Gaussian 09 GINC-KIMIK2021 CBGUSER 000242678 EM64L-G09RevD.01 16-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 192.14819999999992 0 1 AuxInfo=1/0/N:13,11,12,9,10,6,8,7,2,3,4,5,1/E:(2,3)(4,5)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,11.1,12.1/rA:23SOOO1O1CCC3C3C3C3C3C3HHHHHHHHHH/rB:;s1;s1;s1;;s1s2s6;s6;s8;s8;s9;s10;s11s12;s6;s6;s7;s9;s10;s2;s11;s12;s13;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16709.inp" -scrdir="/scratch/" chk=000242678.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 000242678 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 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 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 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 1 1 2 2 3 6 6 6 6 7 8 8 9 9 10 10 11 11 12 12 13 3 4 5 7 7 19 23 7 8 14 15 16 9 10 11 17 12 18 13 20 13 21 22 1.6782 1.4405 1.431 1.7943 1.4209 0.9927 0.9738 1.527 1.508 1.1175 1.1136 1.1235 1.4026 1.4031 1.398 1.0886 1.3965 1.0925 1.3981 1.0892 1.399 1.0892 1.0882 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 5 7 1 7 7 7 8 8 14 1 1 1 2 2 6 6 6 9 8 8 11 8 8 12 9 9 13 10 10 13 11 11 12 1 1 1 1 1 1 2 3 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 4 5 7 5 7 7 19 23 8 14 15 14 15 15 2 6 16 6 16 16 9 10 10 11 17 17 12 18 18 13 20 20 13 21 21 12 22 22 105.0316 106.9436 101.5875 122.1082 109.1021 109.977 111.3355 115.9183 112.493 110.1517 110.5783 109.7354 108.3578 105.2584 105.7248 110.9368 112.5663 113.7021 102.3806 111.1838 119.7372 120.4948 119.758 119.94 120.4172 119.6428 120.0227 119.7811 120.1923 120.2574 119.7531 119.9895 120.2133 119.8098 119.9769 119.8082 120.1071 120.0847 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 5 7 3 3 3 4 4 4 5 5 5 19 19 19 8 8 8 14 14 14 15 15 15 7 7 14 14 15 15 6 6 10 10 6 6 9 9 8 8 17 17 8 8 18 18 9 9 20 20 10 10 21 21 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 3 3 3 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 23 23 23 2 6 16 2 6 16 2 6 16 1 6 16 1 2 16 1 2 16 1 2 16 9 10 9 10 9 10 11 17 11 17 12 18 12 18 13 20 13 20 13 21 13 21 12 22 12 22 11 22 11 22 -10.547 120.5349 -124.1851 79.1317 -157.1676 -31.8589 -31.4282 92.2725 -142.4188 -167.8469 -44.1462 81.1626 68.3994 -53.541 -173.5685 162.9655 -78.0303 36.8842 40.1957 159.1999 -85.8856 -75.7307 43.2735 158.1879 -132.7458 48.4103 -9.7423 171.4137 104.691 -74.1529 -178.6734 1.3879 0.1791 -179.7596 178.7744 -1.9486 -0.0693 179.2077 -0.1086 179.9603 179.8306 -0.1005 -0.1118 179.8834 -179.3858 0.6094 -0.0723 -179.9985 179.8587 -0.0675 0.1827 -179.8911 -179.8125 0.1137 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 125 138 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= 5253 NPrTT= 26408 LenC2= 4799 LenP2D= 16109. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 9.31D-04 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 Using GEDIIS/GDIIS optimizer. local minimum Step number 96 out of a maximum of 125 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00042 0.00100 0.00266 0.00340 0.00368 0.00694 0.01046 0.01529 0.01719 0.02067 0.02084 0.02109 0.02114 0.02115 0.02119 0.02121 0.02213 0.02262 0.03026 0.05256 0.05400 0.05747 0.08482 0.09324 0.10170 0.11640 0.12760 0.13530 0.15742 0.15990 0.15998 0.16010 0.16098 0.16152 0.18950 0.21640 0.21999 0.22082 0.22987 0.23702 0.26168 0.30320 0.31560 0.31713 0.32454 0.32777 0.34584 0.34833 0.34906 0.34982 0.34994 0.35638 0.41131 0.41886 0.41935 0.44887 0.45698 0.45927 0.46797 0.52271 0.55172 0.98249 6.89440 RFO step: Lambda=-4.00068880D-07. 