Gaussian 09 GINC-KIMIK2066 CBGUSER 000145786 EM64L-G09RevD.01 20-Jul-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 66.0382 0 1 AuxInfo=1/0/N:5,3,4,2,1/CRV:1.3,2.3,3.3,4.2/rA:10ON2C3C3C3HHHHH/rB:s1;;s2s3;s3;s3;s4;s5;s5;s1;/rC:;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4335.inp" -scrdir="/scratch/" chk=000145786.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 000145786 1 2 3 4 5 6 7 8 9 10 16 14 12 12 12 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 1 1 1 1 1 0.0000000 0.0000000 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 2 3 3 3 4 5 5 2 10 4 4 5 6 7 8 9 1.3973 0.9721 1.2917 1.4746 1.3351 1.0831 1.1053 1.0849 1.0846 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 2 1 4 4 5 2 2 3 3 3 8 1 2 3 3 3 4 4 4 5 5 5 10 4 5 6 6 3 7 7 8 9 9 101.5885 108.589 119.1126 119.0298 121.8576 122.0522 121.532 116.4158 120.0862 122.3235 117.5903 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 10 1 1 5 5 6 6 4 4 6 6 1 2 2 3 3 3 3 3 3 3 3 2 4 4 4 4 4 4 5 5 5 5 4 3 7 2 7 2 7 8 9 8 9 -179.9996 179.9633 -0.01 -179.9777 -0.0031 0.0197 179.9943 179.9978 -0.0028 0.0005 179.9999 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 3.00e-01 1.00e-07 1.00e-06 41 100 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 10 10 10 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= 820 NPrTT= 4215 LenC2= 805 LenP2D= 3218. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 60 RedAO= T EigKep= 3.29D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01102 0.01332 0.01797 0.02062 0.02947 0.02948 0.03127 0.12807 0.15988 0.16007 0.16347 0.17398 0.19649 0.22167 0.26873 0.33431 0.34806 0.35395 0.35543 0.35806 0.44117 0.52745 0.61803 0.70826 RFO step: Lambda=-3.54970679D-07. 1 2 0.00069698 0.00000042 0.00000029 0.00000007 R1 R2 R3 R4 R5 R6 R7 R8 R9 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 2.76334 1.87447 2.49585 2.75602 2.57975 2.07400 2.08308 2.06812 2.07282 1.79228 1.91312 2.14910 2.02929 2.10480 2.07405 2.12133 2.08780 2.11863 2.12411 2.04045 -3.14113 3.14113 0.00001 -3.14139 -0.00027 0.00027 3.14140 -3.14148 0.00005 0.00004 3.14157 0.00034 -0.00003 -0.00019 0.00005 0.00004 0.00001 0.00007 0.00006 -0.00002 0.00002 0.00004 -0.00008 -0.00004 0.00011 0.00008 0.00000 -0.00008 -0.00004 0.00006 -0.00002 -0.00001 0.00003 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00051 -0.00005 0.00006 0.00006 -0.00011 -0.00004 -0.00006 -0.00004 -0.00005 -0.00017 -0.00011 0.00020 -0.00020 0.00000 -0.00011 -0.00027 0.00038 -0.00006 0.00006 0.00000 0.00005 -0.00005 0.00000 0.00002 -0.00003 0.00003 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00056 -0.00003 -0.00031 0.00007 0.00007 0.00006 0.00024 0.00018 -0.00003 0.00009 0.00000 -0.00043 -0.00021 0.00064 0.00032 0.00021 -0.00053 -0.00023 0.00035 -0.00012 -0.00117 0.00113 -0.00003 -0.00050 0.00063 -0.00068 0.00046 -0.00027 -0.00012 -0.00009 0.00007 0.00107 -0.00008 -0.00025 0.00013 -0.00004 0.00003 0.00018 0.00014 -0.00008 -0.00008 -0.00011 -0.00023 -0.00041 0.00064 0.00022 -0.00006 -0.00015 -0.00029 0.00041 -0.00012 -0.00111 0.00108 -0.00003 -0.00048 0.00060 -0.00065 0.00043 -0.00026 -0.00011 -0.00008 0.00007 2.76441 1.87439 2.49560 2.75615 2.57971 2.07403 2.08326 2.06825 2.07274 1.79220 