Gaussian 09 GINC-KIMIK2123 CBGUSER 000087826 EM64L-G09RevD.01 16-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 217.6310999999999 0 1 AuxInfo=1/0/N:5,6,14,12,7,11,13,8,9,10,1,4,3,2/CRV:3.3,4.3,6.3,7.3,8.3,9.3,10.3,13.1/rA:24ClSO1NCCCC3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s5;s2s5;s4;s2s8;s3s4s6;s8;s9;s1s11;s12s13;s5;s5;s6;s6;s7;s7;s4;s11;s12;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16407.inp" -scrdir="/scratch/" chk=000087826.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000087826 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 35 32 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 2 3 4 4 4 5 5 5 5 6 6 6 7 7 8 8 9 11 11 12 12 13 14 13 7 9 10 8 10 21 6 7 15 16 10 17 18 19 20 9 11 12 13 22 14 23 14 24 1.7211 1.8135 1.7946 1.2343 1.4111 1.3792 1.0173 1.5223 1.5246 1.0971 1.0976 1.5203 1.0987 1.0943 1.0953 1.0954 1.407 1.4029 1.4049 1.3941 1.089 1.3949 1.0882 1.3905 1.0869 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 8 8 10 6 6 6 7 7 15 5 5 5 10 10 17 2 2 2 5 5 19 4 4 9 2 2 8 3 3 4 8 8 13 9 9 14 1 1 11 12 12 13 2 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 9 10 21 21 7 15 16 15 16 16 10 17 18 17 18 18 5 19 20 19 20 20 9 11 11 8 12 12 4 6 6 13 22 22 14 23 23 11 14 14 13 24 24 99.8337 128.2556 115.747 115.7707 113.6477 110.9575 108.0248 110.3742 107.1981 106.2684 113.4194 108.3042 112.1003 105.2433 112.0708 105.0307 111.9862 107.239 110.586 108.7447 111.1804 106.8737 124.1804 116.3163 119.4228 123.363 116.687 119.1202 121.6296 120.0117 118.1388 120.6794 119.6721 119.6111 120.7623 120.8117 118.3912 120.0494 120.0461 119.9045 119.9221 119.1711 120.8773 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 9 9 9 7 7 10 10 21 21 8 8 21 21 7 7 7 15 15 15 16 16 16 6 6 6 15 15 15 16 16 16 5 5 17 17 18 18 4 4 11 11 4 4 9 9 2 2 8 8 8 8 22 22 9 9 23 23 1 1 11 11 2 2 2 2 2 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 7 7 7 9 9 8 8 8 8 10 10 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 5 19 20 8 12 9 11 9 11 3 6 3 6 10 17 18 10 17 18 10 17 18 2 19 20 2 19 20 2 19 20 3 4 3 4 3 4 2 12 2 12 13 22 13 22 14 23 14 23 1 14 1 14 13 24 13 24 12 24 12 24 -87.5691 153.2127 37.0326 94.3695 -96.1744 -44.2334 139.0589 141.517 -35.1907 165.7282 -19.661 -20.0234 154.5874 -90.6757 152.8962 37.4829 34.4031 -82.025 162.5617 150.5131 34.085 -81.3283 65.4597 -176.2125 -58.8112 -59.9306 58.3972 175.7985 -175.2566 -56.9289 60.4725 -76.9994 108.2995 41.2149 -133.4863 154.8268 -19.8743 -11.9918 178.7948 164.62 -4.5934 -178.3462 -0.5821 4.7805 -177.4554 -168.537 9.2823 1.3875 179.2068 178.3677 -1.6638 0.6022 -179.4292 1.7361 179.7794 -176.135 1.9083 178.3611 0.3518 -1.6075 -179.6168 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 139 144 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 24 24 24 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= 6328 NPrTT= 31198 LenC2= 5766 LenP2D= 19170. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 5.59D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 139 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00585 0.00645 0.00901 0.01338 0.01708 0.01926 0.01950 0.02089 0.02115 0.02119 0.02178 0.02183 0.02197 0.03075 0.03400 0.04275 0.04679 0.05034 0.05244 0.05613 0.06792 0.08267 0.08615 0.09457 0.10959 0.12131 0.12746 0.14208 0.15096 0.15962 0.15996 0.16007 0.16592 0.19286 0.21429 0.22545 0.23434 0.24004 0.24500 0.24953 0.25013 0.25028 0.26544 0.29193 0.29619 0.30296 0.30895 0.33862 0.34032 0.34064 0.34241 0.34264 0.34544 0.34985 0.35064 0.35351 0.40654 0.41165 0.41617 0.44684 0.44799 0.45824 0.47016 0.47191 0.50159 0.91040 RFO step: Lambda=-6.22442099D-07. 1 2 3 0.00156428 0.00000176 0.00000000 0.00000369 0.00000340 0.00000340 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 3.44472 3.61444 3.48260 2.39041 2.69192 2.65291 1.93785 2.93249 2.89697 2.08868 2.09604 2.89368 2.08838 2.08772 2.08578 2.08551 2.69908 2.68525 2.67582 2.65322 2.06725 2.66849 2.06791 2.66094 2.06564 1.77918 2.23003 2.05728 1.98725 1.98340 1.90106 1.89897 1.93199 1.87837 1.86610 1.98004 1.89278 1.92598 1.82559 1.95218 1.88114 1.98734 1.80805 1.85922 1.94698 1.95642 1.89720 2.13268 2.06427 2.08574 2.13213 2.06504 2.07991 2.09286 2.12301 2.06269 2.08653 2.08704 2.10940 2.12277 2.07199 2.08790 2.07344 2.07893 2.13072 2.06029 2.11233 2.11045 -1.47489 2.69031 0.69065 1.59665 -1.66446 -0.86290 2.31271 2.12845 -0.97912 2.89030 -0.35280 -0.10610 2.93397 -1.50448 2.75863 0.70184 0.65812 -1.36195 2.86444 2.68644 0.66637 -1.39043 1.00831 3.04710 -1.10384 -1.13742 0.90137 3.03362 3.11222 -1.13218 1.00007 -1.27728 1.96768 0.78214 -2.25609 2.81350 -0.22473 -0.11203 -3.13312 2.99514 -0.02595 3.11531 -0.04872 0.00679 3.12595 -3.00321 0.10320 0.02252 3.12893 -3.13912 0.01699 0.02521 -3.10187 0.00046 3.12568 -3.10563 0.01959 3.13556 0.01033 -0.02058 3.13737 -0.00026 -0.00012 