Gaussian 09 GINC-KIMIK2033 CBGUSER 000187218 EM64L-G09RevD.01 12-Oct-2017 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 231.03379999999987 0 1 AuxInfo=1/0/N:14,15,9,13,7,11,6,4,5,8,12,10,1,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:23ClClOC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s4;s4;s4;s1s5;s5;s3s6;s7;s2s10s11;s8;s9;s13s14;s6;s7;s9;s11;s13;s14;s15;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29730.inp" -scrdir="/scratch/" chk=000187218.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 000187218 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 35 35 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 12.0000000 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 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 2 3 3 4 4 4 5 5 6 6 7 7 8 9 9 10 11 11 13 13 14 14 15 8 12 10 23 5 6 7 8 9 10 16 11 17 13 14 18 12 12 19 15 20 15 21 22 1.7238 1.716 1.3656 0.9945 1.4795 1.3981 1.4083 1.4031 1.4043 1.405 1.0894 1.3944 1.0897 1.3965 1.3973 1.091 1.4061 1.397 1.0916 1.3979 1.0902 1.3993 1.0896 1.0898 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 5 5 6 4 4 8 4 4 10 4 4 11 1 1 5 5 5 14 3 3 6 7 7 12 2 2 10 8 8 15 9 9 15 13 13 14 3 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 13 13 13 14 14 14 15 15 15 23 6 7 7 8 9 9 10 16 16 11 17 17 5 13 13 14 18 18 6 12 12 12 19 19 10 11 11 15 20 20 15 21 21 14 22 22 113.1423 119.4552 120.0035 120.5384 121.3934 120.3458 118.2608 118.8618 121.7993 119.3335 120.2743 119.799 119.9261 119.4403 118.6325 121.9264 120.409 119.4706 120.1199 115.5175 123.9028 120.5793 119.6386 120.5349 119.8265 119.6245 120.2683 120.1071 118.9257 120.3936 120.6807 120.3295 119.7694 119.9011 120.148 119.7706 120.0815 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 23 23 6 6 7 7 5 5 7 7 5 5 6 6 4 4 9 9 4 4 8 8 4 4 16 16 4 4 17 17 1 1 5 5 5 5 18 18 3 3 6 6 7 7 19 19 8 8 20 20 9 9 21 21 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 10 10 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 6 12 8 9 8 9 10 16 10 16 11 17 11 17 1 13 1 13 14 18 14 18 3 12 3 12 12 19 12 19 15 20 15 20 15 21 15 21 2 11 2 11 2 10 2 10 14 22 14 22 13 22 13 22 179.1705 -1.0422 -121.4662 58.4969 59.1474 -120.8895 -179.5953 1.2635 -0.2123 -179.3535 179.505 -0.7547 0.1253 179.8656 0.2384 179.8929 -179.7255 -0.071 179.8704 0.12 -0.1654 -179.9157 -179.9547 0.2503 -0.792 179.4131 -0.0718 179.8555 -179.8118 0.1156 179.8827 -0.0566 0.2254 -179.7139 0.2451 -179.8006 179.9939 -0.0518 0.1121 -179.9781 179.8891 -0.2011 -179.9813 0.1095 0.0909 -179.8183 -0.1443 179.8977 179.7948 -0.1632 -0.0872 179.8707 179.9585 -0.0836 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 125 138 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 32722 LenC2= 5829 LenP2D= 19274. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 5.36D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 125 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00711 0.01720 0.01810 0.02019 0.02034 0.02046 0.02053 0.02060 0.02072 0.02080 0.02096 0.02104 0.02111 0.02117 0.02117 0.02126 0.02129 0.02147 0.02148 0.02791 0.13744 0.15916 0.15997 0.15999 0.16001 0.16014 0.16070 0.16241 0.17343 0.21863 0.22301 0.22570 0.23032 0.24036 0.24932 0.24994 0.25082 0.25570 0.27271 0.29480 0.33246 0.34629 0.34702 0.34741 0.34819 0.34842 0.34875 0.34916 0.35271 0.41200 0.41471 0.41831 0.43041 0.44432 0.44919 0.45469 0.45786 0.45999 0.46131 0.47631 0.48820 0.50061 0.53206 RFO step: Lambda=-1.28980800D-07. 1 2 0.00023862 0.00000004 0.00000016 0.00000015 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 3.46320 3.46795 2.63453 1.87894 2.82344 2.67643 2.68727 2.68309 2.69407 2.66879 2.06760 2.66528 2.06473 2.66271 2.66319 2.07019 2.67514 2.65348 2.06654 2.66842 2.06673 2.67054 2.06902 2.06909 1.92205 2.07945 2.12375 2.07902 2.17994 2.07461 2.02863 2.11179 2.11629 2.05470 2.10302 2.09711 2.08297 2.11426 2.02700 2.14106 2.13158 2.05983 2.09147 2.06007 2.15472 2.06839 2.08079 2.10634 2.09603 2.05647 2.10338 2.12333 2.08581 2.08863 2.10869 2.09201 2.09140 2.09974 2.08723 2.08847 2.10748 3.12889 -0.00862 -2.33251 0.81012 0.85682 -2.28373 -3.10104 0.07175 -0.00595 -3.11634 3.09576 -0.03252 0.00189 -3.12639 0.05627 -3.13182 -3.08635 0.00875 3.13361 0.01901 -0.00703 -3.12163 -3.13168 0.00604 -0.02022 3.11749 0.00193 -3.13392 3.13032 -0.00553 3.09515 -0.03522 -0.00211 -3.13248 -0.00126 -3.13384 3.11286 -0.01972 -0.00447 3.13538 3.14122 -0.00211 3.13798 -0.00183 -0.00933 3.13405 -0.00663 3.13895 3.12362 -0.01399 0.00826 -3.13736 3.14079 -0.00482 0.00006 -0.00008 0.00009 -0.00004 0.00001 0.00000 0.00004 0.00002 0.00001 -0.00007 0.00002 -0.00002 0.00000 0.00002 -0.00001 0.00000 0.00008 0.00001 0.00002 -0.00004 