Gaussian 09 GINC-KIMIK2035 CBGUSER 000255156 EM64L-G09RevD.01 13-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 295.16379999999987 0 1 AuxInfo=1/0/N:9,12,14,13,16,8,6,10,7,11,15,17,1,2,5,3,4/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1/rA:25ClClSSO1C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;s3s6;s6;s6;s5s8;s4s10;s7;s12;s11;s1s3s13;s14;s2s4s16;s8;s9;s9;s9;s12;s13;s14;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12302.inp" -scrdir="/scratch/" chk=000255156.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 000255156 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 35 35 32 32 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 34.9688527 31.9720718 31.9720718 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 3 4 4 5 6 6 6 7 8 8 9 9 9 10 11 12 12 13 13 14 14 16 16 15 17 7 15 11 17 10 7 8 9 12 10 18 19 20 21 11 14 13 22 15 23 16 24 17 25 1.6836 1.6856 1.7445 1.7463 1.7346 1.7381 1.221 1.4624 1.3513 1.4883 1.3672 1.4722 1.0927 1.1013 1.0973 1.1106 1.4731 1.3695 1.4409 1.0833 1.3636 1.0827 1.4358 1.0834 1.3689 1.0818 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 11 7 7 8 3 3 6 6 6 10 6 6 6 19 19 20 5 5 8 4 4 10 7 7 13 12 12 15 11 11 16 1 1 3 14 14 17 2 2 4 3 4 6 6 6 7 7 7 8 8 8 9 9 9 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 15 17 8 9 9 6 12 12 10 18 18 19 20 21 20 21 21 8 11 11 10 14 14 13 22 22 15 23 23 16 24 24 3 13 13 17 25 25 4 16 16 92.1111 91.8142 120.1607 115.197 124.6392 119.913 110.4968 129.5877 124.6901 120.2536 115.0553 111.0063 113.0208 111.911 107.7765 105.272 107.4506 124.4858 118.3607 117.1531 116.154 111.1635 132.6823 113.6024 124.7009 121.6949 112.6493 122.3791 124.9716 113.1477 124.9978 121.8545 121.8517 127.0092 111.1389 112.3266 122.7927 124.8806 122.1704 126.2816 111.548 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 7 7 17 17 11 11 8 8 9 9 7 7 9 9 7 7 7 8 8 8 3 3 6 6 6 6 18 18 5 5 8 8 4 4 10 10 7 7 22 22 12 12 23 23 11 11 24 24 14 14 25 25 3 3 3 3 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 7 7 15 15 11 11 17 17 7 7 7 7 8 8 8 8 9 9 9 9 9 9 12 12 12 12 10 10 10 10 11 11 11 11 14 14 14 14 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 6 12 1 13 10 14 2 16 3 12 3 12 10 18 10 18 19 20 21 19 20 21 13 22 13 22 5 11 5 11 4 14 4 14 16 24 16 24 15 23 15 23 1 3 1 3 17 25 17 25 2 4 2 4 179.7145 0.2271 -179.8311 0.008 -179.9061 -0.054 -179.9615 0.05 44.9926 -135.6304 -135.6102 43.7668 -178.8718 1.5202 1.7912 -177.8169 -87.8962 33.3353 154.8089 91.4703 -147.2982 -25.8246 -0.4004 -179.925 -179.8238 0.6515 2.0551 -178.1884 -178.3187 1.4378 0.7713 -179.041 -179.0006 1.1871 0.0451 -179.9042 179.8644 -0.0848 0.4186 -179.6311 179.9593 -0.0904 179.5966 -0.2323 -0.3522 179.8189 -0.0076 179.9948 179.9434 -0.0542 179.9787 -0.0335 -0.0238 179.9641 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 131 150 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 25 25 25 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= 9045 NPrTT= 43742 LenC2= 7246 LenP2D= 22352. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 1.08D-03 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 131 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00121 0.00291 0.00581 0.01120 0.01626 0.01686 0.01708 0.01886 0.01901 0.01952 0.02011 0.02059 0.02112 0.02221 0.02230 0.02271 0.02623 0.03003 0.03922 0.04812 0.07050 0.07394 0.14716 0.15656 0.15968 0.15999 0.16005 0.16037 0.16100 0.16163 0.19824 0.22677 0.22849 0.23465 0.24383 0.24667 0.24736 0.24892 0.24997 0.25020 0.25132 0.25960 0.27547 0.28639 0.30668 0.30800 0.32465 0.33535 0.33769 0.34051 0.34442 0.34566 0.34834 0.35584 0.35646 0.35693 0.35790 0.36059 0.36671 0.37796 0.38590 0.39233 0.47526 0.48166 0.49490 0.50776 0.53686 0.66890 0.91889 RFO step: Lambda=-3.72965600D-08. 1 2 0.00087675 0.00000064 0.00000055 0.00000005 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 3.36913 3.37108 3.46312 3.39464 3.43769 3.39057 2.42636 2.76177 2.61661 2.87170 2.64249 2.78957 2.07398 2.09093 2.09032 2.07508 2.79650 2.64094 2.71192 2.06334 2.61561 2.06185 2.71087 2.06430 2.62220 2.06229 1.56382 1.55047 2.10684 2.01891 2.15744 2.13413 1.91442 2.23463 2.22744 2.05082 2.00493 1.92772 1.92872 1.92468 1.87518 1.90159 1.90500 2.18324 2.06841 2.03154 2.02898 1.93900 2.31520 2.01266 2.13364 2.13689 1.95915 2.16860 2.15544 1.99730 2.15397 2.13191 2.09432 2.21413 1.97474 1.95203 2.17121 2.15995 2.09726 2.19995 1.98598 -3.14132 0.00050 3.14139 -0.00018 3.14037 0.00062 3.14113 -0.00079 0.00799 -3.13388 -3.13442 0.00690 -3.14110 0.00132 0.00138 -3.13939 -1.05048 1.02211 3.12986 2.09027 -2.12033 -0.01258 -0.00073 3.14154 3.14111 0.00019 -0.00656 3.13548 3.13423 -0.00691 -0.00575 3.13351 3.13543 -0.00850 -0.00033 3.13992 -3.13968 0.00058 0.00061 -3.14114 3.14153 -0.00022 3.14143 -0.00019 -0.00001 3.14156 -0.00026 3.14128 -3.14054 0.00101 -3.14118 0.00076 0.00045 -3.14079 0.00001 0.00000 -0.00001 0.00004 -0.00001 0.00004 -0.00003 0.00002 0.00000 0.00001 -0.00002 0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 -0.00003 0.00001 0.00002 -0.00003 0.00001 0.00002 