Gaussian 09 GINC-KIMIK2030 CBGUSER 000252850 EM64L-G09RevD.01 15-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 352.5379999999999 0 1 AuxInfo=1/0/N:18,19,15,16,17,13,14,12,20,1,2,3,9,10,11,5,7,6,8,4/E:(1,2)(3,4)(6,7)(10,11,12)(14,15)(16,17,18,19)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,16.1,17.1,18.1,19.1/rA:28ClClClSO1O1O1O1NNNC3C3C3C3C3C3CCCHHHHHHHH/rB:;;;;;;;;s5s7;s6s8;s9;s10s12;s11s12;s13;s14;s4s15s16;s9;s9;s1s2s3s4;s15;s16;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18079.inp" -scrdir="/scratch/" chk=000252850.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 000252850 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 35 35 35 32 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 3 4 4 5 6 7 8 9 9 9 10 11 12 12 13 14 15 15 16 16 18 18 18 19 19 19 20 20 20 17 20 10 11 10 11 12 18 19 13 14 13 14 15 16 17 21 17 22 23 24 25 26 27 28 1.7471 1.759 1.7555 1.7354 1.8315 1.2196 1.2197 1.221 1.2205 1.3651 1.4808 1.4808 1.4708 1.4715 1.4463 1.4466 1.4006 1.3998 1.3947 1.1037 1.3959 1.1039 1.1034 1.1063 1.1123 1.1036 1.1063 1.1122 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A44 A45 A46 17 12 12 18 5 5 7 6 6 8 9 9 13 10 10 12 11 11 12 13 13 17 14 14 17 4 4 15 9 9 9 23 23 24 9 9 9 26 26 27 1 1 1 2 2 3 4 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 20 18 19 19 7 13 13 8 14 14 13 14 14 12 15 15 12 16 16 17 21 21 17 22 22 15 16 16 23 24 25 24 25 25 26 27 28 27 28 28 2 3 4 3 4 4 101.4694 123.155 123.1207 113.724 124.383 117.1375 118.4419 124.4342 117.0246 118.5102 122.3919 122.4047 115.2034 123.9171 114.0473 121.785 123.8972 113.9964 121.8175 120.357 119.3169 120.2989 120.3779 119.3432 120.2416 119.9553 119.9321 120.0944 111.9888 109.8719 111.4556 106.4469 108.8374 108.0412 111.9747 109.887 111.4471 106.4296 108.8395 108.0649 109.0698 109.0817 106.8954 107.8199 111.7045 112.2132 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 20 17 17 17 18 18 19 19 12 12 12 19 19 19 12 12 12 18 18 18 5 5 7 7 6 6 8 8 9 9 14 14 9 9 13 13 10 10 12 12 11 11 12 12 13 13 21 21 14 14 22 22 4 4 4 4 4 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 20 20 20 12 12 12 12 18 18 18 18 18 18 19 19 19 19 19 19 13 13 13 13 14 14 14 14 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 15 16 1 2 3 13 14 13 14 23 24 25 23 24 25 26 27 28 26 27 28 12 15 12 15 12 16 12 16 10 15 10 15 11 16 11 16 17 21 17 21 17 22 17 22 4 16 4 16 4 15 4 15 95.3332 -86.2197 175.853 56.6168 -64.6033 150.8304 -29.2097 -29.3691 150.5908 -26.3408 -144.4153 95.8568 153.8417 35.7672 -83.9607 -26.2029 -144.2569 95.9811 153.6146 35.5606 -84.2014 146.0852 -39.5885 -36.0458 138.2804 145.6899 -40.3987 -36.2464 137.665 -9.1637 176.9333 170.8737 -3.0293 -9.1324 177.4156 170.8302 -2.6219 -168.1632 9.944 6.2982 -175.5946 -168.9589 8.8249 5.0941 -177.122 174.6444 -3.8002 -3.4442 178.1113 179.7316 -1.8234 1.9678 -179.5873 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 137 168 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 28 28 28 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= 11628 NPrTT= 57056 LenC2= 9585 LenP2D= 29450. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 3.31D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 137 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00377 0.00620 0.00712 0.00835 0.00842 0.01186 0.01505 0.01561 0.01647 0.01800 0.01938 0.02001 0.02125 0.02131 0.02145 0.03048 0.05204 0.07095 0.07158 0.07531 0.07538 0.10004 0.10807 0.14619 0.15852 0.15959 0.15975 0.15996 0.16000 0.16021 0.16073 0.16133 0.16193 0.20766 0.22308 0.23402 0.23766 0.24291 0.24473 0.24894 0.24962 0.24998 0.25000 0.25002 0.25100 0.25364 0.25441 0.25813 0.26213 0.28699 0.29784 0.30461 0.31550 0.32352 0.32382 0.32896 0.32992 0.33211 0.33255 0.33282 0.33298 0.34105 0.34292 0.34480 0.35361 0.35709 0.37041 0.42838 0.44430 0.44880 0.46303 0.47701 0.63012 0.74297 0.77296 0.95165 0.95240 0.95560 RFO step: Lambda=-8.61037243D-07. 1 2 3 0.00162882 0.00000163 0.00000000 0.00000105 0.00000010 0.00000010 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 A44 A45 A46 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 3.50978 3.53367 3.53121 3.46623 3.55905 2.44326 2.44350 2.44611 2.44545 2.60758 2.78577 2.78585 2.80163 2.80113 2.73405 2.73280 2.66061 2.66146 2.66173 2.06564 2.66095 2.06566 2.08153 2.08875 2.08861 2.08155 2.08863 2.08878 1.76057 2.14608 2.14261 1.99448 2.15977 2.05333 2.06732 2.16075 2.05252 2.06723 2.14426 2.14839 1.99053 2.13628 1.98981 2.14724 2.13750 1.98915 2.14696 2.09605 2.07066 2.11447 2.09658 2.07116 2.11353 2.09951 2.09774 2.08454 1.93456 1.88338 1.95232 1.88434 1.89645 1.91154 1.93279 1.88397 1.95191 1.88473 1.89728 1.91195 1.90625 1.90604 1.84150 1.87855 1.96495 1.96550 1.56931 -1.62951 -3.13955 1.06598 -1.06185 2.53163 -0.60768 -0.60356 2.54031 -0.28836 -2.34830 1.83115 2.84733 0.78739 -1.31635 -0.29855 -2.35832 1.82048 2.84893 0.78916 -1.31522 2.64277 -0.64510 -0.57558 2.41974 2.62682 -0.65897 -0.59036 2.40703 -0.21069 3.09038 2.92880 -0.05331 -0.18998 3.10885 2.95371 -0.03064 -2.90802 0.16624 0.08626 -3.12267 -2.91471 0.16114 0.08180 -3.12554 3.05201 -0.03279 -0.02053 -3.10533 -3.13325 -0.04839 0.07570 -3.12262 0.00002 0.00003 0.00013 0.00003 0.00008 0.00012 0.00011 -0.00018 -0.00020 0.00033 0.00000 0.00001 0.00021 0.00024 -0.00002 -0.00005 -0.00001 -0.00004 0.00001 -0.00002 0.00008 -0.00002 0.00003 -0.00002 0.00000 0.00004 -0.00003 0.00001 -0.00004 -0.00016 -0.00003 0.00018 -0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00003 0.00012 -0.00010 -0.00002 -0.00002 -0.00001 0.00003 -0.00008 0.00004 0.00004 -0.00001 0.00002 -0.00001 -0.00001 0.00004 -0.00002 0.00009 -0.00007 -0.00002 -0.00004 0.00003 0.00002 0.00000 0.00000 -0.00002 -0.00003 0.00001 0.00004 0.00001 -0.00001 -0.00003 0.00002 0.00000 -0.00001 0.00002 0.00002 -0.00005 -0.00002 -0.00003 0.00004 0.00001 0.00000 0.00001 0.00002 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00003 0.00002 -0.00002 -0.00001 0.00005 0.00006 0.00000 0.00001 -0.00001 0.00000 0.00002 0.00001 0.00004 0.00002 -0.00001 0.00001 -0.00003 -0.00001 -0.00003 -0.00001 -0.00003 -0.00001 0.00001 0.00003 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00004 -0.00001 -0.00001 -0.00003 -0.00003 0.00005 -0.00005 -0.00005 0.00006 0.00006 -0.00007 -0.00006 -0.00007 -0.00008 0.00007 0.00001 0.00006 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00017 -0.00003 -0.00006 0.00009 0.00008 -0.00016 0.00008 0.00008 -0.00016 0.00008 0.00000 0.00001 0.00000 0.00004 -0.00002 0.00003 0.00004 -0.00004 0.00003 -0.00003 -0.00001 0.00004 -0.00002 0.00000 0.00001 0.00009 -0.00005 -0.00003 -0.00006 -0.00002 0.00003 0.00002 0.00001 0.00003 -0.00010 -0.00002 0.00007 0.00004 -0.00001 0.00002 0.00005 -0.00003 0.00002 -0.00011 0.00008 0.00000 -0.00033 -0.00020 0.00073 0.00062 0.00070 -0.00020 -0.00035 -0.00017 -0.00032 -0.00004 -0.00001 -0.00005 -0.00007 -0.00004 -0.00008 -0.00024 -0.00021 -0.00027 -0.00021 -0.00018 -0.00024 0.00010 0.00047 0.00018 0.00055 0.00017 0.00037 0.00022 0.00042 0.00018 -0.00021 0.00032 -0.00007 0.00023 0.00002 0.00009 -0.00012 -0.00014 -0.00016 0.00023 0.00021 -0.00006 -0.00018 0.00014 0.00002 -0.00007 -0.00020 -0.00005 -0.00018 -0.00011 0.00002 0.00002 0.00015 0.00006 0.00009 0.00046 0.00011 0.00034 0.00015 0.00014 -0.00022 -0.00024 0.00073 0.00001 0.00005 0.00068 0.00077 -0.00002 -0.00003 0.00000 -0.00006 0.00000 -0.00007 0.00016 -0.00008 0.00009 -0.00004 -0.00001 0.00013 -0.00009 0.00002 -0.00007 -0.00052 -0.00015 0.00067 -0.00014 0.00010 0.00007 -0.00017 -0.00002 0.00021 0.00030 -0.00019 -0.00011 -0.00014 -0.00016 0.00015 -0.00007 -0.00003 0.00011 0.00002 0.00013 -0.00009 0.00004 0.00022 -0.00021 0.00038 -0.00033 -0.00008 -0.00020 0.00020 0.00014 0.00000 -0.00003 -0.00011 -0.00012 0.00007 0.00031 0.00002 -0.00006 -0.00022 0.00008 -0.00004 -0.00008 0.00014 0.00003 -0.00013 -0.00080 -0.00139 0.00107 0.00101 0.00090 -0.00120 0.00006 -0.00111 0.00015 0.00129 0.00128 0.00120 0.00121 0.00120 0.00112 -0.00049 -0.00049 -0.00044 -0.00041 -0.00040 -0.00036 0.00077 -0.00032 0.00117 0.00008 0.00040 0.00046 0.00079 0.00086 0.00024 0.00145 -0.00092 0.00030 -0.00010 -0.00016 0.00106 0.00100 -0.00028 0.00064 -0.00141 -0.00049 -0.00124 -0.00047 -0.00120 -0.00042 0.00063 0.00122 -0.00032 0.00027 0.00061 0.00005 -0.00020 -0.00077 0.00005 0.00009 0.00046 0.00010 0.00038 0.00014 0.00013 -0.00025 -0.00026 0.00079 -0.00003 0.00001 0.00074 0.00083 -0.00009 -0.00009 -0.00007 -0.00014 0.00007 -0.00007 0.00022 -0.00007 0.00009 -0.00003 -0.00002 0.00014 -0.00010 0.00001 -0.00024 -0.00055 -0.00021 0.00076 -0.00006 -0.00006 0.00015 -0.00009 -0.00018 0.00030 0.00029 -0.00018 -0.00011 -0.00010 -0.00018 0.00018 -0.00003 -0.00008 0.00014 -0.00001 0.00012 -0.00006 0.00002 0.00021 -0.00020 0.00047 -0.00038 -0.00011 -0.00026 0.00018 0.00018 0.00002 -0.00003 -0.00009 -0.00023 0.00004 0.00038 0.00006 -0.00007 -0.00020 0.00013 -0.00007 -0.00006 0.00003 0.00011 -0.00013 -0.00114 -0.00159 0.00180 0.00163 0.00161 -0.00140 -0.00029 -0.00128 -0.00017 0.00125 0.00127 0.00115 0.00114 0.00116 0.00104 -0.00073 -0.00070 -0.00071 -0.00061 -0.00058 -0.00060 0.00087 0.00015 0.00135 0.00063 0.00057 0.00083 0.00101 0.00127 0.00042 0.00124 -0.00060 0.00022 0.00013 -0.00014 0.00115 0.00088 -0.00042 0.00048 -0.00117 -0.00028 -0.00130 -0.00065 -0.00105 -0.00040 0.00056 0.00102 -0.00037 0.00009 0.00050 0.00007 -0.00018 -0.00062 3.50983 3.53375 3.53167 3.46633 3.55943 2.44340 2.44363 2.44586 2.44518 2.60837 2.78574 2.78586 2.80237 2.80196 2.73396 2.73271 2.66054 2.66132 2.66180 2.06557 2.66117 2.06559 2.08162 2.08872 2.08859 2.08169 2.08853 2.08879 1.76033 2.14554 2.14239 1.99524 2.15971 2.05327 2.06747 2.16067 2.05234 2.06753 2.14455 2.14821 1.99042 2.13618 1.98963 2.14742 2.13747 1.98908 2.14710 2.09604 2.07078 2.11441 2.09660 2.07138 2.11333 2.09998 2.09736 2.08442 1.93430 1.88356 1.95250 1.88436 1.89643 1.91145 1.93257 1.88402 1.95229 1.88479 1.89721 1.91175 1.90638 1.90597 1.84144 1.87858 1.96506 1.96537 1.56817 -1.63110 -3.13775 1.06760 -1.06024 2.53024 -0.60797 -0.60484 2.54014 -0.28711 -2.34703 1.83230 2.84847 0.78855 -1.31531 -0.29928 -2.35901 1.81977 2.84832 0.78858 -1.31582 2.64364 -0.64495 -0.57422 2.42037 2.62738 -0.65815 -0.58935 2.40830 -0.21027 3.09162 2.92821 -0.05308 -0.18985 3.10872 2.95486 -0.02976 -2.90844 0.16672 0.08509 -3.12294 -2.91601 0.16049 0.08074 -3.12594 3.05256 -0.03178 -0.02090 -3.10524 -3.13275 -0.04832 0.07552 -3.12324 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000330 0.000063 0.005455 0.001629 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.507066e-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 3 4 4 5 6 7 8 9 9 9 10 11 12 12 13 14 15 15 16 16 18 18 18 19 19 19 20 20 20 17 20 10 11 10 11 12 18 19 13 14 13 14 15 16 17 21 17 22 23 24 25 26 27 28 1.8573 1.8699 1.8686 1.8342 1.8834 1.2929 1.293 1.2944 1.2941 1.3799 1.4742 1.4742 1.4826 1.4823 1.4468 1.4461 1.4079 1.4084 1.4085 1.0931 1.4081 1.0931 1.1015 1.1053 1.1052 1.1015 1.1053 1.1053 -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 = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0002|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 17 12 12 18 5 5 7 6 6 8 9 9 13 10 10 12 11 11 12 13 13 17 14 14 17 4 4 15 9 9 9 23 23 24 9 9 9 26 26 27 1 1 1 2 2 3 4 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 20 18 19 19 7 13 13 8 14 14 13 14 14 12 15 15 12 16 16 17 21 21 17 22 22 15 16 16 23 24 25 24 25 25 26 27 28 27 28 28 2 3 4 3 4 4 100.8732 122.9614 122.7623 114.2754 123.746 117.6471 118.4487 123.8021 117.6005 118.4438 122.8571 123.0937 114.0491 122.4 114.0075 123.0278 122.4696 113.9701 123.0118 120.0948 118.64 121.15 120.1252 118.6688 121.0963 120.2931 120.1914 119.4351 110.842 107.9099 111.8597 107.9648 108.6589 109.5232 110.7408 107.9437 111.8361 107.9871 108.7062 109.5468 109.22 109.2083 105.5101 107.6333 112.5835 112.6148 -DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 20 20 17 17 17 18 18 19 19 12 12 12 19 19 19 12 12 12 18 18 18 5 5 7 7 6 6 8 8 9 9 14 14 9 9 13 13 10 10 12 12 11 11 12 12 13 13 21 21 14 14 22 4 4 4 4 4 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 17 17 20 20 20 12 12 12 12 18 18 18 18 18 18 19 19 19 19 19 19 13 13 13 13 14 14 14 14 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 15 16 1 2 3 13 14 13 14 23 24 25 23 24 25 26 27 28 26 27 28 12 15 12 15 12 16 12 16 10 15 10 15 11 16 11 16 17 21 17 21 17 22 17 22 4 16 4 16 4 15 4 89.9149 -93.3638 -179.8832 61.0759 -60.8394 145.052 -34.8172 -34.5815 145.5493 -16.5218 -134.5477 104.9169 163.1401 45.1141 -75.4212 -17.1058 -135.1216 104.3061 163.2316 45.2158 -75.3565 151.4196 -36.9613 -32.9781 138.641 150.5057 -37.7565 -33.8254 137.9125 -12.0719 177.0658 167.8081 -3.0542 -10.885 178.124 169.2353 -1.7557 -166.6172 9.525 4.9423 -178.9156 -167.0005 9.2329 4.6866 -179.08 174.8672 -1.8789 -1.1764 -177.9225 -179.5221 -2.7727 4.3374 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 352.5379999999999 AuxInfo=1/0/N:18,19,15,16,17,13,14,12,20,1,2,3,9,10,11,5,7,6,8,4/E:(1,2)(3,4)(6,7)(10,11,12)(14,15)(16,17,18,19)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,16.1,17.1,18.1,19.1/rA:28ClClClSO1O1O1O1NNNC3C3C3C3C3C3CCCHHHHHHHH/rB:;;;;;;;;s5s7;s6s8;s9;s10s12;s11s12;s13;s14;s4s15s16;s9;s9;s1s2s3s4;s15;s16;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.855574 0.000000 2.852923 2.839996 0.000000 2.875140 2.971719 2.977749 0.000000 7.304003 6.586548 5.014511 5.239088 0.000000 7.161706 4.884497 6.734229 5.235798 7.013054 0.000000 8.559570 7.456895 6.585997 6.044107 2.158763 6.356946 0.000000 7.898161 5.321767 6.710040 6.067179 6.361508 2.158967 5.710320 0.000000 8.338563 6.369332 6.562146 5.970252 4.078295 4.075763 2.922151 2.925525 0.000000 7.462981 6.435976 5.384243 5.096961 1.219633 6.067142 1.220994 5.453710 3.005068 0.000000 7.112972 4.727405 6.202648 5.106066 6.069446 1.219747 5.452200 1.220535 3.005518 5.134927 0.000000 7.013104 5.191675 5.374071 4.605258 3.579553 3.577776 2.947123 2.949423 1.365092 2.574724 2.575286 0.000000 6.455093 5.146419 4.606437 4.019319 2.299421 4.721220 2.316210 4.299608 2.463868 1.470836 3.830458 1.446313 0.000000 6.315985 4.272947 5.170652 4.021346 4.722557 2.298689 4.298268 2.317187 2.464274 3.830092 1.471453 1.446601 2.442614 0.000000 5.155641 4.264867 3.518398 2.715442 2.724573 4.934081 3.423330 4.943395 3.739805 2.409144 4.256874 2.487478 1.400607 2.803346 0.000000 5.024844 3.257567 4.297364 2.716159 4.933757 2.726401 4.944849 3.419798 3.739761 4.257035 2.408282 2.487401 2.803589 1.399776 2.417840 0.000000 4.308547 3.239888 3.351072 1.735383 4.115309 4.116889 4.598083 4.600243 4.235591 3.705738 3.707719 2.870499 2.425115 2.425721 1.394659 1.395896 0.000000 9.288913 7.152550 7.776508 6.887576 5.498421 3.759388 4.047728 2.671891 1.480768 4.365787 2.906764 2.503430 3.791207 3.014772 4.960006 4.385451 5.195417 0.000000 9.137376 7.259190 7.003258 6.896772 3.763731 5.495306 2.670623 4.048553 1.480831 2.907601 4.364651 2.503082 3.014373 3.790541 4.383908 4.957876 5.195025 2.479913 0.000000 1.747069 1.758976 1.755468 1.831486 5.833802 5.808676 6.990927 6.310608 6.623018 5.892493 5.576949 5.316492 4.807058 4.691185 3.591985 3.495261 2.762224 7.615175 7.404015 0.000000 5.051833 4.719298 3.287835 2.872197 2.415989 6.016054 3.667350 6.012379 4.625459 2.576311 5.355969 3.478814 2.166487 3.906334 1.103698 3.420131 2.171726 5.920496 5.035878 3.673596 0.000000 4.817333 2.966862 4.673655 2.871310 6.014823 2.423303 6.018812 3.656955 4.626637 5.357917 2.573685 3.479693 3.907325 2.166224 3.419942 1.103935 2.172423 5.041354 5.917113 3.512873 4.333788 0.000000 9.079523 7.038589 7.879037 6.581388 5.890273 3.168547 4.399239 2.773064 2.152625 4.706317 2.619009 2.688748 3.970242 2.818815 4.956223 4.062152 4.984158 1.103429 3.401976 7.485209 5.960603 4.585132 0.000000 10.268275 8.212662 8.663317 7.786450 5.813273 4.779663 4.087435 3.714673 2.128419 4.680135 3.999141 3.331680 4.425644 4.046725 5.695812 5.386612 6.088489 1.106270 2.578111 8.588748 6.568674 6.080495 1.769918 0.000000 9.513866 7.141753 8.010343 7.327699 6.209845 3.644886 4.971561 2.113538 2.152884 5.157908 2.780308 3.091663 4.469408 3.321371 5.563838 4.706044 5.663374 1.112331 2.963393 7.840984 6.562793 5.225672 1.802064 1.795358 0.000000 8.634983 6.847328 6.290640 6.604224 3.174738 5.886578 2.772909 4.398129 2.152614 2.620136 4.703643 2.687516 2.817598 3.967943 4.057318 4.950713 4.982858 3.401255 1.103569 6.912467 4.572156 5.950419 4.272004 3.654997 3.752332 0.000000 9.936397 7.860398 7.785180 7.801471 4.784549 5.809393 3.713706 4.087009 2.128656 4.000013 4.677862 3.331033 4.046030 4.424230 5.383911 5.692122 6.087844 2.577245 1.106259 8.190445 6.072468 6.562151 3.654384 2.499870 2.715100 1.769821 0.000000 9.709991 8.049731 7.586231 7.323778 3.647376 6.207592 2.112891 4.973643 2.152765 2.781225 5.158265 3.091972 3.321558 4.470122 4.707137 5.564775 5.663262 2.965215 1.112241 8.011386 5.226328 6.565693 3.755538 2.718083 3.675569 1.802127 1.795545 0.000000 0.3877270 0.1599195 0.1268862 -18.81554 -18.81290 -18.81258 -14.24056 -14.24023 -14.07955 -10.09057 -10.02058 -9.99322 -9.99299 -9.96896 -9.96406 -9.96379 -9.95609 -9.95591 -9.22296 -9.22008 -9.21882 -7.73261 -7.04945 -7.04625 -7.04504 -7.03414 -7.03390 -7.03155 -7.03115 -7.03026 -7.02988 -5.75639 -5.75057 -5.74034 -1.19260 -1.19219 -1.02066 -1.02014 -0.92727 -0.92400 -0.84980 -0.80276 -0.79792 -0.79386 -0.78697 -0.71383 -0.70333 -0.69107 -0.66616 -0.62913 -0.58544 -0.55384 -0.54992 -0.52900 -0.52576 -0.50902 -0.50441 -0.49969 -0.48875 -0.47408 -0.46560 -0.46412 -0.46364 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17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 0.74386 1.22397 0.97481 1.01057 1.09539 0.89248 1.78202 1.80362 1.80237 0.22880 0.22676 0.22685 0.66261 0.94017 0.92424 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0.19237 0.10805 1.17435 0.81390 0.76429 0.32094 0.85050 0.91641 0.81273 -0.06598 -0.01623 0.17134 1.17426 0.81388 0.75701 0.36392 0.91643 0.80108 0.88944 -0.11486 -0.09729 0.22753 1.17426 0.81387 0.75701 0.36623 0.91005 0.78881 0.90823 -0.06421 -0.09021 0.16302 1.17442 0.81384 0.75886 0.58020 0.90610 0.95204 0.74774 0.01489 0.21103 0.17134 1.17442 0.81385 0.75933 0.57538 0.90497 0.94604 0.75326 0.00799 0.18936 0.18722 1.17420 0.81401 0.73346 0.60611 0.87262 0.93188 0.86293 -0.00032 0.13991 0.20522 1.17425 0.81435 0.73248 0.74045 0.86811 0.89422 0.92447 0.16567 0.15679 0.19897 1.17425 0.81435 0.73253 0.74050 0.92898 0.91139 0.84629 0.21341 0.16763 0.13978 1.17449 0.81377 0.70072 1.00596 0.85094 0.83274 0.87525 0.23453 0.24334 0.25414 0.50049 0.19563 0.50047 0.19211 0.51176 0.23895 0.50986 0.24285 0.50111 0.21199 0.51164 0.23846 0.50988 0.24280 0.50112 