Gaussian 09 GINC-KIMIK2025 CBGUSER 000152368 EM64L-G09RevD.01 2-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 68.0342 0 1 AuxInfo=1/0/N:5,4,2,3,1/CRV:1.3,2.3,4.2,5.1/rA:9O1NN2C3C3HHHH/rB:;s1s2;s2;s4;s4;s2;s5;s5;/rC:;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3304.inp" -scrdir="/scratch/" chk=000152368.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 000152368 1 2 3 4 5 6 7 8 9 16 14 14 12 12 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 1 1 1 1 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 1 2 2 2 4 4 5 5 3 3 4 7 5 6 8 9 1.2353 1.3314 1.3561 1.0141 1.3356 1.0872 1.0844 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 3 3 4 1 2 2 5 4 4 8 2 2 2 3 4 4 4 5 5 5 4 7 7 2 5 6 6 8 9 9 123.0817 118.5692 118.349 111.5075 127.8885 113.827 118.2845 120.5682 121.3069 118.1249 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 4 7 3 3 7 7 2 2 6 6 2 2 2 2 2 2 4 4 4 4 3 3 4 4 4 4 5 5 5 5 1 1 5 6 5 6 8 9 8 9 -179.9978 0.0883 -179.9265 0.0751 -0.0125 179.9892 -179.9941 -0.0054 0.0041 179.9929 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 38 100 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 9 9 9 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= 741 NPrTT= 3858 LenC2= 726 LenP2D= 2963. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 58 RedAO= T EigKep= 4.03D-03 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 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.02202 0.02250 0.02272 0.02636 0.02940 0.02940 0.14262 0.15961 0.16015 0.16086 0.21297 0.22034 0.35164 0.35393 0.35484 0.40820 0.44267 0.53974 0.54512 0.60044 0.91440 RFO step: Lambda=-1.54258543D-05 EMin= 2.20186850D-02 1 2 3 0.00188513 0.00000384 0.00000000 0.00000361 0.00000005 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 2.42507 2.62949 2.65458 1.95796 2.56983 2.06870 2.06382 2.07094 2.08050 2.06946 2.13322 1.97122 2.17317 1.97138 2.13863 2.08893 2.14622 2.04804 3.14154 -0.00002 -3.14143 0.00020 0.00013 -3.14144 -3.14157 0.00003 -0.00001 -3.14159 -0.00188 0.00128 -0.00034 -0.00106 -0.00070 -0.00005 -0.00014 -0.00018 -0.00005 -0.00038 0.00043 -0.00026 0.00028 -0.00051 0.00023 0.00025 -0.00024 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00030 0.00012 -0.00038 -0.00101 -0.00089 -0.00045 -0.00007 -0.00048 0.00057 -0.00087 0.00030 0.00187 0.00026 -0.00059 0.00033 0.00027 -0.00044 0.00017 0.00001 -0.00002 -0.00002 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00187 0.00276 -0.00015 -0.00188 -0.00066 0.00015 -0.00034 -0.00022 -0.00090 -0.00214 0.00304 -0.00223 0.00102 -0.00304 0.00201 0.00155 -0.00130 -0.00025 0.00008 0.00005 -0.00007 -0.00010 -0.00003 -0.00006 -0.00001 -0.00002 0.00001 0.00000 -0.00217 0.00288 -0.00053 -0.00289 -0.00155 -0.00029 -0.00041 -0.00070 -0.00033 -0.00301 0.00334 -0.00037 0.00129 -0.00363 0.00234 0.00182 -0.00174 -0.00008 0.00009 0.00002 -0.00010 -0.00012 -0.00003 -0.00005 -0.00002 -0.00002 0.00001 0.00000 2.42290 2.63237 2.65404 1.95507 2.56828 2.06841 2.06341 2.07024 2.08017 2.06645 2.13657 1.97085 