Gaussian 09 GINC-KIMIK2033 CBGUSER 000257707 EM64L-G09RevD.01 22-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 152.12739999999997 0 1 AuxInfo=1/0/N:7,10,6,5,9,8,4,2,3,1/CRV:5.3,6.3,7.1,9.1/rA:20SOO1O1CCCC3C3CHHHHHHHHHH/rB:;;;s1;s5;s5;s2s3s6;s1s4;s9;s5;s6;s6;s7;s7;s7;s10;s10;s10;s2;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18561.inp" -scrdir="/scratch/" chk=000257707.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000257707 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 32 16 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 2 3 4 5 5 5 6 6 6 7 7 7 9 10 10 10 5 9 8 20 8 9 6 7 11 8 12 13 14 15 16 10 17 18 19 1.8471 1.8077 1.3793 0.9942 1.2081 1.1973 1.5259 1.513 1.1186 1.4976 1.115 1.1225 1.106 1.0975 1.0991 1.4817 1.1028 1.1033 1.1033 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 8 1 1 1 6 6 7 5 5 5 8 8 12 5 5 5 14 14 15 2 2 3 1 1 4 9 9 9 17 17 18 1 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 9 20 6 7 11 7 11 11 8 12 13 12 13 13 14 15 16 15 16 16 3 6 6 4 10 10 17 18 19 18 19 19 104.2783 112.7252 108.1894 104.7968 108.4895 114.1179 109.9641 110.99 112.249 111.78 110.3042 109.1962 108.5157 104.4631 110.1058 113.3279 112.3975 106.8404 106.3495 107.4298 119.4036 109.1681 131.4277 120.9004 110.7465 128.351 112.4567 112.0978 111.2683 106.4237 107.1791 107.0771 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 5 5 20 20 1 1 1 7 7 7 11 11 11 1 1 1 6 6 6 11 11 11 5 5 12 12 13 13 1 1 1 4 4 4 1 1 1 1 1 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 9 9 5 5 5 9 9 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 6 7 11 4 10 3 6 8 12 13 8 12 13 8 12 13 14 15 16 14 15 16 14 15 16 2 3 2 3 2 3 17 18 19 17 18 19 67.5379 -170.3447 -51.7255 -5.5283 174.9608 0.9303 -179.3056 178.329 55.2345 -60.5262 62.1205 -60.974 -176.7347 -63.3433 173.5622 57.8016 178.1505 -62.2565 59.7857 -63.6849 55.9081 177.9503 61.2356 -179.1714 -57.1292 179.9569 -0.3171 -55.5071 124.2188 57.7899 -122.4842 57.4333 -62.4352 177.6876 -122.0317 118.0999 -1.7774 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 98 120 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 20 20 20 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= 3570 NPrTT= 17630 LenC2= 3334 LenP2D= 11293. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 3.68D-03 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00064 0.00515 0.00606 0.00726 0.00997 0.01952 0.01974 0.03079 0.03883 0.04162 0.04364 0.04902 0.05536 0.05665 0.05869 0.07529 0.07562 0.07889 0.09647 0.13127 0.15422 0.15810 0.16006 0.16055 0.16076 0.16304 0.16357 0.17693 0.19647 0.20326 0.23744 0.24386 0.25085 0.25435 0.25872 0.27938 0.28630 0.30607 0.31397 0.31930 0.32124 0.32706 0.33167 0.33342 0.33378 0.33592 0.33906 0.34114 0.35072 0.38029 0.48879 0.49677 0.93498 1.03188 RFO step: Lambda=-1.99683365D-06. 1 2 3 0.00157334 0.00000244 0.00000000 0.00000226 0.00000110 0.00000110 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 A32 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 3.62092 3.52084 2.64941 1.88202 2.36339 2.36388 2.91205 2.90193 2.08434 2.87059 2.08892 2.09054 2.08654 2.08906 2.08554 2.86668 2.08738 2.08829 2.08119 1.73624 1.90657 1.90180 1.87704 1.83339 1.99311 1.91005 1.94093 1.96785 1.94287 1.92275 1.89850 1.86440 1.86287 1.90442 1.94748 1.94000 1.89493 1.88561 1.88987 2.12833 1.92919 2.22543 2.13839 1.96558 2.17919 1.93119 1.92324 1.91302 1.87537 1.91357 1.90700 1.32346 -2.79067 -0.72167 -0.03241 3.10168 0.01599 -3.10415 -3.02032 1.12364 -0.93938 1.16395 -0.97527 -3.03829 -1.02450 3.11946 1.05645 3.08703 -1.10224 1.00930 -1.08346 1.01045 3.12200 1.08861 -3.10066 -0.98912 -3.00932 0.15521 -0.84543 