Gaussian 09 GINC-KIMIK2031 CBGUSER 000173964 EM64L-G09RevD.01 15-Sep-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 193.60969999999992 0 1 AuxInfo=1/0/N:10,12,11,9,7,6,5,8,1,4,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1/rA:18ClSO1NC3C3C3C3C3CC3C3HHHHHH/rB:;;;s4;s2s5;s1s5;s2s3s4;s6;s4;s7;s9s11;s10;s10;s10;s9;s11;s12;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13547.inp" -scrdir="/scratch/" chk=000173964.chk nprocshared=4 mem=7GB #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 000173964 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 35 32 16 14 12 12 12 12 12 12 12 12 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 0 0 0 0 0 0 0 0 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 (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 1 2 2 3 4 4 4 5 5 6 7 9 9 10 10 10 11 11 12 7 6 8 8 5 8 10 6 7 9 11 12 16 13 14 15 12 17 18 1.7257 1.7702 1.7793 1.2223 1.4136 1.3931 1.4463 1.395 1.3898 1.3863 1.3974 1.3956 1.0851 1.0955 1.0929 1.0929 1.4016 1.0881 1.0866 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 5 5 8 4 4 6 2 2 5 1 1 5 2 2 3 6 6 12 4 4 4 13 13 14 7 7 12 9 9 11 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 8 8 10 10 6 7 7 5 9 9 5 11 11 3 4 4 12 16 16 13 14 15 14 15 15 12 17 17 11 18 18 91.7355 115.1302 122.4348 122.4351 112.8762 126.6726 120.4512 110.8588 127.728 121.4131 126.5571 114.8264 118.6161 121.6919 109.3993 128.9089 118.3912 121.424 120.1849 109.4628 110.2671 110.2733 106.6925 106.689 113.2795 120.6329 121.0702 118.2969 120.4955 119.8037 119.7008 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 6 6 8 8 10 10 5 5 10 10 5 5 5 8 8 8 4 4 7 7 4 4 6 6 2 2 5 5 1 1 5 5 6 6 16 16 7 7 17 17 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 11 11 11 11 6 6 8 8 5 5 5 5 8 8 8 8 10 10 10 10 10 10 6 6 6 6 7 7 7 7 9 9 9 9 11 11 11 11 12 12 12 12 12 12 12 12 5 9 3 4 6 7 6 7 2 3 2 3 13 14 15 13 14 15 2 9 2 9 1 11 1 11 12 16 12 16 12 17 12 17 11 18 11 18 9 18 9 18 0.0221 179.9915 179.9552 -0.0168 0.0093 -179.985 -179.9966 0.0092 0.0077 -179.9617 -179.9865 0.0441 -179.9127 63.007 -62.8329 0.0811 -116.9993 117.1609 -0.0218 -179.9935 179.9729 0.0012 -0.2194 -179.9976 179.7867 0.0085 -179.9771 0.0273 -0.0106 179.9938 -179.8125 0.1471 -0.0088 179.9508 0.0102 -179.9857 -179.9941 0.01 -0.0006 179.9953 -179.9613 0.0345 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 102 108 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 18 18 18 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= 4278 NPrTT= 21178 LenC2= 3954 LenP2D= 13435. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 5.77D-04 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01079 0.01227 0.01392 0.01504 0.01815 0.01906 0.01996 0.02092 0.02113 0.02118 0.02181 0.02197 0.02213 0.07377 0.07922 0.13966 0.15877 0.16000 0.16004 0.16025 0.16057 0.17253 0.22178 0.23727 0.24082 0.24993 0.25000 0.25261 0.26435 0.28060 0.30916 0.33479 0.34350 0.34483 0.34735 0.35041 0.35228 0.35466 0.38876 0.41167 0.42751 0.44357 0.45365 0.45876 0.46897 0.51534 0.57041 0.87124 RFO step: Lambda=-1.83809723D-06. 1 2 0.00048914 0.00000050 0.00000056 0.00000032 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 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 3.45927 3.42260 3.53435 2.35874 2.67259 2.66500 2.79815 2.70521 2.67875 2.65265 2.66276 2.66810 2.06672 2.07956 2.08056 2.08053 2.66843 2.06647 2.06706 1.56628 2.03052 2.20752 2.04514 1.97048 2.27285 2.03985 1.95378 2.18516 2.14424 2.14718 2.02355 2.11245 2.17189 1.90372 2.20758 2.07068 2.10301 2.10949 1.86479 1.93317 1.93311 1.91285 1.91290 1.90661 2.10377 2.07469 2.10472 2.09536 2.09910 2.08872 -0.00019 3.14153 3.14104 0.00023 0.00007 3.14148 3.14145 -0.00033 -0.00021 -3.14100 3.14157 0.00078 -3.14080 1.05998 -1.05837 0.00058 -2.08182 2.08302 0.00012 3.14158 -3.14132 0.00014 -0.00006 -3.14159 3.14134 -0.00019 3.14143 -0.00012 -0.00002 -3.14156 -3.14143 