Gaussian 09 GINC-KIMIK2073 CBGUSER 000141187 EM64L-G09RevD.01 14-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 48.0428 0 1 AuxInfo=1/0/N:1,2,3,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.2,4.2/rA:8C3C3C2C2HHHH/rB:;s1;s2s3;s1;s1;s2;s2;/rC:;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24963.inp" -scrdir="/scratch/" chk=000141187.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 000141187 1 2 3 4 5 6 7 8 12 12 12 12 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 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 2 2 2 3 3 5 6 4 7 8 4 1.2981 1.0839 1.0839 1.2981 1.0838 1.0838 1.2008 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 3 3 5 4 4 7 1 1 1 2 2 2 5 6 6 7 8 8 120.6426 120.6456 118.7117 120.6407 120.6437 118.7156 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A7 A8 A9 A10 1 2 1 2 3 4 3 4 4 3 4 3 6 8 6 8 -1 -1 -2 -2 179.9807 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.971 180.0028 180.0005 D1 D2 D3 D4 5 5 6 6 1 1 1 1 2 2 2 2 7 8 7 8 179.9766 -0.0149 -0.0298 179.9787 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 31 100 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= 2724 LenC2= 524 LenP2D= 2198. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 48 RedAO= T EigKep= 3.20D-03 NBF= 48 NBsUse= 48 1.00D-06 EigRej= -1.00D+00 NBFU= 48 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00230 0.01685 0.03515 0.04724 0.04724 0.04725 0.04794 0.15471 0.16000 0.16000 0.16000 0.34272 0.35531 0.35534 0.35536 0.58372 0.67724 0.75431 RFO step: Lambda=-8.98777647D-09. 1 2 0.00066048 0.00000066 0.00000074 0.00000039 R1 R2 R3 R4 R5 R6 R7 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 D1 D2 D3 D4 2.53497 2.07372 2.07372 2.53497 2.07372 2.07372 2.43798 2.12041 2.12041 2.04237 2.12041 2.12041 2.04236 3.14161 3.14158 3.14159 3.14159 3.14138 -0.00009 -0.00002 -3.14148 0.00001 0.00002 0.00002 0.00000 0.00002 0.00002 0.00006 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 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 0.00000 0.00000 0.00000 0.00010 0.00009 0.00010 0.00009 0.00000 0.00006 0.00006 -0.00001 0.00006 0.00006 0.00008 0.00004 0.00004 -0.00007 0.00004 0.00003 -0.00007 -0.00003 0.00002 0.00005 0.00005 0.00233 0.00033 -0.00050 -0.00250 0.00000 0.00006 0.00006 0.00000 0.00006 0.00006 0.00008 0.00003 0.00004 -0.00007 0.00004 0.00003 -0.00007 -0.00003 0.00002 0.00005 0.00005 0.00243 0.00042 -0.00040 -0.00241 2.53497 2.07378 2.07378 2.53497 2.07378 2.07378 2.43806 2.12044 2.12045 2.04229 2.12045 2.12045 2.04229 3.14158 3.14161 3.14164 3.14164 -3.13938 0.00033 -0.00042 3.13929 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000060 0.000016 0.001231 0.000660 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.016284e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 1 1 1 2 2 2 3 3 5 6 4 7 8 4 1.3414 1.0974 1.0974 1.3415 1.0974 1.0974 1.2901 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001 A1 A2 A3 A4 A5 A6 3 3 5 4 4 7 1 1 1 2 2 2 5 6 6 7 8 8 121.4905 121.4905 117.0189 121.4905 121.4907 117.0187 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A7 A8 A9 1 2 1 3 4 3 4 3 4 6 8 6 -1 -1 -2 180.0007 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 