Gaussian 09 GINC-KIMIK2072 CBGUSER 000070013 EM64L-G09RevD.01 10-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 151.1161032 0 1 AuxInfo=1/0/N:7,3,4,8,9,10,11,5,2,6,12,1/E:(2,3)(4,5)(6,7)/CRV:1.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3/rA:23FCCCC3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;s2;s2s3;s2;s5;s5;s6;s6;s8;s9;s1s10s11;s2;s3;s3;s4;s4;s7;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25610.inp" -scrdir="/scratch/" chk=000070013.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000070013 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 19 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 18.9984033 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 0 0 0 0 0 0 0 0 1 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 R24 1 2 2 2 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 3 4 5 13 4 14 15 16 17 6 7 8 9 18 19 10 20 11 21 12 22 12 23 1.3395 1.4765 1.4765 1.5041 1.0838 1.5006 1.0835 1.0837 1.084 1.0823 1.4545 1.361 1.3948 1.3948 1.0854 1.0858 1.395 1.0875 1.3949 1.0873 1.3949 1.0859 1.3948 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 3 3 4 4 5 2 2 4 4 14 2 2 3 3 16 2 2 6 5 5 8 5 5 18 6 6 10 6 6 11 8 8 12 9 9 12 1 1 10 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 5 13 5 13 13 14 15 14 15 15 16 17 16 17 17 6 7 7 8 9 9 18 19 19 10 20 20 11 21 21 12 22 22 12 23 23 10 11 11 117.0884 118.2133 117.0976 118.0697 114.8716 120.4071 117.9179 117.1476 117.5805 113.8254 117.8048 121.2656 117.5234 116.8242 113.5482 121.6801 119.9167 118.372 120.0316 119.9604 120.008 121.1242 121.7124 117.1627 119.9911 120.9123 119.0966 119.998 121.0113 118.9901 120.0057 120.0193 119.9751 120.0018 120.0286 119.9695 120.0097 119.9949 119.9954 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 13 13 5 5 13 13 3 3 4 4 13 13 14 14 15 15 2 2 7 7 2 2 6 6 5 5 9 9 5 5 8 8 6 6 20 20 6 6 21 21 8 8 22 22 9 9 23 23 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 3 3 3 3 4 4 4 4 5 5 5 5 5 5 4 4 4 4 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 14 15 14 15 16 17 16 17 6 7 6 7 6 7 16 17 16 17 8 9 8 9 18 19 18 19 10 20 10 20 11 21 11 21 12 22 12 22 12 23 12 23 1 11 1 11 1 10 1 10 2.0271 -145.2218 146.1719 -1.077 145.2565 -2.8041 1.328 -146.7327 -124.7905 57.2759 -55.1807 126.8856 89.8841 -88.0496 -141.3751 -1.1713 -0.1132 140.0906 -87.9607 92.0694 90.0038 -89.9661 -0.6247 179.0739 -178.6263 1.0723 -179.9739 0.0775 -0.004 -179.9526 179.9846 0.2592 0.0147 -179.7107 -0.0016 179.9942 179.9478 -0.0564 -0.0197 -179.9189 179.7113 -0.1879 179.9133 -0.0034 -0.0825 -179.9992 -179.9026 0.0141 -0.0034 179.9133 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 123 138 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= 4465 NPrTT= 22863 LenC2= 4230 LenP2D= 14963. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 6.92D-04 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 Using GEDIIS/GDIIS optimizer. local minimum Step number 27 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00213 0.00834 0.01824 0.01924 0.02050 0.02124 0.02154 0.02157 0.02158 0.02164 0.02173 0.02198 0.02230 0.02348 0.02604 0.02905 0.03248 0.03478 0.03612 0.04011 0.09783 0.10076 0.10716 0.14705 0.15716 0.15944 0.16008 0.16022 0.16066 0.16257 0.16459 0.18673 0.20994 0.21776 0.23012 0.23717 0.25054 0.26339 0.28812 0.29562 0.32424 0.34474 0.34954 0.35188 0.35269 0.35291 0.35401 0.35450 0.35526 0.35583 0.35764 0.35931 0.38036 0.38504 0.42093 0.42507 0.45774 0.46069 0.46588 0.48055 0.48743 0.49950 0.55115 RFO step: Lambda=-1.11075356D-07. 