Gaussian 09 GINC-KIMIK2031 CBGUSER 000009251 EM64L-G09RevD.01 16-Apr-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 68.0971 0 1 AuxInfo=1/0/N:2,3,4,1/E:(2,3)/rA:10SCCCHHHHHH/rB:;s1s2;s1s2;s2;s2;s3;s3;s4;s4;/rC:;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3167.inp" -scrdir="/scratch/" chk=000009251.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000009251 1 2 3 4 5 6 7 8 9 10 32 12 12 12 1 1 1 1 1 1 31.9720718 12.0000000 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 R10 1 1 2 2 2 2 3 3 4 4 3 4 3 4 5 6 7 8 9 10 1.8239 1.8239 1.5479 1.5478 1.0987 1.095 1.0952 1.0932 1.0934 1.0952 estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 3 4 4 5 1 1 1 2 2 7 1 1 1 2 2 9 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 6 5 6 6 2 7 8 7 8 8 2 9 10 9 10 10 75.629 92.5122 113.6363 114.7543 113.64 114.7641 107.2774 89.306 113.4535 115.6469 114.17 114.6344 108.7529 89.3091 115.6446 113.4558 114.6277 114.1709 108.7553 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 3 3 3 4 4 4 5 5 5 6 6 6 3 3 3 5 5 5 6 6 6 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 4 4 4 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 2 7 8 2 9 10 1 7 8 1 7 8 1 7 8 1 9 10 1 9 10 1 9 10 25.1537 -91.0201 142.3216 -25.1551 -142.3166 91.0217 -29.055 86.4661 -147.131 88.16 -156.3188 -29.9159 -147.8674 -32.3462 94.0566 29.0553 147.1288 -86.4702 -88.1566 29.9169 156.3179 147.8595 -94.0671 32.334 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 63 100 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= 820 NPrTT= 3842 LenC2= 817 LenP2D= 3095. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 60 RedAO= T EigKep= 6.74D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 63 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00065 0.02729 0.03956 0.04214 0.05153 0.05936 0.06010 0.06978 0.07549 0.09640 0.09715 0.10365 0.10366 0.15713 0.22407 0.23644 0.25512 0.27105 0.33911 0.34029 0.34221 0.34371 0.34433 0.36342 RFO step: Lambda=-5.09112477D-08. 1 2 3 0.00236992 0.00000358 0.00000000 0.00000511 0.00000381 0.00000381 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 3.64500 3.64500 2.94347 2.94347 2.08473 2.08547 2.08009 2.07852 2.07852 2.08009 1.30758 1.70569 1.93518 1.99715 1.93518 1.99715 1.88928 1.61021 1.91910 1.96035 1.99370 2.02763 1.93018 1.61021 1.96035 1.91910 2.02763 1.99370 1.93018 0.20150 -1.83750 2.28828 -0.20150 -2.28828 1.83750 -0.24390 1.73004 -2.27352 1.77880 -2.53045 -0.25081 -2.36157 -0.38763 1.89200 0.24390 2.27351 -1.73004 -1.77880 0.25081 2.53044 2.36157 -1.89200 0.38763 0.00001 0.00001 0.00003 0.00003 0.00003 -0.00004 0.00004 0.00001 0.00001 0.00004 0.00001 0.00000 -0.00002 0.00001 -0.00002 0.00001 0.00003 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00002 0.00001 0.00001 0.00003 0.00002 0.00001 -0.00001 -0.00002 -0.00003 0.00002 0.00001 0.00000 -0.00002 -0.00001 -0.00002 0.00001 0.00003 0.00002 -0.00002 0.00000 -0.00001 -0.00013 -0.00013 0.00030 0.00030 0.00018 -0.00027 0.00021 0.00001 0.00000 0.00021 0.00041 0.00029 -0.00005 -0.00040 -0.00006 -0.00040 0.00056 0.00036 0.00019 -0.00012 0.00021 -0.00030 -0.00022 