Gaussian 09 GINC-KIMIK2099 CBGUSER 000143538 EM64L-G09RevD.01 19-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:3,4,1,2/E:(1,2)(3,4)/CRV:3.3,4.3/rA:8C3C3CCHHHH/rB:s1;s1s2;s1s2;s3;s3;s4;s4;/rC:;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28748.inp" -scrdir="/scratch/" chk=000143538.chk nprocshared=8 mem=21GB #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 000143538 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 R8 R9 1 1 1 2 2 3 3 4 4 2 3 4 3 4 5 6 7 8 1.3483 1.4841 1.484 1.4842 1.4842 1.0799 1.0808 1.0808 1.0799 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 3 3 1 1 2 2 5 1 1 2 2 7 1 2 3 3 3 3 3 4 4 4 4 4 4 4 5 6 5 6 6 7 8 7 8 8 102.0722 102.0587 117.139 118.7359 117.1327 118.7316 116.5466 118.7323 117.1372 118.7261 117.1346 116.5519 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 4 4 3 3 4 4 3 3 1 1 1 1 2 2 2 2 3 3 4 4 3 3 4 4 5 6 7 8 5 6 7 8 156.0698 -55.3021 55.2993 -156.0711 -156.0691 55.3226 -55.3191 156.0679 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 39 100 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= 529 LenP2D= 2320. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 48 RedAO= T EigKep= 5.69D-03 NBF= 48 NBsUse= 48 1.00D-06 EigRej= -1.00D+00 NBFU= 48 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 39 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.02645 0.04261 0.04348 0.04499 0.04526 0.10776 0.13133 0.13394 0.15144 0.29374 0.33218 0.33317 0.34922 0.35892 0.35893 0.36003 0.37675 0.42945 RFO step: Lambda=-1.03896543D-05 EMin= 2.64492015D-02 1 2 3 0.00141987 0.00000187 0.00000000 0.00000818 0.00000794 0.00000794 R1 R2 R3 R4 R5 R6 R7 R8 R9 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 D1 D2 D3 D4 D5 D6 D7 D8 2.71297 2.91288 2.91288 2.91303 2.91303 2.06622 2.08586 2.08586 2.06622 1.90262 1.90247 1.99244 2.14073 1.99240 2.14072 2.00515 2.14073 1.99245 2.14072 1.99239 2.00514 2.55002 -1.17376 1.17376 -2.55001 -2.55001 1.17387 -1.17388 2.55001 -0.00052 -0.00071 -0.00071 -0.00072 -0.00072 0.00006 -0.00046 -0.00046 0.00006 -0.00031 -0.00031 -0.00029 0.00033 -0.00029 0.00032 -0.00007 0.00033 -0.00029 0.00032 -0.00029 -0.00007 0.00011 0.00000 0.00000 -0.00011 -0.00011 -0.00001 0.00001 0.00011 0.00105 0.00001 0.00001 0.00001 0.00001 0.00009 -0.00012 -0.00012 0.00009 0.00038 0.00038 -0.00112 0.00100 -0.00112 0.00100 -0.00003 0.00100 -0.00112 0.00100 -0.00112 -0.00003 -0.00156 -0.00189 0.00190 0.00156 0.00156 0.00189 -0.00189 -0.00156 -0.00163 -0.00179 -0.00179 -0.00181 -0.00180 0.00014 -0.00104 -0.00104 0.00014 -0.00117 -0.00116 -0.00051 0.00119 -0.00051 0.00119 -0.00084 0.00119 -0.00052 0.00119 -0.00051 -0.00084 0.00099 0.00037 -0.00037 -0.00100 -0.00100 -0.00038 0.00038 0.00099 -0.00060 -0.00177 -0.00177 -0.00179 -0.00179 0.00024 -0.00116 -0.00116 0.00024 -0.00081 -0.00079 -0.00164 0.00219 -0.00163 0.00219 -0.00087 0.00219 -0.00164 0.00219 -0.00163 -0.00087 -0.00057 -0.00154 0.00154 0.00056 0.00056 