0.00009 0.00010 -3.14156 -0.00007 3.14156 3.14147 -0.00008 0.00003 3.14158 -3.14149 0.00006 0.00024 -0.00017 0.00023 -0.00074 0.00020 -0.00022 -0.00007 0.00019 0.00010 0.00011 0.00017 0.00006 0.00005 0.00015 -0.00001 0.00000 0.00027 -0.00002 0.00001 0.00008 0.00013 -0.00011 -0.00002 -0.00009 0.00002 0.00007 -0.00002 0.00008 -0.00006 0.00019 -0.00016 -0.00003 -0.00006 -0.00010 0.00016 0.00005 -0.00003 -0.00003 -0.00001 -0.00004 -0.00003 -0.00003 -0.00003 0.00015 -0.00002 0.00011 -0.00009 -0.00001 -0.00001 0.00002 0.00001 0.00000 0.00003 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00003 0.00001 -0.00003 0.00000 0.00007 -0.00007 0.00000 0.00007 -0.00007 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00036 -0.00007 0.00032 -0.00027 -0.00031 -0.00013 0.00022 -0.00012 -0.00015 -0.00005 -0.00017 -0.00012 -0.00004 -0.00013 -0.00005 -0.00005 0.00007 -0.00008 -0.00003 -0.00005 0.00002 -0.00003 0.00001 0.00017 0.00014 -0.00031 -0.00006 -0.00004 0.00011 -0.00015 -0.00025 0.00040 -0.00018 -0.00008 0.00027 0.00007 -0.00001 -0.00006 0.00006 -0.00008 -0.00008 0.00007 0.00007 -0.00003 -0.00020 0.00012 0.00009 -0.00007 -0.00003 0.00010 -0.00001 0.00000 -0.00005 0.00002 0.00002 0.00001 0.00002 0.00001 -0.00003 0.00004 -0.00003 0.00004 -0.00002 -0.00009 0.00005 -0.00002 -0.00009 0.00005 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00064 -0.00057 0.00075 -0.00074 0.00045 -0.00047 -0.00029 0.00038 0.00016 0.00019 0.00034 0.00016 0.00013 0.00048 -0.00001 -0.00001 0.00055 -0.00002 0.00003 0.00029 0.00052 -0.00049 -0.00003 -0.00033 -0.00004 0.00038 0.00002 0.00033 -0.00035 0.00070 -0.00054 -0.00016 -0.00015 -0.00050 0.00065 0.00021 -0.00013 -0.00007 -0.00042 -0.00016 -0.00009 -0.00047 -0.00046 0.00153 -0.00008 0.00066 -0.00058 0.00001 -0.00008 0.00007 0.00067 0.00038 0.00192 -0.00097 -0.00061 -0.00038 -0.00051 -0.00029 0.00109 -0.00188 0.00100 -0.00197 -0.00028 0.00063 -0.00114 -0.00018 0.00073 -0.00104 -0.00021 0.00008 -0.00040 -0.00011 -0.00009 -0.00003 0.00015 0.00020 0.00028 0.00022 -0.00004 -0.00010 -0.00009 -0.00001 -0.00014 -0.00006 0.00011 0.00002 0.00017 0.00008 -0.00003 0.00007 -0.00011 -0.00002 0.00100 -0.00063 0.00107 -0.00101 0.00015 -0.00060 -0.00007 0.00026 0.00002 0.00014 0.00016 0.00005 0.00009 0.00035 -0.00006 -0.00006 0.00061 -0.00010 0.00001 0.00024 0.00055 -0.00053 -0.00002 -0.00016 0.00009 0.00007 -0.00004 0.00029 -0.00025 0.00055 -0.00079 0.00024 -0.00033 -0.00059 0.00092 0.00028 -0.00014 -0.00014 -0.00036 -0.00024 -0.00017 -0.00040 -0.00039 0.00150 -0.00028 0.00078 -0.00050 -0.00006 -0.00011 0.00017 0.00066 0.00037 0.00187 -0.00095 -0.00059 -0.00037 -0.00049 -0.00027 0.00106 -0.00183 0.00097 -0.00192 -0.00030 0.00054 -0.00109 -0.00020 0.00063 -0.00099 -0.00021 0.00007 -0.00039 -0.00012 -0.00007 -0.00002 0.00016 0.00021 0.00027 0.00021 -0.00005 -0.00011 -0.00009 -0.00002 -0.00014 -0.00006 0.00012 0.00002 0.00018 0.00008 -0.00003 0.00007 -0.00011 -0.00001 3.46027 3.42197 3.53542 2.35773 2.67273 2.66440 2.79808 2.70547 2.67876 2.65279 2.66292 2.66814 2.06681 2.07991 2.08050 2.08048 2.66904 2.06637 2.06707 1.56652 2.03107 2.20700 2.04512 1.97032 2.27295 2.03992 1.95374 2.18545 2.14399 2.14773 2.02276 2.11270 2.17156 1.90313 2.20850 2.07096 2.10287 2.10935 1.86443 1.93294 1.93294 1.91244 1.91250 1.90811 2.10349 2.07547 2.10422 2.09531 2.09899 2.08889 0.00047 -3.14128 -3.14028 -0.00072 -0.00052 3.14110 3.14096 -0.00060 0.00085 3.14035 -3.14064 -0.00114 -3.14110 1.06052 -1.05945 0.00038 -2.08119 2.08203 -0.00009 -3.14154 3.14147 0.00003 -0.00012 3.14158 3.14150 0.00002 -3.14149 0.00009 -0.00006 3.14152 -3.14152 0.00008 -0.00004 3.14156 0.00005 3.14159 -3.14153 0.00001 0.00000 -3.14154 3.14159 0.00005 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000736 0.000114 0.001791 0.000489 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.675567e-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 1 