Gaussian 09 GINC-KIMIK2074 CBGUSER 000161144 EM64L-G09RevD.01 5-Sep-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 30.973761 0 1 AuxInfo=1/0/N:1/rA:4PHHH/rB:s1;s1;s1;/rC:;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10766.inp" -scrdir="/scratch/" chk=000161144.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 000161144 1 2 3 4 31 1 1 1 30.9737634 1.0078250 1.0078250 1.0078250 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 1 1 1 2 3 4 1.415 1.415 1.415 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 2 2 3 1 1 1 3 4 4 94.4698 94.4662 94.4694 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 2 1 4 3 -94.8482 estimate|D2E/DX2 3.00e-01 1.00e-07 1.00e-06 20 100 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 4 4 4 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= 136 NPrTT= 557 LenC2= 137 LenP2D= 524. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 24 RedAO= T EigKep= 1.65D-02 NBF= 24 NBsUse= 24 1.00D-06 EigRej= -1.00D+00 NBFU= 24 Using GEDIIS/GDIIS optimizer. local minimum Step number 3 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.07538 0.14325 0.16000 0.21225 0.21227 0.21455 RFO step: Lambda=-1.29505888D-07 EMin= 7.53763344D-02 1 2 0.00117140 0.00000099 0.00000626 0.00000618 R1 R2 R3 A1 A2 A3 D1 2.75238 2.75238 2.75244 1.63159 1.63149 1.63141 -1.63551 0.00000 0.00000 0.00000 -0.00010 -0.00018 -0.00018 0.00012 0.00064 0.00064 0.00064 -0.00116 -0.00117 -0.00117 0.00134 -0.00039 -0.00039 -0.00038 -0.00032 -0.00015 -0.00016 0.00034 0.00025 0.00025 0.00026 -0.00149 -0.00132 -0.00133 0.00167 2.75263 2.75263 2.75271 1.63010 1.63017 1.63009 -1.63384 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000184 0.000114 0.001647 0.001172 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.173011e-07 Optimization completed. -- Stationary point found. R1 R2 R3 1 1 1 2 3 4 1.4565 1.4565 1.4565 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 2 2 3 1 1 1 3 4 4 93.483 93.4774 93.473 -DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002 1 0 0 0 0 30.973761 AuxInfo=1/0/N:1/rA:4PHHH/rB:s1;s1;s1;/rC:;;;; 0.000000 1.415032 0.000000 1.415030 2.077673 0.000000 1.414998 2.077588 2.077640 0.000000 135.5965750 135.5891168 116.1700424 -0.60849 -0.35691 -0.35691 -0.22822 0.02320 0.02321 0.07957 0.39007 0.39008 0.42346 0.49186 0.84223 0.89787 0.89788 4.66254 4.66257 4.66363 6.22284 166.57447 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -76.33195 -6.31550 -4.53200 -4.53200 -4.52544 -0.60849 -0.35691 -0.35691 -0.22822 0.02320 0.02321 0.07957 0.39007 0.39008 0.42346 0.49186 0.84223 0.89787 0.89788 4.66254 4.66257 4.66363 6.22284 166.57447 0.39763 -0.11311 0.00000 0.00000 0.00217 0.02808 0.00000 0.00000 -0.01533 0.00000 0.00000 0.02048 0.00000 0.00000 0.00990 -0.02199 -0.01556 0.00000 0.00000 0.00000 -0.00004 -0.00393 0.10838 -1.51639 0.66912 -0.31649 0.00000 0.00000 0.00615 0.08292 0.00000 0.00000 -0.04559 0.00000 -0.00001 0.06041 0.00000 0.00000 0.02907 -0.06096 -0.04716 -0.00001 -0.00001 0.00001 -0.00014 -0.01469 0.43487 1.80703 