0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00003 -0.00002 0.00000 0.00004 -0.00002 0.00005 -0.00001 0.00005 0.00002 -0.00005 0.00002 0.00004 0.00000 0.00008 -0.00002 -0.00003 0.00006 0.00007 -0.00001 0.00002 0.00005 0.00001 -0.00003 0.00001 0.00005 0.00001 0.00001 0.00002 -0.00002 0.00001 0.00001 -0.00006 0.00001 0.00005 -0.00003 0.00000 0.00002 -0.00009 0.00007 0.00003 -0.00008 -0.00017 0.00023 0.00005 0.00002 -0.00006 0.00003 0.00000 -0.00003 -0.00001 0.00004 -0.00003 0.00003 -0.00004 0.00001 -0.00001 0.00004 -0.00002 0.00006 -0.00003 -0.00004 0.00003 -0.00003 -0.00001 0.00006 -0.00001 -0.00004 0.00005 0.00006 -0.00014 -0.00014 -0.00011 -0.00018 0.00010 0.00022 0.00039 0.00037 0.00020 0.00019 -0.00007 -0.00011 0.00013 0.00009 -0.00168 -0.00179 -0.00143 -0.00187 -0.00198 -0.00162 0.00004 0.00005 0.00005 0.00006 -0.00011 -0.00021 -0.00007 -0.00017 -0.00022 -0.00012 -0.00012 -0.00003 0.00011 0.00004 0.00002 -0.00005 -0.00015 0.00002 -0.00016 0.00001 0.00018 0.00019 0.00002 0.00003 0.00005 -0.00006 0.00012 0.00001 -0.00007 -0.00020 0.00004 -0.00009 0.00001 0.00000 0.00000 0.00007 -0.00001 0.00005 -0.00003 0.00000 0.00000 0.00006 -0.00003 0.00000 -0.00001 -0.00008 0.00004 0.00002 -0.00003 -0.00004 0.00000 -0.00002 -0.00003 0.00000 -0.00001 -0.00001 -0.00003 0.00000 -0.00001 -0.00002 -0.00004 0.00004 0.00000 -0.00004 0.00001 0.00004 -0.00006 0.00003 0.00003 0.00012 -0.00009 0.00000 -0.00001 0.00019 -0.00021 -0.00004 0.00002 0.00002 -0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00002 0.00004 -0.00006 0.00000 -0.00002 0.00002 0.00004 -0.00002 -0.00002 0.00001 0.00004 -0.00006 0.00000 0.00001 -0.00001 0.00006 0.00012 0.00003 -0.00022 0.00008 -0.00010 0.00006 0.00013 -0.00070 -0.00078 -0.00058 -0.00066 -0.00017 -0.00020 -0.00030 -0.00033 0.00016 0.00016 -0.00016 0.00028 0.00028 -0.00004 0.00001 -0.00008 0.00007 -0.00002 0.00106 0.00104 0.00109 0.00107 0.00064 0.00086 0.00066 0.00088 0.00005 0.00022 -0.00016 0.00001 -0.00017 -0.00009 -0.00009 -0.00001 -0.00001 0.00026 -0.00009 0.00019 0.00005 0.00003 -0.00013 -0.00014 -0.00005 -0.00012 -0.00004 -0.00011 -0.00002 -0.00002 0.00001 0.00011 -0.00003 0.00011 -0.00003 0.00005 0.00001 0.00001 -0.00001 0.00003 -0.00002 0.00000 0.00001 -0.00002 0.00003 0.00003 -0.00001 0.00000 0.00002 0.00001 -0.00004 0.00000 0.00002 0.00001 0.00000 0.00000 -0.00006 0.00004 0.00002 -0.00011 0.00002 0.00009 -0.00008 0.00003 0.00005 0.00003 -0.00002 0.00003 -0.00009 0.00002 0.00003 0.00001 0.00004 -0.00004 0.00002 0.00002 -0.00004 -0.00001 0.00003 -0.00003 0.00005 0.00000 -0.00005 -0.00001 0.00002 0.00000 0.00010 -0.00004 -0.00006 0.00005 0.00002 -0.00006 0.00006 -0.00001 -0.00006 0.00010 0.00017 -0.00010 -0.00036 -0.00003 -0.00028 0.00016 0.00035 -0.00032 -0.00040 -0.00038 -0.00047 -0.00024 -0.00031 -0.00017 -0.00024 -0.00152 -0.00163 -0.00159 -0.00159 -0.00169 -0.00165 0.00004 -0.00003 0.00012 0.00004 0.00095 0.00083 0.00102 0.00090 0.00042 0.00074 0.00054 0.00085 0.00016 0.00027 -0.00014 -0.00004 -0.00032 -0.00008 -0.00025 0.00000 0.00017 0.00046 -0.00007 0.00021 0.00010 -0.00003 0.00000 -0.00013 -0.00012 -0.00032 0.00001 -0.00020 3.36911 3.37107 3.46313 3.39475 3.43766 3.39068 2.42633 2.76182 2.61662 2.87171 2.64248 2.78961 2.07396 2.09093 2.09034 2.07506 2.79653 2.64097 2.71191 2.06334 2.61563 2.06186 2.71083 2.06430 2.62223 2.06230 1.56382 1.55048 2.10677 2.01895 2.15746 2.13403 1.91444 2.23472 2.22735 2.05085 2.00498 1.92775 1.92870 1.92470 1.87510 1.90162 1.90502 2.18324 2.06845 2.03150 2.02900 1.93902 2.31516 2.01265 2.13367 2.13687 1.95920 2.16860 2.15539 1.99729 2.15399 2.13191 2.09442 2.21408 1.97468 1.95207 2.17123 2.15989 2.09733 2.19994 1.98592 -3.14122 0.00068 3.14129 -0.00054 3.14034 0.00033 3.14129 -0.00044 0.00767 -3.13428 -3.13480 0.00643 -3.14134 0.00100 0.00121 -3.13963 -1.05200 1.02048 3.12827 2.08868 -2.12202 -0.01423 -0.00068 3.14150 3.14124 0.00024 -0.00561 3.13631 3.13525 -0.00601 -0.00532 3.13425 3.13596 -0.00765 -0.00017 3.14019 -3.13982 0.00054 0.00029 -3.14122 3.14128 -0.00022 -3.14159 0.00027 -0.00008 -3.14141 -0.00017 3.14126 -3.14054 0.00088 -3.14131 0.00043 0.00046 -3.14099 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000043 0.000011 0.003779 0.000877 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.776004e-08 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 1 2 3 3 4 4 5 6 6 6 7 8 8 9 9 9 10 11 12 12 13 13 14 14 16 16 15 17 7 15 11 17 10 7 8 9 12 10 18 19 20 21 11 14 13 22 15 23 16 24 17 25 1.7829 1.7839 1.8326 1.7964 1.8191 1.7942 1.284 1.4615 1.3846 1.5196 1.3983 1.4762 1.0975 1.1065 1.1062 1.0981 1.4798 1.3975 1.4351 1.0919 1.3841 1.0911 1.4345 1.0924 1.3876 1.0913 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 11 7 7 8 3 3 6 6 6 10 6 6 6 19 19 20 5 5 8 4 4 10 7 7 13 12 12 15 11 11 16 1 1 3 14 14 17 2 2 4 3 4 6 6 6 7 7 7 8 8 8 9 9 9 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 15 17 8 9 9 6 12 12 10 18 18 19 20 21 20 21 21 8 11 11 10 14 14 13 22 22 15 23 23 16 24 24 3 13 13 17 25 25 4 16 16 89.6 88.8355 120.7128 115.6749 123.6123 122.2768 109.6881 128.035 127.6227 117.5032 114.874 110.4504 110.5077 110.276 