Gaussian 09 GINC-KIMIK2033 CBGUSER 000283735 EM64L-G09RevD.01 27-Mar-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 339.71439999999984 0 1 AuxInfo=1/0/N:17,19,18,21,20,13,12,15,16,14,1,11,10,9,8,6,7,4,5,3,2/E:(16,17)(18,19)/CRV:1.3,4.2,5.2,6.3,7.3,8.3,9.3,10.3,12.1,13.1,16.1,17.1,18.1,19.1/rA:26ClSSO1O1O1O1NNN1N1C3C3C3C3C3C3CCC2C2HHHHH/rB:;;;;;;s4s5;s6s7;;;;;s8s12;s9s12;s1s13s14;s13s15;s2s12;s3s13;s2s10;s3s11;s17;s18;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13644.inp" -scrdir="/scratch/" chk=000283735.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 000283735 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 35 32 32 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 34.9688527 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 2 2 3 3 4 5 6 7 8 9 10 11 12 12 12 13 13 13 14 15 17 18 18 19 19 16 18 20 19 21 8 8 9 9 14 15 20 21 14 15 18 16 17 19 16 17 22 23 24 25 26 1.7026 1.818 1.6949 1.8292 1.6933 1.2149 1.2095 1.2168 1.2174 1.4989 1.4874 1.1534 1.1541 1.4149 1.4094 1.4863 1.4107 1.398 1.4881 1.4022 1.4067 1.1035 1.1215 1.1185 1.1102 1.1119 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 19 4 4 5 6 6 7 14 14 15 16 16 17 8 8 12 9 9 12 1 1 13 13 13 15 2 2 2 12 12 23 3 3 3 13 13 25 2 3 8 8 8 9 9 9 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 21 5 14 14 7 15 15 15 18 18 17 19 19 12 16 16 12 17 17 13 14 14 15 22 22 12 23 24 23 24 24 13 25 26 25 26 26 102.0014 100.9779 126.8529 116.2753 116.8651 125.2431 116.3745 118.3773 116.9531 119.5867 123.455 118.0796 122.4584 119.4619 119.503 118.7386 121.7582 123.0615 115.6097 121.3287 120.1748 119.2163 120.6077 121.2659 119.9578 118.7761 105.7771 111.6901 110.2188 110.5205 114.7517 104.0277 104.0792 110.9479 110.6857 114.0854 111.9854 105.1917 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A39 A40 A41 A42 2 3 2 3 20 21 20 21 10 11 10 11 4 26 4 26 -1 -1 -2 -2 182.0335 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 182.7147 182.7206 178.7546 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 20 20 20 21 21 21 4 4 5 5 6 6 7 7 15 15 18 18 14 14 18 18 14 14 14 15 15 15 17 17 19 19 16 16 19 19 16 16 16 17 17 17 8 8 12 12 9 9 12 12 2 2 2 3 3 3 8 8 8 8 9 9 9 9 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 19 19 19 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15 15 18 18 18 18 18 18 16 16 16 16 17 17 17 17 19 19 19 19 19 19 16 16 16 16 17 17 17 17 12 23 24 13 25 26 12 16 12 16 12 17 12 17 8 16 8 16 9 17 9 17 2 23 24 2 23 24 1 14 1 14 15 22 15 22 3 25 26 3 25 26 1 13 1 13 13 22 13 22 146.3993 26.1077 -89.0102 -176.7147 60.1565 -56.2334 -49.7065 130.1325 131.1704 -48.9906 -157.9317 21.9605 22.8459 -157.2619 -179.6687 0.4973 -0.4675 179.6985 -179.8808 0.233 0.9518 -178.9344 -57.2131 63.8397 -178.9305 121.9334 -117.0137 0.216 -179.4862 0.1171 0.4455 -179.9512 0.6093 -179.2845 -179.3245 0.7817 -100.9966 20.0578 139.3999 78.9341 -160.0114 -40.6693 -0.9109 179.4821 178.9243 -0.6827 179.3068 -0.7982 -0.799 179.0961 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 128 156 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11026 NPrTT= 55731 LenC2= 9081 LenP2D= 28276. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 2.30D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 Using GEDIIS/GDIIS optimizer. local minimum Step number 77 out of a maximum of 128 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00091 0.00340 0.00509 0.00585 0.00595 0.01221 0.01496 0.01579 0.01748 0.01797 0.01957 0.02066 0.02273 0.02833 0.02979 0.03502 0.04942 0.05210 0.06030 0.06523 0.06922 0.07030 0.07879 0.09936 0.09954 0.11130 0.11384 0.13667 0.14374 0.15807 0.17637 0.21254 0.21577 0.22627 0.23388 0.23674 0.24511 0.24746 0.24894 0.25205 0.25529 0.25674 0.26462 0.28105 0.28793 0.30563 0.31365 0.31826 0.32347 0.32518 0.32713 0.33038 0.33351 0.33740 0.35086 0.35856 0.36247 0.36609 0.39989 0.41290 0.44619 0.45041 0.45843 0.51796 0.56137 0.72483 0.73206 0.87067 0.96225 0.96809 1.31965 1.34005 RFO step: Lambda=-6.66183190D-08. 