Gaussian 09 GINC-KIMIK2073 CBGUSER 000138350 EM64L-G09RevD.01 12-Jul-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 40.0208 0 1 AuxInfo=1/0/N:2,3,1/CRV:1.3,2.2,3.1/rA:5O1C3C2HH/rB:;s1s2;s2;s2;/rC:;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14919.inp" -scrdir="/scratch/" chk=000138350.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 000138350 1 2 3 4 5 16 12 12 1 1 15.9949146 12.0000000 12.0000000 1.0078250 1.0078250 0 0 0 1 1 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 2 2 3 3 4 5 1.1759 1.2976 1.0836 1.0835 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 3 3 4 2 2 2 4 5 5 120.5792 120.5838 118.8369 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A4 A5 1 1 3 3 2 2 5 5 -1 -2 179.9666 estimate D2E/DX2|estimate D2E/DX2 180.0039 D1 3 2 5 4 -179.9367 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 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= 253 NPrTT= 1344 LenC2= 253 LenP2D= 1146. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 34 RedAO= T EigKep= 6.88D-03 NBF= 34 NBsUse= 34 1.00D-06 EigRej= -1.00D+00 NBFU= 34 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00946 0.03420 0.06874 0.13622 0.16218 0.35450 0.35574 0.69650 0.93828 RFO step: Lambda=-6.14373894D-06 EMin= 9.46489390D-03 1 2 3 0.00527194 0.00004334 0.00000000 0.00006438 0.00002155 0.00002155 R1 R2 R3 R4 A1 A2 A3 A4 A5 D1 2.28332 2.51420 2.06470 2.06471 2.10270 2.10280 2.07768 3.14058 3.14154 3.13688 0.00033 -0.00051 -0.00016 -0.00016 -0.00017 -0.00022 0.00039 0.00013 0.00004 0.00011 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00083 -0.00097 -0.00054 -0.00056 -0.00148 -0.00211 0.00366 0.00874 0.00050 0.01644 0.00083 -0.00097 -0.00054 -0.00056 -0.00152 -0.00215 0.00362 0.00874 0.00050 0.01644 2.28415 2.51323 2.06416 2.06415 2.10117 2.10065 2.08130 3.14933 3.14204 -3.12987 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000512 0.000263 0.007709 0.005270 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.073183e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 1 2 2 2 3 3 4 5 1.2083 1.3305 1.0926 1.0926 -DE/DX = 0.0003|-DE/DX = -0.0005|-DE/DX = -0.0002|-DE/DX = -0.0002 A1 A2 A3 3 3 4 2 2 2 4 5 5 120.4756 120.4816 119.0422 -DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0004 A4 A5 1 1 3 3 2 2 5 5 -1 -2 179.942 -DE/DX = 0.0001|-DE/DX = 0.0 179.9969 1 0 0 0 0 0 40.0208 AuxInfo=1/0/N:2,3,1/CRV:1.3,2.2,3.1/rA:5O1C3C2HH/rB:;s1s2;s2;s2;/rC:;;;;; 0.000000 2.473500 0.000000 1.175900 1.297600 0.000000 3.165531 1.083564 2.070859 0.000000 3.165101 1.083452 2.070812 1.865597 0.000000 288.1549433 10.2706163 9.9171429 -0.48336 -0.44763 -0.43210 -0.40464 -0.36632 -0.21470 -0.08119 0.01973 0.09329 0.13895 0.17105 0.21982 0.25978 0.29434 0.33252 0.35011 0.35934 0.49317 0.57287 0.72572 0.78514 0.86142 0.89570 1.08278 1.17961 1.52810 22.28661 22.64368 41.42164 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 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 -18.83640 -10.02481 -9.91078 