Gaussian 09 GINC-KIMIK2077 CBGUSER 000191105 EM64L-G09RevD.01 23-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 52.034800000000004 0 1 AuxInfo=1/0/N:4,3,2,1/CRV:1.3,2.3,3.2,4.2/rA:6N2N2C3C3HH/rB:;s1s2;s1s3;s4;s2;/rC:;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18602.inp" -scrdir="/scratch/" chk=000191105.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000191105 1 2 3 4 5 6 14 14 12 12 1 1 14.0030740 14.0030740 12.0000000 12.0000000 1.0078250 1.0078250 2 2 0 0 1 1 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 1 1 2 2 3 4 3 4 3 6 4 5 1.4782 1.3115 1.2566 1.0209 1.4459 1.0623 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 3 1 2 1 3 2 3 3 4 4 6 2 4 5 5 119.466 153.1441 153.5718 147.6133 147.7677 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 6 6 2 5 2 2 3 3 3 3 4 4 1 4 5 1 0.0221 179.948 0.0099 -179.9681 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 25 100 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 6 6 6 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= 406 NPrTT= 2170 LenC2= 405 LenP2D= 1786. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 44 RedAO= T EigKep= 6.45D-03 NBF= 44 NBsUse= 44 1.00D-06 EigRej= -1.00D+00 NBFU= 44 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01482 0.03036 0.03588 0.10199 0.15335 0.22529 0.25918 0.38550 0.40332 0.45122 0.58892 0.84181 RFO step: Lambda=-1.38899139D-05 EMin= 1.48158004D-02 1 2 3 0.00243490 0.00000431 0.00000000 0.00000444 0.00000120 0.00000120 R1 R2 R3 R4 R5 R6 A1 A2 A3 A4 A5 D1 D2 D3 D4 2.94171 2.55666 2.41778 1.96485 2.67193 2.06487 2.00722 2.63906 2.70293 2.38871 2.70009 -0.00003 -3.14149 0.00017 3.14135 0.00103 -0.00135 -0.00195 -0.00064 0.00010 -0.00039 0.00045 0.00021 0.00057 -0.00039 -0.00039 0.00000 0.00000 0.00000 0.00000 0.00488 -0.00092 -0.00004 0.00023 0.00154 -0.00096 0.00273 -0.00015 0.00180 -0.00497 0.00291 -0.00006 -0.00002 -0.00005 0.00002 0.00247 -0.00186 -0.00289 -0.00178 -0.00129 -0.00020 0.00154 -0.00005 0.00113 0.00042 -0.00238 0.00000 0.00002 -0.00008 0.00007 0.00735 -0.00278 -0.00293 -0.00155 0.00025 -0.00116 0.00427 -0.00019 0.00293 -0.00455 0.00053 -0.00005 0.00000 -0.00013 0.00010 2.94905 2.55389 2.41484 1.96329 2.67219 2.06371 2.01149 2.63887 2.70586 2.38416 2.70062 -0.00009 -3.14149 0.00004 3.14144 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001953 0.000737 0.006159 0.002435 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.177298e-05 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 1 1 2 2 3 4 3 4 3 6 4 5 1.5567 1.3529 1.2794 1.0398 1.4139 1.0927 -DE/DX = 0.001|-DE/DX = -0.0014|-DE/DX = -0.002|-DE/DX = -0.0006|-DE/DX = 0.0001|-DE/DX = -0.0004 A1 A2 A3 A4 A5 3 1 2 1 3 2 3 3 4 4 6 2 4 5 5 115.0053 151.2069 154.8665 136.8632 154.7036 -DE/DX = 0.0005|-DE/DX = 0.0002|-DE/DX = 0.0006|-DE/DX = -0.0004|-DE/DX = -0.0004 D1 D2 D3 6 6 2 2 2 3 3 