00001 -0.00005 -0.00001 -0.00003 0.00001 0.00005 0.00001 0.00003 -0.00001 0.00036 0.00019 0.00124 -0.00075 0.00005 -0.00003 0.00013 -0.00002 0.00022 0.00032 -0.00005 -0.00002 -0.00041 0.00027 0.00042 0.00006 0.00003 0.00010 0.00015 0.00009 0.00011 -0.00009 0.00032 0.00059 0.00011 0.00036 0.00003 0.00004 0.00008 -0.00005 -0.00003 0.00008 0.00008 -0.00016 -0.00022 0.00028 -0.00026 -0.00002 0.00009 0.00011 0.00025 -0.00017 -0.00056 0.00024 0.00011 0.00010 -0.00020 -0.00003 -0.00003 0.00006 0.00034 -0.00008 0.00017 -0.00016 -0.00011 -0.00016 -0.00105 -0.00037 0.00142 0.00023 0.00037 -0.00059 0.00029 0.00006 -0.00035 0.00010 0.00041 -0.00051 -0.00037 0.00010 0.00028 0.00002 0.00000 -0.00003 -0.00006 0.00036 -0.00033 -0.00008 0.00002 -0.00057 0.00057 0.00067 0.00008 -0.00094 0.00143 -0.00153 0.00083 -0.00217 0.00248 -0.00240 0.00226 0.00019 -0.00211 0.00041 -0.00188 0.00001 0.00005 0.00020 -0.00024 -0.00020 -0.00005 -0.00022 -0.00007 0.00024 0.00028 -0.00018 -0.00014 0.00295 -0.00176 0.00305 -0.00165 0.00287 -0.00184 0.00007 -0.00006 0.00009 -0.00005 0.00005 0.00002 0.00004 0.00000 -0.00008 -0.00002 -0.00005 0.00002 0.00009 0.00003 0.00005 -0.00001 0.00023 0.00009 0.00097 -0.00064 0.00001 -0.00007 0.00009 -0.00007 0.00010 0.00020 -0.00008 -0.00009 -0.00028 0.00019 0.00023 0.00003 0.00000 0.00006 0.00008 0.00005 0.00008 -0.00017 0.00018 0.00039 0.00006 0.00017 0.00000 0.00006 0.00003 -0.00005 0.00003 0.00006 0.00004 -0.00010 -0.00013 0.00014 -0.00011 -0.00003 0.00003 0.00006 0.00022 -0.00005 -0.00050 0.00021 0.00009 0.00003 -0.00012 -0.00004 0.00004 0.00001 0.00022 -0.00006 0.00002 -0.00007 -0.00002 -0.00008 -0.00079 -0.00034 0.00113 0.00025 0.00027 -0.00052 0.00025 0.00003 -0.00028 0.00010 0.00029 -0.00038 -0.00026 0.00007 0.00019 0.00003 0.00000 -0.00004 -0.00009 0.00041 -0.00039 -0.00007 -0.00006 -0.00055 0.00067 0.00068 0.00020 -0.00117 0.00170 -0.00185 0.00102 -0.00258 0.00297 -0.00285 0.00270 0.00025 -0.00254 0.00052 -0.00227 0.00008 0.00008 0.00020 -0.00022 -0.00022 -0.00009 -0.00027 -0.00009 0.00011 0.00017 -0.00009 -0.00003 0.00352 -0.00210 0.00359 -0.00203 0.00348 -0.00213 0.00009 -0.00008 0.00012 -0.00004 0.00008 0.00003 0.00005 -0.00001 -0.00013 -0.00003 -0.00007 0.00003 0.00014 0.00004 0.00008 -0.00002 3.17711 2.36449 2.66925 2.64326 2.45769 2.44399 2.57492 2.80049 2.67595 2.66338 2.67419 2.77221 2.50433 2.70723 2.89871 2.09022 2.09020 2.08346 2.08076 2.08346 2.72345 2.65425 2.08303 2.69958 2.05464 2.63555 2.05365 1.84241 2.22149 2.10054 1.96115 1.98060 2.15313 2.14945 2.07422 2.18665 2.02221 2.07432 1.79002 1.95558 1.95566 1.93072 1.93050 1.89994 2.20707 2.22227 1.85384 2.24089 2.20313 1.83916 1.92271 1.87652 1.92263 1.92469 1.89288 1.92466 2.01749 1.91456 2.35114 2.06069 2.19169 2.03081 1.87111 2.17925 2.23282 2.05950 1.93902 2.28466 1.85768 2.23747 2.18803 -3.14158 0.00000 3.14156 -0.00003 0.00013 3.14139 -3.14153 1.07073 -1.07084 0.00037 -2.07055 2.07107 -0.00064 -3.14081 3.14066 0.00049 3.14024 0.00153 -0.00149 -3.14021 -3.14150 -0.00129 0.00024 3.14045 2.09820 0.00032 -2.09749 -1.04355 -3.14143 1.04395 3.14147 -0.00005 3.14146 -0.00014 0.00008 -3.14152 -3.13978 -0.00110 -1.05145 2.08723 1.05510 -2.08941 -3.14152 0.00000 0.00008 -3.14158 0.00002 -3.14159 -3.14158 -0.00001 -0.00004 3.14158 3.14157 0.00001 0.00004 -3.14158 -3.14154 0.00002 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000304 0.000061 0.005322 0.001809 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.718071e-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 R23 R24 R25 R26 R27 1 2 3 3 4 5 6 6 6 7 7 7 8 9 10 10 10 13 13 13 14 14 15 16 16 17 18 12 11 14 17 9 9 8 10 12 11 12 13 15 17 11 19 20 21 22 23 15 16 24 18 25 18 26 1.6811 1.2512 1.412 1.3991 1.3005 1.2933 1.3625 1.482 1.416 1.4093 1.4152 1.467 1.3254 1.4325 1.5338 1.1061 1.1061 1.1025 1.101 1.1025 1.4411 1.4047 1.1022 1.4283 1.0872 1.3946 1.0867 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-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 14 8 8 10 11 11 12 6 4 4 5 6 6 6 11 11 19 2 2 7 1 1 6 7 7 7 21 21 22 3 3 15 8 8 14 14 14 18 3 3 9 16 16 17 3 6 6 6 7 7 7 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 