Gaussian 09 GINC-KIMIK2019 CBGUSER 000186868 EM64L-G09RevD.01 13-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 215.56889999999993 0 1 AuxInfo=1/0/N:12,10,11,13,14,6,7,15,5,9,8,1,4,3,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1,14.1/rA:22ClOO1O1C3C3C3C3C3C3C3CC3C3C3HHHHHHH/rB:;;;;s5;s5;s2s3s5;s2s4s6;s7;s7;s6;s10;s11;s1s13s14;s12;s12;s12;s10;s11;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27049.inp" -scrdir="/scratch/" chk=000186868.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 000186868 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 35 16 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 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 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 2 2 3 4 5 5 5 6 6 7 7 10 10 11 11 12 12 12 13 13 14 14 15 8 9 8 9 6 7 8 9 12 10 11 13 19 14 20 16 17 18 15 21 15 22 1.7231 1.4379 1.4187 1.1867 1.1895 1.3466 1.4627 1.5078 1.5221 1.467 1.4047 1.4048 1.3965 1.0904 1.3965 1.0904 1.1026 1.1049 1.1049 1.3976 1.0908 1.3976 1.0909 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 6 6 7 5 5 9 5 5 10 2 2 3 2 2 4 7 7 13 7 7 14 6 6 6 16 16 17 10 10 15 11 11 15 1 1 13 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 9 7 8 8 9 12 12 10 11 11 3 5 5 4 6 6 13 19 19 14 20 20 16 17 18 17 18 18 15 21 21 15 22 22 13 14 14 109.5903 129.716 109.491 120.793 108.5566 131.1051 120.3382 119.7842 119.7835 120.432 118.7776 105.9718 135.2505 120.1037 106.3899 133.5063 119.9322 120.1593 119.908 119.9302 120.1657 119.9037 112.5114 111.6419 111.6446 107.2774 107.3198 106.0922 118.82 120.6173 120.5623 118.8211 120.6144 120.564 118.9671 118.9692 122.0636 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 8 8 7 7 8 8 6 6 8 8 6 6 7 7 5 5 12 12 5 5 5 9 9 9 5 5 11 11 5 5 10 10 7 7 19 19 7 7 20 20 10 10 21 21 11 11 22 22 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 8 8 9 9 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 12 12 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 3 5 4 6 9 12 9 12 10 11 10 11 2 3 2 3 2 4 2 4 16 17 18 16 17 18 13 19 13 19 14 20 14 20 15 21 15 21 15 22 15 22 1 14 1 14 1 13 1 13 179.8827 -0.1396 -179.7685 0.1729 -179.873 0.1202 0.0583 -179.9485 88.1798 -92.0177 -91.7448 88.0577 0.0464 -179.9813 179.9849 -0.0428 -0.1438 179.7863 179.8622 -0.2077 0.6092 -120.0759 121.351 -179.3984 59.9165 -58.6566 -179.8663 0.3999 0.3326 -179.4013 179.8514 -0.4013 -0.3475 179.3998 -0.0867 -179.8374 179.6479 -0.1029 0.1159 179.8588 -179.6321 0.1108 179.8642 -0.147 -0.3849 179.604 -179.8789 0.1323 0.3782 -179.6107 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 120 132 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 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= 5886 NPrTT= 30225 LenC2= 5270 LenP2D= 18056. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 7.96D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00126 0.00884 0.00981 0.01233 0.01597 0.01817 0.01873 0.02029 0.02089 0.02107 0.02121 0.02124 0.02127 0.02142 0.02171 0.04642 0.05280 0.06680 0.07394 0.14309 0.14795 0.15801 0.16001 0.16008 0.16037 0.16041 0.16505 0.18856 0.21983 0.23474 0.24112 0.25000 0.25019 0.25313 0.25465 0.26659 0.27319 0.29036 0.30825 0.32686 0.33127 0.33278 0.33439 0.34342 0.34715 0.34744 0.34880 0.35960 0.36403 0.39368 0.40694 0.41846 0.42591 0.44908 0.45382 0.46059 0.48681 0.56162 0.98734 1.10135 RFO step: Lambda=-6.79821163D-07. 