2 2 3 4 4 4 5 5 6 7 9 9 10 10 10 11 11 12 7 6 8 8 5 8 10 6 7 9 11 12 16 13 14 15 12 17 18 1.8306 1.8112 1.8703 1.2482 1.4143 1.4103 1.4807 1.4315 1.4175 1.4037 1.4091 1.4119 1.0937 1.1005 1.101 1.101 1.4121 1.0935 1.0938 -DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0007|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-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 6 5 5 8 4 4 6 2 2 5 1 1 5 2 2 3 6 6 12 4 4 4 13 13 14 7 7 12 9 9 11 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 8 8 10 10 6 7 7 5 9 9 5 11 11 3 4 4 12 16 16 13 14 15 14 15 15 12 17 17 11 18 18 89.7411 116.3404 126.4817 117.1779 112.9001 130.225 116.8749 111.9433 125.2007 122.856 123.0241 115.9411 121.0347 124.4399 109.075 126.4851 118.6415 120.4937 120.8649 106.8447 110.7627 110.7591 109.598 109.601 109.2407 120.5374 118.8711 120.5916 120.0555 120.2695 119.675 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0|-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 8 8 6 6 8 8 10 10 5 5 10 10 5 5 5 8 8 8 4 4 7 7 4 4 6 6 2 2 5 5 1 1 5 5 6 6 16 16 7 7 17 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 11 11 11 6 6 8 8 5 5 5 5 8 8 8 8 10 10 10 10 10 10 6 6 6 6 7 7 7 7 9 9 9 9 11 11 11 11 12 12 12 12 12 12 12 5 9 3 4 6 7 6 7 2 3 2 3 13 14 15 13 14 15 2 9 2 9 1 11 1 11 12 16 12 16 12 17 12 17 11 18 11 18 9 18 9 -0.0112 -180.0034 -180.0318 0.0129 0.0039 179.9933 179.9919 -0.0187 -0.0122 180.0337 -180.0013 0.0445 -179.9546 60.7324 -60.6399 0.0333 -119.2797 119.348 0.0067 -180.0009 180.0158 0.0083 -0.0033 180.0004 179.9857 -0.0106 -180.0095 -0.0069 -0.001 180.0017 -179.9907 0.0054 0.0059 180.0019 -0.0042 179.9982 -180.0069 -0.0044 0.0019 -180.0006 180.0059 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 193.60969999999992 AuxInfo=1/0/N:10,12,11,9,7,6,5,8,1,4,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1/rA:18ClSO1NC3C3C3C3C3CC3C3HHHHHH/rB:;;;s4;s2s5;s1s5;s2s3s4;s6;s4;s7;s9s11;s10;s10;s10;s9;s11;s12;/rC:;;;;;;;;;;;;;;;;;; 0.000000 5.383180 0.000000 5.574791 2.635377 0.000000 3.271660 2.598729 2.360848 0.000000 2.786824 2.614971 3.549786 1.413648 0.000000 4.057650 1.770211 3.744189 2.340404 1.394959 0.000000 1.725687 3.947922 4.826239 2.505305 1.389760 2.417102 0.000000 4.657202 1.779346 1.222290 1.393081 2.368908 2.547648 3.699144 0.000000 4.542058 2.838776 5.105928 3.645683 2.425583 1.386269 2.821865 3.925178 0.000000 2.957834 4.002574 2.948830 1.446282 2.506643 3.706932 3.021228 2.488703 4.917730 0.000000 2.637336 4.522710 5.943993 3.741802 2.396710 2.766084 1.397354 4.748817 2.428514 4.413264 0.000000 3.965946 4.089239 6.059466 4.182222 2.777180 2.389425 2.431683 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-2.65107 -1.46803 0.03906 0.00004 -0.11445 -0.10619 -0.00029 0.07478 -0.06628 -0.19596 -0.08137 -0.03615 -0.02634 -0.13784 -0.08188 -0.01798 -0.05213 -0.02874 -0.02850 -0.05633 -0.00742 -0.04220 -0.01931 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 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 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 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 0.74382 1.22404 0.97455 1.00928 1.09096 0.91991 1.80387 1.78264 1.80251 0.22661 0.22836 0.22751 0.94429 0.67450 0.91859 0.92955 0.51779 0.96268 0.74107 1.22730 0.97837 1.00611 1.09211 0.85321 1.79074 1.79759 1.80855 0.21136 0.20988 0.20883 0.61100 0.70230 0.83452 0.26276 0.49593 0.86935 1.13248 0.85921 0.97594 0.83141 1.05416 1.27965 1.06475 0.19096 0.39594 0.37197 1.15912 0.83106 0.82075 0.69546 0.95972 0.97581 1.17363 0.05710 0.10063 0.42529 1.17425 0.81394 0.76264 0.19442 0.84513 0.92307 0.85939 -0.17969 -0.33995 0.17444 1.17424 0.81392 0.73769 0.68828 0.90233 0.90559 0.84630 0.02811 0.03809 0.27777 1.17426 0.81394 0.74075 0.64879 0.95972 0.79488 0.87506 0.09694 -0.05247 0.26684 1.17438 0.81419 0.78466 0.35775 0.88815 0.87137 0.80383 0.07967 0.18974 0.20031 1.17432 0.81410 0.75182 