0.00153 -0.00152 -0.00057 2.71237 2.91111 2.91111 2.91124 2.91124 2.06646 2.08470 2.08470 2.06646 1.90181 1.90168 1.99081 2.14292 1.99076 2.14291 2.00428 2.14292 1.99080 2.14291 1.99076 2.00428 2.54945 -1.17530 1.17530 -2.54945 -2.54945 1.17540 -1.17540 2.54944 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000716 0.000360 0.003819 0.001420 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.785919e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 1 1 1 2 2 3 3 4 4 2 3 4 3 4 5 6 7 8 1.4356 1.5414 1.5414 1.5415 1.5415 1.0934 1.1038 1.1038 1.0934 -DE/DX = -0.0005|-DE/DX = -0.0007|-DE/DX = -0.0007|-DE/DX = -0.0007|-DE/DX = -0.0007|-DE/DX = 0.0001|-DE/DX = -0.0005|-DE/DX = -0.0005|-DE/DX = 0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 3 3 1 1 2 2 5 1 1 2 2 7 1 2 3 3 3 3 3 4 4 4 4 4 4 4 5 6 5 6 6 7 8 7 8 8 109.0121 109.0037 114.1585 122.6548 114.1558 122.6542 114.8864 122.6549 114.1587 122.6542 114.1556 114.8863 -DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = -0.0001 D1 D2 D3 D4 D5 D6 D7 4 4 3 3 4 4 3 1 1 1 1 2 2 2 3 3 4 4 3 3 4 5 6 7 8 5 6 7 146.1052 -67.2514 67.2514 -146.1049 -146.1047 67.2579 -67.2581 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 48.0428 AuxInfo=1/0/N:3,4,1,2/E:(1,2)(3,4)/CRV:3.3,4.3/rA:8C3C3CCHHHH/rB:s1;s1s2;s1s2;s3;s3;s4;s4;/rC:;;;;;;;; 0.000000 1.348300 0.000000 1.484057 1.484154 0.000000 1.484012 1.484199 2.307800 0.000000 2.197908 2.197924 1.079930 3.287799 0.000000 2.216529 2.216570 1.080844 2.606388 1.837882 0.000000 2.216444 2.216545 2.606297 1.080838 3.682671 2.437300 0.000000 2.197847 2.197986 3.287799 1.079930 4.178600 3.682761 1.837929 0.000000 25.4574529 9.5911548 9.2466696 -0.66605 -0.54436 -0.45928 -0.43368 -0.43038 -0.36304 -0.28790 -0.26740 -0.22460 -0.12734 0.06714 0.10409 0.10678 0.12144 0.13978 0.14378 0.18993 0.19796 0.21447 0.25849 0.26634 0.29927 0.30102 0.32737 0.33010 0.42182 0.42513 0.42544 0.45696 0.47663 0.58288 0.69600 0.89418 0.91476 0.93005 1.07175 1.14568 1.17078 1.20895 22.32561 22.54414 22.59938 22.61516 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 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0.88231 -0.30769 0.09678 1.34872 0.02569 -0.00012 -0.00015 -0.42848 -0.49144 0.47857 0.00018 -1.59754 -0.62966 0.00006 -0.12394 0.00011 -0.08180 0.00005 0.06564 -0.18716 -0.00286 -0.00066 0.00000 0.00076 -0.00796 0.00000 -0.00107 0.00293 -0.00492 0.00000 0.00000 -0.00001 0.08965 0.02964 0.24523 -0.72186 -0.00014 -0.43743 -0.31140 -0.09102 -0.00024 0.52866 -0.00004 -0.00014 -0.78355 -0.00016 -0.29601 0.00043 -0.98494 -1.12363 -0.09706 1.30392 0.02434 -0.00001 -0.00015 -0.25251 0.43724 -0.85675 0.00001 0.30592 0.67765 -0.00008 0.67951 -0.00026 0.07699 0.00000 -0.11167 0.03395 0.42440 -0.42442 -0.00002 -0.01051 -0.08199 -0.00001 0.03550 -0.00839 -0.08470 -0.00008 0.00000 0.00000 0.03006 0.03406 -0.04210 -0.03223 0.00002 0.03336 0.02552 0.04211 0.00001 0.00510 0.00000 0.00000 0.02824 0.00000 