0.00002 0.00004 0.00000 0.00000 -0.00007 -0.00001 0.00005 -0.00004 0.00000 -0.00001 0.00000 0.00003 0.00000 -0.00003 0.00001 0.00001 -0.00002 0.00003 0.00000 -0.00003 0.00002 -0.00002 0.00001 -0.00001 -0.00002 0.00003 0.00004 -0.00001 -0.00003 0.00004 0.00003 -0.00007 0.00003 -0.00003 0.00000 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 -0.00026 -0.00041 -0.00005 -0.00006 0.00004 0.00002 0.00002 0.00004 0.00000 0.00002 0.00001 -0.00002 0.00002 0.00008 0.00003 0.00001 0.00008 0.00009 0.00003 0.00000 0.00003 0.00005 0.00001 0.00001 0.00012 0.00001 0.00004 -0.00005 -0.00006 -0.00001 0.00007 0.00003 0.00001 -0.00005 -0.00001 0.00001 0.00000 0.00004 0.00009 -0.00013 0.00001 0.00000 -0.00002 -0.00003 -0.00004 0.00007 0.00013 -0.00006 -0.00007 0.00011 0.00007 -0.00018 0.00010 -0.00007 -0.00003 -0.00003 0.00001 0.00002 -0.00002 0.00002 0.00000 -0.00003 -0.00003 0.00041 0.00031 0.00043 0.00034 -0.00001 -0.00005 -0.00003 -0.00007 0.00003 0.00005 0.00005 0.00007 -0.00007 -0.00013 0.00002 -0.00004 0.00008 0.00006 -0.00001 -0.00004 -0.00002 -0.00002 0.00002 0.00002 -0.00002 -0.00003 -0.00004 -0.00005 -0.00001 -0.00002 0.00005 0.00004 0.00005 -0.00001 0.00007 0.00002 0.00000 0.00005 0.00000 0.00005 0.00002 -0.00003 0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00004 -0.00004 0.00002 0.00002 0.00026 -0.00013 0.00018 -0.00005 -0.00003 -0.00002 0.00006 0.00004 0.00003 -0.00017 0.00005 -0.00004 -0.00002 0.00000 -0.00006 0.00000 0.00013 -0.00004 0.00003 -0.00011 0.00003 0.00005 -0.00001 -0.00001 -0.00046 -0.00002 0.00019 -0.00016 0.00007 -0.00002 -0.00005 0.00011 0.00004 -0.00015 0.00005 0.00007 -0.00013 0.00014 -0.00008 -0.00004 0.00008 -0.00013 0.00005 -0.00004 -0.00005 0.00009 0.00012 -0.00002 -0.00009 0.00012 0.00009 -0.00021 0.00007 -0.00014 0.00007 -0.00005 0.00000 0.00005 0.00000 -0.00006 0.00006 -0.00006 -0.00003 -0.00055 -0.00043 -0.00066 -0.00054 0.00003 0.00008 0.00015 0.00020 -0.00009 0.00010 -0.00020 -0.00001 -0.00001 0.00030 -0.00013 0.00019 -0.00008 0.00005 0.00003 0.00016 0.00002 -0.00001 -0.00003 -0.00006 0.00012 0.00012 -0.00007 -0.00006 0.00008 0.00015 -0.00023 -0.00016 -0.00021 0.00009 -0.00034 -0.00004 0.00007 -0.00010 0.00010 -0.00007 -0.00016 0.00002 -0.00016 0.00001 0.00005 0.00007 -0.00003 0.00000 0.00017 0.00014 -0.00014 -0.00016 0.00000 -0.00054 0.00013 -0.00010 0.00001 0.00000 0.00009 0.00007 0.00003 -0.00015 0.00006 -0.00006 0.00000 0.00008 -0.00004 0.00001 0.00021 0.00005 0.00006 -0.00011 0.00005 0.00010 0.00000 0.00000 -0.00035 -0.00002 0.00023 -0.00021 0.00001 -0.00003 0.00002 0.00014 0.00006 -0.00020 0.00004 0.00009 -0.00013 0.00017 0.00001 -0.00018 0.00009 -0.00012 0.00003 -0.00007 -0.00009 0.00016 0.00025 -0.00009 -0.00016 0.00023 0.00016 -0.00039 0.00017 -0.00021 0.00004 -0.00008 0.00000 0.00008 -0.00003 -0.00004 0.00006 -0.00008 -0.00006 -0.00014 -0.00012 -0.00023 -0.00020 0.00002 0.00003 0.00011 0.00013 -0.00006 0.00015 -0.00015 0.00006 -0.00008 0.00017 -0.00010 0.00015 0.00000 0.00011 0.00002 0.00013 0.00000 -0.00003 -0.00001 -0.00004 0.00009 0.00009 -0.00011 -0.00011 0.00007 0.00013 -0.00018 -0.00012 -0.00016 0.00008 -0.00027 -0.00003 0.00008 -0.00005 0.00010 -0.00003 -0.00014 -0.00001 -0.00014 -0.00001 0.00003 0.00006 -0.00003 0.00000 0.00013 0.00010 -0.00011 -0.00014 3.46320 3.46741 2.63466 1.87883 2.82345 2.67643 2.68735 2.68317 2.69410 2.66864 2.06767 2.66522 2.06473 2.66280 2.66315 2.07020 2.67535 2.65353 2.06660 2.66831 2.06678 2.67064 2.06903 2.06910 1.92170 2.07943 2.12398 2.07881 2.17995 2.07458 2.02866 2.11194 2.11635 2.05450 2.10307 2.09720 2.08284 2.11443 2.02701 2.14088 2.13167 2.05970 2.09150 2.06000 2.15463 2.06855 2.08104 2.10626 2.09587 2.05670 2.10354 2.12295 2.08598 2.08842 2.10873 2.09193 2.09141 2.09981 2.08720 2.08843 2.10755 3.12881 -0.00867 -2.33265 0.81001 0.85659 -2.28393 -3.10103 0.07178 -0.00584 -3.11621 3.09570 -0.03238 0.00174 -3.12633 0.05618 -3.13165 -3.08645 0.00889 3.13361 0.01911 -0.00701 -3.12150 -3.13168 0.00601 -0.02023 3.11746 0.00203 -3.13382 3.13021 -0.00563 3.09522 -0.03510 -0.00229 -3.13260 -0.00142 -3.13376 3.11260 -0.01974 -0.00440 3.13533 3.14133 -0.00214 3.13784 -0.00184 -0.00947 3.13405 -0.00659 3.13901 3.12359 -0.01399 0.00839 -3.13726 3.14068 -0.00497 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000094 0.000024 0.000838 0.000239 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.380188e-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 3 3 4 4 4 5 5 6 6 7 7 8 9 9 10 11 11 13 13 14 14 15 8 12 10 23 5 6 7 8 9 10 16 11 17 13 14 18 12 12 19 15 20 15 21 22 1.8326 1.8352 1.3941 0.9943 1.4941 1.4163 1.422 1.4198 1.4256 1.4123 1.0941 1.4104 1.0926 1.409 1.4093 1.0955 1.4156 1.4042 1.0936 1.4121 