17 10 12 12 12 13 13 15 5 17 17 11 19 20 19 20 20 7 10 10 6 7 7 21 22 23 22 23 23 15 16 16 14 24 24 18 25 25 9 18 18 17 26 26 105.5586 127.2805 120.3553 112.3642 113.4768 123.3629 123.1603 118.8514 125.2777 115.8705 118.8517 102.5587 112.0427 112.0382 110.625 110.6383 108.8464 126.4503 127.3251 106.2244 128.396 126.2281 105.3758 110.1504 107.52 110.1575 110.2807 108.4553 110.2794 115.6386 109.7155 134.6458 118.0547 125.5589 116.3865 107.1927 124.8605 127.9469 117.9954 111.0813 130.9234 106.4519 128.1939 125.3542 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 17 17 14 14 10 12 8 8 8 12 12 12 8 8 10 10 12 12 13 13 11 11 13 13 11 11 11 12 12 12 6 6 4 4 5 5 6 6 19 19 20 20 3 3 16 16 3 3 15 15 14 14 25 25 3 3 9 3 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 9 9 9 9 10 10 10 10 10 10 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 14 14 17 17 8 8 10 10 10 10 10 10 12 12 12 12 11 11 11 11 12 12 12 12 13 13 13 13 13 13 15 15 17 17 17 17 11 11 11 11 11 11 15 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 260.1856999999999 AuxInfo=1/0/N:13,16,18,15,10,14,11,17,12,8,7,6,9,2,4,5,3,1/E:(15,16)/CRV:2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.2,14.1,15.1,16.1,18.1/rA:26S1O1OO1O1NNN2NCC3C3CC3C3C3C3C3HHHHHHHH/rB:;;;;;;s6;s4s5;s6;s2s7s10;s1s6s7;s7;s3;s8s14;s14;s3s9;s16s17;s10;s10;s13;s13;s13;s15;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.039446 0.000000 6.708000 7.006326 0.000000 9.805301 10.470988 3.494649 0.000000 9.311547 8.962059 2.610976 2.199575 0.000000 2.740421 3.449954 4.586706 8.005473 7.063135 0.000000 2.747557 2.341815 6.748358 10.205864 9.125831 2.228144 0.000000 3.161045 4.712457 3.580325 6.857326 6.166192 1.344781 3.529130 0.000000 8.888737 9.238987 2.330073 1.265810 1.265869 6.908616 9.078402 5.836785 0.000000 3.981627 2.413658 4.708451 8.202089 6.899796 1.433616 2.361492 2.425674 7.005555 0.000000 3.903256 1.224566 6.221522 9.715810 8.391634 2.265932 1.382815 3.572383 8.520393 1.514917 0.000000 1.671639 3.466050 5.920962 9.276507 8.437441 1.397100 1.388694 2.428901 8.223273 2.370091 2.278477 0.000000 3.238110 2.970257 8.196591 11.641992 10.582161 3.639997 1.456572 4.886284 10.526022 3.773834 2.515406 2.520572 0.000000 5.443912 6.461165 1.344923 4.454187 3.933755 3.585017 5.809152 2.404107 3.451278 4.056942 5.513172 4.823268 7.222805 0.000000 4.448936 5.026927 2.384341 5.802925 4.918390 2.208858 4.404316 1.294103 4.700450 2.615162 4.059784 3.538224 5.839438 1.453580 0.000000 5.600411 7.533515 2.247619 4.298652 4.464414 4.351811 6.548257 3.020094 3.617547 5.124094 6.488311 5.378098 7.881922 1.355434 2.551448 0.000000 7.541344 8.333162 1.358672 2.302624 2.302455 5.711474 7.921811 4.555499 1.396156 5.997051 7.500487 6.973935 9.350869 2.151761 3.518413 2.230891 0.000000 7.015296 8.659815 2.247422 2.979318 3.637750 5.649176 7.870352 4.350703 2.550673 6.251647 7.688403 6.750970 9.236033 2.200713 3.637832 1.415309 1.375540 0.000000 4.627113 2.753675 4.507374 7.940687 6.540733 2.100547 3.066187 2.797382 6.728876 1.093586 2.134446 3.087880 4.407730 4.024546 2.695017 5.167148 5.811454 6.185732 0.000000 4.625934 2.753347 4.507139 7.939816 6.541000 2.100420 3.065602 2.796310 6.728378 1.093511 2.134380 3.087328 4.406929 4.023816 2.694673 5.165900 5.810881 6.184685 1.839101 0.000000 3.171112 3.712474 8.567034 11.961201 10.997743 4.033654 2.088294 5.179211 10.879598 4.342422 3.213191 2.821287 1.093773 7.535441 6.206736 8.096363 9.668754 9.469060 4.808727 5.137045 0.000000 4.313324 2.594242 8.731585 12.216593 10.995274 4.313409 2.104605 5.630718 11.054835 4.095552 2.628385 3.406379 1.092995 7.870734 6.440664 8.650729 9.953627 9.962581 4.644384 4.643812 1.786731 0.000000 3.171081 3.711626 8.566225 11.959911 10.996947 4.033559 2.088225 5.178583 10.878520 4.341860 3.212817 2.821490 1.093821 7.534615 6.206152 8.095367 9.667800 9.468024 5.137310 4.806994 1.780800 1.786681 0.000000 5.113875 4.534614 2.473673 5.956384 4.675365 2.510580 4.454800 2.140481 4.748967 2.258979 3.772802 3.906293 5.909935 2.124272 1.102551 3.426128 3.800702 4.273388 2.145737 2.147142 6.371229 6.337845 6.370984 0.000000 4.994075 7.669021 3.288609 