Gaussian 09 GINC-KIMIK2131 CBGUSER 000067515 EM64L-G09RevD.01 1-Jun-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 82.10379999999999 0 1 AuxInfo=1/0/N:3,5,4,2,1/CRV:1.3,2.3,3.3,4.2/rA:8SN2C3C3C3HHH/rB:s1;;s1s3;s2s3;s3;s4;s5;/rC:;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11503.inp" -scrdir="/scratch/" chk=000067515.chk nprocshared=8 mem=31GB #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 000067515 1 2 3 4 5 6 7 8 32 14 12 12 12 1 1 1 31.9720718 14.0030740 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 0 2 0 0 0 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 1 1 2 3 3 3 4 5 2 4 5 4 5 6 7 8 1.6621 1.7129 1.331 1.3781 1.4242 1.0816 1.0806 1.0815 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 1 1 3 2 2 3 1 2 3 3 3 4 4 4 5 5 5 4 5 5 6 6 3 7 7 3 8 8 96.0513 108.039 110.0947 124.3711 125.5343 108.574 122.3894 129.0366 117.2411 117.1932 125.5656 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 D12 D13 4 2 2 1 1 5 5 6 6 4 4 6 6 1 1 1 2 2 3 3 3 3 3 3 3 3 2 4 4 5 5 4 4 4 4 5 5 5 5 5 3 7 3 8 1 7 1 7 2 8 2 8 0.0 0.0 180.0 0.0 179.994 0.0 180.0 180.0 0.0 0.0 -179.9935 180.0 0.0065 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|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 42 100 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= 820 NPrTT= 4029 LenC2= 813 LenP2D= 3149. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 64 RedAO= T EigKep= 3.78D-03 NBF= 64 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 64 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 42 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01883 0.01944 0.02060 0.02187 0.02241 0.10673 0.15994 0.16090 0.16775 0.23018 0.26398 0.33665 0.35856 0.35918 0.36164 0.48350 0.51801 0.62385 RFO step: Lambda=-8.41788074D-06. 1 2 3 0.00137501 0.00000151 0.00000000 0.00000184 0.00000111 0.00000111 R1 R2 R3 R4 R5 R6 R7 R8 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 3.43150 3.38381 2.54925 2.61877 2.72855 2.06184 2.05791 2.06762 1.61266 1.86881 1.94807 2.17024 2.16487 1.92459 2.10836 2.25023 2.07065 2.03386 2.17868 0.00001 -0.00001 3.14159 -0.00001 3.14159 0.00000 3.14159 -3.14159 0.00000 0.00001 3.14159 -3.14159 -0.00001 0.00037 -0.00170 0.00001 0.00042 0.00035 0.00001 0.00005 0.00002 0.00033 -0.00040 -0.00042 0.00016 0.00025 0.00034 -0.00011 -0.00024 0.00014 0.00003 -0.00016 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00567 -0.00275 -0.00167 -0.00033 -0.00056 -0.00038 -0.00016 0.00006 -0.00069 -0.00138 -0.00023 0.00067 -0.00044 0.00121 -0.00233 0.00112 0.00109 -0.00037 -0.00072 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00096 -0.00437 0.00083 0.00089 0.00092 0.00023 0.00016 0.00002 0.00080 -0.00089 -0.00208 0.00058 0.00150 0.00156 0.00047 -0.00203 0.00061 0.00038 -0.00099 -0.00004 0.00003 0.00002 0.00004 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00001 -0.00002 0.00001 0.00470 -0.00712 -0.00084 0.00057 0.00036 -0.00016 0.00000 0.00008 0.00011 -0.00227 -0.00231 0.00124 0.00106 0.00278 -0.00187 -0.00091 0.00170 0.00002 -0.00171 -0.00003 0.00003 0.00001 0.00003 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 