Gaussian 09 GINC-KIMIK2022 CBGUSER 000167704 EM64L-G09RevD.01 9-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 94.97136099999999 -3 1 AuxInfo=1/0/N:2,3,4,5,1/E:(1,2,3,4)/CRV:1.1,2.1,3.1,4.1,5.4/rA:5P4O1O1O1O1/rB:s1;s1;s1;s1;/rC:;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4395.inp" -scrdir="/scratch/" chk=000167704.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000167704 1 2 3 4 5 31 16 16 16 16 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 1 0 0 0 0 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 1 1 1 1 2 3 4 5 1.5377 1.5375 1.5375 1.5375 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 2 2 2 3 3 4 1 1 1 1 1 1 3 4 5 4 5 5 109.4735 109.482 109.4683 109.4712 109.4573 109.475 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 2 2 2 3 1 1 1 1 4 5 5 5 3 3 4 4 -120.0094 119.9925 -120.0137 119.9938 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 24 100 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 5 5 5 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= 595 NPrTT= 3030 LenC2= 586 LenP2D= 2234. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 58 RedAO= T EigKep= 1.77D-02 NBF= 58 NBsUse= 58 1.00D-06 EigRej= -1.00D+00 NBFU= 58 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 24 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.10628 0.11461 0.15313 0.24601 0.25000 0.25004 0.65446 0.65491 0.65495 RFO step: Lambda= 0.00000000D+00 EMin= 1.06275955D-01 1 2 0.00006892 0.00000000 0.00000000 0.00000000 R1 R2 R3 R4 A1 A2 A3 A4 A5 A6 D1 D2 D3 D4 3.22630 3.22616 3.22613 3.22617 1.91061 1.91062 1.91061 1.91063 1.91066 1.91067 -2.09436 2.09436 -2.09439 2.09444 0.00001 0.00004 0.00003 0.00004 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00011 0.00011 0.00011 0.00011 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00001 0.00000 0.00001 -0.00002 -0.00001 -0.00001 -0.00002 0.00006 0.00000 0.00004 0.00001 0.00002 0.00001 0.00008 0.00013 0.00012 0.00013 -0.00002 -0.00001 -0.00001 -0.00002 0.00006 0.00000 0.00004 0.00001 0.00002 0.00001 3.22638 3.22629 3.22625 3.22630 1.91059 1.91061 1.91060 1.91061 1.91072 1.91067 -2.09431 2.09437 -2.09437 2.09444 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000038 0.000017 0.000161 0.000069 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.563192e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 1 1 1 1 2 3 4 5 1.7073 1.7072 1.7072 1.7072 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 2 2 2 3 3 4 1 1 1 1 1 1 3 4 5 4 5 5 109.4697 109.4705 109.4697 109.4712 109.4728 109.4734 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 2 2 2 1 1 1 4 5 5 3 3 4 -119.9977 119.9982 -119.9995 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 94.97136099999999 AuxInfo=1/0/N:2,3,4,5,1/E:(1,2,3,4)/CRV:1.1,2.1,3.1,4.1,5.4/rA:5P4O1O1O1O1/rB:s1;s1;s1;s1;/rC:;;;;; 0.000000 1.537710 0.000000 1.537490 2.510927 0.000000 1.537463 2.511035 2.510689 0.000000 1.537478 2.510835 2.510486 2.510738 0.000000 5.0126846 5.0120500 5.0114456 -5.76329 -3.97868 -3.97868 -3.97867 -0.29134 -0.17141 -0.17135 -0.17133 0.23363 0.30738 0.30739 0.30740 0.40839 0.40839 0.41458 0.41459 0.41460 0.47134 0.47135 0.47137 0.74403 0.82466 0.82471 0.82475 