0.01428 0.53274 0.00000 0.00000 -0.01111 -0.18248 0.00000 0.00000 0.10343 0.00001 0.00001 -0.13284 0.00000 0.00000 -0.06266 0.09611 0.11583 0.00001 0.00002 -0.00005 0.00064 0.06889 -2.45352 -1.26335 -0.00492 0.57515 0.00000 0.00000 -0.01076 -0.30411 -0.00001 0.00000 0.16935 0.00001 0.00003 -0.26561 0.00000 0.00001 -0.14259 0.47621 0.19954 0.00003 0.00003 0.00003 -0.00043 -0.04593 2.85534 0.82455 0.00193 0.05552 0.00000 0.00000 0.00228 0.52372 0.00001 0.00000 -0.31157 -0.00002 -0.00005 0.54807 0.00004 -0.00006 0.49558 -2.56053 -1.12143 -0.00014 -0.00015 0.00009 -0.00094 -0.10463 -1.75944 -0.36272 -0.00156 -0.02827 0.00000 0.00000 -0.00425 0.39606 0.00003 0.00001 -0.37455 -0.00004 -0.00013 1.48002 -0.00013 0.00012 -0.16826 4.39246 2.71174 0.00032 0.00036 -0.00031 0.00330 0.36516 1.48379 0.29522 0.00005 0.00760 0.67150 -0.47843 0.42521 -0.02962 -0.08951 0.12787 -0.08657 -0.10283 0.08821 -0.05577 0.01045 0.24495 0.12745 0.00746 0.05284 0.08316 -0.07670 -0.16291 0.04942 -0.08884 0.00057 0.00050 0.00000 0.00039 0.52890 0.76181 0.02191 -0.00152 -0.14259 -0.10243 -0.00446 0.10061 0.11444 -0.00286 0.27534 -0.01513 0.00660 0.00040 0.00274 -0.08741 -0.09248 -0.05425 -0.18403 -0.00293 0.00003 0.00003 0.00009 0.01473 -0.36045 0.22655 0.82430 -0.05744 0.04996 -0.06323 -0.16785 0.05037 -0.04852 -0.10815 -0.01275 -0.12592 0.24713 0.01448 0.10245 -0.04055 0.04204 0.08564 -0.02256 -0.17085 0.00110 0.00098 -0.00003 0.00224 0.16789 -0.11962 0.10613 -0.00514 -0.01243 0.01775 -0.00989 -0.01091 0.00936 -0.00757 0.00294 0.06895 0.03463 0.00647 -0.00067 -0.00292 0.00269 1.13670 -0.34487 0.61656 0.02759 0.00247 0.00000 0.00011 0.13224 0.19047 0.00547 -0.00026 -0.01979 -0.01422 -0.00051 0.01067 0.01214 -0.00039 0.07750 -0.00426 0.00179 0.00034 -0.00004 0.00307 0.00325 0.37853 1.28404 0.02025 0.00143 0.00013 -0.00005 0.00434 -0.09012 0.05664 0.20574 -0.00997 0.00694 -0.00878 -0.01917 0.00534 -0.00515 -0.01467 -0.00359 -0.03544 0.06715 0.01255 -0.00129 0.00143 -0.00148 -0.59756 0.15736 1.18565 0.05349 0.00479 0.00004 0.00096 0.02712 -0.01932 0.01702 0.06392 0.18646 -0.26636 0.17348 0.22883 -0.19631 0.14710 -0.04723 -1.10664 -0.56747 -0.10271 -0.18376 -0.26941 0.24846 -0.94198 0.28579 -0.51144 -0.04835 -0.00696 0.00000 0.00005 0.02136 0.03076 0.00088 0.00329 0.29702 0.21336 0.00895 -0.22390 -0.25468 0.00755 -1.24394 0.06834 -0.02940 -0.00536 -0.00952 0.28318 0.29959 -0.31369 -1.06409 -0.01681 -0.00250 -0.00036 0.00008 0.00187 -0.01456 0.00915 0.03299 0.12393 -0.10407 0.13171 0.33634 -0.11209 0.10798 0.28525 0.05759 0.56888 -1.10035 -0.19923 -0.35628 0.13137 -0.13618 0.49520 -0.13041 -0.98353 -0.09374 -0.01349 -0.00018 -0.00290 -0.00618 0.00440 -0.00402 0.03924 0.10623 -0.15175 0.20903 0.76248 -0.65412 0.48619 0.04925 1.15455 0.58759 0.72876 0.52467 0.56479 -0.52084 0.43919 -0.13304 0.26150 0.17607 0.03378 -0.00001 -0.00015 -0.00487 -0.00701 -0.00021 0.00202 0.16922 0.12156 0.01078 -0.74605 -0.84865 0.02489 1.29776 -0.07129 0.03044 0.03759 0.02714 -0.59362 -0.62803 0.14626 0.49615 0.00902 0.00907 0.00174 -0.00035 -0.00562 0.00332 -0.00209 -0.00779 0.07608 -0.05929 0.07504 0.40528 -0.37347 0.35983 0.94278 -0.06012 -0.59347 1.13937 1.41314 1.01726 -0.27537 0.28551 -0.23093 0.06121 0.50324 0.34140 0.06550 -0.00009 -0.00143 0.00064 -0.00107 -0.00078 0.13598 -0.05557 0.27818 0.09847 0.19399 -0.05901 -0.08066 -0.06615 0.17014 -0.07866 -0.23553 0.74952 -1.05858 0.36445 -0.12935 0.11255 0.09643 0.10217 0.01727 0.00040 0.00634 -0.00132 0.00220 0.00216 0.03351 -0.06023 0.30149 0.10579 1.02663 -0.31230 -1.08709 -0.01317 0.03399 -0.09430 -1.17514 -1.46245 1.50286 -0.51746 0.17031 -0.14881 -0.20094 -0.39152 -0.07529 -0.00009 -0.00143 -0.00125 -0.00002 -0.00078 0.13598 0.26870 -0.09097 0.09848 -0.04586 0.19752 -0.08065 -0.11425 -0.14238 -0.07865 -0.23553 0.74958 0.21385 -1.09890 0.16128 0.05699 0.09717 0.10217 0.01727 0.00040 0.00634 0.00257 0.00004 0.00216 0.03351 0.29120 -0.09859 0.10580 -0.24271 1.04538 -1.08700 -0.02280 -0.02852 -0.09430 -1.17510 -1.46254 -0.30367 1.56010 -0.21220 -0.07569 -0.20192 -0.39152 -0.07529 -0.00009 -0.00143 0.00061 0.00109 -0.00078 0.13599 -0.21313 -0.18721 0.09847 -0.14811 -0.13847 -0.08069 0.18046 -0.02778 -0.07863 -0.23553 0.74931 0.84493 0.73474 -0.03217 -0.16691 0.09905 0.10218 0.01727 0.00040 0.00634 -0.00125 -0.00224 0.00216 0.03351 -0.23099 -0.20290 0.10578 -0.78380 -0.73278 -1.08729 0.03610 -0.00558 -0.09428 -1.17516 -1.46218 -1.19966 -1.04320 0.04240 0.21901 -0.20439 -0.39154 -0.07529 1 P 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 H 1S 2S 3 H 1S 2S 4 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 1 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 H 1S|2S|3 H 1S|2S|4 H 1S|2S 0.74240 1.22707 0.95594 1.02781 0.99971 0.88868 1.83027 1.82818 1.83605 0.16603 0.16650 0.16474 0.56546 0.54182 0.63089 0.45064 0.34811 0.73428 0.50618 0.45896 0.50618 0.45896 0.50619 0.45895 0.6874 0.0354 1.3327 1.4999 -15.1460 -14.6786 -16.4391 -0.0241 -0.9087 -0.0469 0.2752 0.7426 -1.0179 -0.0241 -0.9087 -0.0469 -2.0447 0.0576 -3.8185 -0.7556 -0.1657 -1.3098 -0.5430 -0.0645 -1.3548 0.0732 -30.8367 -30.0428 -33.1586 0.1602 -0.7616 -0.0919 -0.1859 -0.9570 0.0482 -10.0766 -10.6752 -10.4826 0.0388 -0.1977 -0.1196 0 0 0 0 30.973761 AuxInfo=1/0/N:1/rA:4PHHH/rB:s1;s1;s1;/rC:;;;; 0.000000 1.456497 0.000000 1.456494 2.121443 0.000000 1.456530 2.121371 2.121292 0.000000 127.0092336 126.9973657 111.4293766 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= 24 24 24 24 24 MxSgAt= 4 MxSgA2= 4. 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 4 4 4 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 4 4 4 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= 136 NPrTT= 557 LenC2= 137 LenP2D= 521. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 24 RedAO= T EigKep= 1.78D-02 NBF= 24 NBsUse= 24 1.00D-06 EigRej= -1.00D+00 NBFU= 24 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= 24 24 24 24 24 MxSgAt= 4 MxSgA2= 4. 