1 2 0.00110039 0.00000054 0.00000036 0.00000018 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 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 2.66624 2.93277 2.89272 2.84644 2.07453 2.89811 2.06779 2.06839 2.06656 2.06593 2.82961 2.58036 2.69081 2.69123 2.06733 2.07006 2.66660 2.06730 2.66334 2.06883 2.65347 2.06713 2.65696 2.06711 2.10411 1.99373 2.14734 2.01393 1.98243 2.04121 2.06574 2.04817 2.07279 2.00502 2.05113 2.07365 2.06222 2.04927 1.99111 2.02729 2.13023 2.12562 2.10577 2.11929 2.05806 2.11991 2.13269 2.03051 2.12057 2.08275 2.07970 2.12122 2.08591 2.07568 2.06399 2.12381 2.09538 2.06392 2.12391 2.09525 2.07376 2.07098 2.13839 0.09523 -2.42107 2.55314 0.03684 2.48931 -0.02854 -0.07306 -2.59091 1.61742 -1.51372 2.86698 -0.26417 -0.84455 2.30749 -2.54364 -0.04726 -0.00397 2.49241 -0.43088 2.69762 2.70030 -0.45440 -0.06399 3.06387 3.08864 -0.06668 -3.13352 -0.01188 0.02072 -3.14082 3.13244 -0.03890 -0.02190 3.08994 -0.00660 3.13254 -3.12828 0.01087 0.00889 3.13427 -3.10312 0.02226 -3.13753 -0.00731 0.00648 3.13669 3.13642 0.00619 0.01077 -3.11947 -0.00003 0.00004 0.00000 -0.00003 0.00002 0.00003 -0.00001 0.00000 0.00001 0.00001 0.00004 -0.00001 -0.00003 0.00005 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00002 0.00000 0.00002 -0.00002 0.00003 -0.00002 -0.00001 0.00002 -0.00002 0.00002 -0.00003 0.00001 0.00000 0.00002 0.00000 0.00002 -0.00003 -0.00013 0.00010 0.00003 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00002 -0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -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 -0.00008 0.00005 -0.00020 -0.00009 0.00008 0.00032 0.00002 -0.00001 0.00006 0.00004 0.00011 -0.00006 0.00002 0.00008 -0.00001 0.00004 -0.00004 0.00002 0.00000 0.00003 0.00006 0.00001 0.00000 0.00001 0.00023 -0.00014 0.00004 0.00004 -0.00016 0.00033 -0.00014 0.00003 -0.00011 -0.00001 0.00027 0.00020 0.00002 -0.00004 -0.00027 -0.00033 0.00019 0.00014 0.00033 -0.00021 -0.00012 0.00006 -0.00011 0.00005 0.00000 0.00009 -0.00009 0.00013 -0.00010 -0.00004 0.00011 -0.00005 -0.00006 -0.00003 0.00002 0.00001 0.00002 0.00007 -0.00009 0.00018 -0.00011 0.00000 -0.00029 -0.00026 -0.00048 -0.00005 -0.00027 -0.00077 -0.00076 -0.00045 -0.00044 -0.00060 -0.00059 0.00064 0.00008 0.00049 -0.00007 -0.00013 -0.00035 -0.00014 -0.00036 0.00022 0.00026 0.00023 0.00027 0.00000 0.00002 0.00022 0.00023 -0.00007 -0.00027 -0.00028 -0.00048 0.00000 -0.00003 -0.00002 -0.00005 0.00011 0.00010 0.00031 0.00030 -0.00015 -0.00018 -0.00011 -0.00015 0.00009 0.00012 0.00011 0.00014 -0.00002 0.00010 0.00002 -0.00003 -0.00002 -0.00011 -0.00006 0.00001 -0.00002 0.00002 0.00006 -0.00002 -0.00010 0.00003 -0.00001 -0.00003 0.00002 0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00003 0.00000 0.00012 -0.00007 0.00009 -0.00010 0.00000 0.00007 -0.00018 0.00007 -0.00020 0.00015 0.00007 -0.00004 0.00005 0.00016 -0.00017 -0.00016 0.00025 -0.00009 -0.00010 0.00003 0.00006 0.00001 -0.00004 0.00002 -0.00004 0.00005 -0.00001 -0.00003 -0.00004 0.00007 0.00002 0.00000 -0.00002 -0.00002 -0.00003 0.00005 -0.00005 0.00005 0.00000 -0.00003 -0.00013 0.00004 -0.00006 -0.00014 0.00015 -0.00011 0.00018 0.00124 0.00146 0.00125 0.00147 0.00119 0.00141 0.00013 0.00014 0.00021 0.00022 -0.00108 -0.00092 -0.00130 -0.00114 -0.00008 -0.00032 0.00016 -0.00009 0.00006 0.00011 -0.00010 -0.00005 0.00000 0.00001 0.00016 0.00017 0.00000 0.00008 -0.00005 0.00003 -0.00012 -0.00006 -0.00013 -0.00007 0.00000 0.00005 -0.00008 -0.00004 0.00006 0.00001 0.00000 -0.00004 -0.00010 0.00015 -0.00018 -0.00012 0.00006 0.00021 -0.00004 0.00001 0.00005 0.00006 0.00017 -0.00008 -0.00009 0.00011 -0.00002 0.00001 -0.00002 0.00003 0.00000 0.00002 0.00004 0.00002 0.00003 0.00001 0.00035 -0.00021 0.00012 -0.00006 -0.00016 0.00039 -0.00032 0.00011 -0.00031 0.00014 0.00033 0.00016 0.00007 0.00012 -0.00044 -0.00050 0.00045 0.00005 0.00023 -0.00018 -0.00006 0.00007 -0.00015 0.00007 -0.00004 0.00014 -0.00010 0.00010 -0.00014 0.00003 0.00013 -0.00006 -0.00008 -0.00005 -0.00001 0.00006 -0.00003 0.00012 -0.00009 0.00015 -0.00024 0.00005 -0.00034 -0.00040 -0.00033 -0.00016 -0.00009 0.00047 0.00070 0.00080 0.00103 0.00059 0.00082 0.00077 0.00022 0.00071 0.00015 -0.00121 -0.00126 -0.00144 -0.00149 0.00014 -0.00007 0.00039 0.00018 0.00007 0.00013 0.00012 