3.43620 3.37669 2.54841 2.61933 2.72891 2.06168 2.05791 2.06770 1.61277 1.86654 1.94577 2.17148 2.16593 1.92737 2.10649 2.24933 2.07234 2.03388 2.17697 -0.00002 0.00002 -3.14158 0.00002 -3.14158 -0.00001 -3.14159 3.14158 0.00000 -0.00001 -3.14159 3.14158 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001696 0.000357 0.005307 0.001375 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.208365e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 1 1 2 3 3 3 4 5 2 4 5 4 5 6 7 8 1.8159 1.7906 1.349 1.3858 1.4439 1.0911 1.089 1.0941 -DE/DX = 0.0004|-DE/DX = -0.0017|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 2 1 4 4 5 1 1 3 2 2 3 1 2 3 3 3 4 4 4 5 5 5 4 5 5 6 6 3 7 7 3 8 8 92.3986 107.0748 111.6164 124.3456 124.038 110.2709 120.8002 128.9289 118.6393 116.5316 124.8291 -DE/DX = 0.0003|-DE/DX = -0.0004|-DE/DX = -0.0004|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 4 2 2 1 1 5 5 6 6 4 4 6 1 1 1 2 2 3 3 3 3 3 3 3 2 4 4 5 5 4 4 4 4 5 5 5 5 3 7 3 8 1 7 1 7 2 8 2 0.0006 -0.0004 -180.0003 -0.0006 -180.0002 0.0002 -180.0 180.0003 0.0001 0.0003 -180.0002 180.0002 -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|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 82.10379999999999 AuxInfo=1/0/N:3,5,4,2,1/CRV:1.3,2.3,3.3,4.2/rA:8SN2C3C3C3HHH/rB:s1;;s1s3;s2s3;s3;s4;s5;/rC:;;;;;;;; 0.000000 1.662125 0.000000 2.517312 2.352733 0.000000 1.712892 2.509367 1.378075 0.000000 2.429904 1.331023 1.424194 2.296963 0.000000 3.571382 3.368182 1.081559 2.179851 2.233511 0.000000 2.466681 3.559015 2.223148 1.080554 3.351195 2.669754 0.000000 3.455348 2.063272 2.233804 3.333238 1.081543 2.681849 4.355224 0.000000 8.1602895 5.8196524 3.3970133 -7.74920 -5.77147 -5.76491 -5.76056 -0.92343 -0.73912 -0.70434 -0.54457 -0.52871 -0.47838 -0.39324 -0.38238 -0.38199 -0.32496 -0.25497 -0.24798 -0.24710 -0.07005 0.00129 0.00591 0.05899 0.11878 0.12998 0.13746 0.19439 0.24323 0.26994 0.28797 0.31707 0.32855 0.36762 0.36840 0.37368 0.38643 0.45554 0.47135 0.50941 0.52049 0.55959 0.57190 0.61587 0.64870 0.70688 0.73154 0.84514 0.87530 1.09464 1.13123 1.25525 1.36344 5.04807 5.09466 5.15846 7.26687 22.32210 22.50784 22.66184 31.45000 191.50432 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 61 62 63 64 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|V|V|V|V|V|V|V|V|V -88.14423 -14.02393 -9.94314 -9.94177 -9.92535 -7.74920 -5.77147 -5.76491 -5.76056 -0.92343 -0.73912 -0.70434 -0.54457 -0.52871 -0.47838 -0.39324 -0.38238 -0.38199 -0.32496 -0.25497 -0.24798 -0.24710 -0.07005 0.00129 0.00591 0.05899 0.11878 0.12998 0.13746 0.19439 0.24323 0.26994 0.28797 0.31707 0.32855 0.36762 0.36840 0.37368 0.38643 0.45554 0.47135 0.50941 0.52049 0.55959 0.57190 0.61587 0.64870 0.70688 0.73154 0.84514 0.87530 1.09464 1.13123 1.25525 1.36344 5.04807 5.09466 5.15846 7.26687 22.32210 22.50784 22.66184 31.45000 191.50432 0.39616 0.00000 0.00000 0.00000 0.00000 -0.11459 0.00032 0.00200 0.00000 0.01578 0.01072 0.02066 -0.00845 0.01232 -0.00620 -0.00595 0.00001 -0.00168 -0.01102 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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 