1 2 0.00068514 0.00000024 0.00000020 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 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 3.40187 3.66521 3.29212 3.68470 3.29030 2.43660 2.42157 2.42872 2.43761 2.82367 2.83350 2.26653 2.26660 2.69075 2.69159 2.85212 2.68362 2.66381 2.83750 2.66636 2.66230 2.06686 2.07869 2.06661 2.07676 2.07668 1.72570 1.71957 2.19062 2.04407 2.04848 2.16388 2.04108 2.07742 2.00832 2.10636 2.16665 2.05073 2.13977 2.09267 2.06626 2.06655 2.15028 2.14890 1.99853 2.13553 2.08333 2.09978 2.09991 2.12084 2.09748 2.06487 1.94704 1.78932 1.86840 1.96027 1.95916 1.93053 1.88892 1.84717 1.85536 1.97273 1.95545 1.93635 3.15593 3.17368 3.07756 3.12402 -1.00996 -3.11123 1.13966 2.97429 0.85487 -1.20532 -1.09482 2.06123 2.04290 -1.08424 -2.73322 0.43093 0.44975 -2.66929 -3.09246 0.03393 -0.01375 3.11265 -3.12012 -0.00282 0.08681 -3.07908 -1.31139 0.68638 2.87476 1.76138 -2.52403 -0.33566 -3.11129 0.01104 0.02605 -3.13480 0.01913 -3.12463 -3.11833 0.02109 -1.52993 0.51002 2.71326 1.60731 -2.63592 -0.43268 -0.07371 3.08732 3.08308 -0.03907 3.09561 -0.04385 -0.02362 3.12011 0.00001 -0.00004 0.00001 0.00001 -0.00001 0.00009 -0.00007 0.00001 0.00008 0.00002 -0.00006 0.00000 0.00001 0.00003 0.00000 0.00002 0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00003 0.00001 0.00002 -0.00003 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00004 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00002 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00003 -0.00008 0.00000 -0.00005 0.00000 0.00006 -0.00002 0.00000 0.00005 0.00001 -0.00007 0.00000 0.00000 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00003 0.00003 -0.00002 0.00003 -0.00001 0.00001 -0.00004 0.00003 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00004 -0.00001 -0.00003 0.00002 -0.00003 0.00000 0.00002 -0.00002 0.00000 0.00006 0.00000 0.00001 -0.00002 0.00002 -0.00008 -0.00001 0.00000 0.00004 0.00000 -0.00001 -0.00002 -0.00006 0.00003 -0.00062 0.00000 0.00105 0.00103 0.00112 0.00062 0.00062 0.00063 0.00050 0.00048 0.00054 0.00052 -0.00035 -0.00027 -0.00033 -0.00025 -0.00004 -0.00002 0.00001 0.00004 0.00010 0.00001 0.00005 -0.00004 0.00000 0.00004 -0.00007 0.00006 0.00010 -0.00001 0.00005 -0.00002 0.00003 -0.00004 0.00001 -0.00001 0.00003 0.00001 -0.00039 -0.00040 -0.00043 -0.00041 -0.00042 -0.00045 -0.00002 0.00005 -0.00004 0.00002 -0.00009 -0.00007 -0.00001 0.00001 -0.00001 -0.00019 0.00007 0.00010 -0.00002 0.00010 -0.00007 -0.00001 0.00008 0.00002 -0.00012 -0.00001 0.00000 0.00005 -0.00005 0.00003 0.00005 -0.00002 -0.00004 0.00000 0.00004 0.00000 0.00002 0.00001 0.00000 0.00000 -0.00011 0.00001 -0.00003 -0.00007 0.00011 0.00001 0.00007 -0.00009 0.00004 0.00003 -0.00007 0.00000 0.00001 -0.00001 0.00004 0.00001 -0.00005 -0.00004 0.00005 0.00000 -0.00008 0.00006 0.00002 -0.00001 0.00001 0.00000 -0.00006 0.00006 0.00012 -0.00001 0.00003 -0.00015 -0.00002 -0.00009 0.00003 0.00003 0.00003 0.00001 -0.00002 -0.00003 -0.00061 -0.00001 -0.00139 -0.00139 -0.00130 -0.00100 -0.00098 -0.00096 0.00051 0.00041 0.00062 0.00051 0.00083 0.00096 0.00090 0.00104 -0.00030 -0.00019 -0.00033 -0.00022 0.00043 0.00028 0.00045 0.00031 0.00065 0.00069 0.00051 0.00062 0.00066 0.00049 0.00016 0.00016 0.00006 0.00006 -0.00006 -0.00012 0.00003 -0.00003 0.00037 0.00026 0.00033 0.00027 0.00016 0.00022 0.00008 0.00008 -0.00003 -0.00003 -0.00030 -0.00024 -0.00017 -0.00011 0.00002 -0.00027 0.00007 0.00006 -0.00002 0.00016 -0.00009 -0.00001 0.00012 0.00003 -0.00019 -0.00001 0.00000 0.00006 -0.00005 0.00004 0.00005 -0.00003 -0.00003 -0.00003 0.00005 0.00000 0.00003 0.00000 0.00000 0.00000 -0.00012 0.00002 -0.00003 -0.00010 0.00014 -0.00001 0.00010 -0.00010 0.00006 -0.00001 -0.00004 0.00000 0.00002 -0.00002 0.00003 0.00002 -0.00006 -0.00001 0.00004 -0.00003 -0.00006 0.00003 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00007 0.00013 -0.00002 0.00006 -0.00023 -0.00003 -0.00010 0.00007 0.00004 0.00002 -0.00001 -0.00007 0.00000 -0.00122 -0.00001 -0.00035 -0.00036 -0.00019 -0.00038 -0.00035 -0.00033 0.00102 0.00089 0.00116 0.00104 0.00047 0.00070 0.00057 0.00079 -0.00034 -0.00021 -0.00031 -0.00018 0.00053 0.00029 0.00050 0.00026 0.00065 0.00072 0.00045 0.00069 0.00076 0.00048 0.00021 0.00014 0.00009 0.00002 -0.00005 -0.00013 0.00007 -0.00001 -0.00002 -0.00014 -0.00010 -0.00015 -0.00026 -0.00023 0.00006 0.00013 -0.00007 0.00000 -0.00039 -0.00032 -0.00017 -0.00010 3.40189 3.66494 3.29219 3.68476 3.29028 2.43676 2.42148 2.42871 2.43773 2.82370 2.83332 2.26652 2.26660 2.69081 2.69154 2.85216 2.68366 2.66378 2.83746 2.66633 2.66235 2.06686 2.07873 2.06661 2.07675 2.07668 1.72557 1.71958 2.19059 2.04397 2.04862 2.16388 2.04118 2.07732 2.00837 2.10635 2.16661 2.05073 2.13980 2.09265 2.06629 2.06657 2.15023 2.14889 1.99856 2.13550 2.08328 2.09982 2.09993 2.12085 2.09747 2.06487 1.94704 1.78939 1.86853 1.96025 1.95921 1.93030 1.88888 1.84707 1.85543 1.97276 1.95547 1.93634 3.15586 3.17368 3.07633 3.12400 -1.01031 -3.11159 1.13947 2.97391 0.85452 -1.20565 -1.09380 2.06212 2.04406 -1.08321 -2.73274 0.43163 0.45032 -2.66850 -3.09280 0.03373 -0.01406 3.11247 -3.11958 -0.00253 0.08731 -3.07881 -1.31073 0.68711 2.87521 1.76207 -2.52328 -0.33517 -3.11109 0.01118 0.02614 -3.13479 0.01908 -3.12477 -3.11826 0.02107 -1.52996 0.50988 2.71315 1.60716 -2.63618 -0.43291 -0.07365 3.08745 3.08300 -0.03908 3.09522 -0.04416 -0.02379 