1 Closed 1 0 1 -342.913937940131 -342.915742864466 -0.001804924335 -342.917278574850 -0.001535710384 -342.917279211810 -0.000000636960 -342.917279482572 -0.000000270762 -342.917221051914 0.000058430659 -342.917221059690 -0.000000007777 -342.917221059740 -0.000000000050 -342.917221060062 -0.000000000322 -342.917221060065 -0.000000000003 -342.917221060064 0.000000000001 -342.917221060 11 3.419900872847e+02 -8.503439946079e+02 1.478438602160e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=925366. IVT= 20574 IEndB= 20574 NGot= 402653184 MDV= 402587461 LenX= 402587461 LenY= 402586444 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= 300 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.70443648e-01 1.39172980e-02 5.24323241e-01 1 2 3 4 15 1 1 1 -0.011334009 -0.000560174 -0.021951621 -0.006583645 0.005462704 0.012518421 0.012895895 0.007595336 0.002420745 0.005021759 -0.012497866 0.007012455 0.021951621 0.010412277 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -342.918932301309 -342.918959757245 -0.000027455935 -342.918960048170 -0.000000290925 -342.918960069698 -0.000000021528 -342.918960071394 -0.000000001695 -342.918960071705 -0.000000000311 -342.918960071708 -0.000000000003 -342.918960072 7 3.418698834931e+02 -8.492272222958e+02 1.473406566898e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=925366. IVT= 20574 IEndB= 20574 NGot= 402653184 MDV= 402587461 LenX= 402587461 LenY= 402586444 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= 300 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O O O O O O O O V V V V V V V V V V V V V V V -76.340296 -6.321235 -4.537831 -4.537830 -4.531689 -0.600493 -0.350203 -0.350183 -0.233493 0.013095 0.013116 0.065224 0.395562 0.395566 0.422146 0.507186 0.819302 0.891162 0.891175 4.648687 4.648717 4.655915 6.210472 166.559726 106.130435 15.592181 14.659796 14.659803 14.669158 1.647650 1.060470 1.060470 1.454979 1.068661 1.068644 1.572563 2.098275 2.098327 2.324571 1.771501 2.567206 2.305267 2.305374 11.473105 11.473094 11.475968 25.375407 431.221182 3.418698834931D+02 PT75.400S Tue Sep 5 13:02:38 2017 Mulliken charges: 1 1 2 3 4 P H H H -0.104591 0.034861 0.034867 0.034863 0.00000 -0.60049 -0.35020 -0.35018 -0.23349 0.01310 0.01312 0.06522 0.39556 0.39557 0.42215 0.50719 0.81930 0.89116 0.89117 4.64869 4.64872 4.65592 6.21047 166.55973 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -76.34030 -6.32124 -4.53783 -4.53783 -4.53169 -0.60049 -0.35020 -0.35018 -0.23349 0.01310 0.01312 0.06522 0.39556 0.39557 0.42215 0.50719 0.81930 0.89116 0.89117 4.64869 4.64872 4.65592 6.21047 166.55973 0.39763 -0.11313 0.00000 0.00000 0.00213 0.02815 0.00000 0.00000 -0.01553 0.00000 0.00000 0.01992 0.00000 0.00000 -0.01253 -0.02165 -0.01420 0.00000 0.00000 0.00000 0.00000 -0.00366 0.10840 -1.51637 0.66912 -0.31654 0.00000 0.00000 0.00606 0.08318 0.00000 0.00000 -0.04618 0.00000 0.00000 0.05885 0.00000 -0.00001 -0.03635 -0.06005 -0.04311 0.00000 0.00000 0.00001 -0.00002 -0.01366 0.43489 1.80694 0.01427 0.53292 0.00000 0.00000 -0.01093 -0.18344 0.00000 0.00000 0.10491 0.00000 0.00001 -0.13027 -0.00001 0.00002 0.07399 0.09497 0.10665 0.00001 0.00000 -0.00005 