Gaussian 09 GINC-KIMIK2065 CBGUSER 000136857 EM64L-G09RevD.01 10-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 84.1719 0 1 AuxInfo=1/0/N:3,4,1,2/E:(1,2)/CRV:3.1,4.3/rA:10S1Si3CCHHHHHH/rB:s1;s2;s2;s3;s3;s3;s4;s4;s4;/rC:;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28376.inp" -scrdir="/scratch/" chk=000136857.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000136857 1 2 3 4 5 6 7 8 9 10 32 28 12 12 1 1 1 1 1 1 31.9720718 27.9769284 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 1 2 2 3 3 3 4 4 4 2 3 4 5 6 7 8 9 10 1.9238 1.8476 1.8477 1.0949 1.095 1.095 1.0948 1.095 1.0949 estimate D2E/DX2|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 1 1 3 2 2 2 5 5 6 2 2 2 8 8 9 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 3 4 4 5 6 7 6 7 7 8 9 10 9 10 10 109.9591 109.9494 112.5523 110.6468 111.8294 111.8275 107.2372 107.2826 107.7858 110.6416 111.8258 111.8332 107.2818 107.2432 107.784 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 1 4 4 4 1 1 1 3 3 3 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 6 7 5 6 7 8 9 10 8 9 10 178.799 59.3227 -61.6684 -58.2538 -177.7302 61.2787 -178.7961 61.6771 -59.3132 58.2513 -61.2755 177.7342 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 46 100 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 10 10 10 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= 990 NPrTT= 4378 LenC2= 970 LenP2D= 3243. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 68 RedAO= T EigKep= 7.44D-03 NBF= 68 NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 68 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 46 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00023 0.01318 0.01461 0.05706 0.06451 0.07707 0.07713 0.10683 0.14298 0.16000 0.16000 0.16000 0.16282 0.17946 0.22583 0.22698 0.25000 0.32362 0.33865 0.34237 0.34244 0.34257 0.34412 0.35475 RFO step: Lambda=-1.13735240D-09. 1 2 3 0.00184083 0.00000173 0.00000000 0.00000158 0.00000009 0.00000009 R1 R2 R3 R4 R5 R6 R7 R8 R9 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 3.88449 3.59439 3.59437 2.09120 2.08187 2.09106 2.09120 2.09106 2.08187 2.16107 2.16104 1.96107 1.93295 1.92481 1.93369 1.89664 1.87719 1.89732 1.93298 1.93369 1.92480 1.87719 1.89663 1.89730 2.08769 -0.01244 -2.11390 -1.05149 3.13156 1.03010 -2.08792 2.11366 0.01221 1.05127 -1.03034 -3.13179 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00003 -0.00001 0.00000 0.00003 0.00000 -0.00001 0.00007 0.00006 -0.00013 -0.00012 0.00008 0.00003 -0.00004 -0.00005 0.00010 -0.00012 0.00003 0.00008 -0.00005 -0.00004 0.00010 -0.00285 -0.00278 -0.00298 -0.00257 -0.00250 -0.00270 0.00285 0.00298 0.00278 0.00257 0.00270 0.00250 0.00003 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00001 0.00000 -0.00007 -0.00006 -0.00006 -0.00005 -0.00004 -0.00003 0.00008 0.00006 0.00006 0.00005 0.00004 0.00004 0.00001 0.00000 0.00000 0.00003 -0.00002 0.00000 0.00003 0.00000 -0.00002 0.00007 0.00007 -0.00013 -0.00013 0.00008 0.00002 -0.00004 -0.00003 0.00011 -0.00013 0.00002 0.00008 -0.00003 -0.00004 0.00011 -0.00293 -0.00284 -0.00304 -0.00262 -0.00253 -0.00273 0.00293 0.00304 0.00284 0.00262 0.00273 0.00254 3.88451 3.59439 3.59437 2.09122 2.08186 2.09106 2.09122 2.09106 2.08185 2.16114 2.16111 1.96093 1.93282 1.92489 1.93371 1.89660 1.87716 1.89742 1.93285 1.93371 1.92488 1.87716 1.89658 1.89741 2.08477 -0.01528 -2.11694 -1.05411 3.12903 1.02736 -2.08499 2.11670 0.01506 1.05389 -1.02761 -3.12925 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000003 