0.00008 0.00026 0.00018 -0.00002 0.00002 -0.00001 0.00012 0.00003 -0.00001 0.00008 0.00002 0.00001 0.00002 0.00003 0.00003 -0.00004 0.00003 0.00008 0.00001 -0.00004 0.00002 0.00012 0.00002 -0.00005 -0.00002 -0.00001 0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00000 0.00002 0.00001 -0.00001 -0.00002 -0.00002 0.00002 0.00003 0.00001 0.00001 -0.00002 -0.00002 0.00000 -0.00001 -0.00003 0.00004 0.00002 0.00003 -0.00005 0.00000 0.00002 -0.00003 0.00004 -0.00003 -0.00001 0.00003 -0.00002 -0.00001 0.00005 0.00005 -0.00010 0.00004 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 0.00002 0.00000 -0.00003 -0.00002 -0.00003 -0.00002 0.00004 0.00002 0.00004 0.00003 0.00002 0.00002 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00002 0.00000 0.00002 -0.00002 0.00002 0.00003 0.00000 0.00001 0.00002 -0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00002 0.00002 0.00001 0.00002 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00113 -0.00059 -0.00018 -0.00013 0.00066 -0.00036 -0.00001 -0.00006 0.00004 0.00011 0.00005 0.00031 0.00001 0.00007 0.00002 0.00006 -0.00017 -0.00014 0.00005 0.00022 0.00004 0.00001 0.00000 0.00011 0.00008 -0.00064 -0.00032 -0.00050 0.00056 0.00019 -0.00006 0.00032 -0.00017 -0.00016 -0.00012 -0.00033 -0.00001 0.00035 -0.00004 0.00014 -0.00012 0.00000 0.00089 0.00002 -0.00051 -0.00015 -0.00018 -0.00006 -0.00022 0.00029 0.00016 0.00025 -0.00028 0.00040 -0.00028 -0.00019 0.00018 -0.00018 -0.00001 0.00001 0.00019 -0.00019 0.00029 0.00028 -0.00057 0.00037 -0.00036 -0.00001 -0.00064 -0.00062 -0.00081 -0.00045 0.00082 -0.00095 -0.00121 -0.00322 -0.00347 -0.00028 -0.00030 0.00199 0.00198 0.00028 0.00053 0.00049 0.00014 0.00040 0.00035 0.00014 0.00040 0.00035 0.00074 0.00154 0.00082 0.00082 0.00161 0.00090 0.00114 0.00194 0.00122 -0.00020 -0.00023 -0.00042 -0.00045 -0.00052 -0.00055 0.00120 -0.00012 0.00144 0.00012 0.00024 0.00025 0.00000 0.00002 -0.00139 -0.00095 -0.00012 0.00031 -0.00031 -0.00013 -0.00033 -0.00015 0.00000 0.00040 -0.00045 -0.00005 0.00032 -0.00008 0.00013 -0.00026 -0.00037 -0.00025 0.00028 0.00034 0.00024 0.00005 0.00005 -0.00004 0.00045 -0.00003 -0.00005 0.00019 0.00004 -0.00008 0.00003 0.00004 0.00008 -0.00010 0.00000 0.00007 -0.00002 -0.00010 0.00005 0.00015 0.00000 -0.00040 -0.00009 0.00010 -0.00006 -0.00004 -0.00022 -0.00011 0.00005 0.00026 0.00007 0.00002 0.00024 -0.00036 -0.00002 -0.00022 0.00042 0.00017 -0.00018 0.00011 0.00021 -0.00018 -0.00015 -0.00006 0.00000 0.00004 -0.00011 0.00007 -0.00005 -0.00018 0.00013 0.00008 0.00006 -0.00012 0.00007 0.00002 -0.00011 0.00007 0.00009 0.00007 -0.00015 0.00009 0.00005 -0.00014 -0.00034 -0.00057 -0.00037 -0.00027 -0.00111 -0.00161 -0.00099 -0.00210 -0.00149 0.00103 0.00137 0.00149 0.00183 0.00003 -0.00011 -0.00055 -0.00010 -0.00024 -0.00069 -0.00020 -0.00034 -0.00078 0.00045 0.00049 0.00032 0.00074 0.00077 0.00060 0.00048 0.00051 0.00034 -0.00054 -0.00086 -0.00025 -0.00057 0.00013 -0.00020 0.00073 0.00157 0.00010 0.00094 -0.00145 -0.00087 -0.00084 -0.00027 0.00035 -0.00037 -0.00047 -0.00119 0.00109 0.00026 0.00051 -0.00032 -0.00011 -0.00065 0.00062 0.00008 -0.00061 -0.00007 0.00022 0.00076 -0.00150 -0.00084 0.00011 0.00021 0.00090 -0.00031 0.00004 -0.00010 0.00049 0.00008 0.00000 0.00050 0.00005 0.00000 0.00005 0.00010 -0.00009 -0.00024 0.00004 0.00029 0.00002 -0.00009 0.00005 0.00026 0.00008 -0.00103 -0.00042 -0.00040 0.00050 0.00014 -0.00028 0.00021 -0.00012 0.00009 -0.00004 -0.00032 0.00023 -0.00001 -0.00006 -0.00008 0.00030 0.00018 0.00072 0.00013 -0.00030 -0.00033 -0.00033 -0.00013 -0.00022 0.00033 0.00005 0.00032 -0.00033 0.00024 -0.00013 -0.00008 0.00024 -0.00029 0.00006 0.00003 0.00008 -0.00012 0.00037 0.00035 -0.00071 0.00046 -0.00032 -0.00014 -0.00098 -0.00119 -0.00119 -0.00072 -0.00029 -0.00256 -0.00220 -0.00533 -0.00496 0.00075 0.00107 0.00348 0.00381 0.00031 0.00042 -0.00007 0.00004 0.00015 -0.00033 -0.00005 0.00006 -0.00042 0.00120 0.00203 0.00114 0.00156 0.00238 0.00150 0.00162 0.00245 0.00156 -0.00074 -0.00109 -0.00067 -0.00102 -0.00039 -0.00074 0.00192 0.00145 0.00154 0.00106 -0.00121 -0.00062 -0.00084 -0.00025 -0.00103 -0.00133 -0.00059 -0.00088 0.00077 0.00013 0.00018 -0.00047 -0.00011 -0.00026 0.00018 0.00004 -0.00030 -0.00015 0.00035 0.00050 3.44323 3.61361 3.48271 2.39061 2.69282 2.65261 1.93789 2.93238 2.89746 2.08877 2.09604 2.89418 2.08843 2.08771 2.08583 2.08561 2.69899 2.68501 2.67586 2.65351 2.06727 2.66840 2.06796 2.66120 2.06572 1.77815 2.22961 2.05688 1.98775 1.98354 1.90078 1.89918 1.93187 1.87847 1.86605 1.97972 1.89301 1.92597 1.82553 1.95210 1.88143 1.98752 1.80877 1.85935 1.94669 1.95609 1.89686 2.13256 2.06405 2.08607 2.13219 2.06536 2.07958 2.09310 2.12288 2.06261 2.08677 2.08675 2.10946 2.12280 2.07207 2.08778 2.07381 2.07928 2.13001 2.06074 2.11201 2.11031 -1.47587 2.68911 0.68946 1.59594 -1.66475 -0.86546 2.31051 