2.31911 1.15937 -1.95928 0.96088 -1.11065 3.07331 -2.18842 2.02323 -0.07599 -0.00009 0.00019 0.00036 0.00009 0.00001 0.00022 0.00000 0.00031 0.00009 -0.00021 0.00002 -0.00002 -0.00007 -0.00002 -0.00012 0.00014 -0.00008 -0.00005 -0.00004 -0.00001 -0.00014 -0.00005 0.00017 -0.00005 -0.00008 0.00007 -0.00005 -0.00006 0.00004 0.00004 0.00000 -0.00002 0.00000 -0.00009 -0.00001 -0.00015 0.00005 0.00015 0.00006 -0.00018 0.00007 0.00012 -0.00019 0.00018 0.00001 -0.00010 -0.00016 -0.00001 0.00011 0.00009 0.00007 0.00001 -0.00002 -0.00001 -0.00004 -0.00001 0.00011 -0.00013 0.00007 0.00008 0.00003 -0.00006 -0.00005 -0.00010 0.00001 0.00003 -0.00003 0.00001 0.00001 -0.00003 0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00004 0.00011 -0.00014 0.00012 -0.00013 0.00011 -0.00014 -0.00007 -0.00005 -0.00003 -0.00004 -0.00002 0.00000 0.00017 0.00025 0.00011 0.00005 0.00001 0.00001 0.00007 0.00017 0.00010 -0.00007 0.00012 -0.00014 -0.00007 -0.00004 -0.00013 0.00007 -0.00004 -0.00009 -0.00004 -0.00040 -0.00018 -0.00015 0.00052 -0.00052 0.00002 0.00006 0.00002 -0.00004 -0.00007 0.00058 -0.00031 -0.00006 -0.00011 -0.00018 0.00005 -0.00020 0.00009 0.00026 0.00000 -0.00025 0.00011 0.00022 -0.00037 0.00041 -0.00005 -0.00040 -0.00004 0.00000 0.00010 0.00006 0.00029 -0.00010 0.00017 0.00018 -0.00049 -0.00059 0.00185 -0.00308 0.00259 0.00307 0.00288 0.00201 0.00250 0.00231 0.00192 0.00241 0.00221 -0.00033 -0.00030 -0.00041 -0.00012 -0.00010 -0.00020 -0.00001 0.00001 -0.00009 -0.00359 -0.00886 -0.00393 -0.00920 -0.00424 -0.00951 0.00326 0.00341 0.00308 0.00315 0.00330 0.00298 -0.00027 0.00049 0.00054 0.00011 0.00015 0.00035 -0.00014 0.00056 0.00003 -0.00029 -0.00010 0.00007 -0.00013 0.00004 -0.00007 0.00035 -0.00010 0.00001 -0.00009 0.00012 -0.00063 0.00017 0.00038 0.00018 -0.00014 -0.00001 -0.00053 -0.00012 0.00020 -0.00044 -0.00008 0.00003 0.00044 -0.00034 -0.00035 -0.00057 0.00029 0.00086 0.00017 -0.00031 0.00012 0.00020 -0.00007 0.00007 0.00001 -0.00017 -0.00077 -0.00021 0.00040 0.00061 0.00015 0.00071 0.00089 0.00055 -0.00109 -0.00015 0.00036 0.00030 -0.00213 -0.00208 -0.00247 -0.00265 -0.00260 -0.00299 -0.00183 -0.00179 -0.00217 -0.00053 -0.00061 -0.00103 -0.00013 -0.00021 -0.00063 -0.00068 -0.00076 -0.00118 0.00408 0.00403 0.00419 0.00414 0.00467 0.00462 -0.00584 -0.00574 -0.00532 -0.00487 -0.00478 -0.00435 -0.00010 0.00074 0.00064 0.00015 0.00016 0.00036 -0.00006 0.00073 0.00012 -0.00037 0.00002 -0.00007 -0.00020 0.00000 -0.00020 0.00042 -0.00014 -0.00008 -0.00013 -0.00028 -0.00082 0.00002 0.00090 -0.00035 -0.00011 0.00005 -0.00051 -0.00017 0.00013 0.00014 -0.00039 -0.00003 0.00033 -0.00053 -0.00029 -0.00077 0.00038 0.00112 0.00016 -0.00056 0.00023 0.00042 -0.00044 0.00048 -0.00003 -0.00057 -0.00081 -0.00020 0.00050 0.00067 0.00044 0.00062 0.00106 0.00073 -0.00158 -0.00074 0.00221 -0.00278 0.00046 0.00099 0.00042 -0.00064 -0.00010 -0.00068 0.00009 0.00062 0.00004 -0.00086 -0.00091 -0.00143 -0.00025 -0.00031 -0.00083 -0.00069 -0.00074 -0.00127 0.00049 -0.00483 0.00026 -0.00507 0.00043 -0.00489 -0.00258 -0.00233 -0.00224 -0.00172 -0.00147 -0.00137 3.62082 3.52157 2.65005 1.88217 2.36355 2.36425 2.91199 2.90266 2.08446 2.87023 2.08894 2.09048 2.08635 2.08906 2.08534 2.86710 2.08724 2.08821 2.08106 1.73596 1.90575 1.90183 1.87794 1.83304 1.99299 1.91010 1.94042 1.96768 1.94300 1.92290 1.89812 1.86437 1.86319 1.90389 1.94719 1.93923 1.89531 1.88673 1.89003 2.12778 1.92942 2.22585 2.13794 1.96606 2.17916 1.93062 1.92243 1.91281 1.87587 1.91424 1.90744 1.32408 -2.78961 -0.72094 -0.03399 3.10094 0.01820 -3.10693 -3.01986 1.12463 -0.93896 1.16331 -0.97537 -3.03897 -1.02441 3.12008 1.05649 3.08618 -1.10315 1.00787 -1.08371 1.01015 3.12117 1.08792 -3.10141 -0.99039 -3.00883 0.15038 -0.84517 2.31404 1.15980 -1.96418 0.95830 -1.11298 3.07107 -2.19014 2.02176 -0.07737 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000364 0.000102 0.005705 0.001573 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.841559e-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 1 2 2 3 4 5 5 5 6 6 6 7 7 7 9 10 10 10 5 9 8 20 8 9 6 7 11 8 12 13 14 15 16 10 17 18 19 1.9161 1.8631 1.402 0.9959 1.2507 1.2509 1.541 1.5356 1.103 1.5191 1.1054 1.1063 1.1042 1.1055 1.1036 1.517 1.1046 1.1051 1.1013 -DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0004|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 5 8 1 1 1 6 6 7 5 5 5 8 8 12 5 5 5 14 14 15 2 2 3 1 1 4 9 9 9 17 17 18 1 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 9 20 6 7 11 7 11 11 8 12 13 12 13 13 14 15 16 15 16 16 3 6 6 4 10 10 17 18 19 18 19 19 99.4792 109.2382 108.9654 107.5464 105.0452 114.1966 109.4378 111.2071 112.7495 111.3183 110.1656 108.7762 106.8224 106.7344 109.1151 111.5824 111.1539 108.5714 108.0377 108.2816 121.9446 110.5346 127.5076 122.5206 112.6195 124.8584 110.6489 110.1937 109.6078 107.4508 109.6396 109.2632 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-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 = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001 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 9 9 9 5 5 20 20 1 1 1 7 7 7 11 11 11 1 1 1 6 6 6 11 11 11 5 5 12 12 13 13 1 1 1 4 4 1 1 1 1 1 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 9 5 5 5 9 9 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 6 7 11 4 10 3 6 8 12 13 8 12 13 8 12 13 14 15 16 14 15 16 14 15 16 2 3 2 3 2 3 17 18 19 17 18 75.8286 -159.8938 -41.3488 -1.857 177.7132 0.9164 -177.8548 -173.0519 64.3799 -53.8224 66.6894 -55.8788 -174.0812 -58.6996 178.7322 60.5298 176.8738 -63.1538 57.8288 -62.0776 57.8947 178.8773 62.3727 -177.655 -56.6724 -172.4214 8.8931 -48.4396 132.8749 66.4267 -112.2588 55.0544 -63.6356 176.0876 -125.3873 115.9227 -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 = 0.0001|-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 = 0.0|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 152.12739999999997 AuxInfo=1/0/N:7,10,6,5,9,8,4,2,3,1/CRV:5.3,6.3,7.1,9.1/rA:20SOO1O1CCCC3C3CHHHHHHHHHH/rB:;;;s1;s5;s5;s2s3s6;s1s4;s9;s5;s6;s6;s7;s7;s7;s10;s10;s10;s2;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 5.077335 0.000000 4.731671 2.235649 0.000000 2.631386 4.829927 4.945409 0.000000 1.847058 3.709917 2.919025 2.980274 0.000000 2.738522 2.345554 2.469167 3.074059 1.525879 0.000000 2.669884 4.318739 3.087798 4.454421 1.513014 2.550342 0.000000 4.121800 1.379256 1.208133 4.210103 2.510306 1.497612 3.064076 0.000000 1.807650 5.387595 5.396968 1.197330 2.885507 3.301244 4.176121 4.659199 0.000000 2.713037 6.757676 6.858896 2.414656 4.223583 4.684873 5.339643 6.096398 1.481694 0.000000 2.444033 4.052881 2.939669 2.812910 1.118583 2.178316 2.180118 2.800696 2.983594 4.362495 0.000000 2.900053 2.573178 3.177588 3.670261 2.198655 1.115000 2.852025 2.141066 3.661310 4.856687 3.119342 0.000000 2.929077 2.583387 3.167019 2.309333 2.185629 1.122490 3.512457 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0.45151 0.08733 -0.06946 0.27656 -0.39920 0.22919 0.04363 0.02971 0.04489 0.01247 -0.07739 -0.29185 -0.04538 0.06701 -0.38491 -0.08316 0.03539 -0.47483 -1.14507 0.04747 0.23332 -0.38995 -1.12279 1.20089 0.63103 -0.05904 -0.17522 0.02511 -0.06418 0.27521 -0.18908 0.22048 -0.02063 0.30849 0.09691 -0.15084 -0.60426 0.18868 -0.00224 0.33980 0.01085 -0.00083 0.00117 -0.05578 -0.00021 0.01180 -0.04890 0.00310 0.04607 -0.05654 -0.00107 -0.00076 0.00099 -0.01177 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 O 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 H 1S 2S 12 H 1S 2S 13 H 1S 2S 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 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 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 O 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|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 0.74105 1.22733 0.97777 1.00791 1.07360 0.85695 1.79359 1.79811 1.80520 0.21155 0.21055 0.21010 0.63995 0.69919 0.78273 0.42140 0.55301 0.81674 1.13231 0.85943 0.94999 0.87872 1.05968 1.18634 1.22039 0.26824 0.41763 0.44697 1.13245 0.85924 0.97354 0.83163 1.21785 1.11930 1.07692 0.36370 0.37111 0.26658 1.13245 0.85922 0.97474 0.83410 1.24207 1.15002 1.01942 0.34730 0.25871 0.32819 1.17435 0.81413 0.71798 0.71662 0.79449 0.90361 0.91330 0.07994 0.05948 0.22037 1.17421 0.81416 0.72358 0.63151 0.85757 0.93144 0.91136 0.08623 0.17836 0.15194 1.17418 0.81433 0.72080 0.69983 0.93349 0.86496 0.93487 0.22696 0.12496 0.21307 1.17462 0.81393 0.81268 0.20657 0.90110 0.75329 0.80316 0.12551 0.11955 0.11162 1.17458 0.81398 0.79904 0.40189 0.91517 0.85883 0.73661 0.06358 0.08415 0.17141 1.17415 0.81429 0.72585 0.70870 0.87274 0.95369 0.93184 0.12028 0.24516 0.19650 0.50306 0.19865 0.49934 0.23547 0.49388 0.19163 0.50436 0.22422 0.51126 0.26703 0.51052 0.25385 0.50237 0.24181 0.50196 0.23927 0.50375 0.24181 0.47205 0.15213 -1.1586 0.4609 -1.4311 1.8981 -55.1654 -69.8827 -68.9805 -2.8047 -1.3482 0.5931 9.5108 -5.2065 -4.3043 -2.8047 -1.3482 0.5931 7.2905 -25.1486 30.9239 22.5640 -36.8934 -13.2645 -4.8791 -8.3372 13.1029 -8.0995 -1632.4640 -590.0791 -213.8980 -85.0046 -117.7284 -2.5587 -27.4120 -82.2919 -35.9275 -404.6371 -388.2182 -135.8710 -6.5768 -23.8170 9.2167 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 152.12739999999997 AuxInfo=1/0/N:7,10,6,5,9,8,4,2,3,1/CRV:5.3,6.3,7.1,9.1/rA:20SOO1O1CCCC3C3CHHHHHHHHHH/rB:;;;s1;s5;s5;s2s3s6;s1s4;s9;s5;s6;s6;s7;s7;s7;s10;s10;s10;s2;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 5.218059 0.000000 4.787232 2.320610 0.000000 2.746273 5.043154 4.621735 0.000000 1.916110 3.773256 2.914074 2.971360 0.000000 2.822298 2.401509 2.486988 3.239517 1.540990 0.000000 2.793530 4.368275 3.225680 4.446862 1.535633 2.583146 0.000000 4.225479 1.402008 1.250653 4.182222 2.548057 1.519052 3.158649 0.000000 1.863147 5.549926 5.205469 1.250914 2.884210 3.407133 4.217657 4.661003 0.000000 2.818979 6.924197 6.720136 2.456661 4.295460 4.809482 5.493665 6.129391 1.516983 0.000000 2.446481 4.109110 2.805052 2.560691 1.102985 2.173128 2.190927 2.785261 2.805210 4.268060 0.000000 3.051655 2.568450 3.231536 4.035026 2.198895 1.105410 2.832096 2.147187 3.951478 5.185940 3.101553 0.000000 2.935636 2.677059 3.108875 2.571081 2.184915 1.106268 3.527828 2.122270 2.913856 4.248507 2.517713 1.774818 0.000000 3.789134 4.052364 2.573840 5.001055 2.165135 2.843526 1.104151 2.842727 5.005282 6.379501 2.534440 3.186544 3.863176 0.000000 3.008047 4.520507 3.865624 5.070322 2.197536 2.849809 1.105485 3.552070 4.670849 5.822303 3.115766 2.651616 3.831934 1.794087 0.000000 2.950026 5.422732 4.048012 4.730581 2.190736 3.536916 1.103618 4.150359 4.384131 5.518900 2.529059 3.844051 4.358668 1.786549 1.790387 0.000000 2.978310 7.050078 7.141044 3.197332 4.633589 4.972315 5.759982 6.395262 2.168679 1.104593 4.847306 5.118147 4.418799 6.707958 5.884443 5.870346 0.000000 3.047568 7.675809 7.214189 3.144835 4.634123 5.434390 5.628253 6.748382 2.163281 1.105076 4.552377 5.821467 5.036640 6.560108 5.985785 5.435162 1.781415 0.000000 3.790870 7.317371 7.170246 2.602727 5.036206 5.402406 6.347103 6.601931 2.153006 1.101319 4.853750 5.869594 4.676095 7.149398 6.752311 6.408680 1.802990 1.799200 0.000000 6.088319 0.995920 2.394989 5.762424 4.506527 3.271438 4.968887 1.969169 6.376954 7.784866 4.707494 3.510864 3.562221 4.457207 5.187399 5.991669 7.973166 8.519368 8.130696 0.000000 1.8878661 0.5870698 0.5068515 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= 127 127 127 127 127 MxSgAt= 20 MxSgA2= 20. 