Gaussian 09 GINC-KIMIK2069 CBGUSER 000282201 EM64L-G09RevD.01 25-Apr-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 200.1917999999999 0 1 AuxInfo=1/0/N:11,12,9,10,7,8,5,6,3,4,2,1/E:(3,4)(7,8)(9,10)/CRV:7.1,8.1,9.1,10.1/rA:22SSO1O1O1O1CCCCCCHHHHHHHHHH/rB:;s1;s1;s2;s2;;s1s7;s2s7;s2s7;s8;s1s11;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31202.inp" -scrdir="/scratch/" chk=000282201.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 000282201 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 32 32 16 16 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 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 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 1 1 2 2 2 2 7 7 7 7 8 8 9 9 10 10 11 11 11 12 12 3 4 8 12 5 6 9 10 8 9 10 13 11 14 15 16 17 18 12 19 20 21 22 1.4428 1.4401 1.7991 1.7788 1.4423 1.4408 1.7758 1.7803 1.5144 1.5526 1.5526 1.1166 1.5507 1.1108 1.0979 1.1005 1.0966 1.0969 1.5416 1.1017 1.1022 1.0984 1.0986 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A44 A45 A46 A47 A48 3 3 3 4 4 8 5 5 5 6 6 9 8 8 8 9 9 10 1 1 1 7 7 11 2 2 2 7 7 15 2 2 2 7 7 17 8 8 8 12 12 19 1 1 1 11 11 21 1 1 1 1 1 1 2 2 2 2 2 2 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 4 8 12 8 12 12 6 9 10 9 10 10 9 10 13 10 13 13 7 11 14 11 14 14 7 15 16 15 16 16 7 17 18 17 18 18 12 19 20 19 20 20 11 21 22 21 22 22 119.4663 112.4669 112.1659 112.0553 113.0493 81.5704 119.2531 112.441 112.0933 113.0269 112.5022 81.531 113.533 114.0498 110.285 96.7978 110.7302 110.8273 114.5567 89.5694 113.5563 115.7531 110.3734 111.7212 90.917 116.0693 116.6651 115.6309 113.66 104.2249 90.7516 116.1627 115.8917 114.2102 114.6728 105.2401 98.1951 112.6716 113.1748 113.067 113.0144 106.789 90.6158 116.1821 116.1154 114.4965 114.4491 105.094 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 3 3 3 4 4 4 12 12 12 3 3 3 4 4 4 8 8 8 5 5 5 6 6 6 10 10 10 5 5 5 6 6 6 9 9 9 9 9 9 10 10 10 13 13 13 8 8 8 10 10 10 13 13 13 8 8 8 9 9 9 13 13 13 1 1 1 7 7 7 14 14 14 8 8 8 19 19 19 20 20 20 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 7 11 14 7 11 14 7 11 14 11 21 22 11 21 22 11 21 22 7 15 16 7 15 16 7 15 16 7 17 18 7 17 18 7 17 18 1 11 14 1 11 14 1 11 14 2 15 16 2 15 16 2 15 16 2 17 18 2 17 18 2 17 18 12 19 20 12 19 20 12 19 20 1 21 22 1 21 22 1 21 22 9.2952 -109.0173 137.3753 -128.5973 113.0902 -0.5173 119.8714 1.5589 -112.0485 109.3343 -8.5285 -132.8753 -112.0237 130.1135 5.7667 -1.5681 -119.431 116.2222 -110.13 9.1749 132.6656 111.2779 -129.4172 -5.9265 0.3525 119.6574 -116.8519 110.5074 -131.8871 -7.5542 -111.8453 5.7602 130.0931 -0.3525 117.253 -118.4141 79.831 -177.9735 -49.8416 -170.5523 -68.3568 59.7751 -45.0988 57.0967 -174.7713 119.5682 -0.1122 -120.6277 -0.4026 -120.0831 119.4015 -115.7415 124.578 4.0625 -119.171 121.529 -0.053 0.4016 -118.8984 119.5196 115.6625 -3.6375 -125.2195 -1.7978 -121.083 117.6294 -119.0437 121.671 0.3835 113.4931 -5.7922 -127.0797 1.8184 121.1455 -117.4207 120.8044 -119.8685 1.5654 -117.7297 1.5974 123.0312 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 132 132 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 22 22 22 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= 5050 NPrTT= 24590 LenC2= 4648 LenP2D= 15373. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 2.09D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00208 0.00432 0.00561 0.02322 0.02591 0.02618 0.02686 0.02885 0.03458 0.03831 0.03975 0.04320 0.04387 0.04482 0.04741 0.04880 0.05096 0.05266 0.05575 0.05987 0.06127 0.06555 0.06759 0.06946 0.06998 0.07216 0.07377 0.08856 0.09051 0.09537 0.10179 0.11139 0.11663 0.11787 0.12401 0.13154 0.19202 0.20916 0.25137 0.25837 0.26146 0.26847 0.27050 0.27513 0.27946 0.31091 0.31956 0.32571 0.33444 0.33483 0.33658 0.33838 0.33873 0.33928 0.34032 0.34069 0.42097 0.95930 0.99086 1.00322 RFO step: Lambda=-2.08084310D-06. 1 2 3 0.00154929 0.00000189 0.00000000 0.00000437 0.00000406 0.00000406 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 A44 A45 A46 A47 A48 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 3.09638 3.07570 3.82185 3.76843 3.08990 3.07236 3.76832 3.77271 2.87157 2.93664 2.94426 2.09325 2.93479 2.08649 2.07713 2.07846 2.08002 2.07511 2.92711 2.08431 2.08441 2.07491 2.07910 2.11038 1.87781 1.93780 2.05049 2.03419 1.28902 2.11752 1.93209 1.91895 2.02157 2.01967 1.28767 1.94967 1.95940 1.90346 1.75680 1.93973 1.95219 1.93668 1.54311 1.83927 2.08457 1.99514 1.99334 1.55524 1.96782 1.84205 2.06579 2.00281 1.97410 1.55179 1.84394 1.96135 1.99878 2.07433 1.97521 1.78292 1.95867 1.92973 1.95970 1.92765 1.90320 1.56306 1.95268 1.83075 2.06755 2.01320 1.97628 0.52051 -1.59235 2.68895 -1.93303 2.23731 0.23542 2.39610 0.28325 -1.71864 1.51464 -0.59190 -2.74109 -2.25800 1.91865 -0.23054 -0.28391 -2.39045 1.74355 -1.52471 0.57968 2.74284 2.25981 -1.91898 0.24417 0.31937 2.42376 -1.69627 1.54237 -2.73021 -0.56837 -2.26133 -0.25072 1.91112 -0.31853 1.69207 -2.42927 1.39243 -3.13677 -0.68451 -2.93223 -1.17824 1.27401 -0.75858 0.99540 -2.83552 1.67880 -0.33768 -2.74155 -0.40397 -2.42045 1.45887 -2.47409 1.79261 -0.61125 -1.67222 2.74816 0.33672 0.40350 -1.45931 2.41243 2.46452 0.60171 -1.80973 -0.36135 -2.46382 1.69022 -2.33858 1.84213 -0.28701 1.49168 -0.61079 -2.73994 0.36658 2.37052 -1.48881 2.46833 -1.81091 0.61295 -1.68647 0.31747 2.74133 0.00029 -0.00044 0.00006 -0.00012 0.00026 -0.00055 0.00021 0.00022 -0.00004 0.00005 -0.00002 0.00000 -0.00001 0.00002 0.00001 0.00000 -0.00001 0.00001 0.00006 0.00003 -0.00001 0.00001 -0.00001 0.00004 -0.00009 -0.00010 0.00007 0.00003 0.00003 0.00005 -0.00016 -0.00015 0.00012 0.00012 -0.00002 -0.00007 -0.00004 0.00003 0.00010 -0.00001 -0.00002 0.00003 -0.00004 0.00003 -0.00001 -0.00004 0.00004 -0.00004 0.00001 0.00003 -0.00004 0.00003 0.00000 -0.00002 0.00003 0.00000 0.00004 -0.00006 0.00002 0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00003 -0.00006 0.00003 0.00001 0.00005 0.00007 0.00004 0.00002 0.00004 0.00001 -0.00003 0.00000 -0.00004 -0.00006 0.00001 -0.00002 -0.00008 -0.00001 -0.00004 0.00001 0.00008 0.00005 0.00010 0.00004 0.00007 0.00007 0.00001 0.00004 -0.00004 -0.00010 -0.00007 -0.00011 -0.00008 -0.00003 -0.00008 -0.00004 0.00000 0.00003 0.00007 0.00011 -0.00001 -0.00006 -0.00005 0.00004 0.00000 0.00001 0.00002 -0.00002 -0.00001 0.00000 0.00002 0.00002 0.00002 0.00003 0.00004 -0.00001 0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00002 -0.00005 -0.00005 0.00001 -0.00002 -0.00001 0.00002 0.00001 0.00000 0.00002 0.00000 0.00000 0.00004 0.00002 0.00002 0.00000 -0.00002 -0.00004 0.00002 0.00000 -0.00002 0.00001 -0.00001 -0.00003 -0.00026 -0.00081 0.00060 0.00034 -0.00034 -0.00086 0.00102 0.00103 0.00037 -0.00006 -0.00016 0.00009 -0.00016 0.00004 0.00004 -0.00008 -0.00007 0.00001 0.00001 0.00005 0.00014 0.00001 -0.00008 0.00066 -0.00056 -0.00072 0.00061 -0.00036 0.00008 0.00095 -0.00095 -0.00081 0.00013 0.00020 -0.00005 -0.00051 0.00016 0.00003 0.00068 -0.00018 -0.00015 -0.00049 -0.00032 -0.00009 0.00011 0.00025 0.00025 -0.00036 -0.00092 0.00050 0.00004 -0.00037 0.00079 -0.00033 0.00037 -0.00107 -0.00011 -0.00034 0.00108 0.00051 0.00014 0.00000 -0.00002 -0.00005 -0.00051 -0.00028 -0.00086 0.00048 -0.00028 -0.00008 0.00075 0.00056 0.00067 0.00052 -0.00051 -0.00040 -0.00056 -0.00007 0.00004 -0.00012 -0.00046 0.00017 -0.00057 -0.00078 -0.00015 -0.00089 -0.00002 0.00060 -0.00014 0.00075 0.00042 0.00118 0.00023 -0.00010 0.00066 0.00004 -0.00029 0.00048 -0.00094 -0.00111 -0.00017 -0.00015 -0.00033 0.00061 -0.00005 -0.00023 0.00071 -0.00256 -0.00322 -0.00225 -0.00195 -0.00261 -0.00164 -0.00201 -0.00267 -0.00170 0.00011 0.00138 0.00046 -0.00023 0.00104 0.00012 -0.00035 0.00093 0.00000 0.00037 0.00013 -0.00115 0.00023 -0.00002 -0.00130 0.00033 0.00009 -0.00120 -0.00012 -0.00047 0.00010 0.00062 0.00028 0.00084 -0.00034 -0.00069 -0.00013 0.00014 -0.00108 -0.00025 0.00060 -0.00063 0.00021 -0.00011 -0.00134 -0.00050 0.00054 -0.00016 -0.00019 -0.00104 0.00058 -0.00031 0.00038 0.00043 -0.00047 0.00028 -0.00005 -0.00008 0.00006 0.00001 -0.00005 0.00006 -0.00001 -0.00003 0.00030 0.00007 -0.00012 -0.00001 -0.00001 -0.00006 -0.00070 -0.00104 0.00084 0.00085 0.00012 -0.00003 -0.00139 -0.00142 0.00142 0.00137 -0.00002 0.00014 0.00006 -0.00015 0.00013 -0.00016 0.00000 -0.00006 -0.00010 0.00100 -0.00007 -0.00049 0.00005 -0.00015 0.00009 0.00027 -0.00036 0.00029 -0.00006 -0.00008 0.00048 0.00003 0.00023 -0.00049 -0.00004 -0.00035 -0.00002 0.00003 -0.00010 0.00007 0.00033 0.00012 0.00013 0.00058 -0.00071 0.00026 -0.00011 0.00114 0.00126 0.00115 0.00113 0.00125 0.00114 0.00020 0.00033 0.00021 -0.00081 -0.00011 -0.00043 -0.00121 -0.00052 -0.00083 -0.00030 0.00039 0.00008 0.00138 0.00093 0.00110 0.00146 0.00100 0.00117 0.00011 -0.00034 -0.00017 -0.00138 -0.00111 -0.00080 -0.00155 -0.00128 -0.00097 -0.00015 0.00013 0.00043 0.00038 0.00019 -0.00053 0.00066 0.00047 -0.00025 0.00059 0.00039 -0.00032 0.00000 0.00007 0.00026 -0.00021 -0.00014 0.00005 -0.00021 -0.00014 0.00005 -0.00006 -0.00058 -0.00019 0.00020 -0.00032 0.00007 0.00009 -0.00043 -0.00004 -0.00027 0.00008 -0.00036 -0.00012 0.00022 -0.00021 0.00079 0.00114 0.00070 0.00035 0.00040 -0.00038 0.00006 0.00011 -0.00067 0.00047 0.00052 -0.00027 0.00028 -0.00097 0.00041 -0.00070 0.00024 -0.00117 0.00141 0.00146 -0.00010 0.00022 -0.00021 0.00001 -0.00010 0.00005 -0.00001 -0.00002 -0.00008 -0.00002 0.00031 0.00012 0.00002 -0.00001 -0.00009 0.00059 -0.00126 -0.00176 0.00146 0.00049 0.00019 0.00091 -0.00234 -0.00223 0.00155 0.00157 -0.00007 -0.00037 0.00022 -0.00013 0.00080 -0.00034 -0.00015 -0.00055 -0.00043 0.00091 0.00005 -0.00025 0.00030 -0.00052 -0.00083 0.00078 -0.00031 -0.00008 0.00073 -0.00042 0.00085 -0.00104 0.00012 -0.00082 0.00104 0.00014 0.00011 0.00004 -0.00012 0.00003 -0.00018 -0.00016 -0.00073 0.00106 -0.00098 0.00018 0.00064 0.00170 0.00193 0.00166 0.00062 0.00085 0.00058 0.00013 0.00036 0.00009 -0.00126 0.00006 -0.00100 -0.00199 -0.00067 -0.00172 -0.00032 0.00100 -0.00005 0.00213 0.00135 0.00228 0.00168 0.00090 0.00183 0.00015 -0.00064 0.00030 -0.00231 -0.00222 -0.00097 -0.00170 -0.00161 -0.00036 -0.00019 -0.00010 0.00115 -0.00218 -0.00304 -0.00278 -0.00128 -0.00214 -0.00189 -0.00141 -0.00228 -0.00202 0.00011 0.00145 0.00071 -0.00044 0.00091 0.00017 -0.00055 0.00079 0.00005 0.00031 -0.00045 -0.00135 0.00043 -0.00033 -0.00122 0.00042 -0.00034 -0.00123 -0.00039 -0.00038 -0.00026 0.00050 0.00050 0.00063 0.00044 0.00045 0.00057 0.00051 -0.00068 -0.00062 0.00066 -0.00052 -0.00047 0.00037 -0.00081 -0.00076 3.09666 3.07474 3.82226 3.76773 3.09014 3.07119 3.76973 3.77417 2.87147 2.93686 2.94404 2.09327 2.93469 2.08654 2.07712 2.07844 2.07994 2.07509 2.92742 2.08443 2.08443 2.07490 2.07901 2.11097 1.87655 1.93604 2.05195 2.03468 1.28921 2.11843 1.92975 1.91672 2.02312 2.02125 1.28760 1.94930 1.95963 1.90333 1.75760 1.93939 1.95204 1.93612 1.54268 1.84018 2.08463 1.99490 1.99364 1.55472 1.96699 1.84283 2.06548 2.00273 1.97482 1.55137 1.84479 1.96031 1.99889 2.07350 1.97625 1.78305 1.95878 1.92977 1.95958 1.92769 1.90302 1.56290 1.95195 1.83181 2.06657 2.01338 1.97692 0.52221 -1.59041 2.69061 -1.93241 2.23816 0.23599 2.39622 0.28361 -1.71856 1.51338 -0.59185 -2.74208 -2.25999 1.91798 -0.23226 -0.28422 -2.38945 1.74350 -1.52258 0.58103 2.74512 2.26149 -1.91809 0.24600 0.31951 2.42312 -1.69598 1.54006 -2.73243 -0.56934 -2.26303 -0.25233 1.91076 -0.31872 1.69197 -2.42812 1.39025 -3.13980 -0.68729 -2.93351 -1.18039 1.27212 -0.76000 0.99313 -2.83754 1.67890 -0.33623 -2.74083 -0.40441 -2.41954 1.45904 -2.47464 1.79341 -0.61119 -1.67191 2.74771 0.33537 0.40393 -1.45964 2.41121 2.46494 0.60137 -1.81097 -0.36174 -2.46421 1.68996 -2.33808 1.84264 -0.28638 1.49213 -0.61034 -2.73936 0.36708 2.36984 -1.48943 2.46900 -1.81142 0.61249 -1.68611 0.31666 2.74057 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000550 0.000084 0.007695 0.001550 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.805851e-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 1 1 1 1 2 2 2 2 7 7 7 7 8 8 9 9 10 10 11 11 11 12 12 3 4 8 12 5 6 9 10 8 9 10 13 11 14 15 16 17 18 12 19 20 21 22 1.6385 1.6276 2.0224 1.9942 1.6351 1.6258 1.9941 1.9964 1.5196 1.554 1.558 1.1077 1.553 1.1041 1.0992 1.0999 1.1007 1.0981 1.549 1.103 1.103 1.098 1.1002 -DE/DX = 0.0003|-DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0006|-DE/DX = 0.0002|-DE/DX = 0.0002|-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 = 0.0|-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 A44 A45 A46 A47 A48 3 3 3 4 4 8 5 5 5 6 6 9 8 8 8 9 9 10 1 1 1 7 7 11 2 2 2 7 7 15 2 2 2 7 7 17 8 8 8 12 12 19 1 1 1 11 11 21 1 1 1 1 1 1 2 2 2 2 2 2 7 7 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0.0|-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 = 0.0|-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 = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 3 3 3 4 4 4 12 12 12 3 3 3 4 4 4 8 8 8 5 5 5 6 6 6 10 10 10 5 5 5 6 6 6 9 9 9 9 9 9 10 10 10 13 13 13 8 8 8 10 10 10 13 13 13 8 8 8 9 9 9 13 13 13 1 1 1 7 7 7 14 14 14 8 8 8 19 19 19 20 20 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 7 11 14 7 11 14 7 11 14 11 21 22 11 21 22 11 21 22 7 15 16 7 15 16 7 15 16 7 17 18 7 17 18 7 17 18 1 11 14 1 11 14 1 11 14 2 15 16 2 15 16 2 15 16 2 17 18 2 17 18 2 17 18 12 19 20 12 19 20 12 19 20 1 21 22 1 21 22 1 21 29.8228 -91.2347 154.0655 -110.7543 128.1883 13.4884 137.2863 16.2288 -98.4711 86.7824 -33.9135 -157.0526 -129.3738 109.9303 -13.2089 -16.2667 -136.9626 99.8983 -87.3594 33.2133 157.1529 129.4775 -109.9497 13.9899 18.2983 138.8711 -97.1894 88.3712 -156.4297 -32.565 -129.5645 -14.3654 109.4994 -18.2505 96.9486 -139.1866 79.7804 -179.7235 -39.2195 -168.0045 -67.5084 72.9956 -43.4636 57.0325 -162.4636 96.1879 -19.3479 -157.079 -23.1458 -138.6816 83.5874 -141.7549 102.7093 -35.0218 -95.811 157.4579 19.2924 23.1187 -83.6124 138.2221 141.2066 34.4754 -103.6901 -20.7038 -141.1666 96.8424 -133.9908 105.5464 -16.4446 85.467 -34.9958 -156.9868 21.0033 135.8208 -85.3023 141.4251 -103.7573 35.1196 -96.6279 18.1897 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-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 = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 200.1917999999999 