1 2 3 0.00116484 0.00000111 0.00000000 0.00000123 0.00000086 0.00000086 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 3.43133 2.72399 2.73656 2.33815 2.33916 2.61432 2.77615 2.85988 2.82286 2.83346 2.69742 2.69865 2.65934 2.06458 2.66073 2.06461 2.08627 2.09318 2.08387 2.66428 2.06643 2.66283 2.06636 1.86528 2.27076 1.87754 2.13485 1.89816 2.30315 2.08124 2.11239 2.10867 2.06212 2.10908 1.89168 2.28239 2.12755 1.89204 2.26354 2.11660 2.09900 2.06690 2.11213 2.09111 2.07992 1.95024 1.94641 1.91510 1.87883 1.90659 1.86414 2.07475 2.10668 2.10173 2.07861 2.10290 2.10167 2.07869 2.08249 2.12198 -3.13868 0.01145 3.12277 -0.00803 3.13858 0.03683 0.00575 -3.09599 0.39531 -2.74462 -2.75617 0.38708 -0.01089 3.14038 3.13864 0.00672 0.00126 -3.12843 3.10889 -0.02079 0.65294 -1.45084 2.77043 -2.44540 1.73400 -0.32791 -3.12820 0.05393 0.01177 -3.08928 3.12075 -0.02909 -0.01923 3.11412 0.00395 -3.12886 3.10573 -0.02708 0.01078 -3.13424 -3.12262 0.01554 3.13659 -0.01297 -0.01376 3.11987 3.13930 0.00568 0.00113 -3.13248 0.00009 -0.00028 0.00026 0.00020 -0.00011 -0.00011 0.00005 0.00007 -0.00006 0.00006 -0.00007 -0.00005 0.00001 0.00001 0.00002 -0.00001 0.00000 -0.00005 0.00000 -0.00003 -0.00001 -0.00004 -0.00001 -0.00001 -0.00010 0.00002 0.00008 0.00001 0.00002 -0.00003 -0.00013 0.00009 0.00004 0.00006 0.00004 -0.00009 0.00000 -0.00005 0.00005 -0.00001 0.00002 -0.00001 -0.00001 0.00003 -0.00002 -0.00003 -0.00001 -0.00001 0.00004 0.00000 0.00002 -0.00002 -0.00001 0.00002 -0.00002 0.00000 0.00003 -0.00001 -0.00001 0.00003 0.00001 -0.00003 0.00000 0.00002 0.00000 -0.00001 -0.00002 -0.00003 -0.00002 -0.00001 0.00000 0.00000 0.00003 -0.00001 0.00002 -0.00002 0.00000 0.00002 0.00001 0.00003 0.00002 0.00000 -0.00002 0.00001 -0.00001 -0.00002 0.00000 -0.00002 -0.00001 -0.00003 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00058 0.00046 0.00000 -0.00024 -0.00048 0.00053 0.00044 0.00005 -0.00003 -0.00006 -0.00010 0.00005 0.00000 0.00004 0.00008 0.00000 -0.00004 0.00008 -0.00003 0.00005 -0.00003 0.00004 -0.00013 0.00005 -0.00009 0.00003 0.00009 0.00025 -0.00033 -0.00007 0.00016 -0.00010 0.00047 0.00017 -0.00063 0.00013 -0.00005 -0.00009 0.00004 0.00002 -0.00005 0.00004 0.00005 -0.00009 -0.00004 -0.00005 0.00005 0.00047 -0.00052 0.00008 0.00011 -0.00002 -0.00009 0.00012 -0.00007 -0.00006 0.00010 0.00012 -0.00021 0.00022 -0.00019 0.00033 0.00051 0.00101 0.00073 0.00054 0.00025 0.00019 -0.00007 0.00072 0.00047 -0.00023 -0.00070 -0.00066 -0.00113 -0.00067 -0.00048 -0.00041 -0.00022 -0.00205 -0.00259 -0.00270 -0.00237 -0.00291 -0.00302 -0.00038 -0.00062 -0.00013 -0.00037 0.00049 0.00086 0.00024 0.00061 -0.00004 -0.00012 0.00019 0.00011 -0.00017 0.00000 -0.00053 -0.00037 0.00007 0.00012 0.00014 0.00020 0.00004 -0.00002 -0.00013 -0.00019 0.00092 -0.00101 0.00072 0.00023 -0.00008 0.00013 -0.00018 0.00019 -0.00013 0.00023 -0.00006 -0.00005 0.00003 -0.00001 0.00008 -0.00011 0.00001 -0.00021 -0.00001 -0.00010 -0.00007 -0.00013 -0.00006 0.00018 -0.00009 -0.00001 0.00010 -0.00002 0.00021 -0.00019 -0.00039 0.00015 0.00024 0.00012 0.00010 -0.00021 -0.00030 -0.00023 0.00053 -0.00008 0.00014 -0.00004 -0.00007 0.00011 -0.00004 -0.00006 0.00020 -0.00015 0.00019 -0.00035 0.00018 -0.00028 0.00002 0.00026 -0.00031 0.00006 0.00025 -0.00027 -0.00024 0.00051 -0.00042 -0.00048 -0.00022 -0.00011 -0.00053 -0.00049 -0.00100 -0.00095 -0.00143 -0.00108 -0.00090 -0.00055 0.00094 0.00087 0.00052 0.00045 0.00072 0.00085 0.00069 0.00082 0.00026 -0.00008 -0.00032 0.00030 -0.00004 -0.00028 -0.00017 -0.00061 -0.00051 -0.00094 0.00014 -0.00014 0.00047 0.00020 0.00012 0.00005 0.00055 0.00048 -0.00005 -0.00032 0.00022 -0.00005 0.00018 0.00033 0.00024 0.00039 -0.00021 -0.00036 0.00006 -0.00009 0.00093 -0.00159 0.00118 0.00023 -0.00032 -0.00035 0.00035 0.00063 -0.00008 0.00020 -0.00012 -0.00015 0.00008 -0.00001 0.00012 -0.00004 0.00001 -0.00025 0.00007 -0.00013 -0.00002 -0.00016 -0.00002 0.00005 -0.00003 -0.00009 0.00013 0.00007 0.00046 -0.00052 -0.00046 0.00031 0.00015 0.00058 0.00026 -0.00084 -0.00017 -0.00028 0.00044 -0.00005 0.00016 -0.00010 -0.00003 0.00016 -0.00013 -0.00010 0.00015 -0.00010 0.00066 -0.00086 0.00026 -0.00017 0.00000 0.00017 -0.00018 -0.00001 0.00019 -0.00018 -0.00012 0.00030 -0.00020 -0.00067 0.00011 0.00039 0.00048 0.00024 -0.00046 -0.00070 -0.00124 -0.00115 -0.00018 -0.00009 0.00071 0.00017 -0.00014 -0.00068 0.00005 0.00037 0.00028 0.00060 -0.00179 -0.00267 -0.00302 -0.00207 -0.00295 -0.00329 -0.00056 -0.00122 -0.00064 -0.00131 0.00063 0.00072 0.00071 0.00081 0.00008 -0.00007 0.00073 0.00059 -0.00022 -0.00032 -0.00031 -0.00041 0.00024 0.00045 0.00039 0.00059 -0.00017 -0.00038 -0.00007 -0.00028 3.43226 2.72240 2.73774 2.33838 2.33883 2.61397 2.77650 2.86052 2.82278 2.83366 2.69730 2.69850 2.65942 2.06457 2.66085 2.06458 2.08628 2.09294 2.08395 2.66415 2.06641 2.66266 2.06633 1.86533 2.27073 1.87744 2.13499 1.89823 2.30361 2.08072 2.11193 2.10898 2.06227 2.10966 1.89194 2.28155 2.12738 1.89176 2.26398 2.11655 2.09916 2.06681 2.11210 2.09127 2.07979 1.95013 1.94656 1.91501 1.87949 1.90573 1.86440 2.07458 2.10668 2.10189 2.07843 2.10289 2.10186 2.07851 2.08237 2.12228 -3.13888 0.01078 3.12289 -0.00763 3.13906 0.03707 0.00529 -3.09670 0.39407 -2.74577 -2.75635 0.38699 -0.01018 3.14055 3.13850 0.00604 0.00131 -3.12806 3.10917 -0.02020 0.65115 -1.45351 2.76742 -2.44747 1.73106 -0.33120 -3.12876 0.05271 0.01113 -3.09059 3.12137 -0.02837 -0.01852 3.11493 0.00402 -3.12894 3.10646 -0.02650 0.01056 -3.13456 -3.12294 0.01513 3.13683 -0.01252 -0.01337 3.12047 3.13912 0.00530 0.00106 -3.13276 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000278 0.000055 0.004995 0.001165 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.538366e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 2 2 3 4 5 5 5 6 6 7 7 10 10 11 11 12 12 12 13 13 14 14 15 8 9 8 9 6 7 8 9 12 10 11 13 19 14 20 16 17 18 15 21 15 22 1.8158 1.4415 1.4481 1.2373 1.2378 1.3834 1.4691 1.5134 1.4938 1.4994 1.4274 1.4281 1.4073 1.0925 1.408 1.0925 1.104 1.1077 1.1027 1.4099 1.0935 1.4091 1.0935 -DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 8 6 6 7 5 5 9 5 5 10 2 2 3 2 2 4 7 7 13 7 7 14 6 6 6 16 16 17 10 10 15 11 11 15 1 1 13 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 9 7 8 8 9 12 12 10 11 11 3 5 5 4 6 6 13 19 19 14 20 20 16 17 18 17 18 18 15 21 21 15 22 22 13 14 14 106.873 130.105 107.5751 122.318 108.7564 131.9608 119.2461 121.0309 120.8182 118.1509 120.8411 108.3854 130.7712 121.8994 108.4059 129.6912 121.2721 120.2636 118.4247 121.0162 119.8115 119.1706 111.7402 111.521 109.7273 107.6489 109.2397 106.8076 118.8745 120.7036 120.42 119.0957 120.4873 120.4167 119.1001 119.3179 121.5804 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 9 9 8 8 7 7 8 8 6 6 8 8 6 6 7 7 5 5 12 12 5 5 5 9 9 9 5 5 11 11 5 5 10 10 7 7 19 19 7 7 20 20 10 10 21 21 11 11 22 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 8 8 9 9 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 12 12 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 3 5 4 6 9 12 9 12 10 11 10 11 2 3 2 3 2 4 2 4 16 17 18 16 17 18 13 19 13 19 14 20 14 20 15 21 15 21 15 22 15 22 1 14 1 14 1 13 1 -179.8331 0.6558 178.9218 -0.46 179.8272 2.1104 0.3294 -177.3874 22.6494 -157.2554 -157.9172 22.1781 -0.6238 179.9305 179.8307 0.385 0.0722 -179.2457 178.1265 -1.1914 37.411 -83.1267 158.7342 -140.1111 99.3512 -18.7879 -179.2327 3.0898 0.6746 -177.003 178.8056 -1.6669 -1.1019 178.4257 0.2261 -179.2708 177.9452 -1.5517 0.6175 -179.579 -178.913 0.8905 179.7132 -0.7429 -0.7884 178.7555 179.8684 0.3255 0.0648 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 215.56889999999993 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7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 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 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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 0.74381 1.22404 0.97435 1.00997 1.08815 0.92530 1.78303 1.80220 1.80372 0.22824 0.22756 0.22679 0.68020 0.91434 0.94095 0.51417 0.95903 0.94899 1.13246 0.85914 0.96346 0.87820 1.10116 1.08266 1.23016 0.26371 0.23517 0.47297 1.13249 0.85912 0.98508 0.81772 1.30406 1.11434 0.98143 0.39676 0.17712 0.32508 1.13249 0.85913 0.98408 0.81828 1.13181 1.28605 0.98232 0.20106 0.38705 0.33166 1.17432 