107.4402 108.9533 109.1482 125.0902 118.5111 116.3986 116.2518 111.0968 132.6513 115.3168 122.2483 122.4349 112.2511 124.2515 123.4974 114.4368 123.4136 122.1495 119.9959 126.8601 113.144 111.8428 124.4011 123.756 120.1644 126.0476 113.788 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 15 15 7 7 17 17 11 11 8 8 9 9 7 7 9 9 7 7 7 8 8 8 3 3 6 6 6 6 18 18 5 5 8 8 4 4 10 10 7 7 22 22 12 12 23 23 11 11 24 24 14 14 25 3 3 3 3 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 7 7 15 15 11 11 17 17 7 7 7 7 8 8 8 8 9 9 9 9 9 9 12 12 12 12 10 10 10 10 11 11 11 11 14 14 14 14 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 6 12 1 13 10 14 2 16 3 12 3 12 10 18 10 18 19 20 21 19 20 21 13 22 13 22 5 11 5 11 4 14 4 14 16 24 16 24 15 23 15 23 1 3 1 3 17 25 17 25 2 4 2 -179.9845 0.0288 179.9885 -0.0103 179.9298 0.0353 179.9735 -0.0451 0.4579 -179.558 -179.589 0.3951 -179.9718 0.0754 0.079 -179.8739 -60.1879 58.5623 179.3277 119.7637 -121.4861 -0.7207 -0.0417 179.9968 179.9726 0.011 -0.3759 179.65 179.578 -0.3961 -0.3292 179.5371 179.6468 -0.487 -0.0189 179.9044 -179.8904 0.033 0.035 -179.9741 179.9965 -0.0125 -180.0094 -0.0108 -0.0004 -180.0018 -0.0151 179.9823 -179.9396 0.0579 -179.9766 0.0433 0.0259 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 295.16379999999987 AuxInfo=1/0/N:9,12,14,13,16,8,6,10,7,11,15,17,1,2,5,3,4/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1/rA:25ClClSSO1C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;s3s6;s6;s6;s5s8;s4s10;s7;s12;s11;s1s3s13;s14;s2s4s16;s8;s9;s9;s9;s12;s13;s14;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 11.996734 0.000000 2.997927 9.287319 0.000000 9.973246 2.997015 7.058245 0.000000 8.340942 5.848681 5.388454 2.858755 0.000000 5.550316 7.937753 2.779610 5.227088 2.934763 0.000000 4.166034 9.060288 1.744521 6.516028 4.390264 1.462355 0.000000 6.110571 6.654891 3.196932 4.084648 2.386215 1.351295 2.439292 0.000000 6.536298 8.514454 3.975842 5.596202 2.836418 1.488314 2.491330 2.515429 0.000000 7.557051 5.518836 4.604077 2.726055 1.221027 2.501594 3.830657 1.472232 3.035437 0.000000 8.271071 4.150619 5.397242 1.734579 2.317274 3.788511 4.942511 2.513361 4.499727 1.473098 0.000000 3.968325 10.232439 2.565722 7.669202 5.422097 2.560454 1.367205 3.648372 3.111090 4.980148 6.125780 0.000000 2.730874 11.199842 2.574199 8.790276 6.703910 3.776401 2.350139 4.715996 4.461373 6.141546 7.160745 1.440945 0.000000 8.072913 3.962055 5.416601 2.568939 3.636012 4.438675 5.301757 3.088407 5.446345 2.603988 1.369473 6.477592 7.312912 0.000000 1.683629 10.872256 1.746348 8.636240 6.805675 3.939331 2.513471 4.633613 4.896213 6.094570 6.954139 2.334278 1.363554 6.939575 0.000000 9.362145 2.728709 6.787130 2.577329 4.620870 5.845214 6.737415 4.495338 6.765384 3.791384 2.341526 7.905601 8.723621 1.435764 8.311391 0.000000 10.367292 1.685589 7.627350 1.738119 4.407535 6.279947 7.377422 4.981325 6.940271 3.912673 2.494137 8.554544 9.516706 2.329917 9.203596 1.368884 0.000000 5.680763 6.550020 2.899768 4.351094 3.298762 2.123136 2.656105 1.092658 3.500047 2.173446 2.627073 3.856166 4.667622 2.672669 4.366975 4.102467 4.868838 0.000000 7.043179 8.784370 4.669077 5.880663 3.172858 2.145475 2.997731 3.062757 1.101299 3.465178 4.876553 3.259789 4.690855 5.837546 5.364931 7.117560 7.247165 4.010596 0.000000 6.279644 9.483441 4.002614 6.562641 3.785438 2.167146 2.643772 3.370121 1.097317 4.012232 5.466927 3.020112 4.225316 6.372003 4.705151 7.710571 7.910139 4.255946 1.776196 0.000000 7.419932 7.937228 4.696523 4.959002 2.117291 2.163799 3.414247 2.714542 1.110565 2.690078 4.135832 4.192777 5.511318 5.264461 5.821899 6.467991 6.446846 3.792196 1.757990 1.779989 0.000000 4.909739 10.547431 3.620374 7.894737 5.505539 2.925416 2.174679 4.079195 3.049564 5.241873 6.465866 1.083323 2.211381 6.948920 3.343701 8.354949 8.896762 4.458877 2.848574 2.962455 4.156175 0.000000 3.032271 12.183530 3.628117 9.769455 7.630374 4.732571 3.360419 5.715613 5.260822 7.117876 8.153616 2.218027 1.082739 8.303243 2.173483 9.705376 10.504346 5.682091 5.345820 4.946844 6.345111 2.589956 0.000000 7.185137 4.904875 4.709625 3.622817 4.173906 4.221019 4.807167 2.941035 5.444691 2.995910 2.179737 5.943129 6.618852 1.083432 6.154361 2.208433 3.342085 2.176644 5.863603 6.300113 5.468644 6.518081 7.595861 0.000000 9.608361 3.021957 7.241295 3.628452 5.662378 6.628672 7.372071 5.284244 7.661932 4.761398 3.355057 8.511439 9.204456 2.216766 8.702257 1.081772 2.176636 4.717910 8.018485 8.585044 7.440382 9.020160 10.166777 2.593474 0.000000 0.8103064 0.1051150 0.0947655 -9.99507 -9.98746 -9.98571 -9.95030 -9.94906 -9.94239 -9.93184 -9.92741 -9.92666 -9.92567 -9.91574 -9.89160 -9.21882 -9.21862 -7.74130 -7.73813 -7.04449 -7.04429 -7.03037 -7.03003 -7.02986 -7.02975 -5.76329 -5.75999 -5.75773 -5.75429 -5.75242 -5.74949 -0.98232 -0.87279 -0.87260 -0.82068 -0.81619 -0.76199 -0.70270 -0.70105 -0.69673 -0.66380 -0.64546 -0.59053 -0.55780 -0.52208 -0.52098 -0.50506 -0.49417 -0.46882 -0.45989 -0.43260 -0.41184 -0.40462 -0.39908 -0.39476 -0.39202 -0.38731 -0.38165 -0.37520 -0.36812 -0.36226 -0.35410 -0.33297 -0.32706 -0.32318 -0.31582 -0.31139 -0.29495 -0.29354 -0.25819 -0.24790 -0.24597 -0.22366 -0.21093 -0.20887 -0.11393 -0.06701 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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 -100.73777 -100.73746 -88.13687 -88.13388 -18.75200 -9.99507 -9.98746 -9.98571 -9.95030 -9.94906 -9.94239 -9.93184 -9.92741 -9.92666 -9.92567 -9.91574 -9.89160 -9.21882 -9.21862 -7.74130 -7.73813 -7.04449 -7.04429 -7.03037 -7.03003 -7.02986 -7.02975 -5.76329 -5.75999 -5.75773 -5.75429 -5.75242 -5.74949 -0.98232 -0.87279 -0.87260 -0.82068 -0.81619 -0.76199 -0.70270 -0.70105 -0.69673 -0.66380 -0.64546 -0.59053 -0.55780 -0.52208 -0.52098 -0.50506 -0.49417 -0.46882 -0.45989 -0.43260 -0.41184 -0.40462 -0.39908 -0.39476 -0.39202 -0.38731 -0.38165 -0.37520 -0.36812 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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 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 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 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 S 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74382 1.22403 0.97459 1.00917 1.09625 0.90998 1.79534 1.79496 1.79857 0.22730 0.22757 0.22700 0.83627 0.82899 0.87805 0.76196 0.76652 0.82297 0.74382 1.22403 0.97466 1.00908 1.09730 0.90981 1.78271 1.80357 1.80248 0.22807 0.22651 0.22725 0.67867 0.94229 0.92136 0.49288 0.91987 0.93448 0.74105 1.22733 0.97804 1.00633 1.09371 0.83616 1.79496 1.80106 1.80115 0.21064 0.20981 0.20954 0.66556 0.74167 0.74681 0.39930 0.61371 0.57495 0.74106 1.22730 0.97840 1.00592 1.10033 0.83020 1.79215 1.79886 1.80572 0.21093 0.20969 0.20912 0.63017 0.72117 0.80065 0.27154 0.45338 0.77789 1.13243 0.85925 0.97010 0.84692 1.33309 1.08202 0.99628 0.44306 0.20278 0.35274 1.17442 0.81378 0.76278 0.37619 0.92298 0.90954 0.74058 -0.11382 -0.20616 0.16973 1.17430 0.81381 0.74478 0.66024 0.94273 0.84572 0.85050 0.02975 0.16370 0.03427 1.17430 0.81388 0.74829 0.55409 0.91018 0.92882 0.80934 0.01538 0.17936 0.26372 1.17414 0.81426 0.72258 0.73997 0.96615 0.86952 0.92136 0.24330 0.15381 0.21398 1.17447 0.81372 0.79067 0.25862 0.93957 0.86791 0.72710 -0.05435 0.06335 0.13730 1.17431 0.81379 0.74592 0.69445 0.85721 0.92664 0.85899 -0.05873 -0.01385 0.29763 1.17434 0.81410 0.75158 0.50720 0.87469 0.85245 0.90866 0.03749 0.18109 0.17149 1.17434 0.81420 0.75311 0.42737 0.92250 0.84078 0.87253 0.15783 0.10574 0.00683 1.17435 0.81404 0.75289 0.53176 0.93124 0.91784 0.78170 0.11274 0.04511 0.20835 1.17425 0.81408 0.75197 0.67291 0.84670 0.88485 0.91927 0.11212 0.18609 0.15489 1.17434 0.81415 0.75175 0.44111 0.88801 0.93467 0.81444 -0.04493 0.09501 0.22369 1.17427 0.81404 0.75411 0.68219 0.84451 0.91606 0.88504 0.00552 0.14893 0.29641 0.51720 0.25532 0.50513 0.25765 0.51121 0.25443 0.49485 0.20434 0.51482 0.21922 0.51299 0.21791 0.51590 0.22430 0.51354 0.21437 2.0463 -2.0922 0.7687 3.0259 -123.6199 -126.3923 -125.7054 10.2555 8.0323 1.7832 1.6193 -1.1531 -0.4662 10.2555 8.0323 1.7832 95.2783 79.4743 39.9220 19.0143 19.6641 35.0387 36.1072 38.2924 4.3474 3.4615 -11137.9263 -1409.0681 -504.0614 353.4882 196.5077 410.8126 -250.1690 46.1606 -249.8391 -2115.6787 -1953.9857 -320.7611 -66.7122 26.9408 110.3311 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 295.16379999999987 AuxInfo=1/0/N:9,12,14,13,16,8,6,10,7,11,15,17,1,2,5,3,4/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1/rA:25ClClSSO1C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;s3s6;s6;s6;s5s8;s4s10;s7;s12;s11;s1s3s13;s14;s2s4s16;s8;s9;s9;s9;s12;s13;s14;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 12.022051 0.000000 3.099654 9.146210 0.000000 10.132707 3.101306 7.058863 0.000000 8.624193 6.029306 5.588495 2.940755 0.000000 5.709846 8.122165 2.890465 5.373149 3.059920 0.000000 4.307754 9.195627 1.832605 6.639300 4.512285 1.461465 0.000000 6.246695 6.781228 3.167709 4.168096 2.450893 1.384648 2.473902 0.000000 6.784612 8.769487 4.256911 5.783234 2.968802 1.519636 2.523814 2.560497 0.000000 7.708758 5.664007 4.616318 2.807261 1.283976 2.567469 3.883074 1.476179 3.128506 0.000000 8.315215 4.282378 5.248700 1.819147 2.377492 3.839799 4.967242 2.512285 4.594659 1.479844 0.000000 4.070686 10.565531 2.653394 7.925884 5.565092 2.570912 1.398346 3.799299 2.993501 5.129247 6.310953 0.000000 2.838131 11.469916 2.664066 9.018234 6.860358 3.804874 2.393973 4.850762 4.420104 6.276551 7.308541 1.435087 0.000000 7.984720 4.064702 5.082447 2.663182 3.726652 4.476852 5.297437 3.097082 5.536529 2.635422 1.397523 6.694311 7.469361 0.000000 1.782869 10.937743 1.796368 8.759535 6.985918 3.994420 2.557228 4.699216 5.005639 6.175340 6.969385 2.340851 1.384121 6.875789 0.000000 9.217550 2.832146 6.423614 2.674530 4.721866 5.891469 6.730111 4.507331 6.875611 3.833416 2.381108 8.127558 8.875464 1.434532 8.219652 0.000000 10.322334 1.783900 7.395970 1.794215 4.501654 6.360657 7.412442 5.007937 7.087057 3.959941 2.528999 8.784745 9.688394 2.337644 9.181559 1.387611 0.000000 5.711423 6.646590 2.632579 4.426851 3.368663 2.127277 2.653032 1.097502 3.532826 2.178653 2.616658 