3 4 1 4 5 -0.002 -179.9942 0.0095 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 52.034800000000004 AuxInfo=1/0/N:4,3,2,1/CRV:1.3,2.3,3.2,4.2/rA:6N2N2C3C3HH/rB:;s1s2;s1s3;s4;s2;/rC:;;;;;; 0.000000 2.660573 0.000000 1.478192 1.256646 0.000000 1.311524 2.631346 1.445900 0.000000 2.280668 3.469785 2.411946 1.062262 0.000000 3.085500 1.020851 1.970630 3.416512 4.353808 0.000000 35.3225303 7.4088736 6.1243054 -0.83874 -0.57718 -0.54369 -0.46395 -0.41210 -0.40726 -0.29356 -0.26913 -0.20249 -0.10863 -0.01749 0.05734 0.06830 0.09002 0.11885 0.23190 0.23666 0.24666 0.30673 0.32588 0.32873 0.40113 0.43558 0.46245 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0.00010 -0.11467 -0.00526 0.10165 0.27742 0.11151 1.29424 0.73366 0.30667 0.04350 -0.00539 0.01956 0.00364 0.00088 0.00024 0.00205 0.00005 0.00943 0.00010 0.07796 -0.02105 -0.00564 0.00010 -0.10565 -0.00626 0.00004 -0.17423 0.00009 -0.00013 -0.36303 -0.47879 0.30309 -0.21206 -1.31089 2.44950 0.00088 -0.96295 -0.00016 0.17061 1.48678 0.78651 -0.19808 -0.00149 2.25828 -0.00189 0.72592 0.79309 -0.50583 -0.18003 0.04274 -3.21152 -1.93549 -0.93700 -0.08468 0.05413 -0.06450 -0.02263 0.00005 0.00007 0.00006 -0.00007 0.00838 0.11551 -0.02834 -0.19410 0.19174 0.00000 -0.00631 -0.00155 0.00001 0.11929 0.00002 -0.00008 0.03002 -0.15326 -0.10171 0.04170 0.05544 0.00996 0.00002 -0.08792 -0.00018 0.10051 -0.05217 0.09690 -0.06957 -0.00001 0.00798 -0.00005 -0.20229 0.03623 -0.11507 -0.22458 -1.22878 0.26121 0.06711 -0.73804 0.00088 0.00489 -0.00568 -0.01099 0.00042 0.00075 0.00015 0.00147 -0.00866 -0.00335 -0.03282 -0.12117 0.14134 0.00006 -0.05245 0.01765 0.00001 0.19442 0.00004 -0.00034 0.50642 -1.09253 -0.98833 -0.48266 -0.66563 -1.19761 -0.00133 -0.70014 -0.00163 0.83237 -0.32316 0.57335 -0.41751 -0.00029 0.28218 -0.00035 -0.51103 -1.57711 -1.33465 0.17958 1.81136 0.18496 -0.38326 0.75858 -0.04773 -0.04474 -0.03822 -0.00162 1 N 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 H 1S 2S 6 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 1 N 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 H 1S|2S|6 H 1S|2S 1.16038 0.82965 0.94599 0.83637 0.96794 1.02974 0.73654 0.17119 0.13424 0.23974 1.15972 0.83050 0.89067 0.70931 0.95913 1.08542 0.91139 0.14263 0.22880 0.32641 1.17437 0.81441 0.77760 0.30013 0.87921 0.91848 0.76993 0.06228 0.16519 0.19620 1.17449 0.81406 0.80182 0.53439 0.93719 0.94247 0.67700 0.10200 0.05064 0.14341 0.50906 0.21619 0.50138 0.24235 1.0681 -0.6753 0.0916 1.2670 -23.9626 -21.8965 -22.7674 -7.9927 -0.0319 -0.5689 -1.0871 0.9790 0.1081 -7.9927 -0.0319 -0.5689 11.7862 6.1109 5.2733 5.5041 8.4466 1.7007 4.2028 3.8992 1.8842 0.8531 -194.6367 -57.8153 -23.3846 -24.5957 -6.4155 -7.8623 -0.7642 -7.7896 -0.3133 -40.4944 -38.2327 -14.7863 -2.4341 -2.1674 0.2470 0 0 0 0 0 0 52.034800000000004 AuxInfo=1/0/N:4,3,2,1/CRV:1.3,2.3,3.2,4.2/rA:6N2N2C3C3HH/rB:;s1s2;s1s3;s4;s2;/rC:;;;;;; 0.000000 2.747921 0.000000 1.556684 1.279432 0.000000 1.352929 2.628997 1.413926 0.000000 2.276378 3.560948 2.446791 1.092681 0.000000 3.089166 1.039753 1.960273 3.372580 4.397981 0.000000 33.5860456 7.1856397 5.9192359 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= 44 44 44 44 44 MxSgAt= 6 MxSgA2= 6. 