Gaussian 09 GINC-KIMIK2073 CBGUSER 000255132 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 184.17079999999993 0 1 AuxInfo=1/0/N:8,5,12,4,11,13,7,6,9,10,2,3,1/CRV:3.3,5.3,6.3,8.3,9.3,10.3,11.1,12.1/rA:25SO1O1CCC3CCC3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;s2s4;s6;s5;s3s7;s1s9;s10;s11;s1s12;s4;s4;s5;s5;s7;s7;s8;s8;s8;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20103.inp" -scrdir="/scratch/" chk=000255132.chk nprocshared=4 mem=3GB #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 000255132 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 32 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 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 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 3 4 4 4 4 5 5 5 6 7 7 7 8 8 8 9 10 11 11 12 12 13 10 13 6 9 5 6 14 15 8 16 17 7 9 18 19 20 21 22 10 11 12 23 13 24 25 1.7324 1.7261 1.209 1.2125 1.534 1.5056 1.1119 1.1111 1.5245 1.109 1.11 1.5216 1.5172 1.1121 1.111 1.0964 1.0969 1.096 1.4602 1.3727 1.4359 1.0888 1.3686 1.0823 1.0783 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 5 5 5 6 6 14 4 4 4 8 8 16 2 2 4 6 6 6 9 9 18 5 5 5 20 20 21 3 3 7 1 1 9 10 10 12 11 11 13 1 1 12 1 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 6 14 15 14 15 15 8 16 17 16 17 17 4 7 7 9 18 19 18 19 19 20 21 22 21 22 22 7 10 10 9 11 11 12 23 23 13 24 24 12 25 25 92.9208 112.1375 110.2272 110.03 110.2901 109.3376 104.5452 111.6819 109.5975 109.538 110.1666 110.3296 105.3314 124.5124 120.3422 115.144 112.1671 109.6242 110.5702 109.7624 109.2245 105.2616 111.8402 110.9657 111.9001 107.2222 107.4339 107.2241 120.8278 122.1008 117.0685 118.1563 110.47 131.3728 112.7984 124.7609 122.4358 113.2033 121.9413 124.8554 110.6066 121.7056 127.6877 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 10 10 6 6 6 14 14 14 15 15 15 5 5 14 14 15 15 4 4 4 16 16 16 17 17 17 2 2 2 4 4 4 6 6 18 18 19 19 3 3 7 7 1 1 9 9 10 10 23 23 11 11 24 24 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 10 10 13 13 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 9 11 12 25 8 16 17 8 16 17 8 16 17 2 7 2 7 2 7 20 21 22 20 21 22 20 21 22 9 18 19 9 18 19 3 10 3 10 3 10 1 11 1 11 12 23 12 23 13 24 13 24 1 25 1 25 179.9736 0.2616 -0.2645 179.808 -177.2354 60.3958 -54.7011 59.4747 -62.894 -177.991 -55.31 -177.6788 67.2242 11.3885 -169.0469 134.643 -45.7924 -110.9314 68.6332 -59.6774 -179.3577 60.9194 62.3646 -57.3157 -177.0386 178.2423 58.562 -61.1608 -104.3018 17.8992 133.5128 76.114 -161.6851 -46.0714 -111.3389 69.2562 126.5387 -52.8661 11.609 -167.7958 -6.0417 173.5988 173.355 -7.0045 -0.1927 179.0184 -179.8543 -0.6432 -0.005 179.9175 -179.237 0.6855 0.2011 -179.8769 -179.7188 0.2032 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 134 150 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= 5671 NPrTT= 28274 LenC2= 5207 LenP2D= 17341. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 1.61D-03 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00277 0.00357 0.00442 0.00516 0.00691 0.01196 0.01673 0.01890 0.01919 0.02185 0.02251 0.02321 0.02735 0.03477 0.03570 0.03947 0.04837 0.05226 0.05473 0.05522 0.05548 0.06290 0.08278 0.09654 0.09773 0.12159 0.12761 0.13259 0.14948 0.15932 0.15999 0.16001 0.16009 0.16075 0.19177 0.21747 0.21952 0.22210 0.22758 0.24634 0.24974 0.25071 0.25110 0.26390 0.28200 0.29189 0.30022 0.30469 0.31498 0.31979 0.32077 0.32401 0.32449 0.32486 0.32538 0.32606 0.32708 0.34044 0.34107 0.34209 0.35001 0.35747 0.36246 0.37750 0.39776 0.47486 0.52284 0.87330 0.99757 RFO step: Lambda=-8.94053141D-07. 1 2 3 0.00262690 0.00000369 0.00000000 0.00000446 0.00000299 0.00000299 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 3.43137 3.36950 2.37991 2.39851 2.91135 2.87737 2.09808 2.10214 2.91566 2.09115 2.08941 2.91794 2.92009 2.08236 2.08388 2.09060 2.08805 2.09130 2.76827 2.64451 2.70932 2.06578 2.63027 2.06382 2.05830 1.56471 1.99743 1.94656 1.92332 1.88685 1.87337 1.82710 1.95576 1.90361 1.90571 1.92081 1.92641 1.84829 2.15349 2.10505 2.02454 1.93459 1.89585 1.92097 1.93556 1.85507 1.92186 1.94238 1.93827 1.94261 1.87984 1.87881 1.87902 2.09903 2.13816 2.04587 2.07615 1.93827 2.26847 1.98195 2.13822 2.16213 1.97243 2.15973 2.15101 1.96740 2.07666 2.23912 3.12272 0.00495 -0.00610 3.13320 -3.11760 1.03438 -0.97782 1.01678 -1.11442 -3.12662 -1.00463 -3.13584 1.13515 0.19093 -2.93513 2.37161 -0.75445 -1.94936 1.20776 -1.03774 -3.13189 1.05803 1.08362 -1.01053 -3.10379 3.11746 1.02331 -1.06995 -1.69253 0.43818 2.54350 1.43399 -2.71848 -0.61317 -1.71334 1.41105 2.46250 -0.69630 0.37378 -2.78502 -0.09239 3.02019 3.06682 -0.10378 -0.00276 3.09516 -3.11715 -0.01923 -0.00189 3.13593 -3.09911 0.03871 0.00578 -3.13325 -3.13206 0.01209 0.00002 0.00006 0.00021 0.00014 -0.00001 0.00004 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00010 0.00013 -0.00010 -0.00004 0.00003 0.00002 0.00004 0.00017 0.00009 0.00002 -0.00002 0.00000 0.00001 0.00005 0.00003 0.00005 0.00001 0.00002 -0.00005 -0.00005 0.00002 -0.00003 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00005 -0.00006 0.00011 0.00002 -0.00015 -0.00006 -0.00001 0.00009 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00002 -0.00005 0.00002 0.00011 -0.00004 -0.00007 0.00001 -0.00003 0.00002 0.00002 0.00002 -0.00004 -0.00002 0.00006 -0.00003 0.00004 0.00008 -0.00011 -0.00004 0.00000 0.00000 0.00000 0.00002 0.00002 0.00001 -0.00002 -0.00002 -0.00003 -0.00002 0.00001 -0.00001 0.00002 -0.00003 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00002 -0.00004 -0.00003 -0.00001 0.00008 0.00008 0.00003 0.00003 -0.00004 -0.00004 0.00005 0.00000 0.00006 0.00000 -0.00003 -0.00004 0.00001 0.00001 -0.00005 0.00000 -0.00004 0.00000 0.00011 0.00003 0.00007 -0.00001 0.00064 0.00038 0.00024 0.00022 -0.00010 -0.00004 0.00001 0.00002 0.00006 -0.00002 -0.00002 -0.00014 0.00003 -0.00002 0.00000 -0.00007 -0.00007 -0.00007 -0.00022 -0.00005 -0.00017 -0.00001 -0.00020 -0.00003 -0.00004 -0.00005 -0.00002 0.00011 0.00007 -0.00003 -0.00018 0.00004 -0.00006 0.00008 -0.00004 -0.00006 -0.00002 0.00010 -0.00029 -0.00002 0.00026 0.00079 0.00001 -0.00038 -0.00013 -0.00033 0.00003 -0.00006 0.00003 -0.00008 0.00005 0.00002 0.00005 -0.00040 -0.00022 0.00065 -0.00005 -0.00023 0.00030 0.00018 -0.00016 -0.00003 0.00018 0.00021 -0.00038 -0.00010 -0.00018 0.00028 0.00158 0.00073 -0.00125 -0.00046 0.00094 0.00099 0.00084 0.00090 0.00095 0.00081 0.00074 0.00080 0.00065 0.00001 0.00040 0.00013 0.00051 0.00007 0.00045 0.00015 0.00010 0.00007 0.00017 0.00013 0.00010 0.00025 0.00021 0.00018 -0.00048 -0.00014 -0.00032 -0.00086 -0.00052 -0.00070 0.00032 -0.00022 -0.00013 -0.00067 0.00010 -0.00044 0.00115 0.00217 0.00170 0.00272 -0.00007 -0.00017 -0.00103 -0.00113 -0.00090 0.00033 -0.00079 0.00044 0.00147 0.00058 0.00024 -0.00064 -0.00054 -0.00016 -0.00004 -0.00006 0.00002 0.00015 -0.00003 0.00002 -0.00004 0.00002 0.00000 0.00031 0.00024 -0.00026 -0.00010 0.00014 0.00013 0.00017 0.00043 0.00018 0.00016 -0.00005 0.00018 0.00008 0.00015 0.00006 0.00012 0.00012 0.00013 -0.00040 -0.00013 0.00016 -0.00011 -0.00015 -0.00004 0.00013 0.00010 0.00007 0.00043 0.00000 -0.00043 -0.00086 0.00019 -0.00057 0.00012 0.00023 0.00089 0.00001 -0.00007 0.00004 0.00004 -0.00005 0.00003 0.00056 0.00018 -0.00074 0.00045 0.00013 -0.00065 -0.00010 -0.00007 0.00017 -0.00017 -0.00002 0.00019 0.00005 0.00039 -0.00044 -0.00044 0.00245 -0.00263 -0.00096 -0.00180 -0.00179 -0.00177 -0.00145 -0.00143 -0.00142 -0.00179 -0.00178 -0.00176 -0.00094 -0.00079 -0.00101 -0.00086 -0.00108 -0.00093 -0.00032 -0.00033 -0.00035 -0.00049 -0.00050 -0.00052 -0.00027 -0.00028 -0.00029 -0.00123 -0.00150 -0.00064 -0.00138 -0.00165 -0.00078 0.00310 0.00302 0.00335 0.00327 0.00207 0.00200 0.00067 -0.00284 0.00074 -0.00276 -0.00174 -0.00164 0.00154 0.00164 -0.00026 -0.00026 -0.00035 -0.00035 0.00219 0.00031 0.00219 0.00032 0.00010 0.00022 0.00019 0.00016 -0.00008 0.00010 -0.00003 0.00005 0.00002 0.00000 -0.00003 0.00017 0.00027 -0.00029 -0.00010 0.00007 0.00006 0.00010 0.00021 0.00012 -0.00001 -0.00005 -0.00002 0.00004 0.00011 0.00002 0.00010 0.00023 0.00020 -0.00043 -0.00031 0.00019 -0.00017 -0.00006 -0.00008 0.00007 0.00008 0.00017 0.00015 -0.00001 -0.00015 -0.00007 0.00020 -0.00095 -0.00001 -0.00010 0.00092 -0.00005 -0.00005 -0.00004 0.00009 -0.00003 0.00009 0.00014 -0.00004 -0.00011 0.00040 -0.00010 -0.00035 0.00009 -0.00024 0.00015 0.00001 0.00018 -0.00019 -0.00005 0.00021 -0.00016 0.00114 0.00318 -0.00389 -0.00141 -0.00086 -0.00080 -0.00093 -0.00055 -0.00048 -0.00061 -0.00105 -0.00098 -0.00111 -0.00092 -0.00038 -0.00089 -0.00035 -0.00102 -0.00048 -0.00017 -0.00023 -0.00027 -0.00032 -0.00037 -0.00042 -0.00001 -0.00007 -0.00012 -0.00171 -0.00164 -0.00096 -0.00223 -0.00216 -0.00148 0.00342 0.00280 0.00322 0.00260 0.00218 0.00156 0.00181 -0.00067 0.00244 -0.00004 -0.00180 -0.00181 0.00051 0.00050 -0.00115 0.00008 -0.00113 0.00010 0.00365 0.00090 0.00243 -0.00033 3.43148 3.36971 2.38010 2.39867 2.91127 2.87747 2.09806 2.10218 2.91567 2.09115 2.08939 2.91811 2.92036 2.08208 2.08379 2.09066 2.08811 2.09141 2.76848 2.64464 2.70931 2.06573 2.63025 2.06386 2.05841 1.56472 1.99753 1.94679 1.92352 1.88642 1.87306 1.82730 1.95559 1.90355 1.90563 1.92088 1.92650 1.84846 2.15364 2.10504 2.02439 1.93452 1.89605 1.92002 1.93555 1.85497 1.92278 1.94233 1.93822 1.94256 1.87993 1.87877 1.87910 2.09917 2.13811 2.04576 2.07655 1.93816 2.26812 1.98203 2.13799 2.16228 1.97244 2.15992 2.15083 1.96735 2.07687 2.23896 3.12386 0.00813 -0.00998 3.13178 -3.11846 1.03359 -0.97874 1.01624 -1.11490 -3.12723 -1.00568 -3.13682 1.13404 0.19001 -2.93551 2.37073 -0.75480 -1.95038 1.20728 -1.03791 -3.13211 1.05776 1.08331 -1.01090 -3.10421 3.11745 1.02325 -1.07007 -1.69424 0.43654 2.54253 1.43176 -2.72064 -0.61465 -1.70992 1.41385 2.46572 -0.69370 0.37596 -2.78346 -0.09058 3.01952 3.06927 -0.10382 -0.00456 3.09334 -3.11663 -0.01873 -0.00304 3.13601 -3.10025 0.03880 0.00943 -3.13235 -3.12963 