0.81372 0.74969 0.51798 0.94035 0.89441 0.78369 -0.12806 -0.00672 0.27945 1.17442 0.81379 0.75888 0.45607 0.88756 0.94550 0.74633 -0.05075 -0.09164 0.20220 1.17426 0.81385 0.75099 0.42883 0.89910 0.80959 0.92991 -0.15836 0.22560 -0.23904 1.17457 0.81381 0.80315 0.27025 0.80789 0.92554 0.74333 0.11851 0.09638 0.14869 1.17455 0.81387 0.80383 0.25229 0.92954 0.80962 0.74215 0.09977 0.10527 0.15190 1.17437 0.81396 0.75429 0.54668 0.92570 0.75983 0.93688 0.07559 0.23356 0.15678 1.17437 0.81396 0.75428 0.54725 0.92544 0.75979 0.93711 0.07463 0.23248 0.15722 1.17411 0.81432 0.72203 0.72962 0.95472 0.87391 0.93685 0.23039 0.14882 0.21280 1.17435 0.81407 0.75388 0.50523 0.92711 0.77252 0.93072 0.02294 0.22057 0.07292 1.17435 0.81407 0.75392 0.50548 0.92732 0.77227 0.93064 0.02449 0.22001 0.07207 1.17439 0.81398 0.75569 0.61210 0.79846 0.82969 0.96789 -0.06400 0.24953 0.01929 0.50606 0.24559 0.50298 0.23763 0.50298 0.23749 0.51567 0.23068 0.51563 0.23058 0.51257 0.22500 0.51255 0.22498 3.0195 -3.9624 -0.0185 4.9817 -116.3957 -98.7460 -81.9517 5.3431 0.0710 0.1838 -17.3646 0.2851 17.0794 5.3431 0.0710 0.1838 -39.1780 -20.7072 -1.3608 -35.1700 3.6408 -0.4246 -27.6838 5.0944 -0.7895 0.7501 -5268.1291 -765.7018 -304.4565 -24.5281 0.6456 52.7039 -6.5363 0.6918 -3.4500 -943.3277 -769.6560 -178.3548 -0.8100 0.3447 3.1870 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 215.56889999999993 AuxInfo=1/0/N:12,10,11,13,14,6,7,15,5,9,8,1,4,3,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1,14.1/rA:22ClOO1O1C3C3C3C3C3C3C3CC3C3C3HHHHHHH/rB:;;;;s5;s5;s2s3s5;s2s4s6;s7;s7;s6;s10;s11;s1s13s14;s12;s12;s12;s10;s11;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.376506 0.000000 7.018043 2.331834 0.000000 9.541504 2.350264 4.614632 0.000000 6.113839 2.396729 2.503374 3.544989 0.000000 7.080911 2.386321 3.548504 2.474962 1.383438 0.000000 4.644875 3.793464 3.121677 4.961190 1.469077 2.586613 0.000000 7.044229 1.441475 1.237297 3.501345 1.513385 2.338509 2.612610 0.000000 8.410484 1.448126 3.496258 1.237829 2.339724 1.493792 3.786660 2.320922 0.000000 4.096576 4.893688 4.492460 5.591837 2.521445 3.132528 1.427413 3.887810 4.554137 0.000000 4.100429 4.438186 3.000530 6.019041 2.519358 3.818010 1.428064 3.048544 4.798650 2.449556 0.000000 7.249981 3.794011 5.010978 3.037875 2.633627 1.499402 3.332603 3.823720 2.582282 3.257573 4.691498 0.000000 2.788350 6.195533 5.450135 6.993847 3.815496 4.527290 2.470503 5.061825 5.945751 1.407262 2.832279 4.547386 0.000000 2.790760 5.840779 4.299187 7.340503 3.812875 5.026572 2.468600 4.446898 6.135048 2.827600 1.407998 5.665777 2.460520 0.000000 1.815781 6.574261 5.353488 7.742188 4.298091 5.293634 2.829099 5.267699 6.599629 2.425763 2.428493 5.588540 1.409879 1.409108 0.000000 6.607557 4.490342 5.360759 3.975144 2.908904 2.166405 3.185695 4.266999 3.429468 2.898271 4.452342 1.104005 4.008158 5.243934 5.043736 0.000000 7.285723 4.361781 5.503877 3.562135 3.143159 2.166486 3.666330 4.355684 3.184837 3.281587 5.091729 1.107666 4.502151 5.956568 5.697266 1.785288 0.000000 8.289666 4.033767 5.631542 2.637167 3.456459 2.140201 4.337276 4.404634 2.642358 4.346818 5.641819 1.102738 5.614456 6.669323 6.639926 1.799220 1.774640 0.000000 4.941774 4.947513 5.020964 5.202125 2.754062 2.877147 2.191580 4.209007 4.323411 1.092527 3.446863 2.600313 2.153529 3.919446 3.408910 2.344994 2.364175 3.678728 0.000000 4.953031 4.104219 2.303238 5.980193 2.742038 4.083475 2.187315 2.705055 4.760802 3.444143 1.092545 5.190265 3.924651 2.162333 3.416052 5.069738 5.700395 6.033655 4.359170 0.000000 2.918541 7.068775 6.480301 7.632237 4.698503 5.212670 3.462954 6.021577 6.671922 2.178902 3.925644 4.958593 1.093508 3.448440 2.178248 4.364185 4.741948 5.988803 2.485870 5.017895 0.000000 2.922806 6.513728 4.710574 8.186301 4.694558 5.965525 3.460460 5.092924 6.967547 3.921035 2.177237 6.688936 3.448566 1.093470 2.177486 6.261299 7.025180 7.662873 5.012762 2.495358 4.347250 0.000000 1.3966345 0.2482038 0.2129613 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 166 166 166 166 166 MxSgAt= 22 MxSgA2= 22. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 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= 5886 NPrTT= 30225 LenC2= 5266 LenP2D= 17943. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 7.11D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 165 165 165 165 165 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -1107.85986148760 -1107.73912927248 0.120732215124 -1108.08814748066 -0.349018208180 -1108.08183886313 0.006308617530 -1108.13754818344 -0.055709320315 -1108.18644764089 -0.048899457447 -1108.18710772732 -0.000660086432 -1108.18722528295 -0.000117555635 -1108.18724907604 -0.000023793090 -1108.18725065969 -0.000001583648 -1108.18719556242 0.000055097276 -1108.18719510438 0.000000458039 -1108.18719579145 -0.000000687075 -1108.18719593059 -0.000000139139 -1108.18719597769 -0.000000047102 -1108.18719598043 -0.000000002737 -1108.18719598066 -0.000000000231 -1108.18719598066 -0.000000000003 -1108.18719598069 -0.000000000026 -1108.18719598 19 1.104821283003e+03 -4.590544203615e+03 1.385341701015e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383063. IVT= 109410 IEndB= 109410 NGot= 939524096 MDV= 828729806 LenX= 828729806 LenY= 828699781 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.18794851e+00 -1.55891287e+00 -7.26915700e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 17 8 8 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.045809536 -0.001708867 -0.000050623 -0.011849017 0.011627422 0.000010711 0.035198295 0.071890871 0.000459916 -0.066608881 -0.042440576 -0.000421025 0.007583683 0.020128245 0.000168743 -0.023613101 -0.004708596 -0.000247717 -0.004460460 -0.003135390 0.000030858 -0.029139814 -0.067135586 -0.000111441 0.066496173 0.030816894 0.000335350 -0.002493445 0.000024392 -0.005190746 -0.002441781 0.000756487 0.005190690 0.007628619 -0.019745631 -0.000033520 0.001929731 0.000040975 -0.007667067 0.001861682 0.000406092 0.007688576 -0.022548751 0.000701340 -0.000018058 0.000663564 0.001637480 -0.000005862 -0.002144360 0.000516885 -0.000519183 -0.002134901 0.000590538 0.000407888 -0.001577442 -0.000035696 -0.002557539 -0.001532071 0.000087666 0.002546257 0.001688960 -0.000188305 -0.001384531 0.001683781 -0.000126640 0.001368320 0.071890871 0.020601676 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1108.21088313827 -1108.21092165425 -0.000038515981 -1108.21091748221 0.000004172042 -1108.21092200167 -0.000004519457 -1108.21095652277 -0.000034521101 -1108.21095656526 -0.000000042490 -1108.21095654092 0.000000024336 -1108.21095672145 -0.000000180530 -1108.21095673487 -0.000000013418 -1108.21095673508 -0.000000000208 -1108.21095673522 -0.000000000137 -1108.21095673521 0.000000000003 -1108.21095673522 -0.000000000005 -1108.21095674 13 1.103917158647e+03 -4.564269653032e+03 1.372668679506e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383063. IVT= 109410 IEndB= 109410 NGot= 939524096 MDV= 828729806 LenX= 828729806 LenY= 828699781 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 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 -100.725874 -18.837366 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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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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 0.74384 1.22401 0.97472 1.01020 1.09082 0.92750 1.78175 1.80273 1.80290 0.22883 0.22749 0.22739 0.65738 0.92110 0.92426 0.55263 0.96629 0.96434 1.13252 0.85908 0.96721 0.89468 1.08393 1.09886 1.20427 0.26263 0.28235 0.42772 1.13256 0.85907 0.98335 0.85900 1.28611 1.06805 1.01066 0.40825 0.23932 0.32453 1.13258 0.85907 0.98616 0.84786 1.12309 1.19586 1.04146 0.23543 0.37539 0.35785 1.17436 0.81378 0.75080 0.53600 0.92824 