179.9994 179.9999 D1 D2 D3 5 5 6 1 1 1 2 2 2 7 8 7 -180.0124 -0.005 -0.0012 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 48.0428 AuxInfo=1/0/N:1,2,3,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.2,4.2/rA:8C3C3C2C2HHHH/rB:;s1;s2s3;s1;s1;s2;s2;/rC:;;;;;;;; 0.000000 3.797000 0.000000 1.298100 2.498900 0.000000 2.498900 1.298100 1.200800 0.000000 1.083876 4.448315 2.072215 3.190766 0.000000 1.083852 4.448263 2.072225 3.190550 1.865004 0.000000 4.448387 1.083821 3.190761 2.072149 5.244797 4.902000 0.000000 4.448088 1.083834 3.190452 2.072190 4.901700 5.244498 1.864978 0.000000 144.1711937 4.2336857 4.1129073 -0.68453 -0.60708 -0.44680 -0.41934 -0.41485 -0.39625 -0.32431 -0.23394 -0.21752 -0.08284 0.01859 0.10147 0.12483 0.13100 0.15730 0.18362 0.22314 0.23721 0.24542 0.25910 0.28040 0.30336 0.31248 0.33583 0.39312 0.39770 0.46073 0.50829 0.51869 0.61678 0.72233 0.86716 0.90941 0.97516 1.11670 1.15583 1.20363 1.21528 1.23550 22.25980 22.59140 22.70250 22.81480 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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -9.91170 -9.91140 -9.91084 -9.90896 -0.74544 -0.68453 -0.60708 -0.44680 -0.41934 -0.41485 -0.39625 -0.32431 -0.23394 -0.21752 -0.08284 0.01859 0.10147 0.12483 0.13100 0.15730 0.18362 0.22314 0.23721 0.24542 0.25910 0.28040 0.30336 0.31248 0.33583 0.39312 0.39770 0.46073 0.50829 0.51869 0.61678 0.72233 0.86716 0.90941 0.97516 1.11670 1.15583 1.20363 1.21528 1.23550 22.25980 22.59140 22.70250 22.81480 0.30818 -0.41483 -0.29363 0.08446 -0.05430 0.08589 0.07275 0.02710 -0.01146 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.06252 -0.00004 -0.06013 -0.00341 0.00488 0.00000 -0.00509 0.00000 0.00000 -0.00001 -0.03746 0.00000 -0.03616 0.00005 0.00000 -0.00001 0.03394 0.00001 0.00008 -0.02672 0.09947 0.10259 0.03048 -0.01886 0.01926 -0.00019 -0.05332 0.00004 -0.79856 -1.21606 -0.95570 -0.27022 0.22302 -0.29985 -0.21216 0.06105 -0.06855 0.10790 0.09146 0.03503 -0.01518 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.07968 -0.00006 -0.07949 -0.00861 0.00762 0.00000 -0.00688 0.00000 0.00000 -0.00002 -0.05818 0.00001 -0.05298 0.00007 0.00000 -0.00002 0.05947 0.00002 0.00012 -0.03370 0.16211 0.16016 0.04065 -0.03790 0.04228 -0.00031 -0.08376 0.00005 0.86456 1.34033 1.05886 0.30039 0.00810 -0.01431 -0.01047 0.00244 0.19365 -0.29464 -0.25057 -0.10997 0.05317 0.00002 0.00001 0.00001 -0.00001 -0.00001 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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 1.17432 0.81430 0.75023 0.57165 0.94043 0.93899 0.78404 0.12227 0.24859 0.27375 1.17432 0.81430 0.75023 0.57162 0.94043 0.93905 0.78402 0.12227 0.24860 0.27376 1.17445 0.81381 0.76579 0.15797 1.00237 0.83764 0.79620 0.01224 0.14370 0.16384 1.17445 0.81381 0.76579 0.15798 1.00238 0.83763 0.79621 0.01226 0.14368 0.16385 0.51168 0.24505 0.51169 0.24499 0.51170 0.24501 0.51169 0.24497 0.0000 0.0002 0.0001 0.0002 -18.0438 -22.5586 -25.9251 0.0003 0.0007 1.2230 4.1321 -0.3828 -3.7493 0.0003 0.0007 1.2230 -0.0003 0.0001 0.0015 0.0016 -0.0004 0.0006 -0.0011 -0.0003 0.0008 -0.0019 -333.7800 -35.1936 -30.3282 -0.0037 0.0032 0.0005 -0.3102 0.0004 -1.4574 -55.3411 -73.7772 -11.1687 6.6980 0.0012 0.0000 0 0 0 0 0 0 0 0 48.0428 AuxInfo=1/0/N:1,2,3,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.2,4.2/rA:8C3C3C2C2HHHH/rB:;s1;s2s3;s1;s1;s2;s2;/rC:;;;;;;;; 0.000000 3.973025 0.000000 1.341450 2.631576 0.000000 2.631575 1.341450 1.290125 0.000000 1.097366 4.641537 2.131099 3.338607 0.000000 1.097366 4.641556 2.131099 3.338616 1.871505 0.000000 4.641556 1.097366 3.338616 2.131100 5.450817 5.119482 0.000000 4.641541 1.097366 3.338611 2.131102 5.119442 5.450820 1.871504 0.000000 143.1694033 3.8546153 3.7535566 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= 48 48 48 48 48 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 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 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 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= 2724 LenC2= 523 LenP2D= 2172. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 48 RedAO= T EigKep= 3.42D-03 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= 48 48 48 48 48 MxSgAt= 8 MxSgA2= 8. 1 Closed 1 0 1 -154.398601750118 -154.435102458563 -0.036500708445 -154.480159197527 -0.045056738964 -154.481137195608 -0.000977998081 -154.482680276223 -0.001543080615 -154.482681039148 -0.000000762926 -154.482680995593 0.000000043555 -154.482702592032 -0.000021596439 -154.482702619634 -0.000000027601 -154.482702619682 -0.000000000049 -154.482702619788 -0.000000000106 -154.482702619852 -0.000000000064 -154.482702619867 -0.000000000016 -154.482702619868 0.000000000000 -154.482702620 14 1.541974741164e+02 -5.407653374618e+02 1.409375799528e+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. -4.27019651e-07 7.78889250e-05 3.92821307e-05 1 2 3 4 5 6 7 8 6 6 6 6 1 1 1 1 -0.044458041 0.000024522 0.000001436 0.044428579 -0.000008178 0.000004449 -0.105195113 0.000010495 0.000005004 0.105191622 -0.000009307 -0.000005221 -0.007852378 0.005540558 0.001795235 -0.007854879 -0.005557569 -0.001795853 0.007878355 -0.005563649 -0.001817202 0.007861855 0.005563127 0.001812152 0.105195113 0.033207343 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -154.500911639460 -154.500951424306 -0.000039784846 -154.500948139299 0.000003285008 -154.500952822750 -0.000004683451 -154.500973862284 -0.000021039534 -154.500973881023 -0.000000018739 -154.500973875916 0.000000005107 -154.500973884711 -0.000000008795 -154.500973885085 -0.000000000374 -154.500973885240 -0.000000000155 -154.500973885243 -0.000000000003 -154.500973885 11 1.535635889965e+02 -5.329252812150e+02 1.373789615143e+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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -9.931128 -9.930168 -9.922775 -9.922756 -0.729348 -0.678308 -0.596845 -0.451778 -0.418520 -0.406525 -0.392809 -0.309997 -0.228273 -0.218846 -0.089337 -0.007361 0.088718 0.091668 0.123353 0.157506 0.180193 0.220513 0.232655 0.245299 0.260903 0.263231 0.272650 0.306109 0.306820 0.360951 0.394113 0.445687 0.501254 0.501402 0.626589 0.664616 0.853287 0.888439 0.924326 1.055349 1.131801 1.147858 1.171551 1.199855 22.244899 22.566555 22.661504 22.741346 15.950842 15.957137 15.956499 15.958732 1.726028 1.615061 1.612269 1.356633 1.340802 0.960986 0.984972 1.050579 1.181229 1.130025 1.305823 1.433940 1.166170 1.589945 1.200474 0.546598 0.728464 1.513380 0.744475 1.495310 2.517827 1.201925 1.133075 1.549248 1.455613 1.412597 1.454279 1.016597 1.552030 1.778630 1.344971 2.952864 3.054649 3.195598 3.871056 3.833797 2.598093 2.441805 2.709463 2.692661 57.380495 57.390439 57.394299 57.422229 1.535635889965D+02 PT108.900S 2017-07-14T22:41:31.