0.005063 0.001841 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.717906e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 1 2 2 3 3 3 4 4 4 2 3 4 5 6 7 8 9 10 2.0556 1.9021 1.9021 1.1066 1.1017 1.1065 1.1066 1.1065 1.1017 -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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 1 1 3 2 2 2 5 5 6 2 2 2 8 8 9 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 3 4 4 5 6 7 6 7 7 8 9 10 9 10 10 123.8203 123.8187 112.3608 110.7496 110.2834 110.7924 108.6695 107.555 108.7082 110.7513 110.7925 110.2829 107.5551 108.6686 108.7076 -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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 1 1 1 4 4 4 1 1 1 3 3 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 5 6 7 5 6 7 8 9 10 8 9 119.616 -0.7127 -121.1177 -60.246 179.4252 59.0202 -119.6287 121.1037 0.6997 60.2334 -59.0342 -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 84.1719 AuxInfo=1/0/N:3,4,1,2/E:(1,2)/CRV:3.1,4.3/rA:10S1Si3CCHHHHHH/rB:s1;s2;s2;s3;s3;s3;s4;s4;s4;/rC:;;;;;;;;;; 0.000000 1.923763 0.000000 3.088837 1.847574 0.000000 3.088717 1.847652 3.073405 0.000000 4.046928 2.457400 1.094871 3.283067 0.000000 3.302080 2.473282 1.095005 4.024021 1.763039 0.000000 3.321835 2.473279 1.095036 3.325558 1.763579 1.769371 0.000000 4.046777 2.457383 3.282974 1.094845 3.116905 4.279471 3.620727 0.000000 3.321727 2.473326 3.325521 1.095034 3.620770 4.333810 3.208205 1.763546 0.000000 3.301880 2.473359 4.023984 1.094942 4.279534 4.878507 4.333783 1.763036 1.769299 0.000000 5.7288317 3.8322785 2.5123534 -5.66704 -5.66183 -5.65513 -5.10224 -3.51512 -3.51215 -3.50925 -0.68557 -0.64001 -0.62564 -0.42163 -0.38848 -0.38107 -0.37267 -0.36979 -0.31281 -0.27930 -0.23722 -0.19257 -0.13545 0.04953 0.05625 0.07677 0.12313 0.12815 0.14642 0.16855 0.18222 0.18990 0.24001 0.25324 0.25560 0.27555 0.28079 0.32400 0.34824 0.36758 0.45360 0.46158 0.53790 0.59600 0.62181 0.71205 0.83702 0.87771 1.02759 1.02891 1.06277 1.06777 1.11300 1.12697 4.73236 4.80622 4.90691 5.13976 5.18665 5.19371 5.50512 7.38781 22.56430 22.57995 142.78989 191.59159 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 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 -88.03890 -65.47352 -9.89121 -9.89119 -7.64476 -5.66704 -5.66183 -5.65513 -5.10224 -3.51512 -3.51215 -3.50925 -0.68557 -0.64001 -0.62564 -0.42163 -0.38848 -0.38107 -0.37267 -0.36979 -0.31281 -0.27930 -0.23722 -0.19257 -0.13545 0.04953 0.05625 0.07677 0.12313 0.12815 0.14642 0.16855 0.18222 0.18990 0.24001 0.25324 0.25560 0.27555 0.28079 0.32400 0.34824 0.36758 0.45360 0.46158 0.53790 0.59600 0.62181 0.71205 0.83702 0.87771 1.02759 1.02891 1.06277 1.06777 1.11300 1.12697 4.73236 4.80622 4.90691 5.13976 5.18665 5.19371 5.50512 7.38781 22.56430 22.57995 142.78989 191.59159 0.39616 0.00000 0.00000 0.00000 -0.11460 -0.00117 0.00120 0.00000 0.00002 0.00007 -0.00007 0.00000 0.01634 -0.00001 0.02528 -0.01246 -0.00172 0.00820 0.00000 0.00000 0.00000 0.00909 -0.00311 0.00000 -0.00120 0.00439 0.00000 -0.01132 -0.00293 -0.00099 0.00000 -0.00018 0.00000 0.00000 -0.00126 0.00000 -0.00341 0.00494 0.00001 -0.00475 0.00000 0.00164 -0.00861 0.00001 0.01603 0.00372 0.00000 0.02424 0.00599 0.00000 -0.00150 0.00001 -0.00001 0.00589 0.00000 -0.00111 0.00275 -0.00627 0.00000 -0.00052 0.00000 -0.00498 0.01192 0.10791 -0.00013 0.00000 -0.00503 -1.52034 0.67075 0.00001 0.00000 0.00000 -0.32333 -0.00334 0.00340 0.00000 0.00010 0.00021 -0.00022 0.00000 0.04892 -0.00002 0.07582 -0.03754 -0.00521 0.02476 0.00001 0.00001 0.00001 0.02752 -0.00946 0.00000 -0.00359 0.01356 0.00001 -0.03462 -0.00858 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0.03665 -0.00258 -0.01179 -0.12433 -0.16203 0.90592 0.13315 0.10165 0.50848 1.04639 -0.12106 0.00359 -0.00346 0.01752 -0.00303 -0.01161 0.01442 0.01677 -0.01110 0.01965 -0.01480 0.00390 -0.00207 -0.00006 0.00026 0.00334 0.00082 -0.00085 -0.00034 -0.00076 0.00043 0.00407 0.00045 0.00115 -0.00273 0.00118 0.01046 -0.00284 -0.05752 -0.06549 -0.06616 0.09685 0.03601 -0.11756 -0.00282 -0.02167 -0.02186 -0.04038 0.48774 -0.08059 0.53167 -0.83912 -1.10635 -0.11255 -0.04356 -1.66988 0.25733 0.16821 0.10613 -0.11413 -0.17755 0.02209 -0.47427 -1.24002 0.14037 -0.51717 0.56343 -0.17907 0.30704 -0.21165 -0.00137 -0.76206 1.15891 -1.38107 -0.41395 -0.17007 -0.91763 -1.83823 0.52388 -0.02168 -0.04823 0.15140 0.03152 -0.08777 -0.10297 -0.22336 0.08299 -0.11394 0.09372 -0.04578 0.01366 0.00001 -0.00003 -0.00047 0.00004 0.00014 0.00002 -0.00002 -0.00005 -0.00034 0.00013 0.00010 -0.00004 0.06621 0.09910 -0.06349 -0.08487 0.16705 -0.01960 -0.15913 0.12497 -0.02408 -0.04140 -0.05878 -0.00713 0.07265 0.00460 -0.07198 -0.06863 0.06121 -0.01723 0.09434 0.07347 -0.00146 -0.07883 0.01969 0.05337 -0.07183 -0.06286 -0.00865 -0.03214 -0.00318 -0.01417 -0.08837 0.05733 -0.07599 0.01679 -0.01818 -0.10563 0.07175 0.08944 -0.19826 -0.72404 -0.74492 0.59087 0.18421 0.86602 -0.01542 -0.00802 -0.00258 0.01175 0.00357 0.01377 0.02062 -0.01386 0.01252 -0.01974 0.00526 -0.00253 -0.00004 0.00023 0.00358 0.00010 -0.00053 0.00007 -0.00043 0.00089 0.00360 0.00046 0.00225 -0.00382 0.00655 0.00786 -0.00860 -0.05747 0.09991 -0.01718 -0.10392 0.06663 -0.04084 -0.04061 -0.05469 0.02016 0.15765 0.28370 -0.54133 -0.02711 0.71321 -0.53563 0.82996 1.38498 -0.19874 -1.49565 -0.07518 -0.05217 -0.50030 -0.48752 -0.05400 0.06518 0.44401 -0.23434 -0.56211 0.65841 -0.06629 0.24325 -0.22479 0.25983 -1.02228 0.89733 0.53301 1.27272 1.42116 -1.11244 0.09611 -1.21302 -0.03087 -0.10080 0.22123 -0.00859 -0.14913 -0.10586 -0.20778 0.05725 -0.09480 0.12009 -0.04108 0.00863 -0.00001 -0.00002 0.00017 -0.00051 -0.00018 0.00005 -0.00005 -0.00007 -0.00022 -0.00012 0.00018 0.00014 0.06380 -0.09846 -0.07009 -0.02862 -0.07107 0.16694 0.05113 0.19221 0.01270 -0.06587 0.05607 0.04504 -0.01171 -0.05471 0.00831 0.06436 0.08952 -0.00444 0.11719 -0.03969 -0.01361 0.04654 0.02365 -0.05463 0.06666 -0.03226 -0.06890 -0.04430 0.02013 0.02979 -0.07920 -0.02022 0.01437 0.02464 -0.07097 0.15207 0.10963 -0.08519 0.49173 0.73411 -0.74573 -0.69077 -0.03407 0.62635 0.00716 -0.02256 -0.00473 0.00441 0.01047 0.00448 0.01571 0.01357 0.01429 0.02100 0.00351 0.00271 0.00007 0.00025 -0.00117 0.00351 0.00109 -0.00008 0.00073 0.00082 0.00404 0.00015 0.00200 0.00294 -0.00140 -0.00570 -0.01367 -0.02713 -0.05314 0.12609 0.03964 0.12193 0.01442 -0.05026 0.08076 0.12474 0.03664 0.16709 0.00995 0.31075 1.08534 -0.52538 1.39237 -1.06712 0.01106 1.11060 -0.09117 -0.21918 0.49633 -0.07409 -0.09921 -0.45147 -0.30379 0.15504 -0.77554 -0.56133 -0.43365 0.06546 -0.24294 0.22589 -0.90433 -0.89917 -0.83417 -1.27059 1.26129 1.30454 -0.42884 -0.84226 -0.04268 -0.05076 -0.20013 -0.08181 -0.00299 -0.15300 -0.19173 -0.07000 -0.08812 -0.13060 -0.04523 -0.01482 0.00001 -0.00003 0.00017 -0.00044 0.00014 0.00002 -0.00002 0.00005 -0.00034 0.00013 0.00010 0.00004 0.06619 -0.09908 -0.06354 -0.08484 0.16687 -0.01959 0.15926 -0.12507 0.02406 -0.04142 -0.05878 0.00712 0.07264 0.00464 0.07202 -0.06854 