2.12312 -0.98409 2.89105 -0.35173 -0.10262 2.93778 -1.50418 2.75905 0.70177 0.65816 -1.36180 2.86411 2.68639 0.66643 -1.39085 1.00951 3.04913 -1.10269 -1.13586 0.90376 3.03512 3.11383 -1.12973 1.00163 -1.27801 1.96659 0.78148 -2.25711 2.81310 -0.22548 -0.11011 -3.13167 2.99668 -0.02488 3.11410 -0.04934 0.00595 3.12569 -3.00424 0.10187 0.02193 3.12805 -3.13834 0.01711 0.02539 -3.10234 0.00035 3.12542 -3.10545 0.01962 3.13527 0.01018 -0.02023 3.13786 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000260 0.000048 0.006883 0.001565 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.079693e-06 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 1 2 2 3 4 4 4 5 5 5 5 6 6 6 7 7 8 8 9 11 11 12 12 13 14 13 7 9 10 8 10 21 6 7 15 16 10 17 18 19 20 9 11 12 13 22 14 23 14 24 1.8229 1.9127 1.8429 1.2649 1.4245 1.4039 1.0255 1.5518 1.533 1.1053 1.1092 1.5313 1.1051 1.1048 1.1037 1.1036 1.4283 1.421 1.416 1.404 1.0939 1.4121 1.0943 1.4081 1.0931 -DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 7 8 8 10 6 6 6 7 7 15 5 5 5 10 10 17 2 2 2 5 5 19 4 4 9 2 2 8 3 3 4 8 8 13 9 9 14 1 1 11 12 12 13 2 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 9 10 21 21 7 15 16 15 16 16 10 17 18 17 18 18 5 19 20 19 20 20 9 11 11 8 12 12 4 6 6 13 22 22 14 23 23 11 14 14 13 24 24 101.9396 127.7713 117.8734 113.8612 113.6405 108.9228 108.8029 110.6947 107.6227 106.9194 113.4481 108.4483 110.3508 104.5989 111.8516 107.7811 113.8663 103.5937 106.5254 111.554 112.0946 108.7014 122.1938 118.2738 119.504 122.1622 118.318 119.1703 119.9118 121.6396 118.1835 119.5491 119.5787 120.8595 121.6255 118.7161 119.6279 118.7994 119.1139 122.0815 118.0457 121.0274 120.9201 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 9 9 9 7 7 10 10 21 21 8 8 21 21 7 7 7 15 15 15 16 16 16 6 6 6 15 15 15 16 16 16 5 5 17 17 18 18 4 4 11 11 4 4 9 9 2 2 8 8 8 8 22 22 9 9 23 23 1 1 11 2 2 2 2 2 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 7 7 7 9 9 8 8 8 8 10 10 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 5 19 20 8 12 9 11 9 11 3 6 3 6 10 17 18 10 17 18 10 17 18 2 19 20 2 19 20 2 19 20 3 4 3 4 3 4 2 12 2 12 13 22 13 22 14 23 14 23 1 14 1 14 13 24 13 24 12 24 12 -84.505 154.1432 39.5714 91.4815 -95.3666 -49.4405 132.5086 121.9514 -56.0996 165.6023 -20.2142 -6.0792 168.1044 -86.2005 158.0579 40.2122 37.7077 -78.0338 164.1205 153.9215 38.18 -79.6657 57.772 174.5861 -63.2451 -65.1692 51.6449 173.8137 178.3168 -64.869 57.2997 -73.1826 112.7396 44.8135 -129.2643 161.2015 -12.8763 -6.4188 -179.5143 171.6089 -1.4866 178.4941 -2.7917 0.3892 179.1035 -172.0712 5.9128 1.2905 179.2746 -179.8582 0.9733 1.4444 -177.724 0.0266 179.0883 -177.9395 1.1222 179.6546 0.5919 -1.1794 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 217.6310999999999 AuxInfo=1/0/N:5,6,14,12,7,11,13,8,9,10,1,4,3,2/CRV:3.3,4.3,6.3,7.3,8.3,9.3,10.3,13.1/rA:24ClSO1NCCCC3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s5;s2s5;s4;s2s8;s3s4s6;s8;s9;s1s11;s12s13;s5;s5;s6;s6;s7;s7;s4;s11;s12;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.295796 0.000000 7.304782 4.161869 0.000000 5.086263 3.215815 2.282801 0.000000 7.523000 2.771914 3.153476 3.493151 0.000000 6.579359 3.277792 2.389984 2.488201 1.522286 0.000000 7.067292 1.813549 4.228022 3.835065 1.524564 2.550190 0.000000 4.012434 2.824495 3.605627 1.411073 3.816035 3.007884 3.630119 0.000000 4.528341 1.794630 4.293727 2.490324 3.486223 3.228870 2.760684 1.407036 0.000000 6.288911 3.316267 1.234316 1.379180 2.543296 1.520296 3.382225 2.510624 3.171336 0.000000 2.703462 4.096008 4.640181 2.390463 5.107153 4.125592 4.894561 1.402862 2.426336 3.625747 0.000000 3.996635 2.731120 5.676423 3.748061 4.581888 4.402068 3.568338 2.424320 1.404874 4.521762 2.781602 0.000000 1.721064 4.579714 5.938277 3.684509 5.902008 5.091864 5.384696 2.430533 2.807355 4.848248 1.394147 2.411321 0.000000 2.700382 4.040672 6.370781 4.211638 5.676728 5.199542 4.830983 2.803399 2.433973 5.208263 2.410422 1.394939 1.390508 0.000000 8.193608 2.972772 2.855314 3.711937 1.097143 2.171597 2.166263 4.283772 4.020606 2.642435 5.643717 5.228712 6.550661 6.372804 0.000000 8.246320 3.719225 3.908717 4.449119 1.097559 2.134473 2.125663 4.745319 4.392175 3.413535 5.953611 5.343090 6.677738 6.406777 1.755856 0.000000 7.264941 4.346607 2.539607 3.229061 2.138944 1.098709 3.431732 3.924926 4.293307 2.096854 4.891721 5.422189 5.902402 6.121754 2.635872 2.290142 0.000000 5.792464 3.403636 3.260298 2.618030 2.183669 1.094327 2.685292 2.672317 2.868581 2.181542 3.576976 3.807047 4.363999 4.450990 3.077692 2.639616 1.740212 0.000000 8.031394 2.380335 4.991803 4.837735 2.144107 3.477435 1.095297 4.658282 3.674223 4.304992 5.928615 4.325417 6.344386 5.655846 2.473146 2.415149 4.228508 3.709637 0.000000 6.625897 2.426110 4.866158 4.155643 2.175110 2.813962 1.095442 3.675550 2.749434 3.862304 4.741249 