3.12001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000093 0.000018 0.003255 0.000685 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.101441e-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 R24 R25 R26 1 2 2 3 3 4 5 6 7 8 9 10 11 12 12 12 13 13 13 14 15 17 18 18 19 19 16 18 20 19 21 8 8 9 9 14 15 20 21 14 15 18 16 17 19 16 17 22 23 24 25 26 1.8002 1.9395 1.7421 1.9499 1.7412 1.2894 1.2814 1.2852 1.2899 1.4942 1.4994 1.1994 1.1994 1.4239 1.4243 1.5093 1.4201 1.4096 1.5015 1.411 1.4088 1.0937 1.1 1.0936 1.099 1.0989 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 18 19 4 4 5 6 6 7 14 14 15 16 16 17 8 8 12 9 9 12 1 1 13 13 13 15 2 2 2 12 12 23 3 3 3 13 13 25 2 3 8 8 8 9 9 9 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 21 5 14 14 7 15 15 15 18 18 17 19 19 12 16 16 12 17 17 13 14 14 15 22 22 12 23 24 23 24 24 13 25 26 25 26 26 98.8751 98.5238 125.5133 117.1168 117.3694 123.9813 116.9451 119.0275 115.068 120.6856 124.1398 117.4984 122.6 119.9011 118.3877 118.4045 123.2022 123.1228 114.5071 122.357 119.3662 120.3088 120.3157 121.5149 120.1768 118.3081 111.5573 102.5206 107.0513 112.3152 112.2514 110.6112 108.2269 105.835 106.304 113.029 112.0388 110.9446 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A39 A40 A41 2 3 2 20 21 20 10 11 10 4 26 4 -1 -1 -2 180.8217 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 181.8383 176.3309 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 20 20 20 21 21 21 4 4 5 5 6 6 7 7 15 15 18 18 14 14 18 18 14 14 14 15 15 15 17 17 19 19 16 16 19 19 16 16 16 17 17 17 8 8 12 12 9 9 12 2 2 2 3 3 3 8 8 8 8 9 9 9 9 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 18 18 18 19 19 19 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15 15 18 18 18 18 18 18 16 16 16 16 17 17 17 17 19 19 19 19 19 19 16 16 16 16 17 17 17 12 23 24 13 25 26 12 16 12 16 12 17 12 17 8 16 8 16 9 17 9 17 2 23 24 2 23 24 1 14 1 14 15 22 15 22 3 25 26 3 25 26 1 13 1 13 13 22 13 -57.8667 -178.2604 65.2976 170.4141 48.9806 -69.0599 -62.7285 118.0997 117.0493 -62.1225 -156.6017 24.6906 25.7685 -152.9391 -177.1851 1.9443 -0.7877 178.3417 -178.7695 -0.1615 4.974 -176.4181 -75.137 39.3267 164.7116 100.9197 -144.6165 -19.2316 -178.264 0.6325 1.4925 -179.611 1.0962 -179.0284 -178.6671 1.2082 -87.6588 29.2221 155.4581 92.0921 -151.027 -24.791 -4.2235 176.8905 176.6473 -2.2388 177.3654 -2.5122 -1.3533 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 339.71439999999984 AuxInfo=1/0/N:17,19,18,21,20,13,12,15,16,14,1,11,10,9,8,6,7,4,5,3,2/E:(16,17)(18,19)/CRV:1.3,4.2,5.2,6.3,7.3,8.3,9.3,10.3,12.1,13.1,16.1,17.1,18.1,19.1/rA:26ClSSO1O1O1O1NNN1N1C3C3C3C3C3C3CCC2C2HHHHH/rB:;;;;;;s4s5;s6s7;;;;;s8s12;s9s12;s1s13s14;s13s15;s2s12;s3s13;s2s10;s3s11;s17;s18;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.406201 0.000000 3.984764 7.587956 0.000000 3.913027 3.036549 6.485057 0.000000 2.803766 3.349738 6.326549 2.168298 0.000000 6.560052 5.339778 5.482303 6.451353 6.828825 0.000000 6.690923 4.216661 6.374987 5.310325 6.269700 2.161528 0.000000 2.959043 2.881256 5.859749 1.214910 1.209499 6.046437 5.284747 0.000000 5.978953 4.354661 5.435742 5.345715 5.945747 1.216821 1.217364 5.063003 0.000000 7.312898 2.847268 9.807966 3.769911 4.774221 7.743793 6.087349 4.373657 6.635217 0.000000 5.935746 10.180481 2.846514 9.126946 8.612781 7.684127 8.971168 8.387642 7.929789 12.508684 0.000000 4.012299 2.642677 5.105746 2.905205 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5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 0.74384 1.22400 0.97509 1.00852 1.09901 0.92410 1.80093 1.78622 1.80136 0.22646 0.22782 0.22694 0.91166 0.72297 0.91077 0.81579 0.55226 0.90246 0.74105 1.22733 0.97786 1.00694 1.09746 0.80384 1.79495 1.80499 1.79668 0.21089 0.20909 0.21088 0.66380 0.79470 0.68302 0.43678 0.67400 0.50926 0.74107 1.22731 0.97797 1.00743 1.10581 0.78557 1.78806 1.81213 1.79560 0.21214 0.20798 0.21097 0.57419 0.88556 0.66986 0.26005 0.88306 0.47576 1.13262 0.85887 0.98496 0.91470 1.04521 1.29799 1.00146 0.27561 0.39828 0.22311 1.13264 0.85883 0.98930 0.90823 1.17895 1.12420 1.03434 0.35748 0.28401 0.23977 1.13261 0.85890 0.98492 0.90831 1.14136 1.13334 1.07181 0.31547 0.27785 0.32325 1.13260 0.85891 0.98259 0.91200 0.96499 1.37563 1.01144 0.21057 0.42345 0.29508 1.15948 0.83057 0.89550 0.57557 1.00167 1.01004 0.97512 0.25171 0.20210 0.09547 1.15948 0.83054 0.89888 0.56368 0.98353 1.01965 0.98424 0.14619 0.17011 0.21474 1.16042 0.82958 0.95789 0.71258 1.00068 0.89713 0.82904 0.15422 0.19299 0.18412 1.16041 0.82959 0.95745 0.71085 1.06956 0.86326 0.79463 0.12784 0.21594 0.18829 1.17433 0.81381 0.75444 0.38313 0.91877 0.90739 0.77840 -0.10678 -0.11298 0.20294 1.17430 0.81390 