Gaussian 09 GINC-KIMIK2028 CBGUSER 000107091 EM64L-G09RevD.01 4-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 224.14699999999988 0 1 AuxInfo=1/0/N:13,14,11,15,8,12,10,9,4,5,6,7,3,2,1/E:(11,12)/CRV:1.3,2.3,3.3,5.3,6.3,7.3,11.1,12.1/rA:23SOOOOO1O1C3CC3C3C3C3C3CHHHHHHHH/rB:;;;s1;s1;s1;;s1s4s8;s2;s8s10;s3s10;s8;s12s13;s2s3;s9;s11;s13;s14;s15;s15;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16406.inp" -scrdir="/scratch/" chk=000107091.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000107091 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 32 16 16 16 16 16 16 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 15.9949146 15.9949146 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 0 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 (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 1 1 1 1 2 2 3 3 4 4 5 8 8 8 9 10 10 11 12 13 13 14 15 15 5 6 7 9 10 15 12 15 9 22 23 9 11 13 16 11 12 17 14 14 18 19 20 21 1.6981 1.4313 1.4297 1.7986 1.3877 1.4659 1.3857 1.4679 1.4285 0.9956 0.9691 1.5009 1.4188 1.3975 1.1195 1.3753 1.4287 1.0919 1.3777 1.4125 1.0931 1.087 1.0982 1.0979 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 6 6 7 10 12 9 1 9 9 11 1 1 1 4 4 8 2 2 11 8 8 10 3 3 10 8 8 14 12 12 13 2 2 2 3 3 20 1 1 1 1 1 1 2 3 4 5 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 6 7 9 7 9 9 15 15 22 23 11 13 13 4 8 16 8 16 16 11 12 12 10 17 17 10 14 14 14 18 18 13 19 19 3 20 21 20 21 21 107.399 104.6351 94.1167 121.6484 108.1029 116.7463 106.0417 106.0449 109.5219 116.4891 118.9812 119.0072 122.0102 105.1806 110.8473 111.5531 108.6744 109.7114 110.6919 127.9144 109.9058 122.1799 115.8663 121.0635 123.07 109.9572 128.0202 122.0226 121.6969 120.4 117.9017 116.2233 122.2919 121.4847 108.0456 107.9375 107.9011 107.8353 107.8168 117.0103 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 7 9 5 5 5 6 6 6 7 7 7 15 15 10 10 10 15 15 12 12 12 22 22 22 11 11 11 13 13 13 9 9 13 13 9 9 11 11 2 2 12 12 2 2 11 11 3 3 10 10 8 8 18 18 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 5 5 5 9 9 9 9 9 9 9 9 9 10 10 15 15 15 12 12 15 15 15 9 9 9 9 9 9 9 9 9 11 11 11 11 13 13 13 13 11 11 11 11 12 12 12 12 14 14 14 14 14 14 14 14 23 23 23 4 8 16 4 8 16 4 8 16 11 12 3 20 21 10 14 2 20 21 1 8 16 1 4 16 1 4 16 10 17 10 17 14 18 14 18 8 17 8 17 3 14 3 14 13 19 13 19 12 19 12 19 103.664 -26.8876 -145.9087 47.1912 164.4709 -71.6851 157.0035 -85.7168 38.1271 -61.4679 55.8118 179.6557 179.522 -0.504 0.7051 -115.6575 117.027 0.3376 -179.7029 -0.6418 115.7873 -117.0186 -75.1518 166.1011 44.9507 -104.905 10.2132 130.7595 75.516 -169.3659 -48.8195 -179.6025 0.2259 -0.0367 179.7918 179.8449 -0.6041 0.2792 179.8302 179.8129 -0.0117 -0.1581 -179.9828 0.108 -179.8543 -179.9163 0.1214 -179.8407 0.2408 0.1144 -179.8041 -0.3077 179.6115 -179.8696 0.0497 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 129 138 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 23 23 23 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6105 NPrTT= 31214 LenC2= 5470 LenP2D= 18363. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 4.97D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Using GEDIIS/GDIIS optimizer. local minimum Step number 81 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00116 0.00379 0.00548 0.00749 0.00839 0.01081 0.01518 0.01806 0.01917 0.01962 0.02019 0.02025 0.02060 0.02146 0.02184 0.02249 0.02312 0.03603 0.05024 0.05207 0.06461 0.07411 0.07878 0.09796 0.09984 0.11773 0.12324 0.15856 0.15988 0.16034 0.16248 0.17906 0.20289 0.22505 0.23553 0.24513 0.24812 0.25057 0.25621 0.30234 0.32203 0.33653 0.33883 0.33949 0.34465 0.34621 0.34869 0.35162 0.38242 0.40716 0.42664 0.44446 0.44580 0.46066 0.46547 0.47966 0.49238 0.52701 0.56237 0.61477 1.00299 1.55007 10.95726 RFO step: Lambda=-9.96924736D-07. 1 2 3 0.00237258 0.00000405 0.00000000 0.00000322 0.00000208 0.00000208 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 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 4.56367 3.08182 3.06303 7.60745 2.67279 2.80447 2.64989 2.82611 2.42025 2.96033 1.86494 2.76270 2.71035 2.69223 2.11021 2.62112 2.68510 2.06489 2.64536 2.67475 2.07055 2.06373 2.08282 2.08420 1.70599 1.70696 0.96246 1.96233 0.74554 1.94466 1.85029 1.84901 2.00385 1.88813 2.10553 2.06106 2.11659 1.45742 2.67143 0.62380 2.15424 2.08120 2.04774 2.23157 1.92157 2.13003 2.03266 2.09831 2.15221 1.93020 2.21690 2.13608 2.11878 2.07621 2.08820 2.03223 2.11859 2.13236 1.87316 1.90881 1.90916 1.89652 1.89549 1.97778 2.21123 0.22088 2.15329 -0.00331 3.11906 -3.13748 -3.06022 0.06215 0.08879 