Gaussian 09 GINC-KIMIK2035 CBGUSER 000254503 EM64L-G09RevD.01 14-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 221.5981999999999 0 1 AuxInfo=1/0/N:16,13,14,9,10,7,8,11,12,5,15,6,4,1,3,2/E:(2,3)(4,5)(6,7)(8,9)/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:26ClONCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;s2;s2s3;s4;s3;s5;s5;s6;s6;s7;s8;s9;s10;s1s11s12;s13s14;s4;s7;s8;s9;s10;s11;s12;s13;s14;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20868.inp" -scrdir="/scratch/" chk=000254503.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 000254503 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 35 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 12.0000000 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 1.0078250 1.0078250 3 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 16 15 3 4 4 6 5 17 7 8 9 10 11 18 12 19 13 20 14 21 15 22 15 23 16 24 16 25 26 1.7256 1.4524 1.4622 1.4969 1.4491 1.4862 1.1004 1.4043 1.4041 1.4036 1.4055 1.3964 1.0899 1.3967 1.0951 1.3963 1.0912 1.3964 1.0892 1.3979 1.0898 1.3965 1.0902 1.3991 1.0896 1.3995 1.0897 1.0887 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 2 4 2 2 3 3 5 4 4 7 3 3 9 5 5 11 5 5 12 6 6 13 6 6 14 7 7 15 8 8 15 9 9 16 10 10 16 1 1 11 13 13 14 3 3 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 6 6 5 17 5 17 17 7 8 8 9 10 10 11 18 18 12 19 19 13 20 20 14 21 21 15 22 22 15 23 23 16 24 24 16 25 25 11 12 12 14 26 26 113.5933 118.4407 117.6167 113.3131 117.5923 119.7813 116.7333 119.2821 120.412 120.3059 121.7124 117.0534 120.9837 120.0096 120.4702 119.5201 120.1181 119.2404 120.6414 119.2239 119.6887 121.0862 118.9883 120.3928 120.6114 118.7256 120.6877 120.5867 118.6358 120.6278 120.7362 120.25 119.739 120.0111 120.4249 119.6544 119.9207 118.8217 118.9736 122.2046 120.1284 119.9493 119.9221 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D55 D56 D57 D58 D59 D60 6 6 2 2 4 4 2 2 3 3 17 17 4 4 8 8 4 4 7 7 3 3 10 10 3 3 9 9 5 5 18 18 5 5 19 19 6 6 20 20 6 6 21 21 7 7 22 22 8 8 23 23 9 9 24 24 10 10 25 25 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 4 4 6 6 6 6 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 5 17 9 10 9 10 7 8 7 8 7 8 11 18 11 18 12 19 12 19 13 20 13 20 14 21 14 21 15 22 15 22 15 23 15 23 16 24 16 24 16 25 16 25 1 12 1 12 1 11 1 11 14 26 14 26 13 26 13 26 150.8096 -1.3046 25.3364 -160.3616 92.0807 -93.6173 160.7608 -19.281 -131.9875 47.9707 20.9782 -159.0636 -179.9144 0.1912 0.1273 -179.7672 179.7884 -0.2963 -0.2538 179.6615 173.7551 -5.8485 -0.325 -179.9286 -174.0208 4.9882 0.3253 179.3343 0.0478 -179.9518 179.9433 -0.0564 0.1999 -179.9478 -179.7141 0.1381 0.2336 -179.7022 179.8315 -0.1043 -0.2353 179.6726 -179.2421 0.6658 179.9008 -0.1009 -0.0996 179.8987 179.9751 -0.0232 0.1231 -179.8752 -0.1482 -179.9872 179.7875 -0.0516 0.1495 179.9886 -179.7581 0.081 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 141 156 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 36950 LenC2= 6300 LenP2D= 20948. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 7.57D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 141 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00032 0.00295 0.01600 0.01755 0.01988 0.02044 0.02071 0.02080 0.02089 0.02091 0.02099 0.02110 0.02113 0.02120 0.02126 0.02128 0.02130 0.02134 0.02143 0.02176 0.03103 0.05121 0.10013 0.15459 0.15963 0.15982 0.15998 0.16000 0.16002 0.16003 0.16007 0.16042 0.16098 0.18858 0.21979 0.22007 0.22015 0.22964 0.23529 0.24099 0.24698 0.24887 0.25003 0.25182 0.26830 0.31079 0.33632 0.34044 0.34162 0.34303 0.34533 0.34801 0.34832 0.34856 0.34858 0.34890 0.34949 0.35176 0.36131 0.41093 0.41612 0.41701 0.41817 0.43436 0.45141 0.45223 0.45492 0.46032 0.46137 0.46523 0.47725 0.52686 RFO step: Lambda=-3.22683111D-06. 1 2 3 0.00238985 0.00000679 0.00000000 0.00003364 0.00003359 0.00003359 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 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 D55 D56 D57 D58 D59 D60 3.44698 2.98274 2.82242 2.82979 2.76173 2.80725 2.08289 2.67661 2.68116 2.67294 2.67702 2.66892 2.07237 2.66278 2.06768 2.66929 2.06787 2.66722 2.06914 2.66050 2.06628 2.66602 2.06660 2.67272 2.07058 2.67504 2.07020 2.06983 1.93992 2.01890 2.06996 1.96905 2.06860 2.02411 2.03505 2.09311 2.10157 2.08847 2.16095 2.01210 2.10912 2.10542 2.09662 2.08114 2.10072 2.07743 2.10504 2.08021 2.08105 2.12163 2.08319 2.08487 2.11510 2.06717 2.11210 2.10391 2.07235 2.11124 2.09959 2.10351 2.08597 2.09369 2.09991 2.08645 2.09673 2.07520 2.07574 2.13224 2.08996 2.09707 2.09608 2.62288 0.07010 0.02871 3.12222 1.13950 -2.05017 2.38160 -0.75047 -2.61252 0.53859 -0.06337 3.08774 -3.13522 0.00514 -0.00308 3.13728 3.13410 -0.00889 0.00201 -3.14099 3.11215 -0.00372 0.02119 -3.09468 -3.12920 0.00564 -0.03413 3.10071 0.00172 -3.14146 -3.13866 0.00135 0.00037 -3.14122 -3.13979 0.00180 0.00270 -3.13201 3.11795 -0.01676 0.02323 -3.13282 -3.11149 0.01565 3.14096 0.00074 0.00094 -3.13928 3.14118 -0.00178 -0.00041 3.13982 -0.01331 -3.14133 3.12137 -0.00665 0.00018 3.12821 -3.12687 0.00116 -0.00048 -0.00009 -0.00043 0.00017 0.00033 0.00017 0.00001 -0.00004 -0.00002 0.00003 -0.00003 -0.00003 0.00000 -0.00006 0.00001 0.00009 -0.00009 -0.00006 -0.00001 0.00005 0.00002 0.00001 0.00001 -0.00011 -0.00001 -0.00003 -0.00002 0.00000 0.00032 -0.00021 -0.00024 0.00027 -0.00001 -0.00002 -0.00001 0.00005 -0.00005 0.00001 0.00044 -0.00039 -0.00005 -0.00002 0.00002 -0.00001 0.00000 0.00002 -0.00002 -0.00001 -0.00009 0.00010 0.00002 0.00004 -0.00006 0.00005 -0.00003 -0.00001 0.00005 -0.00002 -0.00003 0.00003 -0.00001 -0.00003 0.00006 -0.00005 -0.00001 0.00005 0.00003 -0.00009 -0.00005 0.00002 0.00002 -0.00018 -0.00012 0.00000 0.00002 -0.00014 -0.00011 0.00007 0.00007 -0.00001 0.00000 -0.00007 -0.00006 0.00001 0.00001 0.00001 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00006 -0.00005 -0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00003 0.00002 0.00003 0.00002 0.00003 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00002 -0.00001 -0.00004 0.00003 0.00000 -0.00104 0.00357 -0.00285 0.00122 0.00047 0.00089 0.00007 -0.00023 -0.00008 -0.00014 -0.00007 0.00006 -0.00005 0.00001 -0.00005 -0.00022 0.00004 0.00009 -0.00004 -0.00010 -0.00005 0.00000 -0.00003 0.00005 -0.00008 -0.00020 -0.00005 -0.00003 -0.00183 -0.00114 -0.00075 0.00149 -0.00095 0.00069 -0.00095 0.00002 -0.00007 0.00004 -0.00085 0.00048 0.00006 0.00002 -0.00004 0.00002 -0.00006 -0.00011 0.00017 0.00012 0.00011 -0.00037 -0.00007 0.00008 -0.00001 0.00002 0.00003 -0.00005 0.00008 -0.00006 -0.00002 -0.00017 0.00014 0.00003 -0.00007 0.00012 -0.00005 0.00007 0.00003 -0.00010 0.00017 -0.00012 -0.00005 0.00226 0.00458 0.00204 0.00147 -0.00116 -0.00173 -0.00264 -0.00197 -0.00110 -0.00043 -0.00291 -0.00224 0.00098 0.00089 0.00031 0.00023 -0.00060 -0.00083 0.00007 -0.00016 -0.00113 -0.00172 -0.00066 -0.00125 0.00237 0.00253 0.00156 0.00172 -0.00035 -0.00019 -0.00027 -0.00011 -0.00039 -0.00015 -0.00016 0.00008 -0.00077 -0.00058 -0.00015 0.00005 -0.00104 -0.00039 -0.00121 -0.00055 0.00017 0.00001 0.00002 -0.00014 0.00020 0.00035 -0.00005 0.00011 0.00128 0.00049 0.00108 0.00030 -0.00036 0.00043 -0.00102 -0.00024 -0.00075 0.00085 -0.00055 -0.00052 -0.00006 0.00023 0.00010 0.00001 -0.00007 0.00032 -0.00017 -0.00013 0.00003 -0.00010 0.00006 -0.00005 -0.00013 -0.00001 0.00006 0.00012 0.00006 0.00005 0.00004 0.00004 -0.00001 -0.00017 -0.00003 0.00002 0.00068 0.00071 0.00023 0.00155 -0.00051 -0.00048 -0.00060 -0.00002 0.00008 -0.00007 0.00053 -0.00021 -0.00033 0.00001 0.00012 -0.00013 0.00001 0.00009 -0.00009 0.00013 0.00036 -0.00052 0.00018 -0.00007 -0.00011 0.00018 -0.00012 -0.00007 0.00020 -0.00014 -0.00006 0.00001 0.00011 -0.00012 0.00008 -0.00009 0.00001 0.00018 0.00015 -0.00033 -0.00012 0.00003 0.00007 -0.00102 0.00190 -0.00197 -0.00224 -0.00194 -0.00220 0.00374 0.00377 0.00433 0.00436 0.00144 0.00147 0.00022 0.00025 0.00019 0.00022 -0.00046 0.00012 -0.00043 0.00015 0.00024 0.00155 0.00052 0.00183 -0.00100 0.00022 -0.00123 -0.00001 0.00001 -0.00016 -0.00002 -0.00019 0.00046 0.00024 -0.00013 -0.00035 0.00066 0.00000 -0.00067 -0.00133 0.00077 0.00032 -0.00047 -0.00092 -0.00023 0.00003 -0.00006 0.00020 -0.00001 -0.00027 0.00021 -0.00005 -0.00112 -0.00017 -0.00045 0.00050 0.00040 -0.00055 0.00085 -0.00010 -0.00180 0.00442 -0.00340 0.00070 0.00041 0.00112 0.00018 -0.00022 -0.00015 0.00016 -0.00026 -0.00007 -0.00001 -0.00009 0.00000 -0.00028 -0.00009 0.00009 0.00002 0.00001 0.00001 0.00005 0.00002 0.00010 -0.00009 -0.00035 -0.00007 -0.00001 -0.00114 -0.00043 -0.00052 0.00303 -0.00146 0.00021 -0.00155 0.00000 0.00002 -0.00003 -0.00020 0.00040 -0.00023 0.00003 0.00008 -0.00011 -0.00005 -0.00003 0.00008 0.00025 0.00055 -0.00081 0.00008 0.00002 -0.00010 0.00020 -0.00009 -0.00012 0.00027 -0.00020 -0.00008 -0.00017 0.00025 -0.00007 0.00002 0.00003 -0.00005 0.00025 0.00018 -0.00043 0.00006 -0.00009 0.00003 0.00124 0.00649 0.00008 -0.00079 -0.00307 -0.00394 0.00109 0.00180 0.00323 0.00393 -0.00147 -0.00076 0.00120 0.00114 0.00050 0.00044 -0.00106 -0.00071 -0.00036 0.00000 -0.00103 -0.00029 -0.00014 0.00060 0.00120 0.00260 0.00036 0.00176 -0.00034 -0.00035 -0.00029 -0.00030 0.00007 0.00009 -0.00029 -0.00027 -0.00014 -0.00057 -0.00087 -0.00131 -0.00031 -0.00007 -0.00174 -0.00150 -0.00005 0.00005 -0.00004 0.00006 0.00019 0.00009 0.00016 0.00006 0.00018 0.00034 0.00062 0.00078 0.00005 -0.00011 -0.00019 -0.00035 3.44519 2.98715 2.81902 2.83049 2.76214 2.80837 2.08306 2.67638 2.68101 2.67309 2.67676 2.66885 2.07236 2.66269 2.06768 2.66901 2.06779 2.66730 2.06915 2.66051 2.06629 2.66607 2.06661 2.67282 2.07049 2.67469 2.07013 2.06982 1.93878 2.01847 2.06944 1.97209 2.06714 2.02431 2.03350 2.09312 2.10158 2.08844 2.16075 2.01250 2.10889 2.10545 2.09670 2.08104 2.10066 2.07740 2.10512 2.08046 2.08159 2.12082 2.08328 2.08489 2.11500 2.06738 2.11201 2.10380 2.07263 2.11105 2.09951 2.10333 2.08622 2.09362 2.09994 2.08647 2.09669 2.07546 2.07592 2.13181 2.09002 2.09698 2.09610 2.62412 0.07659 0.02879 3.12144 1.13643 -2.05411 2.38269 -0.74867 -2.60930 0.54252 -0.06484 3.08698 -3.13403 0.00629 -0.00259 3.13773 3.13304 -0.00960 0.00165 -3.14099 3.11111 -0.00402 0.02106 -3.09408 -3.12800 0.00825 -0.03377 3.10247 0.00138 3.14138 -3.13895 0.00105 0.00045 -3.14113 -3.14008 0.00153 0.00256 -3.13259 3.11708 -0.01807 0.02292 -3.13289 -3.11323 0.01415 3.14091 0.00078 0.00090 -3.13923 3.14137 -0.00169 -0.00025 3.13988 -0.01313 -3.14099 3.12199 -0.00587 0.00023 3.12810 -3.12706 0.00081 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000479 0.000104 0.009506 0.002387 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.429661e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 16 15 3 4 4 6 5 17 7 8 9 10 11 18 12 19 13 20 14 21 15 22 15 23 16 24 16 25 26 1.8241 1.5784 1.4936 1.4975 1.4614 1.4855 