0.74993 0.35138 0.90135 0.91209 0.80410 -0.18181 -0.37013 0.20069 1.17429 0.81370 0.75794 0.34372 0.88523 0.83831 0.87108 -0.22407 -0.14683 0.16516 1.17431 0.81377 0.75805 0.43263 0.92704 0.81022 0.85724 -0.11343 -0.05486 0.19702 1.17432 0.81372 0.74062 0.77632 0.93005 0.85625 0.82480 0.29008 0.09122 0.25030 1.17436 0.81388 0.75350 0.61327 0.91730 0.95873 0.74469 0.17765 0.17922 0.19448 1.17417 0.81409 0.70507 0.89252 0.84680 0.98033 0.88048 0.08711 0.37994 0.14763 1.17421 0.81412 0.71065 0.88183 0.86219 0.99232 0.84310 0.07218 0.37935 0.11556 1.17447 0.81397 0.79017 0.40996 0.91115 0.85692 0.85372 0.16499 0.20138 0.19897 1.17447 0.81399 0.79076 0.42650 0.94929 0.82992 0.84373 0.14953 0.21995 0.21171 0.49969 0.19686 0.48689 0.16879 0.49228 0.13416 0.49975 0.18480 0.50144 0.18699 -2.4542 -1.4356 -1.2960 3.1247 -195.4677 -160.0198 -138.9844 -12.2369 0.3761 0.3414 -30.6437 4.8042 25.8396 -12.2369 0.3761 0.3414 166.4992 -29.7779 7.8990 -35.2782 -75.6494 -30.5177 5.8956 -25.4012 -1.7490 -3.9223 -11496.8984 -2949.1723 -449.6383 -731.7529 30.2758 -325.7278 157.9269 125.7213 139.6572 -1916.4516 -1367.0920 -533.5272 -2.7051 14.8218 -89.0776 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 339.71439999999984 AuxInfo=1/0/N:17,19,18,21,20,13,12,15,16,14,1,11,10,9,8,6,7,4,5,3,2/E:(16,17)(18,19)/CRV:1.3,4.2,5.2,6.3,7.3,8.3,9.3,10.3,12.1,13.1,16.1,17.1,18.1,19.1/rA:26ClSSO1O1O1O1NNN1N1C3C3C3C3C3C3CCC2C2HHHHH/rB:;;;;;;s4s5;s6s7;;;;;s8s12;s9s12;s1s13s14;s13s15;s2s12;s3s13;s2s10;s3s11;s17;s18;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.008790 0.000000 3.839293 8.061269 0.000000 3.890425 3.875910 6.455214 0.000000 3.101897 3.723517 6.490992 2.285654 0.000000 6.718890 5.189882 5.919779 6.663485 6.841456 0.000000 6.863063 4.138389 6.733365 5.520392 6.305841 2.273525 0.000000 3.041553 3.469122 5.892637 1.289394 1.281439 6.108338 5.359156 0.000000 6.094886 4.234478 5.791193 5.502566 5.919378 1.285221 1.289927 5.074420 0.000000 6.897324 2.940975 8.041518 6.215477 5.563344 3.838085 4.031731 5.428178 3.626387 0.000000 5.553788 10.546053 2.940146 8.965692 8.554562 8.274066 9.472620 8.267553 8.404391 10.201277 0.000000 4.139643 2.861980 5.340671 3.029911 3.432198 3.663930 2.950072 2.506636 2.571186 3.865393 8.025224 0.000000 2.786525 5.389884 2.808574 4.680660 4.343233 4.119846 4.809205 3.808642 3.773726 5.334824 5.196406 2.908099 0.000000 2.791996 3.509172 4.791766 2.377308 2.373883 4.758713 4.338022 1.494224 3.818920 4.728932 7.312870 1.423883 2.455688 0.000000 4.601920 3.818052 4.787111 4.365540 4.607957 2.376246 2.406076 3.778333 1.499425 3.755617 7.438675 1.424328 2.459271 2.403065 0.000000 1.800190 4.752998 3.599267 3.432055 3.016954 4.959229 5.096083 2.495875 4.296365 5.405611 5.945138 2.493715 1.420109 1.410978 2.802463 0.000000 4.083020 4.966567 3.606631 5.027938 4.966368 2.719505 3.582344 4.276519 2.446543 4.538768 6.106598 2.482212 1.409628 2.783401 1.408828 2.419161 0.000000 5.329412 1.939547 6.790919 3.016140 3.784649 4.304193 2.866096 2.904616 3.092609 3.786086 9.518248 1.509275 4.416009 2.549269 2.592201 3.865703 3.885476 0.000000 3.126907 6.821261 1.949860 5.941705 5.426114 5.014011 6.078623 5.057731 4.958060 6.481562 3.782624 4.409206 1.501539 3.849228 3.826384 2.563010 2.520308 5.917371 0.000000 6.385630 1.742113 7.905911 5.182343 4.683898 4.174411 3.783293 4.499329 3.581659 1.199394 10.232988 3.161701 5.147896 4.013435 3.473769 4.935098 4.474925 2.799893 6.453448 0.000000 4.699410 9.488823 1.741154 7.900326 7.631903 7.252725 8.332478 7.239808 7.300127 9.252536 1.199431 6.895875 4.124508 6.230492 6.316788 4.900194 5.018567 8.380001 2.799999 9.227022 0.000000 4.960926 5.784067 3.694980 6.101464 6.030811 2.334708 3.804939 5.369407 2.581358 4.876553 5.972820 3.453463 2.175614 3.876501 2.154638 3.420716 1.093734 4.744930 2.731361 5.046076 4.949300 0.000000 5.362617 2.428349 7.109192 2.293326 3.602174 5.295474 3.689837 2.627576 4.042270 4.788279 9.863837 2.179144 4.939727 2.765632 3.437168 4.149325 4.624206 1.099997 6.420280 3.714514 8.719000 5.554062 0.000000 6.236793 2.490329 7.214446 3.958798 4.877055 3.904360 2.060666 3.966475 2.689150 3.820203 10.007318 2.173456 4.960046 3.455097 2.752145 4.657191 4.152981 1.093604 6.434155 2.991242 8.849270 4.828980 1.803582 0.000000 2.707557 7.146582 2.485785 6.092785 5.258946 5.944431 6.953341 5.123315 5.844421 6.915299 3.598081 4.960938 2.180236 4.143007 4.605996 2.759289 3.408436 6.436311 1.098973 6.854797 2.825289 3.730236 6.865904 7.083080 0.000000 4.165698 7.223949 2.492530 6.825956 6.250011 4.715242 6.157092 5.905336 4.943257 6.426201 3.850405 4.915283 2.168090 4.600240 4.064237 3.444293 2.667844 6.398855 1.098932 6.597028 3.018576 2.450693 7.037590 6.793827 1.810749 0.000000 0.3567759 0.1594513 0.1246123 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= 228 228 228 228 228 MxSgAt= 26 MxSgA2= 26. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11026 NPrTT= 55731 LenC2= 9119 LenP2D= 28406. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 2.85D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 230 230 230 230 230 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -2157.85335376515 -2156.92011010530 0.933243659848 -2157.93113873327 -1.011028627963 -2158.26146980002 -0.330331066749 -2158.36546057047 -0.103990770451 -2158.39608195737 -0.030621386904 -2158.47267843620 -0.076596478833 -2158.47909191791 -0.006413481705 -2158.47960312113 -0.000511203224 -2158.48006710202 -0.000463980890 -2158.48010540289 -0.000038300865 -2158.48011389004 -0.000008487154 -2158.48014924609 -0.000035356044 -2158.48014866561 0.000000580478 -2158.48014913871 -0.000000473097 -2158.48014946545 -0.000000326745 -2158.48014979763 -0.000000332184 -2158.48014981652 -0.000000018885 -2158.48014981778 -0.000000001266 -2158.48014981780 -0.000000000018 -2158.48014981778 0.000000000022 -2158.48014981777 0.000000000011 -2158.48014982 22 2.153296854192e+03 -9.181017447690e+03 2.824674649084e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=454274073. IVT= 200138 IEndB= 200138 NGot= 939524096 MDV= 492602964 LenX= 492602964 LenY= 492542987 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.65539005e-01 -5.64808965e-01 -5.09902334e-01 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 17 16 16 8 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 -0.027929943 0.043981933 -0.006013908 0.010402374 -0.000454726 -0.038632967 0.005047847 -0.002683897 0.032911041 0.054088949 0.014458057 0.083939715 -0.004994239 0.064647319 -0.076698845 -0.053109866 -0.072326223 -0.039451719 0.080724297 -0.014666378 0.055311740 -0.043470646 -0.063299218 -0.002025949 -0.024509455 0.067749694 -0.012603263 0.081195843 0.044535746 0.038944518 -0.097462202 -0.000785701 -0.021901083 -0.005437625 -0.003010644 0.007664555 0.008868171 -0.001957781 -0.007171085 -0.004407870 -0.013710547 -0.000442634 -0.011284873 0.010717335 -0.003509753 0.014578091 -0.024675806 0.004521410 -0.002703494 -0.012085705 -0.000111036 0.014209143 -0.022319175 0.039690548 -0.003116942 0.002840373 -0.036131112 -0.060724781 -0.034392517 -0.028821674 0.070493577 0.001022977 0.015644789 0.003858654 0.004898015 0.000228574 -0.001809793 0.001092827 -0.013058154 -0.008917128 0.012559391 -0.006920813 0.003701192 -0.002329038 0.007150099 0.002710719 0.000193688 0.007487008 0.097462202 0.034584041 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2158.54319699182 -2158.54323360647 -0.000036614647 -2158.54323337580 0.000000230673 -2158.54323363368 -0.000000257887 -2158.54323370343 -0.000000069746 -2158.54323421101 -0.000000507579 -2158.54323427449 -0.000000063485 -2158.54323427486 -0.000000000369 -2158.54323427487 -0.000000000005 -2158.54323427502 -0.000000000156 -2158.54323427506 -0.000000000034 -2158.54323428 11 2.151221103886e+03 -9.113333103735e+03 2.792370063221e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=454274073. IVT= 200138 IEndB= 200138 NGot= 939524096 MDV= 492602964 LenX= 492602964 LenY= 492542987 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= 29890 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.772616 -88.173194 -88.170546 -18.857786 -18.855510 -18.844851 -18.844689 -14.264881 -14.257060 -14.050955 -14.048476 -10.052429 -10.042810 -10.036331 -10.026303 -10.012099 -10.000730 -9.995669 -9.994782 -9.988684 -9.986560 -9.251392 -7.773108 -7.770559 -7.077714 -7.063410 -7.062414 -5.797003 -5.794575 -5.791566 -5.789039 -5.781442 -5.778773 -1.166375 -1.156249 -1.011663 -1.000787 -0.905720 -0.868868 -0.865306 -0.854420 -0.826295 -0.798818 -0.792762 -0.766438 -0.725373 -0.701599 -0.685732 -0.655481 -0.597383 -0.587071 -0.552303 -0.539831 -0.522047 -0.514571 -0.504663 -0.500794 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 0.74386 1.22396 0.97541 1.00895 1.10086 0.92620 1.79627 1.78871 1.80179 0.22728 0.22801 0.22720 0.84689 0.74934 0.91278 0.78015 0.65216 0.92330 0.74112 1.22723 0.97911 1.00655 1.11300 0.80234 1.80411 1.79659 1.79237 0.20983 0.21088 0.21154 0.77403 0.68039 0.62580 0.74584 0.52600 0.39840 0.74112 1.22724 0.97890 1.00705 1.11044 0.81288 1.78655 1.81232 1.79433 0.21263 0.20831 0.21162 0.54921 0.88318 0.64615 0.26887 0.90436 0.52218 1.13280 0.85875 0.99645 0.93176 1.04793 1.29658 0.92944 0.34934 0.41745 0.20387 1.13282 0.85870 1.00082 0.92912 1.06442 1.17235 1.03008 0.35248 0.33398 0.25008 1.13279 0.85877 0.99598 0.93183 1.16293 1.04914 1.06679 0.36920 0.26829 0.32073 1.13277 