0.86893 0.79983 -0.11048 -0.01171 0.21132 1.17440 0.81386 0.75386 0.46563 0.88404 0.89633 0.79191 -0.03723 -0.04272 0.16848 1.17433 0.81385 0.75105 0.46594 0.89276 0.85263 0.86651 -0.13543 0.04236 -0.10494 1.17463 0.81382 0.80267 0.27782 0.80069 0.87205 0.76780 0.11440 0.09251 0.14310 1.17463 0.81386 0.80329 0.28337 0.92028 0.77717 0.74892 0.09242 0.12478 0.15758 1.17439 0.81397 0.75389 0.56459 0.92531 0.82393 0.86048 0.06592 0.20426 0.16907 1.17440 0.81396 0.75551 0.58103 0.92088 0.82680 0.85779 0.04870 0.18489 0.19089 1.17415 0.81431 0.72191 0.73627 0.96004 0.87108 0.91693 0.25363 0.15343 0.19790 1.17437 0.81406 0.75207 0.53449 0.91875 0.83607 0.86562 0.01448 0.16806 0.14630 1.17438 0.81406 0.75288 0.53684 0.92723 0.83460 0.85692 0.03941 0.15714 0.12424 1.17453 0.81396 0.75332 0.65578 0.75893 0.87252 0.89455 -0.04501 0.13864 0.09908 0.50515 0.24229 0.50342 0.24864 0.50435 0.22134 0.51737 0.22882 0.50889 0.20604 0.51073 0.22706 0.51016 0.22569 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 Cl O O O C C C C C C C C C C C H H H H H H H -0.028184 -0.213241 -0.170894 -0.154749 0.038934 0.131449 0.380952 0.140520 0.103704 -0.355800 -0.354841 -0.799631 -0.224266 -0.217700 -0.116296 0.252563 0.247940 0.274312 0.253803 0.285069 0.262211 0.264146 0.00000 1.38007654e+00 -1.25832057e+00 -7.13800258e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.5078 -3.1983 -1.8143 5.0819 -117.4962 -93.9961 -89.1435 4.0867 4.4800 1.8708 -17.2843 6.2159 11.0684 4.0867 4.4800 1.8708 -43.2727 -0.8840 -41.7126 -28.0539 14.2646 -19.2700 -31.1571 0.6901 -26.5960 18.0136 -5486.7161 -758.7117 -382.0321 -87.2774 113.4211 -14.9981 -199.7203 84.0660 -173.8903 -944.7064 -852.2702 -188.0926 -44.9794 46.7104 -2.3963 0 -1108.2109567 4.082E-9 1.183E-4 -12.8504411,4.6213389,8.2291022,3.0383441,3.3307593,1.3909293 C01 [X(C11H7Cl1O3)] 1.3800765 -1.2583206 -0.7138003 @ 0.000086294 0.000005298 -0.000006818 0.000309037 0.000263456 0.000158274 0.000126404 0.000144358 0.000091995 0.000089091 0.000053838 0.000046555 -0.000067982 -0.000095512 0.000015164 0.000096653 0.000146881 0.000104982 0.000176938 0.000032961 0.000006360 -0.000499440 -0.000142349 -0.000156033 -0.000092044 -0.000337056 -0.000223867 -0.000116898 0.000048752 0.000026834 -0.000073238 -0.000039593 -0.000030515 0.000007091 -0.000045521 -0.000182213 0.000073830 0.000013737 0.000006493 0.000080972 -0.000014913 -0.000005675 -0.000179297 0.000009125 0.000013926 -0.000007348 0.000004070 0.000034951 -0.000020690 0.000012475 0.000048212 0.000009048 -0.000005287 0.000026467 0.000007027 -0.000042515 0.000009980 0.000025523 -0.000013372 0.000008205 -0.000014452 -0.000003010 0.000003276 -0.000016521 0.000004174 0.000003448 215.56889999999993 AuxInfo=1/0/N:12,10,11,13,14,6,7,15,5,9,8,1,4,3,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1,14.1/rA:22ClOO1O1C3C3C3C3C3C3C3CC3C3C3HHHHHHH/rB:;;;;s5;s5;s2s3s5;s2s4s6;s7;s7;s6;s10;s11;s1s13s14;s12;s12;s12;s10;s11;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000186868 EM64L-G09RevD.01 13-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C11H7ClO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 215.56889999999993 0 1 AuxInfo=1/0/N:12,10,11,13,14,6,7,15,5,9,8,1,4,3,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1,14.1/rA:22ClOO1O1C3C3C3C3C3C3C3CC3C3C3HHHHHHH/rB:;;;;s5;s5;s2s3s5;s2s4s6;s7;s7;s6;s10;s11;s1s13s14;s12;s12;s12;s10;s11;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27881.inp" -scrdir="/scratch/" chk=000186868-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 000186868 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 35 16 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 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 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000499 0.000123 0.020823 0.005823 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.114197e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 