5.218700 5.539894 4.293570 6.368857 2.966348 4.649309 5.318386 6.538708 5.082850 7.600448 2.188897 2.969071 1.080634 3.281760 2.241304 5.475692 5.474126 7.734854 8.463286 7.733816 4.003598 0.000000 7.700345 9.691357 3.288750 2.959034 4.219418 6.588577 8.789459 5.260901 2.992151 7.278481 8.689296 7.608271 10.118420 3.252433 4.664653 2.241252 2.198765 1.080912 7.228033 7.226789 10.307173 10.891614 10.306034 5.346763 2.723969 0.000000 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3.711415 1.428350 1.394580 0.000000 4.728667 2.870383 4.948901 8.497082 7.178634 2.156404 3.108108 2.927837 7.304490 1.106080 2.184306 3.160326 4.463840 4.347641 2.974027 5.513750 6.277325 6.595356 0.000000 4.728035 2.869527 4.948740 8.496850 7.178473 2.156354 3.107466 2.927605 7.304334 1.106087 2.184480 3.160154 4.462642 4.347432 2.973815 5.513511 6.277142 6.595155 1.799236 0.000000 3.150083 3.721366 8.730883 12.057687 11.367114 4.075643 2.117080 5.190986 11.094402 4.366221 3.249144 2.847719 1.102488 7.539579 6.338546 8.015250 9.764538 9.425571 4.888490 5.206041 0.000000 4.292515 2.506154 8.982658 12.476552 11.504314 4.315235 2.082554 5.631404 11.405936 4.052275 2.576660 3.407614 1.101046 7.942009 6.591219 8.653335 10.159753 10.025867 4.651216 4.650117 1.808120 0.000000 3.150514 3.720516 8.729561 12.056247 11.365532 4.075206 2.117172 5.190277 11.092968 4.365470 3.249087 2.848097 1.102492 7.538469 6.337486 8.014304 9.763240 9.424489 5.206406 4.886157 1.789002 1.808109 0.000000 5.206192 5.028905 2.557943 6.139376 4.900726 2.640562 4.699897 2.161143 4.942941 2.612737 4.145403 4.053124 6.166243 2.168781 1.102196 3.530187 3.919655 4.391263 2.479163 2.479073 6.614866 6.608235 6.613665 0.000000 4.690085 7.874372 3.346123 5.181259 5.638758 4.306791 6.286527 2.991752 4.709748 5.523053 6.659869 4.927079 7.432893 2.213811 3.041741 1.087235 3.320674 2.265431 5.741282 5.741019 7.527720 8.332899 7.527015 4.091025 0.000000 7.455745 10.105672 3.344826 2.816903 4.227156 6.683488 8.835964 5.322753 2.968242 7.624184 8.970321 7.548444 10.081867 3.339180 4.751737 2.267329 2.209014 1.086743 7.637434 7.637230 10.214968 10.914368 10.213949 5.471970 2.768886 0.000000 1.0078033 0.1328427 0.1175486 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= 191 194 194 194 194 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 8256 NPrTT= 42596 LenC2= 6706 LenP2D= 21726. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 1.76D-03 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 191 191 191 191 191 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1264.00726662580 -1264.00930770284 -0.002041077040 -1263.88120396022 0.128103742624 -1263.88866013762 -0.007456177401 -1264.33454783198 -0.445887694360 -1263.77528874272 0.559259089266 -1264.29372951375 -0.518440771031 -1264.31776762314 -0.024038109392 -1264.43071466698 -0.112947043843 -1264.43319137822 -0.002476711236 -1264.43369754855 -0.000506170335 -1264.43376023814 -0.000062689591 -1264.43376366233 -0.000003424190 -1264.43371351769 0.000050144647 -1264.43370999464 0.000003523045 -1264.43371400331 -0.000004008666 -1264.43371383677 0.000000166533 -1264.43371413860 -0.000000301825 -1264.43371415207 -0.000000013470 -1264.43371415277 -0.000000000697 -1264.43371415302 -0.000000000252 -1264.43371415303 -0.000000000008 -1264.43371415 22 1.261150413743e+03 -5.659227637715e+03 1.789757856407e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223078271. IVT= 146306 IEndB= 146306 NGot= 2818572288 MDV= 2599801478 LenX= 2599801478 LenY= 2599759421 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.88262186e+00 -6.78368143e-01 -1.53329697e-04 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 16 8 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.004134766 -0.009007368 -0.000029226 -0.027995695 0.035516515 -0.000003643 -0.000452767 0.037936899 -0.000025039 0.030873934 -0.035079295 0.000092454 -0.017501465 0.039400494 -0.000025312 -0.001605478 -0.005462946 0.000020820 -0.005617075 0.001730301 -0.000075790 -0.007026082 -0.027304488 -0.000041240 0.012323952 0.009490602 -0.000108134 -0.023198349 0.001681088 -0.000131503 0.011557732 0.006920709 0.000097721 