0.85880 0.99253 0.93466 0.96486 1.36150 0.95839 0.26724 0.44451 0.27339 1.15965 0.83052 0.88918 0.67256 0.97810 0.98979 0.94337 0.29831 0.18899 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0.44717 0.90482 0.80537 0.83526 0.14334 0.23071 0.20391 0.50282 0.19310 0.50084 0.16192 0.49961 0.13044 0.50269 0.18016 0.50746 0.18234 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 Cl S S O O O O N N N N C C C C C C C C C C H H H H H 0.086865 0.354882 0.322674 -0.164381 -0.124840 -0.156444 -0.188641 -0.015452 0.012740 0.026432 0.036222 0.255521 0.663695 0.513333 0.312999 -0.619000 -0.577932 -0.868130 -0.808838 -0.347031 -0.353270 0.304077 0.337242 0.369941 0.317144 0.310194 0.00000 1.00803968e-01 4.28264887e-01 6.44678715e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2562 1.0885 1.6386 1.9838 -174.3282 -161.6775 -146.9015 7.8502 3.9946 -2.8912 -13.3591 -0.7085 14.0676 7.8502 3.9946 -2.8912 349.0161 -42.2599 20.6184 -28.1456 21.6373 62.0328 6.3601 -10.5066 1.4041 -7.6914 -9589.4589 -2970.5998 -818.2809 25.9258 -316.5676 54.0858 -31.1712 17.6529 -55.3098 -1744.6508 -1419.6998 -633.5855 -49.9130 5.1990 56.4776 0 -2158.5432343 4.761E-9 3.365E-5 -9.9321843,-0.5267199,10.4589042,5.8364451,2.9698907,-2.1495388 C01 [X(C10H5Cl1N4O4S2)] 0.100804 0.4282649 0.6446787 @ -0.000006078 0.000009610 -0.000007060 -0.000021655 0.000026618 0.000024896 -0.000011037 0.000010733 0.000005084 0.000024593 0.000020514 0.000083146 -0.000004356 -0.000028786 0.000056828 -0.000000753 -0.000008940 0.000005538 0.000052128 0.000010950 0.000068653 -0.000016255 0.000030898 -0.000160573 -0.000097619 0.000044073 -0.000058515 -0.000006770 0.000013715 -0.000026615 -0.000010993 0.000003705 -0.000004226 -0.000012224 -0.000037128 -0.000012805 -0.000013618 -0.000024003 -0.000000120 -0.000013240 0.000012565 0.000000053 0.000053102 -0.000050839 0.000023817 0.000027876 -0.000003084 0.000011201 -0.000025936 0.000021744 -0.000010158 0.000020089 -0.000016140 -0.000073912 0.000019700 -0.000006943 -0.000006300 0.000008249 -0.000049412 0.000046584 0.000015091 0.000002550 0.000008510 0.000000697 -0.000001615 0.000004266 0.000016687 0.000006163 0.000007031 0.000006340 0.000012645 0.000016422 -0.000005661 -0.000001307 0.000001176 0.000001642 0.000001714 -0.000002918 339.71439999999984 AuxInfo=1/0/N:17,19,18,21,20,13,12,15,16,14,1,11,10,9,8,6,7,4,5,3,2/E:(16,17)(18,19)/CRV:1.3,4.2,5.2,6.3,7.3,8.3,9.3,10.3,12.1,13.1,16.1,17.1,18.1,19.1/rA:26ClSSO1O1O1O1NNN1N1C3C3C3C3C3C3CCC2C2HHHHH/rB:;;;;;;s4s5;s6s7;;;;;s8s12;s9s12;s1s13s14;s13s15;s2s12;s3s13;s2s10;s3s11;s17;s18;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2080 CBGUSER 000283735 EM64L-G09RevD.01 27-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C10H5ClN4O4S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 339.71439999999984 0 1 AuxInfo=1/0/N:17,19,18,21,20,13,12,15,16,14,1,11,10,9,8,6,7,4,5,3,2/E:(16,17)(18,19)/CRV:1.3,4.2,5.2,6.3,7.3,8.3,9.3,10.3,12.1,13.1,16.1,17.1,18.1,19.1/rA:26ClSSO1O1O1O1NNN1N1C3C3C3C3C3C3CCC2C2HHHHH/rB:;;;;;;s4s5;s6s7;;;;;s8s12;s9s12;s1s13s14;s13s15;s2s12;s3s13;s2s10;s3s11;s17;s18;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8112.inp" -scrdir="/scratch/" chk=000283735-Freq.chk nprocshared=4 mem=3GB #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 000283735 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 35 32 32 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 34.9688527 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000164 0.000034 0.009501 0.002380 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.571374e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2011.1986938239 244 560 244 87 87 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 339.71439999999984 AuxInfo=1/0/N:17,19,18,21,20,13,12,15,16,14,1,11,10,9,8,6,7,4,5,3,2/E:(16,17)(18,19)/CRV:1.3,4.2,5.2,6.3,7.3,8.3,9.3,10.3,12.1,13.1,16.1,17.1,18.1,19.1/rA:26ClSSO1O1O1O1NNN1N1C3C3C3C3C3C3CCC2C2HHHHH/rB:;;;;;;s4s5;s6s7;;;;;s8s12;s9s12;s1s13s14;s13s15;s2s12;s3s13;s2s10;s3s11;s17;s18;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.008789 0.000000 3.839293 8.061269 0.000000 3.890425 3.875910 6.455214 0.000000 3.101896 3.723517 6.490992 2.285654 0.000000 6.718890 5.189882 5.919780 6.663486 6.841457 0.000000 6.863063 4.138389 6.733365 5.520392 6.305841 2.273526 0.000000 3.041553 3.469122 5.892637 1.289393 1.281439 6.108339 5.359156 0.000000 6.094886 4.234478 5.791193 5.502566 5.919378 1.285222 1.289928 5.074421 0.000000 6.897324 2.940975 8.041518 6.215477 5.563345 3.838085 4.031731 5.428178 3.626386 0.000000 5.553789 10.546053 2.940146 8.965693 8.554562 8.274066 9.472620 8.267554 8.404391 10.201277 0.000000 4.139643 2.861979 5.340672 3.029912 3.432199 3.663931 