0.01177 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000211 0.000051 0.008614 0.002627 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.869867e-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 1 2 3 4 4 4 4 5 5 5 6 7 7 7 8 8 8 9 10 11 11 12 12 13 10 13 6 9 5 6 14 15 8 16 17 7 9 18 19 20 21 22 10 11 12 23 13 24 25 1.8158 1.7831 1.2594 1.2692 1.5406 1.5226 1.1103 1.1124 1.5429 1.1066 1.1057 1.5441 1.5452 1.1019 1.1027 1.1063 1.105 1.1067 1.4649 1.3994 1.4337 1.0932 1.3919 1.0921 1.0892 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 10 5 5 5 6 6 14 4 4 4 8 8 16 2 2 4 6 6 6 9 9 18 5 5 5 20 20 21 3 3 7 1 1 9 10 10 12 11 11 13 1 1 12 1 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 6 14 15 14 15 15 8 16 17 16 17 17 4 7 7 9 18 19 18 19 19 20 21 22 21 22 22 7 10 10 9 11 11 12 23 23 13 24 24 12 25 25 89.6511 114.4445 111.5298 110.1982 108.1085 107.3363 104.6854 112.0566 109.0691 109.1893 110.0544 110.3754 105.8992 123.386 120.6104 115.9976 110.8438 108.6239 110.0636 110.8996 106.2878 110.1142 111.2902 111.0548 111.3033 107.7067 107.6476 107.6597 120.2655 122.5073 117.2195 118.9546 111.0545 129.9736 113.5572 122.5111 123.8808 113.0121 123.7435 123.2441 112.7238 118.9838 128.2922 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 13 13 10 10 6 6 6 14 14 14 15 15 15 5 5 14 14 15 15 4 4 4 16 16 16 17 17 17 2 2 2 4 4 4 6 6 18 18 19 19 3 3 7 7 1 1 9 9 10 10 23 23 11 11 24 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 10 10 13 13 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 9 11 12 25 8 16 17 8 16 17 8 16 17 2 7 2 7 2 7 20 21 22 20 21 22 20 21 22 9 18 19 9 18 19 3 10 3 10 3 10 1 11 1 11 12 23 12 23 13 24 13 24 1 25 1 178.9188 0.2837 -0.3494 179.5189 -178.6251 59.2658 -56.0247 58.2573 -63.8517 -179.1422 -57.5611 -179.6702 65.0393 10.9396 -168.1705 135.8835 -43.2266 -111.6902 69.1997 -59.4579 -179.4439 60.6207 62.0871 -57.8989 -177.8343 178.6175 58.6315 -61.3039 -96.9749 25.1061 145.7316 82.1618 -155.7573 -35.1318 -98.167 80.847 141.091 -39.895 21.4161 -159.5699 -5.2938 173.0439 175.716 -5.9462 -0.1579 177.3395 -178.5994 -1.102 -0.1083 179.6756 -177.5661 2.2178 0.3311 -179.5221 -179.4541 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001 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 0 184.17079999999993 AuxInfo=1/0/N:8,5,12,4,11,13,7,6,9,10,2,3,1/CRV:3.3,5.3,6.3,8.3,9.3,10.3,11.1,12.1/rA:25SO1O1CCC3CCC3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;s2s4;s6;s5;s3s7;s1s9;s10;s11;s1s12;s4;s4;s5;s5;s7;s7;s8;s8;s8;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.199444 0.000000 2.967423 4.374814 0.000000 5.455551 2.406513 3.663661 0.000000 6.312713 2.810980 4.995397 1.533999 0.000000 4.795377 1.209038 3.390569 1.505591 2.522021 0.000000 4.131204 2.373924 2.378572 2.555124 3.900363 1.521554 0.000000 7.320771 4.315236 5.785539 2.530830 1.524466 3.872756 5.081756 0.000000 2.742346 3.332148 1.212491 3.222728 4.484144 2.521744 1.517233 5.542677 0.000000 1.732351 3.528444 2.341785 4.059062 4.995833 3.157958 2.539770 6.182363 1.460185 0.000000 2.558999 3.159719 3.645513 4.427994 5.074727 3.289917 3.078058 6.428353 2.581846 1.372668 0.000000 2.552498 4.438497 4.655460 5.706138 6.183669 4.669614 4.488393 7.481760 3.772264 2.339534 1.435872 0.000000 1.726067 5.421611 4.490487 6.252767 6.837382 5.398406 5.009161 7.987973 3.919716 2.507005 2.341656 1.368614 0.000000 4.908354 3.190196 3.005260 1.111949 2.183820 2.159705 2.724239 2.784352 2.868686 3.770377 4.420571 5.602992 5.910191 0.000000 6.256702 3.063372 4.050806 1.111137 2.180686 2.146940 2.880045 2.748221 3.776851 4.844469 5.301105 6.644655 7.176283 1.758308 0.000000 5.830620 2.845483 5.044648 2.173524 1.108991 2.777441 4.136655 2.172451 4.450620 4.646035 4.580473 5.511161 6.162451 2.536293 3.096622 0.000000 6.983079 2.641955 5.725208 2.173532 1.110027 2.732558 4.215326 2.175308 5.065901 5.525160 5.392816 6.525266 7.353212 3.099552 2.561935 1.764364 0.000000 4.388010 2.526839 3.130528 3.477148 4.684136 2.165288 1.112096 5.977612 2.163279 2.772168 2.989248 4.361099 5.028987 3.796703 3.749332 4.870209 4.796376 0.000000 4.880886 3.166890 2.513329 2.735561 4.224916 2.176556 1.111017 5.184137 2.155560 3.456507 4.156197 5.543695 5.955068 2.856653 2.631255 4.694546 4.547228 1.766800 0.000000 6.984159 4.835050 5.454181 2.801471 2.183945 4.215869 5.223586 1.096376 5.405728 6.057461 6.479115 7.458221 7.780501 2.600488 3.095042 2.548380 3.099960 6.223241 5.301013 0.000000 8.045210 4.914682 6.763198 3.488505 2.173425 4.687290 6.005824 1.096883 6.455887 6.945697 7.046210 7.994883 8.552745 3.788711 3.766703 2.503567 2.514421 6.840595 6.193406 1.765594 0.000000 7.981855 4.722291 6.104155 2.811932 2.184394 4.194972 5.298380 1.095991 5.935423 6.765296 7.083627 8.241599 8.761097 3.165245 2.574084 3.097430 2.544353 6.176683 5.185737 1.767276 1.765305 0.000000 3.618459 2.355708 4.151726 4.125517 4.664124 2.818118 2.900077 6.124246 2.965415 2.184918 1.088775 2.219048 3.359644 