0.00036 -0.00012 0.00019 -0.00030 0.00021 -0.00022 -0.00285 -0.00328 -0.00305 0.00285 0.00305 0.00328 0.00346 0.00390 0.00348 0.00352 0.00396 0.00354 0.00392 0.00436 0.00394 -0.00346 -0.00348 -0.00390 -0.00352 -0.00354 -0.00396 -0.00391 -0.00394 -0.00436 -0.00003 -0.00004 0.00000 0.00000 -0.00012 0.00005 -0.00011 0.00002 0.00002 -0.00011 0.00001 0.00000 -0.00011 0.00007 -0.00011 0.00007 0.00007 0.00003 0.00002 0.00003 -0.00001 -0.00010 0.00003 0.00003 0.00002 0.00002 -0.00010 0.00000 0.00003 -0.00014 -0.00015 -0.00023 0.00014 0.00023 0.00015 0.00017 0.00021 0.00015 0.00001 0.00005 -0.00001 0.00006 0.00010 0.00004 -0.00017 -0.00015 -0.00020 -0.00001 0.00001 -0.00004 -0.00006 -0.00005 -0.00010 -0.00016 -0.00017 0.00030 0.00030 0.00006 -0.00022 0.00010 0.00002 0.00002 0.00010 0.00041 0.00028 -0.00017 -0.00032 -0.00016 -0.00032 0.00062 0.00039 0.00020 -0.00009 0.00021 -0.00041 -0.00018 0.00039 -0.00009 0.00020 -0.00041 0.00021 -0.00018 -0.00298 -0.00342 -0.00327 0.00298 0.00327 0.00342 0.00363 0.00411 0.00364 0.00353 0.00401 0.00354 0.00398 0.00446 0.00399 -0.00363 -0.00364 -0.00410 -0.00353 -0.00353 -0.00400 -0.00398 -0.00399 -0.00445 3.64483 3.64483 2.94377 2.94377 2.08479 2.08525 2.08019 2.07854 2.07854 2.08019 1.30800 1.70597 1.93502 1.99682 1.93502 1.99682 1.88991 1.61060 1.91930 1.96026 1.99391 2.02723 1.93000 1.61060 1.96026 1.91930 2.02723 1.99391 1.93000 0.19851 -1.84093 2.28501 -0.19851 -2.28501 1.84093 -0.24027 1.73414 -2.26988 1.78233 -2.52644 -0.24728 -2.35759 -0.38317 1.89599 0.24027 2.26988 -1.73414 -1.78233 0.24728 2.52644 2.35759 -1.89599 0.38318 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000043 0.000018 0.008158 0.002370 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.874775e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 1 1 2 2 2 2 3 3 4 4 3 4 3 4 5 6 7 8 9 10 1.9288 1.9288 1.5576 1.5576 1.1032 1.1036 1.1007 1.0999 1.0999 1.1007 -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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 3 3 3 3 4 4 5 1 1 1 2 2 7 1 1 1 2 2 9 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 6 5 6 6 2 7 8 7 8 8 2 9 10 9 10 10 74.919 97.7287 110.8779 114.428 110.8778 114.4281 108.248 92.2583 109.9562 112.32 114.2303 116.1749 110.5911 92.2583 112.32 109.9562 116.1747 114.2304 110.5912 -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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 4 4 4 3 3 3 4 4 4 5 5 5 6 6 6 3 3 3 5 5 5 6 6 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 4 4 4 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 2 7 8 2 9 10 1 7 8 1 7 8 1 7 8 1 9 10 1 9 10 1 9 11.5449 -105.2811 131.1091 -11.5449 -131.1089 105.2812 -13.9746 99.1239 -130.2628 101.9176 -144.9839 -14.3706 -135.3081 -22.2096 108.4037 13.9746 130.2628 -99.1239 -101.9177 14.3705 144.9838 135.308 -108.4038 -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 68.0971 AuxInfo=1/0/N:2,3,4,1/E:(2,3)/rA:10SCCCHHHHHH/rB:;s1s2;s1s2;s2;s2;s3;s3;s4;s4;/rC:;;;;;;;;;; 0.000000 2.377887 0.000000 1.823915 1.547925 0.000000 1.823899 1.547843 2.236500 0.000000 2.843921 1.098706 2.228668 2.228640 0.000000 