979.4728336941 172 400 172 57 57 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 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 0 215.56889999999993 AuxInfo=1/0/N:12,10,11,13,14,6,7,15,5,9,8,1,4,3,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1,14.1/rA:22ClOO1O1C3C3C3C3C3C3C3CC3C3C3HHHHHHH/rB:;;;;s5;s5;s2s3s5;s2s4s6;s7;s7;s6;s10;s11;s1s13s14;s12;s12;s12;s10;s11;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.376507 0.000000 7.018043 2.331834 0.000000 9.541504 2.350264 4.614632 0.000000 6.113839 2.396730 2.503374 3.544989 0.000000 7.080911 2.386322 3.548503 2.474962 1.383438 0.000000 4.644875 3.793464 3.121677 4.961190 1.469077 2.586613 0.000000 7.044230 1.441476 1.237297 3.501345 1.513385 2.338510 2.612610 0.000000 8.410484 1.448126 3.496259 1.237828 2.339725 1.493793 3.786661 2.320923 0.000000 4.096576 4.893688 4.492460 5.591836 2.521444 3.132528 1.427413 3.887810 4.554138 0.000000 4.100429 4.438186 3.000530 6.019041 2.519357 3.818010 1.428064 3.048544 4.798651 2.449555 0.000000 7.249982 3.794012 5.010978 3.037874 2.633627 1.499402 3.332603 3.823721 2.582282 3.257573 4.691498 0.000000 2.788350 6.195534 5.450134 6.993846 3.815495 4.527290 2.470503 5.061825 5.945751 1.407262 2.832278 4.547386 0.000000 2.790760 5.840780 4.299187 7.340503 3.812874 5.026571 2.468600 4.446898 6.135049 2.827600 1.407998 5.665778 2.460519 0.000000 1.815781 6.574262 5.353487 7.742188 4.298091 5.293634 2.829099 5.267699 6.599629 2.425764 2.428493 5.588541 1.409879 1.409107 0.000000 6.607557 4.490342 5.360759 3.975143 2.908904 2.166404 3.185695 4.267000 3.429468 2.898271 4.452341 1.104004 4.008157 5.243934 5.043736 0.000000 7.285723 4.361782 5.503876 3.562135 3.143160 2.166486 3.666330 4.355684 3.184837 3.281587 5.091729 1.107665 4.502151 5.956568 5.697266 1.785288 0.000000 8.289666 4.033768 5.631542 2.637167 3.456459 2.140201 4.337277 4.404635 2.642358 4.346818 5.641819 1.102738 5.614456 6.669323 6.639927 1.799221 1.774640 0.000000 4.941774 4.947514 5.020964 5.202125 2.754062 2.877147 2.191580 4.209008 4.323412 1.092527 3.446863 2.600313 2.153529 3.919446 3.408911 2.344994 2.364175 3.678728 0.000000 4.953031 4.104219 2.303238 5.980193 2.742037 4.083475 2.187315 2.705055 4.760803 3.444143 1.092546 5.190265 3.924650 2.162334 3.416052 5.069737 5.700395 6.033655 4.359170 0.000000 2.918541 7.068776 6.480301 7.632237 4.698503 5.212670 3.462954 6.021577 6.671922 2.178902 3.925644 4.958593 1.093509 3.448440 2.178248 4.364185 4.741948 5.988803 2.485870 5.017895 0.000000 2.922807 6.513728 4.710573 8.186301 4.694557 5.965524 3.460460 5.092924 6.967547 3.921036 2.177237 6.688936 3.448566 1.093470 2.177486 6.261299 7.025180 7.662873 5.012762 2.495357 4.347251 0.000000 C11H7ClO3 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 0 215.56889999999993 AuxInfo=1/0/N:12,10,11,13,14,6,7,15,5,9,8,1,4,3,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1,14.1/rA:22ClOO1O1C3C3C3C3C3C3C3CC3C3C3HHHHHHH/rB:;;;;s5;s5;s2s3s5;s2s4s6;s7;s7;s6;s10;s11;s1s13s14;s12;s12;s12;s10;s11;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; 1.3966344 0.2482038 0.2129613 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= 5886 NPrTT= 30225 LenC2= 5266 LenP2D= 17943. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 7.11D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 165 165 165 165 165 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -1107.89063824654 -1107.67488437040 0.215753876139 -1108.09360077120 -0.418716400799 -1108.13724299036 -0.043642219155 -1108.19218739505 -0.054944404689 -1108.20967159973 -0.017484204683 -1108.21076034446 -0.001088744735 -1108.21085092115 -0.000090576681 -1108.21089890214 -0.000047980996 -1108.21090041773 -0.000001515584 -1108.21097287499 -0.000072457261 -1108.21097230660 0.000000568391 -1108.21097303234 -0.000000725740 -1108.21097312552 -0.000000093186 -1108.21097317245 -0.000000046929 -1108.21097317684 -0.000000004391 -1108.21097317716 -0.000000000313 -1108.21097317723 -0.000000000070 -1108.21097317721 0.000000000021 -1108.21097318 19 1.103917099234e+03 -4.564269361234e+03 1.372668455129e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=113383343. IVT= 109690 IEndB= 109690 NGot= 939524096 MDV= 828729526 LenX= 828729526 LenY= 828699501 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= 14878 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= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 939523700 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=113280408. 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 9.50D-15 1.45D-09 XBig12= 1.08D+03 2.72D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 9.50D-15 1.45D-09 XBig12= 2.75D+02 2.70D+00. 66 vectors produced by pass 2 Test12= 9.50D-15 1.45D-09 XBig12= 1.24D+00 1.97D-01. 66 vectors produced by pass 3 Test12= 9.50D-15 1.45D-09 XBig12= 2.28D-03 5.26D-03. 58 vectors produced by pass 4 Test12= 9.50D-15 1.45D-09 XBig12= 5.40D-07 6.54D-05. 15 vectors produced by pass 5 Test12= 9.50D-15 1.45D-09 XBig12= 4.30D-11 6.28D-07. 2 vectors produced by pass 6 Test12= 9.50D-15 1.45D-09 XBig12= 6.71D-15 1.46D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 339 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 152.38 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 259.198 21.420 137.710 -1.406 5.877 60.218 567.117 107.102 327.391 -7.694 15.298 95.627 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1019.300S 2017-10-13T04:33:49.000+02:00 -100.72587 -18.83736 -18.80556 -18.80278 -10.06707 -10.06074 -9.99644 -9.97892 -9.97649 -9.96347 -9.95019 -9.94856 -9.94597 -9.94393 -9.93239 -9.20486 -7.03062 -7.01706 -7.01636 -1.05417 -1.00899 -0.96938 -0.83951 -0.81069 -0.78013 -0.72090 -0.71546 -0.68228 -0.63152 -0.59421 -0.58997 -0.55225 -0.53129 -0.49477 -0.45869 -0.45592 -0.44689 -0.43394 -0.42162 -0.41766 -0.40970 -0.40620 -0.39462 -0.38667 -0.38344 -0.37724 -0.35637 -0.35504 -0.34585 -0.32849 -0.29814 -0.28991 -0.28799 -0.27775 -0.26697 -0.25364 -0.24015 -0.15790 -0.08109 -0.07618 -0.03606 -0.03364 0.00526 0.04919 0.06011 0.07111 0.08021 0.09816 0.11253 0.12111 0.12639 0.12956 0.14639 0.15037 0.15510 0.16607 0.18629 0.19248 0.19950 0.20931 0.23179 0.23514 0.24697 0.25292 0.25817 0.26241 0.27944 0.29948 0.30217 0.30773 0.31306 0.31503 0.33646 0.33841 0.34224 0.35656 0.35929 0.36774 0.37888 0.38197 0.38892 0.39853 0.41448 0.42436 0.43800 0.45438 0.46482 0.47720 0.48269 0.49008 0.49428 0.51237 0.53804 0.55869 0.58648 0.60859 0.61647 0.65563 0.66431 0.67106 0.68316 0.70084 0.72872 0.73452 0.76980 0.77092 0.78242 0.80387 0.81070 0.83070 0.85546 0.86894 0.89649 0.90468 0.91065 0.95958 0.97115 0.98271 1.02486 1.06554 1.06948 1.08724 1.11234 1.13745 1.16914 1.17994 1.21669 1.28630 1.35929 1.44434 1.59357 1.69238 1.70883 5.85269 5.88517 5.88754 8.78690 22.22669 22.40259 22.45043 22.47382 22.53277 22.54282 22.58808 22.64720 22.66846 22.71939 22.74843 41.46767 41.51246 41.51625 217.68908 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 Cl O O O C C C C C C C C C C C H H H H H H H -0.028162 -0.213214 -0.170901 -0.154759 0.038887 0.131610 0.380711 0.140515 0.103685 -0.355625 -0.354797 -0.799642 -0.224289 -0.217629 -0.116304 0.252555 0.247932 0.274313 0.253768 0.285029 0.262215 0.264103 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 O O O C C C C C C C C C C C -0.028162 -0.213214 -0.170901 -0.154759 0.038887 0.131610 0.380711 0.140515 0.103685 -0.101858 -0.069768 -0.024843 0.037925 0.046474 -0.116304 0.00000 1.38072507e+00 -1.43952966e+00 1.37991077e-01 2.59198121e+02 2.14204326e+01 1.37709603e+02 -1.40572531e+00 5.87669570e+00 6.02177420e+01 -7.8562 -2.9273 -0.0012 0.0007 0.0008 4.0586 36.5110 51.8651 84.0602 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 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