1.1022 1.4164 1.4188 1.4145 1.4166 1.4123 1.0967 1.4091 1.0942 1.4125 1.0943 1.4114 1.0949 1.4079 1.0934 1.4108 1.0936 1.4143 1.0957 1.4156 1.0955 1.0953 -DE/DX = -0.0005|-DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 2 4 2 2 3 3 5 4 4 7 3 3 9 5 5 11 5 5 12 6 6 13 6 6 14 7 7 15 8 8 15 9 9 16 10 10 16 1 1 11 13 13 14 3 3 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 6 6 5 17 5 17 17 7 8 8 9 10 10 11 18 18 12 19 19 13 20 20 14 21 21 15 22 22 15 23 23 16 24 24 16 25 25 11 12 12 14 26 26 111.1495 115.6746 118.5998 112.8184 118.5221 115.9727 116.5999 119.9266 120.4109 119.6603 123.8133 115.2848 120.8439 120.6318 120.1274 119.2407 120.3621 119.0278 120.6101 119.1873 119.2353 121.5604 119.3582 119.4543 121.1864 118.4402 121.0145 120.5453 118.7371 120.9654 120.2975 120.5222 119.517 119.9596 120.3162 119.5445 120.134 118.9005 118.9312 122.1683 119.7459 120.1532 120.0963 -DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0003|-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 = 0.0004|-DE/DX = -0.0004|-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 = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-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 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 D55 D56 D57 D58 D59 6 6 2 2 4 4 2 2 3 3 17 17 4 4 8 8 4 4 7 7 3 3 10 10 3 3 9 9 5 5 18 18 5 5 19 19 6 6 20 20 6 6 21 21 7 7 22 22 8 8 23 23 9 9 24 24 10 10 25 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 4 4 6 6 6 6 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 5 17 9 10 9 10 7 8 7 8 7 8 11 18 11 18 12 19 12 19 13 20 13 20 14 21 14 21 15 22 15 22 15 23 15 23 16 24 16 24 16 25 16 25 1 12 1 12 1 11 1 11 14 26 14 26 13 26 13 150.2799 4.0166 1.645 178.8902 65.2886 -117.4662 136.4555 -42.9989 -149.6866 30.8591 -3.631 176.9147 -179.635 0.2947 -0.1766 179.7532 179.5709 -0.5095 0.1152 -179.9653 178.3129 -0.2134 1.2143 -177.312 -179.2898 0.3234 -1.9556 177.6575 0.0985 180.0078 -179.8319 0.0774 0.0215 -179.9786 -179.8968 0.1031 0.1546 -179.4512 178.6454 -0.9605 1.3311 -179.4972 -178.2751 0.8966 179.9639 0.0422 0.0541 -179.8676 179.9764 -0.1019 -0.0235 179.8982 -0.7626 -179.9852 178.8415 -0.3811 0.0102 179.2333 -179.1566 -DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 221.5981999999999 AuxInfo=1/0/N:16,13,14,9,10,7,8,11,12,5,15,6,4,1,3,2/E:(2,3)(4,5)(6,7)(8,9)/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:26ClONCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;s2;s2s3;s4;s3;s5;s5;s6;s6;s7;s8;s9;s10;s1s11s12;s13s14;s4;s7;s8;s9;s10;s11;s12;s13;s14;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.792287 0.000000 6.813275 1.452418 0.000000 5.982259 1.462169 1.496897 0.000000 4.496160 2.522144 2.551499 1.486156 0.000000 8.135151 2.427822 1.449132 2.531175 3.815339 0.000000 3.987806 3.781859 3.694627 2.494445 1.404297 4.745186 0.000000 3.987900 2.906401 3.070632 2.508534 1.404086 4.504773 2.435870 0.000000 9.253376 2.826264 2.491673 3.417803 4.831677 1.403597 5.828876 5.452344 0.000000 8.458890 3.688397 2.434815 3.369652 4.429501 1.405546 5.083344 5.213752 2.444757 0.000000 2.693964 4.929339 4.866495 3.779368 2.425559 6.015207 1.396358 2.811206 7.138332 6.292345 0.000000 2.694945 4.292374 4.411043 3.789858 2.427005 5.828126 2.813571 1.396710 6.834097 6.400507 2.446446 0.000000 10.513447 4.216463 3.754574 4.679018 6.100149 2.415230 6.984722 6.788119 1.396279 2.808902 8.318139 8.154210 0.000000 9.826722 4.831144 3.715996 4.643161 5.788550 2.414136 6.380166 6.598831 2.804937 1.396445 7.609928 7.796762 2.425179 0.000000 1.725603 5.107404 5.129968 4.256673 2.770559 6.448370 2.404175 2.402223 7.545591 6.843624 1.397858 1.396535 8.809422 8.220523 0.000000 10.771559 5.044494 4.230843 5.179917 6.503737 2.786417 7.222293 7.279707 2.423890 2.426503 8.525527 8.575924 1.399074 1.399473 9.107334 0.000000 6.544668 2.149990 2.255659 1.100435 2.211553 2.752303 2.708607 3.449891 3.467575 3.461833 4.092240 4.619363 4.568747 4.563314 4.847118 5.026847 0.000000 4.847243 4.119766 3.957547 2.707489 2.170744 4.726917 1.089886 3.425507 5.771759 4.923236 2.153464 3.903455 6.796835 6.097949 3.393283 6.938404 2.485052 0.000000 4.864571 2.539064 2.833715 2.711032 2.161705 4.265575 3.422012 1.095126 5.051874 5.139321 3.906172 2.170077 6.409344 6.477199 3.403818 7.021403 3.761565 4.322358 0.000000 9.236069 2.486501 2.722987 3.462087 4.846279 2.162871 5.952621 5.330728 1.091212 3.428043 7.230285 6.726054 2.171112 3.896042 7.536114 3.419417 3.573751 5.992273 4.817389 0.000000 7.786889 4.024556 2.640878 3.392191 4.126445 2.170458 4.604446 4.903602 3.430653 1.089175 5.689059 5.937029 3.898004 2.164569 6.254026 3.416365 3.578784 4.473493 4.989132 4.324344 0.000000 2.842772 5.896266 5.790603 4.658633 3.418319 6.833803 2.165821 3.900945 7.972990 6.983534 1.089806 3.430130 9.086651 8.238798 2.166106 9.205470 4.792929 2.489594 4.995951 8.118159 6.319486 0.000000 2.847783 4.935829 5.103062 4.672238 3.419350 6.538918 3.903763 2.165862 7.484673 7.153371 3.431764 1.090235 8.817807 8.540135 2.166848 9.285734 5.574617 4.993639 2.510290 7.309603 6.709076 4.325971 0.000000 11.400136 4.866207 4.640573 5.501170 6.951568 3.404225 7.872690 7.596060 2.155535 3.898534 9.217986 8.982812 1.089640 3.412276 9.687307 2.160954 5.348284 7.681430 7.145513 2.500244 4.987628 9.998939 9.610755 0.000000 10.255046 5.794562 4.586055 5.448113 6.461982 3.403525 6.901984 7.294894 3.894578 2.154790 8.058817 