0.98084 1.11850 1.11858 1.11862 1.21669 1.21671 1.21781 1.22629 1.22632 1.22633 1.39351 1.39352 1.39355 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0.00220 0.00117 0.00201 -0.00054 -0.00679 0.01308 0.01965 0.01364 -0.10868 -0.02536 -0.12512 -0.10079 0.08139 0.09856 0.01085 -0.10231 0.26544 0.03263 -0.07899 -0.12650 0.40658 0.33550 -0.33114 0.20245 0.10782 -0.08277 0.14257 0.08671 0.14125 0.22969 0.61249 0.40243 -0.58808 0.59914 0.05989 0.26645 0.36004 0.26401 -0.64228 -0.31774 -0.60567 -0.08725 0.29587 0.52026 -0.12062 -0.04735 -0.04496 -0.12825 0.03075 -0.05543 0.03146 -0.06850 -0.02616 1 P 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 1 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ 0.74210 1.22756 0.95055 1.03221 1.00468 0.09661 1.83303 1.83303 1.83303 0.16603 0.16603 0.16603 0.57472 0.57470 0.57470 0.37203 0.37201 0.37206 1.13233 0.85969 0.91166 0.93420 1.05002 1.19909 1.19688 0.49656 0.62439 0.62249 1.13233 0.85969 0.91166 0.93411 1.17296 1.16624 1.10694 0.60195 0.59610 0.54523 1.13233 0.85969 0.91167 0.93410 1.17863 1.06885 1.19865 0.60673 0.51250 0.62399 1.13233 0.85969 0.91165 0.93411 1.19302 1.16067 1.09246 0.61911 0.59136 0.53281 -0.0005 -0.0012 0.0001 0.0013 -57.3951 -57.3907 -57.3878 -0.0001 0.0001 -0.0003 -0.0039 0.0005 0.0034 -0.0001 0.0001 -0.0003 -18.3554 12.3402 -2.4820 9.9942 1.4867 4.7320 8.3525 -13.8232 -2.2484 -2.0652 -212.8924 -207.4690 -207.9418 1.1437 2.6014 -7.3760 0.8917 -2.4427 -2.4869 -65.3749 -64.8572 -70.2207 1.5932 -0.1553 6.2266 0 0 0 0 0 94.97136099999999 AuxInfo=1/0/N:2,3,4,5,1/E:(1,2,3,4)/CRV:1.1,2.1,3.1,4.1,5.4/rA:5P4O1O1O1O1/rB:s1;s1;s1;s1;/rC:;;;;; 0.000000 1.707284 0.000000 1.707212 2.787899 0.000000 1.707195 2.787898 2.787852 0.000000 1.707215 2.787900 2.787895 2.787892 0.000000 4.0652608 4.0652359 4.0651663 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= 57 57 57 57 57 MxSgAt= 5 MxSgA2= 5. 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 5 5 5 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 5 5 5 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 5 5 5 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= 595 NPrTT= 3030 LenC2= 570 LenP2D= 2138. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 58 RedAO= T EigKep= 2.16D-02 NBF= 58 NBsUse= 58 1.00D-06 EigRej= -1.00D+00 NBFU= 58 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= 57 57 57 57 57 MxSgAt= 5 MxSgA2= 5. 1 Closed 1 0 1 -640.619488341320 -640.856565974402 -0.237077633083 -641.212219848653 -0.355653874250 -641.231123493082 -0.018903644429 -641.233147972789 -0.002024479707 -641.233163715600 -0.000015742810 -641.233163859639 -0.000000144040 -641.233217342337 -0.000053482698 -641.233217442200 -0.000000099863 -641.233217431435 0.000000010765 -641.233217446595 -0.000000015161 -641.233217446765 -0.000000000170 -641.233217446782 -0.000000000016 -641.233217446783 -0.000000000001 -641.233217447 14 6.407235241417e+02 -2.050467617820e+03 5.223756592649e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=2371456. IVT= 29348 IEndB= 29348 NGot= 939524096 MDV= 938030133 LenX= 938030133 LenY= 938026328 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= 1711 