1 2 3 0.00239416 0.00000432 0.00000000 0.00000508 0.00000362 0.00000362 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 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 3.50060 3.44363 3.03240 9.22648 2.38850 3.11109 1.89359 2.86857 2.90183 2.08841 2.08430 2.10436 2.67892 2.68319 2.67093 2.07340 2.66904 2.07503 2.67216 2.07043 2.67404 2.07036 2.07045 1.73699 1.88170 1.68683 1.76368 0.43693 2.18151 2.05542 1.89257 1.87409 1.90064 1.91461 1.92546 1.93243 1.91592 0.64207 1.52901 2.71075 2.17063 2.07547 2.03558 2.11232 2.08202 2.08836 2.09890 2.09257 2.09155 2.09206 2.08445 2.10661 2.09476 2.09250 2.09592 2.10109 2.08769 2.09441 2.09111 2.09557 2.09649 -1.21291 0.61890 -1.65143 -0.76084 2.41612 -0.54208 -2.47617 0.70079 -2.25741 -2.80686 0.37010 -2.58810 0.15660 0.19941 -2.88127 -1.75502 -1.78067 1.30127 2.44326 2.41761 -0.78363 0.34610 0.32045 -2.88080 -1.63737 1.47056 0.43157 -2.74368 2.55602 -0.61923 3.12141 -0.03950 0.01360 3.13587 -3.12366 0.03042 -0.01526 3.13882 -0.00647 3.13035 -3.12876 0.00806 0.00988 -3.12852 3.13883 0.00042 0.00098 3.13864 -3.13583 0.00182 -0.00271 -3.14037 3.13568 -0.00197 -0.00004 -0.00019 0.00019 -0.00009 -0.00002 0.00012 0.00001 -0.00006 0.00006 -0.00003 0.00000 -0.00002 -0.00001 0.00000 0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00003 -0.00005 0.00006 0.00016 -0.00016 0.00001 -0.00028 -0.00002 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00009 0.00010 -0.00001 0.00001 0.00008 -0.00008 0.00002 -0.00002 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 -0.00011 0.00007 0.00004 0.00000 0.00000 -0.00001 0.00001 0.00002 0.00000 0.00001 0.00001 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00049 -0.00015 0.00014 -0.00270 0.00009 0.00220 -0.00001 0.00003 0.00021 -0.00007 -0.00002 0.00003 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00002 0.00001 0.00000 0.00059 -0.00027 0.00121 0.00039 0.00011 0.00026 -0.00276 0.00018 -0.00060 0.00000 0.00048 -0.00013 0.00000 0.00023 0.00211 -0.00159 0.00223 0.00052 0.00015 -0.00067 -0.00010 0.00006 0.00004 -0.00002 0.00004 -0.00002 -0.00004 -0.00011 0.00015 -0.00001 0.00001 0.00001 0.00002 0.00001 -0.00004 0.00000 0.00001 -0.00002 0.00284 0.00341 0.00260 0.00032 0.00028 0.00111 0.00152 0.00148 0.00231 -0.00048 -0.00052 0.00031 0.00026 0.00023 0.00018 -0.00088 -0.00091 -0.00085 -0.00039 -0.00042 -0.00035 -0.00096 -0.00100 -0.00093 0.00148 0.00151 0.00106 0.00108 0.00127 0.00129 -0.00001 -0.00007 -0.00004 -0.00010 -0.00004 0.00007 -0.00002 0.00009 0.00004 0.00002 0.00010 0.00008 0.00008 0.00017 -0.00004 0.00006 0.00001 -0.00005 0.00003 -0.00004 -0.00007 0.00000 -0.00017 -0.00010 0.00010 -0.00026 0.00007 -0.00211 -0.00011 0.00018 0.00002 -0.00011 0.00003 0.00002 -0.00002 -0.00002 -0.00001 -0.00004 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00005 0.00084 -0.00002 0.00060 0.00025 -0.00042 -0.00006 0.00016 -0.00010 0.00002 0.00000 -0.00003 -0.00003 0.00039 -0.00036 0.00071 0.00008 0.00002 -0.00009 0.00005 -0.00006 0.00000 -0.00001 -0.00002 0.00003 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00115 -0.00118 -0.00188 0.00246 0.00059 -0.00234 0.00440 0.00252 -0.00040 0.00169 -0.00019 -0.00311 0.00122 -0.00105 -0.00119 -0.00118 0.00017 0.00031 -0.00121 0.00014 0.00028 -0.00111 0.00023 0.00037 0.00017 0.00004 0.00014 0.00001 0.00007 -0.00006 -0.00011 -0.00008 0.00002 0.00006 0.00011 0.00003 -0.00002 -0.00010 0.00001 -0.00002 -0.00002 -0.00006 -0.00002 -0.00012 0.00006 -0.00004 -0.00005 0.00003 -0.00001 0.00006 0.00005 -0.00002 0.00016 0.00008 -0.00039 -0.00041 0.00021 -0.00480 -0.00002 0.00238 0.00001 -0.00008 0.00024 -0.00005 -0.00004 0.00002 0.00000 -0.00005 0.00002 0.00000 0.00001 -0.00003 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00059 -0.00032 0.00205 0.00037 0.00071 0.00051 -0.00318 0.00012 -0.00044 -0.00010 0.00050 -0.00013 -0.00003 0.00020 0.00249 -0.00194 0.00293 0.00060 0.00017 -0.00076 -0.00005 0.00001 0.00004 -0.00002 0.00002 0.00000 -0.00003 -0.00010 0.00013 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00170 0.00224 0.00073 0.00278 0.00086 -0.00122 0.00592 0.00399 0.00192 0.00120 -0.00072 -0.00280 0.00149 -0.00082 -0.00102 -0.00206 -0.00075 -0.00053 -0.00159 -0.00029 -0.00007 -0.00208 -0.00077 -0.00055 0.00166 