1.47182 -1.68900 -1.66235 -3.12620 0.02003 -0.03021 -2.08459 2.02312 -0.01765 3.12724 0.02941 2.09178 -2.03281 0.01551 -3.11565 0.02047 -3.11434 0.00437 -3.13185 0.02685 -3.13762 0.00934 -3.14093 0.00179 0.00107 -3.13938 -3.14152 0.00087 -0.00033 -3.14113 -3.13725 0.00317 -0.00079 3.13963 -0.00145 3.13703 -3.13873 -0.00025 3.13894 -0.00312 0.00100 -3.14106 -0.00071 3.14136 3.14008 -0.00104 0.00006 0.00018 -0.00010 0.00012 0.00002 -0.00001 0.00000 0.00001 0.00005 -0.00019 -0.00003 0.00000 0.00000 -0.00001 0.00002 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00014 -0.00031 0.00016 0.00002 -0.00030 -0.00022 0.00000 0.00000 0.00027 -0.00002 0.00002 -0.00002 0.00000 0.00035 -0.00011 -0.00013 -0.00024 0.00022 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00007 -0.00001 0.00008 0.00010 0.00010 0.00011 0.00013 0.00013 -0.00009 -0.00007 -0.00007 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00005 -0.00003 -0.00001 0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00165 0.00011 -0.00032 -0.00060 0.00019 -0.00026 -0.00002 0.00032 0.00007 -0.00083 -0.00007 -0.00001 0.00004 0.00004 0.00000 -0.00004 -0.00005 0.00000 0.00006 -0.00003 0.00001 0.00001 0.00000 0.00003 -0.00060 0.00014 -0.00075 0.00033 0.00006 0.00127 -0.00002 -0.00018 -0.00155 0.00261 -0.00007 0.00009 -0.00001 0.00124 -0.00099 -0.00112 -0.00024 0.00012 0.00012 -0.00004 -0.00003 0.00007 -0.00003 -0.00011 0.00014 0.00011 -0.00008 -0.00004 0.00000 -0.00003 0.00003 0.00001 -0.00006 0.00005 0.00010 0.00012 0.00015 -0.00011 -0.00014 -0.00011 0.00051 0.00027 0.00181 0.00245 0.00402 0.00216 0.00056 0.00212 0.00026 0.00136 0.00293 0.00107 0.00035 0.00053 -0.00074 -0.00072 -0.00076 -0.00035 -0.00027 0.00067 0.00081 0.00051 -0.00252 -0.00334 -0.00273 -0.00101 0.00085 0.00025 -0.00081 0.00105 0.00045 0.00012 0.00012 -0.00009 -0.00008 -0.00007 -0.00020 0.00013 0.00000 0.00023 0.00023 0.00003 0.00003 -0.00011 -0.00019 0.00006 -0.00002 -0.00003 -0.00009 0.00006 0.00000 -0.00012 -0.00005 0.00001 0.00008 0.00010 0.00022 -0.00001 -0.00083 0.00004 0.00011 0.00004 0.00002 0.00001 -0.00048 0.00005 0.00000 0.00005 0.00003 -0.00001 0.00003 -0.00002 -0.00001 0.00005 0.00004 0.00001 0.00001 0.00000 0.00001 0.00025 -0.00085 -0.00003 -0.00014 0.00032 -0.00109 0.00008 0.00011 -0.00037 -0.00114 0.00005 -0.00004 -0.00001 0.00041 -0.00042 -0.00041 0.00002 0.00001 -0.00003 0.00004 -0.00002 -0.00002 0.00003 -0.00003 0.00000 -0.00004 0.00004 0.00000 -0.00003 -0.00002 0.00005 0.00003 -0.00002 -0.00001 -0.00013 0.00003 0.00005 0.00010 0.00007 -0.00012 -0.00113 -0.00086 -0.00160 0.00065 0.00113 0.00029 0.00130 0.00178 0.00094 0.00034 0.00081 -0.00003 0.00006 -0.00002 -0.00003 -0.00010 0.00000 -0.00008 -0.00001 0.00006 0.00009 0.00004 -0.00033 -0.00058 -0.00058 -0.00082 -0.00025 -0.00025 -0.00103 -0.00047 -0.00047 0.00001 -0.00006 0.00023 0.00017 -0.00022 0.00012 -0.00044 -0.00010 -0.00007 0.00000 0.00002 0.00009 0.00006 0.00000 -0.00001 -0.00008 -0.00019 -0.00004 -0.00011 0.00003 0.00037 0.00022 0.00002 -0.00012 -0.00155 0.00033 -0.00034 -0.00143 0.00022 -0.00016 0.00002 0.00034 0.00008 -0.00130 -0.00002 -0.00001 0.00009 0.00007 -0.00001 -0.00001 -0.00007 -0.00001 0.00010 0.00001 0.00002 0.00002 0.00000 0.00004 -0.00035 -0.00070 -0.00078 0.00018 0.00038 0.00018 0.00005 -0.00007 -0.00193 0.00147 -0.00002 0.00005 -0.00002 0.00165 -0.00141 -0.00152 -0.00022 0.00013 0.00009 0.00000 -0.00005 0.00005 0.00000 -0.00014 0.00014 0.00008 -0.00004 -0.00004 -0.00003 -0.00005 0.00007 0.00004 -0.00008 0.00005 -0.00004 0.00016 0.00020 -0.00001 -0.00007 -0.00024 -0.00062 -0.00059 0.00021 0.00311 0.00515 0.00244 0.00187 0.00391 0.00120 0.00170 0.00374 0.00103 0.00042 0.00052 -0.00076 -0.00082 -0.00076 -0.00043 -0.00028 0.00073 0.00089 0.00055 -0.00284 -0.00392 -0.00330 -0.00182 0.00061 -0.00001 -0.00184 0.00059 -0.00003 0.00013 0.00007 0.00014 0.00009 -0.00029 -0.00007 -0.00030 -0.00009 0.00016 0.00022 0.00005 0.00011 -0.00005 -0.00019 0.00004 -0.00010 -0.00022 -0.00013 -0.00006 0.00003 0.00025 0.00017 0.00004 -0.00005 4.56211 3.08215 3.06270 7.60601 2.67301 2.80431 2.64991 2.82645 2.42033 2.95902 1.86492 2.76269 2.71044 2.69229 2.11020 2.62111 2.68503 2.06488 2.64546 2.67475 2.07057 2.06375 2.08283 2.08424 1.70564 1.70626 0.96168 1.96251 0.74592 1.94484 1.85034 1.84894 2.00192 1.88961 2.10551 2.06111 2.11657 1.45907 2.67002 0.62227 2.15402 2.08132 2.04783 2.23157 1.92152 2.13008 2.03266 2.09817 2.15236 1.93028 2.21686 2.13604 2.11875 2.07616 2.08827 2.03227 2.11851 2.13240 1.87313 1.90897 1.90936 1.89651 1.89542 1.97754 2.21061 0.22029 2.15350 -0.00020 3.12421 -3.13504 -3.05836 0.06606 0.08999 1.47352 -1.68525 -1.66132 -3.12578 0.02054 -0.03098 -2.08541 2.02236 -0.01808 3.12696 0.03015 2.09267 -2.03225 0.01267 -3.11958 0.01718 -3.11616 0.00498 -3.13186 0.02501 -3.13703 0.00931 -3.14081 0.00186 0.00122 -3.13930 3.14138 0.00080 -0.00064 -3.14122 -3.13709 0.00339 -0.00074 3.13974 -0.00150 3.13683 -3.13868 -0.00035 3.13872 -0.00325 0.00095 -3.14103 -0.00046 3.14152 3.14012 -0.00109 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000348 0.000083 0.009640 0.002374 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.017742e-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 1 1 1 1 2 2 3 3 4 4 5 8 8 8 9 10 10 11 12 13 13 14 15 15 5 6 7 9 10 15 12 15 9 22 23 9 11 13 16 11 12 17 14 14 18 19 20 21 2.415 1.6308 1.6209 4.0257 1.4144 1.4841 1.4023 1.4955 1.2807 1.5665 0.9869 1.462 1.4343 1.4247 1.1167 1.387 1.4209 1.0927 1.3999 1.4154 1.0957 1.0921 1.1022 1.1029 -DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 5 5 5 6 6 7 10 12 9 1 9 9 11 1 1 1 4 4 8 2 2 11 8 8 10 3 3 10 8 8 14 12 12 13 2 2 2 3 3 20 1 1 1 1 1 1 2 3 4 5 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 6 7 9 7 9 9 15 15 22 23 11 13 13 4 8 16 8 16 16 11 12 12 10 17 17 10 14 14 14 18 18 13 19 19 3 20 21 20 21 21 97.7461 97.8018 55.1452 112.4331 42.7163 111.4207 106.0137 105.9403 114.8121 108.1821 120.6381 118.0902 121.2717 83.504 153.0616 35.7408 123.4288 119.2438 117.3268 127.8596 110.0981 122.0417 116.4627 120.2245 123.3128 110.5925 127.0188 122.3884 121.3971 118.9579 119.645 116.4384 121.3865 122.1751 107.3243 109.3668 109.3866 108.6626 108.6034 113.3186 -DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 6 7 9 5 5 5 6 6 6 7 7 7 15 15 10 10 10 15 15 12 12 12 22 22 22 11 11 11 13 13 13 9 9 13 13 9 9 11 11 2 2 12 12 2 2 11 11 3 3 10 10 8 8 18 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 5 5 5 9 9 9 9 9 9 9 9 9 10 10 15 15 15 12 12 15 15 15 9 9 9 9 9 9 9 9 9 11 11 11 11 13 13 13 13 11 11 11 11 12 12 12 12 14 14 14 14 14 14 14 23 23 23 4 8 16 4 8 16 4 8 16 11 12 3 20 21 10 14 2 20 21 1 8 16 1 4 16 1 4 16 10 17 10 17 14 18 14 18 8 17 8 17 3 14 3 14 13 19 13 19 12 19 12 126.694 12.6552 123.3745 -0.1897 178.7091 -179.7644 -175.3379 3.5609 5.0874 84.3289 -96.7723 -95.2458 -179.118 1.1474 -1.7311 -119.4382 115.9162 -1.011 179.1779 1.6853 119.85 -116.4712 0.8884 -178.5138 1.1731 -178.4385 0.2505 -179.4421 1.5386 -179.7725 0.535 -179.9623 0.1028 0.0614 -179.8735 180.0042 0.0499 -0.0189 -179.9732 -179.7514 0.1813 -0.0454 179.8873 -0.083 179.7383 -179.8358 -0.0145 179.8481 -0.1787 0.0575 -179.9693 -0.0405 179.9866 179.9135 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 224.14699999999988 AuxInfo=1/0/N:13,14,11,15,8,12,10,9,4,5,6,7,3,2,1/E:(11,12)/CRV:1.3,2.3,3.3,5.3,6.3,7.3,11.1,12.1/rA:23SOOOOO1O1C3CC3C3C3C3C3CHHHHHHHH/rB:;;;s1;s1;s1;;s1s4s8;s2;s8s10;s3s10;s8;s12s13;s2s3;s9;s11;s13;s14;s15;s15;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.985131 0.000000 6.501164 2.374179 0.000000 2.573207 5.013097 6.201426 0.000000 1.698074 7.119852 7.941137 2.619336 0.000000 1.431300 6.808579 6.857139 3.749101 2.526976 0.000000 1.429740 5.720170 6.440752 3.127293 2.480814 2.498055 0.000000 2.721939 3.705272 4.125304 2.380407 3.929230 3.353724 3.231488 0.000000 1.798610 4.990137 5.625547 1.428545 2.560655 2.623632 2.755677 1.500863 0.000000 4.782876 1.387691 2.305005 4.028978 6.005132 5.505123 4.716140 2.367898 3.747673 0.000000 3.665895 2.482428 3.608660 2.658127 4.715856 4.572431 3.725436 1.418815 2.515782 1.375264 0.000000 5.174268 2.305864 1.385742 4.925816 6.597488 5.543258 5.247492 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3.090864 0.000000 1.620888 9.768686 10.139419 4.849974 3.085804 2.702655 0.000000 5.370013 3.760262 4.169744 2.416734 4.752241 4.154941 6.165163 0.000000 4.025687 5.022741 5.631608 1.280740 3.305467 3.036209 4.857942 1.461957 0.000000 7.751133 1.414377 2.320958 4.282273 6.855596 6.547557 8.494877 2.398740 3.751430 0.000000 6.540424 2.516418 3.635173 2.903140 5.489451 5.476823 7.294499 1.434257 2.516258 1.387038 0.000000 8.011845 2.323911 1.402262 5.087528 7.528322 6.617603 8.758046 2.781138 4.242156 1.420892 2.456421 0.000000 5.749813 4.189370 3.736245 3.669481 5.689725 4.275248 6.532405 1.424665 2.475561 2.791984 2.491614 2.393197 0.000000 7.151316 3.655156 2.507925 4.885665 7.064268 5.643971 7.902428 2.476714 3.790054 2.471731 2.906619 1.399865 1.415415 0.000000 10.024300 1.484059 1.495514 6.578721 9.163784 8.745170 10.742559 4.654460 6.054037 2.315383 3.676109 2.314039 4.652976 3.685739 0.000000 