4.391705 4.951568 4.248465 4.772733 2.646378 4.000435 6.357813 6.696098 6.724867 0.000000 3.605692 4.804733 5.687089 6.358056 6.659022 5.268985 5.257633 8.002183 4.734837 3.350028 2.208497 1.082306 2.176600 6.380256 7.314996 5.921113 6.869536 5.015497 6.345345 8.070745 8.407933 8.793902 2.592460 0.000000 2.469527 6.454278 5.400107 7.265077 7.782001 6.459081 6.078702 8.881311 4.939357 3.560730 3.383638 2.200104 1.078345 6.874603 8.207235 7.042138 8.316944 6.086916 7.005505 8.621481 9.395462 9.697473 4.355222 2.646643 0.000000 1.2046927 0.3697387 0.3484982 -9.94133 -9.94062 -9.92315 -9.92096 -9.91469 -9.90960 -9.89560 -9.88198 -7.73290 -5.75446 -5.74875 -5.74487 -0.99793 -0.99276 -0.84415 -0.73995 -0.71911 -0.69284 -0.68565 -0.64128 -0.57819 -0.54350 -0.52495 -0.49466 -0.48678 -0.46697 -0.44304 -0.42558 -0.41543 -0.40395 -0.39199 -0.37956 -0.37602 -0.36683 -0.36022 -0.35406 -0.34882 -0.34022 -0.32870 -0.31512 -0.31375 -0.29962 -0.28888 -0.24195 -0.23556 -0.22574 -0.20853 -0.10390 -0.06497 -0.01943 0.01849 0.03278 0.05911 0.07900 0.09105 0.11035 0.11705 0.12533 0.12764 0.13079 0.14614 0.14944 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -88.12835 -18.77086 -18.76416 -10.00473 -10.00113 -9.94133 -9.94062 -9.92315 -9.92096 -9.91469 -9.90960 -9.89560 -9.88198 -7.73290 -5.75446 -5.74875 -5.74487 -0.99793 -0.99276 -0.84415 -0.73995 -0.71911 -0.69284 -0.68565 -0.64128 -0.57819 -0.54350 -0.52495 -0.49466 -0.48678 -0.46697 -0.44304 -0.42558 -0.41543 -0.40395 -0.39199 -0.37956 -0.37602 -0.36683 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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 H 1S 2S 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 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|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|25 H 1S|2S 0.74104 1.22735 0.97763 1.00709 1.09801 0.82678 1.79656 1.79978 1.80110 0.21050 0.21002 0.20919 0.68403 0.72509 0.75099 0.45492 0.58465 0.50887 1.13245 0.85921 0.97366 0.84541 1.22492 1.10349 1.07823 0.40037 0.35486 0.20554 1.13245 0.85920 0.97479 0.83985 1.18662 1.11840 1.09854 0.39928 0.36877 0.19555 1.17424 0.81415 0.72635 0.63287 0.88715 0.90016 0.90784 0.11194 0.15143 0.18205 1.17426 0.81431 0.72355 0.60158 0.88151 0.87984 0.90556 0.09844 0.13074 0.14053 1.17460 0.81380 0.79473 0.34249 0.85615 0.76889 0.85100 0.05762 0.06456 0.04384 1.17420 0.81405 0.72572 0.70866 0.89547 0.89186 0.93080 0.16327 0.16043 0.16836 1.17422 0.81435 0.72532 0.67833 0.89203 0.92236 0.90789 0.16595 0.22365 0.19634 1.17451 0.81383 0.79225 0.26808 0.83549 0.79773 0.88130 0.02022 0.06366 0.06876 1.17429 0.81387 0.74349 0.67938 0.86870 0.88386 0.90136 0.09497 0.17388 -0.00862 1.17437 0.81398 0.75448 0.56042 0.87114 0.81908 0.93352 0.11545 0.13667 0.10098 1.17437 0.81415 0.75746 0.45575 0.85839 0.84320 0.92863 0.08575 0.17851 0.07210 1.17436 0.81414 0.76284 0.62454 0.90816 0.85025 0.88364 0.22940 0.23550 0.05487 0.50567 0.23981 0.50450 0.25987 0.51201 0.27628 0.51045 0.26821 0.50223 0.23540 0.50239 0.24919 0.51461 0.27121 0.51451 0.25887 0.51476 0.27493 0.50737 0.18533 0.51541 0.22704 0.51010 0.20815 0.0938 -0.7433 -1.1900 1.4062 -72.5052 -81.5302 -95.8582 -6.9107 -4.4768 -4.1366 10.7927 1.7676 -12.5603 -6.9107 -4.4768 -4.1366 14.7490 -131.7672 -83.9971 -4.5930 -61.4314 -18.4114 8.8641 -70.5514 -34.8758 -4.4109 -3121.5233 -746.0967 -780.9575 -49.3870 -123.7446 46.3525 -96.5318 -191.8790 -103.9661 -637.1303 -665.6787 -284.1971 -20.8058 -55.5188 16.1098 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 184.17079999999993 AuxInfo=1/0/N:8,5,12,4,11,13,7,6,9,10,2,3,1/CRV:3.3,5.3,6.3,8.3,9.3,10.3,11.1,12.1/rA:25SO1O1CCC3CCC3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;s2s4;s6;s5;s3s7;s1s9;s10;s11;s1s12;s4;s4;s5;s5;s7;s7;s8;s8;s8;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.287012 0.000000 3.072516 4.338033 0.000000 5.747898 2.452535 3.624657 0.000000 6.615456 2.883993 4.893937 1.540620 0.000000 4.959499 1.259393 3.348195 1.522640 2.575537 0.000000 4.251362 2.439417 2.444532 2.600741 3.968899 1.544109 0.000000 7.677363 4.408103 5.680803 2.557207 1.542901 3.936055 5.151979 0.000000 2.831709 3.334948 1.269235 3.323329 4.570072 2.543629 1.545244 5.651774 0.000000 1.815804 3.598767 2.399025 4.322646 5.300430 3.290137 2.569923 6.527760 1.464906 0.000000 2.661070 3.311076 3.721968 4.797459 5.568347 3.501252 3.088089 6.967576 2.595827 1.399416 0.000000 2.652174 4.546272 4.748429 6.090510 6.709932 4.862755 4.503731 8.087881 3.798152 2.370153 1.433710 0.000000 1.783061 5.485147 4.594461 6.600716 7.271462 5.562367 5.057861 8.511265 3.963989 2.537129 2.356497 1.391880 0.000000 5.251278 3.220269 2.895692 1.110259 2.204911 2.145225 2.716658 2.818793 2.957090 4.075126 4.842370 6.069521 6.346379 0.000000 6.540358 3.089758 4.098289 1.112402 2.189608 2.136655 2.900474 2.793505 3.890792 5.057512 5.555895 6.920217 7.461089 1.759634 0.000000 6.120597 2.895707 4.870884 2.170718 1.106589 2.818812 4.194261 