1.91301 2.14887 2.02888 2.10544 2.07427 2.12127 2.08765 2.11834 2.12452 2.04032 3.14095 -3.14098 -0.00002 3.14131 0.00034 -0.00038 -3.14135 3.14144 -0.00006 -0.00005 -3.14155 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000343 0.000082 0.002201 0.000697 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.391460e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 1 1 2 3 3 3 4 5 5 2 10 4 4 5 6 7 8 9 1.4623 0.9919 1.3207 1.4584 1.3651 1.0975 1.1023 1.0944 1.0969 -DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 2 1 4 4 5 2 2 3 3 3 8 1 2 3 3 3 4 4 4 5 5 5 10 4 5 6 6 3 7 7 8 9 9 102.6901 109.6139 123.1343 116.2698 120.5959 118.8344 121.5433 119.6223 121.3887 121.7024 116.9089 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 10 1 1 5 5 6 6 4 4 6 1 2 2 3 3 3 3 3 3 3 2 4 4 4 4 4 4 5 5 5 4 3 7 2 7 2 7 8 9 8 180.0268 -180.0267 0.0008 180.0116 -0.0153 0.0157 -180.0112 180.0064 0.0028 0.0021 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 66.0382 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0.96695 1.01722 1.14828 1.19542 1.32481 1.42133 1.57329 22.33132 22.53732 22.68637 31.46230 41.43583 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 59 60 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|V|V|V|V|V|V|V|V -18.80716 -14.05223 -9.93459 -9.91757 -9.90348 -1.02150 -0.80526 -0.71329 -0.57263 -0.50545 -0.48420 -0.42571 -0.38162 -0.37582 -0.37151 -0.32579 -0.28183 -0.23360 -0.20803 -0.07189 0.01566 0.04197 0.08393 0.11276 0.12460 0.15601 0.18743 0.22420 0.26197 0.27294 0.29614 0.32597 0.34154 0.36713 0.39021 0.39876 0.44205 0.50522 0.53181 0.53335 0.54025 0.59859 0.62202 0.64889 0.72910 0.82392 0.86692 0.88265 0.96695 1.01722 1.14828 1.19542 1.32481 1.42133 1.57329 22.33132 22.53732 22.68637 31.46230 41.43583 0.58054 0.00000 0.00000 0.00000 0.00000 -0.11342 0.06079 -0.02096 0.01730 -0.01146 -0.00682 -0.03484 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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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 H 1S|2S|7 H 1S|2S|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S 1.13245 0.85929 0.96300 0.92299 0.95202 1.12559 1.33606 0.20138 0.37112 0.53541 1.16013 0.82988 0.92791 0.78597 0.84886 1.07769 0.87111 0.02568 0.23062 0.28651 1.17445 0.81420 0.76993 0.43022 0.90560 0.95192 0.74961 -0.00614 0.07499 0.22546 1.17443 0.81421 0.78191 0.45523 0.89027 0.93176 0.77428 0.02824 0.15340 0.21226 1.17443 0.81429 0.76045 0.56863 0.94842 0.94177 0.73454 0.15356 0.17721 0.27475 0.51709 0.22860 0.50695 0.26986 0.51656 0.25788 0.51675 0.26126 0.49435 0.13279 0.2281 0.0495 0.0003 0.2334 -21.9229 -29.1859 -32.3490 1.9433 -0.0009 -0.0021 5.8964 -1.3666 -4.5297 1.9433 -0.0009 -0.0021 -26.7580 0.5249 -0.0009 4.5530 -10.0140 0.0105 -5.3974 -0.8349 -0.0012 -0.0016 -416.3775 -70.6049 -32.6337 19.0372 -0.0132 -4.2428 0.0001 -0.0012 0.0043 -106.5152 -108.2030 -19.2122 -0.0066 0.0003 -1.1032 0 0 0 0 0 0 0 0 0 0 66.0382 AuxInfo=1/0/N:5,3,4,2,1/CRV:1.3,2.3,3.3,4.2/rA:10ON2C3C3C3HHHHH/rB:s1;;s2s3;s3;s3;s4;s5;s5;s1;/rC:;;;;;;;;;; 0.000000 1.462294 0.000000 3.657103 2.393598 0.000000 2.275804 1.320746 1.458424 0.000000 4.756977 3.655864 1.365146 2.483376 0.000000 4.025019 2.586930 1.097513 2.179086 2.143206 0.000000 2.428111 2.117250 2.220667 1.102319 2.755682 3.157254 0.000000 5.750082 4.541639 2.148868 3.480214 1.094402 2.493790 3.846353 0.000000 4.892535 4.060178 2.154202 2.753854 1.096888 3.126907 2.568933 1.867471 0.000000 0.991926 1.938943 4.321610 3.066193 5.530570 4.477823 3.387969 6.462992 5.777308 0.000000 32.9235872 2.2685607 2.1223245 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= 60 60 60 60 60 MxSgAt= 10 MxSgA2= 10. 