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-0.06848 -0.10643 -0.05440 -0.00823 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 H 1S 2S 5 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 H 1S|2S|5 H 1S|2S 1.13255 0.85909 0.99583 0.80456 1.10508 1.08583 1.19208 0.18240 0.35198 0.38475 1.17408 0.81468 0.71895 0.52979 0.86429 0.94259 0.94390 0.09999 0.25340 0.32963 1.17474 0.81393 0.81870 0.16736 0.96545 0.69416 0.80954 0.04584 0.12742 0.14944 0.49658 0.23743 0.49662 0.23733 -1.6748 0.0010 -0.0012 1.6748 -17.9276 -16.0542 -17.9518 -0.0012 0.0031 1.7275 -0.6164 1.2570 -0.6406 -0.0012 0.0031 1.7275 0.6951 0.0010 0.0024 1.4390 0.0034 -0.0039 3.8464 -0.0013 0.0003 -2.1916 -135.4007 -19.9672 -20.2614 -0.0067 0.0063 -0.0015 0.4142 -0.0005 -0.1464 -23.4790 -27.8739 -6.4672 4.0010 0.0005 0.0025 0 0 0 0 0 40.0208 AuxInfo=1/0/N:2,3,1/CRV:1.3,2.2,3.1/rA:5O1C3C2HH/rB:;s1s2;s2;s2;/rC:;;;;; 0.000000 2.538739 0.000000 1.208281 1.330458 0.000000 3.233397 1.092595 2.106747 0.000000 3.232764 1.092596 2.106811 1.883233 0.000000 282.7814867 9.7661820 9.4401584 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= 34 34 34 34 34 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 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= 253 NPrTT= 1344 LenC2= 253 LenP2D= 1144. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 34 RedAO= T EigKep= 7.59D-03 NBF= 34 NBsUse= 34 1.00D-06 EigRej= -1.00D+00 NBFU= 34 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= 34 34 34 34 34 MxSgAt= 5 MxSgA2= 5. 1 Closed 1 0 1 -152.309231247956 -152.343079717283 -0.033848469327 -152.394792098885 -0.051712381602 -152.398823883881 -0.004031784996 -152.398718724320 0.000105159561 -152.399617853410 -0.000899129090 -152.399621081987 -0.000003228577 -152.399639348115 -0.000018266128 -152.399639347201 0.000000000913 -152.399639350417 -0.000000003216 -152.399639351602 -0.000000001185 -152.399639351633 -0.000000000031 -152.399639351636 -0.000000000003 -152.399639352 13 1.518948213197e+02 -4.735361681671e+02 1.108048113566e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1060078. IVT= 22436 IEndB= 22436 NGot= 402653184 MDV= 402453439 LenX= 402453439 LenY= 402451842 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= 595 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.58899191e-01 3.96813997e-04 -4.62734491e-04 1 2 3 4 5 8 6 6 1 1 0.060190726 0.000012139 0.000018282 -0.035135964 0.000107334 0.000028032 -0.017694236 -0.000042318 -0.000030378 -0.003666363 0.004100543 0.002434712 -0.003694162 -0.004177698 -0.002450648 0.060190726 0.018697328 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -152.402765049178 -152.402783346616 -0.000018297438 -152.402783348365 -0.000000001749 -152.402783346817 0.000000001548 -152.402783349218 -0.000000002400 -152.402783349225 -0.000000000007 -152.402783349226 -0.000000000001 -152.402783349 7 1.516661108974e+02 -4.706677807110e+02 1.095271311618e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1060078. IVT= 