0.74110 1.22727 0.97798 1.00757 1.11983 0.78416 1.79352 1.79719 1.80582 0.21070 0.20984 0.20911 0.65074 0.70165 0.80255 0.29686 0.36109 0.79179 1.16002 0.83004 0.90586 0.87986 1.12274 0.85482 0.89130 0.32675 0.04819 0.34986 1.17438 0.81426 0.76183 0.43187 0.93857 0.89893 0.79862 0.11595 0.00194 0.24219 1.17436 0.81418 0.76800 0.60140 0.89406 0.94969 0.80636 0.11293 0.12571 0.29992 1.17441 0.81425 0.77687 0.43939 0.86902 0.94878 0.78814 0.11298 0.10047 0.21433 0.51213 0.22334 0.50725 0.20641 0.51534 0.21352 -2.8469 -0.1291 0.0001 2.8498 -37.4994 -31.8046 -38.3318 -0.0061 0.0000 0.0002 -1.6208 4.0740 -2.4532 -0.0061 0.0000 0.0002 -23.8080 27.7199 -0.0002 -7.0102 4.6347 -0.0001 -1.4438 7.5556 0.0006 0.0001 -223.7376 -238.4244 -43.6163 7.0357 -0.0001 24.0020 0.0009 -0.0001 -0.0004 -72.5381 -48.3331 -54.0142 -0.0001 0.0003 4.2862 0 0 0 0 0 0 0 0 82.10379999999999 AuxInfo=1/0/N:3,5,4,2,1/CRV:1.3,2.3,3.3,4.2/rA:8SN2C3C3C3HHH/rB:s1;;s1s3;s2s3;s3;s4;s5;/rC:;;;;;;;; 0.000000 1.815870 0.000000 2.616531 2.402451 0.000000 1.790637 2.603062 1.385791 0.000000 2.560414 1.349006 1.443886 2.340826 0.000000 3.678713 3.414167 1.091078 2.194759 2.244747 0.000000 2.527704 3.665757 2.236712 1.089001 3.400624 2.686176 0.000000 3.604317 2.082206 2.255326 3.381327 1.094137 2.679511 4.404500 0.000000 7.6872995 5.2946816 3.1352536 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= 64 64 64 64 64 MxSgAt= 8 MxSgA2= 8. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 8 8 8 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 8 8 8 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 8 8 8 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 8 8 8 1.00e+00 60 F 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= 4029 LenC2= 809 LenP2D= 3118. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 64 RedAO= T EigKep= 3.96D-03 NBF= 64 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 64 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= 64 64 64 64 64 MxSgAt= 8 MxSgA2= 8. 1 Closed 1 0 1 -568.411477095195 -568.418365779893 -0.006888684697 -568.561550531319 -0.143184751426 -568.559064847393 0.002485683925 -568.573359911576 -0.014295064183 -568.573696980208 -0.000337068632 -568.573769712145 -0.000072731937 -568.573772786839 -0.000003074694 -568.573773008970 -0.000000222131 -568.573738437985 0.000034570985 -568.573738466459 -0.000000028474 -568.573738430988 0.000000035471 -568.573738474937 -0.000000043949 -568.573738476433 -0.000000001496 -568.573738476498 -0.000000000065 -568.573738476508 -0.000000000010 -568.573738476510 -0.000000000003 -568.573738477 17 5.672504153654e+02 -1.754859390354e+03 4.129926882897e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=3081816. IVT= 31750 IEndB= 31750 NGot= 4160749568 MDV= 4158553579 LenX= 4158553579 LenY= 4158549042 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= 2080 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.12005696e+00 -5.07819345e-02 3.58780659e-05 1 2 3 4 5 6 7 8 16 7 6 6 6 1 1 1 0.020544602 -0.079830624 -0.000001619 0.030781573 0.038929903 0.000000635 -0.010501280 