0.00019 -0.00007 -0.00026 -0.00012 -0.00031 0.00000 0.00005 -0.00007 -0.00002 -0.00001 0.00004 0.00018 0.00023 -0.00015 -0.00014 -0.00019 -0.00018 0.00015 0.00014 0.00011 0.00009 2.66613 2.93292 2.89254 2.84632 2.07459 2.89832 2.06775 2.06839 2.06661 2.06599 2.82978 2.58028 2.69072 2.69134 2.06731 2.07007 2.66658 2.06733 2.66334 2.06885 2.65352 2.06715 2.65700 2.06712 2.10446 1.99351 2.14746 2.01386 1.98228 2.04160 2.06541 2.04827 2.07247 2.00516 2.05146 2.07381 2.06229 2.04939 1.99067 2.02679 2.13068 2.12567 2.10600 2.11911 2.05800 2.11998 2.13254 2.03058 2.12053 2.08289 2.07960 2.12132 2.08577 2.07571 2.06412 2.12376 2.09530 2.06386 2.12390 2.09531 2.07373 2.07109 2.13831 0.09538 -2.42132 2.55319 0.03649 2.48891 -0.02888 -0.07322 -2.59101 1.61789 -1.51302 2.86778 -0.26313 -0.84396 2.30832 -2.54287 -0.04705 -0.00326 2.49256 -0.43208 2.69635 2.69886 -0.45589 -0.06385 3.06381 3.08903 -0.06650 -3.13345 -0.01174 0.02084 -3.14063 3.13238 -0.03916 -0.02202 3.08963 -0.00660 3.13259 -3.12835 0.01084 0.00888 3.13431 -3.10293 0.02249 -3.13767 -0.00744 0.00628 3.13651 3.13657 0.00632 0.01088 -3.11937 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000130 0.000021 0.004005 0.001100 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.587338e-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 1 2 2 2 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 3 4 5 13 4 14 15 16 17 6 7 8 9 18 19 10 20 11 21 12 22 12 23 1.4109 1.552 1.5308 1.5063 1.0978 1.5336 1.0942 1.0945 1.0936 1.0932 1.4974 1.3655 1.4239 1.4241 1.094 1.0954 1.4111 1.094 1.4094 1.0948 1.4042 1.0939 1.406 1.0939 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 3 3 4 4 5 2 2 4 4 14 2 2 3 3 16 2 2 6 5 5 8 5 5 18 6 6 10 6 6 11 8 8 12 9 9 12 1 1 10 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 5 13 5 13 13 14 15 14 15 15 16 17 16 17 17 6 7 7 8 9 9 18 19 19 10 20 20 11 21 21 12 22 22 12 23 23 10 11 11 120.5565 114.2321 123.0334 115.3895 113.585 116.9528 118.3579 117.3514 118.7619 114.8794 117.5209 118.8116 118.1564 117.4144 114.0825 116.1549 122.0532 121.7891 120.6515 121.4262 117.9182 121.4618 122.194 116.3398 121.4995 119.3328 119.158 121.5371 119.5137 118.9277 118.258 121.6855 120.0564 118.2537 121.691 120.0488 118.8177 118.6582 122.521 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 13 13 5 5 13 13 3 3 4 4 13 13 14 14 15 15 2 2 7 7 2 2 6 6 5 5 9 9 5 5 8 8 6 6 20 20 6 6 21 21 8 8 22 22 9 9 23 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 3 3 3 3 4 4 4 4 5 5 5 5 5 5 4 4 4 4 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 14 15 14 15 16 17 16 17 6 7 6 7 6 7 16 17 16 17 8 9 8 9 18 19 18 19 10 20 10 20 11 21 11 21 12 22 12 22 12 23 12 23 1 11 1 11 1 10 1 5.4564 -138.7173 146.2842 2.1106 142.6269 -1.6353 -4.1863 -148.4485 92.6716 -86.7297 164.2657 -15.1356 -48.389 132.2097 -145.7398 -2.7079 -0.2273 142.8046 -24.6874 154.562 154.7156 -26.035 -3.6663 175.5471 176.9659 -3.8207 -179.5374 -0.6805 1.1874 -179.9557 179.4758 -2.229 -1.255 177.0403 -0.3781 179.4815 -179.237 0.6225 0.5095 179.5804 -177.7955 1.2755 -179.7671 -0.4188 0.371 179.7193 179.7037 0.3544 0.617 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 151.1161032 AuxInfo=1/0/N:7,3,4,8,9,10,11,5,2,6,12,1/E:(2,3)(4,5)(6,7)/CRV:1.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3/rA:23FCCCC3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;s2;s2s3;s2;s5;s5;s6;s6;s8;s9;s1s10s11;s2;s3;s3;s4;s4;s7;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.501593 0.000000 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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 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 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 H 1S|2S|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 1.13092 0.86137 1.02389 0.90557 1.13299 1.39905 1.41438 0.32506 0.48588 0.49275 1.17414 0.81419 0.73628 0.51526 0.89340 0.87496 0.93159 0.05756 