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 C C C C H H H H -0.618578 -0.618603 0.131983 0.131969 0.243272 0.243323 0.243293 0.243340 0.00000 -0.67831 -0.59684 -0.45178 -0.41852 -0.40653 -0.39281 -0.31000 -0.22827 -0.21885 -0.08934 -0.00736 0.08872 0.09167 0.12335 0.15751 0.18019 0.22051 0.23266 0.24530 0.26090 0.26323 0.27265 0.30611 0.30682 0.36095 0.39411 0.44569 0.50125 0.50140 0.62659 0.66462 0.85329 0.88844 0.92433 1.05535 1.13180 1.14786 1.17155 1.19986 22.24490 22.56655 22.66150 22.74135 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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -9.93113 -9.93017 -9.92278 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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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.17438 0.81436 0.75132 0.58406 0.91464 0.93096 0.77841 0.11542 0.22929 0.27935 1.17438 0.81436 0.75132 0.58406 0.91464 0.93096 0.77840 0.11542 0.22929 0.27935 1.17454 0.81403 0.76682 0.26495 0.95693 0.81286 0.77519 -0.02171 0.17749 0.18296 1.17454 0.81403 0.76682 0.26495 0.95693 0.81286 0.77519 -0.02170 0.17749 0.18296 0.50576 0.25612 0.50576 0.25612 0.50576 0.25612 0.50576 0.25612 Mulliken charges: 1 1 2 3 4 5 6 7 8 C C C C H H H H -0.572178 -0.572178 0.095946 0.095946 0.238117 0.238116 0.238116 0.238116 0.00000 4.44221347e-08 -2.39889271e-05 1.14903530e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 -0.0001 0.0003 0.0003 -17.0286 -23.1058 -26.4940 0.0003 0.0000 1.2310 5.1809 -0.8963 -4.2846 0.0003 0.0000 1.2310 0.0007 -0.0039 0.0026 0.0005 -0.0016 0.0027 0.0001 -0.0013 0.0011 -0.0003 -353.7510 -36.6906 -31.6838 -0.0069 -0.0050 -0.0054 -0.3353 -0.0057 -1.4836 -60.1888 -80.8966 -11.6444 7.5234 -0.0008 -0.0023 0 -154.5009739 2.645E-9 1.973E-5 3.8518727,-0.6664014,-3.1854713,0.0001886,0.0000362,0.9151831 C01 [X(C4H4)] 0. -0.000024 0.0001149 @ 0.000026851 -0.000003803 0.000009679 -0.000027160 -0.000002834 0.000006272 -0.000054234 0.000001355 -0.000001974 0.000055142 0.000001317 -0.000001793 -0.000016062 0.000013576 -0.000000308 -0.000016312 -0.000011203 -0.000007076 0.000016072 -0.000010961 -0.000007731 0.000015702 0.000012553 0.000002932 48.0428 AuxInfo=1/0/N:1,2,3,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.2,4.2/rA:8C3C3C2C2HHHH/rB:;s1;s2s3;s1;s1;s2;s2;/rC:;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000141187 EM64L-G09RevD.01 14-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 18 C1[X(C4H4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 48.0428 0 1 AuxInfo=1/0/N:1,2,3,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.2,4.2/rA:8C3C3C2C2HHHH/rB:;s1;s2s3;s1;s1;s2;s2;/rC:;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25382.inp" -scrdir="/scratch/" chk=000141187-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 000141187 1 2 3 4 5 6 7 8 12 12 12 12 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 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| 0.000065 0.000023 0.000171 0.000079 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.507306e-09 Optimization completed. -- Stationary point found. 