0.00155 0.00120 0.00110 0.00134 0.00123 -0.00012 -0.00014 -0.00002 -0.00004 0.00007 0.00010 -0.00004 -0.00001 0.00005 0.00000 0.00008 0.00002 0.00006 0.00005 0.00002 0.00002 -0.00003 -0.00003 0.00002 0.00002 -0.00002 -0.00003 -0.00001 -0.00002 3.50020 3.44322 3.03261 9.22168 2.38848 3.11347 1.89360 2.86849 2.90207 2.08835 2.08425 2.10437 2.67892 2.68314 2.67094 2.07339 2.66904 2.07500 2.67216 2.07043 2.67404 2.07036 2.07045 1.73759 1.88139 1.68888 1.76405 0.43764 2.18202 2.05224 1.89269 1.87365 1.90053 1.91511 1.92533 1.93239 1.91612 0.64457 1.52707 2.71368 2.17123 2.07564 2.03483 2.11227 2.08202 2.08841 2.09888 2.09259 2.09155 2.09203 2.08435 2.10674 2.09475 2.09250 2.09593 2.10109 2.08770 2.09438 2.09112 2.09558 2.09648 -1.21121 0.62114 -1.65070 -0.75806 2.41697 -0.54330 -2.47025 0.70478 -2.25550 -2.80565 0.36938 -2.59090 0.15809 0.19858 -2.88229 -1.75708 -1.78143 1.30074 2.44167 2.41732 -0.78370 0.34403 0.31968 -2.88134 -1.63571 1.47211 0.43277 -2.74259 2.55736 -0.61800 3.12129 -0.03965 0.01358 3.13583 -3.12359 0.03052 -0.01530 3.13882 -0.00642 3.13035 -3.12868 0.00809 0.00994 -3.12847 3.13885 0.00043 0.00095 3.13861 -3.13582 0.00185 -0.00273 -3.14039 3.13567 -0.00199 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000277 0.000050 0.007976 0.002395 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.199812e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 1 1 2 2 3 6 6 6 6 7 8 8 9 9 10 10 11 11 12 12 13 3 4 5 7 7 19 23 7 8 14 15 16 9 10 11 17 12 18 13 20 13 21 22 1.8524 1.8223 1.6047 4.8824 1.2639 1.6463 1.002 1.518 1.5356 1.1051 1.103 1.1136 1.4176 1.4199 1.4134 1.0972 1.4124 1.0981 1.414 1.0956 1.415 1.0956 1.0956 -DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-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 = 0.0|-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 3 3 3 4 4 5 7 1 7 7 7 8 8 14 1 1 1 2 2 6 6 6 9 8 8 11 8 8 12 9 9 13 10 10 13 11 11 12 1 1 1 1 1 1 2 3 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 4 5 7 5 7 7 19 23 8 14 15 14 15 15 2 6 16 6 16 16 9 10 10 11 17 17 12 18 18 13 20 20 13 21 21 12 22 22 99.5225 107.8136 96.6481 101.0514 25.0344 124.9913 117.7668 108.4363 107.3777 108.8985 109.6991 110.3207 110.72 109.7744 36.788 87.606 155.3143 124.368 118.9157 116.6303 121.027 119.2908 119.6543 120.2582 119.8957 119.8369 119.866 119.4301 120.6999 120.0207 119.8912 120.0875 120.3833 119.6158 120.0006 119.8119 120.0675 120.1202 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 5 7 3 3 3 4 4 4 5 5 5 19 19 19 8 8 8 14 14 14 15 15 15 7 7 14 14 15 15 6 6 10 10 6 6 9 9 8 8 17 17 8 8 18 18 9 9 20 20 10 10 21 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 3 3 3 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 23 23 23 2 6 16 2 6 16 2 6 16 1 6 16 1 2 16 1 2 16 1 2 16 9 10 9 10 9 10 11 17 11 17 12 18 12 18 13 20 13 20 13 21 13 21 12 22 12 22 11 22 11 -69.4945 35.4603 -94.6199 -43.5929 138.4332 -31.059 -141.874 40.152 -129.3402 -160.8211 21.205 -148.2872 8.9724 11.4251 -165.0843 -100.5553 -102.025 74.557 139.9888 138.519 -44.8989 19.8302 18.3604 -165.0575 -93.8144 84.2567 24.7274 -157.2015 146.4494 -35.4795 178.8434 -2.2634 0.7792 179.6724 -178.9725 1.7432 -0.8745 179.8412 -0.3709 179.3559 -179.2647 0.462 0.5663 -179.2512 179.8415 0.0239 0.0561 179.8307 -179.6701 0.1045 -0.1555 -179.9299 179.6614 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 192.14819999999992 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 1 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 0.74096 1.22750 0.97527 1.00647 1.17617 0.33886 1.80132 1.80076 1.79700 0.20802 0.20732 0.20881 0.76809 0.75794 0.71007 0.44366 0.22664 0.39146 1.13232 0.85948 0.94716 0.89362 1.32941 1.02355 1.10266 0.50481 0.27462 0.29853 1.13233 0.85947 0.93842 0.94025 1.14651 1.22768 1.08706 0.39768 0.45588 0.42073 1.13252 0.85906 0.95688 1.01166 1.17252 1.13774 1.10632 0.44131 0.39143 0.36537 