8.401188 3.411612 1.089653 8.720293 2.160360 5.341207 6.557756 7.254670 4.985690 2.490234 8.596184 9.155576 4.310623 0.000000 11.820353 6.108033 5.318969 6.247817 7.573636 3.875104 8.244365 8.365939 3.409031 3.410811 9.548339 9.655446 2.159507 2.159576 10.164861 1.088688 6.034093 7.902512 8.103629 4.319115 4.313575 10.189708 10.364449 2.487587 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0.03097 -0.00372 -0.03475 0.00561 0.01722 -0.00620 0.00030 0.00231 -0.03199 -0.05434 -0.00838 -0.00158 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 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 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 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 0.74381 1.22405 0.97431 1.01004 1.08729 0.92528 1.78464 1.80083 1.80352 0.22820 0.22759 0.22692 0.69961 0.89785 0.93716 0.55511 0.92629 0.95192 1.13274 0.85880 0.98423 0.97860 1.21148 1.04996 1.05125 0.38225 0.28203 0.31233 1.16004 0.82981 0.90342 0.92737 0.96420 0.97484 0.89495 0.07801 0.23339 0.16630 1.17444 0.81384 0.77310 0.63441 0.89354 0.85365 0.79967 0.07423 0.12775 0.11268 1.17432 0.81399 0.75929 0.36306 0.88845 0.81919 0.91754 -0.15330 0.12791 -0.21676 1.17439 0.81395 0.77080 0.34240 0.83326 0.87775 0.87383 -0.10829 0.05530 0.01889 1.17436 0.81403 0.75346 0.53948 0.91329 0.79338 0.92012 0.10489 0.23738 0.15252 1.17437 0.81401 0.75500 0.55998 0.91911 0.77155 0.93141 0.05526 0.18149 0.16057 1.17433 0.81410 0.75068 0.53723 0.91131 0.84539 0.88115 0.02804 0.21325 0.22163 1.17433 0.81409 0.75082 0.52748 0.93364 0.84379 0.85889 0.13871 0.19554 0.15738 1.17435 0.81407 0.75237 0.50868 0.91810 0.79962 0.91574 0.05883 0.17263 0.09462 1.17435 0.81406 0.75280 0.50897 0.91631 0.80417 0.91219 0.02065 0.22316 0.08828 1.17439 0.81413 0.75696 0.50690 0.92640 0.83618 0.85615 0.06603 0.16511 0.10161 1.17439 0.81415 0.75701 0.50423 0.91305 0.83939 0.86678 -0.03379 0.18124 0.18653 1.17440 0.81397 0.75784 0.59889 0.79786 0.83964 0.95585 -0.03733 0.20429 0.03963 1.17438 0.81417 0.75483 0.51747 0.93679 0.83252 0.85469 0.13854 0.12289 0.10324 0.51207 0.23657 0.51754 0.23818 0.50958 0.21684 0.51216 0.21890 0.51566 0.23235 0.51370 0.22813 0.51307 0.22773 0.51829 0.24887 0.51853 0.24875 0.51881 0.24776 1.1196 0.7575 -2.1008 2.4982 -97.7854 -100.5201 -93.5386 -0.0579 -1.6777 -0.3482 -0.5040 -3.2387 3.7427 -0.0579 -1.6777 -0.3482 219.0625 29.8474 1.8213 41.3815 20.5181 -5.1702 22.3964 3.7504 -3.2646 23.9155 -7423.2733 -400.5480 -551.5290 -158.5325 32.5211 -172.5467 -48.5052 70.9615 -61.5206 -1344.9593 -1263.3977 -151.2782 19.8152 13.0026 -66.8324 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 221.5981999999999 AuxInfo=1/0/N:16,13,14,9,10,7,8,11,12,5,15,6,4,1,3,2/E:(2,3)(4,5)(6,7)(8,9)/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:26ClONCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;s2;s2s3;s4;s3;s5;s5;s6;s6;s7;s8;s9;s10;s1s11s12;s13s14;s4;s7;s8;s9;s10;s11;s12;s13;s14;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.953277 0.000000 6.961257 1.578396 0.000000 6.114131 1.493563 1.497461 0.000000 4.628633 2.561584 2.563907 1.485534 0.000000 8.276230 2.508327 1.461444 2.504904 3.806595 0.000000 4.102724 3.743168 3.805040 2.512456 1.416399 4.843024 0.000000 4.104257 3.064061 2.997250 2.520644 1.418809 4.424522 2.451150 0.000000 9.280529 2.833908 2.537163 3.204867 4.670649 1.414456 5.604410 5.426099 0.000000 8.719222 3.811386 2.431287 3.525572 4.577960 1.416617 5.519585 5.082738 2.462140 0.000000 2.791335 4.927337 4.977612 3.813317 2.457515 6.119107 1.412332 2.838174 6.966809 6.691692 0.000000 2.794165 4.425183 4.382521 3.814004 2.453488 5.787342 2.832005 1.409084 6.819185 6.330358 2.467270 0.000000 10.548980 4.246107 3.807233 4.513598 5.963827 2.438156 6.802666 6.752408 1.412529 2.829769 8.177724 8.131902 0.000000 10.056871 4.948931 3.738798 4.741857 5.887841 2.441205 6.726499 6.479890 2.834139 1.411431 7.939281 7.726863 2.447631 0.000000 1.824066 5.173697 5.180758 4.290069 2.804568 6.488459 2.422951 2.426402 7.461165 7.015106 1.407874 1.410796 8.736624 8.356544 0.000000 10.902090 5.127860 4.279136 5.148312 6.482991 2.820666 7.294638 7.206461 2.454557 2.452147 8.611040 8.532537 1.414341 1.415570 9.135953 0.000000 6.677601 2.173124 2.214260 1.102217 2.210881 2.634858 2.697468 3.485985 3.027508 3.624210 4.106817 4.662030 4.180297 4.621996 4.881193 4.855577 0.000000 4.961649 4.022346 4.121058 2.729091 2.183599 4.890090 1.096651 3.446999 5.469057 5.576798 2.170363 3.928649 6.553186 6.634151 3.416733 7.070356 2.449823 0.000000 4.974137 2.802142 2.664426 2.721136 2.171817 4.103965 3.436752 1.094167 5.117947 4.762527 3.932223 2.180101 6.438688 6.162846 3.426425 6.886908 3.808859 4.343556 0.000000 9.184469 2.419697 2.774326 3.126969 4.585472 2.170253 5.504576 5.354040 1.094271 3.444996 6.864938 6.739774 2.193328 3.927945 7.367693 3.454635 2.960056 5.364829 5.066009 0.000000 8.159285 4.161195 2.605371 3.685977 4.418753 2.175120 5.351004 4.725972 3.446900 1.094939 6.364391 5.842040 3.924306 2.188961 6.551483 3.451227 3.968222 5.555191 4.417497 4.336231 0.000000 2.919597 5.863977 5.935817 4.697368 3.453081 6.981250 2.186704 3.931538 7.767501 7.516152 1.093430 3.454229 8.919111 8.694262 2.177709 9.337621 4.803911 2.511498 5.025625 7.660089 7.203936 0.000000 2.918713 5.113534 5.045249 4.701644 3.450263 6.467363 3.925502 2.183390 7.537280 6.946243 3.452204 1.093596 8.849238 8.353924 2.177842 