3.214795 5.020415 4.366382 3.081774 2.475178 3.633684 2.520780 1.759604 0.000000 5.128739 4.050662 2.495893 1.017314 4.414519 3.361400 4.820515 2.067177 3.294283 2.038893 2.581236 4.448268 3.953438 4.712210 4.503082 5.360436 3.933409 3.530288 5.793502 5.169864 0.000000 2.846350 4.966653 4.649323 2.587246 5.687807 4.512942 5.710716 2.160219 3.412899 3.814261 1.089016 3.870603 2.151736 3.394830 6.156196 6.514048 5.105676 4.048472 6.771409 5.611689 2.400447 0.000000 4.837753 2.854818 6.397973 4.653979 4.863009 4.991800 3.589370 3.418866 2.173511 5.272349 3.868710 1.088244 3.385625 2.138632 5.496309 5.533391 6.022214 4.444161 4.105254 3.184564 5.404922 4.957540 0.000000 2.864722 4.867614 7.448394 5.298502 6.570115 6.177056 5.600031 3.890208 3.411243 6.276269 3.401928 2.146012 2.160154 1.086942 7.302942 7.231290 7.083509 5.374053 6.326132 5.030168 5.781429 4.300291 2.442405 0.000000 1.0217105 0.3392304 0.2802210 -9.97758 -9.97641 -9.94863 -9.93149 -9.93007 -9.92751 -9.92624 -9.90715 -9.90705 -9.20254 -7.69047 -7.02791 -7.01446 -7.01376 -5.71381 -5.70870 -5.69877 -0.97198 -0.88231 -0.84359 -0.79324 -0.76324 -0.71544 -0.70838 -0.67397 -0.63013 -0.59138 -0.57285 -0.55799 -0.51576 -0.49759 -0.46318 -0.45480 -0.44104 -0.42590 -0.41897 -0.41003 -0.38965 -0.38772 -0.37885 -0.36210 -0.35434 -0.34926 -0.32854 -0.32465 -0.31469 -0.30873 -0.28710 -0.28612 -0.27471 -0.23546 -0.21669 -0.20823 -0.20325 -0.06848 -0.06659 -0.02042 0.00703 0.02209 0.03941 0.06133 0.08305 0.10088 0.10529 0.10917 0.11520 0.12993 0.13368 0.13654 0.15662 0.16670 0.17161 0.18010 0.19890 0.20440 0.21594 0.22933 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-0.52192 -0.54827 0.07325 -0.11424 0.15626 0.02292 -1.24339 0.39534 -0.39410 -0.41597 -0.70883 -0.30427 0.26710 -2.45207 0.74040 -0.11767 1.12797 0.22277 -0.27015 -0.47598 0.77987 -0.64806 -0.08533 0.79090 0.34126 -0.33132 -0.23461 0.50107 0.47291 -0.10974 0.24638 0.46872 0.77319 1.05413 0.05294 -1.58411 -2.73318 1.05752 -0.02259 -0.30196 -0.26061 -0.24926 0.36917 -1.16948 0.28233 0.64702 0.06944 0.16513 -0.29933 -0.17808 0.44591 0.35167 0.53324 -1.07684 0.55697 -0.61896 -0.10552 -0.45685 -1.71107 -0.82029 0.35773 -0.00391 -0.61829 -0.08032 0.66056 0.85339 -3.24688 1.50265 -0.14149 -0.71130 2.56053 -1.25886 0.05225 -0.08552 -0.01431 0.12328 -0.00489 -0.09997 0.01188 -0.03659 -0.27189 -0.07322 0.00609 -0.13640 -0.04726 -0.12212 0.01435 0.02878 0.04422 0.02760 0.05456 -0.04440 -0.00077 -0.00820 -0.05612 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 0.74381 1.22404 0.97438 1.00987 1.08894 0.92229 1.78727 1.80016 1.80149 0.22797 0.22704 0.22756 0.73337 0.89613 0.90595 0.60650 0.87494 0.94107 0.74101 1.22739 0.97743 1.00761 1.07069 0.86427 1.79465 1.80700 1.79559 0.21130 0.20929 0.21162 0.65478 0.81402 0.66118 0.40660 0.74985 0.50790 1.13246 0.85923 0.97240 0.83883 1.14907 1.07914 1.17218 0.30974 0.32580 0.37442 1.15909 0.83109 0.82385 0.72623 0.98895 1.01844 1.13748 0.08505 0.24649 0.39679 1.17427 0.81421 0.72869 0.58186 0.88759 0.85214 0.93443 0.12484 0.05063 0.21319 1.17421 0.81419 0.72940 0.62761 0.93366 0.89321 0.87989 0.17854 0.09428 0.15668 1.17427 0.81416 0.71869 0.76551 0.90446 0.91995 0.85483 0.21299 0.19577 0.16834 1.17435 0.81396 0.76454 0.31311 0.87319 0.90432 0.81164 -0.14028 -0.20060 0.16275 1.17431 0.81395 0.73587 0.60507 0.88447 0.90734 0.82529 0.12238 0.12614 0.21633 1.17453 0.81406 0.79361 0.25181 0.83753 0.82349 0.83145 0.09042 0.14253 0.14834 1.17429 0.81400 0.74739 0.52925 0.90382 0.94241 0.80410 0.02281 0.21354 0.22861 1.17441 0.81401 0.75928 0.50861 0.90154 0.95442 0.75906 -0.11594 0.21437 0.20708 1.17437 0.81397 0.75463 0.61050 0.82988 0.94294 0.83053 -0.04338 -0.00086 0.23361 1.17433 0.81406 0.75242 0.50213 0.93722 0.91095 0.79308 0.13207 -0.01501 0.22089 0.51285 0.22670 0.51760 0.26794 0.51115 0.23953 0.51683 0.24766 0.51410 0.21055 0.51254 0.21573 0.49268 0.18287 0.51369 0.21906 0.51530 0.21820 0.51488 0.22465 1.5242 -2.0073 -2.2582 3.3840 -104.6046 -92.2137 -97.7839 7.9486 7.0807 2.4328 -6.4039 5.9870 0.4169 7.9486 7.0807 2.4328 -46.4263 15.9531 -9.1868 7.8864 -45.2330 -17.5992 -21.9868 13.6284 -6.1203 6.3103 -3555.9622 -1115.8200 -360.2793 -68.4717 91.4108 -93.3710 59.7095 67.1957 49.3753 -787.1542 -639.6758 -258.3298 -2.7935 36.4037 -48.2074 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 217.6310999999999 AuxInfo=1/0/N:5,6,14,12,7,11,13,8,9,10,1,4,3,2/CRV:3.3,4.3,6.3,7.3,8.3,9.3,10.3,13.1/rA:24ClSO1NCCCC3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s5;s2s5;s4;s2s8;s3s4s6;s8;s9;s1s11;s12s13;s5;s5;s6;s6;s7;s7;s4;s11;s12;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.471562 0.000000 7.462351 4.097560 0.000000 5.222231 3.191742 2.311275 0.000000 7.659724 2.895030 3.195084 3.581361 0.000000 6.635013 3.317864 2.444802 2.519166 1.551805 0.000000 7.266467 1.912681 4.204774 