1.13254 0.85900 0.96189 1.01332 1.24823 0.96402 1.20169 0.46641 0.25010 0.42744 1.17420 0.81415 0.71751 0.69214 0.87711 0.93336 0.89069 0.06118 0.25283 0.14640 1.17439 0.81395 0.74015 0.67594 0.84683 0.75336 0.98927 0.08432 0.03992 0.29753 1.17436 0.81399 0.75603 0.36698 0.88282 0.93256 0.78612 -0.12144 -0.28182 0.18529 1.17437 0.81402 0.75292 0.54626 0.92062 0.93200 0.77617 0.11430 0.18706 0.23707 1.17434 0.81402 0.75195 0.54608 0.92705 0.93757 0.77125 0.04798 0.16046 0.22556 1.17439 0.81412 0.75704 0.50713 0.91849 0.93791 0.76405 0.03823 0.08316 0.22218 1.17439 0.81410 0.75592 0.51764 0.91870 0.93903 0.76346 0.01250 0.10880 0.23251 1.17439 0.81414 0.75635 0.51956 0.93593 0.91608 0.76823 0.15399 -0.02736 0.23403 0.50109 0.22898 0.50481 0.25277 0.49407 0.17189 0.51932 0.23763 0.51357 0.21628 0.47619 0.15373 0.51880 0.24715 0.51893 0.24756 0.51896 0.24467 0.47330 0.12214 2.8066 -1.4527 -0.3433 3.1788 -83.7260 -83.0970 -87.0723 8.0932 -2.5985 -0.7645 0.9058 1.5348 -2.4405 8.0932 -2.5985 -0.7645 93.6897 15.4994 -9.0638 42.3010 -22.6621 41.8132 18.9118 1.5009 -6.1880 8.1204 -3275.7216 -570.9783 -269.6687 26.9501 -96.0969 -74.9120 27.0925 19.2236 18.8525 -679.1409 -700.6117 -138.0399 -59.5870 1.1079 -32.5871 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 192.14819999999992 AuxInfo=1/0/N:13,11,12,9,10,6,7,8,2;3,4,5,1/E:(2,3)(4,5);(1,2)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.1;3.1,4.3/rA:23S3O1OOO1CC3C3C3C3C3C3C3HHHHHHHHHH/rB:;s1;s1;s1;;s2s6;s6;s8;s8;s9;s10;s11s12;s6;s6;s7;s9;s10;s4;s11;s12;s13;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.943531 0.000000 1.852436 4.315738 0.000000 1.822289 2.647705 2.805203 0.000000 1.604679 5.208537 2.797365 2.648925 0.000000 5.052063 2.463327 5.932759 3.338100 5.766255 0.000000 4.882443 1.263940 5.418851 3.322087 5.949702 1.517982 0.000000 5.630790 3.333154 6.265923 3.810094 6.113077 1.535580 2.460622 0.000000 7.040214 4.410012 7.587408 5.218054 7.506495 2.571337 3.347408 1.417625 0.000000 5.052031 3.667057 5.522941 3.310463 5.311487 2.550981 3.236509 1.419883 2.453063 0.000000 7.824643 5.489347 8.196213 6.030817 8.132359 3.868907 4.557217 2.454918 1.413393 2.832420 0.000000 6.099838 4.911614 6.336508 4.484500 6.166805 3.851831 4.474047 2.451169 2.824682 1.412393 2.447736 0.000000 7.420767 5.700167 7.647483 5.729765 7.549473 4.370497 5.019455 2.835208 2.448888 2.453347 1.414044 1.415042 0.000000 5.958056 3.243647 6.944609 4.328134 6.659616 1.105137 2.147628 2.181284 2.699181 3.436120 4.096791 4.611384 4.878237 0.000000 4.264573 2.624376 5.404266 2.653460 4.859284 1.102962 2.156277 2.184717 3.418463 2.717357 4.597945 4.100923 4.871264 1.806273 0.000000 5.912573 2.049076 6.281092 4.389765 7.030049 2.249377 1.113578 2.913937 3.354612 3.872185 4.530685 4.923381 5.200052 2.500110 3.126270 0.000000 7.661977 4.690504 8.289437 5.858732 8.232445 2.780367 3.483424 2.182657 1.097193 3.447834 2.178216 3.921821 3.441911 2.481591 3.740889 3.251942 0.000000 3.997797 3.355653 4.540365 2.325122 4.221302 2.737822 3.279997 2.180361 3.445092 1.098057 3.930443 2.187274 3.451922 3.758612 2.513230 4.137688 4.351037 0.000000 2.405865 1.646319 3.082201 1.031395 3.568185 2.907475 2.499348 3.586498 4.933804 3.387510 5.867873 4.644185 5.750186 3.876486 2.463824 3.523931 5.456120 2.620553 0.000000 8.907265 6.395072 9.256654 7.106572 9.225116 4.747093 5.390208 3.446248 2.177504 3.928038 1.095625 3.441773 2.180201 4.795386 5.545420 5.193828 2.505304 5.026051 6.900591 0.000000 6.057395 5.498824 6.139229 4.650998 5.932086 4.723475 5.266173 3.442225 3.920258 2.173604 3.440989 1.095586 2.180134 5.564858 4.804518 5.795078 5.017380 2.514429 4.978090 4.347999 0.000000 8.270467 6.714369 8.380604 6.649314 8.298648 5.466118 6.075789 3.930832 3.441951 3.445320 2.179995 2.181459 1.095636 5.954714 5.945856 6.208194 4.346786 4.357293 6.722117 2.512242 2.512653 0.000000 2.368476 4.725472 1.002045 3.006905 2.819343 6.103250 5.713406 6.194118 7.475665 5.259432 7.923416 5.882150 7.221315 7.167283 5.604694 6.570409 8.278119 4.288761 3.444629 8.982692 5.535284 7.860828 0.000000 1.1535979 0.2853740 0.2514592 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 154 154 154 154 154 MxSgAt= 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 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= 5253 NPrTT= 26408 LenC2= 4653 LenP2D= 15368. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 1.11D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 155 155 155 155 155 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -1008.17832300633 -1008.18483423839 -0.006511232067 -1008.61370930833 -0.428875069939 -1008.64876653156 -0.035057223226 -1008.71802507541 -0.069258543852 -1008.72368761844 -0.005662543034 -1008.72442412406 -0.000736505612 -1008.72460615870 -0.000182034645 -1008.72461645138 -0.000010292680 -1008.72461714442 -0.000000693043 -1008.72448203091 0.000135113511 -1008.72448224372 -0.000000212802 -1008.72448218407 0.000000059641 -1008.72448231076 -0.000000126688 -1008.72448231429 -0.000000003530 -1008.72448231445 -0.000000000162 -1008.72448231450 -0.000000000046 -1008.72448231452 -0.000000000016 -1008.72448231 18 1.006688267834e+03 -4.240083759381e+03 1.291782249526e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000785. IVT= 95384 IEndB= 95384 NGot= 939524096 MDV= 860533072 LenX= 860533072 LenY= 860507667 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.10418527e+00 -5.71522866e-01 -1.35071623e-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 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.056545619 -0.047899838 0.094181592 0.003929721 -0.021748701 -0.002274650 -0.003602783 -0.004151009 0.062134701 -0.082317195 -0.112754100 -0.142476445 -0.014175411 0.201981628 -0.011116041 -0.005117341 0.016846393 -0.010284278 0.061763822 -0.023043034 0.016057508 -0.008261248 0.001856025 -0.000842339 -0.001311679 0.004708121 -0.000890551 -0.002826786 -0.009205772 0.000327421 0.006099350 0.009305728 0.000268072 0.004808657 -0.008723632 0.002215807 0.010154605 -0.000844059 0.002405761 0.002027629 -0.006698673 0.002352474 -0.005032013 -0.001473712 0.002168743 -0.013474482 0.009451404 -0.010690441 -0.003196209 0.004239396 -0.001061142 -0.000347481 -0.001149885 -0.000006446 -0.002640458 0.000678857 -0.000521459 0.002535095 0.003681732 0.000291728 0.001973071 -0.003896872 0.000883678 0.004934225 -0.000064316 0.001235141 -0.012468708 -0.011095682 -0.004358831 0.201981628 0.039209100 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1008.87552466421 -1008.87554213519 -0.000017470983 -1008.87552464121 0.000017493984 -1008.87554256717 -0.000017925964 -1008.87554365461 -0.000001087437 -1008.87554369667 -0.000000042064 -1008.87554370343 -0.000000006758 -1008.87554370403 -0.000000000602 -1008.87554370414 -0.000000000107 -1008.87554370413 0.000000000004 -1008.87554370 10 1.004943806661e+03 -4.045725482199e+03 1.196841202013e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000785. IVT= 95384 IEndB= 95384 NGot= 939524096 MDV= 860533072 LenX= 860533072 LenY= 860507667 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.261114 -18.811637 -18.790793 -18.781146 -18.780779 -10.028817 -9.939334 -9.935665 -9.922754 -9.920513 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1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 0.74140 1.22681 0.98362 1.00214 1.22201 0.70908 1.79494 1.79251 1.79579 0.21072 0.21132 0.20937 0.65431 0.61900 0.67932 0.47147 0.46094 0.23292 1.13251 0.85923 0.97158 0.87058 1.04454 1.02448 1.30799 0.24938 0.32319 0.45473 1.13265 0.85921 0.96403 0.96047 1.22042 0.95939 1.16216 0.51625 0.32867 0.50232 1.13256 0.85927 0.95002 0.98108 0.98804 1.25774 1.11672 0.42228 0.57321 0.39159 1.13287 0.85889 0.98369 1.02170 1.21287 1.17695 0.87113 0.50828 0.49826 0.29005 1.17422 