3.365081 1.094954 2.239287 2.239331 1.766543 0.000000 2.473078 2.232422 1.095176 2.731290 3.129165 2.516849 0.000000 2.499559 2.236490 1.093206 3.201694 2.498072 2.859697 1.778852 0.000000 2.499682 2.236507 3.201861 1.093428 2.498045 2.859879 3.807919 4.049200 0.000000 2.473103 2.232369 2.731332 1.095189 3.129151 2.516905 2.799300 3.807756 1.779069 0.000000 10.1607356 6.7359437 4.6055046 -5.69292 -5.68963 -5.67841 -0.79852 -0.61707 -0.61241 -0.50514 -0.43534 -0.41169 -0.36471 -0.34557 -0.32102 -0.29711 -0.25732 -0.18095 -0.00659 0.03274 0.10592 0.11320 0.12092 0.14599 0.16872 0.20433 0.21819 0.23156 0.25103 0.26872 0.27217 0.29314 0.32074 0.33745 0.34800 0.41093 0.42656 0.52388 0.59538 0.61535 0.66627 0.86084 0.91297 0.91449 1.02053 1.07069 1.07877 1.14664 1.16844 1.25942 5.13831 5.15779 5.17251 7.34466 22.49261 22.55526 22.63429 191.58184 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 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 -88.06661 -9.91679 -9.91677 -9.90788 -7.67035 -5.69292 -5.68963 -5.67841 -0.79852 -0.61707 -0.61241 -0.50514 -0.43534 -0.41169 -0.36471 -0.34557 -0.32102 -0.29711 -0.25732 -0.18095 -0.00659 0.03274 0.10592 0.11320 0.12092 0.14599 0.16872 0.20433 0.21819 0.23156 0.25103 0.26872 0.27217 0.29314 0.32074 0.33745 0.34800 0.41093 0.42656 0.52388 0.59538 0.61535 0.66627 0.86084 0.91297 0.91449 1.02053 1.07069 1.07877 1.14664 1.16844 1.25942 5.13831 5.15779 5.17251 7.34466 22.49261 22.55526 22.63429 191.58184 0.39616 0.00000 0.00000 0.00000 -0.11460 0.00000 0.00185 0.00004 0.01660 0.00001 0.02241 0.01351 0.00238 0.01313 0.00000 0.00000 -0.00332 0.00000 -0.00819 -0.00030 0.00000 0.01324 0.00287 0.00492 0.00000 0.00482 0.00000 0.00244 0.00000 -0.00286 0.00000 0.00132 0.00000 -0.00048 0.00329 -0.00543 0.00000 0.01051 -0.00001 0.01426 0.00031 0.00000 -0.01951 0.00948 0.00802 -0.00005 -0.00987 0.00401 0.00000 0.00000 0.00010 -0.00326 0.00011 -0.00362 0.00000 0.10875 -0.00061 0.00000 0.00044 -1.52039 0.67075 0.00001 0.00001 0.00000 -0.32336 0.00000 0.00528 0.00012 0.04956 0.00004 0.06722 0.04061 0.00721 0.03966 0.00000 0.00001 -0.01001 0.00000 -0.02484 -0.00087 0.00000 0.04045 0.00907 0.01440 0.00000 0.01446 0.00000 0.00744 0.00000 -0.00819 0.00000 0.00381 0.00000 -0.00136 0.00976 -0.01623 -0.00001 0.03125 -0.00004 0.04125 0.00084 0.00000 -0.05527 0.02670 0.02283 -0.00014 -0.02855 0.01144 0.00001 -0.00001 0.00018 -0.00929 0.00036 -0.01363 0.00000 0.44326 -0.00182 0.00000 0.00127 1.82463 0.01363 -0.00013 -0.00012 -0.00003 0.53997 0.00000 -0.00933 -0.00022 -0.10966 -0.00008 -0.15169 -0.09250 -0.01692 -0.09207 0.00000 -0.00001 0.02310 0.00001 0.05866 0.00180 0.00000 -0.09870 -0.02483 -0.02928 -0.00001 -0.03295 0.00000 -0.01792 0.00001 0.01473 -0.00001 -0.00736 0.00000 0.00237 -0.02113 0.03635 0.00003 -0.06843 0.00009 -0.07920 -0.00109 0.00001 0.09422 -0.04345 -0.03999 0.00025 0.05458 -0.02023 -0.00001 0.00001 0.00088 0.01628 -0.00125 0.06245 0.00000 -2.52739 0.01419 0.00000 -0.00955 -1.31421 -0.00467 0.00030 0.00028 0.00010 0.57099 0.00000 -0.00928 -0.00027 -0.17689 -0.00013 -0.23723 -0.14314 -0.02349 -0.13505 0.00001 -0.00002 0.03535 