0.006327555 -0.000000512 -0.027330316 -0.000189609 -0.000000513 -0.006153426 0.026469055 0.000005871 -0.003942625 0.004030754 0.000000264 -0.003617020 -0.003227704 -0.000000132 0.000218491 0.007490671 -0.000003994 0.079830624 0.021413853 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -568.585775530633 -568.585775823322 -0.000000292689 -568.585743583112 0.000032240210 -568.585823230263 -0.000079647151 -568.585823924782 -0.000000694519 -568.585823927196 -0.000000002414 -568.585823929520 -0.000000002324 -568.585823929557 -0.000000000038 -568.585823929596 -0.000000000038 -568.585823929601 -0.000000000005 -568.585823930 10 5.667194000924e+02 -1.739145767619e+03 4.055532296409e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=3081816. IVT= 31750 IEndB= 31750 NGot= 4160749568 MDV= 4158553579 LenX= 4158553579 LenY= 4158549042 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= 2080 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 61 62 63 64 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 V V V V V V V V V -88.141191 -14.036332 -9.952650 -9.951471 -9.932147 -7.741420 -5.764053 -5.758674 -5.752736 -0.879841 -0.730744 -0.689690 -0.544393 -0.520471 -0.468858 -0.389069 -0.378571 -0.362374 -0.326889 -0.254197 -0.250384 -0.241831 -0.082400 -0.044299 0.001899 0.028219 0.112103 0.123085 0.130426 0.188626 0.235267 0.271009 0.273784 0.318236 0.328069 0.362747 0.367731 0.371325 0.392844 0.448814 0.468322 0.494881 0.519226 0.562379 0.562661 0.602551 0.638996 0.711790 0.734833 0.850096 0.871549 1.076554 1.121400 1.242671 1.352516 5.056686 5.091117 5.134363 7.261941 22.311803 22.498149 22.644278 31.433841 191.489995 121.096207 22.048158 15.955499 15.955721 15.956247 18.393577 17.455792 17.461476 17.472066 1.866863 1.932254 2.067824 1.774033 1.545985 1.186981 1.456087 1.515636 1.210464 1.986417 1.495783 1.958658 1.567972 1.804658 2.341253 1.575694 2.257824 1.193924 1.331315 1.194283 1.263424 1.102579 1.315267 1.592289 1.342616 1.288212 1.486897 1.538856 2.162238 2.004003 2.431082 2.552582 2.734720 2.374208 2.008221 2.360189 2.990565 2.185868 2.376632 2.765841 2.819021 2.978918 2.824764 2.825997 3.075941 3.366844 13.834651 13.887520 13.867216 29.680968 57.407323 57.400028 57.389045 80.069953 495.075967 5.667194000924D+02 PT173.800S Thu Jun 1 21:13:22 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 S N C C C H H H 0.511214 -0.369432 -0.178542 -0.546615 -0.238638 0.264530 0.286340 0.271142 0.00000 -7.74142 -5.76405 -5.75867 -5.75274 -0.87984 -0.73074 -0.68969 -0.54439 -0.52047 -0.46886 -0.38907 -0.37857 -0.36237 -0.32689 -0.25420 -0.25038 -0.24183 -0.08240 -0.04430 0.00190 0.02822 0.11210 0.12308 0.13043 0.18863 0.23527 0.27101 0.27378 0.31824 0.32807 0.36275 0.36773 0.37132 0.39284 0.44881 0.46832 0.49488 0.51923 0.56238 0.56266 0.60255 0.63900 0.71179 0.73483 0.85010 0.87155 1.07655 1.12140 1.24267 1.35252 5.05669 5.09112 5.13436 7.26194 22.31180 22.49815 22.64428 31.43384 191.48999 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 61 62 63 64 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|V|V|V|V|V|V|V|V|V -88.14119 -14.03633 -9.95265 -9.95147 -9.93215 -7.74142 -5.76405 -5.75867 -5.75274 -0.87984 -0.73074 -0.68969 -0.54439 -0.52047 -0.46886 -0.38907 -0.37857 -0.36237 -0.32689 -0.25420 -0.25038 -0.24183 -0.08240 -0.04430 0.00190 0.02822 0.11210 0.12308 0.13043 0.18863 0.23527 0.27101 0.27378 0.31824 0.32807 0.36275 0.36773 0.37132 0.39284 0.44881 0.46832 0.49488 0.51923 0.56238 0.56266 0.60255 0.63900 0.71179 0.73483 0.85010 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0.00170 0.00154 -0.00069 0.00000 0.01404 0.00133 -0.02017 -0.04533 0.02923 -0.02843 -0.15785 -0.00963 0.00000 -0.04723 0.00001 -0.10173 0.00000 0.00000 -0.17444 -0.00001 -0.22963 0.61248 -0.85722 -0.40980 -0.49187 1.24599 -0.00005 1.06692 -0.00005 1.89297 0.01624 -0.00001 -0.13388 2.08260 1.39016 -0.66984 0.49961 -0.00004 1.43628 -0.00259 -2.27954 -1.54075 0.22934 -0.04490 0.22998 0.43349 1.21118 2.87677 3.31530 -0.92487 0.00000 0.09784 -0.13464 -0.14532 -0.06220 0.04234 -0.02640 0.03714 -0.03049 -0.00004 -0.00036 -0.00014 -0.00046 -0.00044 -0.00049 -0.00012 -0.00009 0.00000 0.03687 -0.03197 -0.06225 0.05717 0.17601 -0.08285 0.08255 0.19051 0.00000 0.08406 0.00000 -0.07314 0.00000 0.00000 0.08532 0.00000 0.03851 0.09911 -0.03044 -0.03371 0.04010 -0.10423 0.00000 0.00426 0.00000 0.14530 0.13412 -0.00001 -0.08687 -0.00455 -0.17143 -0.10334 -0.01708 0.00000 -0.13857 0.00025 0.03595 -0.00177 -0.04337 -0.02198 0.10457 -0.15522 -1.00304 0.72568 0.20818 0.87177 0.00000 0.00924 0.02004 0.04308 0.03173 0.01756 0.00305 0.02167 0.00777 0.00024 0.00232 0.00107 0.00218 0.00161 0.00346 0.00124 0.00161 0.00000 -0.02653 0.02615 -0.01959 0.01669 0.06591 -0.02630 0.07657 0.12248 0.00000 0.07985 0.00001 -0.09985 0.00000 0.00000 0.18146 0.00001 0.17615 0.53973 -0.66228 -0.61098 0.27322 -1.48333 -0.00001 0.07174 -0.00005 1.92152 -0.04544 -0.00002 -0.68349 -1.94848 -0.85695 -0.62641 -0.96738 0.00006 -2.76470 0.00497 -0.12352 1.08035 -1.34249 -0.17273 -0.16413 0.49224 2.34400 -2.22376 -1.18054 -2.95289 0.00000 -0.14916 -0.17860 -0.27155 -0.12472 -0.05792 0.00500 -0.14280 -0.05107 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 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 59 60 61 62 63 64 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 0.74115 1.22719 0.97922 1.00703 1.12059 0.83023 1.79161 1.79453 1.80664 0.21137 0.21091 0.20959 0.61905 0.65696 0.80352 0.33169 0.43738 0.84382 1.16032 0.82981 0.92335 0.91002 1.08283 0.79200 0.87510 0.31259 0.09427 0.34468 1.17442 0.81427 0.76284 0.43813 0.92607 0.89246 0.79605 0.10719 -0.00597 0.24576 1.17448 0.81419 0.76457 0.62580 0.86608 0.93601 0.78496 0.12307 0.11872 0.29647 1.17448 0.81424 0.77991 0.45198 0.86623 0.93863 0.76997 0.09378 0.08469 0.22345 0.50833 0.23469 0.50470 0.21746 0.50841 0.22606 Mulliken charges: 1 1 2 3 4 5 6 7 8 S N C C C H H H 0.377536 -0.324967 -0.151208 -0.504344 -0.197364 0.256972 0.277845 0.265530 0.00000 -1.16668937e+00 4.69922123e-02 1.99209057e-07 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.9654 0.1194 0.0000 2.9678 -37.3500 -31.4180 -38.9144 0.0217 0.0000 0.0001 -1.4559 4.4761 -3.0203 0.0217 0.0000 0.0001 -25.8490 