0.06625 0.18984 1.17415 0.81437 0.73554 0.56863 0.88051 0.90526 0.93175 0.15089 0.15312 0.21993 1.17413 0.81437 0.73276 0.57904 0.91056 0.86894 0.94177 0.16196 0.09704 0.24720 1.17439 0.81391 0.75724 0.42522 0.90440 0.85378 0.83201 -0.24369 0.06447 0.05005 1.17428 0.81385 0.75468 0.44243 0.92438 0.85473 0.86145 -0.14563 0.00352 -0.02092 1.17442 0.81412 0.75050 0.63907 0.94051 0.84643 0.83793 0.30389 0.20104 0.23030 1.17436 0.81398 0.75321 0.53574 0.91381 0.85637 0.86043 0.06834 0.21779 0.18866 1.17436 0.81398 0.75365 0.52888 0.92065 0.84551 0.86528 0.09850 0.17588 0.20103 1.17432 0.81412 0.75093 0.52070 0.93309 0.84993 0.86556 0.09670 0.16939 0.19657 1.17431 0.81412 0.75021 0.52687 0.92432 0.86238 0.86280 0.07127 0.21769 0.18121 1.17441 0.81402 0.78108 0.26546 0.71182 0.90109 0.92044 0.02374 0.05919 0.04334 0.51940 0.21389 0.51678 0.24217 0.51887 0.23512 0.51852 0.23281 0.51892 0.23662 0.51780 0.24615 0.51728 0.24571 0.51817 0.22969 0.51881 0.22977 0.51514 0.23119 0.51526 0.23046 -1.9682 0.1431 0.1964 1.9831 -74.7597 -69.0557 -66.4855 1.2560 -0.9968 3.5513 -4.6594 1.0446 3.6148 1.2560 -0.9968 3.5513 -18.7129 -0.2307 4.6844 14.3738 8.1075 7.0580 8.9669 0.6042 -1.2377 8.5005 -2448.2417 -478.4107 -310.1904 6.4046 -16.8775 -21.2601 -0.1664 -7.2731 10.1942 -471.0536 -408.9824 -109.9474 8.2712 -0.9185 -0.6519 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 151.1161032 AuxInfo=1/0/N:7,3,4,8,9,10,11,5,2,6,12,1/E:(2,3)(4,5)(6,7)/CRV:1.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3/rA:23FCCCC3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;s2;s2s3;s2;s5;s5;s6;s6;s8;s9;s1s10s11;s2;s3;s3;s4;s4;s7;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.530064 0.000000 7.208386 1.551953 0.000000 8.024353 1.530763 1.533612 0.000000 5.728224 1.506273 2.655993 2.669446 0.000000 4.230888 2.549383 3.534654 3.972204 1.497365 0.000000 6.554148 2.513252 3.474035 3.084732 1.365467 2.502153 0.000000 3.704229 2.941969 3.514874 4.389379 2.538426 1.423914 3.752028 0.000000 3.702648 3.834684 4.917984 5.195087 2.548332 1.424138 3.007703 2.440210 0.000000 2.423272 4.336426 4.855484 5.793479 3.841850 2.473545 4.945500 1.411105 2.828654 0.000000 2.422865 4.990231 5.958905 6.430039 3.847157 2.472693 4.400397 2.828710 1.409381 2.463992 0.000000 1.410912 5.158204 5.900205 6.647997 4.317312 2.819977 5.171401 2.416412 2.416463 1.404157 1.406005 0.000000 6.366522 1.097794 2.238804 2.233707 2.190259 2.794925 3.323544 2.935023 4.017512 4.198059 5.021600 5.063520 0.000000 7.166359 2.268330 1.094226 2.256393 2.834048 3.614529 3.444444 3.618213 4.922401 4.890311 5.928323 5.882108 3.133736 0.000000 7.442902 2.284788 1.094544 2.272748 3.541174 4.177878 4.505435 3.815274 5.600045 5.024672 6.496321 6.225280 2.522953 1.844751 0.000000 8.731703 2.255254 2.265100 1.093578 3.556015 4.790869 4.000874 5.112752 6.004241 6.480315 7.210105 7.381585 2.507895 3.152435 2.576318 0.000000 8.515817 2.269676 2.256335 1.093243 2.895010 4.338945 2.808364 4.982220 5.414839 6.389484 6.734011 7.115594 3.148458 2.540120 3.149312 1.834878 0.000000 7.631208 2.758200 3.550061 2.758946 2.149560 3.505664 1.093982 4.661830 4.081376 5.932820 5.482351 6.239986 3.625387 3.576492 4.606070 3.582169 2.170664 0.000000 6.347914 3.521806 4.437086 4.167479 2.158313 2.760595 1.095426 4.105660 2.759323 5.090442 4.070164 5.042378 4.266821 4.251308 5.463215 5.094543 3.816345 1.860156 0.000000 4.585232 2.588125 2.776086 3.880888 2.743700 2.179561 4.043721 1.093966 3.434028 2.166154 3.922639 3.407589 2.556093 2.974690 2.858614 4.527289 4.605966 4.779345 4.612805 0.000000 4.581511 4.175689 5.369369 5.367314 2.763700 2.182396 2.732906 3.435498 1.094780 3.922888 2.162770 3.406915 4.450047 5.370384 6.173341 6.169390 5.411716 3.726098 2.223175 4.344138 0.000000 2.647992 4.986309 5.278460 6.375956 4.729908 3.471541 5.902520 2.193018 3.922326 1.093876 3.446670 2.169519 4.760048 5.320678 5.236687 6.990784 7.059113 6.843724 6.113111 2.518812 5.016440 0.000000 2.646495 5.964757 6.990976 7.371503 4.737956 3.470754 5.089076 3.922274 2.191508 3.446242 1.093869 2.171095 5.997571 6.936811 7.566911 8.149815 7.602894 6.149133 4.578582 5.016182 2.513820 4.335069 0.000000 2.4141480 0.4735862 0.4060639 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= 140 140 140 140 140 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 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= 4465 NPrTT= 22863 LenC2= 4195 LenP2D= 14758. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 6.60D-04 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 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= 140 140 140 140 140 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -524.645221890894 -524.708533323809 -0.063311432916 -524.832938730895 -0.124405407086 -524.839291019709 -0.006352288814 -524.855688916363 -0.016397896654 -524.857037683484 -0.001348767121 -524.857123035121 -0.000085351637 -524.857130665807 -0.000007630686 -524.857163193798 -0.000032527991 -524.857163276511 -0.000000082713 -524.857163334528 -0.000000058017 -524.857163357212 -0.000000022684 -524.857163363125 -0.000000005913 -524.857163363588 -0.000000000463 -524.857163363604 -0.000000000016 -524.857163363607 -0.000000000003 -524.857163364 16 5.230508418565e+02 -2.515510141813e+03 8.220770419339e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089605. IVT= 80792 IEndB= 80792 NGot= 402653184 MDV= 351025612 LenX= 351025612 LenY= 351005007 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.74330903e-01 5.63052133e-02 7.72787867e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 9 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.050125591 -0.010940726 0.002662930 0.033018405 0.032263825 -0.002758110 -0.039535813 -0.007302961 -0.012293420 0.001855550 -0.039536568 0.012246170 -0.025515486 0.026299062 -0.008761083 -0.002949632 -0.004179132 0.005073112 -0.000199551 -0.003956386 0.003145591 0.005623582 0.003555502 0.007386108 0.004305179 -0.007478902 -0.005199660 0.010972341 0.006668282 0.009939443 0.008623805 -0.010360415 -0.009242663 -0.044606662 0.009443840 -0.002392374 -0.001045739 0.002670164 0.008052374 0.000316396 0.004058846 -0.006147434 -0.007572373 -0.000330898 0.001823967 -0.000446630 -0.005268988 0.005230237 0.008099231 -0.000994714 -0.002718499 -0.007673818 0.001474917 -0.001283998 0.004655301 0.003499440 -0.003913175 -0.003442291 0.003078665 0.001902544 -0.004106242 -0.000952076 -0.002997839 0.005280743 0.002366128 0.003628604 0.004218112 -0.004076903 -0.003382825 0.050125591 0.013804322 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -524.881456156156 -524.881465079729 -0.000008923573 -524.881465045106 0.000000034623 -524.881465122716 -0.000000077610 -524.881465130483 -0.000000007767 -524.881465132163 -0.000000001680 -524.881465132233 -0.000000000070 -524.881465132239 -0.000000000006 -524.881465132246 -0.000000000007 -524.881465132 9 5.221792163511e+02 -2.486485187718e+03 8.080623491117e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089605. IVT= 80792 IEndB= 80792 NGot= 402653184 MDV= 351025612 LenX= 351025612 LenY= 351005007 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= 10153 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 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 -24.271989 -9.990616 -9.924248 -9.924122 -9.920049 -9.919533 -9.918686 -9.918039 -9.917137 -9.908048 -9.905510 -9.894032 -1.099611 -0.799780 -0.785598 -0.721298 -0.692443 -0.660532 -0.586251 -0.561580 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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 H 1S 2S 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 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 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 H 1S|2S|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 1.13099 0.86133 1.02555 0.91674 1.12547 