Gaussian 09 GINC-KIMIK2075 CBGUSER 000066203 EM64L-G09RevD.01 30-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 65.0039032 0 1 AuxInfo=1/0/N:1,4,2,3/E:(3,4)/CRV:3.1,4.1/rA:4FO1O1N/rB:;;s1s2s3;/rC:;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6875.inp" -scrdir="/scratch/" chk=000066203.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 000066203 1 2 3 4 19 16 16 14 18.9984033 15.9949146 15.9949146 14.0030740 1 0 0 2 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 1 2 3 4 4 4 1.3744 1.2335 1.2335 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 1 1 2 4 4 4 2 3 3 116.2305 116.2265 127.5429 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 1 4 3 2 179.9836 estimate|D2E/DX2 3.00e-01 1.00e-07 1.00e-06 20 100 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 4 4 4 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= 300 NPrTT= 1680 LenC2= 298 LenP2D= 1333. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 40 RedAO= T EigKep= 1.47D-02 NBF= 40 NBsUse= 40 1.00D-06 EigRej= -1.00D+00 NBFU= 40 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.03497 0.14605 0.25000 0.29717 0.72687 0.89642 RFO step: Lambda=-2.34466292D-06 EMin= 3.49697146D-02 1 2 0.00101451 0.00000012 0.00000012 0.00000000 R1 R2 R3 A1 A2 A3 D1 2.98241 2.34232 2.34232 1.95177 1.95177 2.37965 -3.14153 -0.00057 -0.00097 -0.00097 0.00003 0.00003 -0.00005 0.00000 0.00091 -0.00092 -0.00092 0.00013 0.00012 -0.00025 0.00002 -0.00328 -0.00023 -0.00022 0.00013 0.00013 -0.00026 -0.00013 -0.00237 -0.00114 -0.00114 0.00026 0.00026 -0.00051 -0.00012 2.98004 2.34118 2.34118 1.95202 1.95203 2.37913 3.14153 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000972 0.000562 0.001712 0.001015 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.803856e-06 Optimization completed. -- Stationary point found. 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-0.41291 0.00001 0.06146 -0.00008 0.23343 0.00016 -0.00322 0.00000 0.01605 0.00000 0.00021 -0.00009 0.00000 -0.00004 0.00002 0.39592 -0.00011 0.00000 0.00011 0.42031 -0.15066 0.00000 0.00000 0.00001 0.01012 0.00000 -0.00016 0.00044 0.79606 0.00000 -0.81907 0.00334 0.00005 0.00006 -0.09215 0.00000 0.00000 -0.00006 -0.14211 0.00000 -0.00013 0.07181 0.00002 0.24045 0.00007 0.00000 0.00000 0.00711 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00001 0.00000 -0.00002 0.59652 0.00014 0.00000 0.00000 -0.16858 -0.00001 0.00004 0.00000 0.66655 0.00026 0.00009 0.00000 -0.72052 0.00000 0.00004 0.00004 0.00005 0.00000 0.00003 -0.20924 0.00024 0.00000 0.19468 0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00219 0.00073 0.00174 -0.00068 -0.00229 0.00709 0.00001 -0.01233 -0.00001 0.04437 0.00001 -0.00006 0.00001 0.21682 0.00000 0.00008 0.00003 -0.17499 0.73818 -0.00078 0.00020 0.00846 2.15149 0.17277 -0.83692 -0.00074 0.00000 0.00118 1.38327 -0.00039 -0.00003 1.34259 0.00028 0.70129 -0.00106 2.08198 0.03586 -0.15796 -0.00013 0.20348 0.00000 -0.00404 0.00169 0.00000 0.00000 -0.00001 -0.01629 -0.00001 0.00000 0.00003 0.02871 0.17133 0.00000 0.00009 -0.00005 -0.12285 0.00000 -0.00006 0.00045 1.63082 0.00000 2.22275 -0.00875 0.00005 -0.00002 -0.34717 0.00006 0.00000 0.00036 1.41451 0.00000 0.00038 -1.33789 0.00036 3.10950 0.00059 0.00002 -0.00005 0.37068 0.00006 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.17735 0.00004 0.00000 0.00000 -0.02862 0.00000 0.00002 0.00000 0.28413 0.00014 0.00011 0.00000 1.27996 0.00000 -0.00008 0.00007 -0.00018 0.00000 -0.00010 1.08244 -0.00129 0.00000 -1.32165 0.00013 0.00000 0.00044 0.00000 -0.00007 0.00003 -0.00003 0.00000 -0.00002 1 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ 1.13116 0.86104 