2.185412 4.500352 4.967142 5.163375 6.142777 6.651737 2.557871 3.097469 0.000000 7.243547 2.728474 5.659589 2.171592 1.105670 2.795688 4.297293 2.188826 5.147552 5.783630 5.817399 6.965124 7.706091 3.107540 2.548676 1.765616 0.000000 4.488796 2.579403 3.265591 3.484366 4.731394 2.164559 1.101939 6.021743 2.194746 2.739103 2.850474 4.242601 4.992939 3.772198 3.699228 4.932005 4.853449 0.000000 4.938653 3.267409 2.526427 2.708227 4.226010 2.183717 1.102743 5.165184 2.135332 3.431488 4.124381 5.515427 5.955128 2.703234 2.620817 4.667737 4.605037 1.807229 0.000000 7.357604 4.910480 5.299997 2.823405 2.200900 4.259009 5.266969 1.106296 5.498603 6.415302 7.043318 8.112711 8.356066 2.631993 3.147394 2.557556 3.114457 6.248739 5.221934 0.000000 8.401761 5.014110 6.641720 3.519821 2.196910 4.762530 6.088938 1.104951 6.561754 7.304296 7.630992 8.659967 9.110590 3.833936 3.813314 2.526640 2.535695 6.904274 6.193207 1.785604 0.000000 8.333649 4.817917 6.051801 2.832917 2.201348 4.251773 5.361072 1.106670 6.055985 7.082126 7.548582 8.765190 9.233590 3.184271 2.613872 3.112646 2.557270 6.196524 5.177802 1.786319 1.785371 0.000000 3.715937 2.578790 4.182194 4.477612 5.192763 3.034461 2.846589 6.676190 2.934998 2.190385 1.093164 2.235609 3.388498 4.768833 5.152782 4.898553 5.249964 2.393796 3.920042 6.918783 7.314345 7.181532 0.000000 3.704387 4.968708 5.794218 6.798708 7.288569 5.508021 5.287339 8.721454 4.777354 3.399756 2.233334 1.092126 2.190145 6.902491 7.624525 6.689014 7.411154 4.890445 6.333858 8.840271 9.212569 9.410087 2.649995 0.000000 2.499566 6.516853 5.512170 7.624647 8.229740 6.628132 6.139449 9.432440 4.994481 3.599146 3.410435 2.236649 1.089205 7.329084 8.510342 7.543145 8.679772 6.068773 7.016916 9.233107 9.984951 10.199438 4.400181 2.666205 0.000000 1.2780123 0.3393585 0.3163222 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= 157 157 158 158 158 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 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= 5671 NPrTT= 28274 LenC2= 5158 LenP2D= 17071. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 1.77D-03 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 157 157 157 157 157 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -935.566576843491 -935.547250528183 0.019326315308 -935.871669739811 -0.324419211628 -935.906177338863 -0.034507599052 -935.952504847153 -0.046327508290 -935.958558654244 -0.006053807091 -935.958994808390 -0.000436154146 -935.959060979018 -0.000066170628 -935.959069824397 -0.000008845379 -935.959189524859 -0.000119700462 -935.959189586260 -0.000000061401 -935.959189604755 -0.000000018495 -935.959189760722 -0.000000155967 -935.959189769724 -0.000000009002 -935.959189770997 -0.000000001272 -935.959189771046 -0.000000000049 -935.959189771055 -0.000000000010 -935.959189771058 -0.000000000003 -935.959189771 18 9.332270794949e+02 -3.921059819938e+03 1.191543686239e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89430774. IVT= 99276 IEndB= 99276 NGot= 402653184 MDV= 315387703 LenX= 315387703 LenY= 315361018 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.68920793e-02 -2.92417185e-01 -4.68192212e-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 16 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.016567167 0.000536156 0.056342939 0.007297089 -0.029162177 -0.070814650 -0.007478035 0.015698383 0.081403120 -0.007889151 -0.007789671 0.004418389 0.000166069 -0.001692882 -0.006300436 -0.007026814 0.029972997 0.058656316 0.002373371 0.024328274 -0.010321995 -0.003984220 -0.004401047 0.000305050 0.005424508 -0.009262264 -0.062266178 -0.013955566 0.010063773 -0.004628942 0.005684106 -0.009075598 -0.026499291 -0.012412147 0.003210661 -0.023415775 0.009774035 -0.008651972 -0.003602910 0.001639230 0.001956685 -0.001843571 0.001364192 0.001044900 -0.001167519 -0.000152069 0.001425837 0.000591965 0.000915695 0.000108877 0.002435717 -0.001731420 -0.006379019 0.000382914 0.001352744 -0.007121175 0.003987951 0.002288811 -0.001280528 0.006123411 -0.002944183 -0.004433055 -0.001982037 -0.003837660 0.005779178 0.000057346 -0.002047289 0.001921949 -0.000768974 0.003406363 -0.003943296 -0.004721244 0.005205175 -0.002854984 0.003628404 0.081403120 0.019321387 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -935.977154766942 -935.977269475202 -0.000114708260 -935.977264906668 0.000004568534 -935.977270829710 -0.000005923042 -935.977383441901 -0.000112612191 -935.977383107645 0.000000334256 -935.977383599862 -0.000000492217 -935.977383657707 -0.000000057845 -935.977383716330 -0.000000058622 -935.977383719079 -0.000000002749 -935.977383719229 -0.000000000150 -935.977383719261 -0.000000000032 -935.977383719240 0.000000000021 -935.977383719 13 9.322825217143e+02 -3.879687282324e+03 1.171507258353e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89430774. IVT= 99276 IEndB= 99276 NGot= 402653184 MDV= 315387703 LenX= 315387703 LenY= 315361018 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= 