0.01702 -0.00003 -0.01361 -0.00650 0.06470 -0.02291 -0.00030 -0.00003 0.00000 -0.07686 0.04049 -0.04482 0.00000 -0.09791 0.06498 -0.00001 0.01339 -0.00001 -0.98314 -0.00027 0.76762 1.24391 0.30702 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1.0729 1.0729 -20.1079 -28.9410 -22.7385 -0.0006 0.0002 0.0011 3.8212 -5.0118 1.1906 -0.0006 0.0002 0.0011 -0.0001 0.0027 -1.0634 -0.0001 -0.0003 -2.7286 0.0000 0.0002 -0.6956 0.0001 -133.2660 -67.0928 -50.4292 0.0009 0.0005 0.0025 -0.0011 0.0000 -0.0003 -38.1780 -32.4854 -19.7445 0.0003 -0.0001 0.0008 0 0 0 0 0 0 0 0 48.0428 AuxInfo=1/0/N:3,4,1,2/E:(1,2)(3,4)/CRV:3.3,4.3/rA:8C3C3CCHHHH/rB:s1;s1s2;s1s2;s3;s3;s4;s4;/rC:;;;;;;;; 0.000000 1.435639 0.000000 1.541428 1.541510 0.000000 1.541430 1.541509 2.509991 0.000000 2.225095 2.225137 1.093397 3.426100 0.000000 2.330327 2.330396 1.103787 2.984159 1.851923 0.000000 2.330330 2.330395 2.984161 1.103787 4.036457 3.062506 0.000000 2.225099 2.225134 3.426100 1.093397 4.200273 4.036455 1.851922 0.000000 25.6589103 8.6027294 7.9234078 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 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= 528 LenP2D= 2301. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 48 RedAO= T EigKep= 8.58D-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 -154.311769692267 -154.329941305712 -0.018171613445 -154.355935703767 -0.025994398056 -154.356116122371 -0.000180418604 -154.356575625203 -0.000459502832 -154.356572359647 0.000003265556 -154.356576924633 -0.000004564986 -154.356658136006 -0.000081211373 -154.356658147853 -0.000000011846 -154.356658147849 0.000000000004 -154.356658148128 -0.000000000279 -154.356658148672 -0.000000000544 -154.356658148674 -0.000000000002 -154.356658149 13 1.541287268694e+02 -5.628096860895e+02 1.517570098390e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1587412. IVT= 26150 IEndB= 26150 NGot= 2818572288 MDV= 2817854063 LenX= 2817854063 LenY= 2817851318 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. 3.82528905e-06 4.23581398e-04 4.22127690e-01 1 2 3 4 5 6 7 8 6 6 6 6 1 1 1 1 0.000026501 0.078883684 -0.016005502 -0.000023350 -0.078863643 -0.015953010 0.050854130 -0.000010604 0.003941188 -0.050846043 -0.000023889 0.003941184 0.007606205 0.000002948 -0.002632506 0.007280574 0.000006312 0.014666405 -0.007290916 0.000009132 0.014670131 -0.007607103 -0.000003940 -0.002627890 0.078883684 0.028003983 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -154.373703947002 -154.374333372334 -0.000629425332 -154.374338625989 -0.000005253655 -154.374344472247 -0.000005846258 -154.374344932010 -0.000000459762 -154.374340763516 0.000004168494 -154.374340338170 0.000000425346 -154.374340788094 -0.000000449924 -154.374340790289 -0.000000002195 -154.374340790832 -0.000000000543 -154.374340790865 -0.000000000033 -154.374340790866 -0.000000000001 -154.374340791 12 1.536089954617e+02 -5.536674060306e+02 