0.00008 0.06375 -2.45287 -1.26288 -0.00491 0.57513 0.00000 0.00000 -0.01059 -0.30467 0.00001 -0.00001 0.17099 0.00000 0.00001 -0.25445 -0.00003 0.00007 0.19969 0.46994 0.17842 0.00002 0.00000 0.00003 -0.00006 -0.04124 2.85282 0.82375 0.00193 0.05533 0.00000 0.00000 0.00222 0.52305 -0.00001 0.00001 -0.31442 -0.00001 -0.00002 0.51709 0.00011 -0.00031 -0.79555 -2.52834 -1.03820 -0.00009 0.00002 0.00011 -0.00011 -0.11296 -1.75885 -0.36257 -0.00151 -0.02751 0.00000 0.00000 -0.00436 0.40933 -0.00002 0.00000 -0.38067 0.00007 -0.00006 1.32849 -0.00010 0.00040 0.65277 4.19862 2.48117 0.00019 -0.00003 -0.00033 0.00039 0.36581 1.43838 0.28656 0.00005 0.00752 0.75265 -0.33692 0.42524 -0.02857 -0.15287 -0.01549 -0.08529 -0.00777 -0.13986 -0.05898 0.24745 0.01447 -0.12558 0.02595 0.04986 0.00823 0.10086 -0.16160 0.05733 -0.08861 0.00059 0.00049 0.00000 0.00039 0.36862 0.85114 0.02193 -0.00147 0.01952 -0.17172 -0.00440 -0.15720 0.01066 -0.00303 -0.01967 0.27810 -0.00650 0.00131 0.00257 0.11331 -0.01064 -0.06238 -0.18263 -0.00440 0.00003 0.00003 0.00009 0.01458 -0.39804 0.15116 0.82439 -0.05538 0.07832 0.01256 -0.16537 0.00818 0.07186 -0.11434 -0.12708 -0.01488 -0.24351 0.05031 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0.02854 -0.00960 -0.00875 -0.35140 0.03299 -0.35610 -1.04256 -0.02528 -0.00244 -0.00036 0.00008 0.00182 -0.01596 0.00606 0.03285 0.12005 -0.16410 -0.02631 0.33220 -0.01810 -0.15896 0.29142 0.57465 0.06725 1.06942 -0.36699 -0.32950 0.02248 0.16046 0.48638 -0.14253 -0.98370 -0.09198 -0.01361 -0.00018 -0.00284 -0.00683 0.00306 -0.00406 0.04028 0.19423 0.01969 0.20228 0.05279 0.94986 0.47009 1.18583 0.06940 -0.50644 0.78613 0.49249 0.05740 0.70286 0.42595 -0.15111 0.26312 0.17228 0.03317 -0.00001 -0.00015 -0.00335 -0.00773 -0.00021 0.00207 -0.02481 0.21821 0.01043 1.06747 -0.07237 0.02417 -0.09430 1.33268 -0.02621 0.04027 0.02533 0.78964 -0.07414 0.16442 0.48140 0.01312 0.00886 0.00171 -0.00034 -0.00551 0.00361 -0.00137 -0.00788 0.07809 -0.09952 -0.01596 0.39220 -0.05556 -0.48803 0.91126 -0.60903 -0.07118 -0.98210 1.52397 0.95482 -0.05051 -0.36056 -0.22464 0.06587 0.50877 0.33399 0.06431 -0.00008 -0.00130 0.00084 -0.00093 -0.00078 0.13109 -0.26429 0.08540 0.10256 -0.07118 0.19020 -0.08794 0.15723 -0.05832 0.04875 -0.23413 0.74560 0.36501 -1.05814 -0.11270 0.10605 0.08944 0.08921 0.01500 0.00037 0.00603 -0.00168 0.00185 0.00223 0.03442 -0.29557 0.09551 0.11794 -0.35695 0.95390 -1.01536 0.08550 -0.03179 -0.02112 -1.12450 -1.39012 -0.50493 1.46362 0.15221 -0.14325 -0.19958 -0.36866 -0.07108 -0.00008 -0.00130 -0.00123 -0.00027 -0.00078 0.13109 0.20612 0.18617 0.10255 -0.12914 -0.15673 -0.08795 -0.12912 -0.10702 0.04874 -0.23412 0.74557 0.73390 0.84519 0.14798 0.04464 0.08975 0.08921 0.01500 0.00037 0.00603 0.00244 0.00053 0.00223 0.03442 0.23051 0.20822 0.11793 -0.64756 -0.78603 -1.01545 -0.07019 -0.05824 -0.02113 -1.12455 -1.39008 -1.01518 -1.16904 -0.19971 -0.06034 -0.19999 -0.36866 -0.07108 -0.00008 -0.00130 0.00038 0.00120 -0.00078 0.13108 0.05818 -0.27159 0.10254 0.20031 -0.03345 -0.08795 -0.02811 0.16529 0.04871 -0.23413 0.74561 -1.09887 0.21299 -0.03552 -0.15038 0.08980 0.08920 0.01500 0.00037 0.00603 -0.00076 -0.00238 0.00223 0.03442 0.06507 -0.30375 0.11791 1.00444 -0.16776 -1.01541 -0.01529 0.08981 -0.02111 -1.12461 -1.39011 1.51990 -0.29458 0.04803 0.20294 -0.20007 -0.36865 -0.07108 1 P 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 H 1S 2S 3 H 1S 2S 4 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 1 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 H 1S|2S|3 H 1S|2S|4 H 1S|2S 0.74244 1.22700 0.95689 1.02714 1.00148 0.91345 1.82944 1.82744 1.83496 0.16631 0.16675 0.16510 0.55183 0.52912 0.61464 0.46120 0.36798 0.71922 0.49083 0.47504 0.49083 0.47504 0.49082 0.47505 Mulliken charges: 1 1 2 3 4 P H H H -0.102396 0.034132 0.034131 0.034132 0.00000 2.50626334e-01 1.29292434e-02 4.85933612e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.6370 0.0329 1.2351 1.3901 -15.3013 -14.8577 -16.5292 -0.0230 -0.8629 -0.0445 0.2615 0.7050 -0.9665 -0.0230 -0.8629 -0.0445 -1.7522 0.0447 -3.1821 -0.6523 -0.1399 -1.1003 -0.4069 -0.0522 -1.1726 0.0633 -31.9080 -31.2729 -33.8479 0.2125 -0.6069 -0.1063 -0.2162 -0.8671 0.0789 -10.4413 -10.9741 -10.7833 0.0551 -0.1296 -0.1484 0 -342.9189601 1.52E-9 8.792E-5 0.1943994,0.5241571,-0.7185564,-0.0170873,-0.6415416,-0.0330487 C01 [X(H3P1)] 0.2506263 0.0129292 0.4859336 @ -0.000113593 -0.000010956 -0.000222896 0.000088728 -0.000012236 0.000051061 -0.000002278 -0.000028181 0.000101631 0.000027143 0.000051374 0.000070204 30.973761 AuxInfo=1/0/N:1/rA:4PHHH/rB:s1;s1;s1;/rC:;;;; Gaussian 09 GINC-KIMIK2101 CBGUSER 000161144 EM64L-G09RevD.01 5-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 6 C1[X(H3P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 30.973761 0 1 AuxInfo=1/0/N:1/rA:4PHHH/rB:s1;s1;s1;/rC:;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29413.inp" -scrdir="/scratch/" chk=000161144-Freq.chk nprocshared=8 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 000161144 1 2 3 4 31 1 1 1 30.9737634 1.0078250 1.0078250 1.0078250 1 1 1 1 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| 0.000164 0.000071 0.001390 0.000846 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.366216e-07 Optimization completed. -- Stationary point found. 1 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 17.0977230205 24 48 24 9 9 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 4 4 4 1.00e+00 60 F 0 0 0 0 30.973761 AuxInfo=1/0/N:1/rA:4PHHH/rB:s1;s1;s1;/rC:;;;; 0.000000 1.456497 0.000000 1.456494 2.121443 0.000000 1.456530 2.121371 2.121292 0.000000 H3P C1 1 C1 1 C1 1 0 0 0 0 30.973761 AuxInfo=1/0/N:1/rA:4PHHH/rB:s1;s1;s1;/rC:;;;; 127.0092895 126.9973497 111.4293805 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= 136 NPrTT= 557 LenC2= 137 LenP2D= 521. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 24 RedAO= T EigKep= 1.78D-02 NBF= 24 NBsUse= 24 1.00D-06 EigRej= -1.00D+00 NBFU= 24 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= 24 24 24 24 24 MxSgAt= 4 MxSgA2= 4. 