13203 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.134435 -18.770787 -18.764215 -10.008240 -10.005162 -9.952389 -9.951547 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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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|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|25 H 1S|2S 0.74109 1.22728 0.97861 1.00663 1.10282 0.84921 1.79525 1.80073 1.79863 0.21090 0.21021 0.20985 0.66360 0.73158 0.71491 0.46181 0.65428 0.50649 1.13255 0.85914 0.97759 0.86557 1.24847 1.07572 1.04062 0.41799 0.34763 0.24056 1.13256 0.85913 0.97806 0.86516 1.20404 1.09278 1.06223 0.41593 0.38479 0.21946 1.17426 0.81416 0.72689 0.63832 0.87365 0.90020 0.90946 0.09339 0.15743 0.18909 1.17428 0.81432 0.72434 0.60584 0.87114 0.87955 0.90936 0.08764 0.13587 0.14890 1.17472 0.81381 0.79575 0.37143 0.86330 0.74974 0.80965 0.05841 0.07933 0.05741 1.17424 0.81408 0.72683 0.71395 0.89150 0.88655 0.92297 0.16217 0.16163 0.16271 1.17425 0.81437 0.72401 0.68873 0.88162 0.91829 0.90228 0.16224 0.22494 0.19746 1.17462 0.81386 0.78879 0.32692 0.83838 0.76578 0.86197 0.01253 0.09132 0.05401 1.17442 0.81389 0.74059 0.70446 0.85657 0.85469 0.87478 0.07365 0.19576 -0.01344 1.17441 0.81402 0.75778 0.56488 0.87135 0.80243 0.92836 0.09605 0.16875 0.07184 1.17441 0.81419 0.75814 0.46724 0.86438 0.82403 0.92445 0.08521 0.17617 0.05911 1.17447 0.81414 0.76200 0.64550 0.89160 0.83019 0.86293 0.22471 0.25992 0.04715 0.50503 0.23395 0.50426 0.26290 0.51243 0.27363 0.51197 0.26730 0.50696 0.23253 0.50542 0.24504 0.51058 0.27660 0.51104 0.26547 0.51068 0.28283 0.50583 0.19752 0.51011 0.23600 0.50673 0.22155 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 S O O C C C C C C C C C C H H H H H H H H H H H H 0.336112 -0.205839 -0.214130 -0.476857 -0.351236 0.226447 -0.616627 -0.688180 0.271830 -0.275369 -0.249869 -0.147321 -0.512599 0.261024 0.232844 0.213940 0.220730 0.260514 0.249544 0.212812 0.223488 0.206487 0.296652 0.253889 0.271712 0.00000 2.49783332e-01 -2.09511319e-02 -5.76049217e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.6349 -0.0533 -1.4642 1.5968 -69.8954 -81.2276 -95.6645 -6.8110 -4.5709 -4.6734 12.3671 1.0349 -13.4020 -6.8110 -4.5709 -4.6734 15.5712 -116.2085 -88.9372 -9.4177 -59.7677 -23.0424 10.3525 -59.3839 -32.2788 -2.5439 -3486.7397 -611.7517 -811.1227 -58.0128 -115.7770 55.3367 -67.5931 -174.9519 -85.9538 -692.5048 -731.2533 -253.7319 -19.6173 -44.8753 19.8403 0 -935.9773837 4.244E-9 8.4E-5 9.1946427,0.7694025,-9.9640452,-5.063838,-3.3983716,-3.4745262 C01 [X(C10H12O2S1)] 0.2497833 -0.0209511 -0.5760492 @ -0.000130023 -0.000163735 0.000004207 0.000037734 -0.000123421 -0.000166520 -0.000011392 -0.000017191 0.000146412 -0.000108772 -0.000107913 0.000103338 -0.000000372 -0.000035953 -0.000040230 -0.000177866 0.000204355 0.000096835 0.000144325 0.000222445 -0.000152841 0.000012532 -0.000016218 0.000001735 -0.000073337 0.000079802 -0.000055254 0.000177576 0.000087630 0.000136705 0.000039157 0.000017944 -0.000118826 -0.000105963 -0.000100239 0.000002638 0.000129566 0.000140090 -0.000013471 0.000043945 -0.000004042 -0.000020015 0.000036523 0.000031553 -0.000029067 0.000012482 0.000007113 0.000008677 -0.000000421 0.000021616 0.000011765 -0.000003591 -0.000116818 0.000074928 -0.000089473 -0.000115002 0.000010822 0.000013985 -0.000002759 0.000023247 -0.000003861 -0.000022325 -0.000019353 -0.000013612 0.000034184 0.000004438 -0.000003851 0.000016351 0.000031134 0.000008971 -0.000037819 -0.000000936 0.000065737 0.000000353 -0.000040369 184.17079999999993 AuxInfo=1/0/N:8,5,12,4,11,13,7,6,9,10,2,3,1/CRV:3.3,5.3,6.3,8.3,9.3,10.3,11.1,12.1/rA:25SO1O1CCC3CCC3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;s2s4;s6;s5;s3s7;s1s9;s10;s11;s1s12;s4;s4;s5;s5;s7;s7;s8;s8;s8;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000255132 EM64L-G09RevD.01 13-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C10H12O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 184.17079999999993 0 1 AuxInfo=1/0/N:8,5,12,4,11,13,7,6,9,10,2,3,1/CRV:3.3,5.3,6.3,8.3,9.3,10.3,11.1,12.1/rA:25SO1O1CCC3CCC3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;s2s4;s6;s5;s3s7;s1s9;s10;s11;s1s12;s4;s4;s5;s5;s7;s7;s8;s8;s8;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20624.inp" -scrdir="/scratch/" chk=000255132-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000255132 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 32 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 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 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000367 0.000097 0.069857 0.026166 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.146607e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 839.9201395467 162 372 162 52 52 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 0 184.17079999999993 