0.81416 0.72612 0.71164 0.91833 0.89886 0.88848 0.18513 0.18043 0.13725 1.17477 0.81394 0.80918 0.45324 0.78655 0.70262 0.94265 0.07329 0.10914 0.12387 1.17442 0.81404 0.75484 0.40170 0.88700 0.86167 0.82233 -0.17602 -0.04525 0.08087 1.17440 0.81408 0.75251 0.54830 0.90982 0.87418 0.82549 0.03723 0.22075 0.24213 1.17440 0.81402 0.75472 0.57312 0.95868 0.84360 0.80692 0.20529 0.09411 0.15159 1.17442 0.81416 0.75680 0.51785 0.93478 0.85388 0.81383 0.13580 0.07008 0.14618 1.17443 0.81414 0.75707 0.52487 0.91075 0.86918 0.82121 -0.03992 0.18318 0.20811 1.17443 0.81417 0.75684 0.53324 0.92772 0.85897 0.81252 0.07301 0.12164 0.15927 0.50736 0.25300 0.50483 0.22123 0.50999 0.27652 0.51603 0.25271 0.50706 0.17833 0.44033 0.16368 0.51558 0.25442 0.51504 0.25230 0.51535 0.25187 0.47319 0.15508 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 C C C C C C C C H H H H H H H H H H 0.982337 -0.238204 -0.605588 -0.672515 -0.554684 -0.634631 0.010759 0.424396 -0.398894 -0.376440 -0.217779 -0.223005 -0.231836 0.239638 0.273935 0.213488 0.231259 0.314607 0.395987 0.229999 0.232658 0.232787 0.371726 0.00000 1.67575557e+00 8.97452511e-01 1.07036285e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.2593 2.2811 2.7206 5.5450 -87.4494 -76.5015 -91.5497 -6.2527 -3.9552 8.5538 -2.2825 8.6654 -6.3828 -6.2527 -3.9552 8.5538 171.6144 57.2323 71.3770 40.6763 50.4934 34.6669 71.9575 33.0313 4.5238 9.8537 -3969.9378 -666.2696 -840.6568 -569.0902 -293.0386 -376.0629 -143.8734 -286.1802 -210.5552 -849.2284 -951.8815 -235.9281 -30.3907 -36.4817 -164.4609 0 -1008.8755437 5.951E-9 7.774E-5 -1.697018,6.442505,-4.745487,-4.6487175,-2.9405941,6.3595316 C01 [X(C8H10O4S1)] 1.6757556 0.8974525 1.0703629 @ 0.000348300 0.000072958 0.000227071 0.000004312 -0.000011676 0.000197905 -0.000039126 0.000029940 -0.000020343 -0.000208363 -0.000040099 0.000078544 -0.000065656 -0.000056403 -0.000187622 -0.000045256 0.000060940 0.000074612 -0.000080196 -0.000113629 -0.000183419 0.000064224 -0.000025847 0.000009316 -0.000014877 0.000019462 -0.000008860 -0.000014565 -0.000001882 0.000022686 0.000011557 -0.000012184 -0.000000273 0.000000533 -0.000005070 -0.000005164 0.000005476 -0.000001950 0.000002643 -0.000001995 -0.000028793 0.000005974 -0.000001307 0.000011211 -0.000006474 0.000013580 0.000071637 -0.000039009 -0.000005081 0.000001582 0.000002174 0.000002004 0.000004504 -0.000005767 0.000005967 0.000027110 -0.000150071 0.000003378 0.000004595 0.000002279 0.000001806 -0.000004646 -0.000000039 0.000003896 -0.000001837 0.000000884 0.000011389 0.000000077 -0.000017050 192.14819999999992 AuxInfo=1/0/N:13,11,12,9,10,6,7,8,2;3,4,5,1/E:(2,3)(4,5);(1,2)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.1;3.1,4.3/rA:23S3O1OOO1CC3C3C3C3C3C3C3HHHHHHHHHH/rB:;s1;s1;s1;;s2s6;s6;s8;s8;s9;s10;s11s12;s6;s6;s7;s9;s10;s4;s11;s12;s13;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000242678 EM64L-G09RevD.01 16-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C8H10O4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 192.14819999999992 0 1 AuxInfo=1/0/N:13,11,12,9,10,6,7,8,2;3,4,5,1/E:(2,3)(4,5);(1,2)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.1;3.1,4.3/rA:23S3O1OOO1CC3C3C3C3C3C3C3HHHHHHHHHH/rB:;s1;s1;s1;;s2s6;s6;s8;s8;s9;s10;s11s12;s6;s6;s7;s9;s10;s4;s11;s12;s13;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10355.inp" -scrdir="/scratch/" chk=000242678-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 000242678 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 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 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 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000278 0.000088 0.085636 0.025915 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.120409e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 835.0649420214 158 364 158 53 53 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 