3.893529 1.533011 2.581881 0.000000 4.114252 2.870313 3.648762 1.424505 3.930335 3.038893 3.751561 0.000000 4.639739 1.842913 4.323145 2.497448 3.636599 3.300936 2.917729 1.428291 0.000000 6.412329 3.273963 1.264949 1.403861 2.577591 1.531269 3.374856 2.539656 3.197228 0.000000 2.785687 4.177012 4.709664 2.442545 5.180348 4.107660 5.006687 1.420972 2.461348 3.663460 0.000000 4.100536 2.806615 5.720868 3.773883 4.720296 4.470503 3.736550 2.452861 1.415984 4.558984 2.818442 0.000000 1.822869 4.650624 6.004894 3.728696 5.972772 5.086846 5.499880 2.440958 2.816901 4.885808 1.404026 2.417976 0.000000 2.793450 4.138465 6.457144 4.276810 5.804896 5.261838 4.996771 2.853087 2.469009 5.277049 2.460519 1.412105 1.408110 0.000000 8.390021 3.144202 2.847642 3.813775 1.105283 2.177659 2.183883 4.434789 4.210902 2.662858 5.768842 5.415230 6.676359 6.554697 0.000000 8.309799 3.854517 4.006076 4.538244 1.109179 2.178974 2.147085 4.834956 4.524547 3.474077 5.977100 5.454918 6.694083 6.489575 1.779185 0.000000 7.259677 4.400091 2.605188 3.234967 2.171352 1.105122 3.483376 3.927514 4.360165 2.102174 4.822954 5.488356 5.859587 6.166449 2.616306 2.360961 0.000000 5.789323 3.394018 3.330670 2.626300 2.195685 1.104772 2.707339 2.646051 2.876504 2.196503 3.493907 3.812705 4.296032 4.450698 3.084460 2.654310 1.785357 0.000000 8.233299 2.422600 4.934437 4.865550 2.193543 3.540895 1.103749 4.755672 3.795130 4.282074 6.031623 4.477042 6.454093 5.813463 2.496059 2.534179 4.333080 3.773071 0.000000 6.790112 2.465178 4.909219 4.236589 2.200178 2.892161 1.103602 3.786277 2.868851 3.902784 4.832066 3.336511 5.104712 4.489498 3.112323 2.492277 3.746604 2.591754 1.793693 0.000000 5.431621 3.880446 2.456957 1.025465 4.449001 3.411702 4.797336 2.108715 3.247156 2.046243 2.786293 4.451629 4.118984 4.823600 4.505394 5.426476 3.988285 3.614480 5.704331 5.215790 0.000000 2.918685 5.045879 4.728070 2.653642 5.725124 4.454026 5.794718 2.179561 3.451695 3.848347 1.093941 3.912136 2.177991 3.450336 6.246587 6.492990 4.973109 3.931799 6.850306 5.679546 2.723182 0.000000 4.965344 2.895753 6.407010 4.657691 4.983125 5.051996 3.735580 3.439276 2.165977 5.282370 3.912508 1.094290 3.413353 2.172406 5.662644 5.639628 6.094612 4.449810 4.241901 3.276858 5.356777 5.006300 0.000000 2.930813 4.987573 7.542779 5.369729 6.712018 6.253096 5.788430 3.946161 3.460815 6.353928 3.449580 2.186352 2.181610 1.093090 7.500141 7.325894 7.143582 5.390535 6.515851 5.172192 5.897290 4.351420 2.516625 0.000000 0.9976867 0.3235155 0.2719556 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= 171 171 171 171 171 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 6328 NPrTT= 31198 LenC2= 5743 LenP2D= 18999. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 6.44D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 169 169 169 169 169 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -1374.02089840238 -1373.97452517863 0.046373223747 -1374.19740162202 -0.222876443388 -1374.20495963132 -0.007558009299 -1374.31320476801 -0.108245136693 -1374.31457609433 -0.001371326314 -1374.31539401493 -0.000817920603 -1374.31547589581 -0.000081880883 -1374.31547950427 -0.000003608460 -1374.31578286302 -0.000303358748 -1374.31578324121 -0.000000378183 -1374.31578318859 0.000000052611 -1374.31578336539 -0.000000176792 -1374.31578338185 -0.000000016465 -1374.31578338344 -0.000000001593 -1374.31578338358 -0.000000000136 -1374.31578338359 -0.000000000015 -1374.31578338360 -0.000000000005 -1374.31578338 18 1.370360617572e+03 -5.399659674007e+03 1.576004224400e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124200194. IVT= 113990 IEndB= 113990 NGot= 4160749568 MDV= 4039321903 LenX= 4039321903 LenY= 4039290486 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.99655852e-01 -7.89727237e-01 -8.88431284e-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 17 16 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.039146726 0.018827599 -0.008682207 0.001022725 -0.004595355 0.027032965 -0.028931780 0.028709382 0.018443755 0.014882656 -0.000076618 0.004395846 -0.004479963 -0.010478158 -0.007933803 0.001995236 0.007629130 -0.003875994 -0.021628268 -0.004566568 -0.016574539 -0.002093898 0.009708713 0.000456357 0.004228091 -0.006180995 0.003292210 0.007779285 -0.021787480 -0.019852019 0.007133080 0.008790771 -0.004877882 0.001905197 -0.000244290 -0.001639486 -0.028824835 -0.007222311 0.008577858 0.009967830 -0.015628278 -0.003037632 -0.002280475 0.002882339 0.003975014 -0.005043290 -0.002482330 -0.005827254 -0.003814080 0.004645675 0.000379961 0.006803042 -0.005310441 -0.001327878 -0.001965130 -0.005995822 0.003541991 0.005747635 -0.000412973 -0.002501460 -0.002854486 0.004187752 0.007201911 -0.000267969 0.004485295 -0.001280419 -0.003547526 -0.003328044 0.001363057 0.005120198 -0.001556990 -0.001250351 0.039146726 0.011185352 