4.051157 4.826918 2.658405 4.363493 4.085080 4.868453 0.000000 6.837849 9.453302 4.567565 6.473088 3.671035 2.169919 2.810816 3.276432 1.106472 3.878253 5.316479 2.950799 4.337734 6.233713 5.077120 7.570100 7.784321 4.168861 0.000000 6.820135 9.471394 4.555591 6.494736 3.693746 2.170404 2.799684 3.286267 1.106152 3.895218 5.331681 2.933963 4.319355 6.242361 5.060146 7.580563 7.800570 4.177012 1.783676 0.000000 7.759363 8.108580 5.049560 5.041257 2.112430 2.161393 3.453573 2.669543 1.098084 2.667816 4.131930 4.077983 5.495585 5.271364 5.994957 6.500424 6.509097 3.757971 1.794247 1.796163 0.000000 5.026717 11.011993 3.710559 8.209123 5.597518 2.890409 2.185622 4.255075 2.721290 5.409770 6.729687 1.091874 2.220920 7.300369 3.365642 8.730730 9.250797 4.735661 2.486370 2.470062 3.805451 0.000000 3.099127 12.552113 3.716288 10.059590 7.798431 4.772392 3.420308 5.893149 5.181395 7.293591 8.371441 2.238858 1.091082 8.558956 2.184765 9.966331 10.769553 5.913159 4.978976 4.959695 6.277632 2.634868 0.000000 7.005943 5.018541 4.225953 3.721573 4.248987 4.207502 4.748247 2.922152 5.480428 3.006909 2.197208 6.136467 6.747078 1.092380 6.018397 2.217866 3.362782 2.135434 6.142710 6.145067 5.433613 6.867033 7.836491 0.000000 9.394772 3.090419 6.806109 3.726119 5.777951 6.680144 7.364048 5.313455 7.776569 4.819311 3.410851 8.757957 9.371417 2.240055 8.580406 1.091315 2.190736 4.720108 8.456742 8.464226 7.481632 9.447338 10.458914 2.632509 0.000000 0.7213707 0.1050171 0.0917251 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= 198 198 198 198 198 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 9045 NPrTT= 43742 LenC2= 7199 LenP2D= 22103. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 1.19D-03 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 197 197 197 197 197 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -2251.96338417138 -2251.22964925978 0.733734911593 -2251.79181352652 -0.562164266739 -2250.64238419166 1.149429334867 -2252.34587566710 -1.703491475445 -2252.34862602622 -0.002750359118 -2252.41462265744 -0.065996631223 -2252.41621404270 -0.001591385255 -2252.41723615948 -0.001022116784 -2252.41733406990 -0.000097910422 -2252.41734993651 -0.000015866608 -2252.41735268275 -0.000002746238 -2252.41739001144 -0.000037328685 -2252.41739006881 -0.000000057379 -2252.41738986556 0.000000203250 -2252.41739037217 -0.000000506608 -2252.41739040592 -0.000000033748 -2252.41739040926 -0.000000003339 -2252.41739040931 -0.000000000049 -2252.41739040933 -0.000000000022 -2252.41739040936 -0.000000000025 -2252.41739041 21 2.246662531295e+03 -8.335060947068e+03 2.331716039900e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339664. IVT= 163788 IEndB= 163788 NGot= 939524096 MDV= 654436053 LenX= 654436053 LenY= 654388088 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.05090326e-01 -8.23150719e-01 3.02413794e-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 17 17 16 16 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.031800816 -0.033248381 -0.027457807 -0.050532346 -0.001890689 -0.004138339 -0.020703543 -0.016895384 -0.038391785 -0.024002591 0.046836958 0.007735476 -0.014410627 0.081367363 0.017217322 0.018858238 0.002708610 0.002033111 -0.016575146 0.009912970 0.006752414 -0.020901146 -0.013699632 -0.006588377 -0.007873283 0.024369123 0.000457307 0.010365729 -0.067266882 -0.014581738 0.023980250 0.001675199 0.001574880 0.023869775 -0.000296723 0.010223069 0.000382762 0.013299948 0.021100980 -0.006691687 -0.024310415 -0.005511989 -0.013139352 0.017091636 0.018085475 0.018041311 -0.016093372 -0.001806767 0.028246230 -0.006536110 0.000782025 0.003583188 -0.002058263 0.000136548 0.000721184 0.000385416 0.005018665 0.006004498 -0.002735480 -0.000244595 0.003601516 -0.005754261 0.003080901 -0.001920622 0.004096575 0.004552579 0.005835076 -0.002100651 0.001606980 0.004972533 -0.002869819 -0.000198595 -0.003512762 -0.005987736 -0.001437743 0.081367363 0.019870745 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2252.45094570959 -2252.45098045356 -0.000034743978 -2252.45098058932 -0.000000135759 -2252.45098057907 0.000000010249 -2252.45098077909 -0.000000200017 -2252.45098078570 -0.000000006607 -2252.45098078620 -0.000000000506 -2252.45098078633 -0.000000000130 -2252.45098078636 -0.000000000024 -2252.45098079 9 2.245181867607e+03 -8.270552754218e+03 2.300286951587e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339664. IVT= 163788 IEndB= 163788 NGot= 939524096 MDV= 654436053 LenX= 654436053 LenY= 654388088 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 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 -100.741206 -100.734490 -88.146537 -88.140655 -18.751637 -10.005733 -9.999629 -9.999200 -9.965566 -9.960111 -9.956048 -9.942318 -9.941962 -9.941144 -9.937691 -9.925566 -9.897482 -9.219927 -9.213237 -7.747951 -7.741402 -7.046215 -7.039470 -7.031599 -7.031320 -7.024989 -7.024601 -5.770196 -5.765287 -5.763483 -5.758938 -5.758584 -5.752758 -0.944415 -0.852726 -0.845944 -0.804775 -0.794064 -0.757984 -0.705078 -0.700307 -0.697638 -0.663735 -0.644613 -0.595062 -0.557309 -0.523012 -0.514862 -0.505570 -0.492745 -0.466589 -0.458998 -0.425588 -0.410514 -0.397673 -0.397588 -0.392639 -0.383169 -0.382395 -0.377261 -0.372743 -0.365174 -0.357781 -0.350797 -0.337872 -0.328653 -0.322593 -0.319841 -0.302695 -0.298402 -0.291416 -0.267860 -0.254827 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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 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 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 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 S 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74385 1.22399 0.97502 1.00946 1.09836 0.91951 1.79682 1.78891 1.80136 0.22749 0.22808 0.22756 0.85094 0.75067 0.90423 0.82082 0.67825 0.92670 0.74385 1.22399 0.97501 1.00948 1.09792 0.91958 1.78143 1.80322 1.80248 0.22868 0.22699 0.22751 0.65512 0.93242 0.91807 0.54106 0.94033 0.94919 0.74108 1.22728 0.97884 1.00583 1.09662 0.85349 1.79270 1.79619 1.80592 0.21118 0.21052 0.20942 0.63287 0.67950 0.79826 0.39659 0.48432 0.80000 0.74112 1.22722 0.97948 1.00540 1.10681 0.85712 1.79139 1.79743 1.80492 0.21128 0.21025 0.20948 0.61674 0.69683 0.78623 0.32382 0.49024 0.76254 1.13254 0.85916 0.97406 0.87455 1.31942 1.03788 1.00440 0.45529 0.24260 0.36000 1.17448 0.81380 0.76373 0.38907 0.91379 0.88872 0.74182 -0.09074 -0.22568 0.12085 1.17444 0.81380 0.74271 0.71081 0.94472 0.79502 0.83307 -0.01285 -0.02631 0.25359 1.17432 0.81390 0.74593 0.58836 0.90351 0.90967 0.81529 0.03386 0.14879 0.26206 1.17415 0.81427 0.72078 0.75351 0.97695 0.86049 0.90955 0.28216 0.15443 0.18589 1.17455 0.81376 0.78535 0.31508 0.92265 0.83909 0.73211 -0.04491 0.06182 0.14522 1.17445 0.81382 0.74331 0.71275 0.82190 0.89974 0.85125 -0.03398 0.01516 0.26201 1.17437 0.81407 0.75300 0.54866 0.89332 0.92405 0.79834 -0.01129 0.15090 0.22334 1.17437 0.81418 0.75434 0.45355 0.94888 0.86468 0.80953 0.13526 -0.07327 0.18064 1.17438 0.81406 0.75412 0.54534 0.92984 0.89276 0.78834 0.10342 0.05567 0.19562 1.17448 0.81403 0.74841 0.73005 0.81296 0.85241 0.87321 0.09370 0.07016 0.27045 1.17437 0.81418 0.75381 0.45570 0.88113 0.91862 0.82172 -0.06066 0.09482 0.21333 1.17450 0.81401 0.74891 0.74119 0.79625 0.88105 0.85868 0.01864 0.14483 0.27797 0.51767 0.28428 0.50625 0.26183 0.50659 0.26234 0.49931 0.17992 0.51092 0.21814 0.50762 0.22334 0.51164 0.23416 0.50785 0.22180 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 Cl Cl S S O C C C C C C C C C C C C H H H H H H H H 0.027974 0.023684 0.279407 0.381700 -0.259909 0.510180 -0.228995 -0.395691 -0.832184 0.255267 -0.260400 -0.268757 -0.062165 -0.253550 -0.439866 -0.067009 -0.456026 0.198046 0.231919 0.231068 0.320772 0.270934 0.269039 0.254205 0.270355 0.00000 1.29263482e+00 -6.47131156e-01 -1.45503857e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.2855 -1.6448 -0.3698 3.6928 -122.2162 -126.7302 -129.7686 14.1819 6.9013 2.4611 4.0221 -0.4919 -3.5302 14.1819 6.9013 2.4611 177.4469 133.3329 -22.8549 34.1513 60.5240 3.8066 33.9632 52.0498 -18.4411 5.4007 -11179.3475 -1848.3883 -398.9799 579.4608 -144.4493 548.4638 -233.8356 -257.3613 -252.0236 -2199.8841 -2021.2786 -375.6403 -34.8675 -47.3755 175.7717 0 -2252.4509808 9.687E-9 2.009E-5 2.9903463,-0.3656949,-2.6246514,10.5439095,5.130981,1.8297641 C01 [X(C12H8Cl2O1S2)] 1.2926348 -0.6471312 -0.1455039 @ 0.000008747 -0.000003685 0.000000103 0.000001916 -0.000000024 -0.000000630 -0.000054186 0.000020254 -0.000012282 0.000027459 0.000019997 0.000025674 0.000019701 -0.000028115 -0.000012035 -0.000035676 0.000013472 0.000008044 0.000049199 -0.000011872 0.000006304 0.000013591 -0.000031049 -0.000025225 0.000003293 -0.000010842 0.000060892 -0.000022990 0.000027286 0.000030780 -0.000019208 0.000010405 -0.000006346 -0.000018291 -0.000005528 0.000011261 -0.000015491 0.000011463 -0.000032190 0.000000532 -0.000004248 -0.000006880 0.000048065 -0.000007569 0.000029273 0.000024806 0.000011173 0.000020908 -0.000025303 -0.000036665 -0.000032128 0.000006413 0.000011835 -0.000015007 -0.000007288 0.000009142 -0.000018542 0.000002572 0.000003376 -0.000012027 -0.000001736 0.000006584 -0.000018704 0.000000748 -0.000001831 -0.000001969 0.000003389 -0.000006102 -0.000005457 -0.000000130 0.000001699 0.000005611 -0.000010133 0.000000845 0.000000574 295.16379999999987 AuxInfo=1/0/N:9,12,14,13,16,8,6,10,7,11,15,17,1,2,5,3,4/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1/rA:25ClClSSO1C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;s3s6;s6;s6;s5s8;s4s10;s7;s12;s11;s1s3s13;s14;s2s4s16;s8;s9;s9;s9;s12;s13;s14;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000255156 EM64L-G09RevD.01 13-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C12H8Cl2OS2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 295.16379999999987 0 1 AuxInfo=1/0/N:9,12,14,13,16,8,6,10,7,11,15,17,1,2,5,3,4/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1/rA:25ClClSSO1C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;s3s6;s6;s6;s5s8;s4s10;s7;s12;s11;s1s3s13;s14;s2s4s16;s8;s9;s9;s9;s12;s13;s14;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13105.inp" -scrdir="/scratch/" chk=000255156-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 