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.86566690e-04 -4.67092273e-04 4.25887705e-05 1 2 3 4 5 15 8 8 8 8 0.000223633 0.000048676 -0.000047228 0.135325314 -0.006145225 -0.017569514 -0.056990086 0.063900830 -0.106730202 -0.050530283 -0.126821681 0.009552084 -0.028028577 0.069017400 0.114794861 0.135325314 0.070633855 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -641.307079804719 -641.307109023404 -0.000029218685 -641.307119644778 -0.000010621374 -641.307127942302 -0.000008297524 -641.307128022267 -0.000000079965 -641.307128027114 -0.000000004847 -641.307128030288 -0.000000003174 -641.307128030298 -0.000000000010 -641.307128030 8 6.392162094610e+02 -1.999565606294e+03 4.973718697249e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=2371456. IVT= 29348 IEndB= 29348 NGot= 939524096 MDV= 938030133 LenX= 938030133 LenY= 938026328 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= 1711 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 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -75.826070 -18.078132 -18.078124 -18.078121 -18.078104 -5.789518 -4.006145 -4.006145 -4.006144 -0.235996 -0.155969 -0.155963 -0.155939 0.181120 0.298820 0.298821 0.298826 0.405112 0.405117 0.405168 0.405171 0.405172 0.445291 0.445299 0.445301 0.634111 0.728644 0.728659 0.728662 0.919061 1.048921 1.048935 1.048937 1.173335 1.173341 1.221112 1.221121 1.221133 1.228604 1.348343 1.348347 1.348355 1.432292 1.432298 1.432310 1.961322 1.961356 1.961367 2.313960 5.274325 5.274345 5.274355 6.716510 42.070877 42.070880 42.070883 42.217526 167.036346 106.135286 29.125468 29.127077 29.127215 29.126956 15.617794 14.684096 14.684092 14.684089 2.474948 2.856420 2.856412 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-0.19730 -0.07480 -0.06556 -0.03399 -0.05959 -0.33870 0.34879 -0.12864 -0.38018 -0.29678 -0.13856 -0.50511 0.10971 -0.54428 -0.23974 0.11916 -0.79229 0.28412 -0.29485 -0.09913 -0.13116 0.03851 -0.03906 -0.01848 0.02102 0.02964 -0.00245 0.02190 0.01607 0.00406 0.00005 0.00062 0.00004 0.00073 -0.00004 0.00081 0.00055 0.00087 0.00010 -0.00480 0.00757 0.01086 0.00530 -0.05289 0.00878 -0.12988 -0.03190 -0.16175 0.13440 0.03858 0.06526 0.19056 0.22734 0.05473 0.03625 0.18823 -0.08433 -0.25464 0.20538 0.18433 -0.04212 0.11563 0.06026 -0.34189 -0.25889 0.07527 0.50494 -0.39972 0.34005 0.30680 0.50781 -0.29401 -0.23449 -0.74313 -0.09217 0.10431 0.06143 0.48872 0.32309 -0.04612 0.01918 -0.06106 -0.05180 0.00552 -0.03604 -0.02743 -0.03959 -0.01000 0.00009 0.00083 0.00082 0.00094 -0.00005 0.00135 0.00144 0.00033 -0.00009 -0.00798 0.01289 0.01783 0.00883 -0.08793 0.14285 -0.09573 -0.07354 0.09846 -0.10145 0.19263 0.16137 0.06851 -0.13084 -0.06168 0.03665 0.31294 -0.22931 0.07525 0.36969 0.30647 -0.06852 0.04991 0.17970 0.12304 0.24102 0.76702 0.33055 -0.29068 0.56526 -0.30786 -0.27878 0.04384 -0.52988 0.37512 0.13139 0.36440 0.50271 0.16846 0.53717 -0.10352 -0.03073 -0.02513 -0.08612 0.02194 0.00596 -0.05552 -0.06582 -0.01662 1 P 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 1 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ 0.74224 1.22737 0.95308 1.03055 1.03204 0.24357 1.82860 1.82860 1.82860 0.16667 0.16667 0.16667 0.52113 0.52113 