0.21200 -2.8146 -0.0203 0.3463 2.8359 -132.2206 -166.6153 -144.4739 1.6779 -3.5485 -2.5774 15.5494 -18.8454 3.2960 1.6779 -3.5485 -2.5774 -396.2796 17.5550 -2.2162 -64.7643 -3.9200 5.5394 -117.4214 15.2919 -5.7572 -5.2707 -7128.3468 -2768.9971 -782.9926 206.3399 -61.5557 162.2776 -282.6999 -8.5841 -192.3301 -1721.5139 -1362.9340 -571.8015 -22.4620 -1.9770 43.6814 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 0 0 352.5379999999999 AuxInfo=1/0/N:18,19,15,16,17,13,14,12,20,1,2,3,9,10,11,5,7,6,8,4/E:(1,2)(3,4)(6,7)(10,11,12)(14,15)(16,17,18,19)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,16.1,17.1,18.1,19.1/rA:28ClClClSO1O1O1O1NNNC3C3C3C3C3C3CCCHHHHHHHH/rB:;;;;;;;;s5s7;s6s8;s9;s10s12;s11s12;s13;s14;s4s15s16;s9;s9;s1s2s3s4;s15;s16;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.038555 0.000000 3.037272 3.017519 0.000000 2.977816 3.122285 3.121773 0.000000 7.383822 6.769924 4.919262 5.355466 0.000000 7.522984 5.203343 6.969382 5.352437 7.165884 0.000000 8.766238 7.716892 6.611799 6.219339 2.281790 6.430439 0.000000 8.293704 5.661414 6.918332 6.242438 6.458604 2.282189 5.684391 0.000000 8.599633 6.638610 6.631694 6.117796 4.172562 4.173655 2.896092 2.902752 0.000000 7.592613 6.620111 5.331490 5.213214 1.292919 6.138958 1.294424 5.446010 3.001980 0.000000 7.461646 5.052202 6.390600 5.221869 6.150020 1.293042 5.431758 1.294075 3.005496 5.119796 0.000000 7.259343 5.452622 5.447422 4.737971 3.664392 3.660880 2.952501 2.956768 1.379874 2.567072 2.567122 0.000000 6.617174 5.336089 4.593811 4.132242 2.376664 4.791378 2.387863 4.304670 2.482650 1.482559 3.817511 1.446797 0.000000 6.612277 4.583518 5.318208 4.133492 4.795224 2.375955 4.294223 2.387279 2.484850 3.815021 1.482296 1.446138 2.426894 0.000000 5.294904 4.437727 3.510498 2.820435 2.768149 5.008173 3.505207 4.989670 3.774690 2.424615 4.269043 2.509187 1.407935 2.807807 0.000000 5.322246 3.568521 4.476286 2.818690 5.008547 2.771045 4.982915 3.501097 3.776588 4.266092 2.424255 2.508810 2.806805 1.408387 2.432307 0.000000 4.508474 3.450363 3.447096 1.834249 4.175329 4.177216 4.676153 4.673987 4.284534 3.730248 3.730459 2.904684 2.440289 2.440697 1.408524 1.408113 0.000000 9.604535 7.506652 7.899892 7.026789 5.536436 3.916218 3.906640 2.763947 1.474168 4.300310 2.981626 2.508126 3.778052 3.060590 4.970980 4.434240 5.238709 0.000000 9.320761 7.417508 6.978241 7.028465 3.910716 5.546099 2.763677 3.930139 1.474208 2.975881 4.312691 2.505793 3.051229 3.779726 4.420834 4.967050 5.227414 2.476568 0.000000 1.857296 1.869936 1.868635 1.883367 5.875611 6.036154 7.127552 6.561172 6.777966 5.953426 5.788835 5.459425 4.881034 4.872506 3.647380 3.682758 2.866156 7.818019 7.485953 0.000000 5.149052 4.868096 3.246613 2.970903 2.412827 6.080267 3.733244 6.051026 4.637648 2.572599 5.360895 3.481295 2.156946 3.900575 1.093087 3.432099 2.184406 5.896902 5.064777 3.705039 0.000000 5.180247 3.311475 4.905800 2.968476 6.081106 2.419843 6.041764 3.726480 4.640772 5.357295 2.572192 3.481137 3.899641 2.157677 3.431988 1.093102 2.183481 5.080841 5.895884 3.742250 4.351758 0.000000 9.330568 7.330464 7.945750 6.646069 5.889516 3.273425 4.263723 2.823585 2.131183 4.616173 2.626355 2.638687 3.911234 2.784050 4.909114 4.032370 4.957849 1.101500 3.409558 7.621066 5.880865 4.550345 0.000000 10.489276 8.518260 8.687549 7.834323 5.732549 4.938374 3.802895 3.835455 2.096919 4.503117 4.071121 3.276186 4.324735 4.043239 5.609192 5.372397 6.047503 1.105320 2.602774 8.707999 6.431893 6.070363 1.784959 0.000000 9.976841 7.620626 8.276047 7.572233 6.311695 3.862582 4.854173 2.291144 2.146634 5.140317 2.944417 3.155137 4.518741 3.458679 5.659707 4.854734 5.803251 1.105244 2.893635 8.177299 6.629373 5.366985 1.792723 1.805496 0.000000 8.724450 6.916571 6.183618 6.653386 3.282268 5.898461 2.842448 4.289053 2.129967 2.633984 4.627779 2.634418 2.774540 3.908718 4.012721 4.897110 4.936366 3.408897 1.101509 6.906710 4.529442 5.871478 4.245215 3.674082 3.764041 0.000000 10.033127 7.893530 7.684074 7.848901 4.936762 5.756512 3.831956 3.837646 2.097342 4.067390 4.526664 3.277539 4.037781 4.333537 5.362643 5.611756 6.040240 2.604018 1.105257 8.179497 6.057179 6.438806 3.675644 2.693985 2.603992 1.785167 0.000000 9.962741 8.280287 7.605209 7.555513 3.836274 6.312302 2.277812 4.872458 2.146450 2.922395 5.145952 3.148864 3.441134 4.515549 4.835089 5.652034 5.788916 2.892847 1.105336 8.166550 5.342688 6.624435 3.763403 2.601852 3.503599 1.793337 1.805783 0.000000 0.3726131 0.1505459 0.1208898 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= 235 235 236 236 236 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 11628 NPrTT= 57056 LenC2= 9508 LenP2D= 29111. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 3.77D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 233 233 233 233 233 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -2589.03208569220 -2588.94269548965 0.089390202556 -2589.52273851850 -0.580043028855 -2589.49816358391 0.024574934590 -2589.51703620882 -0.018872624909 -2589.55912606428 -0.042089855459 -2589.56451689877 -0.005390834488 -2589.56476822805 -0.000251329282 -2589.56479624978 -0.000028021726 -2589.56480382444 -0.000007574663 -2589.56480638757 -0.000002563128 -2589.56506943790 -0.000263050332 -2589.56506985355 -0.000000415649 -2589.56506942058 0.000000432971 -2589.56506996408 -0.000000543505 -2589.56507000723 -0.000000043150 -2589.56507001024 -0.000000003005 -2589.56507001064 -0.000000000406 -2589.56507001067 -0.000000000026 -2589.56507001070 -0.000000000032 -2589.56507001 20 2.583109610939e+03 -1.059517016120e+04 3.186446875969e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=484604220. IVT= 206094 IEndB= 206094 NGot= 939524096 MDV= 462638877 LenX= 462638877 LenY= 462576932 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.10735135e+00 -8.00300160e-03 1.36256778e-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 27 28 17 17 17 16 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.052650644 0.000140149 -0.017094364 -0.016639472 -0.051231584 0.013248308 -0.009394895 0.035243830 0.042702461 0.031018928 0.013187258 -0.038699893 0.056797602 0.063436899 0.052935550 0.028933629 -0.057916733 -0.076401610 -0.086984813 0.018797736 -0.041863022 -0.050919866 -0.027667149 0.079713856 -0.023088382 -0.001539849 0.006336835 0.024250712 -0.064619731 -0.009202352 0.018055007 0.067467881 -0.002775378 0.006269733 0.000389732 -0.001632813 0.007401688 -0.017034030 -0.002552342 0.005978363 0.017831490 -0.000084600 -0.000989956 0.012974829 0.005870918 -0.003375148 -0.012676326 -0.006887586 -0.021038970 -0.001931996 0.008628743 -0.005385717 -0.003278699 0.002589633 -0.005997463 0.002598016 0.000510757 -0.010691818 0.004692170 -0.012415348 -0.004593860 -0.004808065 -0.002290766 -0.004342863 0.005180626 0.002861978 0.002872894 0.000430484 0.001079448 0.002902631 0.003718305 0.001331311 0.000019503 0.004064535 -0.003316841 0.001974509 -0.000139343 -0.002557149 0.002199131 -0.003436117 -0.002777212 0.002118248 -0.003874317 0.002741478 0.086984813 0.027603126 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -2589.61491340687 -2589.61639918886 -0.001485781987 -2589.61632322250 0.000075966357 -2589.61640921740 -0.000085994900 -2589.61637697917 0.000032238228 -2589.61641785335 -0.000040874171 -2589.61642586808 -0.000008014736 -2589.61644433967 -0.000018471585 -2589.61644465488 -0.000000315213 -2589.61644182752 0.000002827361 -2589.61644475428 -0.000002926764 -2589.61644491121 -0.000000156929 -2589.61644491318 -0.000000001972 -2589.61644491334 -0.000000000161 -2589.61644491355 -0.000000000210 -2589.61644491352 0.000000000032 -2589.61644491355 -0.000000000025 -2589.61644491 17 2.581255693146e+03 -1.047190236962e+04 3.126161986545e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=484604220. IVT= 206094 IEndB= 206094 NGot= 939524096 MDV= 462638877 LenX= 462638877 LenY= 462576932 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= 30876 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.743223 -100.738830 -100.738583 -88.145184 -18.821037 -18.820905 -18.819081 -18.818949 -14.231741 -14.231643 -14.082280 -10.106398 -10.026730 -10.005649 -10.005585 -9.985944 -9.973353 -9.973249 -9.958364 -9.958081 -9.221778 -9.217417 -9.217156 -7.745854 -7.048727 -7.044086 -7.043830 -7.033314 -7.033125 -7.029239 -7.028982 -7.028854 -7.028602 -5.769895 -5.764618 -5.753901 -1.128972 -1.128732 -0.973240 -0.972676 -0.924470 -0.877217 -0.849435 -0.791882 -0.783306 -0.777691 -0.776768 -0.713912 -0.702137 -0.694220 -0.669739 -0.631638 -0.585573 -0.560169 -0.552601 -0.522602 -0.514929 -0.498446 -0.491654 -0.483292 -0.480144 -0.466002 -0.461100 -0.458968 -0.454008 -0.444554 -0.443138 -0.431260 -0.430625 -0.393329 -0.390385 -0.388622 -0.381551 -0.373886 -0.354889 -0.321358 -0.320664 -0.314619 -0.301980 -0.299355 -0.295815 -0.294193 -0.286121 -0.285940 -0.281321 -0.279179 -0.273172 -0.256433 -0.255019 -0.250347 -0.226264 -0.158763 -0.151295 -0.125885 -0.087635 -0.086068 -0.069279 -0.059075 -0.026228 -0.014466 0.021029 0.032762 0.051193 0.061834 0.065633 0.075948 0.101486 0.114637 0.118016 0.122313 0.131756 0.135962 0.137051 0.143134 0.161761 0.179048 0.183213 0.186918 0.215634 0.220375 0.224488 0.226449 0.233791 0.240169 0.249671 0.262493 0.276252 0.278581 0.296557 0.298163 0.300482 0.303607 0.321267 0.328950 0.340119 0.340997 0.351094 0.363068 0.370759 0.381200 0.385784 0.406631 0.415232 0.428867 0.433845 0.456604 0.459975 0.473999 0.486368 0.496401 0.518420 0.524461 0.529274 0.535266 0.548677 0.549459 0.569838 0.574557 0.579825 0.592421 0.595717 0.602748 0.614287 0.625528 0.631993 0.648266 0.651469 0.664452 0.685445 0.694779 0.710115 0.719814 0.727710 0.734154 0.752347 0.761995 0.771684 0.781542 0.792940 0.800339 0.810321 0.820536 0.836059 0.852472 0.864022 0.880366 0.893102 0.915953 0.933280 0.938971 0.956711 0.966188 0.987664 0.997088 1.046895 1.057465 1.097320 1.103824 1.115518 1.139476 1.144104 1.157528 1.250736 1.269909 1.275909 1.368789 1.392720 1.489119 1.562837 1.591412 1.696437 1.699571 5.089667 5.127716 5.174886 5.825854 5.831716 5.842369 5.856147 5.876003 5.877107 5.885304 5.899347 5.907108 7.392296 8.505708 8.693459 8.708811 22.222844 22.380884 22.498990 22.536639 22.537603 22.560338 22.633210 22.638085 22.731954 31.291560 31.329675 31.503071 41.436735 41.445927 41.516461 41.521449 191.642627 217.367524 217.575261 217.588809 137.016916 137.016921 137.016930 121.095989 29.116643 29.116662 29.116763 29.116763 22.047248 22.047312 22.046978 15.962104 15.956108 15.953180 15.954068 15.954907 15.952936 15.953267 15.956960 15.956953 21.398427 21.398372 21.398380 18.393161 20.478160 20.478490 20.478502 20.498417 20.498735 20.497945 20.497967 20.498491 20.498499 17.452551 17.460578 17.474541 2.485668 2.487924 2.797130 2.817859 1.875549 2.229658 1.681879 1.900874 3.007175 3.161794 2.112590 2.146565 2.048480 1.456149 1.926873 1.822299 2.142147 2.206929 2.319965 1.748541 1.668713 2.081895 1.888618 1.796665 1.897078 1.600530 2.443199 1.397832 1.892958 1.989066 2.026833 1.704674 1.635781 1.262557 1.413832 1.121579 1.315448 1.200219 1.958021 2.262057 2.207936 1.849273 2.113038 2.115455 1.903188 2.458025 2.462824 2.454234 2.623282 2.377527 2.341369 2.546657 2.469830 2.221892 1.792893 2.450839 2.644304 2.839741 2.002992 2.044701 2.569865 2.625203 2.454308 2.452751 2.695420 2.228723 2.034871 2.946676 1.400578 1.652077 1.791447 1.343572 1.535863 1.516527 1.732710 2.428613 1.228018 1.521499 1.963429 2.608951 1.795078 2.794153 2.464174 1.845479 1.732310 1.810159 1.420460 1.481335 1.576685 1.858129 1.745333 1.757758 1.802968 1.468516 1.926858 1.784554 2.126702 2.050624 2.432870 1.966675 2.257786 2.328621 2.489396 1.805013 2.023636 2.212331 1.947942 2.471746 2.235333 1.873160 2.397870 2.367620 1.883131 2.474923 2.337799 2.944843 2.420029 2.569511 2.953596 3.083219 2.791669 2.780777 2.765615 2.775557 2.778078 2.470759 2.642237 2.433389 3.079587 2.856695 2.548192 2.608051 2.670876 2.560328 2.513879 3.051771 2.892063 2.463130 2.605507 2.793342 2.656078 2.911281 2.860209 2.696783 2.824578 2.636560 2.419617 2.708091 2.594436 2.834521 2.923344 2.879691 3.069224 3.120410 3.528624 2.983010 3.002905 3.092827 2.767677 2.795580 2.658078 3.027301 3.118057 2.894278 3.028301 2.914717 2.872537 2.870543 3.452129 3.793652 3.370696 4.224184 4.885166 4.939390 5.312075 5.322090 13.884744 13.827429 13.896759 16.523251 16.518598 16.560125 16.515518 16.538553 16.576232 16.561652 16.510280 16.520268 29.750472 