1.0937 1.4132 1.0949 1.0949 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-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 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 10 5 5 6 4 4 8 4 4 10 4 4 11 1 1 5 5 5 14 3 3 6 7 7 12 2 2 10 8 8 15 9 9 15 13 13 14 3 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 13 13 13 14 14 14 15 15 15 23 6 7 7 8 9 9 10 16 16 11 17 17 5 13 13 14 18 18 6 12 12 12 19 19 10 11 11 15 20 20 15 21 21 14 22 22 110.1252 119.1436 121.6816 119.1192 124.9012 118.8666 116.2322 120.9969 121.2546 117.7254 120.4943 120.1557 119.3456 121.1381 116.1387 122.6735 122.1303 118.0194 119.8323 118.0332 123.4566 118.5098 119.2208 120.6846 120.0938 117.8268 120.515 121.6581 119.5082 119.6694 120.8192 119.8633 119.8285 120.3062 119.5894 119.6604 120.7498 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 23 23 6 6 7 7 5 5 7 7 5 5 6 6 4 4 9 9 4 4 8 8 4 4 16 16 4 4 17 17 1 1 5 5 5 5 18 18 3 3 6 6 7 7 19 19 8 8 20 20 9 9 21 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 10 10 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 6 12 8 9 8 9 10 16 10 16 11 17 11 17 1 13 1 13 14 18 14 18 3 12 3 12 12 19 12 19 15 20 15 20 15 21 15 21 2 11 2 11 2 10 2 10 14 22 14 22 13 22 13 179.2723 -0.4936 -133.6432 46.4167 49.092 -130.8481 -177.6768 4.111 -0.341 -178.5532 177.3738 -1.8635 0.1083 -179.1289 3.2238 -179.4404 -176.8348 0.5011 179.5424 1.0889 -0.4028 -178.8562 -179.4319 0.3459 -1.1585 178.6193 0.1107 -179.5601 179.3541 -0.3167 177.3393 -2.018 -0.1208 -179.478 -0.0722 -179.5558 178.354 -1.1296 -0.2563 179.644 179.9788 -0.1209 179.7928 -0.1049 -0.5344 179.5679 -0.3796 179.8484 178.9701 -0.8019 0.4731 -179.7575 179.9542 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 231.03379999999987 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 0.74381 1.22405 0.97447 1.00948 1.08830 0.92332 1.80052 1.78728 1.80129 0.22692 0.22806 0.22747 0.90140 0.73247 0.90433 0.87054 0.61098 0.93639 0.74381 1.22405 0.97436 1.00984 1.08533 0.93015 1.78371 1.80280 1.80259 0.22816 0.22747 0.22703 0.68897 0.92263 0.92453 0.52489 0.96214 0.93955 1.13225 0.85949 0.94580 0.88891 1.03737 1.29000 1.14924 0.22176 0.50522 0.38768 1.17431 0.81387 0.75350 0.41545 0.90919 0.80237 0.91056 -0.14375 0.20149 -0.22078 1.17430 0.81380 0.75421 0.38988 0.91641 0.91112 0.79903 -0.13625 -0.26608 0.20754 1.17430 0.81398 0.74810 0.55633 0.90074 0.81357 0.93347 0.12383 0.24200 0.21761 1.17433 0.81401 0.74994 0.53950 0.92120 0.79849 0.91517 0.09895 0.23214 0.15431 1.17435 0.81378 0.74499 0.69381 0.93953 0.82147 0.84119 0.10598 -0.00533 0.25583 1.17437 0.81398 0.75428 0.54013 0.93403 0.92369 0.76708 0.08243 0.15985 0.23304 1.17438 0.81394 0.77529 0.24283 0.91615 0.82678 0.81812 -0.09202 0.15327 -0.06688 1.17435 0.81405 0.75305 0.50418 0.92787 0.79127 0.91027 0.00218 0.21397 0.10193 1.17425 0.81398 0.73742 0.67121 0.78450 0.90285 0.94710 -0.04456 0.27084 0.15356 1.17435 0.81404 0.75304 0.50476 0.90853 0.94060 0.78066 0.01979 0.11587 0.22199 1.17438 0.81413 0.75487 0.51028 0.92265 0.93311 0.76855 0.00227 0.11538 0.24058 1.17439 0.81414 0.75639 0.52145 0.94680 0.90835 0.76443 0.14385 -0.03468 0.22796 0.51147 0.20890 0.51661 0.21935 0.51642 0.22668 0.51362 0.23496 0.51400 0.22998 0.51804 0.24675 0.51770 0.24506 0.47410 0.16590 -0.8183 1.0604 -0.4286 1.4063 -85.2187 -100.0123 -100.4871 -1.8270 -0.1089 2.2506 10.0207 -4.7729 -5.2477 -1.8270 -0.1089 2.2506 -83.1947 56.7430 21.4872 -32.4460 21.1820 31.7836 -8.5820 7.9457 14.7655 -1.4369 -4237.4377 -827.2001 -527.6773 -19.1461 120.0830 -81.2649 -141.0825 -5.3893 -141.3144 -899.3391 -879.6675 -238.5313 -18.9240 -4.6848 -28.8014 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 231.03379999999987 AuxInfo=1/0/N:14,15,9,13,7,11,6,4,5,8,12,10,1,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:23ClClOC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s4;s4;s4;s1s5;s5;s3s6;s7;s2s10s11;s8;s9;s13s14;s6;s7;s9;s11;s13;s14;s15;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.924955 0.000000 6.522930 3.075447 0.000000 3.241533 4.652378 3.714629 0.000000 2.839993 6.145181 4.913924 1.494101 0.000000 4.399861 4.108925 2.405989 1.416304 2.509848 0.000000 3.245009 4.129709 4.229148 1.422040 2.546819 2.447099 0.000000 1.832645 7.090483 6.093687 2.583757 1.419831 3.721792 3.208995 0.000000 4.133706 6.906063 5.248889 2.514247 1.425639 3.034541 3.685077 2.416148 0.000000 5.311225 2.792347 1.394135 2.461821 3.816976 1.412262 2.835798 4.956870 4.387707 0.000000 4.394385 2.820700 3.754346 2.459064 3.836862 2.827055 1.410406 4.578617 4.858264 2.462158 0.000000 5.285521 1.835159 2.474609 2.817504 4.310674 2.430428 2.427863 5.279930 5.123137 1.415625 1.404162 0.000000 2.760294 