2.950071 2.506636 2.571186 3.865393 8.025225 0.000000 2.786525 5.389884 2.808574 4.680660 4.343233 4.119846 4.809204 3.808642 3.773726 5.334824 5.196407 2.908099 0.000000 2.791996 3.509172 4.791766 2.377308 2.373882 4.758714 4.338022 1.494224 3.818920 4.728932 7.312871 1.423884 2.455688 0.000000 4.601920 3.818052 4.787110 4.365541 4.607958 2.376246 2.406076 3.778333 1.499425 3.755617 7.438675 1.424329 2.459271 2.403066 0.000000 1.800190 4.752998 3.599267 3.432054 3.016954 4.959230 5.096082 2.495875 4.296365 5.405611 5.945139 2.493715 1.420109 1.410978 2.802463 0.000000 4.083020 4.966567 3.606631 5.027938 4.966368 2.719505 3.582344 4.276519 2.446543 4.538768 6.106599 2.482212 1.409627 2.783401 1.408828 2.419161 0.000000 5.329412 1.939546 6.790920 3.016140 3.784649 4.304194 2.866096 2.904616 3.092610 3.786086 9.518248 1.509275 4.416009 2.549269 2.592202 3.865703 3.885476 0.000000 3.126907 6.821261 1.949861 5.941705 5.426113 5.014011 6.078623 5.057731 4.958060 6.481561 3.782625 4.409206 1.501539 3.849228 3.826383 2.563010 2.520308 5.917371 0.000000 6.385630 1.742113 7.905912 5.182344 4.683899 4.174412 3.783293 4.499330 3.581659 1.199393 10.232989 3.161702 5.147897 4.013435 3.473770 4.935099 4.474925 2.799893 6.453448 0.000000 4.699410 9.488824 1.741154 7.900326 7.631903 7.252725 8.332479 7.239808 7.300128 9.252537 1.199431 6.895876 4.124508 6.230493 6.316788 4.900195 5.018568 8.380001 2.799999 9.227023 0.000000 4.960926 5.784067 3.694981 6.101464 6.030811 2.334708 3.804939 5.369407 2.581358 4.876553 5.972820 3.453463 2.175614 3.876501 2.154637 3.420716 1.093734 4.744930 2.731361 5.046076 4.949301 0.000000 5.362617 2.428349 7.109192 2.293327 3.602174 5.295475 3.689836 2.627577 4.042270 4.788279 9.863838 2.179144 4.939727 2.765632 3.437168 4.149325 4.624206 1.099997 6.420280 3.714515 8.719001 5.554063 0.000000 6.236792 2.490329 7.214446 3.958798 4.877055 3.904361 2.060666 3.966475 2.689150 3.820203 10.007318 2.173456 4.960046 3.455097 2.752145 4.657191 4.152981 1.093604 6.434155 2.991242 8.849270 4.828980 1.803581 0.000000 2.707557 7.146582 2.485784 6.092784 5.258946 5.944431 6.953341 5.123316 5.844421 6.915299 3.598082 4.960938 2.180236 4.143007 4.605996 2.759289 3.408436 6.436311 1.098973 6.854798 2.825289 3.730236 6.865905 7.083080 0.000000 4.165699 7.223950 2.492529 6.825956 6.250011 4.715243 6.157092 5.905337 4.943257 6.426201 3.850405 4.915283 2.168090 4.600241 4.064237 3.444294 2.667844 6.398856 1.098933 6.597029 3.018576 2.450693 7.037590 6.793827 1.810749 0.000000 C10H5ClN4O4S2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 339.71439999999984 AuxInfo=1/0/N:17,19,18,21,20,13,12,15,16,14,1,11,10,9,8,6,7,4,5,3,2/E:(16,17)(18,19)/CRV:1.3,4.2,5.2,6.3,7.3,8.3,9.3,10.3,12.1,13.1,16.1,17.1,18.1,19.1/rA:26ClSSO1O1O1O1NNN1N1C3C3C3C3C3C3CCC2C2HHHHH/rB:;;;;;;s4s5;s6s7;;;;;s8s12;s9s12;s1s13s14;s13s15;s2s12;s3s13;s2s10;s3s11;s17;s18;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3567759 0.1594513 0.1246123 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= 11026 NPrTT= 55731 LenC2= 9119 LenP2D= 28406. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 2.85D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 230 230 230 230 230 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -2157.87263591654 -2157.90425573603 -0.031619819494 -2155.55116278790 2.353092948129 -2155.76841220458 -0.217249416675 -2157.23150885225 -1.463096647672 -2158.34372108183 -1.112212229581 -2158.13558934862 0.208131733212 -2158.40781540341 -0.272226054797 -2158.52093591166 -0.113120508247 -2158.53904174679 -0.018105835127 -2158.54138039683 -0.002338650040 -2158.54288547556 -0.001505078735 -2158.54306402594 -0.000178550377 -2158.54309010198 -0.000026076043 -2158.54309789625 -0.000007794271 -2158.54310164812 -0.000003751864 -2158.54310421519 -0.000002567072 -2158.54323405183 -0.000129836640 -2158.54323395743 0.000000094396 -2158.54323086140 0.000003096033 -2158.54323464638 -0.000003784982 -2158.54323510061 -0.000000454227 -2158.54323511038 -0.000000009771 -2158.54323511243 -0.000000002050 -2158.54323511305 -0.000000000617 -2158.54323511315 -0.000000000104 -2158.54323511318 -0.000000000029 -2158.54323511 27 2.151221142378e+03 -9.113333167512e+03 2.792370096198e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 200530 IEndB= 200530 NGot= 402653184 MDV= 402529075 LenX= 402529075 LenY= 402469098 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652676 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 740000000 NMat= 81 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 81 NMatS0= 81 NMatT0= 0 NMatD0= 81 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 1.69D-14 1.23D-09 XBig12= 6.41D+02 1.20D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 1.69D-14 1.23D-09 XBig12= 8.72D+02 9.27D+00. 