AuxInfo=1/0/N:11,12,9,10,7,8,5,6,3,4,2,1/E:(3,4)(7,8)(9,10)/CRV:7.1,8.1,9.1,10.1/rA:22SSO1O1O1O1CCCCCCHHHHHHHHHH/rB:;s1;s1;s2;s2;;s1s7;s2s7;s2s7;s8;s1s11;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.927236 0.000000 1.442778 5.098998 0.000000 1.440121 5.625772 2.489925 0.000000 5.502777 1.442344 5.955723 5.904265 0.000000 6.000257 1.440816 5.888801 6.810765 2.487441 0.000000 2.791965 2.377502 2.988282 3.845707 3.337700 3.354435 0.000000 1.799131 3.505883 2.702297 2.693816 4.008179 4.714845 1.514431 0.000000 3.491129 1.775829 3.492789 4.171750 2.681311 2.689092 1.552641 2.565520 0.000000 4.200644 1.780309 4.515278 5.174549 2.679823 2.684935 1.552577 2.573018 2.322037 0.000000 2.366336 4.646194 3.316562 3.351133 5.157787 5.763626 2.595929 1.550681 3.979502 3.233835 0.000000 1.778783 5.753784 2.679968 2.691453 6.329206 6.826359 3.479500 2.337234 4.683138 4.520670 1.541601 0.000000 2.893731 3.124071 2.624821 4.178590 4.297062 3.731829 1.116609 2.170908 2.210170 2.211356 2.844395 3.441526 0.000000 2.463383 3.445403 3.552637 2.801794 3.529386 4.820599 2.167667 1.110834 2.748581 2.833484 2.216655 3.067198 3.096737 0.000000 3.336748 2.464267 3.546173 3.631923 2.836182 3.514944 2.256299 2.662255 1.097912 3.126738 4.206397 4.749890 3.018911 2.528346 0.000000 3.845597 2.473575 3.420927 4.574388 3.532031 2.856359 2.234513 3.335313 1.100453 3.108416 4.679153 5.160046 2.390889 3.702670 1.734989 0.000000 4.838789 2.468518 4.961476 5.973323 3.519456 2.838866 2.238158 3.349767 3.105850 1.096583 3.678566 4.938025 2.400553 3.803593 4.052613 3.638011 0.000000 4.433780 2.465417 5.044654 5.280642 2.827574 3.512532 2.244012 2.655877 3.114426 1.096928 3.011463 4.479314 3.013083 2.652592 3.675133 4.045302 1.743023 0.000000 3.163451 5.061444 4.306969 3.809579 5.307143 6.273339 3.359268 2.221593 4.642026 3.661622 1.101737 2.218396 3.808122 2.388746 4.759524 5.479464 4.162542 3.104521 0.000000 3.136636 4.646545 3.724236 4.316923 5.348098 5.568579 2.665627 2.228129 4.203422 3.003538 1.102161 2.218075 2.638776 3.015126 4.684555 4.814993 3.114846 2.857661 1.769201 0.000000 2.468718 6.319572 2.834687 3.521939 7.066962 7.236587 3.965320 3.140296 5.242074 4.989018 2.233183 1.098366 3.616730 4.026167 5.458052 5.559763 5.194078 5.056696 2.989005 2.428138 0.000000 2.468065 6.601783 3.525558 2.848752 7.011431 7.760476 4.431930 3.112275 5.563904 5.389985 2.232789 1.098594 4.509427 3.563054 5.485963 6.103515 5.863599 5.188559 2.428155 3.004421 1.744062 0.000000 1.7696316 0.3925327 0.3756813 -18.75770 -9.97488 -9.96904 -9.95851 -9.95460 -9.95325 -9.94792 -7.93300 -7.92978 -5.95302 -5.95029 -5.94965 -5.94723 -5.94687 -5.94378 -1.10759 -1.10064 -0.98558 -0.97737 -0.86512 -0.83823 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22.55573 22.57426 22.62239 22.63954 41.49553 41.50173 41.52710 41.53116 191.54360 191.60649 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -88.32749 -88.32476 -18.76847 -18.76425 -18.75816 -18.75770 -9.97488 -9.96904 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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|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 0.74093 1.22753 0.97503 1.00684 1.15251 0.40247 1.80057 1.79989 1.80038 0.20847 0.20823 0.20679 0.75976 0.74567 0.76300 0.48181 0.39486 0.14161 0.74092 1.22755 0.97475 1.00716 1.15712 0.38771 1.79994 1.80034 1.80056 0.20810 0.20843 0.20688 0.74743 0.75861 0.76338 0.36314 0.47658 0.15251 1.13252 0.85907 0.95429 1.03865 1.21904 1.14133 1.05347 0.47284 0.38338 0.33399 1.13253 0.85905 0.95506 1.04129 1.19930 1.19157 1.02201 0.45443 0.41805 0.31059 1.13253 0.85906 0.95478 1.04065 1.21179 1.21988 0.98061 0.44121 0.47341 0.27788 1.13253 0.85905 0.95562 1.03729 1.10054 1.21111 1.10033 0.35314 0.46840 0.37246 1.17427 0.81417 0.71877 0.55555 0.86096 0.84359 0.92656 0.03550 0.03785 0.23883 1.17427 0.81385 0.71829 0.71852 0.88580 0.83224 0.94308 0.05133 0.07102 0.23158 1.17418 0.81403 0.72463 0.74688 0.82347 0.92883 0.97451 0.06576 0.13529 0.22600 1.17419 0.81401 0.72308 0.74753 0.83038 0.92357 0.97001 0.07479 0.13229 0.22391 1.17422 0.81429 0.72090 0.60559 0.84050 0.89232 0.94763 0.06085 0.13469 0.30028 1.17419 0.81409 0.72982 0.71364 0.92644 0.81893 0.97991 0.11834 0.06539 0.21900 0.50602 0.17631 0.50301 0.17235 0.50266 0.21407 0.50013 0.19679 0.50395 0.21019 0.50445 0.22273 0.51137 0.21315 0.51146 0.23037 0.50333 0.21948 0.50256 0.21897 3.9156 -5.6326 1.8540 7.1060 -112.5615 -83.3697 -95.9332 -11.0629 0.2320 -1.2248 -15.2734 13.9184 1.3549 -11.0629 0.2320 -1.2248 123.3816 -14.2643 58.3199 -14.5610 -46.7537 31.7911 8.6305 -13.2992 11.8415 10.8772 -3206.7025 -532.4709 -398.1243 -54.3334 79.3808 -27.3036 12.6938 26.3781 14.9892 -571.5556 -654.9596 -154.4958 -0.8717 9.3296 -29.7088 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 200.1917999999999 