22436 IEndB= 22436 NGot= 402653184 MDV= 402453439 LenX= 402453439 LenY= 402451842 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= 595 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 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 -18.838925 -10.031314 -9.919823 -1.034548 -0.712328 -0.486494 -0.440463 -0.430450 -0.394382 -0.363526 -0.215981 -0.092120 0.004416 0.080308 0.136219 0.161990 0.218596 0.262242 0.286923 0.326726 0.347753 0.357584 0.477703 0.567694 0.719316 0.777799 0.820472 0.854157 1.069445 1.165182 1.532294 22.275008 22.617013 41.417388 29.116920 15.953534 15.957390 2.819187 1.696773 1.812432 1.221962 2.144634 1.761674 1.748941 1.599608 2.005642 1.910855 1.766485 1.092283 0.879535 1.436372 1.191418 1.528755 1.671600 1.443877 0.905186 2.514782 2.084425 2.621125 2.538522 4.591969 3.163279 2.565177 2.712042 4.945860 57.393622 57.405318 105.848052 1.516661108974D+02 PT56.800S 2017-07-12T15:46:49.000+02:00 Mulliken charges: 1 1 2 3 4 5 O C C H H -0.094145 -0.671304 0.233412 0.265986 0.266052 0.00000 -0.48649 -0.44046 -0.43045 -0.39438 -0.36353 -0.21598 -0.09212 0.00442 0.08031 0.13622 0.16199 0.21860 0.26224 0.28692 0.32673 0.34775 0.35758 0.47770 0.56769 0.71932 0.77780 0.82047 0.85416 1.06945 1.16518 1.53229 22.27501 22.61701 41.41739 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 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 -18.83892 -10.03131 -9.91982 -1.03455 -0.71233 -0.48649 -0.44046 -0.43045 -0.39438 -0.36353 -0.21598 -0.09212 0.00442 0.08031 0.13622 0.16199 0.21860 0.26224 0.28692 0.32673 0.34775 0.35758 0.47770 0.56769 0.71932 0.77780 0.82047 0.85416 1.06945 1.16518 1.53229 22.27501 22.61701 41.41739 0.58054 -0.00009 0.00000 -0.12386 0.02688 0.05159 -0.00002 -0.05300 -0.00002 -0.00002 0.00000 0.00003 -0.00003 0.04227 0.04165 0.01624 0.00004 0.00000 0.00005 0.01265 -0.00001 0.00008 -0.00287 0.03956 0.00000 0.00005 0.03733 -0.00371 -0.00624 0.00003 0.14791 -0.00586 0.00249 -1.73057 0.45933 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-0.00019 0.16798 0.00008 0.13367 -0.00051 0.06089 -0.04476 -0.09540 -0.01534 -0.00022 0.06132 0.04643 -0.00008 0.13091 -0.28597 0.00125 0.00000 0.14542 0.12036 0.38397 0.92505 -1.09892 0.02249 0.03547 0.00900 0.00105 0.00009 0.00127 0.00238 -0.00752 0.02450 -0.08889 -0.09345 -0.04824 -0.00013 0.08049 -0.00016 0.37835 -0.00161 0.87586 -0.46961 -1.24630 0.58882 -0.00123 1.18851 0.33498 0.00054 2.38372 -0.43653 -0.03619 -0.00112 1.02993 -0.18378 -1.13758 -1.26251 2.96309 -0.09642 -0.10457 -0.05488 -0.00957 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 H 1S 2S 5 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 H 1S|2S|5 H 1S|2S 1.13263 0.85903 0.99892 0.82095 1.07963 1.08288 1.19080 0.19140 0.36215 0.39529 1.17415 0.81471 0.72310 0.53989 0.84588 0.93555 0.93254 0.09371 0.25257 0.33143 1.17481 0.81397 0.82136 0.20804 0.94692 0.67756 0.79730 0.03790 0.13575 0.15885 0.49350 0.24171 0.49348 0.24166 Mulliken charges: 