1.475580993173e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1587412. IVT= 26150 IEndB= 26150 NGot= 2818572288 MDV= 2817854063 LenX= 2817854063 LenY= 2817851318 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 -9.953892 -9.953876 -9.949465 -9.949214 -0.880477 -0.661931 -0.535953 -0.441796 -0.428317 -0.424687 -0.369408 -0.294890 -0.245978 -0.220424 -0.121908 0.023329 0.087377 0.095959 0.117939 0.128868 0.132342 0.184068 0.193064 0.195601 0.268051 0.275080 0.276034 0.305192 0.334542 0.342597 0.351575 0.374800 0.405640 0.447487 0.455585 0.475459 0.700656 0.879818 0.911310 0.919756 1.069931 1.116164 1.137235 1.148806 22.344483 22.541113 22.557684 22.568624 15.956859 15.958997 15.957969 15.958193 1.532540 1.473084 1.318286 0.945234 1.529347 1.142682 1.146450 1.275776 1.294568 1.314512 1.440530 1.511872 1.481151 1.095783 0.795453 0.823519 1.449370 1.013856 1.240255 1.627604 1.232618 1.266111 1.285425 1.290447 1.291132 1.375580 1.844852 1.162927 1.588974 1.753535 2.547669 3.367228 2.194329 2.921496 2.808198 3.056937 2.652039 2.385406 2.663785 2.676783 57.433400 57.395873 57.363782 57.382453 1.536089954617D+02 PT91.600S 2017-07-19T09:51:05.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 C C C C H H H H 0.091387 0.091249 -0.568496 -0.568493 0.264028 0.213144 0.213148 0.264033 0.00000 -0.66193 -0.53595 -0.44180 -0.42832 -0.42469 -0.36941 -0.29489 -0.24598 -0.22042 -0.12191 0.02333 0.08738 0.09596 0.11794 0.12887 0.13234 0.18407 0.19306 0.19560 0.26805 0.27508 0.27603 0.30519 0.33454 0.34260 0.35157 0.37480 0.40564 0.44749 0.45558 0.47546 0.70066 0.87982 0.91131 0.91976 1.06993 1.11616 1.13723 1.14881 22.34448 22.54111 22.55768 22.56862 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 -9.95389 -9.95388 -9.94946 -9.94921 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2.19595 -0.03345 -0.01719 -0.08044 0.00013 -0.00020 -0.00047 -0.00040 0.00000 0.03079 -0.09788 0.12152 -0.15386 0.00003 0.01895 -0.20910 -0.00001 0.10266 -0.00797 0.00001 0.00000 -0.07976 -0.01895 -0.07335 -0.00001 -0.00003 0.12339 -0.01008 -0.03128 -0.07137 0.01695 -0.11043 0.00002 0.00001 -0.00326 -0.06948 -0.06051 -0.00002 -0.00023 -0.11521 -0.00004 -0.29316 0.37677 0.00001 0.14631 0.75375 0.86132 -0.64333 0.55508 0.03240 0.01409 0.00430 -0.00001 0.00271 0.00305 0.00196 0.00000 -0.00041 -0.01010 0.05288 -0.05304 0.00001 0.03065 -0.15192 -0.00002 0.10003 0.01675 0.00001 -0.00002 -0.75954 0.24181 -1.24792 -0.00029 -0.00028 1.35368 -0.70881 -0.64778 -0.34272 0.30627 -0.32713 0.00018 -0.00020 0.06850 0.55934 -1.33297 0.00004 -0.00316 -1.56741 0.00002 -0.89395 -0.80946 -0.00012 -1.24217 -1.19457 -1.08266 2.16241 -1.39577 -0.14895 -0.13471 -0.03939 0.00007 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 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 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 1.17491 0.81360 0.78353 0.71525 0.78770 0.89873 0.67934 -0.03585 0.04310 0.07385 1.17491 0.81360 0.78354 0.71536 