Gaussian 09 GINC-KIMIK2070 CBGUSER 000074123 EM64L-G09RevD.01 6-Jun-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 56.171 0 1 AuxInfo=1/0/N:1;2/CRV:2*1.3/rA:8Si3Si3HHHHHH/rB:;s1;s1;s1;s2;s2;s2;/rC:;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13564.inp" -scrdir="/scratch/" chk=000074123.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 000074123 1 2 3 4 5 6 7 8 28 28 1 1 1 1 1 1 27.9769284 27.9769284 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 1 1 1 1 1 1 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 1 1 1 1 2 2 2 2 3 4 5 6 7 8 2.2826 1.485 1.4849 1.485 1.485 1.485 1.485 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 2 2 2 3 3 4 1 1 1 6 6 7 1 1 1 1 1 1 2 2 2 2 2 2 3 4 5 4 5 5 6 7 8 7 8 8 109.512 109.5129 109.5124 109.428 109.4304 109.4317 109.5122 109.5124 109.5119 109.4292 109.4279 109.4337 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 4 5 5 5 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 6 7 8 6 7 8 6 7 8 59.9989 -59.9999 179.9959 179.9965 59.9977 -60.0065 -60.0012 180.0 59.9958 estimate D2E/DX2|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 38 100 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 8 8 8 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= 528 NPrTT= 2138 LenC2= 521 LenP2D= 1693. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 48 RedAO= T EigKep= 9.15D-03 NBF= 48 NBsUse= 48 1.00D-06 EigRej= -1.00D+00 NBFU= 48 Using GEDIIS/GDIIS optimizer. local minimum Step number 3 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01000 0.06045 0.06045 0.06046 0.06046 0.10396 0.16000 0.16000 0.16000 0.16000 0.16000 0.16453 0.17539 0.17539 0.17540 0.17540 0.17541 0.18906 RFO step: Lambda=-1.64352323D-06. 1 2 0.00084556 0.00000024 0.00000044 0.00000037 R1 R2 R3 R4 R5 R6 R7 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 D1 D2 D3 D4 D5 D6 D7 D8 D9 4.47889 2.84635 2.84636 2.84635 2.84636 2.84635 2.84635 1.92761 1.92767 1.92762 1.89333 1.89341 1.89325 1.92766 1.92763 1.92761 1.89324 1.89333 1.89342 1.04714 -1.04716 3.14155 3.14155 1.04725 -1.04723 -1.04732 3.14156 1.04708 0.00058 -0.00015 -0.00015 -0.00015 -0.00015 -0.00015 -0.00015 -0.00010 -0.00010 -0.00010 0.00011 0.00011 0.00011 -0.00010 -0.00010 -0.00010 0.00011 0.00011 0.00011 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00394 0.00013 0.00013 0.00013 0.00013 0.00013 0.00013 0.00030 0.00030 0.00029 -0.00030 -0.00030 -0.00031 0.00030 0.00029 0.00030 -0.00031 -0.00030 -0.00030 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00156 -0.00086 -0.00085 -0.00085 -0.00085 -0.00085 -0.00086 -0.00089 -0.00090 -0.00090 0.00093 0.00093 0.00092 -0.00089 -0.00090 -0.00089 0.00092 0.00093 0.00092 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00550 -0.00073 -0.00073 -0.00073 -0.00073 -0.00073 -0.00073 -0.00059 -0.00060 -0.00060 0.00062 0.00062 0.00061 -0.00060 -0.00060 -0.00059 0.00061 0.00062 0.00062 0.00000 0.00001 0.00001 0.00000 0.00002 0.00001 -0.00001 0.00000 0.00000 4.48439 2.84562 2.84563 2.84562 2.84563 2.84562 2.84562 1.92702 1.92707 1.92702 1.89396 1.89403 1.89386 1.92706 1.92702 1.92702 1.89386 1.89396 1.89403 1.04714 -1.04715 3.14155 3.14156 1.04727 -1.04722 -1.04733 3.14156 1.04708 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000580 0.000146 0.002749 0.000846 