0.51565 0.90662 0.95679 0.78009 -0.02407 0.17299 0.21798 1.17417 0.81436 0.73407 0.71164 0.98705 0.76435 0.97147 0.21687 0.07259 0.20474 1.17435 0.81407 0.75392 0.50614 0.92331 0.92811 0.77768 0.07041 0.04565 0.22989 1.17437 0.81416 0.75535 0.51088 0.94022 0.91755 0.76910 0.11595 -0.00515 0.24165 0.50845 0.22160 0.51294 0.23393 0.51295 0.23397 0.51694 0.22654 0.51424 0.22630 0.51783 0.23891 -3.6993 -0.7095 0.0017 3.7667 -90.8987 -77.2251 -85.0693 -7.6223 0.0096 -0.0044 -6.5010 7.1726 -0.6716 -7.6223 0.0096 -0.0044 -83.7750 23.5254 0.0544 0.8332 3.8922 0.0394 6.5714 1.9857 0.0090 0.0005 -1823.5515 -1326.2384 -98.4404 -146.1111 0.0225 -158.9388 -0.0709 -0.0658 -0.0896 -488.3902 -315.7318 -253.7090 -0.0537 0.0190 -35.3511 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 193.60969999999992 AuxInfo=1/0/N:10,12,11,9,7,6,5,8,1,4,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1/rA:18ClSO1NC3C3C3C3C3CC3C3HHHHHH/rB:;;;s4;s2s5;s1s5;s2s3s4;s6;s4;s7;s9s11;s10;s10;s10;s9;s11;s12;/rC:;;;;;;;;;;;;;;;;;; 0.000000 5.544354 0.000000 5.658877 2.774255 0.000000 3.359458 2.685292 2.374901 0.000000 2.861603 2.695803 3.589653 1.414272 0.000000 4.157353 1.811161 3.829287 2.371727 1.431536 0.000000 1.830569 4.028291 4.908269 2.568832 1.417533 2.427615 0.000000 4.764085 1.870297 1.248191 1.410255 2.399772 2.597634 3.773458 0.000000 4.662416 2.860382 5.208893 3.699543 2.490005 1.403720 2.835166 3.990746 0.000000 3.146521 4.098092 2.846108 1.480717 2.585129 3.798509 3.211910 2.467574 5.049998 0.000000 2.755570 4.596371 6.046628 3.818165 2.460576 2.791974 1.409071 4.836363 2.446311 4.613125 0.000000 4.094170 4.141988 6.174909 4.259392 2.857366 2.421538 2.449770 4.926799 1.411896 5.374167 1.412072 0.000000 4.229490 4.295821 2.305274 2.085159 3.430729 4.437907 4.254585 2.452023 5.784054 1.100454 5.637638 6.283030 0.000000 2.858023 4.701949 3.595446 2.135538 2.926196 4.211095 3.248442 3.197350 5.350458 1.100982 4.616574 5.509008 1.798870 0.000000 2.857053 4.702130 3.596513 2.135485 2.925572 4.210675 3.247463 3.197723 5.349846 1.100972 4.615534 5.508120 1.798895 1.795327 0.000000 5.755916 3.050463 5.699521 4.544733 3.476039 2.173609 3.928779 4.559111 1.093662 5.965289 3.442850 2.184920 6.601161 6.311346 6.310851 0.000000 2.823095 5.688490 7.021799 4.718802 3.440383 3.885438 2.160848 5.839444 3.440884 5.301560 1.093529 2.182070 6.375178 5.181650 5.180517 4.353700 0.000000 4.926236 5.035299 7.223680 5.352617 3.951111 3.418617 3.436495 5.977914 2.178737 6.455439 2.172515 1.093841 7.375217 6.554453 6.553516 2.524338 2.510141 0.000000 1.0230558 0.6601735 0.4022867 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= 146 146 146 146 146 MxSgAt= 18 MxSgA2= 18. 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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= 4278 NPrTT= 21178 LenC2= 3938 LenP2D= 13313. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 6.12D-04 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 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= 146 146 146 146 146 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -1295.52874536572 -1295.22556727763 0.303178088086 -1295.70017003215 -0.474602754513 -1295.74039870838 -0.040228676235 -1295.81285262713 -0.072453918752 -1295.81763541155 -0.004782784413 -1295.81827098834 -0.000635576794 -1295.81836165211 -0.000090663774 -1295.81836898038 -0.000007328265 -1295.81850136875 -0.000132388376 -1295.81850059358 0.000000775171 -1295.81850153800 -0.000000944419 -1295.81850172127 -0.000000183265 -1295.81850177829 -0.000000057022 -1295.81850178121 -0.000000002924 -1295.81850178151 -0.000000000296 -1295.81850178150 0.000000000005 -1295.81850178152 -0.000000000015 -1295.81850178 18 1.292330766644e+03 -4.795323777213e+03 1.339025801079e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62531825. IVT= 86074 IEndB= 86074 NGot= 939524096 MDV= 878646172 LenX= 878646172 LenY= 878623827 