1 Closed 1 0 1 -342.915795268260 -342.917483966921 -0.001688698661 -342.918845360219 -0.001361393298 -342.918922401625 -0.000077041406 -342.918949723911 -0.000027322286 -342.918961232971 -0.000011509059 -342.918961241738 -0.000000008768 -342.918961241789 -0.000000000051 -342.918961241962 -0.000000000173 -342.918961241984 -0.000000000022 -342.918961241984 0.000000000000 -342.918961242 11 3.418699288166e+02 -8.492273376852e+02 1.473407246061e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=925454. IVT= 20662 IEndB= 20662 NGot= 2818572288 MDV= 2818506477 LenX= 2818506477 LenY= 2818505460 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= 300 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= 4. Will process 5 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111 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= 2818572220 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=904399. 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= 300 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 15 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 12 vectors produced by pass 0 Test12= 9.00D-16 6.67D-09 XBig12= 3.06D+01 4.09D+00. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 9.00D-16 6.67D-09 XBig12= 2.70D+00 8.51D-01. 12 vectors produced by pass 2 Test12= 9.00D-16 6.67D-09 XBig12= 3.13D-03 2.13D-02. 10 vectors produced by pass 3 Test12= 9.00D-16 6.67D-09 XBig12= 5.82D-06 1.17D-03. 4 vectors produced by pass 4 Test12= 9.00D-16 6.67D-09 XBig12= 2.09D-10 5.17D-06. 1 vectors produced by pass 5 Test12= 9.00D-16 6.67D-09 XBig12= 2.10D-14 8.52D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 51 with 12 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 20.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 22.242 0.000 22.240 0.000 0.000 17.702 37.947 0.000 37.942 0.000 0.001 27.735 (Enter /mnt/data/applications/G09/g09/l716.exe) PT19S Tue Sep 5 13:02:50 2017 -76.34029 -6.32123 -4.53782 -4.53782 -4.53168 -0.60049 -0.35020 -0.35018 -0.23349 0.01310 0.01311 0.06523 0.39556 0.39557 0.42215 0.50719 0.81930 0.89116 0.89117 4.64873 4.64875 4.65591 6.21051 166.55974 1-A. Mulliken charges: 1 1 2 3 4 P H H H -0.102398 0.034137 0.034131 0.034130 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 P 0.000000 0.00000 -4.50461407e-05 8.38323886e-05 5.46906805e-01 2.22418637e+01 -5.96980722e-06 2.22397894e+01 -4.09935114e-04 -6.91520318e-05 1.77021698e+01 -0.0007 0.0030 0.0034 16.6249 39.8449 55.2164 995.1188 1125.6049 1125.8100 1 2 3 4 5 6 A|A|A|A|A|A 995.1163 1125.6046 1125.8093 2204.0965 2235.2367 2235.7078 1.0788 1.0260 1.0261 1.0286 1.0403 1.0404 0.6294 0.7659 0.7662 2.9442 3.0624 3.0638 29.2815 13.3320 13.3940 65.0531 96.7779 96.8274 15 1 1 1 0.00 0.00 0.05 0.28 -0.07 -0.50 -0.20 -0.21 -0.50 -0.08 0.28 -0.50 0.01 -0.02 0.00 0.27 0.42 -0.24 -0.53 0.46 -0.07 -0.16 -0.26 0.31 -0.02 -0.01 0.00 0.00 0.56 0.21 -0.04 -0.25 -0.32 0.67 0.12 0.10 0.00 0.00 0.03 -0.49 0.12 -0.27 0.36 0.37 -0.27 0.14 -0.49 -0.27 0.02 0.03 0.00 -0.17 0.06 -0.11 -0.47 -0.47 0.42 