8.466902 7.278823 3.876656 2.482214 4.906516 4.562776 1.409046 2.812202 6.225556 5.953622 6.643999 0.000000 4.633624 8.310352 6.578087 3.827404 2.481067 4.399674 4.911067 2.803909 1.409299 5.775757 6.172228 6.517296 2.441667 0.000000 4.090904 9.008973 7.489788 4.364068 2.871252 5.182437 5.270077 2.437080 2.442663 6.572528 6.638625 7.176465 1.412067 1.413189 0.000000 4.878171 4.943758 2.589897 2.193411 2.737834 1.094129 3.449973 3.948118 2.854718 2.151595 3.920640 3.411542 4.923856 4.086543 4.982090 0.000000 2.843756 4.987068 5.321706 2.185643 2.775144 3.440535 1.092608 3.025376 3.964395 3.928343 2.166443 3.415698 4.275330 4.989652 5.117987 4.362252 0.000000 5.004942 6.527158 4.690015 2.683466 2.167928 2.780411 3.870960 3.407943 1.095496 3.995314 4.817579 4.851483 3.907518 2.173082 3.434834 2.496005 4.348554 0.000000 4.868329 2.953378 4.640784 3.453572 4.725070 3.920549 2.181584 5.301193 5.788347 3.448613 1.093565 2.169665 6.652765 7.050235 7.425035 5.014043 2.503960 5.787848 0.000000 2.844321 9.220805 8.181097 4.751683 3.461844 5.830092 5.270450 2.169588 3.905662 7.101361 6.644260 7.427607 1.093664 3.439517 2.184594 5.886609 4.841544 5.000999 7.247134 0.000000 5.728362 8.971758 7.057080 4.686685 3.465355 5.068608 5.805449 3.898732 2.172532 6.398622 6.995817 7.232727 3.437139 1.094881 2.181156 4.618313 5.936830 2.498938 7.892084 4.351446 0.000000 4.932346 10.102622 8.524936 5.458942 3.966133 6.250177 6.341418 3.428405 3.439979 7.647569 7.719329 8.270636 2.173241 2.185913 1.094918 5.984327 6.127762 4.346281 8.482275 2.514279 2.525517 0.000000 7.154325 2.474177 0.994292 4.430202 5.738328 3.242344 4.688403 6.884550 6.150239 1.971325 3.925412 2.528840 8.126014 7.505589 8.399914 3.563499 5.764705 5.584072 4.638168 9.001491 7.995955 9.449935 0.000000 1.0084719 0.2428972 0.2079465 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= 175 175 176 176 176 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 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= 6555 NPrTT= 32722 LenC2= 5797 LenP2D= 19106. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 5.73D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 176 176 176 176 176 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -1456.24449946525 -1456.29657296480 -0.052073499548 -1456.48788497453 -0.191312009732 -1456.49980884214 -0.011923867606 -1456.52617290226 -0.026364060122 -1456.52721831512 -0.001045412864 -1456.52734356635 -0.000125251226 -1456.52735461148 -0.000011045131 -1456.52735745616 -0.000002844686 -1456.52740634356 -0.000048887394 -1456.52740647358 -0.000000130024 -1456.52740638269 0.000000090889 -1456.52740661529 -0.000000232591 -1456.52740662217 -0.000000006881 -1456.52740662244 -0.000000000275 -1456.52740662248 -0.000000000036 -1456.52740662247 0.000000000007 -1456.52740662 17 1.452120484026e+03 -5.639693788546e+03 1.628936569938e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853835. IVT= 120152 IEndB= 120152 NGot= 939524096 MDV= 800734414 LenX= 800734414 LenY= 800700849 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.21956326e-01 4.17182504e-01 -1.68615050e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 17 17 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.014991921 -0.045815962 -0.008127284 0.052996283 -0.002432788 -0.001809697 0.018649687 0.006550891 0.020781013 -0.007773996 0.002289674 0.000347431 0.007496721 0.001962290 -0.000268434 0.001622159 0.000129654 -0.004194154 -0.002608811 -0.001577137 -0.006167256 -0.013895081 0.024109674 0.003291510 0.001301241 0.005623666 0.003070732 -0.007617773 0.000564373 -0.000916741 0.001629441 -0.002556198 -0.007656744 -0.039126256 0.001590750 0.001402562 -0.006256784 -0.004570679 -0.000717701 -0.004813266 0.010811248 0.003057066 -0.010619042 0.001161718 0.000758712 0.000187201 0.000606850 0.002437516 -0.000869901 -0.000061963 -0.002205822 0.002469925 0.001683130 -0.000249831 0.001164878 -0.000277030 -0.001617727 -0.000916471 -0.002627611 -0.000310323 -0.001731317 0.003397191 0.000670402 -0.003745233 -0.000070789 0.000147930 -0.002535527 -0.000490953 -0.001723160 0.052996283 0.011490546 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1456.54249214971 -1456.54250789191 -0.000015742193 -1456.54250764436 0.000000247547 -1456.54250804071 -0.000000396352 -1456.54250804797 -0.000000007256 -1456.54250805245 -0.000000004484 -1456.54250805253 -0.000000000075 -1456.54250805254 -0.000000000014 -1456.54250805255 -0.000000000014 -1456.54250805 9 1.451245312785e+03 -5.587801472822e+03 1.603431869303e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853835. IVT= 120152 IEndB= 120152 NGot= 939524096 MDV= 800734414 LenX= 800734414 LenY= 800700849 