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.45542315e+00 -2.79126885e-01 6.58616593e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 17 16 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 -0.004090280 -0.047486207 -0.000024276 -0.002728059 0.042404624 -0.000022259 0.043614122 -0.015827889 0.000018607 -0.011660507 0.005466465 0.000016299 0.022096520 -0.022791765 0.000040884 -0.004467731 0.009892116 0.000071296 -0.019462295 0.027255848 -0.000117049 -0.014592894 -0.008633559 -0.000043486 -0.002419581 0.012928725 -0.000017571 0.019969928 -0.007422345 0.000001625 -0.010939140 0.007744654 0.000022400 -0.008475986 0.000905560 0.000047077 0.006355870 0.004651985 0.000001063 -0.004051628 -0.005897214 -0.000595391 -0.004070771 -0.005879760 0.000604261 0.000900036 0.006104264 -0.000010769 -0.001229611 -0.005329330 0.000006287 -0.004747992 0.001913828 0.000001004 0.047486207 0.013655165 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1295.83598093254 -1295.83600781819 -0.000026885647 -1295.83600245543 0.000005362753 -1295.83601189600 -0.000009440568 -1295.83601230700 -0.000000410997 -1295.83601235273 -0.000000045726 -1295.83601236951 -0.000000016787 -1295.83601237005 -0.000000000533 -1295.83601237018 -0.000000000135 -1295.83601237018 -0.000000000003 -1295.83601237019 -0.000000000003 -1295.83601237 11 1.291403069931e+03 -4.754724039482e+03 1.319322265142e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62531825. IVT= 86074 IEndB= 86074 NGot= 939524096 MDV= 878646172 LenX= 878646172 LenY= 878623827 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.723120 -88.127612 -18.771956 -14.083176 -10.040961 -9.992285 -9.991335 -9.967670 -9.944579 -9.936655 -9.935804 -9.932643 -9.202215 -7.729230 -7.028157 -7.014084 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-0.02827 -0.00002 -0.10406 -0.01429 0.06471 0.04993 -0.00002 0.00579 0.00015 -0.09596 0.08553 0.02948 0.04730 -0.00006 -0.00292 0.00015 -0.04607 -0.00643 -0.06875 -0.05263 -0.04131 0.23168 0.02994 0.05588 -0.09128 0.16359 -0.05842 0.00015 0.19751 -0.75445 -0.47163 0.78846 0.19155 0.12063 0.89284 0.28792 -0.01612 0.00000 0.01265 0.00053 0.00000 -0.00556 -0.01049 0.00667 0.00332 0.02029 -0.00021 0.01250 0.00757 0.00295 -0.00117 -0.00095 0.01400 0.00114 0.00071 0.00147 0.00084 0.00005 0.00018 0.00015 0.00072 0.00035 -0.00170 -0.00052 -0.00064 0.00003 0.00192 0.00206 0.00134 0.00143 0.00234 -0.00047 0.00000 0.00034 0.00059 0.00077 0.00000 -0.00708 0.00142 0.01067 -0.00478 0.01537 0.00419 -0.00674 0.00730 0.00413 0.01207 0.00247 0.00855 -0.09816 0.00006 -0.02907 -0.05527 -0.00749 -0.03888 -0.00003 0.06224 0.00019 0.06593 0.15338 0.01484 0.00001 -0.00003 0.04661 0.00001 -0.01609 0.00000 0.00000 -0.00004 -0.00003 -0.06185 -0.00024 -0.04706 0.12519 -0.00027 0.07159 0.14789 -1.01620 -0.37312 0.00346 0.20917 0.57187 0.00270 -0.52142 -0.57530 0.42022 0.00025 -0.24486 -0.51946 -0.00009 -0.47245 -0.38866 -0.98647 -0.00144 -0.49609 0.00262 0.00321 -2.08990 -1.40231 -0.09009 -0.64028 -0.19795 0.00028 -0.24185 0.99656 -0.00069 -0.91443 0.91493 0.07396 0.00046 -1.64804 -0.33108 0.32092 -0.43848 0.00037 2.65938 0.00159 -0.93795 1.64901 0.25144 0.50681 -0.00008 -0.22466 0.00233 -0.57955 0.30869 -0.22015 -0.15653 -0.62575 -1.02710 0.65574 -0.34904 -0.36588 -0.89888 -0.50520 -0.00032 0.41616 1.92418 1.86062 -2.72764 -0.69764 -0.61029 -2.63413 -1.50245 0.02206 0.00001 -0.09131 -0.10141 -0.00001 0.06493 -0.05439 -0.17844 -0.08667 -0.04049 -0.01557 -0.12638 -0.06710 -0.03369 -0.05502 -0.04559 -0.03570 -0.04371 -0.00837 -0.03802 -0.02039 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 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 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 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 0.74384 1.22401 0.97480 1.00984 1.09065 0.92613 1.80332 1.78143 1.80269 0.22698 0.22902 0.22783 0.93312 0.65151 0.91695 