34.708451 34.793603 34.790368 57.410354 57.391180 57.395062 57.398864 57.402460 57.412317 57.394410 57.399415 57.385222 80.066726 80.067302 80.069673 105.851184 105.850072 105.839984 105.839638 495.248994 561.585885 561.815304 561.826398 2.581255693146D+03 PT5143.100S 2018-02-15T15:56:47.000+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 27 28 Cl Cl Cl S O O O O N N N C C C C C C C C C H H H H H H H H 0.212321 0.209930 0.217938 0.485586 -0.163549 -0.163932 -0.183735 -0.181757 -0.121670 0.009148 0.008629 0.257755 0.268611 0.272939 -0.330474 -0.311819 -0.340023 -0.669778 -0.669105 -0.985886 0.303883 0.307415 0.249287 0.247286 0.286897 0.249903 0.247316 0.286885 0.00000 -18.82091 -18.81908 -18.81895 -14.23174 -14.23164 -14.08228 -10.10640 -10.02673 -10.00565 -10.00559 -9.98594 -9.97335 -9.97325 -9.95836 -9.95808 -9.22178 -9.21742 -9.21716 -7.74585 -7.04873 -7.04409 -7.04383 -7.03331 -7.03312 -7.02924 -7.02898 -7.02885 -7.02860 -5.76990 -5.76462 -5.75390 -1.12897 -1.12873 -0.97324 -0.97268 -0.92447 -0.87722 -0.84943 -0.79188 -0.78331 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6PY 6PZ 11 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 0.74389 1.22394 0.97511 1.01091 1.09949 0.90373 1.78088 1.80338 1.80195 0.22939 0.22716 0.22730 0.64107 0.93282 0.91408 0.49397 0.94378 0.91903 0.74388 1.22395 0.97503 1.01119 1.09657 0.90185 1.80160 1.78345 1.80119 0.22727 0.22925 0.22746 0.90990 0.67299 0.90346 0.91710 0.54574 0.90547 0.74389 1.22395 0.97505 1.01113 1.09703 0.90177 1.80201 1.79387 1.79035 0.22720 0.22812 0.22859 0.91550 0.80922 0.76220 0.92398 0.75244 0.68797 0.74112 1.22722 0.97934 1.00645 1.09471 0.84474 1.78896 1.81146 1.79299 0.21225 0.20834 0.21225 0.58010 0.87394 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1.17434 0.81404 0.73195 0.63251 0.83364 0.92018 0.84429 0.02266 0.09698 0.21522 1.17426 0.81434 0.73506 0.73032 0.86126 0.91451 0.91321 0.15274 0.16609 0.18288 1.17426 0.81434 0.73506 0.73084 0.94164 0.92383 0.82364 0.20738 0.17171 0.12185 1.17496 0.81367 0.71749 0.97249 0.78111 0.76130 0.81251 0.20893 0.22750 0.22122 0.50334 0.18382 0.50353 0.18341 0.51234 0.23898 0.50958 0.24567 0.50483 0.21872 0.51223 0.23780 0.50961 0.24540 0.50474 0.21903 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 27 28 Cl Cl Cl S O O O O N N N C C C C C C C C C H H H H H H H H 0.128108 0.122646 0.125740 0.416869 -0.187827 -0.188535 -0.203827 -0.201025 -0.127144 0.002117 0.001075 0.280946 0.281030 0.288190 -0.310191 -0.328947 -0.285806 -0.644671 -0.644551 -0.691174 0.312839 0.313064 0.248681 0.244752 0.276448 0.249967 0.244991 0.276234 0.00000 -1.08901173e+00 4.88648032e-02 -1.49887901e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.7680 0.1242 -0.0381 2.7710 -134.2322 -169.6125 -143.6526 1.7373 -4.9886 -2.4063 14.9336 -20.4467 5.5131 1.7373 -4.9886 -2.4063 -417.8690 12.6331 -7.2736 -65.4702 -1.9302 -1.9685 -122.7549 13.7637 -5.1385 -5.3377 -7610.6354 -2853.9513 -842.0429 164.9142 -113.4628 102.7153 -279.6979 -47.9403 -189.4936 -1820.0872 -1446.5602 -584.6411 -27.9444 -13.2541 27.0613 0 -2589.6164449 2.502E-9 1.107E-4 11.1027583,-15.2016217,4.0988634,1.291613,-3.7089389,-1.7890364 C01 [X(C9H8Cl3N3O4S1)] -1.0890117 0.0488648 -0.0149888 @ 0.000018838 0.000021743 -0.000004985 -0.000001611 -0.000021374 0.000012638 -0.000031729 0.000098709 0.000082931 -0.000001576 -0.000031466 -0.000112421 0.000053598 0.000091215 0.000057922 0.000024791 -0.000073148 -0.000080525 0.000156269 -0.000031090 0.000083831 0.000073717 0.000052148 -0.000178801 -0.000432129 -0.000050311 0.000132813 -0.000301859 0.000136146 -0.000142774 -0.000214489 -0.000191419 0.000286538 0.000303376 0.000055967 -0.000049928 0.000140127 -0.000287703 -0.000020684 0.000130958 0.000294131 -0.000049535 -0.000067349 0.000064350 -0.000040235 -0.000085505 -0.000143160 -0.000000780 0.000054081 0.000134461 0.000070030 0.000050950 -0.000018478 -0.000016219 0.000018299 -0.000016005 -0.000009032 0.000042040 -0.000106166 -0.000014499 0.000001450 -0.000024306 -0.000008748 0.000016613 0.000033026 0.000009175 0.000031032 -0.000013750 -0.000015851 0.000005047 -0.000027170 -0.000005012 -0.000010395 -0.000002851 -0.000001483 0.000036340 0.000013857 0.000012537 0.000001564 0.000032592 -0.000020078 -0.000012446 0.000010054 0.000023174 352.5379999999999 AuxInfo=1/0/N:18,19,15,16,17,13,14,12,20,1,2,3,9,10,11,5,7,6,8,4/E:(1,2)(3,4)(6,7)(10,11,12)(14,15)(16,17,18,19)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,16.1,17.1,18.1,19.1/rA:28ClClClSO1O1O1O1NNNC3C3C3C3C3C3CCCHHHHHHHH/rB:;;;;;;;;s5s7;s6s8;s9;s10s12;s11s12;s13;s14;s4s15s16;s9;s9;s1s2s3s4;s15;s16;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000252850 EM64L-G09RevD.01 15-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C9H8Cl3N3O4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 352.5379999999999 0 1 AuxInfo=1/0/N:18,19,15,16,17,13,14,12,20,1,2,3,9,10,11,5,7,6,8,4/E:(1,2)(3,4)(6,7)(10,11,12)(14,15)(16,17,18,19)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,16.1,17.1,18.1,19.1/rA:28ClClClSO1O1O1O1NNNC3C3C3C3C3C3CCCHHHHHHHH/rB:;;;;;;;;s5s7;s6s8;s9;s10s12;s11s12;s13;s14;s4s15s16;s9;s9;s1s2s3s4;s15;s16;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6794.inp" -scrdir="/scratch/" chk=000252850-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000252850 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 35 35 35 32 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000337 0.000113 0.148560 0.031914 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.679493e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2174.8682217439 248 560 248 91 91 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 28 28 28 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 0 0 352.5379999999999 AuxInfo=1/0/N:18,19,15,16,17,13,14,12,20,1,2,3,9,10,11,5,7,6,8,4/E:(1,2)(3,4)(6,7)(10,11,12)(14,15)(16,17,18,19)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,16.1,17.1,18.1,19.1/rA:28ClClClSO1O1O1O1NNNC3C3C3C3C3C3CCCHHHHHHHH/rB:;;;;;;;;s5s7;s6s8;s9;s10s12;s11s12;s13;s14;s4s15s16;s9;s9;s1s2s3s4;s15;s16;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.038556 0.000000 3.037272 3.017518 0.000000 2.977816 3.122285 3.121772 0.000000 7.383821 6.769924 4.919262 