1.38291 1.40794 0.36168 0.50170 0.49269 1.17423 0.81419 0.72818 0.58074 0.85410 0.89709 0.90245 0.03102 0.16328 0.15979 1.17426 0.81437 0.73511 0.59470 0.87768 0.87778 0.90869 0.16513 0.14855 0.20100 1.17422 0.81437 0.72993 0.61482 0.85832 0.90043 0.92233 0.12278 0.18941 0.18445 1.17445 0.81393 0.76177 0.37330 0.88222 0.76333 0.92218 -0.15885 0.15577 -0.13555 1.17437 0.81385 0.75254 0.48270 0.90540 0.78729 0.90455 -0.09183 0.17747 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0.254274 0.00000 -8.92479305e-01 -1.95524341e-01 1.32331163e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.2685 -0.4970 0.0034 2.3223 -76.3790 -73.4963 -62.8738 -0.9436 -3.9662 0.2823 -5.4626 -2.5799 8.0425 -0.9436 -3.9662 0.2823 -25.9731 -8.1932 2.2758 2.6097 -18.6018 -15.2417 10.9269 -1.2342 6.8126 4.1549 -2751.7146 -212.0486 -552.3962 -208.0885 -29.2070 -196.4321 -53.8108 3.3953 -36.5568 -468.9367 -488.4336 -140.0212 -26.2854 -5.5422 -55.9252 0 -524.8814651 2.155E-9 3.519E-5 -4.0613332,-1.9181051,5.9794383,-0.7015653,-2.9487734,0.2099106 C01 [X(C11H11F1)] -0.8924793 -0.1955243 0.0013233 @ -0.000035057 0.000002661 -0.000007220 0.000071597 0.000034957 -0.000037647 0.000016266 0.000097775 0.000026586 0.000065540 -0.000024820 0.000026168 -0.000107370 -0.000069046 -0.000096998 -0.000014633 0.000032914 0.000122923 0.000000335 0.000006480 0.000004731 -0.000007081 -0.000010097 -0.000044301 0.000050809 0.000011959 -0.000016865 -0.000017421 -0.000005257 -0.000017677 -0.000015177 -0.000006149 -0.000023580 0.000062362 0.000014264 0.000010461 0.000002908 -0.000016563 0.000022181 -0.000016090 -0.000008559 0.000020691 0.000004885 -0.000039839 0.000005729 -0.000031921 -0.000007763 -0.000015535 -0.000036723 -0.000023251 0.000004199 0.000007439 0.000009330 0.000004225 -0.000000272 0.000006814 0.000004674 0.000005008 -0.000002007 0.000016380 -0.000007523 -0.000006390 -0.000000692 0.000006836 -0.000003047 0.000003761 -0.000004716 0.000005634 -0.000012192 151.1161032 AuxInfo=1/0/N:7,3,4,8,9,10,11,5,2,6,12,1/E:(2,3)(4,5)(6,7)/CRV:1.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3/rA:23FCCCC3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;s2;s2s3;s2;s5;s5;s6;s6;s8;s9;s1s10s11;s2;s3;s3;s4;s4;s7;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000070013 EM64L-G09RevD.01 10-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C11H11F)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 151.1161032 0 1 AuxInfo=1/0/N:7,3,4,8,9,10,11,5,2,6,12,1/E:(2,3)(4,5)(6,7)/CRV:1.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3/rA:23FCCCC3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;s2;s2s3;s2;s5;s5;s6;s6;s8;s9;s1s10s11;s2;s3;s3;s4;s4;s7;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30087.inp" -scrdir="/scratch/" chk=000070013-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 000070013 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 19 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 18.9984033 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 0 0 0 0 0 0 0 0 1 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| 0.000147 0.000046 0.007192 0.002794 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.541522e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 631.3621463414 142 332 142 43 43 IExCor= 1009 DFT=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 0 151.1161032 AuxInfo=1/0/N:7,3,4,8,9,10,11,5,2,6,12,1/E:(2,3)(4,5)(6,7)/CRV:1.