9.213830 5.629771 5.022125 2.528907 7.465866 6.379669 4.348509 0.000000 11.372529 4.866542 4.702869 5.271777 6.751422 3.430702 7.537075 7.587217 2.172755 3.925352 8.936125 8.974906 1.095703 3.441055 9.550549 2.179158 4.850838 7.208969 7.280521 2.525239 5.019736 9.640638 9.708320 0.000000 10.547271 5.928425 4.602681 5.613732 6.628752 3.433396 7.410747 7.150109 3.929621 2.171901 8.541617 8.312150 3.441885 1.095503 8.922417 2.181973 5.513764 7.335104 6.841613 5.023329 2.518705 9.264223 8.892271 4.348440 0.000000 11.946184 6.192732 5.374132 6.217169 7.550973 3.915973 8.310549 8.293945 3.446027 3.443746 9.628294 9.610562 2.180910 2.181406 10.189526 1.095308 5.859201 8.025976 7.974678 4.361905 4.357841 10.316335 10.291283 2.511721 2.514786 0.000000 1.7211839 0.1632381 0.1604160 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= 178 178 178 178 178 MxSgAt= 26 MxSgA2= 26. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F 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= 7260 NPrTT= 36950 LenC2= 6296 LenP2D= 20846. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 7.98D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 177 177 177 177 177 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1090.15779044043 -1090.21116234480 -0.053371904372 -1090.35503883234 -0.143876487533 -1090.35917440801 -0.004135575679 -1090.39554346221 -0.036369054197 -1090.39686944595 -0.001325983736 -1090.39698455698 -0.000115111033 -1090.39700949596 -0.000024938978 -1090.39701157258 -0.000002076618 -1090.39697089297 0.000040679603 -1090.39697098125 -0.000000088281 -1090.39697093872 0.000000042536 -1090.39697113147 -0.000000192755 -1090.39697113744 -0.000000005971 -1090.39697113784 -0.000000000391 -1090.39697113787 -0.000000000030 -1090.39697113791 -0.000000000043 -1090.39697114 17 1.086789728517e+03 -4.645697501260e+03 1.425941672176e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326691. IVT= 126890 IEndB= 126890 NGot= 939524096 MDV= 781572946 LenX= 781572946 LenY= 781537161 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.40491241e-01 2.98013083e-01 -8.26534908e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 17 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.043473031 -0.012595260 -0.001556898 -0.006013207 0.042330839 0.039046034 0.010695454 -0.037936843 -0.025708616 -0.010898232 -0.001621334 -0.006872423 0.012682011 0.005435356 -0.002292349 -0.006488565 0.001946837 0.000898587 0.002844996 0.003552268 -0.003331329 0.005935784 -0.002938442 0.009513502 -0.006357256 0.005153267 0.008786072 -0.005353712 -0.004058050 -0.001462632 -0.001672469 0.001396896 -0.007300528 0.002352889 -0.002022495 0.007612067 0.007413625 0.004567717 0.002632250 0.000761166 -0.005483062 -0.008328199 0.020093875 0.006376367 -0.000892569 0.012188932 0.000166297 -0.002705656 0.004341148 -0.003891247 -0.001491215 0.002080875 0.002118331 -0.003241907 -0.000180543 0.000555755 -0.000693993 -0.001380387 0.000894148 0.001302673 -0.003539112 -0.002309251 -0.000756292 -0.002164237 0.000004879 -0.001883271 -0.001859562 -0.001015443 0.001443044 0.002795496 0.002228735 0.001838414 0.000757852 -0.002369640 -0.003204960 0.004436211 -0.000486626 -0.001349806 0.043473031 0.011003845 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1090.39688425292 -1090.41034034309 -0.013456090172 -1090.40955482024 0.000785522849 -1090.41047176215 -0.000916941914 -1090.41049121582 -0.000019453670 -1090.41049941651 -0.000008200688 -1090.41053840483 -0.000038988316 -1090.41053852866 -0.000000123829 -1090.41053847253 0.000000056124 -1090.41053859764 -0.000000125106 -1090.41053861356 -0.000000015925 -1090.41053861450 -0.000000000940 -1090.41053861458 -0.000000000081 -1090.41053861458 0.000000000000 -1090.41053861 14 1.085988678981e+03 -4.618062429544e+03 1.412643605532e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326691. IVT= 126890 IEndB= 126890 NGot= 939524096 MDV= 781572946 LenX= 781572946 LenY= 781537161 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= 17766 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.710093 -18.808552 -14.072085 -10.001566 -9.979756 -9.951687 -9.936608 -9.934456 -9.932723 -9.930814 -9.927141 -9.918572 -9.918183 -9.917479 -9.915210 -9.914884 -9.189088 -7.014836 -7.001196 -7.000728 -1.013412 -0.820821 -0.803804 -0.775453 -0.749533 -0.703769 -0.701899 -0.686309 -0.659250 -0.608514 -0.578261 -0.559284 -0.547756 -0.532321 -0.491436 -0.481445 -0.449114 -0.433902 -0.427275 -0.419365 -0.405386 -0.402531 -0.398689 -0.385328 -0.376470 -0.361642 -0.353619 -0.346769 -0.330246 -0.329558 -0.324028 -0.311346 -0.295496 -0.278815 -0.275272 -0.251323 -0.244366 -0.237207 -0.227070 -0.206560 -0.076758 -0.063229 -0.059110 -0.048610 -0.033369 -0.021612 0.027459 0.083117 0.088896 0.090804 0.094485 0.101330 0.109891 0.125616 0.135067 0.138179 0.142969 0.148565 0.154210 0.160776 0.180202 0.189724 0.202567 0.208128 0.220740 0.230705 0.249611 0.260270 0.267813 0.269795 0.279685 0.288601 0.290103 0.306065 0.314613 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15.954776 15.956301 21.398108 20.479107 20.497478 20.497664 2.204452 1.839902 1.771022 2.262474 1.977751 1.909339 1.740690 1.622018 1.941990 1.860046 1.450311 1.482997 1.652226 1.483407 1.234969 1.285478 1.347991 1.629052 1.488273 1.388343 1.433194 1.469523 1.211925 1.210760 1.446509 1.553644 1.362837 1.836235 1.343782 1.502001 1.371805 1.445998 1.817882 1.870987 