0.06127 -0.01722 -0.09431 0.07348 0.00146 0.07884 0.01966 -0.05329 -0.07186 -0.06292 0.00855 -0.03213 0.00319 -0.01417 -0.08843 -0.05724 -0.07598 0.01677 0.01816 -0.10561 0.07173 -0.08946 -0.19340 0.72561 0.74240 0.59355 -0.18564 0.86584 -0.01542 -0.00802 0.00259 0.01176 -0.00359 0.01376 0.02062 -0.01386 0.01250 0.01975 0.00526 -0.00253 -0.00004 0.00023 -0.00087 0.00348 -0.00053 0.00007 -0.00043 -0.00089 0.00360 0.00046 0.00225 0.00383 0.00655 -0.00786 -0.00860 -0.05746 0.09981 -0.01718 0.10400 -0.06670 0.04083 -0.04064 -0.05469 -0.02016 0.15763 0.28401 0.54104 -0.02641 0.71373 -0.53575 -0.82924 1.38484 0.19958 1.49569 -0.07529 0.05289 -0.50014 -0.48770 0.05319 0.06515 -0.44375 -0.23447 -0.56298 -0.65780 -0.06625 0.24321 0.22474 0.25976 -1.02206 -0.89773 0.52418 -1.27687 -1.41633 -1.11819 -0.09392 -1.21307 -0.03087 -0.10084 -0.22126 -0.00861 0.14931 -0.10560 -0.20782 0.05729 -0.09469 -0.12020 -0.04109 0.00864 0.00001 -0.00002 -0.00001 -0.00050 0.00011 0.00009 0.00003 -0.00002 -0.00025 -0.00005 0.00004 0.00027 0.06288 -0.09931 -0.05923 -0.08567 -0.11848 -0.13288 -0.15148 -0.04812 0.13454 0.02840 0.01737 -0.00079 -0.01847 0.08876 -0.03806 0.02472 -0.09858 -0.04505 -0.00611 -0.01846 0.11274 -0.00430 -0.04832 -0.00978 0.00951 -0.04979 0.01004 -0.02294 0.13726 0.02352 -0.02339 -0.04786 -0.05007 0.03666 0.00251 -0.01171 -0.12441 0.16177 0.90458 -0.13913 -0.10382 0.50716 -1.04715 -0.12220 0.00359 -0.00347 -0.01752 -0.00303 0.01160 0.01445 0.01677 -0.01110 0.01964 0.01483 0.00390 -0.00207 -0.00006 0.00026 -0.00011 0.00343 -0.00085 -0.00034 -0.00076 -0.00043 0.00407 0.00045 0.00115 0.00273 0.00119 -0.01046 -0.00284 -0.05753 -0.06543 -0.06614 -0.09687 -0.03596 0.11755 -0.00286 -0.02167 0.02186 -0.04038 0.48765 0.07982 0.53161 -0.83858 -1.10588 0.11164 -0.04467 1.67081 -0.25781 0.16885 -0.10615 -0.11444 -0.17772 -0.02252 -0.47430 1.24024 0.14070 -0.51775 -0.56281 -0.17892 0.30710 0.21162 -0.00155 -0.76170 -1.15882 -1.37768 0.42297 0.17406 -0.91562 1.83927 0.52591 -0.02169 -0.04827 -0.15140 0.03154 0.08792 -0.10282 -0.22336 0.08299 -0.11385 -0.09386 -0.04578 0.01366 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Si 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 H 1S 2S 6 H 1S 2S 7 H 1S 2S 8 H 1S 2S 9 H 1S 2S 10 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 H 1S|2S|6 H 1S|2S|7 H 1S|2S|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S 0.74105 1.22735 0.97734 1.00995 1.05297 0.97878 1.80029 1.80829 1.78921 0.20995 0.20966 0.21401 0.73453 0.82152 0.55744 0.61158 0.95425 0.63149 0.74968 1.22036 0.89739 1.08398 0.88053 0.31910 1.98121 1.97959 1.96713 0.00510 0.00755 0.01389 0.54192 0.49587 0.34142 0.09768 0.22782 0.41470 1.17413 0.81443 0.71046 0.81165 0.93070 0.93362 0.91466 0.22807 0.24446 0.25742 1.17413 0.81443 0.71046 0.81164 0.93070 0.93362 0.91466 0.22815 0.24439 0.25741 0.50750 0.25393 0.50314 0.22086 0.50030 0.21740 0.50751 0.25393 0.50031 0.21741 0.50317 0.22082 3.9612 0.0063 -0.6128 4.0083 -46.4112 -39.2728 -37.6296 -0.0126 -0.1036 0.0002 -5.3067 1.8318 3.4749 -0.0126 -0.1036 0.0002 45.1600 0.0562 3.9937 11.1317 0.0385 -0.0026 10.9438 0.0182 0.0064 -0.0002 -422.3582 -289.4850 -74.9984 -0.0758 -2.7503 -0.1400 0.0087 2.8159 0.0030 -125.0010 -79.1373 -61.0948 -0.0107 1.7713 -0.0288 0 0 0 0 0 0 0 0 0 0 84.1719 AuxInfo=1/0/N:3,4,1,2/E:(1,2)/CRV:3.1,4.3/rA:10S1Si3CCHHHHHH/rB:s1;s2;s2;s3;s3;s3;s4;s4;s4;/rC:;;;;;;;;;; 0.000000 2.055584 0.000000 3.492229 1.902068 0.000000 3.492195 1.902058 3.160446 0.000000 4.189928 2.516722 1.106613 3.386012 0.000000 3.493842 2.506873 1.101681 4.104016 1.794102 0.000000 4.199901 2.517254 1.106539 3.376728 1.785413 1.794477 0.000000 4.190001 2.516737 3.385934 1.106613 3.240120 4.386573 3.690722 0.000000 4.199784 2.517245 3.376839 1.106539 3.691021 4.375678 3.220508 1.785414 0.000000 3.493781 2.506856 4.104013 1.101679 4.386574 4.945264 4.375639 1.794091 1.794468 0.000000 5.8776384 3.0524767 2.0617482 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= 66 66 66 66 66 MxSgAt= 10 MxSgA2= 10. 