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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= 3570 NPrTT= 17630 LenC2= 3324 LenP2D= 11193. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 4.09D-03 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 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= 127 127 127 127 127 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -857.414731722229 -857.250762145545 0.163969576683 -857.620325689936 -0.369563544391 -857.658976412749 -0.038650722813 -857.727671414453 -0.068695001703 -857.731396990371 -0.003725575919 -857.731771057961 -0.000374067589 -857.731808743237 -0.000037685277 -857.731812545786 -0.000003802548 -857.731902380021 -0.000089834235 -857.731902136962 0.000000243059 -857.731902529990 -0.000000393027 -857.731902563324 -0.000000033335 -857.731902593963 -0.000000030639 -857.731902594933 -0.000000000970 -857.731902594973 -0.000000000040 -857.731902594957 0.000000000016 -857.731902594968 -0.000000000010 -857.731902595 18 8.552581316457e+02 -3.274392029863e+03 9.355448131360e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=35227454. IVT= 69278 IEndB= 69278 NGot= 939524096 MDV= 905369923 LenX= 905369923 LenY= 905353098 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= 8256 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.55829592e-01 1.81332825e-01 -5.63028029e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 8 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.015281172 0.029213580 -0.010647277 0.005828979 -0.019862128 -0.022783190 0.022004402 0.032126450 0.058781293 0.034118449 -0.076818456 0.035430792 0.002258179 -0.009757038 0.009950476 -0.008234511 -0.008883839 -0.006716520 0.015548922 0.013615381 0.009610057 -0.012607017 -0.024834466 -0.041658155 -0.022811822 0.056627198 -0.024923784 -0.027843170 -0.008184992 -0.006173817 0.000289248 0.003051910 -0.008501122 0.001438533 0.001190835 0.005885210 0.006363913 0.008324716 0.002607449 -0.001306934 -0.001721217 -0.000301611 -0.001524437 -0.000348507 -0.006225180 -0.004140862 0.000775201 0.001401260 0.003012077 0.001705108 -0.001210554 0.002082788 0.001967331 0.001565365 0.002254335 -0.001289371 0.000911151 -0.001449900 0.003102305 0.002998157 0.076818456 0.020184424 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -857.747908250032 -857.748376755283 -0.000468505251 -857.748375577485 0.000001177797 -857.748377521322 -0.000001943837 -857.748380784514 -0.000003263192 -857.748388513790 -0.000007729276 -857.748388636067 -0.000000122277 -857.748388607485 0.000000028582 -857.748388643803 -0.000000036317 -857.748388645815 -0.000000002013 -857.748388646084 -0.000000000269 -857.748388646105 -0.000000000021 -857.748388646106 -0.000000000001 -857.748388646 13 8.545537163805e+02 -3.248875656256e+03 9.232334701066e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=35227454. IVT= 69278 IEndB= 69278 NGot= 939524096 MDV= 905369923 LenX= 905369923 LenY= 905353098 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= 8256 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 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O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 