0.007826644 -0.024231871 0.000086296 0.000210653 -0.004918947 0.000035193 -0.076877067 0.002984531 -0.000004431 0.048920288 0.022092154 -0.000014752 0.016328295 -0.035762308 0.000003175 0.013803486 -0.006723493 0.000038115 0.015701893 -0.019520360 0.000045763 0.006023327 0.008251107 -0.001798542 0.006054715 0.008262483 0.001856876 -0.002993951 -0.004059295 -0.003866033 0.001919895 0.006569851 -0.000007198 -0.002990132 -0.004050393 0.003846237 -0.001857211 -0.001427732 0.000010959 -0.003531125 -0.001801486 -0.000002242 0.004236348 -0.001486752 -0.000000524 0.076877067 0.016686462 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1264.46158662068 -1264.46200722860 -0.000420607922 -1264.46199703920 0.000010189408 -1264.46201308463 -0.000016045434 -1264.46201231862 0.000000766012 -1264.46201253331 -0.000000214692 -1264.46218853377 -0.000176000462 -1264.46218779344 0.000000740332 -1264.46218853230 -0.000000738861 -1264.46218814941 0.000000382888 -1264.46218907830 -0.000000928887 -1264.46218911297 -0.000000034666 -1264.46218911337 -0.000000000405 -1264.46218911346 -0.000000000092 -1264.46218911347 -0.000000000010 -1264.46218911349 -0.000000000022 -1264.46218911 16 1.259795780502e+03 -5.604892292631e+03 1.763646995333e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223078271. IVT= 146306 IEndB= 146306 NGot= 2818572288 MDV= 2599801478 LenX= 2599801478 LenY= 2599759421 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.073066 -18.880402 -18.803819 -18.801927 -18.793800 -14.221572 -14.127031 -14.097830 -14.090214 -10.057936 -10.046281 -10.035111 -10.017339 -10.000689 -9.991054 -9.963542 -9.957876 -9.954191 -7.674887 -5.698461 -5.692197 -5.684721 -1.116343 -1.071604 -1.024766 -0.997508 -0.956699 -0.934386 -0.838347 -0.789155 -0.776955 -0.762177 -0.721458 -0.681974 -0.670615 -0.621462 -0.602856 -0.581161 -0.547572 -0.538374 -0.520484 -0.502865 -0.501436 -0.486363 -0.485509 -0.468515 -0.446487 -0.443555 -0.438869 -0.432914 -0.412216 -0.411308 -0.404887 -0.403804 -0.387379 -0.372297 -0.369054 -0.368467 -0.341466 -0.299244 -0.284244 -0.283163 -0.268137 -0.261640 -0.260761 -0.246591 -0.242485 -0.224743 -0.210522 -0.152690 -0.119049 -0.092304 -0.045772 -0.029206 0.009707 0.019465 0.027123 0.040486 0.050984 0.059760 0.069145 0.077191 0.092484 0.098238 0.100755 0.110463 0.112991 0.131473 0.138569 0.143286 0.148669 0.153461 0.167049 0.170403 0.189374 0.193808 0.198904 0.209114 0.222131 0.228324 0.239686 0.245350 0.254628 0.264313 0.276134 0.280793 0.291192 0.294125 0.307442 0.308969 0.319886 0.325258 0.326761 0.333481 0.336385 0.363231 0.372397 0.375913 0.384723 0.384828 0.393385 0.415157 0.422586 0.423325 0.440416 0.467616 0.480494 0.501959 0.503245 0.522473 0.532105 0.537579 0.543268 0.555050 0.563539 0.568658 0.583269 0.608163 0.618019 0.631401 0.641689 0.652232 0.675032 0.710969 0.714416 0.730027 0.743220 0.751946 0.763732 0.767136 0.782527 0.802035 0.810325 0.815096 0.854393 0.862939 0.876338 0.880460 0.892168 0.908521 0.925618 0.944846 0.971284 1.007356 1.039181 1.050949 1.070575 1.084200 1.120406 1.146169 1.185447 1.213404 1.256457 1.297622 1.325266 1.344740 1.394595 1.511981 1.558411 1.646252 1.704603 1.730228 5.105302 5.161153 5.177153 7.376151 22.263269 22.355251 22.379566 22.398929 22.511019 22.515576 22.536722 22.623376 22.682359 31.327766 31.366152 31.437294 31.502427 41.446100 41.469835 41.503860 41.543052 191.615186 121.096096 29.115330 29.116997 29.117251 29.117103 22.046904 22.045751 22.044560 22.046559 15.956291 15.958901 15.954947 15.955141 15.955258 15.953741 15.954865 15.957224 15.954648 18.391422 17.449942 17.462386 17.471094 2.450040 2.521119 2.042554 2.425831 2.804049 2.115432 1.973482 1.954937 1.845559 1.861991 1.903336 1.699144 2.120815 2.021730 1.745796 1.838164 1.724831 1.616360 1.935918 1.086532 1.956256 1.603111 1.635622 1.849312 2.407289 1.715453 1.262921 1.515608 1.657554 1.955541 1.498157 1.827454 1.301437 2.299340 1.416866 2.094022 1.525494 1.609157 1.989045 1.646444 2.460877 2.370966 2.341466 1.854477 2.570564 1.783174 1.940253 2.357516 2.030152 2.071771 2.207314 2.118812 1.775955 2.643222 2.152741 1.566934 2.395973 1.805204 3.034107 