000255156 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 35 35 32 32 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 34.9688527 31.9720718 31.9720718 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000111 0.000036 0.035932 0.009313 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.819500e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1472.6328997696 218 488 218 77 77 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 25 25 25 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 0 295.16379999999987 AuxInfo=1/0/N:9,12,14,13,16,8,6,10,7,11,15,17,1,2,5,3,4/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1/rA:25ClClSSO1C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;s3s6;s6;s6;s5s8;s4s10;s7;s12;s11;s1s3s13;s14;s2s4s16;s8;s9;s9;s9;s12;s13;s14;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 12.022051 0.000000 3.099654 9.146211 0.000000 10.132707 3.101306 7.058863 0.000000 8.624193 6.029307 5.588495 2.940755 0.000000 5.709846 8.122165 2.890465 5.373150 3.059919 0.000000 4.307754 9.195627 1.832605 6.639300 4.512284 1.461464 0.000000 6.246695 6.781228 3.167709 4.168096 2.450893 1.384648 2.473901 0.000000 6.784611 8.769487 4.256910 5.783235 2.968802 1.519636 2.523814 2.560498 0.000000 7.708759 5.664007 4.616319 2.807261 1.283975 2.567470 3.883074 1.476180 3.128506 0.000000 8.315214 4.282379 5.248700 1.819148 2.377491 3.839799 4.967241 2.512284 4.594658 1.479844 0.000000 4.070687 10.565531 2.653395 7.925885 5.565091 2.570912 1.398346 3.799299 2.993501 5.129248 6.310952 0.000000 2.838131 11.469917 2.664067 9.018235 6.860358 3.804875 2.393974 4.850763 4.420104 6.276552 7.308541 1.435088 0.000000 7.984720 4.064702 5.082447 2.663182 3.726652 4.476853 5.297437 3.097083 5.536529 2.635422 1.397523 6.694311 7.469362 0.000000 1.782870 10.937743 1.796368 8.759535 6.985917 3.994420 2.557228 4.699215 5.005638 6.175340 6.969384 2.340851 1.384121 6.875789 0.000000 9.217551 2.832146 6.423615 2.674530 4.721866 5.891470 6.730110 4.507332 6.875611 3.833416 2.381109 8.127558 8.875465 1.434532 8.219652 0.000000 10.322333 1.783900 7.395970 1.794215 4.501654 6.360657 7.412442 5.007937 7.087058 3.959941 2.528999 8.784745 9.688395 2.337643 9.181559 1.387611 0.000000 5.711423 6.646591 2.632579 4.426851 3.368663 2.127277 2.653031 1.097501 3.532826 2.178654 2.616658 4.051157 4.826918 2.658406 4.363493 4.085080 4.868453 0.000000 6.837849 9.453303 4.567565 6.473088 3.671035 2.169918 2.810815 3.276432 1.106472 3.878253 5.316478 2.950798 4.337735 6.233713 5.077119 7.570100 7.784321 4.168861 0.000000 6.820135 9.471394 4.555591 6.494737 3.693746 2.170404 2.799684 3.286267 1.106152 3.895218 5.331680 2.933962 4.319355 6.242361 5.060145 7.580563 7.800570 4.177012 1.783675 0.000000 7.759363 8.108580 5.049560 5.041257 2.112430 2.161393 3.453572 2.669543 1.098084 2.667816 4.131930 4.077982 5.495585 5.271364 5.994957 6.500424 6.509097 3.757971 1.794247 1.796163 0.000000 5.026717 11.011993 3.710559 8.209124 5.597517 2.890409 2.185623 4.255076 2.721290 5.409771 6.729686 1.091873 2.220920 7.300370 3.365642 8.730731 9.250797 4.735661 2.486370 2.470062 3.805451 0.000000 3.099127 12.552114 3.716289 10.059590 7.798431 4.772392 3.420309 5.893149 5.181395 7.293592 8.371441 2.238858 1.091082 8.558957 2.184765 9.966332 10.769554 5.913159 4.978976 4.959695 6.277632 2.634869 0.000000 7.005942 5.018542 4.225952 3.721574 4.248988 4.207502 4.748246 2.922152 5.480429 3.006910 2.197209 6.136467 6.747078 1.092380 6.018396 2.217866 3.362782 2.135434 6.142710 6.145067 5.433613 6.867033 7.836491 0.000000 9.394772 3.090419 6.806109 3.726120 5.777951 6.680145 7.364047 5.313455 7.776570 4.819311 3.410852 8.757957 9.371417 2.240055 8.580406 1.091316 2.190736 4.720108 8.456742 8.464226 7.481633 9.447338 10.458915 2.632509 0.000000 C12H8Cl2OS2 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 0 295.16379999999987 AuxInfo=1/0/N:9,12,14,13,16,8,6,10,7,11,15,17,1,2,5,3,4/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1/rA:25ClClSSO1C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;s3s6;s6;s6;s5s8;s4s10;s7;s12;s11;s1s3s13;s14;s2s4s16;s8;s9;s9;s9;s12;s13;s14;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.7213706 0.1050171 0.0917251 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= 9045 NPrTT= 43742 LenC2= 7199 LenP2D= 22103. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 1.19D-03 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 197 197 197 197 197 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -2252.00885462502 -2250.60810088505 1.400753739965 -2251.78923270876 -1.181131823712 -2252.34625951615 -0.557026807386 -2252.39193431465 -0.045674798503 -2252.44319253662 -0.051258221965 -2252.44897747715 -0.005784940533 -2252.45050325734 -0.001525780189 -2252.45071771792 -0.000214460581 -2252.45074204249 -0.000024324568 -2252.45074775424 -0.000005711755 -2252.45095126127 -0.000203507028 -2252.45094869139 0.000002569886 -2252.45095172702 -0.000003035634 -2252.45095164005 0.000000086968 -2252.45095176266 -0.000000122607 -2252.45095176800 -0.000000005344 -2252.45095176828 -0.000000000282 -2252.45095176832 -0.000000000037 -2252.45095176834 -0.000000000017 -2252.45095177 20 2.245181896405e+03 -8.270552558951e+03 2.300286811009e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=290340016. IVT= 164140 IEndB= 164140 NGot= 939524096 MDV= 654435701 LenX= 654435701 LenY= 654387736 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= 23871 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 939523624 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=290183673. 