0.52113 0.34525 0.34522 0.34523 1.13260 0.85953 0.92441 0.98992 0.94911 1.19229 1.18868 0.51174 0.65017 0.64813 1.13260 0.85953 0.92442 0.98989 1.14969 1.13866 1.04175 0.62594 0.61963 0.56446 1.13260 0.85953 0.92442 0.98989 1.15893 0.97960 1.19157 0.63117 0.52907 0.64976 1.13260 0.85953 0.92441 0.98990 1.18238 1.12960 1.01813 0.64453 0.61447 0.55101 Mulliken charges: 1 1 2 3 4 5 P O O O O 1.186250 -1.046583 -1.046565 -1.046544 -1.046558 -3.00000 -2.01721256e-04 -3.04865919e-05 5.11178921e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0005 -0.0001 0.0001 0.0005 -59.9944 -59.9934 -59.9939 -0.0001 -0.0002 -0.0002 -0.0005 0.0005 0.0000 -0.0001 -0.0002 -0.0002 -22.0573 14.8335 -2.9850 12.0136 1.7866 5.6879 10.0426 -16.6206 -2.7031 -2.4827 -253.0532 -246.1184 -246.7834 1.4765 3.3510 -9.5059 1.1496 -3.1514 -3.2072 -77.1563 -76.4977 -83.4208 2.0538 -0.2008 8.0288 0 -641.307128 7.907E-10 2.071E-5 -0.0003458,0.0003738,-0.000028,-0.000045,-0.0001134,-0.0001743 C01 [X(O4P1)] -0.0002316 -0.0000332 0.0000609 @ 0.000020013 0.000001193 -0.000000499 0.000008059 -0.000027741 0.000003106 0.000004252 0.000027454 -0.000032463 -0.000037018 -0.000018784 -0.000005715 0.000004695 0.000017879 0.000035571 94.97136099999999 AuxInfo=1/0/N:2,3,4,5,1/E:(1,2,3,4)/CRV:1.1,2.1,3.1,4.1,5.4/rA:5P4O1O1O1O1/rB:s1;s1;s1;s1;/rC:;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000167704 EM64L-G09RevD.01 9-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 9 C1[X(O4P)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 94.97136099999999 -3 1 AuxInfo=1/0/N:2,3,4,5,1/E:(1,2,3,4)/CRV:1.1,2.1,3.1,4.1,5.4/rA:5P4O1O1O1O1/rB:s1;s1;s1;s1;/rC:;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4663.inp" -scrdir="/scratch/" chk=000167704-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 000167704 1 2 3 4 5 31 16 16 16 16 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 1 0 0 0 0 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| 0.000051 0.000024 0.000258 0.000114 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.297634e-08 Optimization completed. -- Stationary point found. 1 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 221.6704074696 58 132 58 25 25 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 5 5 5 1.00e+00 60 F 0 0 0 0 0 94.97136099999999 AuxInfo=1/0/N:2,3,4,5,1/E:(1,2,3,4)/CRV:1.1,2.1,3.1,4.1,5.4/rA:5P4O1O1O1O1/rB:s1;s1;s1;s1;/rC:;;;;; 0.000000 1.707284 0.000000 1.707213 2.787899 0.000000 1.707195 2.787898 2.787852 0.000000 1.707215 2.787900 2.787895 2.787892 0.000000 O4P(3-) C1 1 C1 1 C1 1 0 0 0 0 0 94.97136099999999 AuxInfo=1/0/N:2,3,4,5,1/E:(1,2,3,4)/CRV:1.1,2.1,3.1,4.1,5.4/rA:5P4O1O1O1O1/rB:s1;s1;s1;s1;/rC:;;;;; 4.0652618 4.0652355 4.0651667 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= 595 NPrTT= 3030 LenC2= 570 LenP2D= 2138. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 58 RedAO= T EigKep= 2.16D-02 NBF= 58 NBsUse= 58 1.00D-06 EigRej= -1.00D+00 NBFU= 58 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= 57 57 57 57 57 MxSgAt= 5 MxSgA2= 5. 