Gaussian 09 GINC-KIMIK2159 CBGUSER 000161129 EM64L-G09RevD.01 5-Sep-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 76.0116 0 1 AuxInfo=1/0/N:5,4,3,1,2/E:(4,5)/CRV:1.2,3.1,4.1,5.1/rA:5O1O1O1NN2/rB:;;s1s2;s3s4;/rC:;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18267.inp" -scrdir="/scratch/" chk=000161129.chk nprocshared=12 mem=21GB #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 000161129 1 2 3 4 5 16 16 16 14 14 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 0 0 0 2 2 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 1 2 3 4 4 4 5 5 1.2362 1.2348 1.2366 1.472 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 1 1 2 3 4 4 4 5 2 5 5 4 126.7629 118.0434 115.1936 113.5239 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 5 1 2 2 4 4 4 5 5 1 3 3 179.9116 -0.0016 179.9182 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 21 100 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 5 5 5 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= 465 NPrTT= 2590 LenC2= 455 LenP2D= 1970. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 50 RedAO= T EigKep= 1.12D-02 NBF= 50 NBsUse= 50 1.00D-06 EigRej= -1.00D+00 NBFU= 50 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00355 0.02700 0.06012 0.09014 0.25375 0.27316 0.87714 0.92812 0.96251 RFO step: Lambda=-2.15072662D-06. 1 2 3 0.00380921 0.00001596 0.00000000 0.00001727 0.00000004 0.00000004 R1 R2 R3 R4 A1 A2 A3 A4 D1 D2 D3 2.39079 2.38094 2.27212 3.63304 2.29376 1.97242 2.01701 1.86289 3.14156 -0.00432 3.13724 0.00085 0.00092 -0.00060 -0.00006 -0.00007 -0.00003 0.00010 -0.00009 0.00000 0.00003 0.00003 0.00037 0.00021 0.00000 -0.00203 0.00006 -0.00109 0.00102 -0.00081 0.00008 -0.00131 -0.00124 0.00072 0.00087 -0.00058 -0.00013 -0.00045 0.00054 -0.00009 0.00029 -0.00025 0.01063 0.01042 0.00108 0.00108 -0.00058 -0.00216 -0.00039 -0.00054 0.00093 -0.00052 -0.00017 0.00932 0.00918 2.39187 2.38202 2.27154 3.63087 2.29337 1.97188 2.01794 1.86236 3.14139 0.00500 -3.13676 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000921 0.000421 0.008028 0.003808 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.561751e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 1 2 3 4 4 4 5 5 1.2652 1.2599 1.2024 1.9225 -DE/DX = 0.0008|-DE/DX = 0.0009|-DE/DX = -0.0006|-DE/DX = -0.0001 A1 A2 A3 A4 1 1 2 3 4 4 4 5 2 5 5 4 131.4225 113.0113 115.5662 106.7355 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001 D1 D2 5 1 2 4 4 5 1 3 179.9982 -0.2477 -DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 76.0116 AuxInfo=1/0/N:5,4,3,1,2/E:(4,5)/CRV:1.2,3.1,4.1,5.1/rA:5O1O1O1NN2/rB:;;s1s2;s3s4;/rC:;;;;; 0.000000 2.209042 0.000000 2.547071 3.357591 0.000000 1.236178 1.234760 2.269120 0.000000 2.325030 2.288814 1.236606 1.471965 0.000000 12.6660288 4.9561562 3.5622612 -1.22725 -1.16046 -1.04711 -0.81443 -0.58054 -0.55979 -0.54237 -0.50025 -0.46833 -0.44293 -0.35260 -0.32654 -0.29221 -0.27278 -0.24269 -0.13720 -0.00082 0.12129 0.14605 0.26171 0.34262 0.34356 0.40028 0.44556 0.46028 0.48856 0.51312 0.54101 0.55381 0.57242 0.64822 0.65750 0.68850 0.71960 0.75764 0.81449 1.09854 1.41622 1.57904 1.69747 31.04124 31.22678 41.28713 41.41284 41.50797 1 2 3 4 5 6 7 8 9 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4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 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 41 42 43 44 45 46 47 48 49 50 1 O 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|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ 1.13272 0.85880 0.99565 0.90149 1.37128 0.91434 1.02392 0.41834 0.16398 0.33713 1.13274 0.85879 0.99808 0.90756 1.06453 1.22781 1.00974 0.24302 0.33093 0.33095 1.13285 0.85870 1.01550 0.90436 1.12231 1.29359 0.84508 0.24933 0.32543 0.29173 1.15969 0.83053 0.93960 0.47595 0.99956 0.96421 0.98456 0.14716 0.11025 0.30008 1.16074 0.82925 1.00230 0.84134 0.83348 1.10096 0.69165 0.00930 0.17354 0.18516 0.9757 -0.4291 0.0012 1.0659 -30.2361 -30.8476 -24.0850 -0.5535 -0.0004 0.0002 -1.8466 -2.4580 4.3046 -0.5535 -0.0004 0.0002 2.0337 -0.3693 -0.0002 1.4096 1.3300 0.0051 0.7461 -0.0980 -0.0007 0.0006 -238.3408 -109.4556 -17.4894 -1.4783 0.0044 2.2449 -0.0007 0.0014 -0.0012 -57.3464 -37.6540 -19.6203 -0.0002 -0.0001 0.0683 0 0 0 0 0 76.0116 AuxInfo=1/0/N:4,1,2;5,3/E:(2,3);/CRV:1.2,2.1,3.1;1.1,2.1/rA:5O1O1O1N2N1/rB:;;s1s2;s3;/rC:;;;;; 0.000000 2.301583 0.000000 2.763341 3.625595 0.000000 1.265153 1.259940 2.544204 0.000000 2.682966 2.715548 1.202353 1.922520 0.000000 11.2146135 3.9495656 2.9208915 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= 50 50 50 50 50 MxSgAt= 5 MxSgA2= 5. 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 5 5 5 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 5 5 5 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 5 5 5 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 5 5 5 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 5 5 5 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 5 5 5 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 5 5 5 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= 465 NPrTT= 2590 LenC2= 453 LenP2D= 1908. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 50 RedAO= T EigKep= 1.56D-02 NBF= 50 NBsUse= 50 1.00D-06 EigRej= -1.00D+00 NBFU= 50 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= 49 49 49 49 49 MxSgAt= 5 MxSgA2= 5. 1 Closed 1 0 1 -334.313954719857 -334.293159464004 0.020795255853 -332.870141948184 1.423017515819 -334.265814017614 -1.395672069429 -334.488310643279 -0.222496625665 -334.347483948843 0.140826694436 -334.559444983859 -0.211961035016 -334.539911837208 0.019533146651 -334.590833743472 -0.050921906264 -334.594996224046 -0.004162480574 -334.595163554460 -0.000167330414 -334.595199396046 -0.000035841586 -334.595224538460 -0.000025142414 -334.595225412751 -0.000000874291 -334.595249367186 -0.000023954435 -334.595249368587 -0.000000001401 -334.595249337085 0.000000031502 -334.595249379395 -0.000000042310 -334.595249380876 -0.000000001481 -334.595249381088 -0.000000000212 -334.595249381113 -0.000000000025 -334.595249381119 -0.000000000006 -334.595249381118 0.000000000001 -334.595249381 23 3.339779403622e+02 -1.121940792422e+03 2.863488663193e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1709582. IVT= 26960 IEndB= 26960 NGot= 2818572288 MDV= 2817731879 LenX= 2817731879 LenY= 2817728938 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= 1275 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.83885105e-01 -1.68837273e-01 4.85059662e-04 1 2 3 4 5 8 8 8 7 7 0.003760290 0.059014083 0.000043043 -0.034936090 -0.043608081 0.000024258 -0.006457479 0.002543714 0.000005747 -0.041107232 0.042047200 -0.000096201 0.078740511 -0.059996916 0.000023152 0.078740511 0.036445986 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -334.630759865766 -334.630825040182 -0.000065174416 -334.630748923428 0.000076116755 -334.630828043254 -0.000079119827 -334.630831038352 -0.000002995097 -334.630832764488 -0.000001726136 -334.630832847677 -0.000000083189 -334.630832858013 -0.000000010336 -334.630832859472 -0.000000001459 -334.630832859548 -0.000000000076 -334.630832859548 0.000000000000 -334.630832860 11 3.334775141343e+02 -1.098200471474e+03 2.750974246213e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1709582. IVT= 26960 IEndB= 26960 NGot= 2818572288 MDV= 2817731879 LenX= 2817731879 LenY= 2817728938 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= 1275 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 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 -18.942423 -18.851616 -18.849972 -14.216880 -14.207564 -1.199811 -1.147603 -1.010026 -0.670844 -0.588955 -0.522260 -0.506670 -0.477213 -0.475938 -0.459108 -0.399264 -0.311769 -0.289491 -0.244650 -0.217440 -0.137853 -0.128105 0.101186 0.150606 0.253809 0.342474 0.368967 0.405883 0.453771 0.464554 0.487572 0.520823 0.535510 0.562668 0.580298 0.638940 0.639175 0.692943 0.727794 0.769782 0.803292 1.042112 1.394486 1.523069 1.654897 31.068335 31.173089 41.270770 41.375666 41.482225 29.114847 29.116610 29.116461 22.049168 22.048788 2.786700 2.636580 2.880093 2.720165 2.999802 2.242963 1.953503 2.023331 2.577171 2.303749 2.473120 2.511824 2.580807 2.603076 2.565618 2.895844 3.095465 3.811215 2.492275 3.270203 1.917428 1.921644 3.242514 2.794439 2.019343 2.512416 2.720065 2.459798 2.447125 2.463286 2.641406 2.895121 2.321529 2.211289 2.591245 2.674678 3.370292 4.681828 4.861964 5.234669 80.093145 80.088364 105.852269 105.849376 105.839809 3.334775141343D+02 PT175S Tue Sep 5 13:04:28 2017 Mulliken charges: 1 1 2 3 4 5 O O O N N -0.117661 -0.104139 -0.038885 0.088410 0.172276 0.00000 -1.19981 -1.14760 -1.01003 -0.67084 -0.58896 -0.52226 -0.50667 -0.47721 -0.47594 -0.45911 -0.39926 -0.31177 -0.28949 -0.24465 -0.21744 -0.13785 -0.12810 0.10119 0.15061 0.25381 0.34247 0.36897 0.40588 0.45377 0.46455 0.48757 0.52082 0.53551 0.56267 0.58030 0.63894 0.63917 0.69294 0.72779 0.76978 0.80329 1.04211 1.39449 1.52307 1.65490 31.06833 31.17309 41.27077 41.37567 41.48223 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 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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 1 O 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|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ 1.13282 0.85876 1.00210 0.91318 1.30677 0.90885 1.05832 0.42161 0.17338 0.36914 1.13281 0.85876 1.00275 0.91194 1.05221 1.18245 1.04115 0.25802 0.33661 0.36073 1.13284 0.85869 1.01999 0.88497 1.16386 1.19584 0.91173 0.25813 0.26113 0.30684 1.16003 0.83040 0.94796 0.59267 0.99489 0.92673 0.88965 0.18976 0.07756 0.27834 1.16104 0.82909 1.02716 0.90130 0.87864 0.99599 0.62507 0.09905 0.15923 0.15902 Mulliken charges: 1 1 2 3 4 5 O O O N N -0.144934 -0.137432 0.005970 0.111989 0.164407 0.00000 6.83626735e-01 -2.66462070e-01 3.01362112e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.7376 -0.6773 0.0008 1.8649 -28.4827 -30.2290 -24.3564 -1.5034 -0.0003 0.0037 -0.7933 -2.5396 3.3329 -1.5034 -0.0003 0.0037 5.9225 -1.3074 -0.0007 2.2615 0.9258 0.0139 1.1859 -0.2815 -0.0087 0.0101 -287.5298 -120.4504 -17.7667 1.0345 0.0085 9.1190 0.0053 -0.0004 -0.0027 -67.5143 -45.7153 -21.3774 0.0057 -0.0078 1.7334 0 -334.6308329 8.144E-9 4.489E-4 -0.5898341,-1.8881197,2.4779538,-1.1177096,-0.0001912,0.0027466 C01 [X(N2O3)] 0.6836267 -0.2664621 0.0003014 @ 0.000058597 0.000848026 -0.000016756 -0.000779957 -0.000490177 0.000010167 -0.000443574 -0.000412096 0.000029287 0.000773768 -0.000378691 0.000012674 0.000391166 0.000432938 -0.000035372 76.0116 AuxInfo=1/0/N:4,1,2;5,3/E:(2,3);/CRV:1.2,2.1,3.1;1.1,2.1/rA:5O1O1O1N2N1/rB:;;s1s2;s3;/rC:;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000161129 EM64L-G09RevD.01 5-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 9 C1[X(N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 76.0116 0 1 AuxInfo=1/0/N:4,1,2;5,3/E:(2,3);/CRV:1.2,2.1,3.1;1.1,2.1/rA:5O1O1O1N2N1/rB:;;s1s2;s3;/rC:;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22636.inp" -scrdir="/scratch/" chk=000161129-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 000161129 1 2 3 4 5 16 16 16 14 14 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 0 0 0 2 2 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| 0.000880 0.000454 0.003670 0.001602 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.891598e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 154.9946932449 50 120 50 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 5 5 5 1.00e+00 60 F 0 0 0 0 0 76.0116 AuxInfo=1/0/N:4,1,2;5,3/E:(2,3);/CRV:1.2,2.1,3.1;1.1,2.1/rA:5O1O1O1N2N1/rB:;;s1s2;s3;/rC:;;;;; 0.000000 2.301583 0.000000 2.763341 3.625596 0.000000 1.265153 1.259940 2.544204 0.000000 2.682967 2.715549 1.202353 1.922520 0.000000 N2O3 C1 1 C1 1 C1 1 0 0 0 0 0 76.0116 AuxInfo=1/0/N:4,1,2;5,3/E:(2,3);/CRV:1.2,2.1,3.1;1.1,2.1/rA:5O1O1O1N2N1/rB:;;s1s2;s3;/rC:;;;;; 11.2146169 3.9495641 2.9208908 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= 465 NPrTT= 2590 LenC2= 453 LenP2D= 1908. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 50 RedAO= T EigKep= 1.56D-02 NBF= 50 NBsUse= 50 1.00D-06 EigRej= -1.00D+00 NBFU= 50 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= 49 49 49 49 49 MxSgAt= 5 MxSgA2= 5. 1 Closed 1 0 1 -334.388474896786 -334.298001131453 0.090473765333 -333.830257381188 0.467743750265 -332.154521802351 1.675735578837 -332.154541393219 -0.000019590868 -332.627236153214 -0.472694759995 -332.634056106105 -0.006819952892 -327.109789555408 5.524266550697 -334.198962217242 -7.089172661834 -334.146135482705 0.052826734537 -334.551165198419 -0.405029715714 -334.480082471311 0.071082727108 -334.561824314412 -0.081741843101 -334.625836650404 -0.064012335992 -334.627605123516 -0.001768473112 -334.630692565417 -0.003087441901 -334.630825535772 -0.000132970355 -334.630827630639 -0.000002094867 -334.630827648125 -0.000000017486 -334.630827648601 -0.000000000476 -334.630827648657 -0.000000000056 -334.630827648667 -0.000000000010 -334.630827648666 0.000000000001 -334.630827649 23 3.334775149500e+02 -1.098200449509e+03 2.750974136656e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=1709362. IVT= 26740 IEndB= 26740 NGot= 939524096 MDV= 938683907 LenX= 938683907 LenY= 938680966 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= 1275 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= 5. Will process 6 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111 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= 939523992 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=1682694. 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= 1275 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 18 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 15 vectors produced by pass 0 Test12= 3.27D-15 5.56D-09 XBig12= 3.34D+02 1.71D+01. AX will form 15 AO Fock derivatives at one time. 15 vectors produced by pass 1 Test12= 3.27D-15 5.56D-09 XBig12= 1.44D+02 3.01D+00. 