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 10 10 10 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 10 10 10 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 10 10 10 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 10 10 10 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= 820 NPrTT= 4215 LenC2= 803 LenP2D= 3194. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 60 RedAO= T EigKep= 3.44D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 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= 60 60 60 60 60 MxSgAt= 10 MxSgA2= 10. 1 Closed 1 0 1 -246.800578346299 -246.803590715717 -0.003012369418 -246.859216882180 -0.055626166463 -246.875145095183 -0.015928213003 -246.889182774997 -0.014037679814 -246.890852940499 -0.001670165501 -246.890943327552 -0.000090387053 -246.890948001246 -0.000004673694 -246.890949269831 -0.000001268585 -246.890965455784 -0.000016185953 -246.890965464359 -0.000000008576 -246.890965459891 0.000000004468 -246.890965465459 -0.000000005568 -246.890965465553 -0.000000000094 -246.890965465589 -0.000000000035 -246.890965465591 -0.000000000002 -246.890965466 16 2.460847944452e+02 -8.879051581161e+02 2.397036098307e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=2587237. IVT= 30090 IEndB= 30090 NGot= 402653184 MDV= 400947730 LenX= 400947730 LenY= 400943689 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= 1830 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.97272258e-02 1.94917507e-02 1.35502917e-04 1 2 3 4 5 6 7 8 9 10 8 7 6 6 6 1 1 1 1 1 -0.025898066 0.021593623 -0.000011441 0.010905171 -0.027820083 0.000015073 -0.036727913 0.000728465 -0.000029751 0.039087817 0.006041886 0.000017180 0.026406736 0.006912678 0.000000805 -0.001389588 -0.008814120 0.000003283 -0.001614226 -0.000851304 -0.000000283 0.007947001 -0.000031156 0.000004252 0.000174249 0.007546580 -0.000002709 -0.018891180 -0.005306569 0.000003592 0.039087817 0.014464822 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -246.897445338469 -246.897457796498 -0.000012458029 -246.897454768580 0.000003027918 -246.897458340759 -0.000003572180 -246.897458381066 -0.000000040307 -246.897458415153 -0.000000034087 -246.897458415931 -0.000000000777 -246.897458416014 -0.000000000083 -246.897458416048 -0.000000000034 -246.897458416047 0.000000000000 -246.897458416 10 2.457498259958e+02 -8.815835959877e+02 2.367847185488e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=2587237. IVT= 30090 IEndB= 30090 NGot= 402653184 MDV= 400947730 LenX= 400947730 LenY= 400943689 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= 1830 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 59 60 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 V V V V V V V V -18.805323 -14.057582 -9.942377 -9.923741 -9.911682 -0.985742 -0.802960 -0.706361 -0.575444 -0.504509 -0.474735 -0.418295 -0.383120 -0.373715 -0.357190 -0.327731 -0.278993 -0.236799 -0.209143 -0.082887 0.010785 0.018799 0.067157 0.108768 0.121133 0.144876 0.177565 0.215239 0.263731 0.271438 0.284345 0.328892 0.340419 0.366034 0.386819 0.396116 0.438833 0.501118 0.503226 0.530803 0.540691 0.571980 0.621658 0.651792 0.723255 0.835460 0.856093 0.876641 0.964766 1.015217 1.139006 1.175247 1.301861 1.401994 1.559657 22.321208 22.536683 22.668009 31.443575 41.423616 29.118490 22.048659 15.954631 15.956789 15.957256 2.497037 2.142956 1.686435 1.694441 1.214556 1.788279 1.380755 1.671567 1.672517 1.521756 1.217503 1.461798 2.074853 1.814635 1.716559 1.463625 2.561638 1.807591 1.152807 1.146681 1.410903 1.181900 1.040439 1.492044 1.316921 1.182023 1.100369 1.398731 1.584572 2.118241 2.082356 1.653471 2.167361 2.768328 2.121671 1.917846 2.347643 2.447003 2.528380 2.658621 2.864884 3.185725 3.073831 2.387810 2.808411 2.597134 2.693876 2.780554 4.006045 4.511582 57.406936 57.397408 57.392732 80.065837 105.854150 2.457498259958D+02 PT108S 2017-07-20T00:33:02.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 O N C C C H H H H H -0.399300 -0.044353 -0.090243 -0.215983 -0.548044 0.254319 0.223188 0.225559 0.221988 0.372868 0.00000 -0.98574 -0.80296 -0.70636 -0.57544 -0.50451 -0.47474 -0.41830 -0.38312 -0.37372 -0.35719 -0.32773 -0.27899 -0.23680 -0.20914 -0.08289 0.01079 0.01880 0.06716 0.10877 0.12113 0.14488 0.17756 0.21524 0.26373 0.27144 0.28434 0.32889 0.34042 0.36603 0.38682 0.39612 0.43883 0.50112 0.50323 0.53080 0.54069 0.57198 0.62166 0.65179 0.72326 0.83546 0.85609 0.87664 0.96477 1.01522 1.13901 1.17525 1.30186 1.40199 1.55966 22.32121 22.53668 22.66801 31.44357 41.42362 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 59 60 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|V|V|V|V|V|V|V|V -18.80532 -14.05758 -9.94238 -9.92374 -9.91168 -0.98574 -0.80296 -0.70636 -0.57544 -0.50451 -0.47474 -0.41830 -0.38312 -0.37372 -0.35719 -0.32773 -0.27899 -0.23680 -0.20914 -0.08289 0.01079 0.01880 0.06716 0.10877 0.12113 0.14488 0.17756 0.21524 0.26373 0.27144 0.28434 0.32889 0.34042 0.36603 0.38682 0.39612 0.43883 0.50112 0.50323 0.53080 0.54069 0.57198 0.62166 0.65179 0.72326 0.83546 0.85609 0.87664 0.96477 1.01522 1.13901 1.17525 1.30186 1.40199 1.55966 22.32121 22.53668 22.66801 31.44357 41.42362 0.58056 0.00000 0.00000 0.00000 0.00000 -0.11538 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 H 1S|2S|7 H 1S|2S|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S 1.13253 0.85925 0.96584 0.93536 0.92693 1.11448 1.33341 0.21857 0.38721 0.54625 1.16029 0.82976 0.93557 0.82385 0.80973 1.06432 0.86201 0.03292 0.25412 0.29509 1.17447 0.81423 0.76878 0.44240 0.90222 0.94413 0.74745 -0.01324 0.06056 0.23190 1.17445 0.81422 0.78390 0.45510 0.88686 0.93400 0.76337 0.01672 0.14785 0.21431 1.17447 0.81433 0.75874 0.59102 0.93684 0.93424 0.72634 0.14781 0.18072 0.27985 0.51108 0.24653 0.50625 0.25371 0.51197 0.26350 0.51152 0.27138 0.48464 0.14387 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 O N C C C H H H H H -0.419839 -0.067676 -0.072906 -0.190772 -0.544355 0.242388 0.240040 0.224538 0.217101 0.371484 0.00000 