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 1.39D-14 1.28D-09 XBig12= 1.67D+03 3.59D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 1.39D-14 1.28D-09 XBig12= 3.60D+02 3.74D+00. 75 vectors produced by pass 2 Test12= 1.39D-14 1.28D-09 XBig12= 1.55D+00 2.13D-01. 75 vectors produced by pass 3 Test12= 1.39D-14 1.28D-09 XBig12= 2.87D-03 8.07D-03. 71 vectors produced by pass 4 Test12= 1.39D-14 1.28D-09 XBig12= 1.74D-06 1.64D-04. 22 vectors produced by pass 5 Test12= 1.39D-14 1.28D-09 XBig12= 1.67D-10 1.25D-06. 2 vectors produced by pass 6 Test12= 1.39D-14 1.28D-09 XBig12= 1.00D-14 1.37D-08. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 395 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 230.34 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 414.423 -9.567 206.556 -0.011 -0.221 70.041 811.239 -7.418 502.418 -0.106 -0.842 104.537 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1410.200S 2018-02-13T15:52:19.000+01:00 -100.74120 -100.73449 -88.14653 -88.14067 -18.75163 -10.00573 -9.99963 -9.99920 -9.96555 -9.96011 -9.95606 -9.94232 -9.94197 -9.94114 -9.93770 -9.92557 -9.89749 -9.21993 -9.21324 -7.74794 -7.74141 -7.04621 -7.03947 -7.03160 -7.03132 -7.02499 -7.02460 -5.77019 -5.76528 -5.76349 -5.75893 -5.75860 -5.75277 -0.94442 -0.85272 -0.84595 -0.80477 -0.79407 -0.75798 -0.70507 -0.70031 -0.69764 -0.66373 -0.64462 -0.59506 -0.55731 -0.52301 -0.51486 -0.50557 -0.49274 -0.46659 -0.45900 -0.42559 -0.41051 -0.39767 -0.39759 -0.39264 -0.38317 -0.38240 -0.37726 -0.37274 -0.36517 -0.35778 -0.35080 -0.33787 -0.32866 -0.32259 -0.31984 -0.30270 -0.29840 -0.29142 -0.26786 -0.25482 -0.24910 -0.22456 -0.21234 -0.20904 -0.12812 -0.08550 -0.04894 -0.04107 -0.03868 -0.03197 -0.01763 -0.01419 0.01604 0.03542 0.05093 0.05803 0.08499 0.10258 0.10689 0.11681 0.13399 0.14426 0.15408 0.15516 0.17029 0.18394 0.18920 0.20293 0.21745 0.23107 0.23349 0.24316 0.25612 0.26327 0.26937 0.27239 0.28302 0.29160 0.29786 0.30072 0.31289 0.31848 0.32871 0.33902 0.34764 0.35094 0.36384 0.36459 0.36691 0.37689 0.38204 0.38456 0.38910 0.39563 0.40959 0.41736 0.41929 0.43434 0.44269 0.45568 0.45652 0.48135 0.48696 0.49129 0.50775 0.51889 0.53630 0.53697 0.55840 0.56636 0.58547 0.59053 0.60556 0.61460 0.62176 0.63584 0.64639 0.66246 0.66886 0.69335 0.70075 0.72054 0.72989 0.75984 0.76728 0.79405 0.82393 0.83132 0.84843 0.87786 0.90597 0.91289 0.91969 0.93138 0.94991 0.98459 1.01801 1.05152 1.06221 1.06681 1.08069 1.10443 1.12372 1.13871 1.16560 1.23339 1.25230 1.30661 1.31674 1.37108 1.43886 1.67625 5.06569 5.07146 5.10013 5.10535 5.21792 5.24711 5.84134 5.84772 5.85970 5.86664 5.86780 5.87446 7.44807 7.49453 8.81334 8.82404 22.27242 22.38620 22.41786 22.46063 22.52129 22.55042 22.61573 22.63205 22.65859 22.70749 22.71939 22.77221 41.54848 191.71950 191.77240 217.71869 217.73243 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 Cl Cl S S O C C C C C C C C C C C C H H H H H H H H 0.028012 0.023684 0.279297 0.381715 -0.259948 0.510184 -0.228793 -0.395858 -0.832180 0.255407 -0.260467 -0.268851 -0.062212 -0.253616 -0.439878 -0.066988 -0.455951 0.198104 0.231918 0.231077 0.320771 0.270957 0.269047 0.254231 0.270338 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 Cl Cl S S O C C C C C C C C C C C C 0.028012 0.023684 0.279297 0.381715 -0.259948 0.510184 -0.228793 -0.197754 -0.048414 0.255407 -0.260467 0.002106 0.206835 0.000615 -0.439878 0.203350 -0.455951 0.00000 -1.34861351e+00 -5.40217753e-01 2.72652660e-03 4.14423433e+02 -9.56729719e+00 2.06556437e+02 -1.12927996e-02 -2.21056765e-01 7.00408566e+01 -8.9036 -5.0139 -0.7598 -0.0031 -0.0029 -0.0020 21.1537 30.4990 41.3241 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 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 21.1477 30.4749 41.3233 53.7423 77.5466 105.9386 114.0788 137.7090 148.5539 183.2158 229.6017 248.1972 260.9368 275.4023 284.0365 311.8321 383.1685 415.0156 428.4137 431.4892 458.3444 505.8542 527.6835 550.3096 582.3884 584.1106 638.7492 639.5581 677.1738 695.2131 707.9373 799.8259 803.7178 809.7485 874.1104 881.0363 896.7766 898.8061 943.9821 955.7202 1003.7931 1042.5737 1046.9008 1086.9717 1088.9780 1196.6536 1205.2064 1227.2335 1269.6088 1309.2150 1324.0508 1386.9314 1394.0843 1447.3518 1456.0666 1472.5747 1494.7386 1507.6696 1535.1108 1541.3932 1603.2079 2979.9752 3057.5107 3116.4438 3124.4326 3176.8205 3184.6756 3201.2711 3205.5120 6.3948 7.1159 13.3350 5.1987 6.0517 15.1575 13.3705 1.0990 4.9544 13.6016 9.5655 7.2145 9.5040 6.9954 6.0038 5.5344 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