3.186786 5.953530 6.232459 2.069929 3.156372 1.975477 4.081169 2.209786 1.116675 4.608116 3.503588 4.831783 2.658642 4.073234 6.851593 0.000000 6.607142 2.862445 4.507642 2.617896 5.176855 5.777570 7.330184 2.197475 2.747313 2.186919 1.092691 3.463693 3.477478 3.999073 4.246925 3.852192 0.000000 5.138064 5.284607 4.662778 3.944494 5.523340 3.560689 5.916815 2.177556 2.664187 3.887272 3.472845 3.394836 1.095686 2.176718 5.693776 2.367001 4.366488 0.000000 7.676625 4.500980 2.819133 5.843810 7.868746 6.095000 8.401986 3.476263 4.675087 3.463734 3.998545 2.178221 2.200518 1.092080 4.222830 4.767207 5.091080 2.539062 0.000000 10.683066 2.121811 2.122800 7.219468 9.793534 9.405190 11.511555 5.353989 6.730479 3.055392 4.357445 3.049219 5.349037 4.359054 1.102182 7.531167 4.854012 6.370088 4.816619 0.000000 10.647619 2.122610 2.122581 7.180727 9.758258 9.387311 11.233510 5.317212 6.691284 3.030852 4.326577 3.025069 5.312650 4.328878 1.102910 7.492319 4.826543 6.331744 4.789930 1.842172 0.000000 2.974115 6.910302 7.923917 1.566537 1.036689 3.107485 3.721108 3.808685 2.403793 5.837980 4.464919 6.564701 4.859949 6.193673 8.140956 2.523774 4.142469 4.841135 7.058802 8.770733 8.738136 0.000000 2.879839 8.383058 9.435640 3.120374 0.986884 3.736420 3.029981 5.331871 3.921511 7.349679 5.980057 8.078246 6.307876 7.663369 9.635245 3.831004 5.587068 6.167362 8.482482 10.320481 10.144977 1.677124 0.000000 1.5862289 0.1659165 0.1529665 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= 170 170 170 170 170 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6105 NPrTT= 31214 LenC2= 5072 LenP2D= 16673. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 5.46D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 166 166 166 166 166 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -1157.24985524493 -1157.22360433956 0.026250905370 -1157.66567026056 -0.442065920994 -1157.69517324745 -0.029502986893 -1157.78290254270 -0.087729295255 -1157.78774014751 -0.004837604810 -1157.78819160233 -0.000451454814 -1157.78843114516 -0.000239542839 -1157.78844955125 -0.000018406083 -1157.78845110234 -0.000001551092 -1157.78846231900 -0.000011216663 -1157.78846246787 -0.000000148871 -1157.78846252325 -0.000000055381 -1157.78846265340 -0.000000130150 -1157.78846266767 -0.000000014271 -1157.78846266804 -0.000000000363 -1157.78846266804 -0.000000000007 -1157.78846266804 0.000000000001 -1157.78846267 18 1.155428544303e+03 -5.075084718738e+03 1.587894816725e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699037. IVT= 111512 IEndB= 111512 NGot= 939524096 MDV= 823504660 LenX= 823504660 LenY= 823473943 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.49658919e-01 6.07385128e-01 -9.02295686e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 8 8 8 8 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.009396484 0.052549406 -0.106921967 0.001449693 0.015756443 0.001144258 0.012195375 -0.010621142 0.001899149 0.000528814 0.013779843 -0.011747890 -0.038992404 0.018295949 -0.044185176 -0.028851331 -0.204120401 -0.004422704 0.044336024 0.094015819 0.180887986 -0.003634300 0.002843846 0.000056537 0.037360717 0.031188402 -0.054746714 0.002276780 -0.019236849 -0.000715923 -0.007977046 0.006061265 0.000157561 -0.009483149 0.015972613 -0.000732318 -0.001599227 -0.013174603 -0.002196516 -0.002536577 -0.007708871 -0.001052050 0.006630270 0.003177586 0.002009082 -0.005980055 -0.006508313 0.016633620 0.000283370 -0.001397494 -0.000241972 -0.002227298 -0.000555807 -0.000590053 0.001818695 -0.002890482 0.000200422 0.006911125 0.002792936 0.000908339 0.006508620 0.002659335 0.003030722 0.001731244 0.000090405 0.005157179 -0.011352855 0.007030115 0.015468427 0.204120401 0.040365707 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1157.96778615855 -1157.96779684813 -0.000010689582 -1157.96778108677 0.000015761360 -1157.96779661317 -0.000015526392 -1157.96779759577 -0.000000982609 -1157.96779761665 -0.000000020874 -1157.96779763146 -0.000000014817 -1157.96779763183 -0.000000000361 -1157.96779763209 -0.000000000263 -1157.96779763209 0.000000000002 -1157.96779763 10 1.153617924978e+03 -4.763854982553e+03 1.434406105915e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699037. IVT= 111512 IEndB= 111512 NGot= 939524096 MDV= 823504660 LenX= 823504660 LenY= 823473943 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 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 -88.237583 -18.847042 -18.839065 -18.791662 -18.778949 -18.778920 -18.771355 -10.045257 -10.010144 -10.002777 -10.000297 -9.947632 -9.947036 -9.946891 -9.944662 -7.831086 -5.851955 -5.849133 -5.845142 -1.062555 -0.979327 -0.976643 -0.965000 -0.920642 -0.880746 -0.821588 -0.736871 -0.721614 -0.662554 -0.611928 -0.597051 -0.583955 -0.554109 -0.508431 -0.498194 -0.490228 -0.488957 -0.472291 -0.429590 -0.424531 -0.417416 -0.398287 -0.395467 -0.391907 -0.382219 -0.377664 -0.376005 -0.368678 -0.348594 -0.346265 -0.340390 -0.308172 -0.304449 -0.266924 -0.259928 -0.254073 -0.244272 -0.238311 -0.231997 -0.219328 -0.146831 -0.123416 -0.065982 -0.024023 -0.015907 -0.002103 0.011614 0.024002 0.048689 0.052213 0.079635 0.079919 0.108373 0.119918 0.126229 0.142131 0.155279 0.165789 0.182501 0.195058 0.203238 0.206319 0.220848 0.232756 0.244187 0.246208 0.261071 0.277225 0.288933 0.299115 0.314432 0.321806 0.328974 0.345788 0.359727 0.362143 0.378608 0.381496 0.390346 0.398905 0.402008 0.404410 0.427056 0.431245 0.459661 0.471463 0.474722 0.478213 0.502848 0.538262 0.553032 0.562035 0.585590 0.590804 0.598295 0.613102 0.619443 0.658634 0.660134 0.673921 0.678212 0.708540 0.724433 0.734288 0.739471 0.759211 0.786182 0.794777 0.797002 0.811070 0.820160 0.853852 0.886305 0.899233 0.916299 0.930747 0.939615 0.979169 0.997598 1.016432 1.052631 1.063981 1.090584 1.132082 1.144515 1.181734 1.250688 1.303642 1.323895 1.393216 1.487074 1.571185 1.709860 1.717404 1.750662 5.001233 5.037009 5.052258 7.086114 22.219249 22.423995 22.463667 22.525789 22.547457 22.630342 22.671636 22.738331 41.359924 41.394680 41.470722 41.495862 41.511810 41.527161 191.271050 121.097255 29.116093 29.116215 29.117387 29.118954 29.119307 29.119101 15.959494 15.954195 15.953845 15.954698 15.955311 15.954678 15.954253 15.953983 18.402682 17.464622 17.473827 17.476212 2.312997 2.816896 2.626318 2.678207 2.685883 2.913429 1.585112 1.759511 1.712052 1.747314 1.871939 1.649046 3.227924 1.822910 1.511373 1.718535 1.223771 1.528460 1.629821 1.262795 1.843674 1.828163 1.899484 1.118440 2.318997 2.279717 1.700324 2.126310 1.584297 2.155010 2.397909 1.750736 2.169024 1.681485 2.312914 2.312970 1.517177 2.378108 2.414027 2.484668 1.989122 2.860130 1.863307 1.572771 1.884483 3.170413 2.203413 2.689257 2.457419 2.094165 1.513536 1.839703 1.349303 1.538574 1.657871 1.304657 2.010479 1.663215 1.407436 1.652899 2.321294 1.922003 1.020996 1.627967 1.763483 1.484160 1.472038 1.697079 1.784661 1.317479 1.756434 1.327766 1.994291 1.985793 2.058258 1.662813 1.480977 2.039004 2.451198 2.201845 2.030891 2.096586 2.215515 2.691402 1.545768 2.664660 1.728780 2.260125 2.383034 2.276065 2.164225 2.811347 2.687470 3.443054 2.483263 2.525585 2.313225 2.346983 2.624383 2.483016 2.661314 2.410986 2.523018 2.669239 2.492124 2.483032 2.632108 2.713336 2.567413 2.563794 2.823068 2.660869 2.791772 2.885300 2.887257 2.885607 2.785932 2.948408 2.892034 2.842015 3.055618 2.567426 3.151473 3.001351 3.058457 2.856344 2.733454 3.609905 3.204947 3.821331 3.033039 4.013257 4.990707 5.349032 5.447060 5.137514 13.835686 13.825494 13.875793 29.565066 57.409154 57.396552 57.405581 57.405161 57.401406 57.391661 57.399581 57.382033 105.861477 105.860507 105.847831 105.844485 105.839445 105.844172 494.936574 1.153617924978D+03 PT10696.100S Wed Oct 4 14:50:35 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 S O O O O O O C C C C C C C C H H H H H H H H 1.235789 -0.247078 -0.242924 -0.430294 -0.661217 -0.526047 -0.533956 0.428807 -0.485185 0.222884 -0.458547 0.169675 -0.347172 -0.328479 -0.218296 0.299601 0.310623 0.262805 0.261382 0.243742 0.242025 0.398053 0.403808 0.00000 -18.77892 -18.77136 -10.04526 -10.01014 -10.00278 -10.00030 -9.94763 -9.94704 -9.94689 -9.94466 -7.83109 -5.85196 -5.84913 -5.84514 -1.06255 -0.97933 -0.97664 -0.96500 -0.92064 -0.88075 -0.82159 -0.73687 -0.72161 -0.66255 -0.61193 -0.59705 -0.58396 -0.55411 -0.50843 -0.49819 -0.49023 -0.48896 -0.47229 -0.42959 -0.42453 -0.41742 -0.39829 -0.39547 -0.39191 -0.38222 -0.37766 -0.37600 -0.36868 -0.34859 -0.34626 -0.34039 -0.30817 -0.30445 -0.26692 -0.25993 -0.25407 -0.24427 -0.23831 -0.23200 -0.21933 -0.14683 -0.12342 -0.06598 -0.02402 -0.01591 -0.00210 0.01161 0.02400 0.04869 0.05221 0.07963 0.07992 0.10837 0.11992 0.12623 0.14213 0.15528 0.16579 0.18250 0.19506 0.20324 0.20632 0.22085 0.23276 0.24419 0.24621 0.26107 0.27722 0.28893 0.29912 0.31443 0.32181 0.32897 0.34579 0.35973 0.36214 0.37861 0.38150 0.39035 0.39890 0.40201 0.40441 0.42706 0.43125 0.45966 0.47146 0.47472 0.47821 0.50285 0.53826 0.55303 0.56203 0.58559 0.59080 0.59829 0.61310 0.61944 0.65863 0.66013 0.67392 0.67821 0.70854 0.72443 0.73429 0.73947 0.75921 0.78618 0.79478 