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.299450e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 1 1 1 1 2 2 2 2 3 4 5 6 7 8 2.3701 1.5062 1.5062 1.5062 1.5062 1.5062 1.5062 -DE/DX = 0.0006|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 2 2 2 3 3 4 1 1 1 6 6 7 1 1 1 1 1 1 2 2 2 2 2 2 3 4 5 4 5 5 6 7 8 7 8 8 110.4437 110.4474 110.4446 108.4801 108.4841 108.4754 110.447 110.4448 110.444 108.4749 108.48 108.4847 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001 D1 D2 D3 D4 D5 D6 D7 D8 3 3 3 4 4 4 5 5 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 6 7 8 6 7 8 6 7 59.997 -59.9977 179.9974 179.9977 60.003 -60.0019 -60.007 179.9984 -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 56.171 AuxInfo=1/0/N:1;2/CRV:2*1.3/rA:8Si3Si3HHHHHH/rB:;s1;s1;s1;s2;s2;s2;/rC:;;;;;;;; 0.000000 2.282600 0.000000 1.485014 3.111249 0.000000 1.484948 3.111217 2.424317 0.000000 1.484984 3.111235 2.424382 2.424348 0.000000 3.111240 1.484997 3.561203 4.308075 3.561216 0.000000 3.111235 1.484984 3.561208 3.561176 4.308092 2.424350 0.000000 3.111250 1.485017 4.308135 3.561256 3.561175 2.424357 2.424434 0.000000 42.6585554 5.3188124 5.3187883 -3.47321 -3.47321 -3.47317 -3.47317 -3.47311 -0.53114 -0.46352 -0.33467 -0.33467 -0.30459 -0.30459 -0.27293 0.01247 0.01248 0.01380 0.06864 0.08042 0.08043 0.08746 0.26092 0.30078 0.30078 0.32922 0.32922 0.34340 0.35224 0.51714 0.92433 0.94118 0.94119 0.97212 1.01460 1.01461 4.60669 4.78583 4.78585 4.86322 4.86324 4.98273 5.35284 5.60261 142.65565 142.91265 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 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 -65.43357 -65.43357 -5.06352 -5.06349 -3.47393 -3.47321 -3.47321 -3.47317 -3.47317 -3.47311 -0.53114 -0.46352 -0.33467 -0.33467 -0.30459 -0.30459 -0.27293 0.01247 0.01248 0.01380 0.06864 0.08042 0.08043 0.08746 0.26092 0.30078 0.30078 0.32922 0.32922 0.34340 0.35224 0.51714 0.92433 0.94118 0.94119 0.97212 1.01460 1.01461 4.60669 4.78583 4.78585 4.86322 4.86324 4.98273 5.35284 5.60261 142.65565 142.91265 -0.16306 0.36782 -0.07686 -0.08223 -0.00009 0.00000 0.00000 0.00000 0.00000 0.00006 0.01996 -0.01819 0.00000 0.00000 0.00000 0.00000 0.00287 0.00000 0.00000 0.01143 0.01418 -0.00001 0.00000 0.01711 -0.01471 0.00000 0.00000 0.00000 0.00000 -0.00787 -0.00161 -0.01755 0.00829 0.00000 0.00000 -0.01201 0.00000 0.00000 -0.01027 0.00000 0.00000 0.00000 0.00000 -0.01993 0.07769 0.07579 -1.06558 -1.06623 -0.26956 0.60807 -0.21148 -0.22633 -0.00029 0.00000 0.00000 0.00000 0.00000 0.00013 0.05749 -0.05255 0.00000 0.00000 0.00000 0.00000 0.00818 0.00001 0.00001 0.03342 0.04036 -0.00004 0.00001 0.04931 -0.04091 0.00000 0.00000 0.00000 0.00000 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0.00006 -0.00104 -0.00005 0.00090 -0.00048 0.08175 0.10915 -0.09971 0.15604 -0.09404 0.18520 -0.08379 -0.13605 -0.04956 0.00027 -0.08548 -0.06364 -0.02966 0.10402 -0.07213 0.07683 0.01902 0.01446 -0.04457 -0.11769 0.09905 0.05122 0.56452 -0.81634 0.08154 0.56654 0.82970 -0.01612 0.01695 -0.00329 0.14374 0.00516 -0.13221 0.07543 0.09515 -0.05124 0.01534 -0.01165 0.00029 0.00008 0.00301 -0.00357 -0.00049 -0.00009 0.00152 0.00010 -0.00160 0.00074 0.03361 0.06315 -0.09949 0.15569 -0.11463 0.22575 -0.11712 -0.73281 -0.26698 0.02504 -0.63855 -0.94192 -0.43864 0.67659 -0.22168 -0.07714 -0.01911 