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= 16653 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 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 -100.724857 -100.706720 -18.804946 -9.989464 -9.976249 -9.976142 -9.941950 -9.936823 -9.929824 -9.927585 -9.925743 -9.924504 -9.922411 -9.920669 -9.918624 -9.203656 -9.185787 -7.029088 -7.016092 -7.015331 -7.011509 -6.997972 -6.997367 -0.987372 -0.823462 -0.814379 -0.778334 -0.765360 -0.717754 -0.694714 -0.679020 -0.661713 -0.584353 -0.575329 -0.558527 -0.548043 -0.505118 -0.468798 -0.457927 -0.443642 -0.426346 -0.420397 -0.405137 -0.396676 -0.390663 -0.382598 -0.360024 -0.355449 -0.351048 -0.330090 -0.327479 -0.315613 -0.314281 -0.302124 -0.295363 -0.293268 -0.270551 -0.253430 -0.233206 -0.223904 -0.207810 -0.074204 -0.055709 -0.047357 -0.036474 -0.029629 -0.020508 0.044471 0.074673 0.092190 0.099533 0.110598 0.121715 0.127735 0.136593 0.143596 0.155167 0.161872 0.173923 0.195596 0.200543 0.211082 0.218873 0.223677 0.246354 0.256885 0.266104 0.270436 0.290846 0.305906 0.314122 0.320440 0.325671 0.334849 0.343289 0.350257 0.355353 0.360521 0.366932 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2.565507 1.829425 2.133611 2.202542 2.234703 1.787701 1.730743 1.945663 1.961228 1.647063 1.628745 1.488636 1.699543 1.582034 1.376309 1.395645 1.513817 1.540347 1.511222 1.361343 1.499966 1.549154 1.290457 1.406759 1.581106 1.478589 1.775914 1.501780 1.943577 1.901762 1.610320 1.859144 2.216663 2.364407 1.388784 1.480965 1.538109 1.744298 1.509340 1.485066 1.534374 2.666352 1.814095 2.542857 1.754073 1.786771 1.763341 1.437890 1.400331 1.184478 1.215245 1.313802 1.528642 1.730815 1.554828 1.447195 1.498348 1.126051 0.976435 1.183128 1.369671 1.308366 1.299216 1.762910 1.352509 1.570255 1.533295 1.338756 1.489403 1.490652 1.584812 1.792979 1.770974 1.776364 2.086506 1.765554 1.769878 1.688113 2.122133 1.942080 1.995374 1.539672 1.681596 2.177194 2.019255 2.003394 2.038898 1.932697 1.657771 2.381255 2.114594 1.865330 2.384926 2.650926 2.251022 2.140278 2.074394 2.953645 2.293074 2.871374 2.686484 2.555511 2.784519 3.069039 2.949005 2.630559 2.744753 2.743691 2.688839 2.625002 2.743948 2.581172 2.933982 2.965950 2.792083 2.910633 2.984543 2.801413 3.027435 2.957194 2.958821 2.831122 2.960981 3.160443 3.158138 2.750572 3.268412 3.239849 2.723706 3.197659 2.916638 2.755004 2.844118 2.887406 2.968783 5.073211 16.516949 16.521174 16.573980 16.516126 16.575515 16.515466 34.864531 34.884983 57.409729 57.404442 57.410168 57.405769 57.406761 57.404088 57.400408 57.395781 57.397323 57.395718 57.385708 57.378945 105.845715 561.935650 561.970085 1.451245312785D+03 PT1029.300S 2017-10-12T16:58:21.000+02:00 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 Cl Cl O C C C C C C C C C C C C H H H H H H H H 0.008929 -0.002006 -0.417716 0.383792 0.436043 -0.523923 -0.398055 -0.385596 -0.382879 0.438139 -0.193121 -0.411146 -0.233637 -0.236208 -0.223077 0.279628 0.264046 0.256903 0.251421 0.256024 0.235205 0.237234 0.359998 0.00000 -9.97614 -9.94195 -9.93682 -9.92982 -9.92759 -9.92574 -9.92450 -9.92241 -9.92067 -9.91862 -9.20366 -9.18579 -7.02909 -7.01609 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0.90588 0.91382 0.94394 0.96048 0.97379 1.00030 1.00797 1.01867 1.03908 1.05413 1.11162 1.13111 1.15046 1.17520 1.20646 1.21703 1.26253 1.33922 1.41805 1.46372 1.71644 5.85651 5.88327 5.89343 5.90036 5.90868 5.94140 8.80085 8.84152 22.22624 22.40242 22.51055 22.54774 22.55511 22.58791 22.62510 22.65012 22.67635 22.68662 22.76048 22.76814 41.50895 217.70302 217.74969 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 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 -100.72486 -100.70672 -18.80495 -9.98946 -9.97625 -9.97614 -9.94195 -9.93682 -9.92982 -9.92759 -9.92574 -9.92450 -9.92241 -9.92067 -9.91862 -9.20366 -9.18579 -7.02909 -7.01609 -7.01533 -7.01151 -6.99797 -6.99737 -0.98737 -0.82346 -0.81438 -0.77833 -0.76536 -0.71775 -0.69471 -0.67902 -0.66171 -0.58435 -0.57533 -0.55853 -0.54804 -0.50512 -0.46880 -0.45793 -0.44364 -0.42635 -0.42040 -0.40514 -0.39668 -0.39066 -0.38260 -0.36002 -0.35545 -0.35105 -0.33009 -0.32748 -0.31561 -0.31428 -0.30212 -0.29536 -0.29327 -0.27055 -0.25343 -0.23321 -0.22390 -0.20781 -0.07420 -0.05571 -0.04736 -0.03647 -0.02963 -0.02051 0.04447 0.07467 0.09219 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 0.74383 1.22402 0.97476 1.00995 1.08889 0.92942 1.80149 1.78503 1.80096 0.22722 0.22880 0.22786 0.90899 0.69659 0.89584 0.92177 0.63461 0.95036 0.74384 1.22402 0.97474 1.01020 1.08680 0.93443 1.78216 1.80285 1.80234 0.22893 0.22776 0.22743 0.66077 0.91971 0.91662 0.57467 0.98033 0.96158 1.13230 0.85944 0.94912 0.89766 1.03104 1.27745 