AuxInfo=1/0/N:8,5,12,4,11,13,7,6,9,10,2,3,1/CRV:3.3,5.3,6.3,8.3,9.3,10.3,11.1,12.1/rA:25SO1O1CCC3CCC3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;s2s4;s6;s5;s3s7;s1s9;s10;s11;s1s12;s4;s4;s5;s5;s7;s7;s8;s8;s8;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.287012 0.000000 3.072516 4.338033 0.000000 5.747898 2.452534 3.624656 0.000000 6.615455 2.883992 4.893937 1.540620 0.000000 4.959499 1.259393 3.348195 1.522640 2.575537 0.000000 4.251362 2.439417 2.444533 2.600741 3.968898 1.544108 0.000000 7.677363 4.408103 5.680803 2.557207 1.542901 3.936055 5.151979 0.000000 2.831709 3.334947 1.269236 3.323328 4.570072 2.543629 1.545244 5.651774 0.000000 1.815804 3.598767 2.399025 4.322646 5.300429 3.290136 2.569923 6.527759 1.464906 0.000000 2.661070 3.311076 3.721968 4.797458 5.568346 3.501251 3.088088 6.967575 2.595826 1.399415 0.000000 2.652175 4.546271 4.748428 6.090509 6.709931 4.862754 4.503731 8.087880 3.798151 2.370153 1.433710 0.000000 1.783062 5.485147 4.594461 6.600716 7.271462 5.562367 5.057862 8.511265 3.963989 2.537130 2.356497 1.391880 0.000000 5.251278 3.220269 2.895692 1.110258 2.204910 2.145225 2.716658 2.818793 2.957090 4.075126 4.842369 6.069521 6.346379 0.000000 6.540357 3.089758 4.098289 1.112402 2.189608 2.136656 2.900474 2.793505 3.890792 5.057512 5.555894 6.920216 7.461089 1.759634 0.000000 6.120597 2.895707 4.870884 2.170718 1.106589 2.818812 4.194262 2.185412 4.500352 4.967141 5.163375 6.142777 6.651738 2.557871 3.097469 0.000000 7.243547 2.728474 5.659589 2.171592 1.105670 2.795688 4.297292 2.188827 5.147551 5.783629 5.817398 6.965123 7.706090 3.107539 2.548675 1.765616 0.000000 4.488796 2.579403 3.265591 3.484365 4.731393 2.164558 1.101939 6.021742 2.194746 2.739103 2.850474 4.242601 4.992939 3.772198 3.699228 4.932005 4.853448 0.000000 4.938653 3.267409 2.526427 2.708227 4.226010 2.183717 1.102743 5.165183 2.135332 3.431488 4.124380 5.515426 5.955128 2.703234 2.620817 4.667737 4.605037 1.807229 0.000000 7.357604 4.910479 5.299996 2.823405 2.200901 4.259010 5.266968 1.106296 5.498602 6.415301 7.043318 8.112711 8.356066 2.631993 3.147393 2.557556 3.114458 6.248739 5.221934 0.000000 8.401761 5.014109 6.641719 3.519820 2.196910 4.762529 6.088937 1.104951 6.561753 7.304295 7.630992 8.659966 9.110590 3.833936 3.813314 2.526640 2.535695 6.904274 6.193207 1.785605 0.000000 8.333649 4.817916 6.051801 2.832917 2.201349 4.251773 5.361071 1.106670 6.055984 7.082126 7.548581 8.765189 9.233590 3.184271 2.613872 3.112646 2.557270 6.196523 5.177802 1.786319 1.785371 0.000000 3.715937 2.578790 4.182194 4.477612 5.192763 3.034461 2.846589 6.676190 2.934998 2.190384 1.093164 2.235608 3.388498 4.768833 5.152782 4.898554 5.249964 2.393796 3.920042 6.918783 7.314345 7.181532 0.000000 3.704387 4.968708 5.794217 6.798707 7.288568 5.508021 5.287339 8.721454 4.777354 3.399756 2.233335 1.092126 2.190144 6.902491 7.624525 6.689014 7.411153 4.890445 6.333858 8.840271 9.212569 9.410087 2.649995 0.000000 2.499567 6.516853 5.512170 7.624647 8.229740 6.628132 6.139449 9.432440 4.994481 3.599146 3.410436 2.236650 1.089205 7.329084 8.510343 7.543145 8.679772 6.068774 7.016916 9.233107 9.984951 10.199438 4.400181 2.666205 0.000000 C10H12O2S 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 0 184.17079999999993 AuxInfo=1/0/N:8,5,12,4,11,13,7,6,9,10,2,3,1/CRV:3.3,5.3,6.3,8.3,9.3,10.3,11.1,12.1/rA:25SO1O1CCC3CCC3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;s2s4;s6;s5;s3s7;s1s9;s10;s11;s1s12;s4;s4;s5;s5;s7;s7;s8;s8;s8;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.2780124 0.3393586 0.3163222 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= 5671 NPrTT= 28274 LenC2= 5158 LenP2D= 17071. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 1.77D-03 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 156 157 157 157 157 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -935.583052539501 -935.484740968950 0.098311570552 -935.854365146866 -0.369624177917 -935.898394433861 -0.044029286995 -935.963540570536 -0.065146136675 -935.974859150185 -0.011318579649 -935.977107594530 -0.002248444345 -935.977293270017 -0.000185675487 -935.977321446863 -0.000028176846 -935.977322654794 -0.000001207930 -935.977301795631 0.000020859162 -935.977301959720 -0.000000164089 -935.977301902943 0.000000056778 -935.977301971523 -0.000000068580 -935.977301973694 -0.000000002171 -935.977301973877 -0.000000000183 -935.977301973937 -0.000000000060 -935.977301973936 0.000000000002 -935.977301974 18 9.322829289419e+02 -3.879687959499e+03 1.171507589037e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=89431042. IVT= 99544 IEndB= 99544 NGot= 402653184 MDV= 315387435 LenX= 315387435 LenY= 315360750 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= 13203 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= 402652768 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=89339001. 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= 13203 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= 7.33D-15 1.28D-09 XBig12= 3.85D+02 1.26D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 7.33D-15 1.28D-09 XBig12= 1.51D+02 2.23D+00. 