1.04502 0.91593 1.01067 1.45938 1.39976 0.28948 0.47695 0.48883 1.13277 0.85877 1.00263 0.89799 1.23505 0.99862 1.06561 0.34909 0.20492 0.34855 1.13277 0.85877 1.00263 0.89800 1.23532 0.99831 1.06561 0.34924 0.20480 0.34857 1.15978 0.83067 0.96492 0.35273 0.90114 0.98254 1.01812 0.15456 0.10434 0.26495 -0.4427 -0.0004 -0.0001 0.4427 -22.2191 -23.7570 -19.3806 0.0005 0.0000 0.0000 -0.4335 -1.9714 2.4049 0.0005 0.0000 0.0000 -1.6426 -0.0023 0.0015 -2.0776 0.0007 0.0007 -0.3510 -0.0003 0.0007 0.0000 -87.6101 -95.6570 -13.2942 0.0012 0.0000 0.0015 0.0000 0.0002 0.0000 -30.5521 -16.6774 -17.3895 0.0000 0.0003 0.0002 0 0 0 0 65.0039032 AuxInfo=1/0/N:1,4,2,3/E:(3,4)/CRV:3.1,4.1/rA:4FO1O1N/rB:;;s1s2s3;/rC:;;;; 0.000000 2.341345 0.000000 2.341344 2.301269 0.000000 1.578226 1.239505 1.239500 0.000000 11.9324770 9.9991622 5.4403035 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= 40 40 40 40 40 MxSgAt= 4 MxSgA2= 4. 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 4 4 4 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 4 4 4 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 4 4 4 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 4 4 4 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= 300 NPrTT= 1680 LenC2= 296 LenP2D= 1314. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 40 RedAO= T EigKep= 1.63D-02 NBF= 40 NBsUse= 40 1.00D-06 EigRej= -1.00D+00 NBFU= 40 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= 40 40 40 40 40 MxSgAt= 4 MxSgA2= 4. 1 Closed 1 0 1 -304.305528832003 -304.378001083871 -0.072472251868 -304.401563111870 -0.023562027999 -304.034179579268 0.367383532602 -304.565019396055 -0.530839816787 -304.547165101583 0.017854294471 -304.578576279173 -0.031411177590 -304.586128524409 -0.007552245236 -304.586558378778 -0.000429854369 -304.586593799481 -0.000035420703 -304.586654130337 -0.000060330856 -304.586654094359 0.000000035978 -304.586654126418 -0.000000032059 -304.586654162410 -0.000000035993 -304.586654165264 -0.000000002854 -304.586654165351 -0.000000000086 -304.586654165364 -0.000000000013 -304.586654165365 -0.000000000001 -304.586654165 18 3.039132759187e+02 -9.645732225241e+02 2.340718627097e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1221130. IVT= 23838 IEndB= 23838 NGot= 402653184 MDV= 402292737 LenX= 402292737 LenY= 402290696 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= 820 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.74170307e-01 -1.54296194e-04 -5.05954176e-05 1 2 3 4 9 8 8 7 -0.087928096 -0.000031108 -0.000003759 0.000960521 -0.038328611 -0.000012616 0.000919150 0.038280299 -0.000012620 0.086048426 0.000079421 0.000028994 0.087928096 0.038807131 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -304.604046256832 -304.604059553652 -0.000013296820 -304.604051969682 0.000007583970 -304.604063686792 -0.000011717110 -304.604064993027 -0.000001306235 -304.604065123132 -0.000000130105 -304.604065136912 -0.000000013780 -304.604065137767 -0.000000000855 -304.604065137810 -0.000000000043 -304.604065137811 -0.000000000001 -304.604065138 10 3.034959729170e+02 -9.530373011445e+02 2.287347339172e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1221130. IVT= 23838 IEndB= 23838 NGot= 402653184 MDV= 402292737 LenX= 402292737 LenY= 402290696 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= 820 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 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 -24.304354 -18.905952 -18.905937 -14.317195 -1.233526 -1.087393 -1.075591 -0.647283 -0.560263 -0.556619 -0.529705 -0.373397 -0.359504 -0.359133 -0.358059 -0.322407 -0.181072 -0.154454 0.056998 0.231119 