Gaussian 09 GINC-KIMIK2133 CBGUSER 000018199 EM64L-G09RevD.01 27-Apr-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 44.0095 0 1 AuxInfo=1/0/N:3,2,1/rA:7OOCHHHH/rB:s1;s1;s3;s3;s3;s2;/rC:;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29063.inp" -scrdir="/scratch/" chk=000018199.chk nprocshared=8 mem=31GB #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 000018199 1 2 3 4 5 6 7 16 16 12 1 1 1 1 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 1 1 1 1 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 1 1 2 3 3 3 2 3 7 4 5 6 1.4538 1.4192 0.9725 1.0939 1.093 1.094 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 2 1 1 1 1 4 4 5 1 2 3 3 3 3 3 3 3 7 4 5 6 5 6 6 105.2363 95.8788 110.1407 108.5817 110.1684 108.8989 110.1255 108.8859 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 3 2 2 2 1 1 1 1 2 3 3 3 7 4 5 6 -99.6367 -60.485 -179.6461 61.1925 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 28 100 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 7 7 7 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= 351 NPrTT= 1786 LenC2= 351 LenP2D= 1504. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 38 RedAO= T EigKep= 1.25D-02 NBF= 38 NBsUse= 38 1.00D-06 EigRej= -1.00D+00 NBFU= 38 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 28 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00094 0.01296 0.10175 0.10462 0.15367 0.16034 0.16575 0.19086 0.24253 0.34363 0.34482 0.35136 0.38843 0.44055 0.55721 RFO step: Lambda=-8.51732571D-07. 1 2 3 0.00126795 0.00000166 0.00000000 0.00000214 0.00000136 0.00000136 R1 R2 R3 R4 R5 R6 A1 A2 A3 A4 A5 A6 A7 A8 D1 D2 D3 D4 2.91986 2.75595 1.88567 2.09026 2.08793 2.08997 1.80323 1.71381 1.94091 1.81140 1.94157 1.92083 1.92358 1.92288 -3.11565 -1.07172 -3.13628 1.07961 -0.00049 0.00034 0.00018 -0.00007 0.00004 0.00000 0.00006 -0.00025 -0.00002 -0.00021 -0.00003 0.00016 0.00004 0.00005 -0.00001 0.00001 -0.00005 0.00002 -0.00121 0.00042 0.00030 -0.00018 0.00020 0.00006 0.00154 0.00009 0.00015 -0.00063 0.00020 0.00058 -0.00006 -0.00026 0.01114 -0.00032 -0.00072 -0.00015 -0.00035 0.00043 0.00002 -0.00006 -0.00011 -0.00001 -0.00073 -0.00081 -0.00008 -0.00059 -0.00042 0.00066 0.00022 0.00019 -0.01279 -0.00100 -0.00141 -0.00109 -0.00156 0.00086 0.00031 -0.00024 0.00009 0.00005 0.00081 -0.00072 0.00006 -0.00122 -0.00022 0.00124 0.00016 -0.00007 -0.00165 -0.00133 -0.00212 -0.00123 2.91830 2.75680 1.88598 2.09003 2.08803 2.09002 1.80404 1.71308 1.94098 1.81018 1.94135 1.92207 1.92374 1.92281 -3.11730 -1.07304 -3.13840 1.07837 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000485 0.000172 0.002469 0.001268 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.419722e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 1 1 2 3 3 3 2 3 7 4 5 6 1.5451 1.4584 0.9979 1.1061 1.1049 1.106 -DE/DX = -0.0005|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 2 1 1 1 1 4 4 5 1 2 3 3 3 3 3 3 3 7 4 5 6 5 6 6 103.3175 98.1939 111.2062 103.7854 111.2439 110.0554 110.2131 110.173 -DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001 D1 D2 D3 3 2 2 1 1 1 2 3 3 7 4 5 -178.5135 -61.4048 -179.6953 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001 1 0 0 0 0 0 0 0 44.0095 AuxInfo=1/0/N:3,2,1/rA:7OOCHHHH/rB:s1;s1;s3;s3;s3;s2;/rC:;;;;;;; 0.000000 1.453769 0.000000 1.419155 2.282942 0.000000 2.068713 2.519099 1.093863 0.000000 2.048744 3.250812 1.093046 1.779276 0.000000 2.069130 2.525703 1.093962 1.793535 1.779211 0.000000 1.829955 0.972465 2.639105 3.144326 3.545570 2.549620 0.000000 41.8241465 10.6283228 9.2425581 -0.61566 -0.48169 -0.42381 -0.41283 -0.37053 -0.32134 -0.24006 -0.21578 -0.03158 0.04639 0.10165 0.13177 0.18084 0.18271 0.23671 0.24971 0.34266 0.55432 0.59932 0.64157 0.69134 0.72524 0.80456 0.83171 0.88628 0.97575 1.05255 1.06164 1.51906 1.59397 22.50050 41.39977 41.44301 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 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 -18.81290 -18.80983 -9.93867 -1.04683 -0.84109 -0.61566 -0.48169 -0.42381 -0.41283 -0.37053 -0.32134 -0.24006 -0.21578 -0.03158 0.04639 0.10165 0.13177 0.18084 0.18271 0.23671 0.24971 0.34266 0.55432 0.59932 0.64157 0.69134 0.72524 0.80456 0.83171 0.88628 0.97575 1.05255 1.06164 1.51906 1.59397 22.50050 