1 1 2 3 4 5 O C C H H -0.113674 -0.643519 0.227533 0.264798 0.264861 0.00000 -7.07139453e-01 -7.97237835e-04 1.76843226e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.7974 -0.0020 0.0045 1.7974 -17.9316 -16.1902 -18.1213 0.0070 -0.0093 1.7580 -0.5172 1.2241 -0.7069 0.0070 -0.0093 1.7580 -0.5127 -0.0195 0.0321 1.1491 -0.0123 0.0215 3.6098 -0.0067 0.0101 -2.2402 -141.0390 -20.3436 -20.6494 0.0413 -0.0659 0.0373 0.4294 -0.0518 -0.1510 -24.4160 -28.9907 -6.5862 4.1648 -0.0163 0.0114 0 -152.4027833 5.318E-9 2.726E-4 -0.3845381,0.9101155,-0.5255775,0.005178,-0.0069102,1.3070605 C01 [X(C2H2O1)] -0.7071395 -0.0007972 0.0017684 @ 0.000331203 0.000069987 -0.000003131 -0.000145161 -0.000002692 0.000161797 -0.000843152 -0.000123664 -0.000047507 0.000318021 0.000035865 -0.000056302 0.000339089 0.000020504 -0.000054857 40.0208 AuxInfo=1/0/N:2,3,1/CRV:1.3,2.2,3.1/rA:5O1C3C2HH/rB:;s1s2;s2;s2;/rC:;;;;; Gaussian 09 GINC-KIMIK2111 CBGUSER 000138350 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 9 C1[X(C2H2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 40.0208 0 1 AuxInfo=1/0/N:2,3,1/CRV:1.3,2.2,3.1/rA:5O1C3C2HH/rB:;s1s2;s2;s2;/rC:;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32534.inp" -scrdir="/scratch/" chk=000138350-Freq.chk nprocshared=8 mem=21GB #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 000138350 1 2 3 4 5 16 12 12 1 1 15.9949146 12.0000000 12.0000000 1.0078250 1.0078250 0 0 0 1 1 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| 0.000848 0.000273 0.002937 0.001611 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.848659e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 57.0717529132 34 80 34 11 11 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 40.0208 AuxInfo=1/0/N:2,3,1/CRV:1.3,2.2,3.1/rA:5O1C3C2HH/rB:;s1s2;s2;s2;/rC:;;;;; 0.000000 2.538739 0.000000 1.208282 1.330458 0.000000 3.233397 1.092595 2.106747 0.000000 3.232764 1.092597 2.106811 1.883233 0.000000 C2H2O C1 1 C1 1 C1 1 0 0 0 0 0 40.0208 AuxInfo=1/0/N:2,3,1/CRV:1.3,2.2,3.1/rA:5O1C3C2HH/rB:;s1s2;s2;s2;/rC:;;;;; 282.7815632 9.7661824 9.4401589 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= 253 NPrTT= 1344 LenC2= 253 LenP2D= 1144. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 34 RedAO= T EigKep= 7.59D-03 NBF= 34 NBsUse= 34 1.00D-06 EigRej= -1.00D+00 NBFU= 34 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= 34 34 34 34 34 MxSgAt= 5 MxSgA2= 5. 1 Closed 1 0 1 -152.311655405964 -152.344787435739 -0.033132029775 -152.396747298203 -0.051959862463 -152.399910093221 -0.003162795018 -152.401700029396 -0.001789936175 -152.402761334804 -0.001061305408 -152.402765665275 -0.000004330471 -152.402781403646 -0.000015738371 -152.402781393502 0.000000010143 -152.402781407135 -0.000000013633 -152.402781407042 0.000000000093 -152.402781407407 -0.000000000365 -152.402781407410 -0.000000000003 -152.402781407 13 1.516661247506e+02 -4.706678251383e+02 1.095271660671e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=1060202. IVT= 22560 IEndB= 22560 NGot= 2818572288 MDV= 2818372419 LenX= 2818372419 LenY= 2818370822 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= 595 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= 2818572200 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=1037580. 