1.14832 0.22259 0.49879 0.40032 1.17436 0.81390 0.75381 0.43613 0.89811 0.80703 0.89529 -0.14972 0.17686 -0.20515 1.17435 0.81385 0.75311 0.43365 0.90813 0.89493 0.80031 -0.14452 -0.26292 0.19282 1.17432 0.81400 0.74715 0.57077 0.89560 0.81775 0.92184 0.11514 0.24677 0.21061 1.17436 0.81403 0.75059 0.55772 0.91095 0.80077 0.90567 0.10713 0.22741 0.15682 1.17450 0.81380 0.74133 0.74509 0.93001 0.76967 0.82635 0.09382 -0.00636 0.24410 1.17440 0.81399 0.75413 0.55840 0.93192 0.90522 0.77021 0.08700 0.14658 0.23254 1.17442 0.81397 0.77227 0.28101 0.91219 0.81900 0.81161 -0.09788 0.14735 -0.04494 1.17438 0.81407 0.75414 0.51886 0.91967 0.79622 0.90211 0.01777 0.20817 0.11224 1.17443 0.81396 0.73607 0.71250 0.72746 0.89242 0.93266 -0.02147 0.24964 0.10765 1.17439 0.81407 0.75436 0.51853 0.90414 0.92755 0.78295 0.02035 0.11446 0.21808 1.17440 0.81415 0.75480 0.52389 0.91488 0.92097 0.77292 0.00244 0.12539 0.23453 1.17442 0.81416 0.75682 0.53234 0.94347 0.89150 0.76731 0.14209 -0.01359 0.21726 0.50990 0.21333 0.51367 0.22262 0.51460 0.22931 0.51103 0.23408 0.51139 0.23134 0.51489 0.25031 0.51463 0.24742 0.47445 0.16504 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 Cl Cl O C C C C C C C C C C C C H H H H H H H H -0.050395 -0.059179 -0.417032 0.399367 0.436301 -0.513938 -0.405452 -0.332305 -0.374390 0.411002 -0.217618 -0.325325 -0.228877 -0.238367 -0.225789 0.276768 0.263711 0.256089 0.254894 0.257277 0.234794 0.237956 0.360510 0.00000 -5.63609156e-01 5.29492557e-01 -1.62492638e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.4326 1.3458 -0.4130 2.0085 -86.8297 -101.2695 -101.1650 -2.8259 -1.2258 2.8616 9.5917 -4.8481 -4.7436 -2.8259 -1.2258 2.8616 -102.7122 59.2477 28.4642 -29.8854 25.4802 31.5648 -9.5002 7.8407 17.7927 -2.0871 -4501.6552 -908.4975 -554.0397 -73.8517 92.0255 -147.3449 -191.3583 -31.9621 -194.8184 -957.1573 -931.8092 -251.2302 -24.1083 -18.3103 -55.5804 0 -1456.5425081 4.807E-9 5.0E-5 7.1311783,-3.604437,-3.5267413,-2.1010011,-0.9113486,2.1275658 C01 [X(C12H8Cl2O1)] -0.5636092 0.5294926 -0.1624926 @ 0.000009842 -0.000050682 -0.000024037 -0.000082238 -0.000002784 0.000000769 0.000073136 0.000046791 0.000114458 -0.000056339 0.000014591 0.000013370 0.000007494 0.000036756 0.000018490 0.000074884 -0.000026515 -0.000045920 0.000053164 -0.000017706 -0.000016340 0.000010794 -0.000015566 0.000003956 -0.000041203 -0.000002176 0.000007176 -0.000179210 -0.000017929 -0.000036145 -0.000089671 0.000023382 0.000043795 0.000223130 -0.000021485 -0.000070038 -0.000032485 0.000096687 0.000019875 0.000025974 0.000034772 0.000029507 -0.000004856 -0.000058526 -0.000024511 0.000007095 0.000004098 0.000026963 0.000013345 0.000006355 -0.000010428 0.000013978 -0.000005481 -0.000001586 0.000013444 0.000003212 -0.000015878 0.000003564 -0.000020001 -0.000010389 0.000004481 0.000000435 0.000002573 -0.000002248 -0.000009297 0.000000134 -0.000046074 -0.000018931 -0.000025796 231.03379999999987 AuxInfo=1/0/N:14,15,9,13,7,11,6,4,5,8,12,10,1,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:23ClClOC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s4;s4;s4;s1s5;s5;s3s6;s7;s2s10s11;s8;s9;s13s14;s6;s7;s9;s11;s13;s14;s15;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000187218 EM64L-G09RevD.01 12-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C12H8Cl2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 231.03379999999987 0 1 AuxInfo=1/0/N:14,15,9,13,7,11,6,4,5,8,12,10,1,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:23ClClOC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s4;s4;s4;s1s5;s5;s3s6;s7;s2s10s11;s8;s9;s13s14;s6;s7;s9;s11;s13;s14;s15;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30209.inp" -scrdir="/scratch/" chk=000187218-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 000187218 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 35 35 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 12.0000000 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 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000248 0.000056 0.007555 0.002467 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.664072e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1076.5818191251 182 416 182 61 61 IExCor= 1009 DFT=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 0 231.03379999999987 AuxInfo=1/0/N:14,15,9,13,7,11,6,4,5,8,12,10,1,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:23ClClOC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s4;s4;s4;s1s5;s5;s3s6;s7;s2s10s11;s8;s9;s13s14;s6;s7;s9;s11;s13;s14;s15;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.924954 0.000000 6.522930 3.075446 0.000000 3.241534 4.652377 3.714629 0.000000 2.839993 6.145181 