1.70201422e-01 1.62583995e-02 4.33380386e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4326 0.0413 0.0011 0.4346 -22.0807 -28.9407 -32.6055 2.5288 -0.0039 -0.0021 5.7950 -1.0651 -4.7299 2.5288 -0.0039 -0.0021 -24.8224 0.3671 0.0022 3.8265 -11.9379 0.0176 -5.3215 -1.1294 0.0002 -0.0014 -436.1332 -69.1458 -33.1071 23.6665 -0.0493 -6.1390 0.0017 -0.0124 0.0059 -109.0876 -114.3262 -19.0772 -0.0073 -0.0038 -2.0524 0 -246.8974584 3.217E-9 1.284E-4 4.3084166,-0.791857,-3.5165595,1.8801084,-0.0029204,-0.0015775 C01 [X(C3H5N1O1)] 0.1702014 0.0162584 0.0004334 @ -0.000309669 0.000144515 -0.000004903 0.000419777 -0.000029398 0.000010327 0.000163922 -0.000081766 -0.000025221 -0.000219324 -0.000239355 0.000032047 -0.000115589 0.000168773 -0.000003784 -0.000071665 -0.000014296 0.000000871 0.000030161 0.000072640 -0.000006470 0.000047760 -0.000031992 0.000005529 0.000039380 -0.000017453 -0.000000618 0.000015248 0.000028332 -0.000007778 66.0382 AuxInfo=1/0/N:5,3,4,2,1/CRV:1.3,2.3,3.3,4.2/rA:10ON2C3C3C3HHHHH/rB:s1;;s2s3;s3;s3;s4;s5;s5;s1;/rC:;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000145786 EM64L-G09RevD.01 21-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 24 C1[X(C3H5NO)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 66.0382 0 1 AuxInfo=1/0/N:5,3,4,2,1/CRV:1.3,2.3,3.3,4.2/rA:10ON2C3C3C3HHHHH/rB:s1;;s2s3;s3;s3;s4;s5;s5;s1;/rC:;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27104.inp" -scrdir="/scratch/" chk=000145786-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 000145786 1 2 3 4 5 6 7 8 9 10 16 14 12 12 12 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 1 1 1 1 1 0.0000000 0.0000000 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| 0.000410 0.000127 0.001871 0.000944 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -4.877434e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 152.1515977146 60 140 60 19 19 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 10 10 10 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 66.0382 AuxInfo=1/0/N:5,3,4,2,1/CRV:1.3,2.3,3.3,4.2/rA:10ON2C3C3C3HHHHH/rB:s1;;s2s3;s3;s3;s4;s5;s5;s1;/rC:;;;;;;;;;; 0.000000 1.462294 0.000000 3.657103 2.393598 0.000000 2.275804 1.320746 1.458423 0.000000 4.756977 3.655864 1.365147 2.483376 0.000000 4.025019 2.586931 1.097513 2.179085 2.143206 0.000000 2.428110 2.117249 2.220667 1.102319 2.755683 3.157254 0.000000 5.750082 4.541639 2.148868 3.480213 1.094401 2.493790 3.846353 0.000000 4.892535 4.060178 2.154202 2.753853 1.096887 3.126906 2.568933 1.867471 0.000000 0.991926 1.938943 4.321610 3.066193 5.530570 4.477823 3.387968 6.462991 5.777307 0.000000 C3H5NO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 66.0382 AuxInfo=1/0/N:5,3,4,2,1/CRV:1.3,2.3,3.3,4.2/rA:10ON2C3C3C3HHHHH/rB:s1;;s2s3;s3;s3;s4;s5;s5;s1;/rC:;;;;;;;;;; 32.9235952 2.2685606 2.1223244 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= 820 NPrTT= 4215 LenC2= 803 LenP2D= 3194. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 60 RedAO= T EigKep= 3.44D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 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= 60 60 60 60 60 MxSgAt= 10 MxSgA2= 10. 