0.03915 -0.12058 -0.29425 0.17471 0.71620 -1.06250 1.12826 -0.11265 -1.04936 -1.16220 0.02258 0.04196 0.00354 -0.15476 -0.00594 0.15194 -0.12622 -0.18618 0.20486 -0.03321 0.04395 1 Si 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 H 1S 2S 4 H 1S 2S 5 H 1S 2S 6 H 1S 2S 7 H 1S 2S 8 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 1 Si 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 H 1S|2S|4 H 1S|2S|5 H 1S|2S|6 H 1S|2S|7 H 1S|2S|8 H 1S|2S 0.74952 1.22062 0.89399 1.08817 0.79506 0.67315 1.97842 1.97831 1.97831 0.00656 0.00764 0.00764 0.51651 0.49515 0.49516 0.31474 0.34063 0.34062 0.74952 1.22062 0.89399 1.08817 0.79506 0.67316 1.97842 1.97831 1.97831 0.00656 0.00764 0.00764 0.51651 0.49515 0.49515 0.31475 0.34063 0.34063 0.49196 0.54797 0.49198 0.54795 0.49197 0.54796 0.49196 0.54796 0.49197 0.54796 0.49196 0.54798 0.0000 0.0001 0.0001 0.0001 -32.2969 -31.5108 -31.5107 -0.0001 0.0001 0.0000 -0.5241 0.2620 0.2621 -0.0001 0.0001 0.0000 -0.0003 0.0006 0.0005 -0.0001 0.0003 0.0003 -0.0001 0.0002 0.0003 0.0000 -338.7583 -82.5962 -82.5947 -0.0015 0.0007 -1.7134 0.0005 -0.1273 0.0005 -73.5622 -73.5620 -27.5319 0.0001 0.1282 1.7119 0 0 0 0 0 0 0 0 56.171 AuxInfo=1/0/N:1;2/CRV:2*1.3/rA:8Si3Si3HHHHHH/rB:;s1;s1;s1;s2;s2;s2;/rC:;;;;;;;; 0.000000 2.370129 0.000000 1.506223 3.221815 0.000000 1.506229 3.221886 2.444522 0.000000 1.506223 3.221832 2.444580 2.444449 0.000000 3.221877 1.506229 3.701981 4.436325 3.702082 0.000000 3.221835 1.506223 3.701938 3.702063 4.436251 2.444442 0.000000 3.221819 1.506223 4.436228 3.702036 3.701907 2.444520 2.444588 0.000000 41.9581210 4.9397197 4.9396817 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= 46 46 46 46 46 MxSgAt= 8 MxSgA2= 8. 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 8 8 8 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 8 8 8 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= 528 NPrTT= 2138 LenC2= 517 LenP2D= 1675. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 48 RedAO= T EigKep= 1.07D-02 NBF= 48 NBsUse= 48 1.00D-06 EigRej= -1.00D+00 NBFU= 48 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= 46 46 46 46 46 MxSgAt= 8 MxSgA2= 8. 1 Closed 1 0 1 -582.158235471953 -582.166223778684 -0.007988306732 -582.172460875147 -0.006237096463 -582.173716960440 -0.001256085293 -582.173734409750 -0.000017449310 -582.173802948228 -0.000068538478 -582.173802957038 -0.000000008810 -582.173802957180 -0.000000000142 -582.173802957664 -0.000000000484 -582.173802957664 0.000000000000 -582.173802957664 0.000000000000 -582.173802958 11 5.804635411878e+02 -1.569573456010e+03 3.147068923075e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1587316. IVT= 26054 IEndB= 26054 NGot= 402653184 MDV= 401935055 LenX= 401935055 LenY= 401932310 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= 1176 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.89333611e-06 3.17392858e-05 3.37330504e-05 1 2 3 4 5 6 7 8 14 14 1 1 1 1 1 1 -0.008955570 -0.000026743 -0.000010464 0.008960557 0.000016809 -0.000004719 -0.003856900 -0.006069712 0.000150283 -0.003878496 0.003179189 0.005198290 -0.003870126 0.002912629 -0.005339032 0.003872285 -0.003170187 -0.005185384 0.003870561 -0.002910092 0.005340053 0.003857688 0.006068106 -0.000149027 0.008960557 0.004434703 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -582.176324835406 -582.176338679758 -0.000013844352 -582.176339476947 -0.000000797188 -582.176340372110 -0.000000895163 -582.176481476772 -0.000141104662 -582.176481488944 -0.000000012172 -582.176481489218 -0.000000000274 -582.176481490268 -0.000000001050 -582.176481490267 0.000000000001 -582.176481490269 -0.000000000002 -582.176481490 10 5.802526390437e+02 -1.563999233006e+03 3.119867760551e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1587316. IVT= 26054 IEndB= 26054 NGot= 402653184 MDV= 401935055 LenX= 401935055 LenY= 401932310 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= 1176 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 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 -65.442835 -65.442832 -5.069967 -5.069952 -3.480506 -3.480011 -3.479767 -3.479766 -3.479749 -3.479748 -0.523490 -0.464418 -0.330135 -0.330123 -0.304344 -0.304333 -0.273259 -0.001738 0.005594 0.005608 0.068646 0.079229 0.079319 0.079336 0.263500 0.302455 0.302465 0.331021 0.331024 0.336619 0.351813 0.509684 0.922688 0.937601 0.937602 0.956490 1.002290 1.002295 4.597209 4.784401 4.784430 4.844741 4.844770 4.969724 5.347058 5.559366 142.649573 142.871782 92.153719 92.154158 13.049628 13.048974 12.089630 12.094610 12.092174 12.092175 12.091714 12.091716 1.279360 1.265709 0.855263 0.855260 0.883556 0.883543 1.145131 1.344630 0.726139 0.726122 1.244294 1.410418 0.845894 0.845887 1.514374 1.842666 1.842665 1.855623 1.855619 2.116049 1.636186 1.860676 2.370078 2.339334 2.339383 2.453028 2.417827 2.417866 9.693989 9.572788 9.572793 9.606269 9.606272 10.244871 21.844273 21.581957 369.512183 369.754430 5.802526390437D+02 PT51.900S Tue Jun 6 20:17:11 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 Si Si H H H H H H 0.119795 0.119791 -0.039930 -0.039933 -0.039931 -0.039929 -0.039931 -0.039932 0.00000 -3.48001 -3.47977 -3.47977 -3.47975 -3.47975 -0.52349 -0.46442 -0.33014 -0.33012 -0.30434 -0.30433 -0.27326 -0.00174 0.00559 0.00561 0.06865 0.07923 0.07932 0.07934 0.26350 0.30246 0.30246 0.33102 0.33102 0.33662 0.35181 0.50968 0.92269 0.93760 0.93760 0.95649 1.00229 1.00229 4.59721 4.78440 4.78443 4.84474 4.84477 4.96972 5.34706 5.55937 142.64957 142.87178 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 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 -65.44284 -65.44283 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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 1 Si 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 H 1S|2S|4 H 1S|2S|5 H 1S|2S|6 H 1S|2S|7 H 1S|2S|8 H 1S|2S 0.74953 1.22062 0.89424 1.08825 0.79171 0.68685 1.97687 1.97778 1.97778 0.00750 0.00801 0.00801 0.49277 0.48672 0.48670 0.33657 0.34625 0.34626 0.74953 1.22062 0.89424 1.08825 0.79171 0.68685 1.97687 1.97778 1.97778 0.00750 0.00801 0.00801 0.49277 0.48672 0.48670 0.33657 0.34625 0.34626 0.48532 0.55388 0.48532 0.55387 0.48533 0.55387 0.48532 0.55387 0.48533 0.55387 0.48532 0.55388 Mulliken charges: 1 1 2 3 4 5 6 7 8 Si Si H H H H H H 0.117589 0.117589 -0.039200 -0.039193 -0.039195 -0.039193 -0.039195 -0.039200 0.00000 2.36362041e-07 4.98797923e-06 4.25784106e-06 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 0.0000 0.0000 0.0000 -32.5041 -31.7784 -31.7785 0.0002 0.0001 0.0000 -0.4837 0.2419 0.2418 0.0002 0.0001 0.0000 0.0000 0.0010 0.0010 0.0000 