AuxInfo=1/0/N:11,12,9,10,7,8,5,6,3,4,2,1/E:(3,4)(7,8)(9,10)/CRV:7.1,8.1,9.1,10.1/rA:22SSO1O1O1O1CCCCCCHHHHHHHHHH/rB:;s1;s1;s2;s2;;s1s7;s2s7;s2s7;s8;s1s11;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.978939 0.000000 1.638536 5.508607 0.000000 1.627592 5.582400 2.841515 0.000000 5.074423 1.635102 6.037286 5.397819 0.000000 6.448989 1.625821 6.763282 7.021007 2.842705 0.000000 2.932296 2.508984 3.158938 4.068726 3.320661 3.823650 0.000000 2.022434 3.304986 2.962769 3.126914 3.384061 4.865433 1.519571 0.000000 3.553081 1.994111 3.804744 4.163677 2.992523 3.073216 1.554004 2.543793 0.000000 4.359064 1.996432 4.615567 5.487299 2.981052 3.073456 1.558034 2.555520 2.395398 0.000000 2.515593 4.517280 3.328345 3.837007 4.480177 6.039749 2.653421 1.553022 3.998166 3.266702 0.000000 1.994167 5.696177 3.001064 3.086639 5.525787 7.264118 3.704528 2.413308 4.821631 4.667376 1.548958 0.000000 2.928810 3.460415 2.571519 4.269801 4.419645 4.556550 1.107702 2.153010 2.209853 2.222442 2.894489 3.767096 0.000000 2.548330 3.100475 3.802952 3.103528 2.687063 4.720980 2.215798 1.104120 2.709830 2.969767 2.244398 2.916125 3.094187 0.000000 3.282591 2.622927 3.787828 3.463901 3.123372 3.736616 2.290394 2.704056 1.099171 3.330827 4.249274 4.778742 2.927675 2.591155 0.000000 4.284782 2.522211 4.153565 4.913475 3.829907 3.039367 2.248543 3.496738 1.099875 2.881442 4.852670 5.668262 2.490418 3.793396 1.834890 0.000000 5.120437 2.526429 5.065309 6.317403 3.821171 3.042089 2.250004 3.506157 2.880149 1.100701 4.119506 5.504722 2.500701 4.026637 3.947017 2.959156 0.000000 4.671517 2.619306 5.117151 5.836328 3.097975 3.728804 2.298775 2.728461 3.330189 1.098102 2.991925 4.515377 2.949768 3.045088 4.126794 3.947140 1.835361 0.000000 3.465494 4.651492 4.423167 4.572935 4.339456 6.165090 3.301563 2.219043 4.582758 3.490152 1.102968 2.216168 3.745114 2.498558 4.846842 5.502642 4.401715 2.887337 0.000000 3.033551 4.806855 3.299580 4.559653 5.081808 6.184058 2.723585 2.198183 4.239573 3.181927 1.103023 2.193085 2.610798 3.118131 4.700940 4.907065 3.789869 2.938363 1.796440 0.000000 2.610419 6.602333 3.120686 3.737869 6.556005 8.122761 4.422807 3.330902 5.622776 5.376588 2.286028 1.097994 4.239203 3.972359 5.640323 6.360366 6.089473 5.219536 2.940120 2.478698 0.000000 2.512972 6.056974 3.830427 3.043514 5.591375 7.672547 4.387267 2.924800 5.328366 5.293754 2.251425 1.100213 4.642393 3.030896 5.116215 6.271876 6.234451 5.060950 2.512954 3.120106 1.835511 0.000000 1.4412858 0.3778577 0.3670169 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= 153 153 153 153 153 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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= 5050 NPrTT= 24590 LenC2= 4624 LenP2D= 15106. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 2.27D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 153 153 153 153 153 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -1329.58917693151 -1329.51548143539 0.073695496123 -1330.09639617822 -0.580914742832 -1330.09822357572 -0.001827397501 -1330.28173437892 -0.183510803193 -1330.33209353308 -0.050359154167 -1330.33596050328 -0.003866970193 -1330.33651091714 -0.000550413863 -1330.33654303514 -0.000032118001 -1330.33654385515 -0.000000820015 -1330.33654473797 -0.000000882819 -1330.33671698141 -0.000172243433 -1330.33671727515 -0.000000293746 -1330.33671716349 0.000000111666 -1330.33671732500 -0.000000161509 -1330.33671732923 -0.000000004232 -1330.33671733070 -0.000000001468 -1330.33671733075 -0.000000000053 -1330.33671733077 -0.000000000020 -1330.33671733074 0.000000000027 -1330.33671733 20 1.329090670690e+03 -5.204606894149e+03 1.513301605781e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77016723. IVT= 93474 IEndB= 93474 NGot= 402653184 MDV= 327571330 LenX= 327571330 LenY= 327546553 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.54051020e+00 -2.21603023e+00 7.29407475e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 8 8 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.020687377 -0.100062295 0.000679767 0.096159967 -0.007337747 0.025922793 -0.014691465 0.115701528 0.162421029 0.064763908 0.078789785 -0.173507725 -0.054669186 -0.028715056 -0.189092692 -0.136182922 0.045935079 0.138472305 0.012679957 0.003788466 0.013696349 -0.052684775 -0.038499304 -0.008884822 0.056578449 0.047138923 0.007974453 0.043187048 -0.054051017 0.021176095 -0.006421311 -0.023647955 0.000381139 0.034307000 -0.061143657 0.016560186 -0.000781368 -0.000364092 -0.008541872 0.004781646 0.005947780 0.002798654 -0.003490181 -0.005145650 -0.007023807 -0.007973215 -0.003769442 0.003744709 -0.006319769 0.005685839 0.003932275 -0.003692039 0.002005702 -0.008189600 0.000254556 0.001425651 -0.000126588 -0.000349343 0.002332542 0.000658729 -0.003112069 0.007354916 0.003825360 -0.001657510 0.006630004 -0.006876740 0.189092692 0.055348468 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1330.50702407119 -1330.50737871250 -0.000354641315 -1330.50704429898 0.000334413526 -1330.50741265367 -0.000368354694 -1330.50743598862 -0.000023334947 -1330.50743717970 -0.000001191081 -1330.50752458222 -0.000087402518 -1330.50752462793 -0.000000045718 -1330.50752425342 0.000000374509 -1330.50752478488 -0.000000531452 -1330.50752481132 -0.000000026440 -1330.50752481165 -0.000000000331 -1330.50752481206 -0.000000000414 -1330.50752481211 -0.000000000047 -1330.50752481214 -0.000000000030 -1330.50752481210 0.000000000037 -1330.50752481 16 1.326043347597e+03 -5.089978179958e+03 1.458808591386e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77016723. IVT= 93474 IEndB= 93474 NGot= 402653184 MDV= 327571330 LenX= 327571330 LenY= 327546553 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= 12246 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.294917 -88.289549 -18.782651 -18.782504 -18.779706 -18.779003 -9.985282 -9.982676 -9.978487 -9.976070 -9.974393 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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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 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 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 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 1 S 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 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|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 0.74109 1.22729 0.97847 1.00560 1.14216 0.60114 1.79891 1.79639 1.79536 0.21008 0.20973 0.20811 0.71266 0.68578 0.69253 0.56925 0.44346 0.22942 0.74108 1.22731 0.97820 1.00602 1.14617 0.58522 1.79599 1.79839 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0.23491 0.50607 0.20306 0.50437 0.21289 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 S S O O O O C C C C C C H H H H H H H H H H 0.952574 0.984825 -0.553926 -0.533407 -0.546076 -0.532892 -0.188903 -0.378194 -0.588502 -0.588147 -0.418525 -0.560359 0.331089 0.345036 0.302946 0.293696 0.291077 0.286240 0.272527 0.255317 0.290865 0.282739 0.00000 1.00550092e+00 -2.08935757e+00 1.16200074e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.5557 -5.3106 2.9535 6.5922 -111.2459 -85.0595 -96.9693 -14.7757 -10.8559 -0.8573 -13.4877 12.6987 0.7890 -14.7757 -10.8559 -0.8573 101.4836 -12.6924 79.9786 -21.3542 -46.9653 37.6792 -4.1802 -6.7213 23.4584 10.8606 -3288.8048 -601.1774 -537.8780 -131.1576 -114.4263 -90.0503 9.0257 -116.5850 -6.6640 -602.5276 -628.2238 -196.0089 3.4319 -15.7516 -65.6505 0 -1330.5075248 3.563E-9 2.195E-4 -10.0277699,9.4411768,0.5865931,-10.9853439,-8.0710676,-0.6374118 C01 [X(C6H10O4S2)] 1.0055009 -2.0893576 1.1620007 @ 0.000133738 0.000164515 -0.000798904 -0.001131106 0.000282456 0.000380569 0.000010593 -0.000025206 0.000310225 -0.000056673 -0.000238040 0.000365188 0.000239552 -0.000086571 -0.000191839 0.000487138 -0.000138113 -0.000222268 0.000011571 -0.000130670 -0.000104002 -0.000023651 0.000023055 0.000047783 0.000184765 0.000206449 0.000016230 0.000097038 -0.000145681 0.000184927 -0.000029976 0.000021318 0.000122553 0.000047381 0.000235842 -0.000094900 -0.000030437 -0.000003554 0.000012799 -0.000087831 -0.000036989 0.000004689 0.000019983 -0.000035028 -0.000021710 0.000045584 0.000018054 0.000023370 0.000044839 -0.000027078 0.000018052 0.000060991 0.000025559 -0.000066659 0.000004977 -0.000020576 -0.000032938 0.000000791 -0.000016300 -0.000017106 -0.000045363 -0.000021238 0.000049807 0.000016097 -0.000052204 0.000014132 200.1917999999999 AuxInfo=1/0/N:11,12,9,10,7,8,5,6,3,4,2,1/E:(3,4)(7,8)(9,10)/CRV:7.1,8.1,9.1,10.1/rA:22SSO1O1O1O1CCCCCCHHHHHHHHHH/rB:;s1;s1;s2;s2;;s1s7;s2s7;s2s7;s8;s1s11;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000282201 EM64L-G09RevD.01 25-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C6H10O4S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 200.1917999999999 0 1 AuxInfo=1/0/N:11,12,9,10,7,8,5,6,3,4,2,1/E:(3,4)(7,8)(9,10)/CRV:7.1,8.1,9.1,10.1/rA:22SSO1O1O1O1CCCCCCHHHHHHHHHH/rB:;s1;s1;s2;s2;;s1s7;s2s7;s2s7;s8;s1s11;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31891.inp" -scrdir="/scratch/" chk=000282201-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 000282201 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 32 32 16 16 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 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 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.001122 0.000223 0.048974 0.021830 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.505865e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 974.6187223634 156 352 156 55 55 