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 10 10 10 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 10 10 10 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 10 10 10 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 10 10 10 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 10 10 10 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 10 10 10 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 10 10 10 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 10 10 10 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 10 10 10 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 10 10 10 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 10 10 10 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 10 10 10 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 10 10 10 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 10 10 10 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 10 10 10 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 10 10 10 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 10 10 10 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 10 10 10 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 10 10 10 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= 990 NPrTT= 4378 LenC2= 960 LenP2D= 3201. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 68 RedAO= T EigKep= 1.46D-02 NBF= 68 NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 68 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= 66 66 66 66 66 MxSgAt= 10 MxSgA2= 10. 1 Closed 1 0 1 -766.771057112842 -766.851034724481 -0.079977611638 -766.918689448688 -0.067654724208 -766.878884623958 0.039804824730 -766.979268070639 -0.100383446681 -766.980896897981 -0.001628827342 -766.980987361013 -0.000090463032 -766.980989308529 -0.000001947515 -766.981110173320 -0.000120864792 -766.981110231915 -0.000000058594 -766.981110168961 0.000000062953 -766.981110241519 -0.000000072558 -766.981110246125 -0.000000004606 -766.981110246463 -0.000000000338 -766.981110246467 -0.000000000004 -766.981110246 15 7.650980650376e+02 -2.234254848252e+03 4.950823600790e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=3676391. IVT= 33258 IEndB= 33258 NGot= 402653184 MDV= 399866896 LenX= 399866896 LenY= 399861831 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= 2346 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.55846404e+00 2.47006862e-03 -2.41088467e-01 1 2 3 4 5 6 7 8 9 10 16 14 6 6 1 1 1 1 1 1 -0.096064734 -0.000165306 0.007909562 0.042662046 0.000104657 0.017012057 0.024384609 -0.019316461 -0.016925397 0.024317700 0.019338113 -0.016910812 0.009307487 -0.004618597 -0.000434550 -0.003329085 -0.004158605 -0.000937224 -0.003622467 0.005038396 0.005841536 0.009308523 0.004659713 -0.000441146 -0.003604875 -0.005054848 0.005844147 -0.003359204 0.004172938 -0.000958173 0.096064734 0.021853218 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -767.023504308449 -767.023527078021 -0.000022769572 -767.023526948417 