1 Closed 1 0 1 -640.712339016991 -640.939398178124 -0.227059161133 -641.295598209272 -0.356200031148 -641.305810137253 -0.010211927981 -641.307191598256 -0.001381461003 -641.307206570381 -0.000014972125 -641.307206499035 0.000000071346 -641.307137892245 0.000068606789 -641.307137966080 -0.000000073835 -641.307137960711 0.000000005368 -641.307137967783 -0.000000007072 -641.307137968146 -0.000000000363 -641.307137968184 -0.000000000038 -641.307137968188 -0.000000000004 -641.307137968 14 6.392162259210e+02 -1.999565637257e+03 4.973718658985e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=2371548. IVT= 29440 IEndB= 29440 NGot= 939524096 MDV= 938030041 LenX= 938030041 LenY= 938026236 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= 1711 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= 5. Will process 6 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111 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= 939523984 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=2342219. 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= 1711 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 18 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 15 vectors produced by pass 0 Test12= 4.58D-15 5.56D-09 XBig12= 5.58D+01 4.39D+00. AX will form 15 AO Fock derivatives at one time. 15 vectors produced by pass 1 Test12= 4.58D-15 5.56D-09 XBig12= 2.87D+01 2.05D+00. 15 vectors produced by pass 2 Test12= 4.58D-15 5.56D-09 XBig12= 8.37D-02 1.21D-01. 15 vectors produced by pass 3 Test12= 4.58D-15 5.56D-09 XBig12= 1.82D-04 2.97D-03. 15 vectors produced by pass 4 Test12= 4.58D-15 5.56D-09 XBig12= 2.32D-07 1.18D-04. 7 vectors produced by pass 5 Test12= 4.58D-15 5.56D-09 XBig12= 3.65D-11 1.74D-06. 4 vectors produced by pass 6 Test12= 4.58D-15 5.56D-09 XBig12= 3.32D-14 6.16D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 86 with 15 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 36.37 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 36.369 0.002 36.371 0.000 0.000 36.370 69.313 0.000 69.313 0.000 0.000 69.309 (Enter /mnt/data/applications/G09/g09/l716.exe) PT34.900S Sat Sep 9 12:05:47 2017 -75.82607 -18.07813 -18.07812 -18.07812 -18.07811 -5.78952 -4.00615 -4.00615 -4.00615 -0.23600 -0.15597 -0.15596 -0.15594 0.18112 0.29882 0.29882 0.29882 0.40511 0.40512 0.40517 0.40517 0.40517 0.44529 0.44530 0.44530 0.63411 0.72864 0.72866 0.72867 0.91906 1.04892 1.04894 1.04895 1.17334 1.17334 1.22111 1.22113 1.22113 1.22860 1.34835 1.34835 1.34836 1.43229 1.43230 1.43233 1.96133 1.96134 1.96136 2.31395 5.27433 5.27436 5.27436 6.71653 42.07087 42.07088 42.07089 42.21753 167.03635 1-A. Mulliken charges: 1 1 2 3 4 5 P O O O O 1.186262 -1.046582 -1.046566 -1.046556 -1.046558 -3.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 P O O O O 1.186262 -1.046582 -1.046566 -1.046556 -1.046558 -3.00000 -2.34136927e-04 1.87116055e-04 4.81397233e-05 3.63685532e+01 1.57913419e-03 3.63706745e+01 -2.43735982e-04 1.71394724e-04 3.63699937e+01 -7.3893 -0.0008 0.0024 0.0026 15.6467 17.9622 308.9402 308.9952 435.4221 1 2 3 4 5 6 7 8 9 A|A|A|A|A|A|A|A|A 308.9401 308.9952 435.4215 435.5630 435.7779 644.4507 814.0474 814.1847 814.2345 15.9949 15.9949 17.1201 17.1202 17.1194 15.9949 21.6173 21.6194 21.6196 0.8995 0.8998 1.9124 1.9136 1.9154 3.9139 8.4402 8.4438 8.4449 0.0001 0.0000 23.5779 23.5805 