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 22 22 22 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 0 200.1917999999999 AuxInfo=1/0/N:11,12,9,10,7,8,5,6,3,4,2,1/E:(3,4)(7,8)(9,10)/CRV:7.1,8.1,9.1,10.1/rA:22SSO1O1O1O1CCCCCCHHHHHHHHHH/rB:;s1;s1;s2;s2;;s1s7;s2s7;s2s7;s8;s1s11;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.978938 0.000000 1.638536 5.508606 0.000000 1.627593 5.582399 2.841514 0.000000 5.074423 1.635103 6.037286 5.397819 0.000000 6.448989 1.625821 6.763282 7.021007 2.842706 0.000000 2.932296 2.508984 3.158938 4.068726 3.320662 3.823650 0.000000 2.022434 3.304986 2.962770 3.126914 3.384062 4.865433 1.519572 0.000000 3.553080 1.994111 3.804743 4.163676 2.992524 3.073216 1.554003 2.543792 0.000000 4.359064 1.996432 4.615567 5.487299 2.981052 3.073456 1.558034 2.555520 2.395397 0.000000 2.515592 4.517280 3.328345 3.837006 4.480177 6.039748 2.653421 1.553021 3.998165 3.266702 0.000000 1.994167 5.696177 3.001064 3.086638 5.525787 7.264118 3.704528 2.413307 4.821630 4.667376 1.548957 0.000000 2.928810 3.460415 2.571520 4.269801 4.419645 4.556550 1.107701 2.153010 2.209852 2.222442 2.894489 3.767097 0.000000 2.548331 3.100475 3.802953 3.103528 2.687063 4.720980 2.215798 1.104120 2.709829 2.969767 2.244398 2.916125 3.094187 0.000000 3.282591 2.622927 3.787828 3.463900 3.123373 3.736616 2.290394 2.704057 1.099172 3.330827 4.249273 4.778742 2.927675 2.591155 0.000000 4.284782 2.522210 4.153566 4.913475 3.829908 3.039367 2.248543 3.496738 1.099875 2.881442 4.852670 5.668262 2.490418 3.793397 1.834890 0.000000 5.120436 2.526429 5.065309 6.317403 3.821171 3.042089 2.250004 3.506157 2.880149 1.100702 4.119506 5.504722 2.500701 4.026637 3.947017 2.959157 0.000000 4.671517 2.619306 5.117151 5.836328 3.097975 3.728804 2.298776 2.728461 3.330188 1.098102 2.991925 4.515377 2.949768 3.045087 4.126794 3.947140 1.835361 0.000000 3.465494 4.651492 4.423167 4.572935 4.339456 6.165090 3.301564 2.219042 4.582758 3.490152 1.102969 2.216167 3.745114 2.498558 4.846842 5.502643 4.401716 2.887338 0.000000 3.033552 4.806855 3.299581 4.559653 5.081809 6.184057 2.723585 2.198184 4.239572 3.181927 1.103024 2.193086 2.610799 3.118131 4.700940 4.907065 3.789869 2.938363 1.796441 0.000000 2.610419 6.602334 3.120686 3.737869 6.556005 8.122762 4.422808 3.330903 5.622775 5.376588 2.286029 1.097994 4.239204 3.972360 5.640323 6.360366 6.089473 5.219536 2.940120 2.478699 0.000000 2.512973 6.056974 3.830428 3.043514 5.591375 7.672547 4.387268 2.924800 5.328366 5.293754 2.251425 1.100213 4.642393 3.030896 5.116215 6.271877 6.234451 5.060950 2.512954 3.120107 1.835511 0.000000 C6H10O4S2 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 0 200.1917999999999 AuxInfo=1/0/N:11,12,9,10,7,8,5,6,3,4,2,1/E:(3,4)(7,8)(9,10)/CRV:7.1,8.1,9.1,10.1/rA:22SSO1O1O1O1CCCCCCHHHHHHHHHH/rB:;s1;s1;s2;s2;;s1s7;s2s7;s2s7;s8;s1s11;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; 1.4412858 0.3778578 0.3670169 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= 5050 NPrTT= 24590 LenC2= 4624 LenP2D= 15106. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 2.27D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 153 153 153 153 153 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -1329.68326943713 -1329.83807736851 -0.154807931378 -1329.57128956897 0.266787799532 -1329.03293321024 0.538356358732 -1329.03291894983 0.000014260413 -1317.91189917187 11.121019777956 -1328.76039061395 -10.848491442081 -1330.24672869535 -1.486338081399 -1330.17643377733 0.070294918024 -1330.07368749020 0.102746287131 -1330.49588619207 -0.422198701876 -1330.49161686178 0.004269330298 -1330.50624838597 -0.014631524193 -1330.50729403411 -0.001045648139 -1330.50748132871 -0.000187294600 -1330.50751411045 -0.000032781742 -1330.50751628731 -0.000002176861 -1330.50751635955 -0.000000072238 -1330.50751637497 -0.000000015417 -1330.50751637697 -0.000000002002 -1330.50751637713 -0.000000000161 -1330.50751637719 -0.000000000062 -1330.50751637721 -0.000000000024 -1330.50751638 23 1.326043468408e+03 -5.089978538534e+03 1.458808831385e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=77016979. IVT= 93730 IEndB= 93730 NGot= 402653184 MDV= 327571074 LenX= 327571074 LenY= 327546297 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= 12246 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= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 402652804 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=76929916. 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 8.05D-15 1.45D-09 XBig12= 3.37D+02 7.99D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.05D-15 1.45D-09 XBig12= 2.95D+02 3.19D+00. 66 vectors produced by pass 2 Test12= 8.05D-15 1.45D-09 XBig12= 1.14D+00 1.89D-01. 66 vectors produced by pass 3 Test12= 8.05D-15 1.45D-09 XBig12= 1.57D-03 5.51D-03. 