0.000000129604 -767.023527101518 -0.000000153102 -767.023527115142 -0.000000013624 -767.023527115252 -0.000000000110 -767.023527115255 -0.000000000003 -767.023527115258 -0.000000000002 -767.023527115 8 7.645289413993e+02 -2.210713383695e+03 4.835087003914e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=3676391. IVT= 33258 IEndB= 33258 NGot= 402653184 MDV= 399866896 LenX= 399866896 LenY= 399861831 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= 2346 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 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 -88.048357 -65.493402 -9.904182 -9.904174 -7.649322 -5.671269 -5.667508 -5.660467 -5.114897 -3.528656 -3.524791 -3.522454 -0.671412 -0.641469 -0.617564 -0.425482 -0.390741 -0.386957 -0.376796 -0.375222 -0.308808 -0.284020 -0.230924 -0.195331 -0.098851 -0.024654 0.058477 0.061097 0.111883 0.122525 0.152184 0.162838 0.168933 0.182737 0.231577 0.256145 0.259210 0.261246 0.275178 0.311162 0.347701 0.369351 0.421125 0.457708 0.533195 0.577409 0.613387 0.726103 0.809043 0.878600 0.991527 1.020170 1.023304 1.032678 1.094983 1.102036 4.710039 4.745254 4.892518 5.131907 5.163456 5.245543 5.421128 7.366317 22.538882 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0.40648 -1.02603 1.12800 0.04915 1.16210 0.52292 1.12336 -0.08117 0.15500 -0.04261 -0.61720 0.22647 -0.39389 -0.34957 0.14002 -0.55945 -0.64196 0.11353 -0.15696 0.19265 0.01381 -0.93116 -0.87161 0.47414 1.17882 1.38143 1.31301 -0.93470 0.25326 0.01489 -0.07474 -0.21396 -0.01163 0.08182 -0.15796 -0.15870 -0.01713 -0.09466 -0.11300 -0.03809 -0.00236 -0.00001 -0.00001 0.00021 -0.00047 -0.00009 -0.00005 0.00000 0.00002 -0.00008 0.00000 0.00001 0.00020 0.07653 -0.09797 -0.03752 -0.08081 -0.00107 -0.18162 -0.16823 -0.00117 0.12134 -0.02502 -0.00059 -0.00134 -0.00095 -0.00441 -0.11843 -0.04087 0.04669 -0.00006 -0.06153 -0.00278 0.11124 -0.03606 -0.03792 0.00047 0.00061 0.00202 0.04570 -0.04207 0.13616 -0.00022 0.00734 -0.04295 0.02145 -0.00026 -0.00442 -0.04660 -0.19827 0.18634 -0.92115 0.13420 0.02871 0.01160 -0.44061 1.04337 -0.00007 -0.00210 -0.01460 0.00013 0.00430 0.00916 0.00427 0.00744 0.02216 0.01324 0.00162 0.00127 0.00011 0.00019 -0.00189 0.00295 0.00159 0.00039 0.00001 0.00004 0.00300 0.00000 0.00189 0.00238 0.00154 -0.01070 -0.00290 -0.05856 -0.00050 -0.09725 -0.10759 -0.00051 0.10741 -0.01547 0.00017 0.03371 -0.00270 -0.01944 -0.86880 0.04566 0.03774 -0.00709 -1.40244 -0.06851 1.44933 -0.82072 0.15384 0.07259 0.00146 -0.00255 -0.28230 -0.31378 1.22151 -0.00206 -0.44135 -0.37492 -0.15174 -0.00075 0.12823 -0.40024 -0.71420 -1.15670 1.40408 -0.49633 -0.04621 -0.02738 0.96002 -1.74099 -0.00020 -0.06148 -0.14883 -0.00082 0.03075 -0.15757 -0.13144 -0.11442 -0.11899 -0.09531 -0.03362 -0.02256 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Si 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 H 1S 2S 6 H 1S 2S 7 H 1S 2S 8 H 1S 2S 9 H 1S 2S 10 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 H 1S|2S|6 H 1S|2S|7 H 1S|2S|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S 0.74110 1.22728 0.97842 1.00935 1.06206 0.97462 1.79212 1.80746 1.79460 0.21222 0.21028 0.21328 0.61510 0.80347 0.62234 0.58948 0.95733 0.76856 0.74970 1.22036 0.89769 1.08498 0.87007 0.36564 1.97817 1.97816 1.96521 0.00636 0.00851 0.01538 0.51068 0.47859 0.30400 0.11761 0.26941 0.38360 1.17417 0.81449 0.70610 0.83122 0.92050 0.92039 0.91050 0.23203 0.25136 0.24199 1.17417 0.81449 0.70610 0.83122 0.92058 0.92031 0.91050 0.23200 0.25138 0.24199 