1.631934 1.672100 1.883598 1.827167 1.807006 1.557953 2.001635 1.217656 1.748700 2.166678 1.306676 1.917087 1.624480 1.353022 2.027519 2.122117 1.969806 1.253333 1.888658 1.220758 1.696829 1.853998 2.414019 1.331322 1.827231 2.383249 1.935746 2.162746 1.357064 1.878731 1.350938 2.258178 1.444093 2.289330 2.328405 1.866490 2.427617 2.114003 1.455015 1.877760 2.476482 2.177219 1.509179 2.653784 3.195697 3.115396 2.069709 2.567132 2.557370 2.321578 2.049480 2.399334 2.280356 2.849066 2.686379 2.707068 2.281432 2.587130 2.321069 2.342199 2.454518 2.353577 2.659895 2.480775 2.301819 2.427365 2.568480 2.528343 2.533076 2.880233 2.588399 2.689435 2.686290 2.829758 2.728262 2.904334 2.918989 2.510212 2.740516 2.771446 2.874874 2.832275 2.780612 2.537957 2.562537 2.708011 3.046243 2.814189 2.607281 3.112222 2.867822 3.156805 3.643171 3.507828 3.348403 3.680358 4.005400 4.930769 5.109200 5.410338 5.345646 13.854359 13.840782 13.925242 29.728395 57.407866 57.392606 57.406725 57.409174 57.402727 57.392938 57.388444 57.392395 57.386149 80.066938 80.095086 80.075802 80.044258 105.851762 105.843174 105.844098 105.839138 495.139685 1.259795780502D+03 PT1517.600S Tue Aug 8 13:51:31 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 23 24 25 26 S O O O O N N N N C C C C C C C C C H H H H H H H H 0.148472 -0.174703 -0.176498 -0.207802 -0.201322 -0.106775 -0.072008 0.112096 0.059379 -0.514910 0.122022 -0.208339 -0.620680 0.367046 -0.369504 -0.317842 0.252635 -0.327508 0.294474 0.294613 0.263510 0.267448 0.263492 0.253745 0.301447 0.297514 0.00000 -14.22157 -14.12703 -14.09783 -14.09021 -10.05794 -10.04628 -10.03511 -10.01734 -10.00069 -9.99105 -9.96354 -9.95788 -9.95419 -7.67489 -5.69846 -5.69220 -5.68472 -1.11634 -1.07160 -1.02477 -0.99751 -0.95670 -0.93439 -0.83835 -0.78916 -0.77695 -0.76218 -0.72146 -0.68197 -0.67062 -0.62146 -0.60286 -0.58116 -0.54757 -0.53837 -0.52048 -0.50286 -0.50144 -0.48636 -0.48551 -0.46851 -0.44649 -0.44356 -0.43887 -0.43291 -0.41222 -0.41131 -0.40489 -0.40380 -0.38738 -0.37230 -0.36905 -0.36847 -0.34147 -0.29924 -0.28424 -0.28316 -0.26814 -0.26164 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0.50388 0.19968 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 S O O O O N N N N C C C C C C C C C H H H H H H H H 0.147113 -0.191364 -0.220865 -0.214281 -0.198921 -0.145419 -0.114329 0.071137 0.050541 -0.468307 0.167095 -0.161551 -0.612176 0.355510 -0.332648 -0.306855 0.274023 -0.299972 0.284764 0.284858 0.261735 0.263384 0.261721 0.251554 0.296811 0.296443 0.00000 -1.99578583e+00 -4.39364097e-01 -4.83629050e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.0728 -1.1168 -0.0012 5.1943 -143.0769 -119.7774 -108.4959 -9.0530 -0.0094 -0.0070 -19.2935 4.0060 15.2875 -9.0530 -0.0094 -0.0070 -220.0365 29.5695 -0.0137 78.1295 -89.1052 -0.0144 27.9898 25.2401 -0.0063 0.0151 -10544.3745 -1371.6425 -119.7977 27.3815 -0.6516 -81.2693 0.0816 -0.1208 0.1051 -2059.9696 -1508.9394 -241.1218 -0.0425 -0.0227 -13.6891 0 -1264.4621891 3.453E-9 1.252E-4 -14.3442466,2.978353,11.3658936,-6.7306724,-0.0069636,-0.0052173 C01 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-0.000018775 -0.000008633 0.000000439 260.1856999999999 AuxInfo=1/0/N:13,16,18,15,10,14,11,17,12,8,7,6,9,2,4,5,3,1/E:(15,16)/CRV:2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.2,14.1,15.1,16.1,18.1/rA:26S1O1OO1O1NNN2NCC3C3CC3C3C3C3C3HHHHHHHH/rB:;;;;;;s6;s4s5;s6;s2s7s10;s1s6s7;s7;s3;s8s14;s14;s3s9;s16s17;s10;s10;s13;s13;s13;s15;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2100 CBGUSER 000113861 EM64L-G09RevD.01 8-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C9H8N4O4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 260.1856999999999 0 1 AuxInfo=1/0/N:13,16,18,15,10,14,11,17,12,8,7,6,9,2,4,5,3,1/E:(15,16)/CRV:2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.2,14.1,15.1,16.1,18.1/rA:26S1O1OO1O1NNN2NCC3C3CC3C3C3C3C3HHHHHHHH/rB:;;;;;;s6;s4s5;s6;s2s7s10;s1s6s7;s7;s3;s8s14;s14;s3s9;s16s17;s10;s10;s13;s13;s13;s15;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30459.inp" -scrdir="/scratch/" chk=000113861-Freq.chk nprocshared=8 mem=21GB #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 