0.79700 0.81107 0.82016 0.85385 0.88631 0.89923 0.91630 0.93075 0.93962 0.97917 0.99760 1.01643 1.05263 1.06398 1.09058 1.13208 1.14452 1.18173 1.25069 1.30364 1.32389 1.39322 1.48707 1.57119 1.70986 1.71740 1.75066 5.00123 5.03701 5.05226 7.08611 22.21925 22.42399 22.46367 22.52579 22.54746 22.63034 22.67164 22.73833 41.35992 41.39468 41.47072 41.49586 41.51181 41.52716 191.27105 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 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C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 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1.13288 0.85892 0.98371 1.01476 1.14655 1.07099 1.03074 0.46735 0.46474 0.37358 1.17434 0.81400 0.75572 0.41330 0.90210 0.91073 0.80490 -0.15060 -0.29916 0.23630 1.17464 0.81378 0.79765 0.53644 0.94695 0.90394 0.62959 0.12326 0.13163 0.16883 1.17439 0.81394 0.77420 0.30654 0.88239 0.83104 0.85105 -0.07328 0.00476 0.20834 1.17432 0.81404 0.74751 0.58270 0.89565 0.96221 0.77314 0.11472 0.18703 0.21241 1.17443 0.81393 0.78042 0.31465 0.76275 0.96408 0.82084 -0.02133 0.00001 0.19843 1.17442 0.81405 0.75573 0.56968 0.92545 0.93414 0.73529 0.13132 0.08456 0.22990 1.17432 0.81416 0.74853 0.53770 0.90575 0.93588 0.79565 0.02467 0.13752 0.23842 1.17463 0.81397 0.77931 0.62509 0.81749 0.64226 1.03072 0.05566 0.05041 0.21301 0.49668 0.20795 0.50418 0.19923 0.51056 0.22587 0.50889 0.22620 0.51311 0.23721 0.51308 0.23821 0.43034 0.15779 0.47518 0.15409 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 S O O O O O O C C C C C C C C H H H H H H H H 0.955094 -0.256036 -0.244976 -0.318332 -0.696039 -0.593594 -0.544220 0.438377 -0.226705 0.226624 -0.463726 0.191780 -0.354543 -0.312590 -0.202548 0.295372 0.296596 0.263572 0.264907 0.249681 0.248706 0.411875 0.370725 0.00000 2.52825257e+00 3.83726644e-01 6.84729453e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.4262 0.9753 0.1740 6.5021 -94.1422 -93.6669 -96.5215 -5.8595 -7.8239 -5.2532 0.6347 1.1100 -1.7447 -5.8595 -7.8239 -5.2532 342.4011 47.6365 36.3328 49.4903 94.8453 48.3329 69.5239 24.9886 8.8306 26.0689 -7185.5658 -839.8417 -190.3981 -430.7715 -218.1724 -448.0286 -10.3911 132.3103 -19.7030 -1334.6929 -1283.3350 -187.0912 -188.3489 51.6294 -125.7840 0 -1157.9677976 9.623E-9 1.023E-4 0.4718785,0.8252307,-1.2971091,-4.3564043,-5.8168785,-3.9056288 C01[X(C8H8O6S1)] 2.5282526 0.3837266 0.0684729 @ -0.000442946 -0.000388778 -0.000034314 0.000030783 0.000001717 -0.000008735 -0.000007580 -0.000006159 0.000000042 0.000000954 0.000047229 0.000097140 -0.000003226 0.000087266 -0.000176641 0.000238576 0.000062342 0.000166041 0.000124085 0.000190464 0.000055021 -0.000005903 0.000070129 -0.000189925 -0.000085126 -0.000117422 0.000221186 -0.000023083 -0.000029543 0.000000917 0.000012382 0.000001797 0.000004813 0.000001739 0.000021286 -0.000001719 0.000006366 0.000003540 0.000012994 -0.000013652 -0.000010738 -0.000001655 0.000005753 0.000020099 -0.000000290 0.000003757 -0.000030703 -0.000118973 -0.000002905 -0.000002957 -0.000005864 -0.000003820 0.000003030 0.000004900 0.000005991 0.000005592 0.000001151 -0.000005671 -0.000001896 -0.000001241 -0.000005214 -0.000003353 -0.000002192 0.000182591 0.000094197 -0.000066947 -0.000013851 -0.000017136 0.000044291 224.14699999999988 AuxInfo=1/0/N:13,14,11,9,15,8,12,10,4,3,2;6,7,1;5/E:;(1,2);/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.1;1.1,2.1;/rA:23SOOO1OO1O1C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;;s1;s1;;s4s8;s2;s8s10;s3s10;s8;s12s13;s2s3;s9;s11;s13;s14;s15;s15;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000107091 EM64L-G09RevD.01 4-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C8H8O6S)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 224.14699999999988 0 1 AuxInfo=1/0/N:13,14,11,9,15,8,12,10,4,3,2;6,7,1;5/E:;(1,2);/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.1;1.1,2.1;/rA:23SOOO1OO1O1C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;;s1;s1;;s4s8;s2;s8s10;s3s10;s8;s12s13;s2s3;s9;s11;s13;s14;s15;s15;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30272.inp" -scrdir="/scratch/" chk=000107091-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 000107091 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 32 16 16 16 16 16 16 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 15.9949146 15.9949146 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 0 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 (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| 0.000495 0.000114 0.063315 0.015817 