0.78764 0.89867 0.67935 -0.03582 0.04310 0.07386 1.17445 0.81420 0.76385 0.64257 0.87193 0.77466 0.96216 0.11796 0.17438 0.24257 1.17445 0.81420 0.76385 0.64257 0.87193 0.77466 0.96216 0.11797 0.17438 0.24257 0.51210 0.23198 0.51225 0.27075 0.51225 0.27075 0.51210 0.23198 Mulliken charges: 1 1 2 3 4 5 6 7 8 C C C C H H H H 0.065856 0.065784 -0.538740 -0.538740 0.255917 0.217003 0.217003 0.255917 0.00000 2.51082342e-06 2.72552725e-04 3.99151469e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 0.0007 1.0145 1.0145 -19.3359 -29.7429 -22.9358 -0.0004 0.0000 0.0014 4.6690 -5.7380 1.0691 -0.0004 0.0000 0.0014 -0.0007 -0.0005 -4.7897 -0.0003 -0.0007 -3.5342 -0.0002 0.0000 -2.3285 0.0001 -155.0971 -74.4839 -48.0598 0.0012 0.0002 0.0024 0.0012 0.0003 0.0018 -43.3455 -33.1409 -20.4987 0.0018 0.0001 0.0006 0 -154.3743408 6.385E-9 6.15E-4 3.4712573,-4.2660879,0.7948306,-0.0003251,-0.0000103,0.0010624 C01 [X(C4H4)] 0.0000025 0.0002726 0.3991515 @ -0.000001035 -0.001112203 -0.000064273 0.000000650 0.001120241 -0.000058202 -0.001559274 -0.000004061 0.000729605 0.001559359 -0.000004523 0.000729397 -0.000047315 -0.000000019 -0.000145316 0.000166820 -0.000000109 -0.000522903 -0.000166574 0.000000075 -0.000522894 0.000047370 0.000000599 -0.000145414 48.0428 AuxInfo=1/0/N:3,4,1,2/E:(1,2)(3,4)/CRV:3.3,4.3/rA:8C3C3CCHHHH/rB:s1;s1s2;s1s2;s3;s3;s4;s4;/rC:;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000143538 EM64L-G09RevD.01 19-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:3,4,1,2/E:(1,2)(3,4)/CRV:3.3,4.3/rA:8C3C3CCHHHH/rB:s1;s1s2;s1s2;s3;s3;s4;s4;/rC:;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20460.inp" -scrdir="/scratch/" chk=000143538-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 000143538 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| 0.001560 0.000615 0.004584 0.001919 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -8.904034e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 98.1259490994 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:3,4,1,2/E:(1,2)(3,4)/CRV:3.3,4.3/rA:8C3C3CCHHHH/rB:s1;s1s2;s1s2;s3;s3;s4;s4;/rC:;;;;;;;; 0.000000 1.435640 0.000000 1.541428 1.541511 0.000000 1.541431 1.541509 2.509992 0.000000 2.225095 2.225137 1.093396 3.426101 0.000000 2.330326 2.330396 1.103786 2.984159 1.851922 0.000000 2.330331 2.330395 2.984161 1.103787 4.036457 3.062506 0.000000 2.225100 2.225134 3.426101 1.093397 4.200273 4.036455 1.851921 0.000000 C4H4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 48.0428 AuxInfo=1/0/N:3,4,1,2/E:(1,2)(3,4)/CRV:3.3,4.3/rA:8C3C3CCHHHH/rB:s1;s1s2;s1s2;s3;s3;s4;s4;/rC:;;;;;;;; 25.6588960 8.6027261 7.9234033 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= 528 LenP2D= 2301. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 48 RedAO= T EigKep= 8.58D-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 -154.343921414493 -154.356811131365 -0.012889716872 -154.373879671793 -0.017068540428 -154.373975845571 -0.000096173778 -154.374343381176 -0.000367535605 -154.374340506394 0.000002874782 -154.374344926111 -0.000004419717 -154.374340780989 0.000004145122 -154.374340788137 -0.000000007148 -154.374340787354 0.000000000783 -154.374340787925 -0.000000000570 -154.374340788520 -0.000000000596 -154.374340788523 -0.000000000003 -154.374340788524 -0.000000000001 -154.374340789 14 1.536089942632e+02 -5.536673630458e+02 1.475580788947e+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=1562052. 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= 1.85D+02 9.11D+00. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 1.76D-15 3.70D-09 XBig12= 2.02D+02 7.23D+00. 24 vectors produced by pass 2 Test12= 1.76D-15 3.70D-09 XBig12= 4.04D-01 2.47D-01. 24 vectors produced by pass 3 Test12= 1.76D-15 3.70D-09 XBig12= 3.26D-04 4.88D-03. 14 vectors produced by pass 4 Test12= 1.76D-15 3.70D-09 XBig12= 6.07D-08 8.69D-05. 3 vectors produced by pass 5 Test12= 1.76D-15 3.70D-09 XBig12= 8.50D-13 3.07D-07. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 113 with 27 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 38.12 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 46.731 0.000 37.070 0.000 0.004 30.565 79.459 0.000 121.705 0.000 0.046 48.867 (Enter /mnt/data/applications/G09/g09/l716.exe) PT46.200S 2017-07-19T09:51:40.000+02:00 -9.95389 -9.95388 -9.94947 -9.94921 -0.88048 -0.66193 -0.53595 -0.44180 -0.42832 -0.42469 -0.36941 -0.29489 -0.24598 -0.22042 -0.12191 0.02333 0.08738 0.09596 0.11794 0.12887 0.13234 0.18407 0.19306 0.19560 0.26805 0.27508 0.27603 0.30519 0.33454 0.34260 0.35157 0.37480 0.40564 0.44749 0.45558 0.47546 0.70066 0.87982 0.91131 0.91976 1.06993 1.11616 1.13724 1.14881 22.34448 22.54111 22.55768 22.56862 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 C C C C H H H H 0.065855 0.065784 -0.538741 -0.538740 0.255918 0.217003 0.217003 0.255917 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 C C C C 0.065855 0.065784 -0.065820 -0.065820 0.00000 1.47849623e-07 -4.51135073e-04 3.99152061e-01 4.67305368e+01 3.52571373e-05 3.70704317e+01 7.53022386e-06 3.55251500e-03 3.05648493e+01 -0.0011 -0.0007 -0.0002 28.3879 32.1873 35.2297 364.6581 364.8411 664.2467 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 364.6562 364.8410 664.2466 847.6115 915.3824 1016.4423 1066.1371 1088.9282 1100.0083 1109.8537 1252.3877 1277.9118 1475.6128 1503.0128 3025.1022 3026.4263 3182.9659 3186.0151 7.6529 2.2289 2.1009 6.1852 1.1888 1.2374 1.1756 1.4233 1.5058 1.4385 6.4179 5.3535 1.1063 1.1886 1.0659 1.0638 1.1041 1.1066 0.5996 0.1748 0.5461 2.6182 0.5869 0.7532 0.7873 0.9944 1.0735 1.0439 5.9309 5.1510 1.4192 1.5820 5.7472 5.7410 6.5905 6.6184 122.4015 5.7231 0.0000 9.8696 0.0116 0.1764 40.2140 0.0000 0.5665 0.0000 12.5526 1.8349 0.0115 0.1557 62.7661 65.9422 2.6739 9.9908 6 6 6 6 1 1 1 1 0.00 0.37 0.23 0.00 0.36 -0.29 0.02 -0.32 0.02 -0.02 -0.32 0.02 -0.02 -0.39 0.06 0.07 -0.18 0.03 -0.07 -0.18 0.03 0.02 -0.39 0.06 0.00 0.00 0.19 0.00 0.04 0.16 -0.10 -0.01 -0.12 0.10 -0.01 -0.12 0.12 -0.02 -0.40 -0.47 -0.01 -0.22 0.47 -0.01 -0.22 -0.12 -0.02 -0.40 -0.18 0.00 0.00 0.18 0.00 0.00 0.00 -0.13 0.00 0.00 0.13 0.00 0.00 0.48 0.00 0.00 -0.47 0.00 0.00 0.47 0.00 0.00 -0.48 0.00 0.00 -0.21 0.15 0.00 0.21 0.15 0.39 0.00 -0.14 -0.39 0.00 -0.14 0.29 0.00 -0.01 0.41 0.00 -0.12 -0.41 0.00 -0.12 -0.29 0.00 -0.01 0.00 0.02 -0.09 0.00 0.02 0.09 0.00 -0.02 0.00 0.00 -0.02 0.00 0.00 -0.51 0.00 0.00 0.48 0.00 0.00 0.48 0.00 0.00 -0.51 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.10 0.01 0.00 -0.10 0.35 0.00 -0.31 -0.52 0.00 -0.04 -0.52 0.00 0.04 0.35 0.00 0.31 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.09 0.00 0.00 0.09 0.00 0.00 -0.52 0.00 0.00 -0.47 0.00 0.00 -0.47 0.00 0.00 -0.52 0.00 -0.13 0.00 0.00 0.13 0.00 0.00 0.00 0.04 0.00 0.00 -0.04 0.00 0.00 -0.67 0.00 0.00 -0.18 0.00 0.00 0.18 0.00 0.00 0.67 0.00 0.00 -0.02 0.07 0.00 0.02 0.07 -0.09 0.00 -0.10 0.09 0.00 -0.10 -0.43 0.00 0.31 0.44 0.00 0.05 -0.44 0.00 0.05 0.43 0.00 0.31 0.09 0.00 0.00 -0.09 0.00 0.00 0.00 0.11 0.00 0.00 -0.11 0.00 0.00 0.06 0.00 0.00 -0.69 0.00 0.00 0.69 0.00 0.00 -0.06 0.00 0.37 0.00 0.00 0.37 0.00 0.00 -0.32 0.00 0.11 -0.32 0.00 -0.11 -0.39 0.00 0.17 -0.19 0.00 0.18 -0.19 0.00 -0.18 -0.39 0.00 -0.17 0.00 0.41 0.10 0.00 -0.41 0.10 0.10 0.00 -0.08 -0.10 0.00 -0.08 0.24 0.00 -0.20 0.45 0.00 -0.03 -0.45 0.00 -0.03 -0.24 0.00 -0.20 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 -0.02 0.06 0.00 0.02 -0.31 0.00 0.41 -0.47 0.00 -0.14 -0.47 0.00 0.14 -0.31 0.00 -0.41 0.00 -0.05 0.00 0.00 0.05 0.00 -0.07 0.00 0.03 0.07 0.00 0.03 0.30 0.00 -0.41 0.46 0.00 0.15 -0.46 0.00 0.15 -0.30 0.00 -0.41 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.00 -0.04 0.03 0.00 0.04 -0.18 0.00 -0.17 -0.15 0.00 0.64 -0.15 0.00 -0.65 -0.18 0.00 0.17 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.04 0.03 0.00 0.04 0.17 0.00 0.16 0.16 0.00 -0.65 -0.16 0.00 -0.65 -0.17 0.00 0.16 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 -0.05 -0.04 0.00 0.05 0.51 0.00 0.43 -0.06 0.00 0.22 -0.06 0.00 -0.22 0.51 0.00 -0.43 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 -0.05 0.04 0.00 -0.05 0.51 0.00 0.43 -0.06 0.00 0.21 0.06 0.00 0.21 -0.51 0.00 0.43 298.150 1.00000 1 2 3 4 5 6 7 8 6 6 6 6 1 1 1 1 12.00000 12.00000 12.00000 12.00000 1.00783 1.00783 1.00783 1.00783 52.03130 70.33589 209.78713 227.77349 1.0 0.0 0.0 0.0 1.0 -5.1E-4 0.0 5.1E-4 1.0 asymmetric 1 1.23143 0.41287 0.38026 25.65890 8.60273 7.92340 158311.1 524.66 524.92 955.70 1219.52 1317.03 1462.43 1533.93 1566.72 1582.66 1596.83 1801.90 1838.63 2123.08 2162.50 4352.44 4354.35 4579.57 4583.96 0.060297 0.064239 0.065183 0.034871 -154.314043 -154.310101 -154.309157 -154.339470 40.311 13.005 63.798 0.000 0.000 0.000 0.889 2.981 37.771 0.889 2.981 22.735 38.533 7.043 3.293 1 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