0 192.14819999999992 AuxInfo=1/0/N:13,11,12,9,10,6,7,8,2;3,4,5,1/E:(2,3)(4,5);(1,2)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.1;3.1,4.3/rA:23S3O1OOO1CC3C3C3C3C3C3C3HHHHHHHHHH/rB:;s1;s1;s1;;s2s6;s6;s8;s8;s9;s10;s11s12;s6;s6;s7;s9;s10;s4;s11;s12;s13;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.943530 0.000000 1.852437 4.315738 0.000000 1.822289 2.647704 2.805202 0.000000 1.604678 5.208537 2.797365 2.648925 0.000000 5.052063 2.463328 5.932759 3.338100 5.766255 0.000000 4.882443 1.263940 5.418851 3.322087 5.949701 1.517982 0.000000 5.630790 3.333154 6.265923 3.810094 6.113077 1.535580 2.460622 0.000000 7.040214 4.410012 7.587408 5.218054 7.506494 2.571336 3.347408 1.417624 0.000000 5.052031 3.667057 5.522941 3.310463 5.311487 2.550981 3.236510 1.419883 2.453063 0.000000 7.824643 5.489348 8.196213 6.030817 8.132359 3.868907 4.557217 2.454918 1.413394 2.832420 0.000000 6.099837 4.911614 6.336507 4.484500 6.166804 3.851831 4.474047 2.451169 2.824682 1.412393 2.447737 0.000000 7.420767 5.700168 7.647483 5.729766 7.549473 4.370497 5.019455 2.835208 2.448888 2.453347 1.414044 1.415043 0.000000 5.958056 3.243648 6.944609 4.328134 6.659616 1.105137 2.147628 2.181284 2.699181 3.436120 4.096791 4.611385 4.878238 0.000000 4.264573 2.624376 5.404266 2.653460 4.859284 1.102962 2.156276 2.184717 3.418462 2.717357 4.597945 4.100923 4.871264 1.806272 0.000000 5.912573 2.049077 6.281091 4.389765 7.030049 2.249378 1.113578 2.913937 3.354612 3.872185 4.530686 4.923381 5.200052 2.500111 3.126270 0.000000 7.661977 4.690504 8.289436 5.858731 8.232445 2.780367 3.483424 2.182657 1.097193 3.447834 2.178216 3.921821 3.441911 2.481592 3.740888 3.251942 0.000000 3.997797 3.355654 4.540365 2.325122 4.221302 2.737822 3.279998 2.180362 3.445091 1.098057 3.930444 2.187273 3.451922 3.758613 2.513231 4.137689 4.351037 0.000000 2.405865 1.646318 3.082201 1.031395 3.568185 2.907475 2.499347 3.586498 4.933804 3.387510 5.867873 4.644185 5.750187 3.876486 2.463824 3.523931 5.456120 2.620554 0.000000 8.907265 6.395072 9.256653 7.106571 9.225115 4.747092 5.390208 3.446248 2.177505 3.928037 1.095624 3.441773 2.180200 4.795386 5.545419 5.193828 2.505303 5.026050 6.900591 0.000000 6.057394 5.498824 6.139229 4.650997 5.932085 4.723475 5.266173 3.442225 3.920258 2.173604 3.440990 1.095586 2.180134 5.564859 4.804518 5.795078 5.017380 2.514428 4.978090 4.347999 0.000000 8.270467 6.714370 8.380604 6.649314 8.298648 5.466118 6.075790 3.930833 3.441952 3.445321 2.179995 2.181460 1.095636 5.954714 5.945857 6.208194 4.346786 4.357292 6.722118 2.512241 2.512654 0.000000 2.368476 4.725471 1.002045 3.006904 2.819343 6.103249 5.713405 6.194118 7.475664 5.259432 7.923416 5.882149 7.221315 7.167283 5.604694 6.570409 8.278118 4.288761 3.444628 8.982691 5.535284 7.860828 0.000000 C8H10O4S 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 0 192.14819999999992 AuxInfo=1/0/N:13,11,12,9,10,6,7,8,2;3,4,5,1/E:(2,3)(4,5);(1,2)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.1;3.1,4.3/rA:23S3O1OOO1CC3C3C3C3C3C3C3HHHHHHHHHH/rB:;s1;s1;s1;;s2s6;s6;s8;s8;s9;s10;s11s12;s6;s6;s7;s9;s10;s4;s11;s12;s13;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;; 1.1535979 0.2853741 0.2514592 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= 5253 NPrTT= 26408 LenC2= 4653 LenP2D= 15368. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 1.11D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 155 155 155 155 155 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -1008.34152195468 -1007.84700910214 0.494512852541 -1007.66783344963 0.179175652514 -1007.83959124373 -0.171757794105 -1008.83067031709 -0.991079073358 -1008.81530511859 0.015365198502 -1008.77477263482 0.040532483768 -1008.87222422968 -0.097451594860 -1008.87510973649 -0.002885506806 -1008.87538877632 -0.000279039831 -1008.87543909455 -0.000050318235 -1008.87544259295 -0.000003498401 -1008.87557635132 -0.000133758368 -1008.87555732602 0.000019025305 -1008.87557626323 -0.000018937216 -1008.87557725710 -0.000000993872 -1008.87557734548 -0.000000088373 -1008.87557735020 -0.000000004719 -1008.87557735109 -0.000000000893 -1008.87557735115 -0.000000000063 -1008.87557735116 -0.000000000007 -1008.87557735 21 1.004943965923e+03 -4.045725928436e+03 1.196841443141e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=81001045. IVT= 95644 IEndB= 95644 NGot= 939524096 MDV= 860532812 LenX= 860532812 LenY= 860507407 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 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= 939523704 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=80912356. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 7.73D-15 1.39D-09 XBig12= 3.31D+02 6.67D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 7.73D-15 1.39D-09 XBig12= 1.43D+02 2.28D+00. 69 vectors produced by pass 2 Test12= 7.73D-15 1.39D-09 XBig12= 7.66D-01 1.77D-01. 69 vectors produced by pass 3 Test12= 7.73D-15 1.39D-09 XBig12= 1.34D-03 6.99D-03. 51 vectors produced by pass 4 Test12= 7.73D-15 1.39D-09 XBig12= 5.16D-07 9.70D-05. 8 vectors produced by pass 5 Test12= 7.73D-15 1.39D-09 XBig12= 2.56D-11 7.81D-07. 3 vectors produced by pass 6 Test12= 7.73D-15 1.39D-09 XBig12= 5.05D-15 1.73D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-14 Solved reduced A of dimension 338 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 125.69 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 165.130 1.956 127.275 0.440 -4.706 84.660 305.455 21.043 259.983 -0.662 9.125 191.833 (Enter /mnt/data/applications/G09/g09/l716.exe) PT843.600S 2018-01-16T21:46:48.000+01:00 -88.26110 -18.81164 -18.79079 -18.78114 -18.78078 -10.02882 -9.93933 -9.93566 -9.92275 -9.92051 -9.91893 -9.91745 -9.91360 -7.85280 -5.87313 -5.87263 -5.86599 -1.00075 -0.97815 -0.90729 -0.89773 -0.79502 -0.73598 -0.68709 -0.66273 -0.63916 -0.56820 -0.55893 -0.53814 -0.48675 -0.47585 -0.45542 -0.44108 -0.42764 -0.42210 -0.41227 -0.39714 -0.39126 -0.38499 -0.36413 -0.35998 -0.35474 -0.33483 -0.31980 -0.31634 -0.31048 -0.27505 -0.26811 -0.25545 -0.24879 -0.24020 -0.23899 -0.23121 -0.11668 -0.09015 -0.08170 -0.05140 -0.04763 -0.01417 0.05999 0.07690 0.07971 0.08568 0.10135 0.10710 0.12076 0.12953 0.14222 0.14366 0.15470 0.17602 0.18887 0.20991 0.21373 0.22597 0.25093 0.26097 0.27739 0.28015 0.30031 0.30306 0.31881 0.32834 0.33555 0.34024 0.35898 0.37333 0.38251 0.38772 0.39530 0.40385 0.41437 0.42106 0.44651 0.45611 0.45964 0.46289 0.46916 0.48359 0.50697 0.51532 0.52877 0.55339 0.56890 0.59118 0.60330 0.60804 0.61845 0.64237 0.67104 0.68309 0.70054 0.71341 0.71845 0.74315 0.75794 0.77190 0.79875 0.82097 0.88609 0.90163 0.91447 0.92288 0.95545 0.97914 0.98908 1.00559 1.01974 1.04666 1.09218 1.11258 1.12621 1.17264 1.22989 1.25844 1.28013 1.36527 1.41666 1.48048 1.58084 1.68273 4.98041 5.00383 5.04326 7.11135 22.26607 22.41900 22.52965 22.54048 22.60314 22.63595 22.66120 22.76528 41.34041 41.39127 41.45161 41.50799 191.30667 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 C C C C C C C C H H H H H H H H H H 0.982297 -0.238203 -0.605573 -0.672504 -0.554671 -0.634609 0.010722 0.424638 -0.398952 -0.376585 -0.217775 -0.223078 -0.231790 0.239629 0.273902 0.213500 0.231280 0.314611 0.395990 0.230005 0.232675 0.232764 0.371727 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 S O O O O C C C C C C C C 0.982297 -0.238203 -0.233847 -0.276514 -0.554671 -0.121077 0.224222 0.424638 -0.167671 -0.061974 0.012230 0.009597 0.000974 0.00000 1.97133161e+00 9.27588436e-01 1.10425592e-01 1.65130061e+02 1.95605535e+00 1.27275004e+02 4.40357674e-01 -4.70617704e+00 8.46603714e+01 -7.8639 -0.0016 -0.0009 0.0017 6.0673 7.8000 23.5720 25.4842 39.4895 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 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