2.17446 1.96775 2.14097 2.09074 2.14448 2.04796 -3.14156 0.00000 -3.14152 0.00007 0.00010 -3.14149 -3.14159 0.00001 0.00000 -3.14159 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001883 0.000531 0.005658 0.001885 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.317135e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 1 2 2 2 4 4 5 5 3 3 4 7 5 6 8 9 1.2833 1.3915 1.4047 1.0361 1.3599 1.0947 1.0921 1.0959 -DE/DX = -0.0019|-DE/DX = 0.0013|-DE/DX = -0.0003|-DE/DX = -0.0011|-DE/DX = -0.0007|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 3 3 4 1 2 2 5 4 4 8 2 2 2 3 4 4 4 5 5 5 4 7 7 2 5 6 6 8 9 9 119.2038 118.5715 122.2247 112.9424 124.5137 112.9519 122.5345 119.6868 122.9691 117.3441 -DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = 0.0004|-DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = -0.0005|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 4 7 3 3 7 7 2 2 6 2 2 2 2 2 2 4 4 4 3 3 4 4 4 4 5 5 5 1 1 5 6 5 6 8 9 8 -180.0032 -0.0011 -179.9905 0.0112 0.0074 -179.991 -179.9986 0.0019 -0.0004 -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 68.0342 AuxInfo=1/0/N:5,4,2,3,1/CRV:1.3,2.3,4.2,5.1/rA:9O1NN2C3C3HHHH/rB:;s1s2;s2;s4;s4;s2;s5;s5;/rC:;;;;;;;;; 0.000000 2.122445 0.000000 1.235336 1.331430 0.000000 3.405489 1.356124 2.362811 0.000000 4.540144 2.418203 3.624307 1.335634 0.000000 3.734451 2.052416 2.524984 1.087233 2.083792 0.000000 2.283994 1.014104 2.022994 2.042923 2.662819 2.957218 0.000000 5.486935 3.378499 4.467351 2.105507 1.084443 2.402444 3.733588 0.000000 4.745233 2.735836 4.058939 2.113264 1.084637 3.062578 2.558686 1.860481 0.000000 39.5859614 2.5631698 2.4072987 -1.10301 -0.92019 -0.73853 -0.64142 -0.59353 -0.47737 -0.46121 -0.44464 -0.41289 -0.36076 -0.34299 -0.33175 -0.22592 -0.19688 -0.10510 -0.01886 0.05512 0.09394 0.10975 0.13994 0.18878 0.20055 0.23329 0.26084 0.26530 0.29758 0.33422 0.37826 0.40825 0.43879 0.45759 0.47252 0.50959 0.51783 0.54463 0.61292 0.66705 0.67874 0.77618 0.84243 0.85814 0.94141 1.00684 1.10752 1.15546 1.21904 1.40427 1.56728 22.32911 22.64675 31.26966 31.44197 41.46851 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|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 -18.79027 -14.12769 -14.08368 -9.96206 -9.91395 -1.10301 -0.92019 -0.73853 -0.64142 -0.59353 -0.47737 -0.46121 -0.44464 -0.41289 -0.36076 -0.34299 -0.33175 -0.22592 -0.19688 -0.10510 -0.01886 0.05512 0.09394 0.10975 0.13994 0.18878 0.20055 0.23329 0.26084 0.26530 0.29758 0.33422 0.37826 0.40825 0.43879 0.45759 0.47252 0.50959 0.51783 0.54463 0.61292 0.66705 0.67874 0.77618 0.84243 0.85814 0.94141 1.00684 1.10752 1.15546 1.21904 1.40427 1.56728 22.32911 22.64675 31.26966 31.44197 41.46851 0.58052 0.00000 0.00000 0.00000 0.00000 -0.08882 0.06348 -0.04433 0.04161 -0.01388 -0.00916 -0.07106 0.00011 0.01719 -0.01148 -0.01510 0.00003 0.00000 -0.00631 0.00000 0.00000 -0.00238 0.00547 -0.00720 0.02164 -0.00512 -0.04480 0.02121 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-0.00010 -0.00012 0.16085 -0.40617 -0.83208 -0.96066 -0.99495 -0.90667 -0.52887 -0.00023 0.12599 1.50484 -0.00017 -1.62641 -1.70321 0.17979 -0.00097 -0.22108 0.00464 -0.95249 1.27132 1.38706 -0.37888 -0.00028 0.20815 0.58494 -0.87006 -0.41593 -0.53437 1.40889 1.71032 -1.91421 -2.42691 0.29897 -0.11855 -0.03580 -0.12937 -0.12084 0.00272 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 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 1.13263 0.85900 0.98398 0.91528 1.11028 1.23311 0.99336 0.29459 0.37178 0.36123 1.15923 0.83087 0.86194 0.63710 0.98023 0.99996 1.14467 0.05786 0.16645 0.42077 1.16028 0.82978 0.95301 0.82389 0.83664 1.13156 0.78767 0.01990 0.16661 0.21418 1.17433 0.81441 0.77288 0.31956 0.87935 0.95973 0.79319 0.00033 0.08737 0.21135 1.17433 0.81444 0.74851 0.54870 0.93038 0.93889 0.78475 0.15042 0.19817 0.28884 0.51372 0.23370 0.49253 0.19926 0.51250 0.24316 0.51556 0.26182 3.5142 -0.9370 -0.0004 3.6370 -34.8229 -26.5795 -30.6377 0.4035 -0.0004 0.0043 -4.1429 4.1006 0.0423 0.4035 -0.0004 0.0043 15.8055 -1.6709 0.0016 1.5228 3.6010 0.0001 -9.1609 0.5576 0.0006 0.0018 -531.3161 -56.7042 -29.5323 2.4635 -0.0035 1.9673 0.0034 0.0114 -0.0038 -93.7999 -98.7681 -16.1486 0.0072 0.0016 0.8080 0 0 0 0 0 0 0 0 0 68.0342 AuxInfo=1/0/N:5,4,2,3,1/CRV:1.3,2.3,4.2,5.1/rA:9O1NN2C3C3HHHH/rB:;s1s2;s2;s4;s4;s2;s5;s5;/rC:;;;;;;;;; 0.000000 2.230502 0.000000 1.283294 1.391466 0.000000 3.527000 1.404741 2.411823 0.000000 4.676989 2.446914 3.687715 1.359898 0.000000 3.786775 2.090699 2.519034 1.094709 2.156146 0.000000 2.402653 1.036108 2.094924 2.144537 2.738652 3.039012 0.000000 5.626017 3.421788 4.535959 2.124417 1.092124 2.489657 3.819040 0.000000 4.904421 2.762478 4.139138 2.161555 1.095896 3.141858 2.627870 1.869020 0.000000 37.3532195 2.4261295 2.2781607 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= 58 58 58 58 58 MxSgAt= 9 MxSgA2= 9. 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 9 9 9 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 9 9 9 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 9 9 9 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= 741 NPrTT= 3858 LenC2= 724 LenP2D= 2935. LDataN: DoStor=T MaxTD1= 2 Len= 12 GSVD: received Info= 1 from GESDD. NBasis= 58 RedAO= T EigKep= 4.32D-03 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= 58 58 58 58 58 MxSgAt= 9 MxSgA2= 9. 1 Closed 1 0 1 -262.768309385952 -262.801691734553 -0.033382348601 -262.767522583971 0.034169150582 -262.650274114587 0.117248469384 -262.906595574208 -0.256321459621 -262.909848505599 -0.003252931391 -262.912112127682 -0.002263622083 -262.912326703390 -0.000214575708 -262.912330086732 -0.000003383342 -262.912331597852 -0.000001511120 -262.912331090531 0.000000507321 -262.912331641121 -0.000000550590 -262.912331654540 -0.000000013419 -262.912331655940 -0.000000001401 -262.912331656955 -0.000000001014 -262.912331656962 -0.000000000007 -262.912331656964 -0.000000000002 -262.912331657 17 2.623344846041e+02 -9.367643720977e+02 2.507969930086e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=2371664. IVT= 29356 IEndB= 29356 NGot= 939524096 MDV= 938030125 LenX= 938030125 LenY= 938026320 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. 