1 Closed 1 0 1 -246.809616471170 -246.795054789743 0.014561681427 -246.867088403283 -0.072033613540 -246.880675493014 -0.013587089731 -246.894757682457 -0.014082189443 -246.897294665504 -0.002536983047 -246.897458684268 -0.000164018763 -246.897463089355 -0.000004405087 -246.897465820004 -0.000002730649 -246.897457914030 0.000007905973 -246.897457919403 -0.000000005372 -246.897457912175 0.000000007228 -246.897457920812 -0.000000008637 -246.897457920834 -0.000000000022 -246.897457920853 -0.000000000019 -246.897457920853 0.000000000000 -246.897457921 16 2.457498217054e+02 -8.815835947236e+02 2.367847173828e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=2587337. IVT= 30190 IEndB= 30190 NGot= 939524096 MDV= 937818542 LenX= 937818542 LenY= 937814501 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= 1830 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= 10. Will process 11 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111 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= 939523932 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=2558553. 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= 1830 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 2.36D-15 3.03D-09 XBig12= 3.59D+02 1.80D+01. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 2.36D-15 3.03D-09 XBig12= 9.10D+01 1.74D+00. 30 vectors produced by pass 2 Test12= 2.36D-15 3.03D-09 XBig12= 5.61D-01 1.49D-01. 30 vectors produced by pass 3 Test12= 2.36D-15 3.03D-09 XBig12= 3.51D-04 3.89D-03. 16 vectors produced by pass 4 Test12= 2.36D-15 3.03D-09 XBig12= 6.19D-08 4.54D-05. 3 vectors produced by pass 5 Test12= 2.36D-15 3.03D-09 XBig12= 1.09D-12 1.78D-07. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 139 with 33 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 49.41 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 93.245 7.726 37.511 -0.001 -0.002 17.486 222.390 34.448 68.739 -0.003 -0.003 23.464 (Enter /mnt/data/applications/G09/g09/l716.exe) PT75.400S 2017-07-21T12:30:51.000+02:00 -18.80532 -14.05758 -9.94238 -9.92374 -9.91168 -0.98574 -0.80296 -0.70636 -0.57544 -0.50451 -0.47474 -0.41830 -0.38312 -0.37372 -0.35719 -0.32773 -0.27899 -0.23680 -0.20914 -0.08289 0.01078 0.01880 0.06716 0.10877 0.12113 0.14488 0.17756 0.21524 0.26373 0.27144 0.28435 0.32889 0.34042 0.36603 0.38682 0.39612 0.43883 0.50112 0.50323 0.53080 0.54069 0.57198 0.62166 0.65179 0.72326 0.83546 0.85609 0.87664 0.96477 1.01522 1.13901 1.17525 1.30186 1.40199 1.55966 22.32121 22.53668 22.66801 31.44357 41.42362 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 O N C C C H H H H H -0.419837 -0.067680 -0.072908 -0.190772 -0.544353 0.242388 0.240042 0.224537 0.217099 0.371484 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 O N C C C -0.048353 -0.067680 0.169480 0.049270 -0.102717 0.00000 1.70435975e-01 1.35553036e-02 4.32597079e-04 9.32450248e+01 7.72583433e+00 3.75111249e+01 -1.08091073e-03 -2.01581962e-03 1.74864035e+01 -12.7740 -0.0014 -0.0009 -0.0006 2.2377 20.5853 175.1381 202.8347 282.6402 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 175.1293 202.8346 282.6394 449.4247 468.8810 500.3641 662.3457 896.9668 930.5661 949.6316 953.4088 1013.9196 1186.7558 1212.4804 1271.8830 1346.4371 1438.6949 1556.9533 1634.3972 3069.6508 3100.2686 3131.5525 3213.4992 