0.95274 0.56309 0.98153 0.74110 1.22725 0.97912 1.00592 1.09396 0.87579 1.79015 1.79569 1.80868 0.21166 0.21075 0.20917 0.59924 0.67012 0.83099 0.29459 0.51967 0.88903 1.13254 0.85914 0.97977 0.84672 1.04506 1.26141 1.06629 0.20656 0.39797 0.38256 1.15918 0.83105 0.82145 0.71373 0.95117 0.96616 1.16483 0.06104 0.11499 0.42487 1.17430 0.81402 0.76025 0.24858 0.84228 0.90487 0.85079 -0.19074 -0.33296 0.18178 1.17435 0.81395 0.73641 0.71266 0.88230 0.88438 0.83541 0.05512 0.03534 0.28249 1.17444 0.81396 0.73849 0.69144 0.93793 0.74245 0.86554 0.04718 -0.02845 0.26516 1.17453 0.81419 0.78094 0.40384 0.86584 0.84436 0.78040 0.07087 0.16261 0.20207 1.17436 0.81413 0.75214 0.52900 0.89686 0.94955 0.77601 -0.01903 0.16433 0.22283 1.17424 0.81437 0.73532 0.71304 0.97269 0.75335 0.96815 0.20206 0.07729 0.21137 1.17438 0.81411 0.75487 0.51589 0.91875 0.92148 0.77615 0.07665 0.03345 0.23318 1.17440 0.81419 0.75503 0.52346 0.93436 0.90830 0.76764 0.11120 0.00187 0.24464 0.50466 0.22673 0.50921 0.23715 0.50921 0.23717 0.51268 0.23447 0.51052 0.23138 0.51376 0.24478 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl S O N C C C C C C C C H H H H H H -0.039485 0.247115 -0.178024 -0.208468 0.746819 -0.412419 -0.248143 -0.099630 -0.260187 -0.621861 -0.218909 -0.235080 0.268617 0.253638 0.253616 0.252851 0.258093 0.241457 0.00000 -1.36770869e+00 -1.26358845e-01 3.81517193e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.4764 -0.3212 0.0010 3.4912 -89.7108 -77.5902 -85.9725 -8.1050 0.0044 -0.0039 -5.2863 6.8343 -1.5480 -8.1050 0.0044 -0.0039 -78.3738 27.9286 -0.0327 4.0143 6.8428 -0.0068 8.3121 2.5619 -0.0141 -0.0013 -1879.3777 -1390.8891 -100.0894 -142.1217 0.0016 -160.7142 0.0964 -0.0382 0.1270 -510.4474 -330.7900 -267.3158 0.0241 0.0012 -34.7051 0 -1295.8360124 3.872E-9 2.297E-4 -3.9302498,5.0811382,-1.1508884,-6.0258549,0.0032802,-0.0028741 C01 [X(C8H6Cl1N1O1S1)] -1.3677087 -0.1263588 0.0003815 @ -0.000106730 -0.000237086 0.000000960 -0.000269227 0.000077497 0.000021600 -0.000710662 0.000220932 0.000040335 0.000353128 0.000267022 0.000026366 -0.000260245 -0.000106851 -0.000007737 0.000334876 0.000325254 -0.000003026 0.000273906 0.000097357 0.000006559 0.000788282 -0.000661238 -0.000085032 -0.000072222 -0.000052860 0.000000358 -0.000425660 -0.000094876 0.000001259 -0.000109668 -0.000373827 -0.000002976 -0.000111539 0.000233881 0.000000715 0.000156935 -0.000004628 -0.000002937 0.000104294 0.000084506 -0.000080392 0.000109020 0.000080905 0.000082164 -0.000007904 0.000042969 0.000001711 -0.000037905 0.000086125 0.000000644 -0.000008679 0.000014918 -0.000000571 193.60969999999992 AuxInfo=1/0/N:10,12,11,9,7,6,5,8,1,4,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1/rA:18ClSO1NC3C3C3C3C3CC3C3HHHHHH/rB:;;;s4;s2s5;s1s5;s2s3s4;s6;s4;s7;s9s11;s10;s10;s10;s9;s11;s12;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000173964 EM64L-G09RevD.01 15-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C8H6ClNOS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 193.60969999999992 0 1 AuxInfo=1/0/N:10,12,11,9,7,6,5,8,1,4,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1/rA:18ClSO1NC3C3C3C3C3CC3C3HHHHHH/rB:;;;s4;s2s5;s1s5;s2s3s4;s6;s4;s7;s9s11;s10;s10;s10;s9;s11;s12;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14785.inp" -scrdir="/scratch/" chk=000173964-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 000173964 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 35 32 16 14 12 12 12 12 12 12 12 12 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 0 0 0 0 0 0 0 0 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 (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| 0.000845 0.000244 0.002866 0.000889 0.000450 0.000300 0.001800 0.001200 NO YES NO YES -2.971993e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 848.1626992510 148 336 148 51 51 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 18 18 18 