75 vectors produced by pass 2 Test12= 7.33D-15 1.28D-09 XBig12= 5.72D-01 7.71D-02. 75 vectors produced by pass 3 Test12= 7.33D-15 1.28D-09 XBig12= 4.07D-04 1.50D-03. 51 vectors produced by pass 4 Test12= 7.33D-15 1.28D-09 XBig12= 4.80D-08 1.94D-05. 5 vectors produced by pass 5 Test12= 7.33D-15 1.28D-09 XBig12= 4.83D-12 3.44D-07. 2 vectors produced by pass 6 Test12= 7.33D-15 1.28D-09 XBig12= 1.37D-15 5.82D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 358 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 129.95 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 164.553 10.231 133.822 -21.788 -0.401 91.483 266.062 33.086 351.412 -65.451 -1.259 156.891 (Enter /mnt/data/applications/G09/g09/l716.exe) PT917.800S 2018-02-13T16:13:46.000+01:00 -88.13443 -18.77078 -18.76422 -10.00823 -10.00515 -9.95237 -9.95155 -9.93371 -9.93044 -9.92314 -9.91197 -9.89663 -9.88545 -7.73558 -5.75728 -5.75249 -5.74757 -0.96695 -0.95860 -0.82381 -0.73497 -0.71482 -0.69094 -0.68063 -0.63770 -0.57859 -0.54228 -0.52203 -0.49375 -0.48386 -0.46139 -0.43465 -0.42214 -0.40975 -0.40151 -0.38707 -0.37235 -0.36925 -0.36535 -0.35629 -0.35004 -0.34757 -0.32840 -0.32357 -0.31789 -0.31186 -0.29952 -0.28925 -0.24526 -0.23189 -0.22268 -0.21033 -0.11446 -0.07449 -0.02905 -0.00879 0.02403 0.03902 0.07954 0.08681 0.10756 0.11087 0.11687 0.12508 0.12778 0.13715 0.14721 0.15244 0.16012 0.16500 0.17525 0.18189 0.19379 0.21019 0.22203 0.22897 0.23588 0.24246 0.24960 0.26090 0.27233 0.27465 0.28135 0.28463 0.29506 0.30058 0.31633 0.32125 0.33290 0.34437 0.35534 0.35868 0.37213 0.38605 0.39192 0.39612 0.41424 0.42559 0.43345 0.43535 0.45637 0.47386 0.47981 0.48925 0.49209 0.49991 0.52805 0.55527 0.58459 0.59138 0.60130 0.62033 0.62686 0.65627 0.68803 0.74148 0.75252 0.76400 0.82026 0.83541 0.84519 0.85832 0.87330 0.90338 0.90846 0.92166 0.94281 0.98950 0.99804 1.02200 1.03101 1.05911 1.09305 1.10266 1.11343 1.12611 1.13671 1.15329 1.22843 1.23892 1.29892 1.36760 1.40736 1.64304 1.67972 5.07412 5.10431 5.21222 7.40993 22.31704 22.43210 22.46470 22.54053 22.55380 22.61514 22.63042 22.63825 22.66597 22.70982 41.51736 41.53718 191.66818 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 S O O C C C C C C C C C C H H H H H H H H H H H H 0.336074 -0.205964 -0.214154 -0.476898 -0.351131 0.226762 -0.616683 -0.688036 0.271820 -0.275204 -0.250028 -0.147358 -0.512577 0.261002 0.232837 0.213893 0.220687 0.260480 0.249528 0.212760 0.223466 0.206443 0.296682 0.253900 0.271698 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 S O O C C C C C C C C C C 0.336074 -0.205964 -0.214154 0.016941 0.083449 0.226762 -0.106675 -0.045366 0.271820 -0.275204 0.046654 0.106543 -0.240879 0.00000 1.91244524e-01 5.82389918e-01 1.37345941e-01 1.64553390e+02 1.02314247e+01 1.33821915e+02 -2.17878489e+01 -4.00775315e-01 9.14829714e+01 -16.5939 -7.6831 -1.5252 -0.0020 -0.0014 -0.0009 21.9757 36.6850 48.8256 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 21.3103 36.5654 48.7489 65.8091 88.3425 127.7578 144.8038 175.5698 185.4834 227.1015 297.9442 340.8298 400.1906 422.7588 448.5748 496.6198 538.8036 569.1697 602.1780 642.4419 695.2838 707.0760 727.6719 748.2300 822.0227 827.1668 853.5553 868.4369 903.8751 916.2161 930.6803 959.3191 1048.1321 1061.1479 1072.5375 1081.6579 1094.6961 1122.9307 1172.3995 1209.1129 1229.4400 1243.7383 1275.9905 1281.7395 1300.5957 1345.1929 1358.2285 1394.6674 1428.0682 1451.4705 1457.6073 1471.0571 1478.6257 1484.5726 1519.8343 1571.7612 1626.2889 2953.1243 2974.4754 2998.9458 3001.6950 3035.5821 3047.2910 3075.2568 3077.8503 3111.8239 3172.9339 3190.3714 3233.0602 5.1165 4.8533 1.7491 6.0824 3.5594 4.4602 5.1799 4.7434 5.0261 1.0943 7.4675 3.4330 2.5961 5.5032 5.5834 4.0091 3.7195 3.1605 3.3282 7.3855 5.9392 2.2859 1.1787 1.6963 3.2424 3.2340 1.3091 1.7373 2.4500 2.7814 1.5201 1.9164 1.9802 2.0368 1.8941 1.5229 1.2163 2.0922 1.8495 1.3691 1.4979 1.3879 1.6745 1.3828 1.5484 2.4164 1.7573 1.2152 1.0962 5.1933 1.1379 1.0576 1.0424 1.0724 5.5613 9.1332 8.1547 1.0626 1.0361 1.0927 1.0632 1.0574 1.1001 1.1008 1.0998 1.1060 1.0915 1.0969 1.1002 0.0014 0.0038 0.0024 0.0155 0.0164 0.0429 0.0640 0.0861 0.1019 0.0333 0.3906 0.2350 0.2450 0.5795 0.6619 0.5826 0.6362 0.6032 0.7111 1.7960 1.6916 0.6733 0.3677 0.5595 1.2909 1.3037 0.5619 0.7720 1.1793 1.3757 0.7758 1.0391 1.2817 1.3513 1.2837 1.0498 0.8588 1.5544 1.4978 1.1793 1.3340 1.2649 1.6063 1.3385 1.5432 2.5762 1.9101 1.3926 1.3172 6.4463 1.4244 1.3484 1.3428 1.3925 7.5686 13.2937 12.7073 5.4599 5.4011 5.7900 5.6444 5.7407 6.0189 6.1336 6.1386 6.3102 6.4744 6.5779 6.7755 1.9800 3.3634 1.3130 1.6636 5.1954 0.4335 1.3986 2.2410 9.8686 0.0935 1.6173 1.0386 2.4525 2.4346 2.2161 0.6279 7.3287 7.7545 27.2836 2.7856 8.2192 3.1772 98.6497 1.9103 21.2653 3.6540 12.8216 5.2087 26.5951 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