0.14 -0.47 -0.31 0.03 -0.02 0.00 -0.65 0.16 -0.42 -0.11 -0.14 0.11 -0.12 0.47 0.31 298.150 1.00000 1 2 3 4 15 1 1 1 30.97376 1.00783 1.00783 1.00783 33.99724 14.20952 14.21086 16.19628 1.0 2.0E-5 5.0E-5 -2.0E-5 1.0 -7.0E-5 -5.0E-5 7.0E-5 1.0 asymmetric 1 6.09548 6.09490 5.34776 127.00929 126.99735 111.42938 59344.2 1431.75 1619.49 1619.79 3171.20 3216.00 3216.68 0.022603 0.025519 0.026463 0.001492 -342.896358 -342.893442 -342.892498 -342.917469 16.013 6.877 52.555 0.000 0.000 0.000 0.889 2.981 36.502 0.889 2.981 15.844 14.236 0.915 0.209 0.205851e+00 -0.686446 -1.580601 0.513087e+10 9.710191 22.358541 0.408112e-10 -10.389221 -23.922065 0.101722e+01 0.007416 0.017077 0.100000e+01 0.000000 0.000000 0.779149e+07 6.891621 15.868543 0.647372e+03 2.811154 6.472921 000161144 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0001 0.0002 1.3901 1.3901 -14.8561 -14.8565 -17.2622 0.0000 0.0003 -0.0004 0.8021 0.8017 -1.6039 0.0000 0.0003 -0.0004 -0.1084 -0.0997 1.8355 0.1086 0.0996 0.1940 -0.0002 0.0003 0.1939 0.0000 -31.2522 -31.2513 -34.4427 0.0002 0.1753 -0.0001 0.1601 0.0005 -0.0008 -10.4173 -10.7084 -10.7085 -0.1607 -0.1748 0.0000 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Virtual|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -342.9189612 6.075E-9 7.128E-5 0.022603 0.0255188 C01 [X(H3P1)] 0.2506072 0.0129415 0.4859379 0.2904903 0.0022575 0.0869904 0.00228 0.2458258 0.0044703 0.0870139 0.0044629 0.4144165 0.0020943 -0.0120124 -0.0043525 0.0256171 -0.0486167 -0.054203 0.1600605 -0.1187202 -0.270413 -0.2232984 -0.1194253 -0.0269506 -0.0742826 -0.06869 -0.0178247 -0.1737641 -0.1128891 -0.0248529 -0.0692862 0.1291802 -0.0556873 0.0463855 -0.1285192 0.0675574 -0.0733103 0.2271463 -0.1191506 21.2891562|-0.0498609|22.23728|-1.8478779|-0.0959151|18.6573867 0.21253656 -0.00050223 0.21652385 -0.00747771 -0.00012596 0.20176674 -0.04019995 0.01633336 0.04098096 0.05533157 0.02324585 -0.04136601 -0.04049610 -0.02640042 0.04585822 0.07120809 -0.05234717 -0.12868459 -0.06189179 0.04761379 0.12561899 -0.13258399 -0.06727271 -0.01205556 -0.01072856 -0.00563172 -0.00327815 0.13913202 -0.05898029 -0.05828546 -0.00886247 0.00650489 0.00354613 0.00035191 0.06907388 0.06571117 -0.03905157 -0.02633996 -0.01943252 0.01547408 0.00870596 -0.00112233 0.01647380 0.01142214 0.02207656 -0.03975261 0.05144159 -0.02144769 -0.00440305 0.00878629 -0.00603815 0.00418053 -0.01659849 0.00710369 0.03997513 0.03623667 -0.11687238 0.04948453 0.00356217 -0.00803834 0.00438148 0.00383055 -0.01097183 0.00621186 -0.04362939 0.13588255 -0.02467881 0.07881309 -0.05364963 0.00543675 -0.01582365 0.00418793 -0.00114010 -0.00291158 -0.00152172 0.02038215 -0.06007787 0.05098343 0.00007607 0.00003325 0.00016377 -0.00008413 0.00001259 -0.00002753 0.00002347 0.00003588 -0.00009287 -0.00001540 -0.00008172 -0.00004337 -0.000076067 -0.000033249 -0.000163771 0.000084132 -0.000012589 0.000027529 -0.000023469 -0.000035885 0.000092869 0.000015405 0.000081723 0.000043373 30.973761 AuxInfo=1/0/N:1/rA:4PHHH/rB:s1;s1;s1;/rC:;;;;