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 6 6 6 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 6 6 6 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 6 6 6 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= 406 NPrTT= 2170 LenC2= 405 LenP2D= 1782. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 44 RedAO= T EigKep= 6.44D-03 NBF= 44 NBsUse= 44 1.00D-06 EigRej= -1.00D+00 NBFU= 44 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= 44 44 44 44 44 MxSgAt= 6 MxSgA2= 6. 1 Closed 1 0 1 -186.457177686010 -186.379126556212 0.078051129798 -186.485655536054 -0.106528979842 -186.352589494302 0.133066041752 -186.522619914970 -0.170030420669 -186.530147570494 -0.007527655524 -186.531070999506 -0.000923429011 -186.531113342933 -0.000042343427 -186.531114823246 -0.000001480314 -186.531115256425 -0.000000433179 -186.531137466522 -0.000022210097 -186.531137466959 -0.000000000437 -186.531137467663 -0.000000000705 -186.531137468984 -0.000000001321 -186.531137469187 -0.000000000203 -186.531137469196 -0.000000000009 -186.531137469198 -0.000000000002 -186.531137469 17 1.859510283046e+02 -6.260065890903e+02 1.580002148251e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1380369. IVT= 24898 IEndB= 24898 NGot= 402653184 MDV= 402137742 LenX= 402137742 LenY= 402135365 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= 990 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.20240255e-01 -2.65671546e-01 3.60571652e-02 1 2 3 4 5 6 7 7 6 6 1 1 0.029633608 0.054885479 0.001339583 -0.023740820 -0.012663885 -0.001577022 0.022622319 -0.019978963 0.002041012 -0.047883012 -0.024030910 -0.003213946 0.022183649 -0.010866811 0.001838482 -0.002815744 0.012655090 -0.000428109 0.054885479 0.022603324 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -186.538994608239 -186.539017453455 -0.000022845216 -186.538998759251 0.000018694204 -186.539025357635 -0.000026598384 -186.539027743742 -0.000002386107 -186.539027779456 -0.000000035714 -186.539027802391 -0.000000022935 -186.539027802482 -0.000000000091 -186.539027802503 -0.000000000021 -186.539027802504 -0.000000000001 -186.539027803 10 1.857252518710e+02 -6.223494319193e+02 1.563312002226e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1380369. IVT= 24898 IEndB= 24898 NGot= 402653184 MDV= 402137742 LenX= 402137742 LenY= 402135365 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= 990 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 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 -14.065748 -14.012435 -10.007709 -10.002515 -0.955611 -0.835797 -0.569482 -0.546877 -0.465823 -0.402130 -0.380627 -0.304948 -0.267561 -0.216781 -0.118274 -0.022917 0.040754 0.057173 0.073331 0.113203 0.226197 0.228650 0.248083 0.320227 0.326942 0.332117 0.395750 0.424125 0.431534 0.492519 0.506720 0.557791 0.614491 0.653173 0.746161 0.862982 0.931275 1.123284 1.237172 1.320658 22.255762 22.555439 31.376276 31.460276 22.048183 22.047985 15.956755 15.953925 1.891625 2.080577 1.603919 1.595233 1.684490 1.224171 1.568339 1.785644 1.592602 1.829177 1.773538 1.845401 2.256135 1.511318 1.215431 1.387458 1.600640 0.876337 1.205149 1.623927 1.351121 1.505735 2.334625 2.026764 1.676134 2.026562 2.251454 2.004775 2.154642 2.612824 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-0.04036 -0.21225 0.02008 -0.22141 0.04150 0.02406 0.07007 -0.11855 0.35396 0.16970 -0.56957 0.03615 0.05450 0.04035 -0.03890 0.58413 -0.31181 -0.20953 -0.10730 -0.00194 -0.34854 0.00029 0.21624 -0.20313 0.31300 -0.39161 -0.20340 -0.08835 -0.26113 -0.00585 -0.01785 0.00499 -0.01457 -0.00397 -0.00025 -0.00005 -0.00010 0.00140 0.19188 -0.05876 -0.25805 -0.07003 0.01668 0.00649 0.37290 -0.22740 -0.00435 -0.03890 -0.00900 -0.00519 -0.00002 -0.26900 -0.08999 0.17900 0.12933 0.11969 -0.01178 0.78967 0.00920 0.10386 -0.20393 -0.52455 0.30167 0.00045 0.35126 0.00001 0.14820 0.19415 -0.10466 0.37238 0.08746 0.46816 -0.12964 -0.05950 0.00280 -0.00708 -0.01078 0.00196 0.00002 0.00001 0.00003 -0.00005 -0.00853 -0.00071 0.00337 0.02734 -0.02045 0.39641 -0.00913 -0.01219 -0.26831 -0.01594 -0.55463 -0.32128 0.00526 -0.00456 0.02793 0.00981 -0.04472 0.00113 -0.72738 -0.01039 0.51519 0.04239 -0.02003 -0.00716 -0.01298 0.02516 -0.03186 -0.00408 0.01378 -0.01837 0.02514 -0.03538 -0.01666 -0.01418 -0.01742 0.00053 -0.00138 0.00049 -0.00092 -0.00033 -0.00016 -0.00006 -0.00404 0.00354 -0.00978 -0.00976 0.02198 0.03656 -0.05021 -0.00610 -0.01279 -0.02968 0.00899 -0.07158 0.02970 0.02975 0.44149 -0.70917 -0.46275 0.93943 -0.19855 -2.42123 -0.07261 0.57791 0.09526 -1.06979 -0.18098 0.63673 -1.17441 0.03446 -0.79134 -0.02006 -1.62388 0.32952 0.48536 -1.07615 -0.75708 1.90131 1.19358 0.46520 0.03330 -0.22733 0.02035 -0.00100 0.00178 0.00018 0.00313 -0.00396 -0.00885 0.00802 -0.02912 -0.01223 0.00217 0.00134 0.11104 -0.02804 -0.00194 -0.02207 -0.00641 -0.00642 0.25602 0.23807 0.75450 1.05035 -0.07900 2.43657 0.01645 -1.53164 -0.02180 -0.32142 0.68961 0.06141 2.05012 -0.00747 1.65468 0.00463 -0.26154 1.10554 0.41643 1.07352 0.01425 -2.25606 -1.65989 -0.65633 -0.00331 0.21167 -0.10268 -0.02264 -0.00004 -0.00001 -0.00035 0.00033 -0.00059 -0.00086 0.00212 0.00293 -0.00379 0.08154 -0.00278 -0.00177 -0.12003 -0.00500 -0.39717 -0.39691 0.02892 -0.05704 -0.04697 0.05323 -0.01363 -0.22111 0.95673 0.06943 -1.25464 -0.07567 -0.02474 0.04663 -0.12106 -0.45973 -0.08588 0.26382 -0.11727 0.00675 0.02950 -0.09805 -0.05693 0.17882 0.11624 0.04545 0.00254 -0.02046 0.00319 0.00029 -0.00032 -0.00008 -0.00076 -0.00007 0.03243 -0.01043 0.20216 0.15495 -0.03771 -0.00002 -0.15816 -0.01764 0.00000 -0.09103 0.00002 0.00003 -0.00750 -0.13237 -0.11865 -0.01054 0.02357 0.23528 0.00012 -0.17200 -0.00019 -0.01494 -0.05642 -0.04546 0.03828 -0.00006 -0.18350 -0.00003 -0.05458 -0.01536 0.09651 0.36264 -0.01913 1.26219 0.75050 0.21646 0.04073 -0.01092 0.01637 0.00374 0.00054 0.00004 0.00214 -0.00027 0.00676 0.00493 0.07357 0.05521 -0.01513 -0.00001 -0.12231 -0.01922 0.00000 -0.17222 0.00006 0.00009 -0.02629 -0.49795 -0.52830 -0.03685 0.36139 2.61003 0.00101 -1.08476 -0.00147 0.41237 0.58592 -0.54418 1.70494 0.00005 1.71009 0.00043 0.82955 0.66698 -0.70446 -0.44998 -0.08099 -3.20487 -1.81682 -0.54692 -0.07741 0.06826 -0.03683 -0.00755 0.00006 0.00010 0.00006 -0.00007 0.01258 0.11536 -0.07125 0.14877 0.21370 0.00000 -0.02133 0.00212 0.00000 0.12342 0.00000 0.00001 -0.07903 -0.16041 0.07201 0.00598 -0.04046 -0.03247 -0.00001 -0.09260 -0.00015 0.08419 -0.11671 0.05396 0.09797 -0.00002 -0.04769 0.00001 -0.16274 0.01801 -0.07266 -0.38105 1.17841 0.22301 0.00910 -0.77096 -0.00011 0.00572 -0.00572 -0.01451 0.00051 0.00071 0.00013 0.00148 -0.00959 0.00349 -0.05631 0.08838 0.15072 0.00000 -0.06233 0.02273 -0.00001 0.18003 0.00000 0.00007 -0.21561 -1.13583 0.85598 -0.54906 1.04805 -0.89498 -0.00033 -0.60100 -0.00099 0.71879 -0.51483 -0.00944 0.60429 -0.00006 0.04974 -0.00002 -0.58781 -1.35239 -1.28029 0.35454 -1.80313 0.22690 -0.29839 0.79867 -0.04784 -0.04723 -0.03955 -0.00096 1 N 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 H 1S 2S 6 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 1 N 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 H 1S|2S|6 H 1S|2S 1.16056 0.82953 0.95567 0.88147 0.95068 1.00231 0.71249 0.20343 0.14362 0.24853 1.15983 0.83040 0.89766 0.74267 0.95042 1.05611 0.90884 0.16202 0.21932 0.33060 1.17449 0.81432 0.78410 0.30923 0.87537 0.89187 0.76414 0.04787 0.16336 0.19887 1.17455 0.81408 0.79959 0.54446 0.93474 0.91838 0.68203 0.09177 0.03541 0.15519 0.49894 0.24164 0.49466 0.24477 Mulliken charges: 1 1 2 3 4 5 6 N N C C H H -0.088286 -0.257886 -0.023619 -0.150197 0.259415 0.260574 0.00000 4.22142949e-01 -2.60952353e-01 3.58112946e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.0730 -0.6633 0.0910 1.2647 -24.4054 -21.9528 -23.0248 -7.9735 -0.0445 -0.5707 -1.2777 1.1749 0.1029 -7.9735 -0.0445 -0.5707 15.2662 7.8171 5.3896 5.6791 8.7369 1.9175 4.6235 4.2691 1.8812 0.8514 -206.5148 -61.6694 -23.9205 -27.7386 -7.1380 -8.8634 -0.9104 -8.1447 -0.4505 -41.0164 -39.7524 -15.3312 -2.6456 -2.1719 -0.1457 0 -186.5390278 1.36E-9 0.001054 -0.9499672,0.8734912,0.076476,-5.9280734,-0.0330651,-0.4243235 C01 [X(C2H2N2)] 0.4221429 -0.2609524 0.0358113 @ 