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 H 1S 2S 12 H 1S 2S 13 H 1S 2S 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 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 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 O 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|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 0.74108 1.22729 0.97850 1.00757 1.07695 0.87619 1.79279 1.79718 1.80475 0.21193 0.21108 0.21036 0.62527 0.68177 0.77376 0.44829 0.57685 0.81477 1.13238 0.85936 0.95519 0.89035 1.05892 1.19294 1.19064 0.27568 0.43490 0.42270 1.13254 0.85915 0.97746 0.85429 1.23068 1.09039 1.05335 0.41126 0.39394 0.23411 1.13256 0.85913 0.97877 0.86499 1.23542 1.11401 1.01442 0.36946 0.28989 0.32618 1.17443 0.81412 0.71851 0.73296 0.77052 0.89637 0.90463 0.09502 0.06629 0.19648 1.17424 0.81416 0.72790 0.62511 0.85925 0.92233 0.91021 0.08606 0.16872 0.14908 1.17422 0.81435 0.72185 0.70629 0.92351 0.86336 0.92952 0.21348 0.13469 0.20514 1.17472 0.81397 0.81324 0.23815 0.85458 0.73037 0.82527 0.12870 0.14846 0.08371 1.17476 0.81400 0.79825 0.44944 0.88588 0.81743 0.72500 0.07319 0.09838 0.16551 1.17420 0.81431 0.72731 0.71297 0.85579 0.95150 0.93010 0.11889 0.23227 0.19686 0.50687 0.18430 0.50423 0.23680 0.50219 0.19784 0.50581 0.23561 0.50885 0.27609 0.50856 0.25727 0.50244 0.24874 0.50162 0.24498 0.50407 0.24039 0.47260 0.14931 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 S O O O C C C C C C H H H H H H H H H H 0.143618 -0.413071 -0.237190 -0.184828 -0.369334 -0.437054 -0.686388 0.188824 -0.001834 -0.714196 0.308833 0.258971 0.299969 0.258583 0.215060 0.234179 0.248816 0.253409 0.255540 0.378094 0.00000 -3.33550087e-01 2.57902481e-01 -7.21691088e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8478 0.6555 -1.8344 2.1245 -53.8027 -68.2585 -71.5684 -1.6919 -0.7959 2.0259 10.7405 -3.7153 -7.0252 -1.6919 -0.7959 2.0259 16.8135 -30.5262 32.3740 24.4670 -34.6125 -6.8450 -6.0778 -6.7461 12.8466 -7.7784 -1632.8724 -600.5676 -259.5874 -56.4106 -91.8768 11.7465 -6.5116 -81.9271 -13.3310 -402.5330 -414.8290 -145.9780 4.1733 -22.9301 20.2469 0 -857.7483886 9.121E-9 1.962E-4 7.9853232,-2.7622236,-5.2230996,-1.257861,-0.591763,1.5061867 C01 [X(C6H10O3S1)] -0.3335501 0.2579025 -0.7216911 @ 0.000241930 -0.000001661 0.000011542 0.000255408 -0.000066126 -0.000353113 0.000222133 0.000161181 -0.000090539 0.000166650 -0.000102459 0.000119300 -0.000280728 -0.000115322 -0.000206976 0.000167669 0.000141058 -0.000067060 0.000390242 0.000459119 0.000301544 -0.000820152 -0.000236700 0.000357984 -0.000221022 0.000120232 -0.000049414 -0.000404584 -0.000154246 -0.000202532 -0.000028813 0.000000363 0.000100619 0.000042318 0.000007098 -0.000006873 0.000059086 -0.000019549 0.000030531 -0.000047653 -0.000093121 -0.000073523 -0.000014464 -0.000033235 0.000006737 -0.000049698 -0.000138399 -0.000126013 0.000097697 0.000054211 0.000080477 0.000115872 -0.000025667 0.000070650 0.000054525 0.000032786 -0.000005511 0.000053584 0.000010437 0.000102168 152.12739999999997 AuxInfo=1/0/N:7,10,6,5,9,8,4,2,3,1/CRV:5.3,6.3,7.1,9.1/rA:20SOO1O1CCCC3C3CHHHHHHHHHH/rB:;;;s1;s5;s5;s2s3s6;s1s4;s9;s5;s6;s6;s7;s7;s7;s10;s10;s10;s2;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000257707 EM64L-G09RevD.01 22-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C6H10O3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 152.12739999999997 0 1 AuxInfo=1/0/N:7,10,6,5,9,8,4,2,3,1/CRV:5.3,6.3,7.1,9.1/rA:20SOO1O1CCCC3C3CHHHHHHHHHH/rB:;;;s1;s5;s5;s2s3s6;s1s4;s9;s5;s6;s6;s7;s7;s7;s10;s10;s10;s2;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20978.inp" -scrdir="/scratch/" chk=000257707-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000257707 