0.370201 0.390611 0.400992 0.512964 0.559924 0.584383 0.609205 0.644412 0.650444 0.699822 0.830054 0.895842 0.908274 1.408261 1.646592 1.702190 30.982860 41.299255 41.441043 52.843238 37.170262 29.114576 29.117176 22.051011 2.673031 2.872232 3.828401 3.171559 2.557435 1.925928 2.720401 2.854657 2.929509 2.552650 3.197339 3.011820 3.060033 3.837337 3.943913 3.207402 1.980081 3.004544 2.183369 2.374513 2.704330 2.595815 3.041283 2.478208 2.515974 2.392125 3.166645 3.362699 3.277337 4.665947 5.219001 6.032475 80.095465 105.852518 105.838508 135.453061 3.034959729170D+02 PT59.500S 2017-05-30T10:39:32.000+02:00 Mulliken charges: 1 1 2 3 4 F O O N -0.078222 -0.093990 -0.094034 0.266246 0.00000 -1.08739 -1.07559 -0.64728 -0.56026 -0.55662 -0.52971 -0.37340 -0.35950 -0.35913 -0.35806 -0.32241 -0.18107 -0.15445 0.05700 0.23112 0.37020 0.39061 0.40099 0.51296 0.55992 0.58438 0.60920 0.64441 0.65044 0.69982 0.83005 0.89584 0.90827 1.40826 1.64659 1.70219 30.98286 41.29925 41.44104 52.84324 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 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 -24.30435 -18.90595 -18.90594 -14.31720 -1.23353 -1.08739 -1.07559 -0.64728 -0.56026 -0.55662 -0.52971 -0.37340 -0.35950 -0.35913 -0.35806 -0.32241 -0.18107 -0.15445 0.05700 0.23112 0.37020 0.39061 0.40099 0.51296 0.55992 0.58438 0.60920 0.64441 0.65044 0.69982 0.83005 0.89584 0.90827 1.40826 1.64659 1.70219 30.98286 41.29925 41.44104 52.84324 0.57959 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0.00037 -1.12484 0.00017 -3.17807 0.00055 0.00000 -0.00004 -0.37778 0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.17542 0.00000 0.00000 0.00001 -0.00001 0.03282 0.00000 0.28558 -0.00005 -0.00002 0.00000 1.21283 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00011 -0.00012 1.19175 0.00000 -1.08754 -0.00001 0.00000 -0.00008 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 1 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ 1.13121 0.86116 1.04144 0.93375 0.99582 1.44079 1.38989 0.34526 0.51445 0.52214 1.13285 0.85867 1.01304 0.89691 1.23103 0.95807 1.08002 0.34401 0.18691 0.34862 1.13285 0.85867 1.01304 0.89691 1.23124 0.95786 1.08002 0.34411 0.18680 0.34862 1.15994 0.83059 0.96084 0.42472 0.91435 0.94991 0.96965 0.18283 0.06998 0.26103 Mulliken charges: 1 1 2 3 4 F O O N -0.175911 -0.050131 -0.050127 0.276169 0.00000 3.78614290e-01 1.26437553e-04 8.66103047e-06 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9623 0.0003 0.0000 0.9623 -22.5622 -23.0350 -19.5080 0.0002 0.0000 0.0000 -0.8605 -1.3333 2.1937 0.0002 0.0000 0.0000 0.7224 -0.0013 0.0015 -1.4262 0.0011 0.0005 0.0924 0.0000 0.0006 0.0000 -99.1655 -98.7946 -13.3920 0.0001 0.0001 -0.0002 0.0000 0.0001 0.0000 -33.1392 -18.5619 -18.1535 0.0000 0.0000 -0.0001 0 -304.6040651 2.347E-10 4.3E-4 -0.6397398,-0.9912529,1.6309928,0.0001124,-0.0000084,0. C01 [X(F1N1O2)] 0.3786143 0.0001264 0.0000087 @ 0.000571137 0.000000544 0.000001375 -0.000329648 0.000915406 0.000002352 -0.000327458 -0.000911754 0.000002352 0.000085969 -0.000004195 -0.000006079 65.0039032 AuxInfo=1/0/N:1,4,2,3/E:(3,4)/CRV:3.1,4.1/rA:4FO1O1N/rB:;;s1s2s3;/rC:;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000066203 EM64L-G09RevD.01 31-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 6 C1[X(FNO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 65.0039032 0 1 AuxInfo=1/0/N:1,4,2,3/E:(3,4)/CRV:3.1,4.1/rA:4FO1O1N/rB:;;s1s2s3;/rC:;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27709.inp" -scrdir="/scratch/" chk=000066203-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 000066203 1 2 3 4 19 16 16 14 18.9984033 15.9949146 15.9949146 14.0030740 