54 vectors produced by pass 4 Test12= 8.05D-15 1.45D-09 XBig12= 3.44D-07 6.77D-05. 9 vectors produced by pass 5 Test12= 8.05D-15 1.45D-09 XBig12= 2.29D-11 5.47D-07. 3 vectors produced by pass 6 Test12= 8.05D-15 1.45D-09 XBig12= 1.80D-15 5.62D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-14 Solved reduced A of dimension 330 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 126.02 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 151.336 0.085 115.110 2.200 0.166 111.606 305.793 -13.380 271.995 2.660 3.816 327.043 (Enter /mnt/data/applications/G09/g09/l716.exe) PT832.700S 2018-04-25T04:35:06.000+02:00 -88.29491 -88.28955 -18.78265 -18.78250 -18.77969 -18.77900 -9.98528 -9.98267 -9.97849 -9.97607 -9.97439 -9.96548 -7.88766 -7.88273 -5.90795 -5.90622 -5.90363 -5.90313 -5.90120 -5.89853 -0.97882 -0.97644 -0.89142 -0.89018 -0.83277 -0.79541 -0.69349 -0.67710 -0.64668 -0.62620 -0.57055 -0.54588 -0.49525 -0.49140 -0.46979 -0.45845 -0.44619 -0.43453 -0.42255 -0.41278 -0.40622 -0.39863 -0.38940 -0.37553 -0.37450 -0.35943 -0.35412 -0.26222 -0.26068 -0.25684 -0.25628 -0.25307 -0.25072 -0.24755 -0.24464 -0.11084 -0.10886 -0.08260 -0.08235 -0.04011 -0.02962 -0.01273 -0.00641 0.03526 0.06291 0.07008 0.07984 0.08350 0.09259 0.10011 0.12274 0.12731 0.13870 0.16113 0.16213 0.18281 0.19322 0.20544 0.22471 0.22969 0.24272 0.24597 0.25473 0.26002 0.28596 0.30098 0.30972 0.33174 0.33662 0.35181 0.37715 0.38614 0.39103 0.41082 0.43585 0.43986 0.45223 0.48135 0.53700 0.55560 0.57115 0.58832 0.61961 0.62431 0.65255 0.69822 0.70362 0.73194 0.73447 0.74152 0.76102 0.77067 0.78565 0.80509 0.83322 0.85883 0.87385 0.89280 0.91186 0.92381 0.96176 0.98449 1.00535 1.04713 1.06447 1.11293 1.11996 1.13492 1.19204 1.21623 1.24489 1.33445 1.37517 1.40780 1.43511 1.49884 5.03726 5.06473 5.07890 5.08593 5.09532 5.10457 7.23782 7.29869 22.41140 22.48971 22.53587 22.54596 22.59345 22.61948 41.40189 41.40483 41.40658 41.42133 191.45211 191.52482 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 S S O O O O C C C C C C H H H H H H H H H H 0.952565 0.984757 -0.553927 -0.533404 -0.546072 -0.532873 -0.189138 -0.377972 -0.588491 -0.588097 -0.418573 -0.560347 0.331172 0.344985 0.302950 0.293701 0.291082 0.286221 0.272529 0.255330 0.290860 0.282741 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 S S O O O O C C C C C C 0.952565 0.984757 -0.553927 -0.533404 -0.546072 -0.532873 0.142034 -0.032987 0.008160 -0.010793 0.109286 0.013253 0.00000 9.50957425e-01 2.17911559e+00 -1.03657689e+00 1.51336326e+02 8.54933068e-02 1.15109788e+02 2.20012607e+00 1.66334208e-01 1.11605734e+02 -5.5221 -0.0032 -0.0028 -0.0024 3.0779 15.5953 35.4276 53.8835 77.8134 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 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 34.9297 53.8189 77.8108 94.5766 141.4465 145.3669 188.8390 214.0353 231.8295 242.7624 267.4426 272.8542 336.6966 365.3015 394.2194 465.4077 492.6336 541.7973 561.8316 604.8152 710.0337 771.1506 778.6110 797.3587 825.9250 849.3893 871.1723 891.1847 926.6512 950.2823 962.7382 973.0035 989.3822 1004.5320 1030.1991 1045.3444 1083.5545 1113.2826 1133.2501 1173.7183 1195.2247 1216.4506 1218.4199 1261.4820 1308.1666 1381.5359 1412.9434 1424.1073 1431.7200 1454.9919 3005.1389 3028.1474 3058.3335 3061.3471 3065.7466 3068.4878 3099.7543 3169.1400 3170.7929 3176.4133 6.0167 6.9692 6.1749 5.5475 5.2161 6.3038 5.4417 3.6157 3.3239 5.7666 5.6595 7.5333 3.2347 3.1650 5.7834 8.3023 4.9326 8.5109 5.4385 2.8389 3.8998 1.6281 1.3847 3.8779 4.8838 2.5254 2.3738 2.5527 2.2324 1.4772 2.6764 2.6768 2.6582 1.4522 1.6306 1.4555 1.2540 1.6000 1.4670 1.3621 1.2608 1.7001 1.4641 1.2986 1.2396 1.5279 1.0987 1.1098 1.1092 1.0942 1.0835 1.0590 1.0891 1.0555 1.0570 1.0571 1.1047 1.1135 1.1147 1.1139 0.0043 0.0119 0.0220 0.0292 0.0615 0.0785 0.1143 0.0976 0.1053 0.2002 0.2385 0.3304 0.2161 0.2488 0.5296 1.0595 0.7053 1.4720 1.0114 0.6119 1.1584 0.5705 0.4946 1.4526 1.9628 1.0735 1.0615 1.1945 1.1294 0.7859 1.4616 1.4931 1.5331 0.8634 1.0196 0.9371 0.8675 1.1684 1.1100 1.1056 1.0612 1.4823 1.2806 1.2175 1.2498 1.7182 1.2924 1.3261 1.3397 1.3648 5.7654 5.7215 6.0019 5.8284 5.8533 5.8645 6.2541 6.5889 6.6030 6.6218 9.3436 5.6262 8.0172 1.2222 2.6915 7.4143 1.1304 1.1709 1.4369 8.6843 32.2831 11.9021 1.2824 1.1184 12.8879 14.7064 13.0577 44.6722 48.6002 0.1470 4.2365 8.0036 0.8968 25.3450 85.1486 6.0345 32.1270 60.0777 18.5360 3.4530 56.0506 9.7198 50.8613 7.7354 7.3271 3.6958 1.2616 4.3948 6.0306 0.7886 12.9428 9.2228 21.3447 9.3414 10.0448 1.7825 26.8624 10.7759 5.4107 5.6461 5.1479 7.7517 4.4687 3.8653 2.3320 1.9943 4.4386 0.4673 1.1314 0.7409 16 16 8 8 8 8 6 6 6 6 6 6 1 1 1 1 1 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