15 vectors produced by pass 2 Test12= 3.27D-15 5.56D-09 XBig12= 9.35D-01 2.30D-01. 15 vectors produced by pass 3 Test12= 3.27D-15 5.56D-09 XBig12= 4.96D-03 2.09D-02. 15 vectors produced by pass 4 Test12= 3.27D-15 5.56D-09 XBig12= 5.71D-06 8.58D-04. 8 vectors produced by pass 5 Test12= 3.27D-15 5.56D-09 XBig12= 1.60D-09 7.54D-06. 2 vectors produced by pass 6 Test12= 3.27D-15 5.56D-09 XBig12= 2.14D-13 9.52D-08. InvSVY: IOpt=1 It= 1 EMax= 6.66D-16 Solved reduced A of dimension 85 with 15 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 30.85 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 49.522 1.938 32.766 0.000 -0.003 10.260 180.000 15.296 117.847 0.005 -0.006 14.742 (Enter /mnt/data/applications/G09/g09/l716.exe) PT34S Tue Sep 5 13:05:32 2017 -18.94242 -18.85161 -18.84997 -14.21688 -14.20757 -1.19981 -1.14760 -1.01003 -0.67084 -0.58896 -0.52226 -0.50667 -0.47721 -0.47594 -0.45911 -0.39926 -0.31177 -0.28949 -0.24465 -0.21744 -0.13785 -0.12811 0.10119 0.15060 0.25381 0.34247 0.36898 0.40588 0.45377 0.46455 0.48757 0.52082 0.53551 0.56266 0.58030 0.63894 0.63917 0.69294 0.72781 0.76978 0.80330 1.04210 1.39452 1.52307 1.65488 31.06833 31.17309 41.27077 41.37567 41.48222 1-A. Mulliken charges: 1 1 2 3 4 5 O O O N N -0.144937 -0.137434 0.005964 0.112002 0.164404 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 O O O N N -0.144937 -0.137434 0.005964 0.112002 0.164404 0.00000 6.97761103e-01 -2.26793256e-01 3.01335496e-04 4.95217271e+01 1.93765542e+00 3.27655706e+01 4.72321767e-05 -3.22725649e-03 1.02598246e+01 -18.5725 -13.2260 -4.5382 -0.0006 0.0008 0.0009 120.4825 181.6689 279.6675 1 2 3 4 5 6 7 8 9 A|A|A|A|A|A|A|A|A 120.4100 181.6471 279.6673 404.7847 579.0994 719.5116 1203.3056 1501.1381 1650.4444 14.9831 15.7668 15.1530 14.3649 14.7411 15.1645 15.1342 14.5956 14.8644 0.1280 0.3065 0.6983 1.3868 2.9126 4.6254 12.9111 19.3782 23.8560 0.3556 0.1769 10.0050 2.6020 12.9085 39.7736 207.0403 205.4385 270.3035 8 8 8 7 7 0.00 0.00 -0.20 0.00 0.00 0.37 0.00 0.01 0.56 0.00 0.00 -0.14 0.00 0.00 -0.70 0.57 -0.29 0.00 -0.37 0.15 0.00 -0.37 0.42 0.00 0.00 -0.28 0.00 0.18 -0.05 0.01 0.26 0.05 0.00 0.49 -0.16 0.00 -0.49 0.01 0.00 0.28 0.06 0.00 -0.58 0.06 0.00 0.00 0.00 0.31 0.00 0.00 0.29 0.00 0.00 -0.03 0.00 0.00 -0.88 0.00 0.00 0.22 0.27 -0.20 0.00 -0.20 -0.15 0.00 0.43 -0.09 0.00 -0.13 -0.13 0.00 -0.46 0.62 0.00 -0.38 -0.39 0.00 0.01 0.54 0.00 0.02 -0.02 0.00 0.55 -0.27 0.00 -0.15 0.13 0.00 -0.04 0.55 0.00 -0.42 -0.29 0.00 -0.04 -0.05 0.00 0.57 -0.32 0.00 0.00 0.08 0.00 0.02 0.35 0.00 0.31 0.27 0.00 0.00 -0.04 0.00 -0.39 -0.74 0.00 0.01 0.07 0.00 -0.01 0.08 0.00 -0.02 0.00 0.00 0.42 0.50 0.00 0.03 -0.08 0.00 -0.47 -0.58 0.00 298.150 1.00000 1 2 3 4 5 8 8 8 7 7 15.99491 15.99491 15.99491 14.00307 14.00307 75.99089 160.92758 456.94694 617.87355 1.0 8.0E-5 6.0E-5 -8.0E-5 1.0 -1.3E-4 -6.0E-5 1.3E-4 1.0 asymmetric 1 0.53822 0.18955 0.14018 11.21462 3.94956 2.92089 39716.1 173.24 261.35 402.38 582.39 833.19 1035.22 1731.29 2159.80 2374.62 0.015127 0.020298 0.021242 -0.013413 -334.615701 -334.610530 -334.609586 -334.644240 12.737 15.120 72.937 0.000 0.000 0.000 0.889 2.981 38.900 0.889 2.981 25.322 10.960 9.158 8.716 1 0.609 1.932 3.094 2 0.630 1.865 2.311 3 0.680 1.711 1.536 4 0.770 1.460 0.945 5 0.936 1.076 0.487 0.147729e+07 6.169465 14.205718 0.134094e+14 13.127411 30.226980 0.743572e-06 -6.128677 -14.111801 1 0.169702e+01 0.229687 0.528874 2 0.110509e+01 0.043397 0.099926 3 0.687587e+00 -0.162673 -0.374567 4 0.438776e+00 -0.357757 -0.823765 5 0.263374e+00 -0.579427 -1.334181 0.674946e+01 0.829269 1.909462 1 0.226915e+01 0.355862 0.819403 2 0.171294e+01 0.233742 0.538211 3 0.135016e+01 0.130386 0.300225 4 0.116523e+01 0.066410 0.152914 5 0.106512e+01 0.027400 0.063092 0.100000e+01 0.000000 0.000000 0.260374e+08 7.415598 17.075044 0.763035e+05 4.882544 11.242474 000161129 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.7735 -0.5765 0.0008 1.8649 -28.2780 -30.3740 -24.3564 -1.4325 -0.0004 0.0036 -0.6085 -2.7045 3.3131 -1.4325 -0.0004 0.0036 4.8370 0.7781 -0.0049 2.1578 1.4824 0.0110 0.9361 0.2360 -0.0093 0.0113 -286.9855 -118.9041 -17.7667 -3.8126 0.0081 4.1547 0.0045 -0.0001 -0.0026 -68.4385 -45.8106 -21.2594 0.0071 -0.0077 0.3100 (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)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -334.6308276 2.256E-9 4.539E-4 0.0151271 0.0202978 C01 [X(N2O3)] 0.6836171 -0.2664083 0.0003013 -0.5682415 0.0822393 -0.0003373 0.3134337 -0.9497749 -0.0005077 -0.0002912 -0.0002932 -0.1361738 -1.0466554 -0.2284069 -0.0006284 -0.1493217 -0.5382906 -0.000461 -0.0008438 -0.0004587 -0.1336086 -1.0203411 0.1224476 0.0003742 -1.0518305 0.1385354 0.0009102 0.004766 -0.0003784 0.0416081 1.4020626 0.1475658 0.0013008 -0.0761848 1.3822881 0.0012648 0.0009016 0.0008791 0.1492478 1.2331754 -0.1238458 -0.0007094 0.9639033 -0.0327579 -0.0012063 -0.0045326 0.0002512 0.0789265 49.6884192|0.9662315|32.5988785|-0.0001378|-0.0032247|10.2598246 0.07969376 0.04941893 0.52990503 0.00008574 0.00020838 0.01076401 0.00728984 -0.04540141 -0.00001470 0.36378789 -0.06268783 -0.06258049 -0.00010504 0.23911251 0.26152117 -0.00004945 -0.00007605 0.00942752 0.00047637 0.00033469 0.01036192 0.00514634 0.01430033 -0.00004893 -0.02526602 0.00451371 -0.00004181 0.41488181 -0.00806739 0.02710898 0.00001034 -0.01292246 -0.00114542 0.00000492 0.36505073 0.40902891 0.00000489 -0.00010100 -0.00186513 0.00005678 -0.00000478 0.00109115 -0.00158536 -0.00173163 0.00319653 -0.09059348 0.00039887 -0.00004910 -0.36394383 -0.17671924 -0.00040272 -0.01881770 0.01712436 -0.00002183 0.50734180 -0.00766353 -0.45330616 -0.00008100 -0.17775128 -0.20689153 -0.00020307 -0.04609239 -0.00569054 0.00005797 0.17608901 0.70863446 -0.00000453 -0.00014148 -0.02603140 -0.00046915 -0.00021167 -0.02507181 0.00017673 -0.00007555 0.00145205 0.00040788 0.00017479 0.06536224 -0.00153646 -0.01871673 0.00002699 0.01813211 -0.00421914 0.00001760 -0.37594442 -0.36118524 0.00154552 -0.03398679 0.05541818 -0.00011093 0.39333556 0.02899982 -0.04112735 -0.00003267 -0.00303736 0.00909627 -0.00006049 -0.33777238 -0.42930192 0.00177945 -0.01689300 -0.04274622 0.00025391 0.32870293 0.50407923 -0.00003665 0.00011016 0.00770500 -0.00004930 -0.00001321 0.00419122 0.00149937 0.00179193 -0.00387460 0.00006577 0.00005132 -0.01571109 -0.00147918 -0.00194019 0.00768947 -0.00004630 -0.00088020 0.00001672 0.00076245 0.00050362 -0.00000978 0.00045857 0.00040983 -0.00002945 -0.00078306 0.00039018 -0.00001307 -0.00039167 -0.00042344 0.00003558 0.000046297 0.000880195 -0.000016719 -0.000762453 -0.000503621 0.000009783 -0.000458567 -0.000409834 0.000029449 0.000783057 -0.000390178 0.000013068 0.000391665 0.000423438 -0.000035581 76.0116 AuxInfo=1/0/N:4,1,2;5,3/E:(2,3);/CRV:1.2,2.1,3.1;1.1,2.1/rA:5O1O1O1N2N1/rB:;;s1s2;s3;/rC:;;;;;