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 193.60969999999992 AuxInfo=1/0/N:10,12,11,9,7,6,5,8,1,4,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1/rA:18ClSO1NC3C3C3C3C3CC3C3HHHHHH/rB:;;;s4;s2s5;s1s5;s2s3s4;s6;s4;s7;s9s11;s10;s10;s10;s9;s11;s12;/rC:;;;;;;;;;;;;;;;;;; 0.000000 5.544354 0.000000 5.658877 2.774255 0.000000 3.359457 2.685292 2.374902 0.000000 2.861602 2.695803 3.589653 1.414272 0.000000 4.157352 1.811160 3.829287 2.371727 1.431536 0.000000 1.830568 4.028290 4.908269 2.568831 1.417532 2.427615 0.000000 4.764084 1.870297 1.248191 1.410255 2.399772 2.597634 3.773457 0.000000 4.662416 2.860382 5.208894 3.699543 2.490006 1.403721 2.835166 3.990746 0.000000 3.146521 4.098093 2.846108 1.480717 2.585129 3.798509 3.211910 2.467574 5.049999 0.000000 2.755570 4.596370 6.046628 3.818165 2.460575 2.791974 1.409071 4.836362 2.446311 4.613125 0.000000 4.094170 4.141988 6.174909 4.259392 2.857366 2.421538 2.449771 4.926799 1.411896 5.374168 1.412073 0.000000 4.229489 4.295821 2.305274 2.085158 3.430729 4.437906 4.254584 2.452022 5.784054 1.100453 5.637638 6.283030 0.000000 2.858024 4.701949 3.595446 2.135538 2.926197 4.211095 3.248442 3.197350 5.350459 1.100983 4.616574 5.509009 1.798870 0.000000 2.857052 4.702130 3.596513 2.135485 2.925572 4.210675 3.247463 3.197723 5.349847 1.100971 4.615534 5.508121 1.798895 1.795327 0.000000 5.755915 3.050462 5.699521 4.544733 3.476038 2.173609 3.928778 4.559111 1.093662 5.965289 3.442850 2.184920 6.601160 6.311346 6.310851 0.000000 2.823095 5.688490 7.021799 4.718802 3.440383 3.885438 2.160849 5.839444 3.440884 5.301561 1.093529 2.182070 6.375177 5.181650 5.180518 4.353699 0.000000 4.926236 5.035298 7.223681 5.352617 3.951111 3.418618 3.436495 5.977914 2.178736 6.455440 2.172516 1.093841 7.375216 6.554453 6.553517 2.524338 2.510141 0.000000 C8H6ClNOS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 193.60969999999992 AuxInfo=1/0/N:10,12,11,9,7,6,5,8,1,4,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1/rA:18ClSO1NC3C3C3C3C3CC3C3HHHHHH/rB:;;;s4;s2s5;s1s5;s2s3s4;s6;s4;s7;s9s11;s10;s10;s10;s9;s11;s12;/rC:;;;;;;;;;;;;;;;;;; 1.0230557 0.6601736 0.4022867 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= 4278 NPrTT= 21178 LenC2= 3938 LenP2D= 13313. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 6.12D-04 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 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= 146 146 146 146 146 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -1295.56029040970 -1295.11140440363 0.448886006066 -1295.57759001169 -0.466185608060 -1295.80263505014 -0.225045038447 -1295.82161797078 -0.018982920639 -1295.83356191429 -0.011943943511 -1295.83559933265 -0.002037418355 -1295.83587548227 -0.000276149627 -1295.83588732564 -0.000011843370 -1295.83589470643 -0.000007380789 -1295.83589545066 -0.000000744229 -1295.83600698126 -0.000111530599 -1295.83600712543 -0.000000144175 -1295.83600696752 0.000000157915 -1295.83600718980 -0.000000222285 -1295.83600720082 -0.000000011020 -1295.83600720145 -0.000000000630 -1295.83600720157 -0.000000000113 -1295.83600720158 -0.000000000015 -1295.83600720159 -0.000000000009 -1295.83600720 20 1.291403096852e+03 -4.754724154861e+03 1.319322351556e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=62532065. IVT= 86314 IEndB= 86314 NGot= 402653184 MDV= 341775020 LenX= 341775020 LenY= 341752675 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= 11026 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= 18. Will process 19 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 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= 402652852 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=62451357. 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 8.68D-15 1.75D-09 XBig12= 3.97D+02 1.29D+01. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 8.68D-15 1.75D-09 XBig12= 1.08D+02 1.98D+00. 