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3/rA:23FCCCC3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;s2;s2s3;s2;s5;s5;s6;s6;s8;s9;s1s10s11;s2;s3;s3;s4;s4;s7;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.530064 0.000000 7.208387 1.551953 0.000000 8.024352 1.530762 1.533611 0.000000 5.728224 1.506273 2.655993 2.669446 0.000000 4.230888 2.549383 3.534654 3.972204 1.497366 0.000000 6.554148 2.513253 3.474036 3.084733 1.365467 2.502154 0.000000 3.704229 2.941969 3.514874 4.389378 2.538426 1.423914 3.752028 0.000000 3.702648 3.834684 4.917984 5.195086 2.548332 1.424138 3.007703 2.440210 0.000000 2.423272 4.336427 4.855485 5.793479 3.841851 2.473545 4.945500 1.411106 2.828655 0.000000 2.422864 4.990232 5.958906 6.430039 3.847158 2.472694 4.400397 2.828710 1.409382 2.463992 0.000000 1.410912 5.158204 5.900205 6.647996 4.317312 2.819977 5.171401 2.416412 2.416463 1.404157 1.406005 0.000000 6.366522 1.097794 2.238804 2.233707 2.190259 2.794925 3.323545 2.935022 4.017512 4.198059 5.021600 5.063519 0.000000 7.166359 2.268330 1.094226 2.256392 2.834047 3.614528 3.444444 3.618213 4.922401 4.890311 5.928323 5.882107 3.133736 0.000000 7.442902 2.284788 1.094543 2.272747 3.541173 4.177877 4.505435 3.815274 5.600044 5.024672 6.496321 6.225279 2.522952 1.844750 0.000000 8.731703 2.255254 2.265100 1.093578 3.556015 4.790869 4.000875 5.112752 6.004241 6.480315 7.210105 7.381585 2.507895 3.152434 2.576318 0.000000 8.515817 2.269676 2.256335 1.093243 2.895010 4.338945 2.808364 4.982219 5.414839 6.389484 6.734011 7.115593 3.148458 2.540121 3.149311 1.834878 0.000000 7.631209 2.758201 3.550061 2.758946 2.149560 3.505664 1.093983 4.661830 4.081376 5.932821 5.482351 6.239986 3.625387 3.576492 4.606070 3.582169 2.170664 0.000000 6.347914 3.521806 4.437086 4.167479 2.158312 2.760595 1.095425 4.105660 2.759322 5.090442 4.070164 5.042377 4.266821 4.251308 5.463214 5.094543 3.816345 1.860157 0.000000 4.585232 2.588125 2.776086 3.880888 2.743701 2.179561 4.043721 1.093966 3.434028 2.166155 3.922639 3.407589 2.556093 2.974689 2.858613 4.527289 4.605965 4.779346 4.612805 0.000000 4.581511 4.175690 5.369370 5.367314 2.763701 2.182397 2.732906 3.435498 1.094779 3.922889 2.162771 3.406915 4.450047 5.370384 6.173341 6.169391 5.411716 3.726098 2.223175 4.344138 0.000000 2.647992 4.986309 5.278460 6.375955 4.729908 3.471540 5.902519 2.193017 3.922326 1.093875 3.446669 2.169519 4.760047 5.320678 5.236686 6.990784 7.059113 6.843723 6.113110 2.518812 5.016439 0.000000 2.646495 5.964758 6.990976 7.371502 4.737956 3.470754 5.089075 3.922275 2.191508 3.446242 1.093869 2.171095 5.997571 6.936811 7.566911 8.149815 7.602893 6.149133 4.578581 5.016182 2.513819 4.335069 0.000000 C11H11F 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 0 151.1161032 AuxInfo=1/0/N:7,3,4,8,9,10,11,5,2,6,12,1/E:(2,3)(4,5)(6,7)/CRV:1.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3/rA:23FCCCC3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;s2;s2s3;s2;s5;s5;s6;s6;s8;s9;s1s10s11;s2;s3;s3;s4;s4;s7;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; 2.4141475 0.4735862 0.4060639 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= 4465 NPrTT= 22863 LenC2= 4195 LenP2D= 14758. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 6.60D-04 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 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= 140 140 140 140 140 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -524.696692705588 -524.750106844271 -0.053414138683 -524.856722450068 -0.106615605797 -524.868857801563 -0.012135351495 -524.880894987811 -0.012037186248 -524.881443249683 -0.000548261872 -524.881463086866 -0.000019837182 -524.881475259241 -0.000012172375 -524.881475779486 -0.000000520245 -524.881475561715 0.000000217771 -524.881475921094 -0.000000359379 -524.881475942699 -0.000000021605 -524.881475949390 -0.000000006692 -524.881475949662 -0.000000000271 -524.881475949700 -0.000000000038 -524.881475949701 -0.000000000001 -524.881475950 16 5.221791406387e+02 -2.486484972794e+03 8.080622098638e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=53089841. IVT= 81028 IEndB= 81028 NGot= 939524096 MDV= 887896288 LenX= 887896288 LenY= 887875683 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= 10153 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= 939523720 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=53015673. 