31.7223 -0.0010 -7.7110 5.2031 -0.0004 -2.2923 9.0027 -0.0002 -0.0001 -233.5293 -260.5153 -44.8222 9.0105 -0.0005 26.0071 -0.0007 -0.0004 -0.0015 -77.8107 -50.5294 -58.9233 -0.0003 0.0001 5.2406 0 -568.5858239 7.209E-9 6.85E-4 -1.0824007,3.3278971,-2.2454964,0.0161168,-0.0000072,0.000085 C01 [X(C3H3N1S1)] -1.1666894 0.0469922 0.0000002 @ -0.001968258 0.000177965 -0.000000832 0.000452004 0.000418329 0.000001108 -0.000894239 0.000604003 0.000000323 0.002172956 -0.000863643 0.000000438 0.000432038 -0.000373232 -0.000001002 -0.000027154 -0.000016742 -0.000000113 -0.000095815 0.000023407 0.000000051 -0.000071532 0.000029913 0.000000027 82.10379999999999 AuxInfo=1/0/N:3,5,4,2,1/CRV:1.3,2.3,3.3,4.2/rA:8SN2C3C3C3HHH/rB:s1;;s1s3;s2s3;s3;s4;s5;/rC:;;;;;;;; Gaussian 09 GINC-KIMIK2131 CBGUSER 000067515 EM64L-G09RevD.01 1-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 18 C1[X(C3H3NS)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 82.10379999999999 0 1 AuxInfo=1/0/N:3,5,4,2,1/CRV:1.3,2.3,3.3,4.2/rA:8SN2C3C3C3HHH/rB:s1;;s1s3;s2s3;s3;s4;s5;/rC:;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12083.inp" -scrdir="/scratch/" chk=000067515-Freq.chk nprocshared=8 mem=31GB #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 000067515 1 2 3 4 5 6 7 8 32 14 12 12 12 1 1 1 31.9720718 14.0030740 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 0 2 0 0 0 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| 0.002158 0.000675 0.006224 0.001916 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.277548e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 198.2873086173 64 144 64 22 22 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 82.10379999999999 AuxInfo=1/0/N:3,5,4,2,1/CRV:1.3,2.3,3.3,4.2/rA:8SN2C3C3C3HHH/rB:s1;;s1s3;s2s3;s3;s4;s5;/rC:;;;;;;;; 0.000000 1.815871 0.000000 2.616531 2.402451 0.000000 1.790636 2.603062 1.385792 0.000000 2.560414 1.349005 1.443886 2.340826 0.000000 3.678713 3.414167 1.091078 2.194759 2.244747 0.000000 2.527704 3.665757 2.236712 1.089001 3.400624 2.686176 0.000000 3.604317 2.082206 2.255325 3.381326 1.094136 2.679510 4.404500 0.000000 C3H3NS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 82.10379999999999 AuxInfo=1/0/N:3,5,4,2,1/CRV:1.3,2.3,3.3,4.2/rA:8SN2C3C3C3HHH/rB:s1;;s1s3;s2s3;s3;s4;s5;/rC:;;;;;;;; 7.6872980 5.2946817 3.1352534 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= 4029 LenC2= 809 LenP2D= 3118. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 64 RedAO= T EigKep= 3.96D-03 NBF= 64 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 64 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= 64 64 64 64 64 MxSgAt= 8 MxSgA2= 8. 