0.49903 0.24157 0.49960 0.22426 0.49911 0.24208 0.49903 0.24157 0.49911 0.24207 0.49961 0.22426 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 S Si C C H H H H H H -0.379062 0.795876 -1.002747 -1.002753 0.259401 0.276133 0.258807 0.259397 0.258813 0.276136 0.00000 1.71044829e+00 2.90554528e-03 4.95615092e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.3475 0.0074 1.2597 4.5264 -46.8201 -39.4560 -39.8432 -0.0126 -2.3338 -0.0039 -4.7804 2.5838 2.1965 -0.0126 -2.3338 -0.0039 61.5082 0.0851 18.7712 16.4048 0.0494 8.2537 19.0487 0.0331 5.6499 0.0047 -517.4303 -302.5928 -100.8343 -0.1545 -73.2011 -0.2063 -0.1232 -61.9359 -0.1071 -141.7973 -99.4342 -69.6768 -0.0460 -23.4225 -0.0504 0 -767.0235271 1.481E-9 4.413E-6 -3.554083,1.9210061,1.6330769,-0.0093411,-1.7351362,-0.0029277 C01 [X(C2H6S1Si1)] 1.7104483 0.0029055 0.4956151 @ -0.000004256 0.000000736 -0.000010497 0.000006907 -0.000000051 -0.000004856 -0.000006947 -0.000007465 -0.000001612 -0.000006292 0.000007335 -0.000001142 0.000003808 0.000004472 0.000001802 0.000001807 0.000003180 0.000001400 -0.000001375 0.000001371 0.000004948 0.000004475 -0.000004682 0.000002290 -0.000000724 -0.000001914 0.000005421 0.000002599 -0.000002981 0.000002246 84.1719 AuxInfo=1/0/N:3,4,1,2/E:(1,2)/CRV:3.1,4.3/rA:10S1Si3CCHHHHHH/rB:s1;s2;s2;s3;s3;s3;s4;s4;s4;/rC:;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000136857 EM64L-G09RevD.01 10-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 24 C1[X(C2H6SSi)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 84.1719 0 1 AuxInfo=1/0/N:3,4,1,2/E:(1,2)/CRV:3.1,4.3/rA:10S1Si3CCHHHHHH/rB:s1;s2;s2;s3;s3;s3;s4;s4;s4;/rC:;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24493.inp" -scrdir="/scratch/" chk=000136857-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 000136857 1 2 3 4 5 6 7 8 9 10 32 28 12 12 1 1 1 1 1 1 31.9720718 27.9769284 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000035 0.000014 0.023079 0.009046 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.603592e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 195.6522052140 68 144 68 24 24 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 10 10 10 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 84.1719 AuxInfo=1/0/N:3,4,1,2/E:(1,2)/CRV:3.1,4.3/rA:10S1Si3CCHHHHHH/rB:s1;s2;s2;s3;s3;s3;s4;s4;s4;/rC:;;;;;;;;;; 0.000000 2.055584 0.000000 3.492229 1.902068 0.000000 3.492196 1.902059 3.160446 0.000000 4.189929 2.516722 1.106614 3.386013 0.000000 3.493842 2.506872 1.101680 4.104016 1.794102 0.000000 4.199902 2.517254 1.106539 3.376728 1.785414 1.794476 0.000000 4.190001 2.516737 3.385935 1.106613 3.240121 4.386574 3.690722 0.000000 4.199785 2.517246 3.376840 1.106539 3.691022 4.375678 3.220508 1.785414 0.000000 3.493781 2.506856 4.104012 1.101678 4.386574 4.945263 4.375640 1.794091 1.794468 0.000000 C2H6SSi C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 84.1719 AuxInfo=1/0/N:3,4,1,2/E:(1,2)/CRV:3.1,4.3/rA:10S1Si3CCHHHHHH/rB:s1;s2;s2;s3;s3;s3;s4;s4;s4;/rC:;;;;;;;;;; 5.8776378 3.0524764 2.0617481 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= 990 NPrTT= 4378 LenC2= 960 LenP2D= 3201. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 68 RedAO= T EigKep= 1.46D-02 NBF= 68 NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 68 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= 66 66 66 66 66 MxSgAt= 10 MxSgA2= 10. 