4.913925 1.494101 0.000000 4.399861 4.108925 2.405989 1.416303 2.509848 0.000000 3.245009 4.129709 4.229148 1.422041 2.546819 2.447098 0.000000 1.832645 7.090482 6.093687 2.583757 1.419831 3.721792 3.208995 0.000000 4.133705 6.906063 5.248889 2.514246 1.425638 3.034541 3.685076 2.416147 0.000000 5.311225 2.792346 1.394135 2.461821 3.816976 1.412262 2.835798 4.956870 4.387707 0.000000 4.394385 2.820700 3.754346 2.459064 3.836863 2.827054 1.410407 4.578617 4.858264 2.462157 0.000000 5.285521 1.835158 2.474609 2.817504 4.310675 2.430428 2.427864 5.279931 5.123137 1.415625 1.404162 0.000000 2.760293 8.466901 7.278823 3.876656 2.482214 4.906515 4.562775 1.409046 2.812202 6.225556 5.953622 6.643999 0.000000 4.633624 8.310351 6.578087 3.827404 2.481066 4.399673 4.911067 2.803909 1.409299 5.775757 6.172228 6.517295 2.441667 0.000000 4.090904 9.008973 7.489789 4.364068 2.871253 5.182437 5.270077 2.437080 2.442663 6.572528 6.638626 7.176465 1.412068 1.413190 0.000000 4.878172 4.943757 2.589896 2.193410 2.737834 1.094130 3.449974 3.948119 2.854719 2.151595 3.920640 3.411543 4.923856 4.086543 4.982091 0.000000 2.843756 4.987068 5.321706 2.185643 2.775144 3.440534 1.092608 3.025375 3.964394 3.928342 2.166443 3.415698 4.275330 4.989651 5.117987 4.362252 0.000000 5.004942 6.527157 4.690015 2.683465 2.167928 2.780411 3.870960 3.407943 1.095497 3.995314 4.817578 4.851483 3.907518 2.173082 3.434835 2.496005 4.348554 0.000000 4.868328 2.953378 4.640784 3.453572 4.725070 3.920549 2.181584 5.301193 5.788347 3.448613 1.093565 2.169665 6.652765 7.050234 7.425036 5.014043 2.503960 5.787847 0.000000 2.844322 9.220805 8.181097 4.751683 3.461844 5.830092 5.270450 2.169588 3.905661 7.101361 6.644260 7.427608 1.093664 3.439517 2.184593 5.886609 4.841544 5.000999 7.247134 0.000000 5.728362 8.971758 7.057081 4.686685 3.465355 5.068609 5.805449 3.898733 2.172533 6.398623 6.995817 7.232728 3.437139 1.094881 2.181156 4.618314 5.936830 2.498939 7.892085 4.351445 0.000000 4.932346 10.102622 8.524936 5.458942 3.966133 6.250176 6.341417 3.428405 3.439978 7.647569 7.719329 8.270636 2.173242 2.185913 1.094917 5.984327 6.127762 4.346281 8.482275 2.514279 2.525516 0.000000 7.154325 2.474177 0.994292 4.430202 5.738328 3.242345 4.688404 6.884551 6.150240 1.971325 3.925412 2.528840 8.126014 7.505588 8.399915 3.563498 5.764705 5.584072 4.638168 9.001491 7.995956 9.449935 0.000000 C12H8Cl2O 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 0 231.03379999999987 AuxInfo=1/0/N:14,15,9,13,7,11,6,4,5,8,12,10,1,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:23ClClOC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s4;s4;s4;s1s5;s5;s3s6;s7;s2s10s11;s8;s9;s13s14;s6;s7;s9;s11;s13;s14;s15;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;; 1.0084721 0.2428972 0.2079465 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= 6555 NPrTT= 32722 LenC2= 5797 LenP2D= 19106. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 5.73D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 176 176 176 176 176 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -1456.28985857018 -1456.32374104685 -0.033882476669 -1456.50683440822 -0.183093361371 -1456.51225907251 -0.005424664288 -1456.54159228691 -0.029333214403 -1456.54221610900 -0.000623822087 -1456.54239486822 -0.000178759221 -1456.54240454156 -0.000009673339 -1456.54240752923 -0.000002987675 -1456.54253455826 -0.000127029025 -1456.54253451341 0.000000044851 -1456.54253457652 -0.000000063118 -1456.54253478904 -0.000000212521 -1456.54253480122 -0.000000012174 -1456.54253480159 -0.000000000369 -1456.54253480168 -0.000000000090 -1456.54253480170 -0.000000000021 -1456.54253480169 0.000000000004 -1456.54253480 18 1.451245345896e+03 -5.587801748920e+03 1.603432049097e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=141854131. IVT= 120448 IEndB= 120448 NGot= 939524096 MDV= 800734118 LenX= 800734118 LenY= 800700553 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= 16653 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= 939523680 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=141740742. 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= 16653 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= 1.03D-14 1.39D-09 XBig12= 4.92D+02 1.13D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.03D-14 1.39D-09 XBig12= 6.40D+01 1.92D+00. 69 vectors produced by pass 2 Test12= 1.03D-14 1.39D-09 XBig12= 4.82D-01 8.82D-02. 69 vectors produced by pass 3 Test12= 1.03D-14 1.39D-09 XBig12= 5.43D-04 2.62D-03. 60 vectors produced by pass 4 Test12= 1.03D-14 1.39D-09 XBig12= 1.29D-07 3.78D-05. 13 vectors produced by pass 5 Test12= 1.03D-14 1.39D-09 XBig12= 1.81D-11 5.36D-07. 