0.0004 0.0004 0.0000 0.0003 0.0004 0.0000 -365.8445 -84.3070 -84.3037 0.0001 0.0022 -1.6766 0.0004 -0.1231 0.0004 -78.3300 -78.3298 -28.1016 0.0001 0.1261 1.6764 0 -582.1764815 1.5E-9 2.851E-4 -0.3596427,0.179862,0.1797806,0.0001416,0.0000453,-0.0000348 C01 [X(H6Si2)] 0.0000002 0.000005 0.0000043 @ -0.000945358 -0.000004030 -0.000000054 0.000945244 0.000003432 -0.000000278 0.000122878 0.000110455 -0.000004408 0.000120559 -0.000059626 -0.000095311 0.000121543 -0.000052906 0.000097269 -0.000120525 0.000059721 0.000095005 -0.000121561 0.000053294 -0.000097018 -0.000122779 -0.000110340 0.000004795 56.171 AuxInfo=1/0/N:1;2/CRV:2*1.3/rA:8Si3Si3HHHHHH/rB:;s1;s1;s1;s2;s2;s2;/rC:;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000074123 EM64L-G09RevD.01 6-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 18 C1[X(H6Si2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 56.171 0 1 AuxInfo=1/0/N:1;2/CRV:2*1.3/rA:8Si3Si3HHHHHH/rB:;s1;s1;s1;s2;s2;s2;/rC:;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15183.inp" -scrdir="/scratch/" chk=000074123-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000074123 1 2 3 4 5 6 7 8 28 28 1 1 1 1 1 1 27.9769284 27.9769284 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 1 1 1 1 1 1 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| 0.000927 0.000280 0.003402 0.001041 0.000450 0.000300 0.001800 0.001200 NO YES NO YES -3.180738e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 89.5833571796 48 96 48 17 17 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 8 8 8 1.00e+00 60 F 0 0 0 0 0 0 0 0 56.171 AuxInfo=1/0/N:1;2/CRV:2*1.3/rA:8Si3Si3HHHHHH/rB:;s1;s1;s1;s2;s2;s2;/rC:;;;;;;;; 0.000000 2.370128 0.000000 1.506223 3.221814 0.000000 1.506229 3.221885 2.444521 0.000000 1.506224 3.221831 2.444580 2.444449 0.000000 3.221877 1.506229 3.701981 4.436325 3.702082 0.000000 3.221834 1.506223 3.701938 3.702062 4.436251 2.444441 0.000000 3.221819 1.506223 4.436227 3.702035 3.701907 2.444519 2.444587 0.000000 H6Si2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 56.171 AuxInfo=1/0/N:1;2/CRV:2*1.3/rA:8Si3Si3HHHHHH/rB:;s1;s1;s1;s2;s2;s2;/rC:;;;;;;;; 41.9581367 4.9397227 4.9396847 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= 528 NPrTT= 2138 LenC2= 517 LenP2D= 1675. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 48 RedAO= T EigKep= 1.07D-02 NBF= 48 NBsUse= 48 1.00D-06 EigRej= -1.00D+00 NBFU= 48 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= 46 46 46 46 46 MxSgAt= 8 MxSgA2= 8. 1 Closed 1 0 1 -582.159411973365 -582.167912146707 -0.008500173341 -582.174758920077 -0.006846773370 -582.176330095521 -0.001571175444 -582.176351021727 -0.000020926205 -582.176478667609 -0.000127645882 -582.176478676955 -0.000000009346 -582.176478677848 -0.000000000892 -582.176478679226 -0.000000001378 -582.176478679230 -0.000000000004 -582.176478679 10 5.802526198035e+02 -1.563999242053e+03 3.119867863908e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=1587396. IVT= 26134 IEndB= 26134 NGot= 939524096 MDV= 938805887 LenX= 938805887 LenY= 938803142 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= 1176 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= 8. Will process 9 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111 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= 939523964 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=1562038. 