78 vectors produced by pass 2 Test12= 1.69D-14 1.23D-09 XBig12= 2.12D+00 2.86D-01. 78 vectors produced by pass 3 Test12= 1.69D-14 1.23D-09 XBig12= 5.49D-03 1.16D-02. 78 vectors produced by pass 4 Test12= 1.69D-14 1.23D-09 XBig12= 3.13D-06 2.75D-04. 41 vectors produced by pass 5 Test12= 1.69D-14 1.23D-09 XBig12= 6.67D-10 2.48D-06. 3 vectors produced by pass 6 Test12= 1.69D-14 1.23D-09 XBig12= 1.62D-13 5.33D-08. 3 vectors produced by pass 7 Test12= 1.69D-14 1.23D-09 XBig12= 3.27D-16 1.67D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 437 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 205.98 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 278.504 2.384 198.886 17.351 -8.703 140.553 505.992 -8.862 451.740 102.051 -43.340 383.711 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2801.700S 2018-03-27T04:13:18.000+02:00 -100.77262 -88.17319 -88.17054 -18.85779 -18.85551 -18.84485 -18.84469 -14.26488 -14.25706 -14.05095 -14.04847 -10.05243 -10.04281 -10.03633 -10.02630 -10.01210 -10.00073 -9.99567 -9.99478 -9.98868 -9.98656 -9.25139 -7.77311 -7.77056 -7.07772 -7.06341 -7.06242 -5.79700 -5.79457 -5.79157 -5.78904 -5.78144 -5.77877 -1.16638 -1.15625 -1.01167 -1.00079 -0.90572 -0.86887 -0.86530 -0.85442 -0.82630 -0.79882 -0.79276 -0.76644 -0.72537 -0.70160 -0.68573 -0.65548 -0.59738 -0.58707 -0.55230 -0.53983 -0.52205 -0.51457 -0.50466 -0.50079 -0.49834 -0.48992 -0.48555 -0.47533 -0.45748 -0.44998 -0.43286 -0.42805 -0.41772 -0.41574 -0.39470 -0.38564 -0.36223 -0.35785 -0.35409 -0.33889 -0.33681 -0.33371 -0.32944 -0.32276 -0.31752 -0.31446 -0.31051 -0.30514 -0.29702 -0.29515 -0.28567 -0.27802 -0.26076 -0.25968 -0.18436 -0.18242 -0.14421 -0.11328 -0.09805 -0.08374 -0.07809 -0.04505 -0.03679 -0.03131 -0.02934 -0.01829 -0.00683 -0.00174 0.02517 0.03260 0.06422 0.07732 0.08456 0.09362 0.10659 0.11314 0.12078 0.12554 0.14140 0.16052 0.17135 0.17234 0.18263 0.18734 0.19733 0.20424 0.20895 0.22175 0.23022 0.23175 0.24243 0.25679 0.26580 0.27037 0.28194 0.28722 0.28954 0.29205 0.30582 0.31164 0.31621 0.33215 0.33640 0.34126 0.34952 0.35498 0.36680 0.38265 0.39228 0.40366 0.41008 0.43703 0.44077 0.46077 0.47046 0.47394 0.48033 0.48847 0.49284 0.50544 0.51260 0.51890 0.52386 0.53113 0.53694 0.54508 0.55240 0.55470 0.57688 0.57871 0.59238 0.59587 0.60482 0.62278 0.62362 0.63972 0.65455 0.66092 0.66375 0.67918 0.68283 0.69600 0.70902 0.71272 0.72669 0.72782 0.74766 0.75524 0.77296 0.78713 0.78813 0.82413 0.83424 0.85185 0.87048 0.88266 0.91141 0.92833 0.95094 0.97874 1.02059 1.03400 1.04823 1.06863 1.10870 1.13451 1.17308 1.22554 1.24186 1.27044 1.30168 1.30682 1.33321 1.36677 1.53907 1.58935 1.65488 1.69101 5.06724 5.07323 5.07640 5.08861 5.15012 5.16182 5.82773 5.84948 5.88181 7.29596 7.34022 8.81013 22.20447 22.41220 22.41464 22.48948 22.51106 22.54466 22.56905 22.60492 22.62819 22.73012 31.26524 31.30996 31.44388 31.45346 41.41465 41.42531 41.47853 41.50500 191.53263 191.58032 217.72071 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 Cl S S O O O O N N N N C C C C C C C C C C H H H H H 0.086886 0.354875 0.322688 -0.164376 -0.124829 -0.156445 -0.188648 -0.015460 0.012747 0.026429 0.036216 0.255534 0.663743 0.513302 0.312985 -0.619033 -0.577951 -0.868115 -0.808848 -0.347021 -0.353273 0.304088 0.337240 0.369928 0.317141 0.310198 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Cl S S O O O O N N N N C C C C C C C C C C 0.086886 0.354875 0.322688 -0.164376 -0.124829 -0.156445 -0.188648 -0.015460 0.012747 0.026429 0.036216 0.255534 0.663743 0.513302 0.312985 -0.619033 -0.273863 -0.160947 -0.181509 -0.347021 -0.353273 0.00000 -1.00609348e-01 4.37640439e-01 -6.38463891e-01 2.78504493e+02 2.38428036e+00 1.98885836e+02 1.73512505e+01 -8.70315352e+00 1.40552757e+02 -5.4901 -4.3237 -0.0011 0.0006 0.0006 1.4234 11.7435 25.2105 28.4961 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.7391 25.2047 28.4853 38.8412 43.6027 50.2807 53.9814 72.2219 81.7829 95.4720 115.1471 136.2375 175.9241 187.4898 217.7835 230.8669 268.9908 297.6352 322.3888 341.3710 356.6180 375.6288 378.2050 387.7893 407.8300 417.8273 442.8993 495.1703 519.8641 539.5077 557.3525 591.5991 621.7747 628.8792 641.5144 657.1942 693.1270 703.1893 727.5379 739.7877 778.6591 820.0123 860.3343 905.6463 934.9247 947.4373 975.2590 1114.4789 1123.4233 1150.8030 1198.4904 1220.1836 1224.0768 1241.7625 1251.3472 1262.2154 1350.5467 1374.6975 1385.5224 1402.6461 1449.4714 1455.2731 1473.8321 1546.5853 1599.9303 2101.3283 2102.1248 3064.7468 3078.7152 3149.0887 3172.6047 3176.4858 12.9005 12.9331 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