0.00001 0.08281 0.00407 0.00000 -0.13336 -0.01822 -0.07479 -0.00003 -0.05962 0.00002 -0.02679 0.00000 0.05280 -0.00001 -0.02218 -0.00001 0.00824 -0.04726 0.07397 0.00008 -0.14869 0.00020 -0.25053 -0.00785 0.00002 0.40514 -0.21308 -0.16870 0.00105 0.19414 -0.08632 -0.00006 0.00002 -0.00748 0.07398 -0.00070 -0.03593 0.00000 3.00765 -0.02318 -0.00001 0.01384 0.88137 0.00194 -0.00087 -0.00081 -0.00054 0.05294 0.00000 0.00225 0.00028 0.32001 0.00022 0.42592 0.26446 0.03087 0.22744 -0.00001 0.00004 -0.06384 -0.00002 -0.13281 -0.01431 -0.00001 0.16315 -0.07137 0.23795 0.00009 0.13521 -0.00008 0.04296 0.00006 -0.24608 0.00000 0.09240 0.00002 0.00416 0.17001 -0.27218 -0.00032 0.47716 -0.00068 0.99381 0.04546 -0.00011 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0.52781 0.31667 0.90400 1.17430 0.81429 0.72860 0.59310 0.90220 0.82294 0.93263 0.17394 0.04409 0.19010 1.17427 0.81427 0.72324 0.75469 0.80307 0.91779 0.95067 0.09655 0.15538 0.28845 1.17427 0.81427 0.72323 0.75470 0.80306 0.91777 0.95064 0.09653 0.15537 0.28847 0.51258 0.24350 0.52030 0.25125 0.51349 0.22584 0.51696 0.21783 0.51688 0.21800 0.51349 0.22584 2.0950 -0.0009 -0.3707 2.1276 -35.7150 -29.9019 -32.5468 0.0018 0.2117 0.0000 -2.9937 2.8193 0.1744 0.0018 0.2117 0.0000 27.6684 -0.0079 -3.9035 5.7080 -0.0059 0.2227 10.1180 -0.0031 0.0000 0.0000 -236.5327 -156.2666 -63.1911 0.0108 -0.2446 0.0117 -0.0013 5.3920 -0.0034 -65.3900 -51.0176 -35.4986 0.0000 0.6298 0.0046 0 0 0 0 0 0 0 0 0 0 68.0971 AuxInfo=1/0/N:2,3,4,1/E:(2,3)/rA:10SCCCHHHHHH/rB:;s1s2;s1s2;s2;s2;s3;s3;s4;s4;/rC:;;;;;;;;;; 0.000000 2.526540 0.000000 1.928849 1.557619 0.000000 1.928850 1.557617 2.346253 0.000000 3.115358 1.103190 2.206347 2.206344 0.000000 3.441783 1.103584 2.250739 2.250738 1.788121 0.000000 2.526135 2.246132 1.100738 2.967226 3.088177 2.495918 0.000000 2.557671 2.268792 1.099903 3.224711 2.449376 2.975936 1.809146 0.000000 2.557673 2.268788 3.224711 1.099904 2.449368 2.975934 3.993393 3.916446 0.000000 2.526135 2.246131 2.967227 1.100738 3.088174 2.495919 3.236142 3.993393 1.809148 0.000000 9.8048967 6.1474309 4.1175345 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= 60 60 60 60 60 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 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= 820 NPrTT= 3842 LenC2= 815 LenP2D= 3063. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 60 RedAO= T EigKep= 6.74D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 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= 60 60 60 60 60 MxSgAt= 10 MxSgA2= 10. 1 Closed 1 0 1 -515.596491276524 -515.613763715623 -0.017272439099 -515.688731938316 -0.074968222693 -515.690479136372 -0.001747198056 -515.691855943565 -0.001376807192 -515.691870860133 -0.000014916569 -515.691873593327 -0.000002733194 -515.691871623117 0.000001970210 -515.691871665866 -0.000000042749 -515.691871662799 0.000000003067 -515.691871668041 -0.000000005242 -515.691871668118 -0.000000000077 -515.691871668123 -0.000000000005 -515.691871668123 0.000000000000 -515.691871668 14 5.143568365491e+02 -1.550059124173e+03 3.545754810094e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=2587237. IVT= 