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1374.33192851783 -1374.33200727158 -0.000078753751 -1374.33200393145 0.000003340128 -1374.33200868453 -0.000004753073 -1374.33222517555 -0.000216491028 -1374.33222521959 -0.000000044037 -1374.33222526284 -0.000000043244 -1374.33222564268 -0.000000379844 -1374.33222566847 -0.000000025793 -1374.33222566919 -0.000000000722 -1374.33222566931 -0.000000000116 -1374.33222566933 -0.000000000021 -1374.33222566931 0.000000000022 -1374.33222567 13 1.369398598823e+03 -5.360509872525e+03 1.557056098548e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124200194. IVT= 113990 IEndB= 113990 NGot= 4160749568 MDV= 4039321903 LenX= 4039321903 LenY= 4039290486 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= 15576 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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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 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 0.74384 1.22402 0.97466 1.01032 1.08944 0.92753 1.78673 1.79964 1.80107 0.22854 0.22748 0.22792 0.71971 0.88451 0.89673 0.65468 0.89744 0.95092 0.74105 1.22733 0.97825 1.00727 1.07489 0.87117 1.79298 1.80743 1.79452 0.21181 0.20949 0.21214 0.62947 0.81552 0.64149 0.42067 0.78912 0.54933 1.13252 0.85919 0.97432 0.85302 1.14248 1.06335 1.17053 0.32416 0.34114 0.38080 1.15914 0.83109 0.82181 0.74228 0.97451 1.05345 1.09490 0.09004 0.29984 0.35895 1.17431 0.81425 0.72761 0.60330 0.88475 0.84331 0.92565 0.12768 0.05701 0.18662 1.17426 0.81421 0.72809 0.63824 0.92661 0.88395 0.87215 0.17002 0.10037 0.15308 1.17439 0.81417 0.72079 0.77125 0.88693 0.90844 0.82357 0.21358 0.18688 0.17132 1.17440 0.81401 0.76215 0.35554 0.85864 0.89274 0.81202 -0.10182 -0.17469 0.16001 1.17442 0.81394 0.73738 0.63372 0.86592 0.89656 0.80659 0.11486 0.11562 0.22297 1.17463 0.81405 0.79440 0.27363 0.82131 0.79877 0.83108 0.06597 0.14009 0.15130 1.17435 0.81402 0.75051 0.53928 0.89042 0.94592 0.79180 0.01731 0.20488 0.21785 1.17443 0.81404 0.75897 0.52496 0.89170 0.95002 0.75875 -0.10690 0.20787 0.20812 1.17452 0.81398 0.75300 0.64600 0.79395 0.92160 0.81523 -0.03194 -0.04128 0.22932 1.17438 0.81410 0.75391 0.52346 0.93026 0.90240 0.78620 0.13789 -0.00272 0.21771 0.50932 0.23698 0.51102 0.27522 0.50789 0.24958 0.51230 0.25861 0.50984 0.22381 0.50963 0.22647 0.48638 0.18555 0.50869 0.21175 0.51193 0.22433 0.51029 0.22656 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 Cl S O N C C C C C C C C C C H H H H H H H H H H -0.045153 0.226071 -0.241501 -0.426009 -0.344490 -0.460982 -0.671316 0.447014 -0.381989 0.134769 -0.346354 -0.181965 -0.074373 -0.237586 0.253698 0.213764 0.242529 0.229095 0.266356 0.263897 0.328072 0.279560 0.263738 0.263155 0.00000 4.64899005e-01 -9.57103549e-01 -8.47556582e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.1817 -2.4327 -2.1543 3.4576 -106.0395 -92.8447 -97.6019 7.0609 8.2225 2.5681 -7.2108 5.9840 1.2268 7.0609 8.2225 2.5681 -57.9454 10.8811 -4.5846 5.1244 -50.6416 -17.8838 -24.1169 14.2826 -4.7839 6.5199 -3721.8036 -1122.6870 -407.8081 -95.4179 145.7938 -112.2905 66.3590 107.6968 64.2145 -803.3393 -674.8368 -262.7109 -2.5943 49.4063 -53.2685 0 -1374.3322257 4.22E-9 1.047E-4 -5.3610233,4.448944,0.9120793,5.2496305,6.1131948,1.9093265 C01 [X(C10H10Cl1N1O1S1)] 0.464899 -0.9571035 -0.8475566 @ -0.000222070 -0.000104288 0.000093984 -0.000156424 -0.000057405 -0.000058337 -0.000177734 0.000181460 0.000076281 -0.000164612 0.000137174 0.000041055 -0.000040838 0.000035798 -0.000132328 -0.000029943 -0.000066267 -0.000114160 0.000175597 -0.000007736 0.000240121 0.000222021 -0.000060630 -0.000078303 -0.000022698 -0.000018998 -0.000015113 0.000208470 -0.000133139 -0.000027973 -0.000136437 -0.000042828 0.000013103 0.000084700 0.000046904 -0.000027946 0.000415481 0.000230903 -0.000114873 -0.000140700 -0.000102957 0.000040897 -0.000004329 0.000021132 0.000020313 -0.000009037 0.000010707 0.000001333 -0.000019196 0.000035339 0.000011838 0.000025199 -0.000018230 0.000035288 -0.000014033 -0.000026924 -0.000053118 0.000009296 -0.000005777 -0.000049011 -0.000002034 -0.000035853 0.000068051 -0.000016201 0.000011771 -0.000000749 -0.000002975 -0.000021517 0.000019384 0.000018496 -0.000008639 0.000010263 217.6310999999999 AuxInfo=1/0/N:5,6,14,12,7,11,13,8,9,10,1,4,3,2/CRV:3.3,4.3,6.3,7.3,8.3,9.3,10.3,13.1/rA:24ClSO1NCCCC3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s5;s2s5;s4;s2s8;s3s4s6;s8;s9;s1s11;s12s13;s5;s5;s6;s6;s7;s7;s4;s11;s12;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2123 CBGUSER 000087826 EM64L-G09RevD.01 16-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C10H10ClNOS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 217.6310999999999 0 1 