1 Closed 1 0 1 -766.836530725287 -766.904620688663 -0.068089963376 -766.950036753856 -0.045416065194 -766.493803625701 0.456233128155 -766.979189546285 -0.485385920583 -767.023307445931 -0.044117899646 -767.023400951803 -0.000093505872 -767.023415755917 -0.000014804115 -767.023515230823 -0.000099474905 -767.023514970097 0.000000260725 -767.023515169017 -0.000000198920 -767.023515347507 -0.000000178489 -767.023515347784 -0.000000000277 -767.023515347791 -0.000000000007 -767.023515347791 0.000000000000 -767.023515348 15 7.645290301584e+02 -2.210713752296e+03 4.835090015755e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=3676503. IVT= 33370 IEndB= 33370 NGot= 402653184 MDV= 399866784 LenX= 399866784 LenY= 399861719 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= 2346 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= 10. Will process 11 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111 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= 402653012 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=3644564. 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= 2346 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 3.20D-15 3.03D-09 XBig12= 2.98D+02 1.42D+01. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 3.20D-15 3.03D-09 XBig12= 1.54D+02 4.16D+00. 30 vectors produced by pass 2 Test12= 3.20D-15 3.03D-09 XBig12= 1.95D+00 3.49D-01. 30 vectors produced by pass 3 Test12= 3.20D-15 3.03D-09 XBig12= 1.83D-03 1.43D-02. 17 vectors produced by pass 4 Test12= 3.20D-15 3.03D-09 XBig12= 5.82D-07 1.98D-04. 3 vectors produced by pass 5 Test12= 3.20D-15 3.03D-09 XBig12= 1.18D-10 2.60D-06. 1 vectors produced by pass 6 Test12= 3.20D-15 3.03D-09 XBig12= 5.06D-15 1.70D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 141 with 33 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 62.03 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 89.596 0.000 56.919 0.003 0.000 39.569 227.378 -0.001 81.267 0.071 0.000 62.228 (Enter /mnt/data/applications/G09/g09/l716.exe) PT72.600S 2017-07-10T15:12:06.000+02:00 -88.04834 -65.49339 -9.90418 -9.90418 -7.64931 -5.67125 -5.66749 -5.66045 -5.11489 -3.52865 -3.52478 -3.52245 -0.67141 -0.64147 -0.61756 -0.42548 -0.39074 -0.38696 -0.37680 -0.37522 -0.30881 -0.28401 -0.23091 -0.19532 -0.09885 -0.02465 0.05847 0.06109 0.11188 0.12252 0.15219 0.16284 0.16894 0.18274 0.23157 0.25614 0.25921 0.26124 0.27518 0.31119 0.34771 0.36935 0.42114 0.45771 0.53320 0.57742 0.61339 0.72608 0.80904 0.87860 0.99153 1.02017 1.02330 1.03268 1.09498 1.10204 4.71007 4.74526 4.89250 5.13192 5.16347 5.24555 5.42113 7.36634 22.53887 22.56884 142.69936 191.56572 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 S Si C C H H H H H H -0.379088 0.795911 -1.002773 -1.002780 0.259412 0.276136 0.258815 0.259408 0.258822 0.276138 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 S Si C C -0.379088 0.795911 -0.208410 -0.208413 0.00000 -1.78073013e+00 3.10492027e-05 1.03868913e-03 8.95963685e+01 -1.26720486e-04 5.69187700e+01 2.93520752e-03 -1.08894381e-04 3.95691646e+01 -61.1560 -13.4648 0.0031 0.0031 0.0040 8.3584 14.2805 47.2441 194.0265 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -61.1071 47.1531 194.0248 197.3889 201.4632 507.7549 704.5449 715.5538 754.7247 829.6521 835.1882 931.7095 1298.1679 1306.4608 1429.0082 1433.6913 1439.2525 1447.9964 2981.0221 2983.4413 3074.2994 3076.6742 3120.8489 3120.8681 1.0207 1.0609 3.8320 4.5219 2.5954 6.3488 3.0063 5.2756 1.1652 1.5556 1.3034 1.5008 1.1895 1.1738 1.0493 1.0592 1.0455 1.0492 1.0352 1.0352 1.0971 1.0973 1.0981 1.0979 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