30090 IEndB= 30090 NGot= 939524096 MDV= 937818642 LenX= 937818642 LenY= 937814601 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= 1830 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.24246414e-01 -3.62671773e-04 -1.45837505e-01 1 2 3 4 5 6 7 8 9 10 16 6 6 6 1 1 1 1 1 1 -0.059968318 0.000017213 0.003155378 0.017117392 -0.000049360 -0.021059511 0.024265632 -0.024233946 0.011984506 0.024279835 0.024362770 0.012054595 -0.006293524 0.000003636 0.002932764 0.007197184 0.000006919 -0.003274543 -0.000022176 0.002501594 -0.005557399 -0.003271147 -0.005113377 0.002700272 -0.003277540 0.005002263 0.002609603 -0.000027336 -0.002497712 -0.005545666 0.059968318 0.015558867 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -515.703281293748 -515.703331781270 -0.000050487522 -515.703331796964 -0.000000015693 -515.703332046179 -0.000000249215 -515.703245234450 0.000086811728 -515.703245285042 -0.000000050591 -515.703245282910 0.000000002132 -515.703245286890 -0.000000003980 -515.703245287126 -0.000000000235 -515.703245287139 -0.000000000014 -515.703245287138 0.000000000001 -515.703245287 11 5.139902088950e+02 -1.538222092786e+03 3.489330897508e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=2587237. IVT= 30090 IEndB= 30090 NGot= 939524096 MDV= 937818642 LenX= 937818642 LenY= 937814601 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= 1830 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 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 -88.067085 -9.924398 -9.924394 -9.913070 -7.667472 -5.690434 -5.687385 -5.675915 -0.765442 -0.613308 -0.608886 -0.498896 -0.431348 -0.407478 -0.363742 -0.341774 -0.313336 -0.291766 -0.255637 -0.180935 -0.031528 0.008968 0.094758 0.109717 0.125471 0.127228 0.172692 0.212779 0.220794 0.238233 0.261006 0.274084 0.277782 0.280392 0.317176 0.333844 0.347054 0.402909 0.431586 0.512420 0.609919 0.618295 0.666628 0.843103 0.928530 0.930106 0.989762 1.044236 1.049124 1.130270 1.175706 1.315338 5.143890 5.155533 5.167399 7.326503 22.474801 22.555668 22.629171 191.553071 121.096460 15.958063 15.958497 15.958670 18.393457 17.455882 17.458365 17.474641 1.505615 1.407023 1.973376 1.603712 0.897916 1.294984 1.007504 1.337087 1.098375 1.514727 1.770358 1.830392 1.843687 1.829441 0.974968 1.190286 1.170610 1.347319 1.202433 1.549891 1.038764 1.189310 1.084288 1.543650 1.261612 1.310114 1.750641 0.884289 0.880950 2.906509 2.261528 2.883191 2.687903 2.635118 2.693827 2.615814 3.085019 3.108702 2.934172 2.549244 2.495711 2.616401 2.744084 2.601026 13.845024 13.892773 13.870107 29.672665 57.414857 57.397344 57.372159 495.063958 5.139902088950D+02 PT145.500S 2017-04-16T20:32:42.