2.353074 1.184885 1.648770 1.136515 1.852907 1.896706 1.682906 2.223681 1.657377 1.378229 1.991313 2.662464 2.001946 1.695991 1.569248 1.452205 1.544103 1.440626 1.579834 1.155622 1.180519 1.277716 1.351948 1.323939 1.517392 1.370555 1.599313 1.624682 1.069600 0.897959 1.493155 1.379235 1.501132 1.230103 1.273980 1.581082 1.679114 1.480997 1.416251 1.751420 1.542627 1.593277 1.376894 1.727498 1.543522 1.723371 1.956618 1.689413 1.594027 1.608016 1.463757 1.933847 1.509406 1.617568 1.880843 2.032749 1.652936 2.455278 1.658757 1.904877 1.691406 2.104912 2.029969 2.007632 2.037102 1.578867 1.647200 2.676289 2.140016 2.197429 2.189587 2.991090 2.689227 2.177755 2.136759 2.984174 2.688364 2.030844 2.256114 2.620991 2.844037 2.748822 2.335744 2.658978 2.339064 2.660512 2.500101 2.634880 2.774730 2.676962 2.909047 2.731419 2.822525 2.938519 2.948524 3.038950 2.997278 2.865674 3.059221 3.104738 3.058754 3.355625 2.744648 2.534581 2.610050 2.831801 2.680080 2.704809 2.851910 2.873717 2.989600 2.922636 4.344570 5.065026 16.519012 16.515086 16.580629 34.857599 57.409356 57.408275 57.409332 57.407741 57.405928 57.407521 57.402901 57.393082 57.391613 57.395487 57.397015 57.382130 57.381502 80.066775 105.845653 561.914905 1.085988678981D+03 PT2154.900S 2018-02-14T06:23:04.000+01:00 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 24 25 26 Cl O N C C C C C C C C C C C C C H H H H H H H H H H -0.004435 -0.243666 -0.132321 -0.257327 0.506316 0.347721 -0.402916 -0.322744 -0.377099 -0.394684 -0.209012 -0.214938 -0.203865 -0.202990 -0.145037 -0.249511 0.251362 0.244279 0.273581 0.268942 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H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 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 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 0.74383 1.22402 0.97461 1.01039 1.08854 0.92856 1.78302 1.80155 1.80291 0.22884 0.22769 0.22746 0.67228 0.90493 0.92366 0.58670 0.95103 0.96995 1.13288 0.85873 0.99395 0.97889 1.21828 1.01043 1.02346 0.40513 0.31076 0.31899 1.16020 0.82966 0.91031 0.96265 0.95744 0.93303 0.88230 0.08914 0.23085 0.19597 1.17448 0.81379 0.76781 0.66115 0.90185 0.82900 0.80154 0.07931 0.12324 0.10025 1.17434 0.81400 0.75855 0.37891 0.88923 0.84725 0.87619 -0.16874 0.00363 -0.10197 1.17442 0.81398 0.77004 0.35952 0.82458 0.92235 0.82247 -0.06977 -0.04055 0.13466 1.17440 0.81404 0.75376 0.55339 0.90851 0.83335 0.86629 0.10386 0.22219 0.17332 1.17439 0.81400 0.75564 0.57240 0.91764 0.81734 0.87286 0.05896 0.16378 0.18773 1.17436 0.81410 0.75119 0.54364 0.90026 0.89494 0.82593 0.01838 0.18215 0.21848 1.17438 0.81409 0.75222 0.54603 0.90889 0.89577 0.81036 0.11634 0.16571 0.18706 1.17437 0.81410 0.75303 0.52435 0.91578 0.82946 0.87362 0.05608 0.12436 0.14440 1.17438 0.81408 0.75344 0.52511 0.90971 0.84372 0.86466 0.00184 0.20248 0.12185 1.17442 0.81414 0.75611 0.52708 0.90495 0.89882 0.79731 0.06388 0.11159 0.16277 1.17443 0.81418 0.75704 0.51763 0.89332 0.90251 0.80546 0.00426 0.11924 0.21234 1.17453 0.81398 0.75440 0.63803 0.75517 0.86447 0.90463 -0.02573 0.13851 0.08387 1.17442 0.81418 0.75565 0.53058 0.92040 0.87907 0.80379 0.15169 0.02392 0.19003 0.51301 0.24403 0.51413 0.24604 0.50969 0.21150 0.50911 0.21750 0.51215 0.23509 0.51113 0.23001 0.51085 0.23034 0.51532 0.25502 0.51541 0.25268 0.51539 0.25300 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 Cl O N C C C C C C C C C C C C C H H H H H H H H H H -0.049977 -0.251501 -0.151551 -0.252442 0.528600 0.288302 -0.403102 -0.334744 -0.323444 -0.370847 -0.209541 -0.211253 -0.211081 -0.200420 -0.101856 -0.243733 0.242959 0.239825 0.278812 0.273397 0.252759 0.258856 0.258808 0.229656 0.231909 0.231609 0.00000 7.15280284e-01 2.24826271e-01 -9.41173011e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.8181 0.5715 -2.3922 3.0585 -99.2771 -94.7204 -100.1524 -0.7038 -3.5794 -3.2175 -1.2271 3.3296 -2.1025 -0.7038 -3.5794 -3.2175 243.8665 22.4577 4.6594 48.8988 23.2593 -16.5583 22.6560 4.4602 -3.0783 27.6158 -7686.7278 -518.7461 -470.2302 -116.0599 -73.4978 -117.1939 -15.7067 47.6383 -43.4945 -1315.1278 -1326.7981 -151.2380 -6.7882 -3.7991 -52.8465 0 -1090.4105386 9.074E-9 1.646E-4 -0.9123178,2.4754449,-1.5631271,-0.523235,-2.6611983,-2.3921143 C01 [X(C13H10Cl1N1O1)] 0.7152803 0.2248263 -0.941173 @ 0.000463835 0.000113720 0.000039698 -0.000357180 -0.000331482 -0.000343475 -0.000181441 -0.000222877 0.000162186 0.000398518 0.000555227 0.000399105 -0.000204242 -0.000082667 -0.000058799 0.000283970 0.000251240 0.000023869 0.000002838 -0.000011531 -0.000003266 -0.000014248 -0.000009187 -0.000015954 0.000125816 0.000109790 -0.000055065 -0.000095190 -0.000045620 0.000080289 0.000117636 0.000000072 0.000042423 0.000115244 0.000081984 -0.000011920 0.000081874 -0.000171061 -0.000063059 -0.000086435 0.000089077 -0.000042111 -0.000612386 -0.000167391 -0.000024324 0.000004290 0.000094925 -0.000039651 -0.000024579 -0.000068684 -0.000091330 -0.000008968 -0.000001646 -0.000008152 -0.000003019 -0.000021931 0.000009150 -0.000061301 -0.000097820 -0.000063498 0.000055108 -0.000034574 0.000016047 -0.000001905 0.000018074 -0.000009703 -0.000003869 -0.000010259 -0.000002966 0.000008118 -0.000018221 0.000007106 -0.000016212 -0.000003773 0.000026290 0.000013728 -0.000015386 0.000027108 221.5981999999999 