1.38261032e+00 -3.68634074e-01 -1.47121147e-04 1 2 3 4 5 6 7 8 9 8 7 7 6 6 1 1 1 1 -0.061942027 -0.032203926 -0.000023341 0.023427390 -0.027164247 -0.000046610 0.013088116 0.051005307 0.000037852 0.013777678 0.042450219 0.000009543 0.014495444 -0.015278580 0.000003454 -0.003853412 0.006372610 -0.000000829 -0.006628261 -0.018894174 0.000030042 0.003415196 0.002021554 -0.000001050 0.004219875 -0.008308764 -0.000009061 0.061942027 0.021018392 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -262.922313222587 -262.922426473585 -0.000113250998 -262.922310990824 0.000115482761 -262.922448606648 -0.000137615824 -262.922461396259 -0.000012789611 -262.922461921465 -0.000000525206 -262.922461939757 -0.000000018292 -262.922461960536 -0.000000020779 -262.922461961194 -0.000000000659 -262.922461961203 -0.000000000008 -262.922461961202 0.000000000001 -262.922461961 11 2.618268912741e+02 -9.271229794524e+02 2.463975946060e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=2371664. IVT= 29356 IEndB= 29356 NGot= 939524096 MDV= 938030125 LenX= 938030125 LenY= 938026320 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. 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0.04416 0.00004 0.12664 0.09876 -0.03269 0.00001 0.00001 -0.03985 0.00002 0.00002 0.48553 0.94784 -0.08949 -0.20168 1.13513 -0.68483 -0.78030 -0.06358 -0.00001 -1.00638 0.00010 -0.67969 2.20494 1.23868 -0.00010 -0.55955 0.88490 0.00005 1.04142 -1.42667 0.34431 -0.00002 0.07943 -0.11410 -1.14919 -0.73573 -0.76657 -2.00437 0.68924 1.92423 2.18460 -0.19246 -0.05550 -0.07335 0.03631 0.10298 -0.01452 -0.00005 -0.00017 -0.00021 -0.00044 -0.00048 0.00259 0.01030 0.06753 0.05530 -0.10235 -0.16650 0.04162 0.00003 0.01842 -0.23041 0.02891 0.00000 0.00000 0.01856 0.00000 0.00000 -0.03113 -0.00259 -0.11475 -0.08993 -0.01786 -0.07876 -0.07241 0.03674 0.00002 0.13785 -0.00001 0.08342 0.01681 0.07891 -0.00001 -0.14921 -0.03174 -0.00004 -0.19131 0.04204 -0.04207 0.00001 -0.04780 0.20094 0.23102 0.40853 0.40991 -0.54578 -0.89317 0.80474 0.35065 0.04249 0.03346 0.00534 0.01406 0.00784 0.00421 0.00011 0.00116 0.00277 0.00149 0.00238 -0.01498 -0.02051 0.00898 0.02042 -0.04309 -0.07850 0.03507 0.00002 0.02321 -0.16311 0.04311 0.00001 0.00000 -0.00479 -0.00001 0.00001 0.05990 0.24104 -0.94090 -0.80463 0.18266 -1.04915 -0.90102 -0.04763 0.00014 1.40120 -0.00012 1.06996 -1.98642 -0.84779 0.00005 -0.08178 -0.96109 -0.00019 -1.35427 1.31362 -0.28916 0.00007 0.13322 -0.98652 -0.47774 -0.36928 -0.67096 1.19187 1.73360 -2.08816 -2.29422 -0.02188 -0.11885 -0.03918 -0.10379 -0.12946 -0.00655 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 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 1.13274 0.85892 0.99020 0.93040 1.05340 1.24856 0.99050 0.28633 0.40267 0.37142 1.15936 0.83087 0.85766 0.69639 0.95424 0.97663 1.12735 0.08082 0.17841 0.43509 1.16051 0.82962 0.96569 0.84925 