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.056196e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1017.8631779601 174 404 174 60 60 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 23 23 23 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 0 224.14699999999988 AuxInfo=1/0/N:13,14,11,9,15,8,12,10,4,3,2;6,7,1;5/E:;(1,2);/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.1;1.1,2.1;/rA:23SOOO1OO1O1C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;;s1;s1;;s4s8;s2;s8s10;s3s10;s8;s12s13;s2s3;s9;s11;s13;s14;s15;s15;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.047777 0.000000 9.409566 2.400166 0.000000 4.084096 5.346339 6.417585 0.000000 2.414988 7.945181 8.902290 2.599264 0.000000 1.630828 7.912307 7.995954 3.584096 3.090864 0.000000 1.620888 9.768685 10.139419 4.849974 3.085804 2.702654 0.000000 5.370012 3.760263 4.169745 2.416735 4.752241 4.154940 6.165162 0.000000 4.025687 5.022741 5.631609 1.280739 3.305467 3.036209 4.857942 1.461957 0.000000 7.751132 1.414377 2.320959 4.282273 6.855595 6.547557 8.494876 2.398740 3.751430 0.000000 6.540424 2.516418 3.635173 2.903141 5.489451 5.476823 7.294498 1.434258 2.516258 1.387038 0.000000 8.011845 2.323910 1.402263 5.087528 7.528322 6.617602 8.758045 2.781138 4.242156 1.420891 2.456421 0.000000 5.749812 4.189370 3.736245 3.669481 5.689725 4.275248 6.532405 1.424664 2.475562 2.791983 2.491614 2.393197 0.000000 7.151315 3.655157 2.507926 4.885665 7.064268 5.643971 7.902428 2.476715 3.790054 2.471731 2.906620 1.399866 1.415415 0.000000 10.024300 1.484060 1.495513 6.578721 9.163784 8.745170 10.742558 4.654461 6.054037 2.315383 3.676109 2.314039 4.652976 3.685739 0.000000 3.186787 5.953529 6.232459 2.069929 3.156373 1.975477 4.081169 2.209785 1.116675 4.608116 3.503587 4.831782 2.658642 4.073233 6.851592 0.000000 6.607142 2.862444 4.507642 2.617897 5.176855 5.777570 7.330184 2.197475 2.747313 2.186919 1.092691 3.463692 3.477477 3.999073 4.246924 3.852191 0.000000 5.138064 5.284607 4.662779 3.944494 5.523339 3.560689 5.916814 2.177556 2.664187 3.887272 3.472845 3.394837 1.095686 2.176718 5.693776 2.367000 4.366488 0.000000 7.676625 4.500980 2.819133 5.843811 7.868747 6.095000 8.401985 3.476263 4.675087 3.463734 3.998545 2.178221 2.200518 1.092079 4.222830 4.767207 5.091080 2.539063 0.000000 10.683066 2.121812 2.122800 7.219468 9.793534 9.405190 11.511554 5.353989 6.730479 3.055392 4.357445 3.049219 5.349036 4.359053 1.102182 7.531166 4.854011 6.370088 4.816618 0.000000 10.647619 2.122611 2.122581 7.180727 9.758258 9.387311 11.233510 5.317213 6.691285 3.030852 4.326577 3.025069 5.312650 4.328879 1.102910 7.492318 4.826543 6.331744 4.789930 1.842172 0.000000 2.974114 6.910302 7.923917 1.566536 1.036689 3.107484 3.721107 3.808685 2.403792 5.837980 4.464918 6.564701 4.859948 6.193673 8.140956 2.523774 4.142469 4.841134 7.058801 8.770733 8.738136 0.000000 2.879839 8.383057 9.435640 3.120373 0.986884 3.736419 3.029981 5.331871 3.921511 7.349678 5.980056 8.078246 6.307876 7.663369 9.635245 3.831004 5.587068 6.167362 8.482481 10.320480 10.144977 1.677125 0.000000 C8H8O6S 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 0 224.14699999999988 AuxInfo=1/0/N:13,14,11,9,15,8,12,10,4,3,2;6,7,1;5/E:;(1,2);/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.1;1.1,2.1;/rA:23SOOO1OO1O1C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;;s1;s1;;s4s8;s2;s8s10;s3s10;s8;s12s13;s2s3;s9;s11;s13;s14;s15;s15;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;; 1.5862289 0.1659165 0.1529665 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6105 NPrTT= 31214 LenC2= 5072 LenP2D= 16673. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 5.46D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 164 165 166 166 166 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -1157.43240722495 -1157.26753940894 0.164867816010 -1157.48679499604 -0.219255587104 -1154.67273216829 2.814062827747 -1157.63256507814 -2.959832909849 -1157.89146002512 -0.258894946981 -1157.95274871422 -0.061288689094 -1157.96323213796 -0.010483423740 -1157.96765344403 -0.004421306068 -1157.96776004037 -0.000106596341 -1157.96785614638 -0.000096106012 -1157.96786211405 -0.000005967673 -1157.96782282222 0.000039291825 -1157.96781625311 0.000006569112 -1157.96782302802 -0.000006774906 -1157.96782320270 -0.000000174686 -1157.96782325112 -0.000000048417 -1157.96782327020 -0.000000019079 -1157.96782327154 -0.000000001344 -1157.96782327172 -0.000000000173 -1157.96782327173 -0.000000000011 -1157.96782327174 -0.000000000016 -1157.96782327 22 1.153617789758e+03 -4.763854779873e+03 1.434405988883e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=118699321. IVT= 111796 IEndB= 111796 NGot= 939524096 MDV= 823504376 LenX= 823504376 LenY= 823473659 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= 15225 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 939523688 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=118594589. 