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= 10153 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= 5.91D-15 1.39D-09 XBig12= 3.19D+02 1.24D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 5.91D-15 1.39D-09 XBig12= 8.30D+01 2.74D+00. 69 vectors produced by pass 2 Test12= 5.91D-15 1.39D-09 XBig12= 5.92D-01 7.63D-02. 69 vectors produced by pass 3 Test12= 5.91D-15 1.39D-09 XBig12= 1.96D-04 1.26D-03. 40 vectors produced by pass 4 Test12= 5.91D-15 1.39D-09 XBig12= 2.84D-08 1.74D-05. 6 vectors produced by pass 5 Test12= 5.91D-15 1.39D-09 XBig12= 4.20D-12 2.04D-07. 2 vectors produced by pass 6 Test12= 5.91D-15 1.39D-09 XBig12= 9.56D-16 2.92D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 324 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 116.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 162.273 8.547 124.959 -1.980 -1.119 62.971 287.594 35.831 265.401 -7.787 -4.902 101.194 (Enter /mnt/data/applications/G09/g09/l716.exe) PT828.500S 2017-06-10T15:38:11.000+02:00 -24.27199 -9.99062 -9.92425 -9.92412 -9.92005 -9.91954 -9.91869 -9.91804 -9.91714 -9.90805 -9.90551 -9.89403 -1.09961 -0.79978 -0.78560 -0.72130 -0.69244 -0.66053 -0.58625 -0.56158 -0.54616 -0.54252 -0.49300 -0.47907 -0.45616 -0.43925 -0.42612 -0.40876 -0.40379 -0.39036 -0.38856 -0.36431 -0.34860 -0.33422 -0.32649 -0.32569 -0.31238 -0.30092 -0.28372 -0.26506 -0.24176 -0.23951 -0.20225 -0.06645 -0.05066 -0.00013 0.04817 0.07540 0.08768 0.09015 0.09856 0.10419 0.11310 0.12302 0.13437 0.13865 0.15320 0.16209 0.16973 0.17848 0.19429 0.20607 0.21536 0.22850 0.23149 0.25619 0.26456 0.26863 0.27437 0.27687 0.29130 0.29419 0.30492 0.31248 0.32375 0.33321 0.34760 0.35975 0.36184 0.36814 0.37567 0.38189 0.38901 0.39922 0.40442 0.41284 0.41641 0.42893 0.44028 0.45157 0.45343 0.46963 0.48713 0.51603 0.52678 0.54997 0.57357 0.59003 0.61503 0.62226 0.64869 0.66781 0.73705 0.75999 0.79908 0.88748 0.89557 0.90126 0.91754 0.92146 0.92936 0.96131 0.96773 0.97187 1.00726 1.04158 1.06077 1.09940 1.10734 1.14414 1.16247 1.18292 1.22264 1.23519 1.25489 1.28102 1.33279 1.34396 1.45203 1.92750 22.27242 22.46442 22.52017 22.55878 22.57004 22.61589 22.63446 22.65274 22.68317 22.71740 22.77014 52.99032 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 F C C C C C C C C C C C H H H H H H H H H H H -0.207006 -0.305154 -0.497268 -0.511044 0.447555 0.312465 -0.742552 -0.341352 -0.370856 -0.386110 -0.376917 0.320149 0.257259 0.244117 0.242917 0.237413 0.228088 0.220545 0.219883 0.259317 0.241385 0.252895 0.254270 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 F C C C C C C C C C C C -0.207006 -0.047894 -0.010234 -0.045543 0.447555 0.312465 -0.302124 -0.082035 -0.129471 -0.133215 -0.122646 0.320149 0.00000 9.12147810e-01 -2.10150159e-03 5.06070006e-02 1.62273145e+02 8.54653241e+00 1.24958834e+02 -1.97964016e+00 -1.11882648e+00 6.29711861e+01 -6.5052 0.0005 0.0007 0.0010 5.1523 11.4753 46.1292 66.8117 95.3443 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 46.0687 66.7643 95.3408 147.2519 221.7970 268.1213 313.7903 324.0740 377.5526 415.5968 431.0659 505.0933 518.9670 617.3030 636.9679 663.5151 681.5736 741.9437 768.0851 798.8779 816.2720 820.1455 832.9272 844.9703 899.9716 924.1491 941.8453 949.1782 960.8142 1004.0887 1040.1787 1070.4930 1080.0888 1100.0461 1107.7881 1110.7951 1157.5667 1168.9682 1199.3995 1205.6223 1266.5835 1295.9522 1362.4194 1386.1173 1407.2861 1429.2197 1441.2885 1468.4498 1495.9102 1590.7579 1609.3701 1635.7975 3091.7814 3096.8281 3107.0444 3109.7241 3147.2513 3155.4095 3174.1470 3177.9456 3193.5331 3207.5103 3212.3389 3.7073 2.7140 6.0001 3.5634 3.6759 5.5062 3.4317 4.4154 4.8786 2.9908 3.9351 2.6282 3.7894 4.6003 4.8346 2.3933 1.4711 2.4171 1.7775 1.6181 1.4079 1.6112 2.1215 1.7359 2.6490 1.4025 2.5062 1.3541 1.3557 2.8938 1.1925 1.2893 1.7356 1.5738 1.2088 1.3832 1.5124 1.4013 2.0017 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