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 S C C C H H H H H H 0.208856 -0.376196 -0.678382 -0.678313 0.243919 0.228451 0.260669 0.265205 0.265119 0.260672 0.00000 -5.69043 -5.68738 -5.67591 -0.76544 -0.61331 -0.60889 -0.49890 -0.43135 -0.40748 -0.36374 -0.34177 -0.31334 -0.29177 -0.25564 -0.18093 -0.03153 0.00897 0.09476 0.10972 0.12547 0.12723 0.17269 0.21278 0.22079 0.23823 0.26101 0.27408 0.27778 0.28039 0.31718 0.33384 0.34705 0.40291 0.43159 0.51242 0.60992 0.61829 0.66663 0.84310 0.92853 0.93011 0.98976 1.04424 1.04912 1.13027 1.17571 1.31534 5.14389 5.15553 5.16740 7.32650 22.47480 22.55567 22.62917 191.55307 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 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 -88.06709 -9.92440 -9.92439 -9.91307 -7.66747 -5.69043 -5.68738 -5.67591 -0.76544 -0.61331 -0.60889 -0.49890 -0.43135 -0.40748 -0.36374 -0.34177 -0.31334 -0.29177 -0.25564 -0.18093 -0.03153 0.00897 0.09476 0.10972 0.12547 0.12723 0.17269 0.21278 0.22079 0.23823 0.26101 0.27408 0.27778 0.28039 0.31718 0.33384 0.34705 0.40291 0.43159 0.51242 0.60992 0.61829 0.66663 0.84310 0.92853 0.93011 0.98976 1.04424 1.04912 1.13027 1.17571 1.31534 5.14389 5.15553 5.16740 7.32650 22.47480 22.55567 22.62917 191.55307 0.39616 0.00000 0.00000 0.00000 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-0.01082 -0.04697 -0.02221 0.06814 0.10411 0.01542 0.07873 0.09403 -0.04319 0.19192 -0.06200 0.03748 -0.71075 0.35965 0.79318 0.50597 -1.45564 -0.87084 -0.40011 -0.64480 -0.37478 -0.83912 -0.30132 0.55189 0.07141 0.80930 -1.59945 0.43304 -0.40078 0.15630 -0.71519 0.28108 0.26100 -0.82908 1.10499 0.54023 0.39522 1.15733 1.36786 1.25679 -1.26621 -0.87070 -0.15232 -0.05742 -0.06908 -0.08665 -0.10040 0.12672 0.05244 -0.01533 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74108 1.22731 0.97798 1.00923 1.07565 0.88696 1.79373 1.78766 1.81284 0.21232 0.21327 0.20918 0.63032 0.55144 0.87851 0.51526 0.37110 0.96113 1.17431 0.81434 0.72860 0.58831 0.89273 0.82089 0.93590 0.14841 0.04728 0.18392 1.17439 0.81428 0.72371 0.75823 0.76794 0.89086 0.95251 0.11540 0.14844 0.31159 1.17439 0.81428 0.72371 0.75823 0.76789 0.89091 0.95251 0.11542 0.14841 0.31159 0.51303 0.25709 0.51471 0.25138 0.51212 0.22784 0.51337 0.22641 0.51337 0.22641 0.51212 0.22784 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 S C C C H H H H H H 0.145028 -0.334688 -0.657330 -0.657330 0.229879 0.233917 0.260048 0.260214 0.260213 0.260048 0.00000 8.97593374e-01 -2.87508569e-04 1.84063625e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.2815 -0.0007 0.0468 2.2819 -35.6000 -29.7545 -32.8290 0.0019 -0.4132 0.0002 -2.8722 2.9733 -0.1011 0.0019 -0.4132 0.0002 30.7541 -0.0070 8.6993 6.4584 -0.0060 3.2146 12.0640 -0.0041 3.1753 -0.0001 -260.1757 -169.5878 -61.3378 0.0147 -12.5055 0.0149 0.0024 -9.5625 0.0024 -71.7577 -55.9444 -34.9293 0.0015 -3.5142 0.0068 0 -515.7032453 6.924E-9 5.523E-5 -2.1353883,2.2105894,-0.0752011,0.0014154,-0.3072275,0.0001377 C01 [X(C3H6S1)] 0.8975934 -0.0002875 0.0184064 @ -0.000011531 0.000000313 -0.000023311 0.000213516 -0.000000687 -0.000111197 -0.000054353 -0.000006431 0.000084885 -0.000054831 0.000007192 0.000085053 -0.000058943 -0.000000211 0.000037851 -0.000060163 -0.000000027 -0.000020664 -0.000007353 -0.000014581 -0.000030643 0.000020439 -0.000007799 0.000004575 0.000020590 0.000007581 0.000004210 -0.000007372 0.000014649 -0.000030758 68.0971 AuxInfo=1/0/N:2,3,4,1/E:(2,3)/rA:10SCCCHHHHHH/rB:;s1s2;s1s2;s2;s2;s3;s3;s4;s4;/rC:;;;;;;;;;; Gaussian 09 GINC-KIMIK2160 