AuxInfo=1/0/N:16,13,14,9,10,7,8,11,12,5,15,6,4,1,3,2/E:(2,3)(4,5)(6,7)(8,9)/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:26ClONCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;s2;s2s3;s4;s3;s5;s5;s6;s6;s7;s8;s9;s10;s1s11s12;s13s14;s4;s7;s8;s9;s10;s11;s12;s13;s14;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000254503 EM64L-G09RevD.01 14-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C13H10ClNO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 221.5981999999999 0 1 AuxInfo=1/0/N:16,13,14,9,10,7,8,11,12,5,15,6,4,1,3,2/E:(2,3)(4,5)(6,7)(8,9)/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:26ClONCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;s2;s2s3;s4;s3;s5;s5;s6;s6;s7;s8;s9;s10;s1s11s12;s13s14;s4;s7;s8;s9;s10;s11;s12;s13;s14;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21590.inp" -scrdir="/scratch/" chk=000254503-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 000254503 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 35 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 12.0000000 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 1.0078250 1.0078250 3 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000623 0.000164 0.090818 0.033606 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.013559e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1029.0196145176 188 436 188 60 60 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 221.5981999999999 AuxInfo=1/0/N:16,13,14,9,10,7,8,11,12,5,15,6,4,1,3,2/E:(2,3)(4,5)(6,7)(8,9)/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:26ClONCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;s2;s2s3;s4;s3;s5;s5;s6;s6;s7;s8;s9;s10;s1s11s12;s13s14;s4;s7;s8;s9;s10;s11;s12;s13;s14;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.953277 0.000000 6.961257 1.578396 0.000000 6.114131 1.493563 1.497461 0.000000 4.628633 2.561583 2.563907 1.485533 0.000000 8.276231 2.508328 1.461444 2.504905 3.806595 0.000000 4.102724 3.743168 3.805041 2.512457 1.416399 4.843025 0.000000 4.104257 3.064061 2.997250 2.520644 1.418810 4.424522 2.451150 0.000000 9.280529 2.833908 2.537163 3.204868 4.670649 1.414457 5.604410 5.426099 0.000000 8.719222 3.811385 2.431286 3.525572 4.577959 1.416616 5.519585 5.082738 2.462139 0.000000 2.791335 4.927337 4.977613 3.813317 2.457515 6.119108 1.412332 2.838175 6.966809 6.691692 0.000000 2.794164 4.425184 4.382522 3.814004 2.453489 5.787343 2.832005 1.409085 6.819186 6.330359 2.467270 0.000000 10.548980 4.246106 3.807233 4.513598 5.963826 2.438155 6.802666 6.752408 1.412529 2.829769 8.177724 8.131902 0.000000 10.056871 4.948931 3.738798 4.741857 5.887840 2.441204 6.726499 6.479889 2.834139 1.411430 7.939282 7.726862 2.447631 0.000000 1.824065 5.173697 5.180758 4.290068 2.804569 6.488460 2.422951 2.426402 7.461166 7.015106 1.407874 1.410796 8.736624 8.356544 0.000000 10.902090 5.127860 4.279135 5.148312 6.482990 2.820666 7.294638 7.206460 2.454557 2.452146 8.611040 8.532537 1.414341 1.415569 9.135953 0.000000 6.677601 2.173124 2.214260 1.102218 2.210880 2.634859 2.697468 3.485985 3.027508 3.624209 4.106817 4.662030 4.180297 4.621996 4.881193 4.855577 0.000000 4.961649 4.022346 4.121059 2.729091 2.183598 4.890090 1.096650 3.446999 5.469057 5.576797 2.170363 3.928649 6.553185 6.634150 3.416733 7.070356 2.449823 0.000000 4.974137 2.802141 2.664427 2.721136 2.171817 4.103965 3.436752 1.094166 5.117947 4.762527 3.932223 2.180101 6.438687 6.162845 3.426425 6.886908 3.808859 4.343556 0.000000 9.184468 2.419697 2.774326 3.126969 4.585471 2.170254 5.504576 5.354040 1.094272 3.444995 6.864938 6.739774 2.193328 3.927945 7.367693 3.454635 2.960056 5.364828 5.066009 0.000000 8.159285 4.161196 2.605371 3.685978 4.418753 2.175121 5.351005 4.725972 3.446900 1.094940 6.364391 5.842041 3.924306 2.188961 6.551483 3.451227 3.968222 5.555191 4.417497 4.336231 0.000000 2.919598 5.863976 5.935818 4.697368 3.453082 6.981251 2.186704 3.931539 7.767501 7.516151 1.093430 3.454229 8.919110 8.694262 2.177709 9.337620 4.803910 2.511498 5.025625 7.660088 7.203937 0.000000 2.918713 5.113533 5.045248 4.701643 3.450263 6.467363 3.925501 2.183389 7.537280 6.946242 3.452205 1.093596 8.849237 8.353924 2.177843 9.213829 5.629771 5.022125 2.528907 7.465865 6.379669 4.348509 0.000000 11.372529 4.866542 4.702869 5.271777 6.751421 3.430702 7.537075 7.587217 2.172755 3.925352 8.936125 8.974906 1.095704 3.441055 9.550549 2.179159 4.850838 7.208969 7.280522 2.525239 5.019736 9.640638 9.708319 0.000000 10.547272 5.928425 4.602681 5.613732 6.628752 3.433395 7.410748 7.150109 3.929621 2.171901 8.541618 8.312150 3.441885 1.095504 8.922418 2.181972 5.513764 7.335104 6.841614 5.023330 2.518705 9.264223 8.892271 4.348441 0.000000 11.946184 6.192732 5.374132 6.217170 7.550973 3.915973 8.310550 8.293945 3.446027 3.443747 9.628295 9.610562 2.180911 2.181406 10.189526 1.095308 5.859201 8.025976 7.974678 4.361906 4.357841 10.316336 10.291283 2.511722 2.514786 0.000000 C13H10ClNO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 221.5981999999999 AuxInfo=1/0/N:16,13,14,9,10,7,8,11,12,5,15,6,4,1,3,2/E:(2,3)(4,5)(6,7)(8,9)/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:26ClONCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;s2;s2s3;s4;s3;s5;s5;s6;s6;s7;s8;s9;s10;s1s11s12;s13s14;s4;s7;s8;s9;s10;s11;s12;s13;s14;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.7211838 0.1632381 0.1604160 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= 7260 NPrTT= 36950 LenC2= 6296 LenP2D= 20846. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 7.98D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 177 177 177 177 177 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1090.19074841585 -1090.22198896250 -0.031240546647 -1090.33483021011 -0.112841247619 -1089.84648295196 0.488347258150 -1090.35576287065 -0.509279918689 -1090.40910123017 -0.053338359512 -1090.41033915218 -0.001237922019 -1090.41047699413 -0.000137841947 -1090.41048991706 -0.000012922933 -1090.41049278322 -0.000002866158 -1090.41055531789 -0.000062534665 -1090.41055549129 -0.000000173404 -1090.41055535915 0.000000132138 -1090.41055559553 -0.000000236378 -1090.41055561227 -0.000000016742 -1090.41055561326 -0.000000000983 -1090.41055561337 -0.000000000113 -1090.41055561338 -0.000000000010 -1090.41055561 18 1.085988814691e+03 -4.618062815865e+03 1.412643831043e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=161326999. IVT= 127198 IEndB= 127198 NGot= 939524096 MDV= 781572638 LenX= 781572638 LenY= 781536853 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= 17766 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523644 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=161207703. 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 9.48D-15 1.23D-09 XBig12= 5.08D+02 1.21D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 9.48D-15 1.23D-09 XBig12= 1.04D+02 2.29D+00. 78 vectors produced by pass 2 Test12= 9.48D-15 1.23D-09 XBig12= 6.03D-01 1.45D-01. 78 vectors produced by pass 3 Test12= 9.48D-15 1.23D-09 XBig12= 5.81D-04 4.45D-03. 67 vectors produced by pass 4 Test12= 9.48D-15 1.23D-09 XBig12= 1.33D-07 3.64D-05. 11 vectors produced by pass 5 Test12= 9.48D-15 1.23D-09 XBig12= 1.35D-11 3.58D-07. 3 vectors produced by pass 6 Test12= 9.48D-15 1.23D-09 XBig12= 2.76D-15 7.19D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 393 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 164.55 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 267.417 -5.548 115.527 8.521 -6.130 110.703 434.491 -21.471 243.966 20.451 -13.399 224.394 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1277.200S 2018-02-14T06:28:31.000+01:00 -100.71008 -18.80855 -14.07208 -10.00156 -9.97975 -9.95169 -9.93660 -9.93445 -9.93272 -9.93081 -9.92713 -9.91858 -9.91818 -9.91748 -9.91521 -9.91489 -9.18908 -7.01483 -7.00119 -7.00072 -1.01341 -0.82082 -0.80381 -0.77545 -0.74953 -0.70377 -0.70190 -0.68631 -0.65925 -0.60851 -0.57826 -0.55928 -0.54775 -0.53232 -0.49144 -0.48144 -0.44911 -0.43390 -0.42727 -0.41936 -0.40539 -0.40253 -0.39869 -0.38532 -0.37647 -0.36164 -0.35361 -0.34677 -0.33024 -0.32956 -0.32403 -0.31135 -0.29549 -0.27881 -0.27528 -0.25133 -0.24437 -0.23721 -0.22707 -0.20656 -0.07676 -0.06322 -0.05911 -0.04861 -0.03337 -0.02161 0.02746 0.08312 0.08890 0.09082 0.09449 0.10134 0.10988 0.12561 0.13506 0.13819 0.14297 0.14856 0.15422 0.16078 0.18021 0.18972 0.20259 0.20812 0.22074 0.23069 0.24964 0.26026 0.26782 0.26981 0.27966 0.28861 0.29011 0.30606 0.31461 0.32164 0.32577 0.33842 0.34196 0.34318 0.34780 0.35452 0.35577 0.35985 0.37450 0.37711 0.37787 0.38393 0.39460 0.39739 0.40261 0.40598 0.41167 0.41980 0.42718 0.43514 0.44830 0.46389 0.47226 0.47715 0.48192 0.50289 0.53018 0.56035 0.59527 0.59944 0.60580 0.60737 0.60954 0.61478 0.62029 0.64010 0.66940 0.67886 0.68235 0.70952 0.72378 0.73151 0.74691 0.76996 0.79910 0.81671 0.87592 0.88237 0.90231 0.90947 0.92445 0.93905 0.94798 0.96568 0.99053 0.99918 1.02645 1.03645 1.05630 1.08058 1.12599 1.15839 1.16404 1.21148 1.24829 1.29803 1.32512 1.34159 1.43578 1.46608 1.51208 1.64162 5.86778 5.89938 5.90283 8.79636 22.24521 22.31313 22.47243 22.52649 22.54694 22.55044 22.57489 22.62476 22.65015 22.66442 22.68422 22.75569 22.76134 31.51488 41.47247 217.69729 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 Cl O N C C C C C C C C C C C C C H H H H H H H H H H -0.049960 -0.251491 -0.151562 -0.252456 0.528583 0.288321 -0.402999 -0.334734 -0.323514 -0.370854 -0.209568 -0.211168 -0.211075 -0.200406 -0.101924 -0.243756 0.242939 0.239777 0.278786 0.273433 0.252796 0.258876 0.258774 0.229649 0.231913 0.231620 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Cl O N C C C C C C C C C C C C C -0.049960 -0.251491 -0.151562 -0.009518 0.528583 0.288321 -0.163222 -0.055948 -0.050081 -0.118058 0.049309 0.047606 0.018574 0.031507 -0.101924 -0.012136 0.00000 7.30312723e-01 3.04049054e-01 9.06667540e-01 2.67416565e+02 -5.54845925e+00 1.15526534e+02 8.52067826e+00 -6.13003647e+00 1.10702637e+02 -5.8368 -4.2365 -0.0020 -0.0018 -0.0017 0.7859 15.0261 36.4459 38.4714 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.1685 36.4343 38.4640 76.6114 131.6437 148.3201 213.6908 252.5303 272.1502 347.4630 372.3894 388.7129 404.5833 410.3357 449.3460 505.8782 526.9683 595.0789 608.9066 621.7050 660.5336 685.3951 697.3699 719.8546 746.6145 768.5799 813.7457 828.5343 832.3406 839.7577 848.5997 923.7050 951.8402 967.3867 977.0033 985.5545 995.0522 1001.3853 1019.6338 1068.8412 1072.5245 1088.4674 1090.8418 1114.5453 1167.3726 1170.9496 1181.8132 1203.5556 1241.4264 1293.6365 1305.7834 1346.0378 1382.8017 1390.7233 1414.0236 1437.2346 1465.1866 1481.2085 1588.0421 1591.4035 1600.7801 1604.7035 3061.5688 3130.2925 3131.2199 3139.6486 3153.6464 3160.6841 3164.7621 3172.8387 3174.5460 3179.7250 4.2398 4.7519 7.5513 6.5575 8.0058 5.7315 6.4354 7.0390 5.8573 6.3473 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