1 Closed 1 0 1 -568.433020728940 -568.410701040573 0.022319688368 -568.573023184459 -0.162322143886 -568.564794986923 0.008228197536 -568.583199683475 -0.018404696552 -568.585543825173 -0.002344141698 -568.585788200080 -0.000244374907 -568.585794504547 -0.000006304467 -568.585795397512 -0.000000892965 -568.585851078017 -0.000055680504 -568.585851115697 -0.000000037680 -568.585851026434 0.000000089263 -568.585851126096 -0.000000099662 -568.585851127283 -0.000000001187 -568.585851127302 -0.000000000018 -568.585851127316 -0.000000000014 -568.585851127315 0.000000000001 -568.585851127 17 5.667193826277e+02 -1.739145723643e+03 4.055531812711e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=3081920. IVT= 31854 IEndB= 31854 NGot= 4160749568 MDV= 4158553475 LenX= 4158553475 LenY= 4158548938 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= 2080 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= 4160749420 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=3050976. 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= 2080 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= 3.42D-15 3.70D-09 XBig12= 1.62D+02 8.32D+00. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 3.42D-15 3.70D-09 XBig12= 9.15D+01 2.50D+00. 24 vectors produced by pass 2 Test12= 3.42D-15 3.70D-09 XBig12= 5.52D-01 1.23D-01. 24 vectors produced by pass 3 Test12= 3.42D-15 3.70D-09 XBig12= 6.73D-04 5.02D-03. 19 vectors produced by pass 4 Test12= 3.42D-15 3.70D-09 XBig12= 1.61D-07 7.16D-05. 4 vectors produced by pass 5 Test12= 3.42D-15 3.70D-09 XBig12= 1.02D-11 6.04D-07. 2 vectors produced by pass 6 Test12= 3.42D-15 3.70D-09 XBig12= 1.02D-15 8.54D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 121 with 27 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 47.57 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 64.466 -1.968 57.362 0.001 0.000 20.894 154.289 -7.019 136.629 0.001 -0.001 29.065 (Enter /mnt/data/applications/G09/g09/l716.exe) PT60.800S Thu Jun 1 21:13:41 2017 -88.14119 -14.03633 -9.95266 -9.95147 -9.93215 -7.74142 -5.76405 -5.75868 -5.75274 -0.87984 -0.73074 -0.68969 -0.54439 -0.52047 -0.46886 -0.38907 -0.37857 -0.36237 -0.32689 -0.25420 -0.25038 -0.24183 -0.08240 -0.04430 0.00190 0.02822 0.11210 0.12309 0.13042 0.18863 0.23526 0.27104 0.27377 0.31823 0.32809 0.36275 0.36772 0.37133 0.39286 0.44882 0.46832 0.49490 0.51922 0.56234 0.56267 0.60256 0.63903 0.71176 0.73485 0.85009 0.87155 1.07657 1.12140 1.24267 1.35252 5.05670 5.09114 5.13438 7.26196 22.31180 22.49814 22.64427 31.43384 191.49000 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 S N C C C H H H 0.377553 -0.324993 -0.151205 -0.504387 -0.197329 0.256975 0.277853 0.265533 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 S N C C C 0.377553 -0.324993 0.105771 -0.226534 0.068203 0.00000 5.48100448e-01 1.03102180e+00 3.15704793e-07 6.44664202e+01 -1.96760988e+00 5.73616940e+01 5.07103249e-04 -4.16605823e-04 2.08936259e+01 -5.4231 -0.0013 0.0031 0.0033 21.0216 22.8240 437.1863 548.5523 579.3892 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 437.1798 548.5514 579.3879 630.6298 732.6718 746.6985 842.5211 844.9235 905.8212 1032.0843 1072.8138 1211.3737 1292.0005 1396.5872 1489.2909 3167.3141 3199.1444 3236.3273 5.7225 12.9095 2.9443 10.2826 1.1759 5.8846 1.2544 5.0724 1.4002 1.9435 1.1034 1.3630 2.1473 5.2572 4.8387 1.0919 1.0937 1.1028 0.6444 2.2887 0.5823 2.4094 0.3719 1.9331 0.5246 2.1335 0.6769 1.2197 0.7482 1.1784 2.1119 6.0414 6.3232 6.4538 6.5948 6.8054 5.1257 3.1981 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