AuxInfo=1/0/N:5,6,14,12,7,11,13,8,9,10,1,4,3,2/CRV:3.3,4.3,6.3,7.3,8.3,9.3,10.3,13.1/rA:24ClSO1NCCCC3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s5;s2s5;s4;s2s8;s3s4s6;s8;s9;s1s11;s12s13;s5;s5;s6;s6;s7;s7;s4;s11;s12;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17259.inp" -scrdir="/scratch/" chk=000087826-Freq.chk nprocshared=8 mem=31GB #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 000087826 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 35 32 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000372 0.000113 0.021679 0.007284 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.013122e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1059.7229618416 176 400 176 59 59 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 24 24 24 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 0 217.6310999999999 AuxInfo=1/0/N:5,6,14,12,7,11,13,8,9,10,1,4,3,2/CRV:3.3,4.3,6.3,7.3,8.3,9.3,10.3,13.1/rA:24ClSO1NCCCC3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s5;s2s5;s4;s2s8;s3s4s6;s8;s9;s1s11;s12s13;s5;s5;s6;s6;s7;s7;s4;s11;s12;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.471562 0.000000 7.462351 4.097560 0.000000 5.222231 3.191742 2.311275 0.000000 7.659723 2.895030 3.195083 3.581361 0.000000 6.635012 3.317865 2.444801 2.519165 1.551805 0.000000 7.266466 1.912681 4.204774 3.893528 1.533011 2.581881 0.000000 4.114252 2.870314 3.648762 1.424505 3.930335 3.038893 3.751561 0.000000 4.639739 1.842913 4.323145 2.497448 3.636598 3.300936 2.917729 1.428292 0.000000 6.412328 3.273963 1.264949 1.403861 2.577590 1.531268 3.374856 2.539655 3.197228 0.000000 2.785686 4.177012 4.709664 2.442545 5.180347 4.107659 5.006686 1.420972 2.461348 3.663460 0.000000 4.100536 2.806615 5.720868 3.773883 4.720296 4.470503 3.736549 2.452862 1.415985 4.558984 2.818442 0.000000 1.822868 4.650624 6.004895 3.728696 5.972772 5.086846 5.499880 2.440958 2.816901 4.885808 1.404026 2.417976 0.000000 2.793450 4.138465 6.457144 4.276811 5.804896 5.261838 4.996771 2.853088 2.469010 5.277049 2.460519 1.412105 1.408109 0.000000 8.390020 3.144201 2.847642 3.813774 1.105283 2.177659 2.183883 4.434789 4.210902 2.662857 5.768841 5.415230 6.676359 6.554697 0.000000 8.309798 3.854517 4.006076 4.538244 1.109179 2.178974 2.147086 4.834956 4.524547 3.474077 5.977100 5.454919 6.694083 6.489576 1.779185 0.000000 7.259676 4.400092 2.605188 3.234967 2.171352 1.105122 3.483377 3.927514 4.360165 2.102174 4.822954 5.488356 5.859588 6.166449 2.616307 2.360962 0.000000 5.789322 3.394018 3.330670 2.626300 2.195685 1.104772 2.707339 2.646051 2.876503 2.196503 3.493906 3.812705 4.296032 4.450697 3.084460 2.654311 1.785357 0.000000 8.233298 2.422600 4.934437 4.865550 2.193544 3.540895 1.103750 4.755672 3.795129 4.282074 6.031623 4.477042 6.454093 5.813463 2.496059 2.534179 4.333081 3.773071 0.000000 6.790112 2.465179 4.909219 4.236589 2.200178 2.892161 1.103603 3.786278 2.868851 3.902784 4.832066 3.336511 5.104712 4.489498 3.112323 2.492277 3.746604 2.591754 1.793693 0.000000 5.431621 3.880446 2.456957 1.025465 4.449000 3.411701 4.797335 2.108714 3.247156 2.046243 2.786293 4.451629 4.118985 4.823600 4.505393 5.426476 3.988285 3.614480 5.704331 5.215790 0.000000 2.918685 5.045879 4.728070 2.653641 5.725124 4.454025 5.794717 2.179561 3.451695 3.848347 1.093940 3.912136 2.177992 3.450336 6.246586 6.492990 4.973108 3.931798 6.850305 5.679546 2.723182 0.000000 4.965344 2.895753 6.407010 4.657691 4.983125 5.051995 3.735580 3.439276 2.165977 5.282370 3.912508 1.094290 3.413352 2.172406 5.662643 5.639628 6.094612 4.449809 4.241901 3.276858 5.356777 5.006299 0.000000 2.930813 4.987574 7.542780 5.369730 6.712018 6.253096 5.788429 3.946162 3.460816 6.353929 3.449581 2.186351 2.181610 1.093090 7.500141 7.325895 7.143582 5.390535 6.515851 5.172192 5.897291 4.351420 2.516625 0.000000 C10H10ClNOS 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 0 217.6310999999999 AuxInfo=1/0/N:5,6,14,12,7,11,13,8,9,10,1,4,3,2/CRV:3.3,4.3,6.3,7.3,8.3,9.3,10.3,13.1/rA:24ClSO1NCCCC3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s5;s2s5;s4;s2s8;s3s4s6;s8;s9;s1s11;s12s13;s5;s5;s6;s6;s7;s7;s4;s11;s12;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.9976866 0.3235155 0.2719557 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= 6328 NPrTT= 31198 LenC2= 5743 LenP2D= 18999. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 6.44D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 169 169 169 169 169 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -1374.05643229764 -1373.55292999993 0.503502297710 -1374.05795436390 -0.505024363968 -1374.28824229130 -0.230287927401 -1374.31929623434 -0.031053943039 -1374.33008258643 -0.010786352092 -1374.33190455121 -0.001821964783 -1374.33219451944 -0.000289968224 -1374.33223907239 -0.000044552954 -1374.33224284107 -0.000003768674 -1374.33224392093 -0.000001079860 -1374.33223686328 0.000007057648 -1374.33223725953 -0.000000396256 -1374.33223711189 0.000000147644 -1374.33223730880 -0.000000196909 -1374.33223731193 -0.000000003135 -1374.33223731213 -0.000000000198 -1374.33223731223 -0.000000000093 -1374.33223731224 -0.000000000017 -1374.33223731226 -0.000000000013 -1374.33223731 20 1.369398840881e+03 -5.360510898253e+03 1.557056858217e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=124200482. IVT= 114278 IEndB= 114278 NGot= 4160749568 MDV= 4039321615 LenX= 4039321615 LenY= 4039290198 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= 15576 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 4160749148 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=124093486. 