CBGUSER 000009251 EM64L-G09RevD.01 16-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 24 C1[X(C3H6S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 68.0971 0 1 AuxInfo=1/0/N:2,3,4,1/E:(2,3)/rA:10SCCCHHHHHH/rB:;s1s2;s1s2;s2;s2;s3;s3;s4;s4;/rC:;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14104.inp" -scrdir="/scratch/" chk=000009251-Freq.chk nprocshared=12 mem=21GB #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 000009251 1 2 3 4 5 6 7 8 9 10 32 12 12 12 1 1 1 1 1 1 31.9720718 12.0000000 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| 0.000260 0.000067 0.017185 0.006677 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.365199e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 159.5955484614 60 132 60 20 20 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 68.0971 AuxInfo=1/0/N:2,3,4,1/E:(2,3)/rA:10SCCCHHHHHH/rB:;s1s2;s1s2;s2;s2;s3;s3;s4;s4;/rC:;;;;;;;;;; 0.000000 2.526540 0.000000 1.928849 1.557619 0.000000 1.928849 1.557617 2.346253 0.000000 3.115359 1.103191 2.206347 2.206344 0.000000 3.441782 1.103583 2.250739 2.250738 1.788121 0.000000 2.526135 2.246132 1.100738 2.967226 3.088176 2.495918 0.000000 2.557671 2.268793 1.099903 3.224711 2.449376 2.975936 1.809146 0.000000 2.557673 2.268789 3.224711 1.099904 2.449369 2.975934 3.993393 3.916446 0.000000 2.526135 2.246131 2.967227 1.100739 3.088174 2.495919 3.236142 3.993394 1.809147 0.000000 C3H6S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 68.0971 AuxInfo=1/0/N:2,3,4,1/E:(2,3)/rA:10SCCCHHHHHH/rB:;s1s2;s1s2;s2;s2;s3;s3;s4;s4;/rC:;;;;;;;;;; 9.8048990 6.1474299 4.1175341 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= 820 NPrTT= 3842 LenC2= 815 LenP2D= 3063. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 60 RedAO= T EigKep= 6.74D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 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= 60 60 60 60 60 MxSgAt= 10 MxSgA2= 10. 1 Closed 1 0 1 -515.609302518992 -515.616814519281 -0.007512000289 -515.698048119515 -0.081233600234 -515.700428922580 -0.002380803066 -515.703205906373 -0.002776983793 -515.703236756581 -0.000030850208 -515.703241139440 -0.000004382859 -515.703267149702 -0.000026010263 -515.703267246759 -0.000000097056 -515.703267243530 0.000000003229 -515.703267249300 -0.000000005770 -515.703267249686 -0.000000000386 -515.703267249698 -0.000000000012 -515.703267249699 -0.000000000001 -515.703267250 14 5.139900845710e+02 -1.538221710097e+03 3.489328098148e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=2587697. IVT= 30550 IEndB= 30550 NGot= 2818572288 MDV= 2816866374 LenX= 2816866374 LenY= 2816862333 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= 1830 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= 2818572124 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=2558525. 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= 1830 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= 2.42D-15 3.03D-09 XBig12= 6.76D+01 3.85D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 2.42D-15 3.03D-09 XBig12= 1.39D+01 1.34D+00. 30 vectors produced by pass 2 Test12= 2.42D-15 3.03D-09 XBig12= 1.36D-01 9.54D-02. 