54 vectors produced by pass 2 Test12= 8.68D-15 1.75D-09 XBig12= 1.09D+00 1.82D-01. 54 vectors produced by pass 3 Test12= 8.68D-15 1.75D-09 XBig12= 9.77D-04 3.60D-03. 48 vectors produced by pass 4 Test12= 8.68D-15 1.75D-09 XBig12= 2.79D-07 7.72D-05. 13 vectors produced by pass 5 Test12= 8.68D-15 1.75D-09 XBig12= 3.20D-11 6.05D-07. 2 vectors produced by pass 6 Test12= 8.68D-15 1.75D-09 XBig12= 3.71D-15 7.89D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 279 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 119.35 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 160.345 -8.665 148.400 -0.003 0.002 49.302 341.063 -27.096 318.858 -0.013 0.007 73.186 (Enter /mnt/data/applications/G09/g09/l716.exe) PT585.300S 2017-09-15T21:49:47.000+02:00 -100.72312 -88.12760 -18.77196 -14.08318 -10.04096 -9.99229 -9.99133 -9.96767 -9.94458 -9.93665 -9.93581 -9.93264 -9.20222 -7.72922 -7.02816 -7.01408 -7.01385 -5.75130 -5.74745 -5.73944 -0.98859 -0.91500 -0.82444 -0.79406 -0.75054 -0.70623 -0.68239 -0.65701 -0.59202 -0.56264 -0.54228 -0.48643 -0.46870 -0.44358 -0.44290 -0.42194 -0.41693 -0.38923 -0.38009 -0.37443 -0.36542 -0.36286 -0.35586 -0.32953 -0.31764 -0.29306 -0.28578 -0.27452 -0.24580 -0.22514 -0.21160 -0.06785 -0.06110 -0.05287 -0.03031 -0.02149 0.02488 0.07490 0.07773 0.08907 0.11042 0.12090 0.13185 0.14160 0.15921 0.16319 0.18891 0.19875 0.20301 0.20686 0.23020 0.23884 0.25863 0.27683 0.29096 0.30736 0.30919 0.31897 0.32088 0.33768 0.33992 0.34369 0.36188 0.37865 0.38540 0.38651 0.39006 0.40622 0.41030 0.43032 0.45582 0.48602 0.49121 0.50835 0.52783 0.55094 0.56686 0.57458 0.58788 0.62162 0.63954 0.64195 0.66271 0.68770 0.69395 0.73138 0.74901 0.78175 0.81613 0.83961 0.87110 0.89198 0.90682 0.92219 0.95311 0.97962 1.01878 1.04594 1.06440 1.08952 1.11570 1.13568 1.14386 1.22086 1.23945 1.39896 1.46463 1.63051 5.08169 5.10675 5.20176 5.86391 5.89302 5.94309 7.46742 8.83092 22.23103 22.39696 22.52090 22.53443 22.55573 22.63264 22.64027 22.74999 31.48412 41.51424 191.73625 217.73606 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl S O N C C C C C C C C H H H H H H -0.039399 0.246918 -0.178019 -0.208550 0.746841 -0.412299 -0.248385 -0.099433 -0.260054 -0.621830 -0.218943 -0.235089 0.268640 0.253617 0.253595 0.252822 0.258108 0.241462 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 Cl S O N C C C C C C C C -0.039399 0.246918 -0.178019 -0.208550 0.746841 -0.412299 -0.248385 -0.099433 -0.007232 0.154022 0.039164 0.006373 0.00000 -1.26976981e+00 5.23711645e-01 4.45292040e-04 1.60345155e+02 -8.66549569e+00 1.48399839e+02 -3.12562876e-03 2.05008200e-03 4.93024350e+01 -7.7406 -0.0029 -0.0006 -0.0003 6.4490 10.6009 53.9466 105.1100 185.8785 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 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 53.9082 105.1031 185.8784 197.9659 200.4173 205.0937 290.4624 320.5914 362.2903 365.0051 418.8132 473.5218 488.3566 500.3008 537.8292 542.0914 610.1880 687.1601 716.3411 762.7172 767.4962 833.0351 889.8710 961.0463 973.1140 1035.3332 1072.2067 1122.5255 1122.9961 1157.4113 1195.1961 1267.3537 1306.0883 1378.8293 1419.9000 1435.3038 1461.8021 1481.3055 1483.0503 1566.9974 1597.9500 1661.0415 3017.4248 3119.5626 3130.2262 3153.0840 3167.1853 3182.5345 4.6994 9.0977 1.8004 16.5793 1.7143 4.3729 4.9228 6.0848 5.6559 6.4584 14.2424 12.1437 8.6462 5.3379 4.0649 5.8940 9.5282 7.2387 4.6622 9.2833 1.3515 5.3408 1.3497 1.3277 4.5396 3.8476 2.6528 1.2987 2.4959 1.4634 1.4955 2.2854 3.7890 4.8213 2.0206 1.7861 2.0283 1.1917 1.0434 7.0028 8.2204 11.0022 1.0325 1.1033 1.1021 1.0868 1.0928 1.0999 0.0080 0.0592 0.0367 0.3828 0.0406 0.1084 0.2447 0.3685 0.4374 0.5070 1.4719 1.6043 1.2149 0.7872 0.6928 1.0205 2.0902 2.0139 1.4096 3.1819 0.4690 2.1837 0.6297 0.7225 2.5328 2.4300 1.7968 0.9642 1.8545 1.1550 1.2586 2.1628 3.8082 5.4005 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