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 9.50D-15 1.39D-09 XBig12= 9.09D+02 1.91D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 9.50D-15 1.39D-09 XBig12= 5.62D+02 6.91D+00. 69 vectors produced by pass 2 Test12= 9.50D-15 1.39D-09 XBig12= 2.38D+00 2.88D-01. 69 vectors produced by pass 3 Test12= 9.50D-15 1.39D-09 XBig12= 3.52D-03 1.29D-02. 61 vectors produced by pass 4 Test12= 9.50D-15 1.39D-09 XBig12= 1.26D-06 1.33D-04. 15 vectors produced by pass 5 Test12= 9.50D-15 1.39D-09 XBig12= 1.32D-10 1.47D-06. 3 vectors produced by pass 6 Test12= 9.50D-15 1.39D-09 XBig12= 1.47D-14 1.88D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 355 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 147.53 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 246.953 10.255 128.773 9.215 2.544 66.868 525.835 81.300 325.908 64.079 10.455 150.565 (Enter /mnt/data/applications/G09/g09/l716.exe) PT918.200S Wed Oct 4 14:54:33 2017 -88.23757 -18.84705 -18.83907 -18.79167 -18.77894 -18.77891 -18.77135 -10.04526 -10.01015 -10.00279 -10.00030 -9.94765 -9.94705 -9.94691 -9.94467 -7.83107 -5.85194 -5.84912 -5.84513 -1.06256 -0.97933 -0.97664 -0.96499 -0.92064 -0.88074 -0.82160 -0.73688 -0.72162 -0.66256 -0.61193 -0.59706 -0.58395 -0.55411 -0.50843 -0.49820 -0.49023 -0.48896 -0.47230 -0.42959 -0.42454 -0.41742 -0.39828 -0.39548 -0.39191 -0.38222 -0.37767 -0.37599 -0.36868 -0.34860 -0.34627 -0.34040 -0.30817 -0.30446 -0.26692 -0.25992 -0.25408 -0.24427 -0.23831 -0.23199 -0.21933 -0.14683 -0.12342 -0.06599 -0.02403 -0.01590 -0.00211 0.01163 0.02400 0.04867 0.05221 0.07963 0.07992 0.10836 0.11989 0.12622 0.14212 0.15528 0.16576 0.18249 0.19505 0.20321 0.20639 0.22084 0.23274 0.24416 0.24619 0.26106 0.27720 0.28886 0.29908 0.31439 0.32181 0.32897 0.34579 0.35974 0.36213 0.37862 0.38148 0.39030 0.39889 0.40202 0.40437 0.42703 0.43121 0.45966 0.47149 0.47473 0.47819 0.50287 0.53827 0.55305 0.56203 0.58559 0.59081 0.59831 0.61313 0.61948 0.65863 0.66015 0.67393 0.67822 0.70854 0.72441 0.73430 0.73950 0.75922 0.78620 0.79480 0.79701 0.81106 0.82015 0.85386 0.88632 0.89922 0.91628 0.93073 0.93960 0.97918 0.99764 1.01642 1.05265 1.06393 1.09061 1.13203 1.14448 1.18174 1.25069 1.30364 1.32386 1.39322 1.48707 1.57119 1.70989 1.71740 1.75067 5.00122 5.03695 5.05224 7.08610 22.21924 22.42399 22.46366 22.52577 22.54745 22.63033 22.67162 22.73832 41.35993 41.39469 41.47073 41.49586 41.51180 41.52716 191.27106 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 S O O O O O O C C C C C C C C H H H H H H H H 0.955106 -0.256051 -0.244995 -0.318327 -0.696044 -0.593571 -0.544250 0.438314 -0.226696 0.226499 -0.463643 0.191766 -0.354505 -0.312557 -0.202511 0.295369 0.296597 0.263586 0.264934 0.249672 0.248704 0.411884 0.370718 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 S O O O O O O C C C C C C C C 0.955106 -0.256051 -0.244995 -0.318327 0.086558 -0.593571 -0.544250 0.438314 0.068673 0.226499 -0.167046 0.191766 -0.090919 -0.047623 0.295865 0.00000 -2.54863344e+00 1.24746119e-01 -1.85791672e-01 2.46953186e+02 1.02552103e+01 1.28773307e+02 9.21508711e+00 2.54447553e+00 6.68680509e+01 -0.0008 0.0014 0.0016 3.0684 5.6328 12.8777 22.3068 33.1783 43.2038 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 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 22.2595 33.1612 43.1892 48.0670 59.2294 95.7031 117.4752 119.3231 159.1461 184.3508 220.8245 225.0263 230.6288 313.6762 359.0313 363.9072 391.4668 392.6304 433.5895 453.6664 579.3533 589.4703 613.8518 620.4954 681.7707 727.7861 757.6623 789.6738 825.0896 835.7007 840.6993 904.2136 917.3295 926.9717 951.9141 976.0584 1010.6149 1042.1723 1063.5651 1065.0083 1120.9812 1135.5242 1192.6026 1264.6829 1265.2341 1363.6686 1386.4566 1421.5982 1464.1355 1475.2327 1485.9595 1556.3200 1598.1666 1603.7618 1622.3292 2739.1503 2889.9856 3026.9397 3110.3178 3149.0175 3185.5426 3190.6574 3660.0831 7.2107 8.5819 8.1629 3.1904 4.8049 8.0405 7.0292 9.2561 7.3301 11.1798 5.9728 4.3196 8.1634 6.0652 2.3910 2.1768 7.3436 5.3552 2.8440 5.7552 6.0340 3.4210 4.0784 1.3808 9.5789 4.6827 6.6852 5.3000 1.3231 10.4888 14.9352 1.3701 14.9679 3.5388 1.3431 4.6352 1.1619 1.5439 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