000113861 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 32 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 2 2 0 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 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| 0.000366 0.000125 0.008155 0.003054 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.747818e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1316.9872709889 204 476 204 69 69 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 26 26 26 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 0 260.1856999999999 AuxInfo=1/0/N:13,16,18,15,10,14,11,17,12,8,7,6,9,2,4,5,3,1/E:(15,16)/CRV:2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.2,14.1,15.1,16.1,18.1/rA:26S1O1OO1O1NNN2NCC3C3CC3C3C3C3C3HHHHHHHH/rB:;;;;;;s6;s4s5;s6;s2s7s10;s1s6s7;s7;s3;s8s14;s14;s3s9;s16s17;s10;s10;s13;s13;s13;s15;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.112128 0.000000 6.665765 7.576881 0.000000 9.626145 11.160654 3.583991 0.000000 9.379582 9.831311 2.715270 2.303704 0.000000 2.790747 3.577356 4.729019 8.168545 7.355652 0.000000 2.764231 2.376301 6.965062 10.419988 9.549154 2.251752 0.000000 3.151907 4.889650 3.622764 6.916549 6.325219 1.362540 3.549976 0.000000 8.840777 9.971427 2.427152 1.300547 1.293340 7.131572 9.377259 5.951981 0.000000 4.046051 2.499054 5.118364 8.694677 7.504002 1.481988 2.355121 2.549317 7.534354 0.000000 3.979658 1.251185 6.630996 10.195647 9.037560 2.353168 1.409295 3.692806 9.053432 1.533813 0.000000 1.681132 3.562218 6.006136 9.320250 8.681708 1.415999 1.415164 2.410728 8.360783 2.407960 2.361745 0.000000 3.213713 2.967521 8.396333 11.806457 11.003561 3.667409 1.467040 4.894823 10.795973 3.778001 2.532254 2.534972 0.000000 5.295256 6.839233 1.411989 4.549961 4.097146 3.627177 5.875521 2.372807 3.590957 4.340934 5.765633 4.782998 7.256645 0.000000 4.477126 5.398329 2.414868 5.892409 5.067562 2.314299 4.555585 1.325383 4.821771 2.899814 4.337984 3.614314 5.981706 1.441148 0.000000 5.381393 7.875586 2.303246 4.272635 4.558262 4.418038 6.572913 3.056322 3.675219 5.416861 6.719606 5.306305 7.841134 1.404655 2.625838 0.000000 7.424843 8.900064 1.399091 2.317180 2.347941 5.851478 8.103037 4.610473 1.432503 6.415853 7.900976 7.019335 9.493737 2.238510 3.580384 2.261265 0.000000 6.803219 9.095791 2.303461 2.915829 3.688154 5.744381 7.943326 4.397875 2.571800 6.603164 7.986967 6.710341 9.242339 2.280204 3.711416 1.428350 1.394580 0.000000 4.728668 2.870382 4.948902 8.497083 7.178634 2.156404 3.108108 2.927837 7.304490 1.106080 2.184306 3.160326 4.463840 4.347641 2.974026 5.513750 6.277325 6.595356 0.000000 4.728035 2.869527 4.948740 8.496851 7.178472 2.156354 3.107466 2.927605 7.304334 1.106087 2.184481 3.160154 4.462642 4.347431 2.973814 5.513511 6.277142 6.595155 1.799236 0.000000 3.150083 3.721366 8.730884 12.057688 11.367115 4.075643 2.117080 5.190987 11.094402 4.366221 3.249144 2.847720 1.102488 7.539579 6.338546 8.015250 9.764539 9.425572 4.888491 5.206041 0.000000 4.292515 2.506154 8.982658 12.476552 11.504314 4.315234 2.082554 5.631405 11.405935 4.052275 2.576660 3.407615 1.101045 7.942009 6.591219 8.653336 10.159754 10.025867 4.651216 4.650117 1.808119 0.000000 3.150514 3.720515 8.729561 12.056247 11.365532 4.075206 2.117171 5.190277 11.092967 4.365469 3.249087 2.848097 1.102493 7.538469 6.337486 8.014304 9.763240 9.424489 5.206406 4.886156 1.789002 1.808110 0.000000 5.206193 5.028904 2.557943 6.139377 4.900726 2.640562 4.699897 2.161143 4.942941 2.612737 4.145403 4.053124 6.166243 2.168781 1.102196 3.530188 3.919656 4.391264 2.479163 2.479072 6.614866 6.608235 6.613664 0.000000 4.690084 7.874371 3.346123 5.181260 5.638758 4.306791 6.286526 2.991751 4.709748 5.523052 6.659869 4.927079 7.432893 2.213811 3.041741 1.087235 3.320675 2.265431 5.741282 5.741019 7.527720 8.332899 7.527015 4.091025 0.000000 7.455745 10.105672 3.344826 2.816902 4.227156 6.683488 8.835965 5.322752 2.968241 7.624185 8.970321 7.548444 10.081867 3.339180 4.751738 2.267329 2.209014 1.086743 7.637434 7.637230 10.214969 10.914368 10.213949 5.471970 2.768886 0.000000 C9H8N4O4S 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 0 260.1856999999999 AuxInfo=1/0/N:13,16,18,15,10,14,11,17,12,8,7,6,9,2,4,5,3,1/E:(15,16)/CRV:2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.2,14.1,15.1,16.1,18.1/rA:26S1O1OO1O1NNN2NCC3C3CC3C3C3C3C3HHHHHHHH/rB:;;;;;;s6;s4s5;s6;s2s7s10;s1s6s7;s7;s3;s8s14;s14;s3s9;s16s17;s10;s10;s13;s13;s13;s15;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0078032 0.1328427 0.1175486 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= 8256 NPrTT= 42596 LenC2= 6706 LenP2D= 21726. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 1.76D-03 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 191 191 191 191 191 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1264.02287562938 -1264.00745019611 0.015425433270 -1263.81456378590 0.192886410202 -1263.66761138890 0.146952397009 -1264.19641883119 -0.528807442298 -1264.15338489106 0.043033940136 -1264.36843709816 -0.215052207107 -1264.44789884555 -0.079461747390 -1264.46032538770 -0.012426542147 -1264.46158685450 -0.001261466794 -1264.46195360441 -0.000366749917 -1264.46199354801 -0.000039943600 -1264.46199684169 -0.000003293673 -1264.46217777663 -0.000180934946 -1264.46217416158 0.000003615053 -1264.46217829466 -0.000004133085 -1264.46217791215 0.000000382512 -1264.46217842488 -0.000000512733 -1264.46217853805 -0.000000113167 -1264.46217854046 -0.000000002407 -1264.46217854063 -0.000000000170 -1264.46217854064 -0.000000000014 -1264.46217854065 -0.000000000005 -1264.46217854 23 1.259795793526e+03 -5.604892217712e+03 1.763646974657e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=223078603. IVT= 146638 IEndB= 146638 NGot= 2818572288 MDV= 2599801146 LenX= 2599801146 LenY= 2599759089 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= 20910 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 2818571820 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=222939990. 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 1.15D-14 1.23D-09 XBig12= 2.26D+03 4.29D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 1.15D-14 1.23D-09 XBig12= 8.91D+02 6.83D+00. 78 vectors produced by pass 2 Test12= 1.15D-14 1.23D-09 XBig12= 3.40D+00 1.79D-01. 78 vectors produced by pass 3 Test12= 1.15D-14 1.23D-09 XBig12= 4.62D-03 9.07D-03. 72 vectors produced by pass 4 Test12= 1.15D-14 1.23D-09 XBig12= 1.58D-06 1.48D-04. 25 vectors produced by pass 5 Test12= 1.15D-14 1.23D-09 XBig12= 1.74D-10 1.76D-06. 2 vectors produced by pass 6 Test12= 1.15D-14 1.23D-09 XBig12= 2.35D-14 2.14D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 411 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 218.14 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 397.717 11.206 189.371 -0.006 0.031 67.325 849.844 52.906 527.170 -0.044 0.106 103.355 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1064.200S Tue Aug 8 13:54:00 2017 -88.07306 -18.88040 -18.80382 -18.80193 -18.79380 -14.22157 -14.12703 -14.09783 -14.09021 -10.05793 -10.04628 -10.03511 -10.01734 -10.00069 -9.99105 -9.96354 -9.95788 -9.95419 -7.67489 -5.69846 -5.69220 -5.68472 -1.11634 -1.07160 -1.02477 -0.99751 -0.95670 -0.93439 -0.83835 -0.78916 -0.77695 -0.76218 -0.72146 -0.68197 -0.67061 -0.62146 -0.60286 -0.58116 -0.54757 -0.53837 -0.52048 -0.50286 -0.50144 -0.48636 -0.48551 -0.46851 -0.44649 -0.44355 -0.43887 -0.43291 -0.41222 -0.41131 -0.40489 -0.40380 -0.38738 -0.37230 -0.36905 -0.36847 -0.34147 -0.29924 -0.28424 -0.28316 -0.26814 -0.26164 -0.26076 -0.24659 -0.24248 -0.22474 -0.21052 -0.15269 -0.11905 -0.09230 -0.04577 -0.02921 0.00971 0.01947 0.02712 0.04049 0.05098 0.05976 0.06914 0.07719 0.09249 0.09824 0.10075 0.11046 0.11299 0.13147 0.13857 0.14329 0.14867 0.15346 0.16705 0.17040 0.18937 0.19381 0.19890 0.20911 0.22213 0.22832 0.23969 0.24535 0.25463 0.26431 0.27613 0.28079 0.29119 0.29413 0.30744 0.30897 0.31988 0.32526 0.32676 0.33347 0.33639 0.36323 0.37240 0.37591 0.38472 0.38483 0.39339 0.41516 0.42259 0.42333 0.44042 0.46762 0.48049 0.50196 0.50325 0.52247 0.53210 0.53758 0.54327 0.55505 0.56354 0.56866 0.58327 0.60816 0.61802 0.63140 0.64169 0.65223 0.67504 0.71097 0.71442 0.73003 0.74322 0.75195 0.76373 0.76713 0.78253 0.80203 0.81032 0.81509 