23.5440 0.0000 337.4858 337.4987 337.5055 15 8 8 8 8 0.00 0.00 0.00 0.31 0.34 -0.20 -0.32 -0.26 0.28 -0.41 0.10 -0.26 0.43 -0.17 0.19 0.00 0.00 0.00 0.13 0.15 0.46 -0.25 0.42 0.10 -0.05 -0.49 -0.10 0.17 -0.08 -0.46 0.09 0.00 0.26 0.04 -0.17 -0.43 0.38 0.14 0.32 -0.48 -0.06 0.05 -0.12 0.09 -0.43 -0.26 0.01 0.09 -0.08 0.46 -0.16 0.28 -0.05 -0.36 0.00 -0.09 0.49 0.30 -0.33 -0.15 -0.01 -0.27 0.00 0.49 0.03 0.01 -0.08 0.44 -0.13 -0.05 0.45 0.10 -0.34 -0.38 0.03 0.00 0.00 0.00 -0.37 0.34 0.00 0.29 0.07 0.40 0.28 0.05 -0.41 -0.19 -0.46 0.01 0.60 0.02 0.12 -0.40 0.26 -0.02 -0.34 -0.06 -0.35 -0.23 -0.03 0.15 -0.19 -0.21 -0.02 -0.12 0.24 0.55 0.18 -0.19 -0.10 -0.19 -0.10 -0.40 0.27 0.00 -0.47 -0.03 -0.17 -0.10 0.03 0.57 -0.23 0.23 -0.32 0.04 0.04 -0.09 0.11 -0.14 -0.13 0.25 -0.19 -0.55 0.06 298.150 1.00000 1 2 3 4 5 15 8 8 8 8 30.97376 15.99491 15.99491 15.99491 15.99491 94.95342 443.94219 443.94506 443.95257 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0 asymmetric 1 0.19510 0.19510 0.19510 4.06526 4.06524 4.06517 29976.1 444.50 444.57 626.47 626.68 626.99 927.22 1171.23 1171.43 1171.50 0.011417 0.016257 0.017201 -0.016895 -641.295721 -641.290881 -641.289937 -641.324033 10.202 16.275 71.762 0.000 0.000 0.000 0.889 2.981 39.564 0.889 2.981 25.973 8.424 10.314 6.225 1 0.698 1.657 1.368 2 0.698 1.657 1.368 3 0.796 1.393 0.841 4 0.796 1.393 0.841 5 0.796 1.392 0.840 0.590303e+08 7.771075 17.893561 0.105355e+14 13.022656 29.985775 0.153289e-04 -4.814489 -11.085771 1 0.612446e+00 -0.212932 -0.490295 2 0.612317e+00 -0.213024 -0.490505 3 0.398463e+00 -0.399612 -0.920141 4 0.398289e+00 -0.399802 -0.920577 5 0.398025e+00 -0.400089 -0.921240 0.273585e+01 0.437093 1.006443 1 0.129063e+01 0.110801 0.255128 2 0.129053e+01 0.110767 0.255050 3 0.113935e+01 0.056658 0.130461 4 0.113925e+01 0.056617 0.130366 5 0.113908e+01 0.056554 0.130221 0.100000e+01 0.000000 0.000000 0.363681e+08 7.560721 17.409204 0.105887e+06 5.024843 11.570127 000167704 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0006 0.0005 0.0001 0.0008 -59.9944 -59.9939 -59.9934 0.0002 0.0000 0.0000 -0.0005 0.0000 0.0005 0.0002 0.0000 0.0000 -2.7870 -12.5172 -1.1264 -16.8890 8.1713 0.4013 19.6726 4.3481 0.7256 0.7889 -232.4486 -249.3835 -247.7529 7.3902 -0.6090 -3.4072 0.8866 0.4992 -0.6346 -86.3189 -87.9396 -71.0010 -0.2522 0.1094 -3.9803 (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)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -641.307138 3.101E-9 2.382E-5 0.0114173 0.0162573 C01[X(O4P1)] -0.0002973 -0.0000389 0.0000473 1.7420765 0.0000787 0.0001383 0.0000191 1.742059 0.0000084 -0.0000257 -0.0000042 1.7420352 -1.5298052 0.0235649 0.0676662 0.0236089 -1.0093685 -0.0029542 0.0677398 -0.0029696 -1.0170261 -1.1006379 0.1033623 -0.1727217 0.103442 -1.1242276 0.1936574 -0.1727701 0.1935132 -1.3317575 -1.0808422 -0.1818866 0.0136588 -0.1819671 -1.4648065 0.0342644 0.0137429 0.0344063 -1.0108722 -1.0307912 0.0548808 0.0912583 0.0548971 -1.1436564 -0.224976 0.091313 -0.2249457 -1.3823794 36.3677432|-0.0000115|36.3703568|-0.000481|0.0006213|36.3711214 0.44813507 -0.00004336 0.44822735 -0.00014942 0.00001590 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