1 0 0 2 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| 0.000915 0.000430 0.002318 0.000943 0.000450 0.000300 0.001800 0.001200 NO NO NO YES -2.083420e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 116.2025320474 40 96 40 16 16 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 4 4 4 1.00e+00 60 F 0 0 0 0 65.0039032 AuxInfo=1/0/N:1,4,2,3/E:(3,4)/CRV:3.1,4.1/rA:4FO1O1N/rB:;;s1s2s3;/rC:;;;; 0.000000 2.341344 0.000000 2.341344 2.301269 0.000000 1.578226 1.239504 1.239500 0.000000 FNO2 C1 1 C1 1 C1 1 0 0 0 0 65.0039032 AuxInfo=1/0/N:1,4,2,3/E:(3,4)/CRV:3.1,4.1/rA:4FO1O1N/rB:;;s1s2s3;/rC:;;;; 11.9324727 9.9991666 5.4403039 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= 300 NPrTT= 1680 LenC2= 296 LenP2D= 1314. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 40 RedAO= T EigKep= 1.63D-02 NBF= 40 NBsUse= 40 1.00D-06 EigRej= -1.00D+00 NBFU= 40 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= 40 40 40 40 40 MxSgAt= 4 MxSgA2= 4. 1 Closed 1 0 1 -304.329952360784 -304.432253654739 -0.102301293956 -304.590802329011 -0.158548674272 -304.525954052712 0.064848276299 -304.594475084151 -0.068521031439 -304.588287268339 0.006187815812 -304.603953983311 -0.015666714972 -304.604023083355 -0.000069100044 -304.604024903835 -0.000001820480 -304.604025079202 -0.000000175367 -304.604065118106 -0.000040038904 -304.604065066733 0.000000051373 -304.604065124330 -0.000000057597 -304.604065134851 -0.000000010521 -304.604065137909 -0.000000003058 -304.604065137926 -0.000000000016 -304.604065137998 -0.000000000072 -304.604065137999 -0.000000000001 -304.604065138 18 3.034959731562e+02 -9.530373068769e+02 2.287347365353e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=1221194. IVT= 23902 IEndB= 23902 NGot= 402653184 MDV= 402292673 LenX= 402292673 LenY= 402290632 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= 820 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= 4. Will process 5 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111 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= 402653100 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=1197033. 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= 820 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 15 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 12 vectors produced by pass 0 Test12= 2.56D-15 6.67D-09 XBig12= 1.15D+02 9.25D+00. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 2.56D-15 6.67D-09 XBig12= 8.95D+01 3.57D+00. 12 vectors produced by pass 2 Test12= 2.56D-15 6.67D-09 XBig12= 7.12D-01 2.98D-01. 12 vectors produced by pass 3 Test12= 2.56D-15 6.67D-09 XBig12= 8.91D-04 1.42D-02. 12 vectors produced by pass 4 Test12= 2.56D-15 6.67D-09 XBig12= 1.14D-06 4.34D-04. 6 vectors produced by pass 5 Test12= 2.56D-15 6.67D-09 XBig12= 6.04D-10 8.14D-06. 2 vectors produced by pass 6 Test12= 2.56D-15 6.67D-09 XBig12= 5.92D-14 8.12D-08. InvSVY: IOpt=1 It= 1 EMax= 6.66D-16 Solved reduced A of dimension 68 with 12 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 18.35 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 22.570 0.000 26.056 0.000 0.000 6.423 65.491 0.000 97.311 0.000 0.000 8.125 (Enter /mnt/data/applications/G09/g09/l716.exe) PT20S 2017-05-31T00:29:25.000+02:00 -24.30435 -18.90595 -18.90594 -14.31720 -1.23353 -1.08739 -1.07559 -0.64728 -0.56026 -0.55662 -0.52971 -0.37340 -0.35950 -0.35913 -0.35806 -0.32241 -0.18107 -0.15445 0.05700 0.23112 0.37020 0.39061 0.40099 0.51296 0.55992 0.58438 0.60920 0.64441 0.65044 0.69982 0.83005 0.89584 0.90827 1.40826 1.64659 1.70219 30.98286 41.29925 41.44104 52.84324 1-A. 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