3564.3275 3.0219 3.4212 2.9932 1.1176 2.9935 5.3824 1.4151 5.8558 1.3546 1.6079 1.5014 1.1179 1.9084 1.1906 1.3101 1.4621 1.3293 5.1350 4.4123 1.0913 1.0602 1.0936 1.1144 1.0675 0.0546 0.0829 0.1409 0.1330 0.3878 0.7940 0.3658 2.7758 0.6911 0.8543 0.8041 0.6771 1.5836 1.0312 1.2487 1.5617 1.6211 7.3340 6.9444 6.0588 6.0041 6.3190 6.7803 7.9901 1.0550 2.2038 0.8563 181.4163 1.2195 22.5698 8.9124 125.9357 18.9013 63.0779 74.4137 39.7406 16.6208 29.4827 4.3023 45.6715 8.3615 0.0827 9.1993 9.6759 6.1180 6.1156 18.9223 70.2923 8 7 6 6 6 1 1 1 1 1 0.00 0.00 0.10 0.00 0.00 0.07 0.00 0.00 -0.14 0.00 0.00 -0.32 0.00 0.00 0.20 0.00 0.00 -0.11 0.00 0.00 -0.59 0.00 0.00 0.47 0.00 0.00 0.25 0.00 0.00 0.41 0.11 0.19 0.00 -0.08 -0.11 0.00 0.06 -0.12 0.00 0.01 -0.25 0.00 -0.12 0.19 0.00 0.29 -0.12 0.00 0.04 -0.24 0.00 0.04 0.49 0.00 -0.46 0.20 0.00 -0.06 0.38 0.00 0.00 0.00 0.20 0.00 0.00 -0.27 0.00 0.00 0.17 0.00 0.00 -0.11 0.00 0.00 -0.03 0.00 0.00 0.64 0.00 0.00 0.02 0.00 0.00 0.32 0.00 0.00 -0.55 0.00 0.00 -0.19 0.00 0.00 0.05 0.00 0.00 0.07 0.00 0.00 -0.02 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 -0.18 0.00 0.00 -0.04 0.00 0.00 0.07 0.00 0.00 -0.98 0.02 -0.08 0.00 0.12 0.17 0.00 -0.06 -0.20 0.00 0.12 0.10 0.00 -0.21 0.00 0.00 -0.15 -0.20 0.00 0.38 0.12 0.00 -0.03 0.36 0.00 -0.62 0.02 0.00 0.17 -0.25 0.00 0.38 -0.01 0.00 0.12 -0.17 0.00 -0.26 0.14 0.00 -0.11 0.11 0.00 -0.19 -0.05 0.00 -0.43 0.14 0.00 -0.43 0.08 0.00 -0.30 -0.24 0.00 0.00 -0.06 0.00 0.11 0.31 0.00 0.00 0.00 -0.02 0.00 0.00 0.04 0.00 0.00 -0.17 0.00 0.00 0.08 0.00 0.00 0.02 0.00 0.00 0.20 0.00 0.00 0.32 0.00 0.00 0.74 0.00 0.00 -0.51 0.00 0.00 -0.10 0.27 -0.21 0.00 -0.33 0.33 0.00 -0.01 0.02 0.00 -0.06 -0.15 0.00 0.00 0.07 0.00 0.38 0.01 0.00 0.37 -0.11 0.00 -0.20 -0.31 0.00 0.44 0.05 0.00 0.12 -0.02 0.00 0.00 0.00 -0.01 0.00 0.00 0.05 0.00 0.00 0.03 0.00 0.00 -0.13 0.00 0.00 0.10 0.00 0.00 -0.25 0.00 0.00 0.66 0.00 0.00 -0.42 0.00 0.00 -0.53 0.00 0.00 -0.04 0.06 -0.04 0.00 -0.09 0.01 0.00 0.04 -0.02 0.00 -0.09 0.08 0.00 0.13 -0.07 0.00 -0.27 -0.03 0.00 -0.29 0.07 0.00 0.45 0.54 0.00 -0.51 -0.04 0.00 -0.09 0.14 0.00 0.00 0.00 0.01 0.00 0.00 -0.04 0.00 0.00 -0.09 0.00 0.00 0.11 0.00 0.00 0.14 0.00 0.00 0.16 0.00 0.00 -0.59 0.00 0.00 -0.55 0.00 0.00 -0.53 0.00 0.00 0.03 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 0.00 -0.09 0.00 0.00 -0.04 0.00 0.00 0.02 0.00 0.00 0.81 0.00 0.00 0.30 0.00 0.00 -0.32 0.00 0.00 0.37 0.00 0.00 -0.01 -0.01 0.04 0.00 0.00 0.05 0.00 -0.07 0.17 0.00 0.08 -0.19 0.00 0.02 -0.05 0.00 -0.52 0.17 0.00 0.06 -0.20 0.00 0.12 0.15 0.00 -0.30 -0.04 0.00 0.45 -0.49 0.00 -0.01 -0.03 0.00 -0.03 -0.06 0.00 -0.04 0.06 0.00 0.06 0.01 0.00 0.02 0.00 0.00 -0.28 0.06 0.00 0.77 0.04 0.00 0.06 0.07 0.00 -0.04 0.01 0.00 -0.38 0.39 0.00 0.00 0.01 0.00 0.01 -0.01 0.00 -0.02 0.11 0.00 -0.03 0.01 0.00 -0.03 -0.12 0.00 0.85 0.12 0.00 0.22 0.03 0.00 0.05 0.06 0.00 -0.41 -0.11 0.00 0.03 -0.03 0.00 -0.02 -0.05 0.00 0.01 0.07 0.00 0.06 0.07 0.00 0.13 -0.06 0.00 -0.04 -0.03 0.00 -0.05 0.08 0.00 -0.54 -0.09 0.00 -0.20 -0.28 0.00 -0.37 -0.04 0.00 -0.45 0.44 0.00 -0.02 -0.02 0.00 0.06 0.05 0.00 -0.12 0.01 0.00 0.04 -0.06 0.00 -0.03 -0.04 0.00 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