1 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 87.4817484046 48 112 48 14 14 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 48.0428 AuxInfo=1/0/N:1,2,3,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.2,4.2/rA:8C3C3C2C2HHHH/rB:;s1;s2s3;s1;s1;s2;s2;/rC:;;;;;;;; 0.000000 3.973026 0.000000 1.341450 2.631576 0.000000 2.631575 1.341451 1.290125 0.000000 1.097366 4.641537 2.131099 3.338607 0.000000 1.097365 4.641557 2.131099 3.338616 1.871506 0.000000 4.641556 1.097366 3.338616 2.131100 5.450817 5.119482 0.000000 4.641541 1.097365 3.338612 2.131102 5.119442 5.450820 1.871504 0.000000 C4H4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 48.0428 AuxInfo=1/0/N:1,2,3,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.2,4.2/rA:8C3C3C2C2HHHH/rB:;s1;s2s3;s1;s1;s2;s2;/rC:;;;;;;;; 143.1693454 3.8546146 3.7535559 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= 2724 LenC2= 523 LenP2D= 2172. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 48 RedAO= T EigKep= 3.42D-03 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= 48 48 48 48 48 MxSgAt= 8 MxSgA2= 8. 1 Closed 1 0 1 -154.437924141007 -154.466297484911 -0.028373343903 -154.500546982143 -0.034249497232 -154.499990599126 0.000556383017 -154.500896962766 -0.000906363640 -154.500923198130 -0.000026235364 -154.500971123743 -0.000047925613 -154.500971151651 -0.000000027908 -154.500971135178 0.000000016473 -154.500971156441 -0.000000021263 -154.500971157078 -0.000000000637 -154.500971157084 -0.000000000006 -154.500971157094 -0.000000000010 -154.500971157 13 1.535636067187e+02 -5.329253215060e+02 1.373789952256e+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= 402653184 MDV= 401934975 LenX= 401934975 LenY= 401932230 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= 402653052 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=1562094. 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= 1.76D-15 3.70D-09 XBig12= 4.78D+02 1.99D+01. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 1.76D-15 3.70D-09 XBig12= 5.48D+01 2.69D+00. 24 vectors produced by pass 2 Test12= 1.76D-15 3.70D-09 XBig12= 6.22D-01 3.76D-01. 24 vectors produced by pass 3 Test12= 1.76D-15 3.70D-09 XBig12= 4.09D-04 7.70D-03. 11 vectors produced by pass 4 Test12= 1.76D-15 3.70D-09 XBig12= 1.92D-07 1.44D-04. 3 vectors produced by pass 5 Test12= 1.76D-15 3.70D-09 XBig12= 2.24D-12 3.49D-07. 1 vectors produced by pass 6 Test12= 1.76D-15 3.70D-09 XBig12= 1.31D-16 3.81D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 111 with 27 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 48.