0.000986764 -0.000936270 0.000091113 0.001899647 0.000992290 0.000121975 -0.003136724 -0.001022125 -0.000213730 0.000446718 0.001336260 0.000006891 -0.000249229 0.000304318 -0.000020130 0.000052824 -0.000674473 0.000013881 52.034800000000004 AuxInfo=1/0/N:4,3,2,1/CRV:1.3,2.3,3.2,4.2/rA:6N2N2C3C3HH/rB:;s1s2;s1s3;s4;s2;/rC:;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000191105 EM64L-G09RevD.01 23-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 12 C1[X(C2H2N2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 52.034800000000004 0 1 AuxInfo=1/0/N:4,3,2,1/CRV:1.3,2.3,3.2,4.2/rA:6N2N2C3C3HH/rB:;s1s2;s1s3;s4;s2;/rC:;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18898.inp" -scrdir="/scratch/" chk=000191105-Freq.chk nprocshared=4 mem=3GB #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 000191105 1 2 3 4 5 6 14 14 12 12 1 1 14.0030740 14.0030740 12.0000000 12.0000000 1.0078250 1.0078250 2 2 0 0 1 1 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| 0.003139 0.001053 0.009459 0.003359 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.864541e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 93.7539410938 44 104 44 14 14 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 6 6 6 1.00e+00 60 F 0 0 0 0 0 0 52.034800000000004 AuxInfo=1/0/N:4,3,2,1/CRV:1.3,2.3,3.2,4.2/rA:6N2N2C3C3HH/rB:;s1s2;s1s3;s4;s2;/rC:;;;;;; 0.000000 2.747922 0.000000 1.556684 1.279432 0.000000 1.352929 2.628997 1.413926 0.000000 2.276379 3.560949 2.446791 1.092682 0.000000 3.089166 1.039753 1.960273 3.372580 4.397982 0.000000 C2H2N2 C1 1 C1 1 C1 1 0 0 0 0 0 0 52.034800000000004 AuxInfo=1/0/N:4,3,2,1/CRV:1.3,2.3,3.2,4.2/rA:6N2N2C3C3HH/rB:;s1s2;s1s3;s4;s2;/rC:;;;;;; 33.5860246 7.1856393 5.9192349 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= 406 NPrTT= 2170 LenC2= 405 LenP2D= 1782. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 44 RedAO= T EigKep= 6.44D-03 NBF= 44 NBsUse= 44 1.00D-06 EigRej= -1.00D+00 NBFU= 44 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= 44 44 44 44 44 MxSgAt= 6 MxSgA2= 6. 1 Closed 1 0 1 -186.469918357189 -186.385739267464 0.084179089725 -186.499735323515 -0.113996056051 -186.340465585560 0.159269737955 -186.528735815878 -0.188270230317 -186.538077301734 -0.009341485856 -186.538971496123 -0.000894194389 -186.539010345524 -0.000038849402 -186.539011732901 -0.000001387377 -186.539012160529 -0.000000427628 -186.539028574435 -0.000016413906 -186.539028559081 0.000000015354 -186.539028576840 -0.000000017759 -186.539028576838 0.000000000002 -186.539028577526 -0.000000000689 -186.539028577561 -0.000000000035 -186.539028577564 -0.000000000003 -186.539028577564 0.000000000000 -186.539028578 18 1.857252657503e+02 -6.223494356660e+02 1.563312002443e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=1380441. IVT= 24970 IEndB= 24970 NGot= 402653184 MDV= 402137670 LenX= 402137670 LenY= 402135293 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= 990 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= 6. Will process 7 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111 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= 402653076 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=1355733. 