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= 1176 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 24 vectors produced by pass 0 Test12= 1.95D-15 3.70D-09 XBig12= 8.65D+01 7.89D+00. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 1.95D-15 3.70D-09 XBig12= 1.73D+00 6.32D-01. 24 vectors produced by pass 2 Test12= 1.95D-15 3.70D-09 XBig12= 8.33D-03 3.84D-02. 19 vectors produced by pass 3 Test12= 1.95D-15 3.70D-09 XBig12= 7.63D-07 2.15D-04. 9 vectors produced by pass 4 Test12= 1.95D-15 3.70D-09 XBig12= 1.57D-10 3.82D-06. 1 vectors produced by pass 5 Test12= 1.95D-15 3.70D-09 XBig12= 2.98D-15 1.83D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 101 with 27 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 51.74 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 65.031 -0.003 45.089 0.000 0.000 45.086 99.198 -0.002 77.827 -0.003 0.000 77.819 (Enter /mnt/data/applications/G09/g09/l716.exe) PT38.200S Tue Jun 6 20:19:36 2017 -65.44284 -65.44283 -5.06997 -5.06995 -3.48051 -3.48001 -3.47977 -3.47977 -3.47975 -3.47975 -0.52349 -0.46442 -0.33013 -0.33012 -0.30434 -0.30433 -0.27326 -0.00174 0.00559 0.00561 0.06864 0.07923 0.07932 0.07934 0.26349 0.30246 0.30246 0.33102 0.33103 0.33662 0.35181 0.50969 0.92269 0.93760 0.93761 0.95649 1.00229 1.00230 4.59719 4.78440 4.78444 4.84474 4.84479 4.96971 5.34707 5.55938 142.64957 142.87178 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 Si Si H H H H H H 0.117580 0.117580 -0.039191 -0.039191 -0.039198 -0.039191 -0.039198 -0.039191 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 Si Si 0.000000 0.000000 0.00000 -4.16048886e-07 3.09398520e-06 5.32189691e-06 6.50310031e+01 -2.60470017e-03 4.50887111e+01 4.94917849e-04 -2.86648965e-04 4.50857086e+01 -10.4626 -6.7324 -0.0031 0.0023 0.0031 38.3817 121.1858 373.4734 374.7384 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 121.1858 373.4734 374.7384 403.4237 602.7514 603.5574 788.8955 847.2626 902.8286 903.0764 911.2272 911.5773 2121.9111 2129.6217 2142.6819 2144.4829 2153.0459 2154.8846 1.0078 1.0319 1.0319 8.0934 1.2172 1.2172 1.0999 1.0915 1.0201 1.0200 1.0379 1.0378 1.0184 1.0202 1.0491 1.0494 1.0517 1.0517 0.0087 0.0848 0.0854 0.7761 0.2605 0.2612 0.4033 0.4616 0.4899 0.4901 0.5077 0.5081 2.7015 2.7261 2.8379 2.8434 2.8724 2.8774 0.0004 13.8375 13.8116 0.0000 0.0000 0.0000 371.2223 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0001 0.0000 -365.8466 -84.3069 -84.3032 0.0005 0.0007 -1.2757 0.0000 1.0948 0.0001 -78.3300 -78.3297 -28.1017 0.0001 -1.0944 1.2761 (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) 0 1-A -582.1764787 9.527E-9 2.795E-4 0.0469089 0.0520893 C01 [X(H6Si2)] -0.0000004 0.0000044 0.0000043 0.8063637 -0.0000277 -0.0000366 0.0000334 0.5394135 -0.0000007 0.0000058 0.0000527 0.5394179 0.8063636 -0.0000262 -0.0000356 0.0000345 0.5394138 -0.0000018 0.000006 0.0000532 0.5394175 -0.2687445 -0.0719705 0.0017773 -0.0425376 -0.2084239 0.0014399 0.0010637 0.0014169 -0.1511372 -0.2687745 0.0375742 0.0614245 0.0221624 -0.1666919 -0.0254965 0.0362571 -0.0255398 -0.1928917 -0.2688445 0.0344244 -0.0631646 0.0203411 -0.1642981 0.0240585 -0.037327 0.0240699 -0.1953886 -0.2687735 0.037575 0.0614237 0.0221639 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