0.81670 1.08934 0.77261 0.01488 0.18894 0.23366 1.17445 0.81442 0.77532 0.36473 0.85508 0.94055 0.78493 -0.00686 0.06925 0.21857 1.17438 0.81446 0.74972 0.56411 0.92240 0.93264 0.77471 0.14721 0.18781 0.29116 0.50870 0.23498 0.48124 0.20357 0.50929 0.25393 0.50963 0.26641 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 O N N C C H H H H -0.265155 -0.296835 0.078790 0.009556 -0.558600 0.256321 0.315190 0.236774 0.223960 0.00000 1.44869770e+00 -4.09070473e-01 -1.62276843e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.6822 -1.0398 -0.0004 3.8262 -34.8563 -26.1504 -31.0546 0.4777 0.0001 0.0021 -4.1692 4.5367 -0.3675 0.4777 0.0001 0.0021 19.1194 -2.6381 0.0014 1.8712 2.4882 -0.0017 -8.8822 0.3841 -0.0012 0.0048 -558.7471 -57.0047 -30.2570 2.9988 0.0136 3.0830 -0.0031 0.0197 -0.0087 -97.8578 -103.8803 -16.6901 0.0036 0.0051 1.1824 0 -262.922462 1.767E-9 8.35E-4 -3.0996913,3.3729253,-0.273234,0.3551686,0.0000731,0.00158 C01 [X(C2H4N2O1)] 1.4486977 -0.4090705 -0.0001623 @ 0.001612599 0.000973278 0.000001527 0.001677039 -0.001496499 -0.000001575 -0.002708810 -0.000312713 -0.000000021 0.000634924 -0.000690801 0.000002388 -0.000352954 0.000525461 0.000000505 -0.000355793 -0.000083565 -0.000002006 -0.000334273 0.001087858 -0.000001240 -0.000046416 -0.000179395 -0.000000148 -0.000126315 0.000176376 0.000000569 68.0342 AuxInfo=1/0/N:5,4,2,3,1/CRV:1.3,2.3,4.2,5.1/rA:9O1NN2C3C3HHHH/rB:;s1s2;s2;s4;s4;s2;s5;s5;/rC:;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000152368 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 21 C1[X(C2H4N2O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 68.0342 0 1 AuxInfo=1/0/N:5,4,2,3,1/CRV:1.3,2.3,4.2,5.1/rA:9O1NN2C3C3HHHH/rB:;s1s2;s2;s4;s4;s2;s5;s5;/rC:;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3601.inp" -scrdir="/scratch/" chk=000152368-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 000152368 1 2 3 4 5 6 7 8 9 16 14 14 12 12 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 1 1 1 1 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| 0.002709 0.000835 0.008131 0.003365 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.579689e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 155.9760375013 58 136 58 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 9 9 9 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 68.0342 AuxInfo=1/0/N:5,4,2,3,1/CRV:1.3,2.3,4.2,5.1/rA:9O1NN2C3C3HHHH/rB:;s1s2;s2;s4;s4;s2;s5;s5;/rC:;;;;;;;;; 0.000000 2.230502 0.000000 1.283294 1.391465 0.000000 3.527000 1.404741 2.411822 0.000000 4.676989 2.446914 3.687714 1.359898 0.000000 3.786775 2.090699 2.519034 1.094708 2.156146 0.000000 2.402654 1.036108 2.094923 2.144537 2.738651 3.039011 0.000000 5.626017 3.421789 4.535958 2.124418 1.092125 2.489657 3.819040 0.000000 4.904421 2.762479 4.139138 2.161556 1.095896 3.141858 2.627870 1.869020 0.000000 C2H4N2O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 68.0342 AuxInfo=1/0/N:5,4,2,3,1/CRV:1.3,2.3,4.2,5.1/rA:9O1NN2C3C3HHHH/rB:;s1s2;s2;s4;s4;s2;s5;s5;/rC:;;;;;;;;; 37.3532404 2.4261295 2.2781608 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= 741 NPrTT= 3858 LenC2= 724 LenP2D= 2935. LDataN: DoStor=T MaxTD1= 2 Len= 12 GSVD: received Info= 1 from GESDD. NBasis= 58 RedAO= T EigKep= 4.32D-03 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= 58 58 58 58 58 MxSgAt= 9 MxSgA2= 9. 