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 102.329 0.000 24.590 0.000 0.000 18.873 291.944 0.000 33.721 0.001 0.000 23.448 (Enter /mnt/data/applications/G09/g09/l716.exe) PT40.700S 2017-07-14T22:41:52.000+02:00 -9.93112 -9.93017 -9.92277 -9.92275 -0.72935 -0.67831 -0.59684 -0.45178 -0.41852 -0.40652 -0.39281 -0.31000 -0.22827 -0.21884 -0.08934 -0.00736 0.08872 0.09167 0.12335 0.15751 0.18020 0.22052 0.23268 0.24530 0.26090 0.26324 0.27267 0.30610 0.30683 0.36096 0.39410 0.44566 0.50125 0.50140 0.62661 0.66461 0.85329 0.88844 0.92433 1.05535 1.13181 1.14787 1.17155 1.19985 22.24490 22.56656 22.66151 22.74135 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 C C C C H H H H -0.572204 -0.572204 0.095960 0.095959 0.238123 0.238122 0.238122 0.238123 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 C C C C -0.095959 -0.095960 0.095960 0.095959 0.00000 8.68337747e-08 1.27421028e-05 1.16680897e-04 1.02328536e+02 -6.96196855e-06 2.45898420e+01 2.05202847e-04 -2.74921209e-09 1.88733747e+01 -35.4487 -7.3856 -6.3336 -0.0007 -0.0003 0.0003 205.9982 223.8647 312.8408 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 205.9982 223.8647 312.8408 551.7688 751.4085 868.5970 882.6510 885.3464 991.4633 1022.1478 1388.1474 1435.9841 1622.0805 2159.4948 3075.7384 3077.7453 3173.5975 3174.1050 2.4916 3.8942 3.6200 7.4673 1.0078 3.9142 1.3183 1.3363 1.4454 1.4318 1.1164 1.1652 6.3221 10.9336 1.0571 1.0599 1.1141 1.1141 0.0623 0.1150 0.2087 1.3394 0.3353 1.7399 0.6051 0.6171 0.8371 0.8813 1.2675 1.4156 9.8007 30.0412 5.8921 5.9152 6.6111 6.6135 12.0533 8.8482 0.0000 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1.805 1.928 3 0.701 1.649 1.347 4 0.907 1.136 0.541 0.933126e-15 -15.030060 -34.607992 0.101958e+13 12.008421 27.650412 0.331708e-26 -26.479244 -60.970713 1 0.965698e+00 -0.015159 -0.034904 2 0.882144e+00 -0.054460 -0.125400 3 0.603438e+00 -0.219367 -0.505111 4 0.283934e+00 -0.546782 -1.259013 0.362441e+01 0.559237 1.287692 1 0.158746e+01 0.200703 0.462136 2 0.151399e+01 0.180123 0.414749 3 0.128367e+01 0.108453 0.249723 4 0.107499e+01 0.031406 0.072315 0.100000e+01 0.000000 0.000000 0.147520e+08 7.168852 16.506892 0.190692e+05 4.280332 9.855828 000141187 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 0.0000 0.0003 0.0003 -17.0285 -22.7058 -26.8939 0.0000 -0.0002 0.0000 5.1809 -0.4964 -4.6845 0.0000 -0.0002 0.0000 0.0001 0.0002 0.0003 0.0000 0.0000 0.0023 0.0000 0.0000 0.0004 -0.0003 -353.7512 -36.8644 -30.6753 0.0001 -0.0013 0.0000 0.0000 -0.0002 0.0000 -57.7441 -83.3411 -12.0615 0.0000 -0.0002 0.0000 (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 -154.5009712 4.16E-9 2.29E-5 0.0587835 0.0636431 C01 [X(C4H4)] 0. -0.0000239 0.0001149 -0.2226906 -0.0000048 -0.0000367 0.0000347 0.1192531 0.1654297 -0.000133 0.1654324 -0.3360619 -0.2226893 -0.0000269 0.0000186 -0.0000535 0.1192672 0.1654137 0.0000793 0.1654111 -0.3360751 0.1905878 0.0000118 0.0000029 -0.0000054 -0.1249396 -0.0354278 0.0000225 -0.0354259 -0.0274379 0.1905858 0.0000151 0.0000098 0.0000268 -0.1249437 -0.0354205 0.0000019 -0.0354224 -0.0274333 0.0160463 0.0692735 0.0225294 0.0672893 0.0028573 -0.0650072 0.0219254 -0.0650193 0.1817415 0.0160572 -0.0692824 -0.0224976 -0.0673223 0.0028303 -0.0649969 -0.0218197 -0.0649873 0.1817574 0.0160434 0.0692867 0.0224965 0.0673224 0.0028372 -0.0649877 0.0218307 -0.0649786 0.1817619 0.0160595 -0.0692728 -0.0225229 -0.067292 0.0028383 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