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 9.20D-15 1.33D-09 XBig12= 4.06D+02 9.12D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 9.20D-15 1.33D-09 XBig12= 6.98D+01 1.23D+00. 72 vectors produced by pass 2 Test12= 9.20D-15 1.33D-09 XBig12= 6.06D-01 9.76D-02. 72 vectors produced by pass 3 Test12= 9.20D-15 1.33D-09 XBig12= 7.03D-04 4.23D-03. 58 vectors produced by pass 4 Test12= 9.20D-15 1.33D-09 XBig12= 1.39D-07 3.82D-05. 8 vectors produced by pass 5 Test12= 9.20D-15 1.33D-09 XBig12= 1.84D-11 3.53D-07. 2 vectors produced by pass 6 Test12= 9.20D-15 1.33D-09 XBig12= 2.57D-15 6.89D-09. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 356 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 144.86 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 210.165 0.541 136.386 -1.805 -4.290 88.042 379.823 9.641 267.808 -19.767 -13.703 154.153 (Enter /mnt/data/applications/G09/g09/l716.exe) PT854.600S 2017-06-16T11:49:02.000+02:00 -100.71677 -88.09250 -18.73953 -14.04216 -10.01154 -9.98745 -9.98220 -9.95845 -9.94001 -9.93940 -9.93850 -9.93801 -9.91651 -9.91592 -9.19576 -7.69337 -7.02158 -7.00781 -7.00737 -5.71696 -5.71204 -5.70191 -0.95498 -0.87096 -0.82265 -0.77886 -0.75129 -0.71084 -0.70637 -0.66942 -0.62971 -0.58975 -0.56529 -0.55865 -0.51269 -0.49299 -0.46096 -0.45307 -0.44229 -0.42288 -0.41551 -0.40623 -0.38589 -0.37803 -0.37607 -0.35996 -0.35067 -0.34701 -0.32709 -0.32551 -0.31196 -0.30660 -0.28454 -0.28258 -0.26979 -0.23893 -0.22119 -0.20872 -0.20768 -0.07510 -0.07320 -0.03109 -0.02850 0.00706 0.00781 0.05734 0.07668 0.09349 0.09885 0.10840 0.11087 0.12689 0.12904 0.13020 0.14726 0.15323 0.16283 0.17498 0.18841 0.19791 0.20303 0.21371 0.22891 0.24196 0.25840 0.26435 0.27257 0.28349 0.29221 0.30051 0.30530 0.31618 0.32401 0.32949 0.33837 0.34531 0.35046 0.36776 0.37295 0.37519 0.38605 0.39405 0.39552 0.40349 0.41733 0.42781 0.44359 0.46455 0.46989 0.48615 0.49307 0.51091 0.51822 0.54052 0.57058 0.58405 0.58753 0.59650 0.62131 0.62458 0.64277 0.67466 0.69756 0.71848 0.72543 0.73227 0.75896 0.77883 0.79500 0.82506 0.85167 0.88817 0.89317 0.91064 0.92290 0.94898 0.96031 0.96724 0.99546 1.01004 1.05486 1.07374 1.08081 1.09769 1.12328 1.12921 1.16001 1.17804 1.26788 1.31735 1.32114 1.40865 1.49379 1.67930 5.14437 5.19227 5.23020 5.86204 5.89438 5.89697 7.49801 8.79259 22.25439 22.41775 22.49118 22.50782 22.55021 22.61247 22.63908 22.64815 22.65215 22.75376 31.51157 41.55034 191.75369 217.69327 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 Cl S O N C C C C C C C C C C H H H H H H H H H H -0.045068 0.226119 -0.241491 -0.425818 -0.344511 -0.461211 -0.671129 0.446527 -0.381903 0.134746 -0.346264 -0.181978 -0.074459 -0.237550 0.253701 0.213784 0.242580 0.229199 0.266312 0.263852 0.328063 0.279571 0.263769 0.263158 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 Cl S O N C C C C C C C C C C -0.045068 0.226119 -0.241491 -0.097755 0.122974 0.010569 -0.140964 0.446527 -0.381903 0.134746 -0.066693 0.081791 -0.074459 0.025608 0.00000 -3.89733004e-01 -9.26666194e-01 9.16375316e-01 2.10165042e+02 5.40766164e-01 1.36386177e+02 -1.80477501e+00 -4.28997055e+00 8.80415320e+01 -12.6463 -5.4100 -0.0025 -0.0022 -0.0014 5.1326 55.2329 70.8832 89.4253 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 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 55.2007 70.8123 89.4133 143.9721 171.2931 204.1399 239.2503 251.9006 266.2241 294.6138 348.8301 364.3668 406.1094 422.5488 468.3411 491.5373 527.5263 564.5375 576.6034 595.5045 643.6469 668.9178 705.0611 729.8965 774.1390 820.3447 838.2817 873.5234 887.0276 923.6118 953.5591 959.7941 1024.2436 1032.8919 1077.1340 1078.7276 1129.0011 1130.1724 1182.6519 1218.3394 1241.5684 1242.7627 1279.7829 1299.5130 1339.9130 1342.1385 1352.3275 1374.4277 1428.0078 1433.8379 1451.7653 1454.9943 1458.9683 1557.4824 1581.9533 1622.8018 2981.2821 3008.7788 3021.7053 3053.8982 3072.2929 3098.3198 3155.5401 3166.2522 3181.2887 3501.3371 5.6688 10.9894 4.3841 3.3567 6.2510 8.1861 3.9076 3.6518 3.4982 9.9193 5.9242 7.5171 2.1692 3.9415 3.4751 2.8149 2.6964 5.0288 2.3382 5.3027 5.7810 3.2500 5.6068 4.4823 3.0485 1.3555 1.5886 1.7907 2.3093 3.4830 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