0.85439 0.86293 0.87634 0.88046 0.89217 0.90851 0.92562 0.94485 0.97128 1.00735 1.03918 1.05095 1.07057 1.08420 1.12040 1.14617 1.18544 1.21341 1.25646 1.29762 1.32527 1.34474 1.39459 1.51198 1.55841 1.64626 1.70461 1.73022 5.10530 5.16116 5.17716 7.37615 22.26327 22.35525 22.37957 22.39893 22.51102 22.51557 22.53672 22.62338 22.68236 31.32777 31.36615 31.43729 31.50243 41.44610 41.46983 41.50386 41.54305 191.61519 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 S O O O O N N N N C C C C C C C C C H H H H H H H H 0.147153 -0.191378 -0.220868 -0.214278 -0.198920 -0.145376 -0.114341 0.071129 0.050544 -0.468307 0.167121 -0.161595 -0.612187 0.355528 -0.332667 -0.306871 0.274008 -0.299970 0.284759 0.284854 0.261738 0.263383 0.261724 0.251558 0.296819 0.296442 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 S O O O O N N N N C C C C C C C C C 0.147153 -0.191378 -0.220868 -0.214278 -0.198920 -0.145376 -0.114341 0.071129 0.050544 0.101306 0.167121 -0.161595 0.174658 0.355528 -0.081109 -0.010052 0.274008 -0.003528 0.00000 2.00119827e+00 4.13877731e-01 -4.84009614e-04 3.97717145e+02 1.12059201e+01 1.89370715e+02 -5.64385096e-03 3.07870582e-02 6.73246778e+01 -5.8075 -4.7482 0.0013 0.0016 0.0019 4.9567 31.3820 39.3848 40.9855 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 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 31.3645 39.3842 40.9737 73.4865 102.1109 106.5135 125.4855 131.4037 175.9893 177.7421 204.6587 229.6329 250.1799 266.3330 308.9265 323.0067 375.2580 409.9238 439.6158 483.3595 521.9567 554.8242 562.5917 610.9133 619.2238 622.1598 653.2059 659.4041 680.0815 734.2662 796.0566 827.5719 862.9486 905.9944 914.2825 918.6565 944.9944 984.4752 989.0078 1020.3297 1055.2748 1117.0217 1128.5927 1133.0277 1158.1058 1167.8331 1196.6066 1215.3359 1222.8871 1261.2320 1302.9205 1324.2640 1343.1407 1354.2579 1373.1933 1383.1469 1438.7033 1449.1520 1463.3626 1481.6925 1496.8589 1548.1746 1578.4099 1675.9645 2996.6069 3009.5124 3055.6112 3060.5570 3104.0496 3130.2496 3241.5937 3260.1985 7.7932 6.8013 8.9507 6.8039 3.2697 1.1804 8.7930 12.4250 3.7791 8.9247 4.7568 8.5420 4.6619 3.7305 2.8305 7.1853 7.3236 7.9757 10.8349 10.8821 8.6942 3.5751 5.7977 5.4736 7.0336 6.8414 4.4889 5.2260 8.8318 12.8781 5.2044 1.3008 3.7319 1.4697 1.3952 7.4586 4.8955 4.8069 1.8940 1.2622 7.9210 2.7748 1.3185 5.7907 1.1002 3.8004 3.0373 3.3463 1.8146 6.0549 2.4339 3.3947 10.4413 4.4504 4.2901 2.7457 1.2407 1.1379 1.0412 1.0826 8.0798 5.9247 6.8950 11.5005 1.0577 1.0327 1.1048 1.0883 1.1022 1.1023 1.0952 1.1046 0.0045 0.0062 0.0089 0.0216 0.0201 0.0079 0.0816 0.1264 0.0690 0.1661 0.1174 0.2654 0.1719 0.1559 0.1592 0.4417 0.6076 0.7896 1.2337 1.4980 1.3956 0.6484 1.0812 1.2036 1.5890 1.5603 1.1285 1.3388 2.4067 4.0908 1.9432 0.5249 1.6374 0.7108 0.6872 3.7086 2.5757 2.7449 1.0915 0.7742 5.1971 2.0399 0.9895 4.3799 0.8694 3.0538 2.5623 2.9121 1.5989 5.6748 2.4344 3.5075 11.0981 4.8089 4.7663 3.0949 1.5130 1.4080 1.3136 1.4003 10.6662 8.3667 10.1210 19.0326 5.5962 5.5107 6.0776 6.0063 6.2571 6.3640 6.7804 6.9176 3.5441 0.0054 3.1975 1.0140 1.9236 0.6005 3.1321 1.0129 19.3889 3.6459 4.6947 0.4846 1.6830 2.9343 6.4706 10.3566 1.1343 4.8722 4.2128 13.6346 13.4722 1.6378 0.5160 2.4350 0.1615 11.9121 1.2853 30.1391 12.0147 17.2753 13.3519 58.0246 2.9608 36.9465 0.9249 8.3364 0.2089 100.0245 0.1482 51.3527 0.2344 111.8504 0.2177 155.4723 1.8376 40.5798 311.5352 77.5499 331.7062 488.2149 183.9871 83.8942 97.7987 281.9727 154.8261 256.4298 116.5708 73.6889 21.6871 50.9939 47.5895 75.6104 60.7850 479.2415 7.9903 16.9113 2.3610 21.7155 10.3688 1.4478 0.0986 6.2868 16 8 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.00 0.00 0.19 0.00 0.00 -0.11 0.00 0.00 0.01 0.00 0.00 0.06 0.00 0.00 0.37 0.00 0.00 -0.06 0.00 0.00 0.04 0.00 0.00 -0.10 0.00 0.00 0.14 0.00 0.00 -0.12 0.00 0.00 -0.07 0.00 0.00 0.05 0.00 0.00 0.15 0.00 0.00 -0.17 0.00 0.00 -0.12 0.00 0.00 -0.33 0.00 0.00 -0.05 0.00 0.00 -0.26 0.03 0.05 -0.16 -0.03 -0.05 -0.16 0.05 0.06 0.20 0.00 0.00 0.12 -0.05 -0.06 0.20 0.00 0.00 -0.08 0.00 0.00 -0.48 0.00 0.00 -0.34 0.00 0.00 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