30 vectors produced by pass 3 Test12= 2.42D-15 3.03D-09 XBig12= 6.91D-05 2.33D-03. 14 vectors produced by pass 4 Test12= 2.42D-15 3.03D-09 XBig12= 6.90D-09 2.05D-05. 1 vectors produced by pass 5 Test12= 2.42D-15 3.03D-09 XBig12= 2.01D-13 7.15D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 135 with 33 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 44.77 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 51.502 0.000 49.749 1.567 0.000 33.071 92.971 0.000 82.661 5.308 0.000 50.623 (Enter /mnt/data/applications/G09/g09/l716.exe) PT75.700S 2017-04-16T20:32:50.000+02:00 -88.06711 -9.92440 -9.92440 -9.91307 -7.66749 -5.69045 -5.68740 -5.67594 -0.76545 -0.61331 -0.60889 -0.49890 -0.43135 -0.40748 -0.36374 -0.34178 -0.31334 -0.29177 -0.25564 -0.18095 -0.03153 0.00897 0.09475 0.10971 0.12547 0.12723 0.17269 0.21278 0.22079 0.23823 0.26101 0.27408 0.27779 0.28038 0.31718 0.33385 0.34705 0.40291 0.43158 0.51242 0.60988 0.61829 0.66657 0.84310 0.92853 0.93010 0.98976 1.04424 1.04912 1.13027 1.17571 1.31534 5.14393 5.15553 5.16739 7.32648 22.47481 22.55568 22.62918 191.55305 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 S C C C H H H H H H 0.145011 -0.334717 -0.657319 -0.657319 0.229897 0.233914 0.260047 0.260219 0.260219 0.260047 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 S C C C 0.145011 0.129094 -0.137052 -0.137052 0.00000 8.96307666e-01 1.61882401e-06 5.17368006e-02 5.15021109e+01 -1.53900011e-05 4.97488085e+01 1.56653145e+00 8.48385698e-06 3.30707440e+01 -13.6961 0.0023 0.0031 0.0041 17.3077 21.0267 96.1796 510.6537 614.5608 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 96.1710 510.6537 614.5605 685.3676 811.2705 814.0002 936.7647 960.4320 1006.4669 1018.7164 1178.6321 1181.7717 1235.6363 1237.4688 1298.4326 1453.3298 1455.7435 1476.2799 3018.5296 3043.8135 3047.1986 3080.8970 3123.2966 3130.5665 1.7599 6.4991 6.5360 2.2000 1.5944 1.1955 1.8645 1.6962 1.5661 1.3459 1.4404 1.2696 1.3021 1.1593 1.3463 1.0884 1.0813 1.1116 1.0586 1.0553 1.0596 1.1061 1.1114 1.1113 0.0096 0.9985 1.4544 0.6089 0.6183 0.4667 0.9640 0.9219 0.9347 0.8229 1.1789 1.0447 1.1714 1.0460 1.3373 1.3545 1.3501 1.4274 5.6832 5.7606 5.7967 6.1857 6.3878 6.4169 1.2878 4.1001 2.0698 5.7336 7.9430 0.0413 2.8334 3.6021 0.4977 0.8403 1.4713 6.1374 0.8136 16.6927 17.8744 3.5609 8.2879 0.1665 39.1947 77.5551 13.6885 9.6260 2.4625 56.0938 16 6 6 6 1 1 1 1 1 1 -0.01 0.00 0.07 0.03 0.00 0.13 -0.01 0.02 -0.14 -0.01 -0.02 -0.14 0.37 0.00 0.26 -0.19 0.00 0.40 -0.03 0.27 -0.25 0.00 -0.16 -0.32 0.00 0.16 -0.32 -0.03 -0.27 -0.25 0.31 0.00 0.00 -0.31 0.00 0.03 -0.21 0.15 0.01 -0.21 -0.15 0.01 -0.52 0.00 -0.06 -0.15 0.00 -0.18 -0.16 0.32 -0.07 -0.16 0.03 -0.11 -0.16 -0.03 -0.11 -0.16 -0.32 -0.07 0.00 0.23 0.00 0.00 0.01 0.00 -0.30 -0.29 -0.04 0.30 -0.29 0.04 0.00 0.05 0.00 0.00 0.34 0.00 -0.21 -0.25 -0.06 -0.28 -0.22 0.03 0.28 -0.22 -0.03 0.21 -0.25 0.06 -0.07 0.00 -0.02 -0.08 0.00 0.07 0.13 0.16 0.03 0.13 -0.16 0.03 -0.49 0.00 -0.09 0.23 0.00 -0.32 0.02 0.38 -0.07 0.25 -0.06 -0.19 0.25 0.06 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