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= 595 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= 1.41D-15 5.56D-09 XBig12= 9.98D+01 7.89D+00. AX will form 15 AO Fock derivatives at one time. 15 vectors produced by pass 1 Test12= 1.41D-15 5.56D-09 XBig12= 4.05D+01 2.37D+00. 15 vectors produced by pass 2 Test12= 1.41D-15 5.56D-09 XBig12= 1.86D-01 1.74D-01. 15 vectors produced by pass 3 Test12= 1.41D-15 5.56D-09 XBig12= 1.42D-04 5.45D-03. 9 vectors produced by pass 4 Test12= 1.41D-15 5.56D-09 XBig12= 1.22D-07 1.12D-04. 2 vectors produced by pass 5 Test12= 1.41D-15 5.56D-09 XBig12= 1.15D-11 1.15D-06. 1 vectors produced by pass 6 Test12= 1.41D-15 5.56D-09 XBig12= 5.39D-16 7.73D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 72 with 15 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 21.66 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 40.344 0.001 14.223 -0.008 0.000 10.404 103.962 -0.002 19.608 -0.043 0.000 12.723 (Enter /mnt/data/applications/G09/g09/l716.exe) PT25.100S 2017-07-12T15:47:13.000+02:00 -18.83892 -10.03131 -9.91982 -1.03455 -0.71233 -0.48649 -0.44046 -0.43045 -0.39438 -0.36352 -0.21598 -0.09212 0.00442 0.08031 0.13622 0.16200 0.21860 0.26225 0.28693 0.32673 0.34776 0.35754 0.47771 0.56770 0.71932 0.77779 0.82047 0.85416 1.06945 1.16518 1.53229 22.27501 22.61702 41.41739 1-A. Mulliken charges: 1 1 2 3 4 5 O C C H H -0.113671 -0.643529 0.227529 0.264804 0.264867 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 O C C -0.113671 -0.113858 0.227529 0.00000 7.07157317e-01 -1.61861677e-04 2.33490834e-03 4.03437765e+01 8.21675625e-04 1.42226807e+01 -8.25363524e-03 -7.09082394e-06 1.04044787e+01 -40.1702 -0.0013 -0.0011 -0.0007 10.9641 13.7887 418.8854 504.6056 689.4342 1 2 3 4 5 6 7 8 9 A|A|A|A|A|A|A|A|A 418.8814 504.6039 689.4334 969.2105 1116.6603 1368.8625 2107.8091 3137.2799 3242.5315 2.4138 9.6850 1.2484 1.7925 3.3503 1.3091 11.2480 1.0600 1.1138 0.2495 1.4530 0.3496 0.9921 2.4614 1.4453 29.4435 6.1471 6.8996 0.1226 5.4829 209.1931 11.7156 13.0835 31.0835 447.5307 30.4483 3.3675 8 6 6 1 1 0.00 0.16 0.00 0.00 0.03 0.00 0.00 -0.31 0.00 0.55 0.37 0.00 -0.55 0.37 0.00 0.00 0.00 0.31 0.00 0.00 0.29 0.00 0.00 -0.76 0.00 0.00 0.35 0.00 0.00 0.35 0.00 0.00 -0.02 0.00 0.00 0.15 0.00 0.00 -0.01 0.00 0.00 -0.70 0.00 0.00 -0.70 0.00 0.04 0.00 0.00 0.18 0.00 0.00 -0.19 0.00 -0.64 -0.23 0.00 0.64 -0.23 0.00 0.29 0.00 0.00 -0.32 0.00 0.00 0.04 0.00 0.00 -0.62 -0.14 0.00 -0.62 0.14 0.00 -0.05 0.00 0.00 0.15 0.00 0.00 0.01 0.00 0.00 -0.56 -0.42 0.00 -0.56 0.42 0.00 0.37 0.00 0.00 0.29 0.00 0.00 -0.81 0.00 0.00 0.19 -0.15 0.00 0.19 0.15 0.00 0.00 0.00 0.00 0.07 0.00 0.00 -0.01 0.00 0.00 -0.35 0.61 0.00 -0.35 -0.61 0.00 0.00 0.00 0.00 0.00 0.10 0.00 0.00 0.00 0.00 0.37 -0.60 0.00 -0.37 -0.60 0.00 298.150 1.00000 1 2 3 4 5 8 6 6 1 1 15.99491 12.00000 12.00000 1.00783 1.00783 42.01056 6.38210 184.79495 191.17699 1.0 1.0E-5 1.1E-4 -1.0E-5 1.0 0.0 -1.1E-4 0.0 1.0 asymmetric 1 13.57136 0.46870 0.45306 282.78156 9.76618 9.44016 81078.5 602.68 726.01 991.94 1394.48 1606.62 1969.49 3032.66 4513.84 4665.27 0.030881 0.034417 0.035361 0.007219 -152.371900 -152.368365 -152.367421 -152.395563 21.597 10.284 59.230 0.000 0.000 0.000 0.889 2.981 37.133 0.889 2.981 20.050 19.819 4.322 2.047 1 0.782 1.429 0.896 2 0.860 1.240 0.647 0.478207e-03 -3.320384 -7.645466 0.765498e+11 10.883944 25.061207 0.831251e-14 -14.080268 -32.421015 1 0.419544e+00 -0.377222 -0.868586 2 0.324374e+00 -0.488954 -1.125858 0.133064e+01 0.124060 0.285658 1 0.115270e+01 0.061716 0.142107 2 0.109600e+01 0.039811 0.091669 0.100000e+01 0.000000 0.000000 0.107027e+08 7.029493 16.186006 0.537516e+04 3.730391 8.589543 000138350 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.7974 -0.0004 0.0059 1.7974 -18.0746 -15.1500 -19.1614 0.0010 0.0126 0.0000 -0.6126 2.3120 -1.6994 0.0010 0.0126 0.0000 2.6622 0.0032 0.0094 0.7793 0.0003 0.0236 -4.1725 0.0003 0.0073 0.0000 -141.2912 -19.6506 -20.2853 -0.0037 0.0481 0.0025 0.0000 0.0138 0.0000 -21.9898 -31.0922 -7.1145 0.0000 0.0129 -0.0005 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Virtual|(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 -152.4027814 8.006E-9 2.733E-4 0.0308812 0.0344165 C01 [X(C2H2O1)] -0.7071585 -0.0007973 0.0017686 -1.3494245 0.0005538 -0.001371 0.0008825 -0.1921414 -0.024474 -0.0003761 -0.0244749 -0.165257 -0.8849693 0.0003848 -0.0007626 0.0003993 -0.279936 0.2474525 -0.0018766 0.2474533 -0.5517397 1.9350363 -0.0007134 0.0015656 -0.0007221 0.2247374 -0.0174256 0.0009005 -0.0174252 0.2438755 0.149659 0.0297342 0.0179441 0.0003852 0.1239683 -0.1028581 0.0010701 -0.1031513 0.2362279 0.1496985 -0.0299595 -0.017376 -0.0009448 0.1233718 -0.1026949 0.0002821 -0.1024019 0.2368933 40.3437571|-0.0139375|13.2325911|0.0213566|1.6733396|11.3945877 0.85769480 -0.00073827 0.02498896 0.00036684 -0.00000922 0.02499821 -0.02472906 0.00000221 -0.00007593 0.80033611 0.00009898 0.02738985 0.01000270 0.00016690 0.44971504 -0.00004515 0.01000268 0.01640286 -0.00015787 0.23266325 0.19415529 -0.83921082 0.00073622 -0.00028637 -0.54683880 -0.00011820 -0.00022025 1.43298420 0.00065438 -0.05155310 -0.00435218 0.00008436 -0.07984852 -0.02725964 -0.00069918 0.12781305 -0.00034018 -0.00435215 -0.04677178 -0.00036460 -0.02725972 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0.00004765 -0.00031770 -0.00003111 0.00005376 -0.00033878 -0.00002513 0.00005720 0.000330875 0.000069977 -0.000003121 -0.000139101 -0.000002629 0.000161735 -0.000848262 -0.000123597 -0.000047647 0.000317705 0.000031114 -0.000053763 0.000338784 0.000025135 -0.000057205 40.0208 AuxInfo=1/0/N:2,3,1/CRV:1.3,2.2,3.1/rA:5O1C3C2HH/rB:;s1s2;s2;s2;/rC:;;;;;