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 32 16 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000802 0.000193 0.161252 0.038334 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.897199e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 613.3400896341 128 292 128 43 43 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 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 152.12739999999997 AuxInfo=1/0/N:7,10,6,5,9,8,4,2,3,1/CRV:5.3,6.3,7.1,9.1/rA:20SOO1O1CCCC3C3CHHHHHHHHHH/rB:;;;s1;s5;s5;s2s3s6;s1s4;s9;s5;s6;s6;s7;s7;s7;s10;s10;s10;s2;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 5.218059 0.000000 4.787232 2.320610 0.000000 2.746273 5.043154 4.621735 0.000000 1.916109 3.773255 2.914075 2.971360 0.000000 2.822298 2.401509 2.486988 3.239518 1.540990 0.000000 2.793529 4.368275 3.225680 4.446863 1.535633 2.583146 0.000000 4.225479 1.402008 1.250653 4.182223 2.548057 1.519052 3.158649 0.000000 1.863148 5.549926 5.205470 1.250913 2.884211 3.407133 4.217658 4.661003 0.000000 2.818979 6.924196 6.720136 2.456661 4.295460 4.809482 5.493665 6.129391 1.516983 0.000000 2.446481 4.109110 2.805052 2.560691 1.102985 2.173128 2.190927 2.785261 2.805210 4.268060 0.000000 3.051655 2.568450 3.231536 4.035026 2.198894 1.105409 2.832096 2.147187 3.951478 5.185939 3.101553 0.000000 2.935636 2.677058 3.108875 2.571081 2.184914 1.106268 3.527828 2.122270 2.913856 4.248507 2.517713 1.774819 0.000000 3.789133 4.052364 2.573840 5.001055 2.165134 2.843526 1.104151 2.842727 5.005282 6.379501 2.534440 3.186543 3.863175 0.000000 3.008047 4.520507 3.865625 5.070323 2.197536 2.849809 1.105485 3.552071 4.670850 5.822303 3.115766 2.651616 3.831934 1.794087 0.000000 2.950025 5.422732 4.048012 4.730581 2.190736 3.536916 1.103618 4.150360 4.384132 5.518899 2.529059 3.844051 4.358667 1.786549 1.790386 0.000000 2.978311 7.050078 7.141044 3.197332 4.633589 4.972315 5.759983 6.395263 2.168679 1.104594 4.847306 5.118148 4.418799 6.707959 5.884443 5.870347 0.000000 3.047569 7.675809 7.214189 3.144835 4.634123 5.434391 5.628254 6.748382 2.163282 1.105076 4.552378 5.821467 5.036640 6.560108 5.985785 5.435162 1.781415 0.000000 3.790871 7.317371 7.170247 2.602727 5.036207 5.402407 6.347103 6.601931 2.153006 1.101320 4.853751 5.869594 4.676096 7.149398 6.752312 6.408680 1.802990 1.799200 0.000000 6.088319 0.995920 2.394989 5.762424 4.506527 3.271437 4.968887 1.969169 6.376953 7.784866 4.707494 3.510864 3.562221 4.457206 5.187399 5.991669 7.973166 8.519368 8.130696 0.000000 C6H10O3S 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 0 152.12739999999997 AuxInfo=1/0/N:7,10,6,5,9,8,4,2,3,1/CRV:5.3,6.3,7.1,9.1/rA:20SOO1O1CCCC3C3CHHHHHHHHHH/rB:;;;s1;s5;s5;s2s3s6;s1s4;s9;s5;s6;s6;s7;s7;s7;s10;s10;s10;s2;/rC:;;;;;;;;;;;;;;;;;;;; 1.8878659 0.5870699 0.5068515 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= 3570 NPrTT= 17630 LenC2= 3324 LenP2D= 11193. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 4.09D-03 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 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= 127 127 127 127 127 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -857.418545390385 -857.075082846701 0.343462543684 -857.605082906934 -0.530000060233 -857.696316119945 -0.091233213011 -857.740541976368 -0.044225856423 -857.747513713718 -0.006971737350 -857.748253086271 -0.000739372553 -857.748348518214 -0.000095431943 -857.748365039420 -0.000016521206 -857.748366678176 -0.000001638756 -857.748379295526 -0.000012617350 -857.748378841452 0.000000454074 -857.748379389062 -0.000000547610 -857.748379441429 -0.000000052367 -857.748379469797 -0.000000028368 -857.748379470124 -0.000000000327 -857.748379470154 -0.000000000030 -857.748379470174 -0.000000000020 -857.748379470171 0.000000000003 -857.748379470 19 8.545537153301e+02 -3.248875643768e+03 9.232334593339e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=35227666. IVT= 69490 IEndB= 69490 NGot= 939524096 MDV= 905369711 LenX= 905369711 LenY= 905352886 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= 8256 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= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 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= 939523764 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=35164198. 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= 8256 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 5.80D-15 1.59D-09 XBig12= 1.47D+02 5.66D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 5.80D-15 1.59D-09 XBig12= 9.12D+01 2.38D+00. 60 vectors produced by pass 2 Test12= 5.80D-15 1.59D-09 XBig12= 2.14D-01 5.76D-02. 60 vectors produced by pass 3 Test12= 5.80D-15 1.59D-09 XBig12= 1.45D-04 1.45D-03. 37 vectors produced by pass 4 Test12= 5.80D-15 1.59D-09 XBig12= 9.74D-09 1.15D-05. 5 vectors produced by pass 5 Test12= 5.80D-15 1.59D-09 XBig12= 1.10D-12 1.22D-07. 1 vectors produced by pass 6 Test12= 5.80D-15 1.59D-09 XBig12= 2.65D-16 1.90D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 283 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 92.04 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 116.203 6.020 88.191 4.286 -2.868 71.728 169.404 5.664 175.123 17.126 -21.482 149.579 (Enter /mnt/data/applications/G09/g09/l716.exe) PT517.700S 2018-02-22T21:15:35.000+01:00 -88.09782 -18.81580 -18.77997 -18.77402 -10.04569 -10.01910 -9.95015 -9.92568 -9.91798 -9.89603 -7.69939 -5.72177 -5.71704 -5.71036 -1.02273 -0.97772 -0.94280 -0.76279 -0.71103 -0.67665 -0.64754 -0.57740 -0.52416 -0.48445 -0.45411 -0.44014 -0.42339 -0.41870 -0.41088 -0.39617 -0.38883 -0.37769 -0.36049 -0.34276 -0.34208 -0.33518 -0.32230 -0.31451 -0.29405 -0.28115 -0.24136 -0.22654 -0.22529 -0.07133 -0.05729 -0.01651 0.02077 0.03587 0.09285 0.10050 0.11261 0.11509 0.13530 0.13828 0.15124 0.15263 0.16227 0.16449 0.17179 0.18704 0.19005 0.20610 0.23222 0.24425 0.24839 0.25649 0.26500 0.28145 0.29550 0.32742 0.33288 0.34896 0.36732 0.37774 0.38261 0.40529 0.42229 0.44984 0.47338 0.48486 0.49314 0.53397 0.57047 0.59410 0.60342 0.62959 0.64482 0.66213 0.69129 0.70261 0.73100 0.73320 0.77834 0.81417 0.83568 0.86206 0.87727 0.88957 0.94419 0.94951 0.98459 1.03696 1.04656 1.06719 1.09448 1.11728 1.14374 1.16259 1.23248 1.25175 1.34020 1.55822 1.59682 1.68507 5.12099 5.14526 5.25050 7.41743 22.36138 22.37422 22.50974 22.59953 22.63210 22.63971 41.44605 41.49645 41.52398 191.66434 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 S O O O C C C C C C H H H H H H H H H H 0.143701 -0.413085 -0.237189 -0.184822 -0.369435 -0.437027 -0.686423 0.188877 -0.001897 -0.714200 0.308863 0.258972 0.299950 0.258595 0.215066 0.234188 0.248817 0.253412 0.255540 0.378097 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 S O O O C C C C C C 0.143701 -0.034988 -0.237189 -0.184822 -0.060572 0.121895 0.021426 0.188877 -0.001897 0.043569 0.00000 -4.00077448e-01 1.72447736e-01 -7.13414933e-01 1.16202840e+02 6.01979144e+00 8.81914559e+01 4.28646249e+00 -2.86837882e+00 7.17275182e+01 -65.3338 -7.3511 -4.6402 0.0008 0.0015 0.0017 8.1299 37.5173 53.1100 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 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 -65.3010 37.4799 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