1 Closed 1 0 1 -262.769167622705 -262.785864863201 -0.016697240496 -262.645127919605 0.140736943596 -262.622652138217 0.022475781388 -262.920600401236 -0.297948263019 -262.919543931496 0.001056469741 -262.922107472351 -0.002563540855 -262.922444264815 -0.000336792465 -262.922448590326 -0.000004325510 -262.922449144034 -0.000000553708 -262.922462058331 -0.000012914297 -262.922462066979 -0.000000008648 -262.922462054545 0.000000012434 -262.922462070639 -0.000000016095 -262.922462071276 -0.000000000636 -262.922462071361 -0.000000000085 -262.922462071362 -0.000000000001 -262.922462071363 -0.000000000001 -262.922462071 18 2.618268911953e+02 -9.271229893842e+02 2.463975986163e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=2371760. IVT= 29452 IEndB= 29452 NGot= 939524096 MDV= 938030029 LenX= 938030029 LenY= 938026224 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= 9. Will process 10 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111 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= 939523944 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=2343436. 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 30 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 27 vectors produced by pass 0 Test12= 2.47D-15 3.33D-09 XBig12= 4.42D+02 1.95D+01. AX will form 27 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 2.47D-15 3.33D-09 XBig12= 2.52D+02 5.53D+00. 27 vectors produced by pass 2 Test12= 2.47D-15 3.33D-09 XBig12= 9.43D-01 1.97D-01. 27 vectors produced by pass 3 Test12= 2.47D-15 3.33D-09 XBig12= 6.15D-04 4.89D-03. 17 vectors produced by pass 4 Test12= 2.47D-15 3.33D-09 XBig12= 2.30D-07 9.78D-05. 3 vectors produced by pass 5 Test12= 2.47D-15 3.33D-09 XBig12= 9.93D-12 5.02D-07. 1 vectors produced by pass 6 Test12= 2.47D-15 3.33D-09 XBig12= 4.87D-16 5.41D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 129 with 30 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 46.27 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 88.203 -3.726 34.351 0.000 0.000 16.266 244.667 -15.503 59.642 -0.001 0.000 22.433 (Enter /mnt/data/applications/G09/g09/l716.exe) PT67.700S Sat Sep 2 10:34:29 2017 -18.79421 -14.12798 -14.08528 -9.97070 -9.92075 -1.05845 -0.89566 -0.72443 -0.62919 -0.58422 -0.47208 -0.45946 -0.42008 -0.40887 -0.36550 -0.33833 -0.32232 -0.22535 -0.20236 -0.11570 -0.03157 0.04529 0.08308 0.09977 0.11692 0.16361 0.18427 0.22305 0.25225 0.26464 0.28622 0.33288 0.35844 0.40715 0.43855 0.45681 0.46673 0.48021 0.51143 0.53369 0.58643 0.67241 0.67705 0.77009 0.83780 0.85403 0.92339 1.00289 1.09678 1.14909 1.20000 1.38395 1.54960 22.32155 22.62422 31.26296 31.41630 41.45055 1-A. 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