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= 990 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 21 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 18 vectors produced by pass 0 Test12= 2.00D-15 4.76D-09 XBig12= 1.03D+02 6.30D+00. AX will form 18 AO Fock derivatives at one time. 18 vectors produced by pass 1 Test12= 2.00D-15 4.76D-09 XBig12= 4.73D+01 1.94D+00. 18 vectors produced by pass 2 Test12= 2.00D-15 4.76D-09 XBig12= 1.74D-01 1.11D-01. 18 vectors produced by pass 3 Test12= 2.00D-15 4.76D-09 XBig12= 1.23D-04 3.15D-03. 15 vectors produced by pass 4 Test12= 2.00D-15 4.76D-09 XBig12= 3.26D-08 4.20D-05. 4 vectors produced by pass 5 Test12= 2.00D-15 4.76D-09 XBig12= 1.21D-12 3.05D-07. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 91 with 21 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 31.70 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 49.904 1.908 29.878 0.000 0.000 15.318 111.789 -11.160 68.704 0.001 0.001 21.855 (Enter /mnt/data/applications/G09/g09/l716.exe) PT31.600S 2017-10-23T02:16:50.000+02:00 -14.06575 -14.01244 -10.00771 -10.00251 -0.95561 -0.83580 -0.56948 -0.54688 -0.46582 -0.40213 -0.38063 -0.30495 -0.26756 -0.21678 -0.11827 -0.02292 0.04076 0.05717 0.07333 0.11321 0.22618 0.22865 0.24809 0.32022 0.32696 0.33211 0.39575 0.42413 0.43150 0.49252 0.50671 0.55778 0.61449 0.65317 0.74617 0.86297 0.93127 1.12327 1.23717 1.32065 22.25577 22.55544 31.37628 31.46028 1-A. Mulliken charges: 1 1 2 3 4 5 6 N N C C H H -0.088270 -0.257865 -0.023652 -0.150204 0.259416 0.260574 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 N N C C -0.088270 0.002710 -0.023652 0.109212 0.00000 -4.44756551e-01 -2.23098077e-01 5.41516871e-05 4.99041543e+01 1.90808263e+00 2.98775884e+01 1.05060832e-04 1.04221497e-04 1.53178346e+01 -0.0010 -0.0009 -0.0003 10.9859 24.8143 48.1900 407.8231 446.3503 596.8282 1 2 3 4 5 6 7 8 9 10 11 12 A|A|A|A|A|A|A|A|A|A|A|A 407.8210 446.3327 596.8233 809.5238 829.3213 888.0890 1071.3374 1149.8236 1396.9165 1886.0962 3167.1824 3347.1195 3.8419 4.3173 9.3896 1.3427 1.2788 1.8250 1.3653 2.2196 7.6521 7.6394 1.1153 1.0773 0.3765 0.5067 1.9706 0.5184 0.5182 0.8480 0.9233 1.7289 8.7978 16.0118 6.5918 7.1113 57.7016 4.4349 30.9277 72.4779 51.7337 13.0313 192.5639 25.8764 3.9110 197.8926 2.9045 3.7287 7 7 6 6 1 1 0.31 -0.04 0.00 -0.03 0.20 0.00 -0.05 -0.24 0.00 -0.19 -0.02 0.00 -0.46 0.24 0.00 -0.51 0.48 0.00 0.00 0.00 0.10 0.00 0.00 0.19 0.00 0.00 -0.49 0.00 0.00 0.06 0.00 0.00 0.71 0.00 0.00 0.44 0.40 -0.18 0.00 -0.27 -0.07 0.00 -0.18 0.58 0.00 0.03 -0.27 0.00 -0.27 0.04 0.00 0.26 -0.37 0.00 0.00 0.00 0.01 0.00 0.00 0.06 0.00 0.00 -0.10 0.00 0.00 0.13 0.00 0.00 -0.88 0.00 0.00 -0.43 0.00 0.00 0.05 0.00 0.00 0.08 0.00 0.00 0.01 0.00 0.00 -0.11 0.00 0.00 0.33 0.00 0.00 -0.93 0.07 0.10 0.00 -0.15 -0.01 0.00 -0.07 -0.08 0.00 0.13 0.01 0.00 0.72 -0.54 0.00 -0.34 0.09 0.00 0.02 0.01 0.00 -0.08 0.11 0.00 0.02 -0.09 0.00 -0.02 0.00 0.00 0.06 -0.09 0.00 0.85 -0.49 0.00 -0.04 -0.02 0.00 -0.16 0.01 0.00 0.02 -0.08 0.00 0.27 0.01 0.00 -0.50 0.79 0.00 -0.15 -0.02 0.00 -0.04 0.49 0.00 0.11 0.01 0.00 -0.06 -0.03 0.00 0.03 -0.55 0.00 -0.65 -0.02 0.00 0.11 0.00 0.00 -0.03 0.05 0.00 -0.31 -0.01 0.00 0.66 0.07 0.00 -0.19 -0.09 0.00 -0.16 -0.36 0.00 -0.51 0.02 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.02 0.00 0.00 -0.07 -0.07 0.00 0.69 0.72 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.04 0.06 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.53 -0.85 0.00 298.150 1.00000 1 2 3 4 5 6 7 7 6 6 1 1 14.00307 14.00307 12.00000 12.00000 1.00783 1.00783 54.02180 53.73489 251.15945 304.89434 0.99746 0.07124 0.0 -0.07124 0.99746 -1.0E-5 0.0 1.0E-5 1.0 asymmetric 1 1.61187 0.34486 0.28408 33.58602 7.18564 5.91923 95679.6 586.76 642.17 858.69 1164.72 1193.21 1277.76 1541.41 1654.34 2009.85 2713.67 4556.86 4815.75 0.036442 0.040265 0.041209 0.010949 -186.502586 -186.498764 -186.497819 -186.528079 25.267 12.249 63.687 0.000 0.000 0.000 0.889 2.981 37.883 0.889 2.981 22.936 23.489 6.287 2.869 1 0.772 1.453 0.934 2 0.806 1.369 0.807 3 0.955 1.039 0.455 0.919627e-05 -5.036388 -11.596712 0.532034e+12 11.725940 26.999974 0.256613e-16 -16.590721 -38.201547 1 0.434529e+00 -0.361981 -0.833492 2 0.385355e+00 -0.414139 -0.953590 3 0.251008e+00 -0.600312 -1.382270 0.148459e+01 0.171607 0.395139 1 0.116243e+01 0.065367 0.150514 2 0.113127e+01 0.053565 0.123339 3 0.105947e+01 0.025088 0.057767 0.100000e+01 0.000000 0.000000 0.156066e+08 7.193309 16.563206 0.229628e+05 4.361024 10.041629 000191105 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.1305 -0.5671 0.0001 1.2647 -22.6089 -23.5570 -23.0247 7.9864 0.0001 -0.0001 0.4546 -0.4935 0.0388 7.9864 0.0001 -0.0001 -1.5322 -2.8455 0.0002 0.2268 2.2704 0.0007 -0.4045 0.5462 0.0003 0.0005 -191.5958 -63.4527 -22.0027 30.3258 0.0004 12.3534 -0.0004 0.0001 -0.0001 -41.5778 -38.7774 -14.3347 -0.0004 -0.0002 1.1940 (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 -186.5390286 1.042E-9 0.001053 0.0364425 0.0402649 C01 [X(C2H2N2)] 0.4221322 -0.2609666 0.0358045 -0.8764813 -0.053495 -0.0526413 -0.1039905 -0.2051005 -0.0071162 -0.0517914 -0.0033148 -0.1659968 -1.169156 0.0755542 -0.0575654 -0.1549455 -0.0286602 -0.0179262 -0.0538381 -0.0006723 -0.4208692 1.6047746 -0.1084107 0.1176711 0.2486184 0.1379136 0.0173149 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