5.355466 0.000000 7.522984 5.203343 6.969381 5.352437 7.165884 0.000000 8.766238 7.716893 6.611799 6.219339 2.281790 6.430439 0.000000 8.293704 5.661415 6.918332 6.242438 6.458604 2.282189 5.684391 0.000000 8.599633 6.638611 6.631694 6.117797 4.172562 4.173656 2.896093 2.902752 0.000000 7.592612 6.620111 5.331490 5.213214 1.292918 6.138959 1.294425 5.446010 3.001980 0.000000 7.461647 5.052203 6.390599 5.221869 6.150020 1.293043 5.431758 1.294075 3.005495 5.119796 0.000000 7.259344 5.452622 5.447422 4.737971 3.664392 3.660880 2.952502 2.956768 1.379874 2.567073 2.567122 0.000000 6.617174 5.336090 4.593811 4.132243 2.376664 4.791379 2.387863 4.304670 2.482650 1.482559 3.817511 1.446797 0.000000 6.612278 4.583519 5.318207 4.133493 4.795223 2.375955 4.294223 2.387279 2.484850 3.815021 1.482296 1.446137 2.426893 0.000000 5.294904 4.437727 3.510498 2.820436 2.768148 5.008173 3.505207 4.989670 3.774690 2.424615 4.269043 2.509186 1.407935 2.807806 0.000000 5.322246 3.568521 4.476285 2.818690 5.008546 2.771046 4.982915 3.501097 3.776588 4.266092 2.424255 2.508809 2.806805 1.408387 2.432306 0.000000 4.508475 3.450364 3.447096 1.834250 4.175329 4.177216 4.676154 4.673987 4.284534 3.730248 3.730459 2.904684 2.440290 2.440697 1.408525 1.408112 0.000000 9.604536 7.506653 7.899892 7.026789 5.536436 3.916219 3.906641 2.763947 1.474168 4.300311 2.981626 2.508126 3.778052 3.060589 4.970979 4.434240 5.238709 0.000000 9.320761 7.417508 6.978240 7.028465 3.910716 5.546099 2.763677 3.930139 1.474207 2.975882 4.312691 2.505793 3.051229 3.779725 4.420833 4.967049 5.227414 2.476568 0.000000 1.857296 1.869936 1.868634 1.883367 5.875611 6.036154 7.127553 6.561172 6.777967 5.953426 5.788836 5.459425 4.881035 4.872507 3.647381 3.682759 2.866156 7.818020 7.485954 0.000000 5.149053 4.868096 3.246613 2.970904 2.412827 6.080268 3.733244 6.051026 4.637649 2.572598 5.360896 3.481295 2.156946 3.900575 1.093088 3.432098 2.184407 5.896903 5.064777 3.705040 0.000000 5.180248 3.311475 4.905800 2.968476 6.081106 2.419843 6.041764 3.726481 4.640773 5.357296 2.572193 3.481138 3.899642 2.157678 3.431988 1.093103 2.183481 5.080841 5.895884 3.742250 4.351758 0.000000 9.330569 7.330465 7.945750 6.646069 5.889516 3.273425 4.263723 2.823584 2.131183 4.616173 2.626355 2.638687 3.911234 2.784050 4.909114 4.032370 4.957849 1.101501 3.409558 7.621066 5.880865 4.550345 0.000000 10.489276 8.518261 8.687549 7.834324 5.732549 4.938375 3.802895 3.835455 2.096919 4.503118 4.071121 3.276186 4.324734 4.043239 5.609192 5.372397 6.047503 1.105321 2.602774 8.708000 6.431893 6.070364 1.784959 0.000000 9.976841 7.620627 8.276047 7.572233 6.311695 3.862582 4.854173 2.291144 2.146633 5.140317 2.944417 3.155136 4.518740 3.458678 5.659707 4.854734 5.803251 1.105243 2.893635 8.177300 6.629373 5.366985 1.792723 1.805496 0.000000 8.724450 6.916572 6.183618 6.653386 3.282267 5.898462 2.842447 4.289053 2.129966 2.633984 4.627779 2.634418 2.774539 3.908718 4.012720 4.897109 4.936366 3.408896 1.101509 6.906711 4.529442 5.871478 4.245214 3.674082 3.764040 0.000000 10.033128 7.893530 7.684074 7.848902 4.936762 5.756513 3.831957 3.837646 2.097342 4.067390 4.526663 3.277539 4.037781 4.333537 5.362643 5.611755 6.040240 2.604018 1.105257 8.179497 6.057179 6.438807 3.675645 2.693986 2.603992 1.785167 0.000000 9.962741 8.280287 7.605209 7.555514 3.836275 6.312302 2.277813 4.872458 2.146450 2.922396 5.145952 3.148865 3.441133 4.515549 4.835089 5.652034 5.788916 2.892847 1.105336 8.166551 5.342688 6.624435 3.763403 2.601852 3.503599 1.793336 1.805783 0.000000 C9H8Cl3N3O4S 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 0 0 352.5379999999999 AuxInfo=1/0/N:18,19,15,16,17,13,14,12,20,1,2,3,9,10,11,5,7,6,8,4/E:(1,2)(3,4)(6,7)(10,11,12)(14,15)(16,17,18,19)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,16.1,17.1,18.1,19.1/rA:28ClClClSO1O1O1O1NNNC3C3C3C3C3C3CCCHHHHHHHH/rB:;;;;;;;;s5s7;s6s8;s9;s10s12;s11s12;s13;s14;s4s15s16;s9;s9;s1s2s3s4;s15;s16;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3726131 0.1505459 0.1208898 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= 11628 NPrTT= 57056 LenC2= 9508 LenP2D= 29111. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 3.77D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 232 233 233 233 233 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -2589.02640586734 -2587.34286241581 1.683543451537 -2588.15657727674 -0.813714860934 -2587.84250162291 0.314075653827 -2589.53402516146 -1.691523538548 -2589.46188694554 0.072138215923 -2589.44714913933 0.014737806203 -2589.60868351570 -0.161534376369 -2589.61379371644 -0.005110200739 -2589.61596395315 -0.002170236709 -2589.61615712274 -0.000193169591 -2589.61628874498 -0.000131622239 -2589.61631095183 -0.000022206847 -2589.61631477261 -0.000003820783 -2589.61631676316 -0.000001990551 -2589.61640758896 -0.000090825803 -2589.61640824671 -0.000000657748 -2589.61640708739 0.000001159325 -2589.61640825459 -0.000001167198 -2589.61640849979 -0.000000245206 -2589.61640850249 -0.000000002699 -2589.61640850262 -0.000000000124 -2589.61640850274 -0.000000000120 -2589.61640850279 -0.000000000058 -2589.61640850284 -0.000000000047 -2589.61640850 25 2.581255930257e+03 -1.047190316231e+04 3.126162601806e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 206494 IEndB= 206494 NGot= 402653184 MDV= 402525083 LenX= 402525083 LenY= 402463138 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 402652652 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 720000000 NMat= 87 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 87 NMatS0= 87 NMatT0= 0 NMatD0= 87 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.64D-14 1.15D-09 XBig12= 8.52D+02 2.15D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.64D-14 1.15D-09 XBig12= 1.17D+03 9.80D+00. 84 vectors produced by pass 2 Test12= 1.64D-14 1.15D-09 XBig12= 2.27D+00 2.54D-01. 84 vectors produced by pass 3 Test12= 1.64D-14 1.15D-09 XBig12= 6.42D-03 1.03D-02. 78 vectors produced by pass 4 Test12= 1.64D-14 1.15D-09 XBig12= 5.09D-06 2.68D-04. 27 vectors produced by pass 5 Test12= 1.64D-14 1.15D-09 XBig12= 1.15D-09 4.55D-06. 3 vectors produced by pass 6 Test12= 1.64D-14 1.15D-09 XBig12= 3.37D-13 6.25D-08. 