3 vectors produced by pass 6 Test12= 1.03D-14 1.39D-09 XBig12= 3.43D-15 6.42D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 352 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 153.46 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 236.506 -12.116 147.540 -3.280 -5.350 76.343 416.335 -17.924 316.441 -8.746 -21.640 132.781 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1132.800S 2017-10-12T17:03:11.000+02:00 -100.72485 -100.70672 -18.80495 -9.98947 -9.97625 -9.97614 -9.94195 -9.93682 -9.92982 -9.92758 -9.92574 -9.92450 -9.92241 -9.92067 -9.91862 -9.20365 -9.18579 -7.02908 -7.01609 -7.01533 -7.01151 -6.99797 -6.99737 -0.98737 -0.82346 -0.81438 -0.77833 -0.76536 -0.71775 -0.69471 -0.67902 -0.66171 -0.58435 -0.57533 -0.55853 -0.54804 -0.50512 -0.46880 -0.45793 -0.44364 -0.42634 -0.42040 -0.40514 -0.39667 -0.39066 -0.38260 -0.36002 -0.35545 -0.35104 -0.33009 -0.32748 -0.31561 -0.31428 -0.30212 -0.29536 -0.29327 -0.27056 -0.25343 -0.23321 -0.22390 -0.20781 -0.07420 -0.05571 -0.04736 -0.03648 -0.02963 -0.02051 0.04447 0.07467 0.09219 0.09954 0.11060 0.12172 0.12774 0.13660 0.14360 0.15517 0.16188 0.17393 0.19561 0.20054 0.21112 0.21889 0.22372 0.24636 0.25692 0.26611 0.27046 0.29085 0.30592 0.31412 0.32045 0.32568 0.33483 0.34331 0.35027 0.35535 0.36054 0.36694 0.37093 0.37384 0.37841 0.38779 0.38876 0.39454 0.40514 0.41879 0.42199 0.43829 0.44671 0.44779 0.45840 0.48386 0.49277 0.49723 0.51884 0.53328 0.54739 0.55539 0.58556 0.60052 0.60829 0.61200 0.62466 0.63262 0.66345 0.68137 0.69273 0.70322 0.72349 0.73046 0.74542 0.74782 0.77917 0.79347 0.81972 0.86029 0.88544 0.90586 0.91382 0.94396 0.96048 0.97379 1.00029 1.00798 1.01866 1.03915 1.05413 1.11166 1.13114 1.15050 1.17520 1.20644 1.21705 1.26256 1.33923 1.41804 1.46372 1.71645 5.85650 5.88324 5.89342 5.90039 5.90866 5.94135 8.80086 8.84150 22.22624 22.40242 22.51055 22.54775 22.55512 22.58791 22.62510 22.65013 22.67635 22.68662 22.76048 22.76814 41.50895 217.70303 217.74969 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 Cl Cl O C C C C C C C C C C C C H H H H H H H H -0.050358 -0.059197 -0.417021 0.399285 0.436316 -0.513822 -0.405455 -0.332431 -0.374465 0.410977 -0.217611 -0.325250 -0.228831 -0.238348 -0.225800 0.276762 0.263714 0.256117 0.254891 0.257275 0.234786 0.237948 0.360519 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 Cl Cl O C C C C C C C C C C C C -0.050358 -0.059197 -0.056502 0.399285 0.436316 -0.237060 -0.141741 -0.332431 -0.118348 0.410977 0.037279 -0.325250 0.028445 -0.003562 0.012148 0.00000 5.25242036e-01 -3.96905652e-01 -4.37142260e-01 2.36505777e+02 -1.21160286e+01 1.47540259e+02 -3.27985503e+00 -5.35031475e+00 7.63429444e+01 -3.9765 0.0016 0.0017 0.0022 5.2806 8.5575 44.3181 52.5570 81.2042 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 44.3141 52.5447 81.2024 144.0268 163.7861 198.2720 229.3172 243.8828 271.8317 308.7416 370.8765 388.6395 424.8968 451.5953 458.2158 466.7978 500.8642 545.7152 554.2597 620.9435 630.1986 671.5768 704.5315 716.7859 731.3013 762.1485 811.2216 864.8202 884.1712 891.1642 944.4928 951.4746 986.5371 1005.0528 1011.2689 1029.0948 1066.4316 1123.4834 1149.8849 1173.2363 1174.5742 1218.4463 1252.3011 1271.3317 1313.4661 1355.5526 1374.9391 1420.2373 1434.2578 1456.2986 1487.3551 1565.3124 1584.3889 1603.8854 1610.4610 3135.4598 3147.4235 3161.7349 3162.4587 3164.5628 3176.8844 3182.7714 3502.3102 7.5269 9.2918 5.5585 7.2603 6.2252 7.3019 8.7864 6.8288 7.2933 6.0549 8.2469 6.3142 4.1402 1.1733 3.5562 3.4522 4.9645 7.6394 4.0080 5.4768 6.8240 7.2032 3.4736 6.9249 3.5244 1.2439 1.3656 1.4053 3.9181 1.6858 1.3318 1.3841 1.3318 5.2812 6.1035 3.5601 1.8009 1.7037 1.4600 1.3051 1.1279 1.8613 1.6016 1.4424 2.0879 5.9385 9.1692 2.4650 2.8151 2.7124 3.2231 6.0301 7.6996 7.0166 6.6247 1.0858 1.0904 1.0886 1.0951 1.0921 1.0998 1.0972 1.0648 0.0087 0.0151 0.0216 0.0887 0.0984 0.1691 0.2722 0.2393 0.3175 0.3401 0.6683 0.5619 0.4404 0.1410 0.4399 0.4432 0.7338 1.3404 0.7255 1.2442 1.5968 1.9141 1.0159 2.0962 1.1105 0.4257 0.5295 0.6193 1.8047 0.7888 0.7000 0.7383 0.7637 3.1431 3.6776 2.2214 1.2067 1.2670 1.1374 1.0585 0.9168 1.6281 1.4798 1.3736 2.1222 6.4293 10.2129 2.9294 3.4119 3.3892 4.2010 8.7052 11.3879 10.6346 10.1232 6.2896 6.3644 6.4116 6.4527 6.4436 6.5398 6.5484 7.6957 0.4538 0.4221 0.4180 0.4671 0.7469 0.5214 4.8513 1.0410 0.3077 0.9604 6.9433 3.8855 7.5464 136.6529 15.7646 4.2385 15.9745 14.9852 5.2283 2.2057 1.7629 21.4235 1.4859 21.2825 3.3573 103.0497 23.0328 3.1912 21.9857 19.2750 0.9592 0.5788 0.0640 44.9718 35.4241 30.8542 10.3445 3.4924 2.7486 129.3606 51.3389 5.2739 11.1228 48.1308 3.6947 10.0844 22.1393 22.6160 6.8208 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