1 vectors produced by pass 7 Test12= 1.64D-14 1.15D-09 XBig12= 3.99D-16 1.28D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 445 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 207.34 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 284.951 2.074 211.495 22.316 -4.607 125.565 582.256 14.839 495.544 75.808 -35.547 291.658 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3051.400S 2018-02-15T16:09:39.000+01:00 -100.74322 -100.73883 -100.73858 -88.14518 -18.82103 -18.82091 -18.81908 -18.81895 -14.23174 -14.23164 -14.08226 -10.10640 -10.02671 -10.00563 -10.00557 -9.98594 -9.97334 -9.97324 -9.95836 -9.95809 -9.22178 -9.21742 -9.21715 -7.74585 -7.04873 -7.04408 -7.04383 -7.03331 -7.03312 -7.02924 -7.02898 -7.02885 -7.02860 -5.76989 -5.76461 -5.75389 -1.12897 -1.12873 -0.97324 -0.97268 -0.92446 -0.87721 -0.84943 -0.79188 -0.78330 -0.77769 -0.77676 -0.71391 -0.70213 -0.69422 -0.66973 -0.63163 -0.58557 -0.56016 -0.55260 -0.52260 -0.51492 -0.49844 -0.49165 -0.48329 -0.48014 -0.46600 -0.46110 -0.45896 -0.45400 -0.44455 -0.44314 -0.43126 -0.43062 -0.39333 -0.39038 -0.38862 -0.38155 -0.37389 -0.35489 -0.32136 -0.32066 -0.31461 -0.30198 -0.29935 -0.29581 -0.29419 -0.28612 -0.28594 -0.28132 -0.27918 -0.27317 -0.25643 -0.25502 -0.25034 -0.22626 -0.15876 -0.15129 -0.12588 -0.08763 -0.08606 -0.06928 -0.05907 -0.02622 -0.01446 0.02104 0.03277 0.05121 0.06184 0.06563 0.07596 0.10150 0.11468 0.11803 0.12235 0.13177 0.13597 0.13704 0.14321 0.16176 0.17907 0.18327 0.18691 0.21565 0.22038 0.22449 0.22644 0.23388 0.24020 0.24968 0.26248 0.27625 0.27860 0.29654 0.29817 0.30047 0.30363 0.32130 0.32895 0.34014 0.34103 0.35109 0.36312 0.37076 0.38121 0.38581 0.40663 0.41526 0.42891 0.43387 0.45664 0.45998 0.47403 0.48643 0.49644 0.51844 0.52446 0.52928 0.53529 0.54867 0.54947 0.56984 0.57457 0.57981 0.59243 0.59572 0.60275 0.61433 0.62557 0.63201 0.64826 0.65149 0.66443 0.68547 0.69479 0.71013 0.71983 0.72772 0.73418 0.75236 0.76202 0.77170 0.78155 0.79294 0.80035 0.81033 0.82055 0.83610 0.85248 0.86402 0.88037 0.89309 0.91598 0.93330 0.93899 0.95673 0.96621 0.98770 0.99707 1.04691 1.05752 1.09734 1.10385 1.11555 1.13949 1.14415 1.15757 1.25078 1.26993 1.27593 1.36880 1.39272 1.48920 1.56282 1.59141 1.69645 1.69957 5.08966 5.12773 5.17490 5.82584 5.83172 5.84237 5.85615 5.87599 5.87711 5.88530 5.89932 5.90712 7.39230 8.50571 8.69346 8.70882 22.22286 22.38088 22.49899 22.53665 22.53760 22.56035 22.63323 22.63810 22.73197 31.29156 31.32968 31.50309 41.43673 41.44593 41.51646 41.52145 191.64263 217.36753 217.57526 217.58881 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 27 28 Cl Cl Cl S O O O O N N N C C C C C C C C C H H H H H H H H 0.128116 0.122762 0.125738 0.416906 -0.187827 -0.188535 -0.203797 -0.201040 -0.127304 0.002039 0.000985 0.281144 0.281308 0.288279 -0.310297 -0.328988 -0.285944 -0.644549 -0.644810 -0.691298 0.312889 0.313070 0.248630 0.244746 0.276409 0.250042 0.245025 0.276300 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Cl Cl Cl S O O O O N N N C C C C C C C C C 0.128116 0.122762 0.125738 0.416906 -0.187827 -0.188535 -0.203797 -0.201040 -0.127304 0.002039 0.000985 0.281144 0.281308 0.288279 0.002593 -0.015918 -0.285944 0.125236 0.126556 -0.691298 0.00000 1.09022765e+00 -4.82560432e-03 -7.73657594e-03 2.84950971e+02 2.07423463e+00 2.11495324e+02 2.23157574e+01 -4.60704665e+00 1.25565205e+02 -9.0849 -5.5312 -1.5275 -0.0023 -0.0022 -0.0022 15.6977 31.2834 33.0233 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 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|A|A|A|A|A|A 15.6082 31.2392 33.0124 48.5063 68.3933 76.0366 122.2667 126.2783 131.6302 160.5613 182.3047 209.4306 219.0888 232.6912 242.3267 257.4008 261.9362 275.7304 284.0492 290.8698 303.1335 328.8753 353.3142 369.7434 384.1861 389.5252 407.0177 423.8186 437.9174 514.8142 567.1458 612.9732 641.5991 648.0385 665.9298 684.3129 689.8114 691.0341 699.4116 723.9280 738.4897 833.3097 869.9033 927.1687 945.4053 949.5244 1061.7699 1088.2439 1092.7141 1128.2907 1130.5349 1163.1180 1168.6745 1191.8073 1205.9650 1239.3213 1341.5408 1349.0750 1362.2440 1366.5969 1404.7903 1429.8786 1433.8902 1464.9062 1466.5409 1477.7229 1479.7686 1524.4003 1525.4652 1596.7116 2976.8554 2982.7387 3065.0661 3067.1639 3105.4525 3109.0861 3181.1203 3183.2234 21.1936 7.3980 16.8601 15.1616 7.7125 8.2413 7.1757 7.4018 12.0455 12.4272 5.7450 12.9783 5.5283 4.7013 5.1143 1.3499 5.7493 1.1434 12.3527 7.8012 9.8165 6.0595 5.6786 5.4021 8.6813 6.7941 9.0940 7.4703 4.0927 5.9655 4.0976 6.9736 11.9534 7.8345 10.0904 10.7881 11.9432 9.0763 9.4731 9.1231 7.3125 9.6710 11.8002 1.4988 1.8875 2.1441 1.5408 1.3932 1.8781 1.4084 4.3251 3.0472 1.7880 5.6243 11.1230 2.2184 4.7478 5.4943 6.6908 2.9982 6.7912 1.1637 1.4497 1.1202 1.0671 1.0783 1.0757 3.1121 5.4472 7.2290 1.0338 1.0345 1.1015 1.1021 1.1007 1.1007 1.0921 1.0937 0.0030 0.0043 0.0108 0.0210 0.0213 0.0281 0.0632 0.0695 0.1230 0.1888 0.1125 0.3354 0.1563 0.1500 0.1769 0.0527 0.2324 0.0512 0.5872 0.3889 0.5315 0.3861 0.4176 0.4351 0.7549 0.6074 0.8876 0.7906 0.4624 0.9315 0.7766 1.5438 2.8991 1.9385 2.6364 2.9765 3.3483 2.5536 2.7303 2.8170 2.3497 3.9567 5.2612 0.7591 0.9940 1.1389 1.0234 0.9721 1.3212 1.0564 3.2570 2.4289 1.4388 4.7068 9.5311 2.0075 5.0345 5.8916 7.3154 3.2990 7.8963 1.4018 1.7561 1.4163 1.3522 1.3873 1.3878 4.2609 7.4684 10.8588 5.3974 5.4228 6.0970 6.1089 6.2543 6.2687 6.5115 6.5294 0.0229 1.3732 0.0900 2.8559 0.4049 4.5468 1.9407 5.6192 0.7745 0.2084 1.5191 1.5670 0.5729 4.8079 1.2183 1.9207 0.9139 0.7284 0.8516 0.1811 0.4920 2.1729 1.0515 1.2859 19.9613 0.7180 6.4428 2.5020 1.6076 0.4801 34.4819 24.1438 126.0190 22.2366 18.9340 67.9605 156.6860 41.1285 0.5986 5.7686 17.4850 0.4820 24.0662 18.4117 15.3055 12.6995 9.5218 0.9180 57.8456 4.8685 25.9646 102.1849 10.5733 448.0448 44.7442 31.9599 82.9042 14.9379 72.9804 12.6164 15.5436 18.7647 64.1292 4.3785 18.5720 14.2033 8.8911 95.2212 67.7854 229.0765 29.0022 52.8978 25.6846 3.4296 7.5346 12.3603 14.0759 1.4933 17 17 17 16 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.00 -0.17 0.00 -0.16 0.29 -0.30 0.14 0.32 0.26 0.00 -0.13 0.01 0.11 -0.09 -0.22 -0.11 -0.03 0.25 0.07 0.02 -0.18 -0.08 -0.12 0.19 0.01 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