41.39977 41.44301 0.58054 -0.00066 0.00000 -0.09334 0.08382 0.05417 -0.02247 0.00417 -0.02439 0.01181 -0.03289 0.02222 -0.00903 -0.04666 0.02622 0.02927 0.00281 -0.00115 -0.00152 0.00046 0.00066 0.02894 0.01730 0.03196 0.01859 -0.00785 -0.00260 -0.00011 0.00328 -0.00817 -0.02162 0.00347 -0.00070 0.06095 0.13480 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-0.96863 2.17951 0.06943 0.60300 -0.03812 -0.19650 0.03627 0.03542 -0.00011 -0.00012 -0.00058 0.01169 -0.03535 0.13858 0.00257 0.02359 0.20766 0.08887 -0.17524 -0.02185 0.01598 0.07921 0.03402 0.04338 -0.02566 -0.05513 0.13449 0.00772 -0.10084 -0.08756 -0.01131 -0.09066 -0.20915 -0.02948 -0.01010 -0.23157 0.04151 0.12126 0.50763 0.57301 -1.19702 0.31690 0.02328 0.02913 0.01002 0.01009 -0.00047 0.00028 0.00332 -0.00282 0.01498 0.03657 -0.01139 0.02899 0.10968 0.09149 -0.15081 -0.09260 0.03308 0.13195 0.33652 0.08664 -1.04441 -0.71594 1.98288 0.05386 -0.77575 -0.73835 -0.24125 -0.35791 -0.85441 -0.20085 -0.49106 1.04062 -1.02468 -0.38705 -0.83703 -0.94800 1.96445 -0.24799 0.62997 -0.14963 -0.03720 0.04527 -0.00015 -0.00010 -0.00071 0.01298 -0.03083 0.13418 -0.06206 -0.19078 -0.04661 0.08500 0.14694 0.04255 0.11313 -0.03108 -0.00824 0.01726 -0.05967 -0.09505 -0.10488 0.04802 0.04258 -0.04387 -0.10746 -0.07429 -0.21214 -0.07618 -0.03011 0.00798 -0.19991 0.46457 0.82621 0.62745 0.83907 0.26008 0.15585 0.03506 0.00481 0.01388 -0.00042 -0.00033 0.00450 0.00600 0.01076 0.01886 -0.02712 -0.13142 -0.01415 0.03706 0.12511 0.02663 0.19251 -0.11789 0.34448 -0.22907 -1.49350 -1.28032 -1.35518 0.24851 0.29593 -0.24879 -0.32271 -0.59639 -0.38120 -0.18051 0.36337 0.08284 -1.04818 -0.95610 -1.17865 -1.11537 -1.70429 0.35278 0.05980 -0.19655 0.02465 0.03366 -0.00008 0.00015 -0.00029 0.09051 0.14309 0.08117 0.18612 -0.05135 0.00393 -0.15809 -0.02627 0.05061 0.10126 0.01095 0.14700 -0.08041 0.07988 0.03152 0.01584 0.05012 0.05652 0.00679 0.08769 -0.17587 -0.16570 0.45408 0.14170 -0.05462 -0.30701 1.10489 -0.42466 -0.12036 -0.17917 -0.54811 0.35867 0.01414 -0.02398 0.00697 0.00029 0.00139 0.00071 -0.00464 0.02276 0.03151 0.11925 -0.03563 0.01623 -0.11383 0.03016 0.01610 0.09469 0.17095 1.24173 -0.79854 0.49377 -0.03379 -0.07928 0.13376 0.29832 0.27582 0.00812 0.30267 0.18122 0.36974 0.51958 0.56725 -0.22718 -1.24400 1.17626 0.06449 -0.13431 -0.16365 -0.05818 -0.02624 -0.07366 -0.02809 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 H 1S 2S 5 H 1S 2S 6 H 1S 2S 7 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 H 1S|2S|5 H 1S|2S|6 H 1S|2S|7 H 1S|2S 1.13265 0.85901 0.98038 0.91410 0.85323 1.04349 1.42942 0.13548 0.33952 0.50929 1.13266 0.85906 0.98362 0.93319 1.02228 1.20956 1.10736 0.32966 0.43450 0.32638 1.17431 0.81434 0.75902 0.63430 0.80859 0.88301 0.97523 0.09638 0.14303 0.20183 0.51619 0.24628 0.51277 0.25777 0.51958 0.27975 0.50140 0.14139 1.3590 -1.1127 -1.8468 2.5486 -16.1368 -19.8238 -16.6619 -0.2162 2.8713 0.3360 1.4041 -2.2830 0.8789 -0.2162 2.8713 0.3360 -2.5323 2.8921 -0.0974 -1.1066 1.7798 -3.2689 -3.9493 -0.2917 0.4022 -0.7146 -122.5835 -41.2219 -22.4210 5.5800 4.0777 2.0641 -0.4144 0.7726 -0.1728 -27.3575 -23.2198 -10.1579 0.7192 -0.1557 0.3358 0 0 0 0 0 0 0 44.0095 AuxInfo=1/0/N:3,2,1/rA:7OOCHHHH/rB:s1;s1;s3;s3;s3;s2;/rC:;;;;;;; 0.000000 1.545124 0.000000 1.458384 2.356356 0.000000 2.125422 2.596836 1.106120 0.000000 2.028690 3.309883 1.104886 1.811763 0.000000 2.125768 2.601458 1.105965 1.814390 1.812936 0.000000 1.955147 0.997851 3.144127 3.464970 3.952317 3.454995 0.000000 40.1831267 9.8707284 8.3592167 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= 38 38 38 38 38 MxSgAt= 7 MxSgA2= 7. 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 7 7 7 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 7 7 7 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 7 7 7 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 7 7 7 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 7 7 7 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 7 7 7 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 7 7 7 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= 351 NPrTT= 1786 LenC2= 351 LenP2D= 1491. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 38 RedAO= T EigKep= 1.33D-02 NBF= 38 NBsUse= 38 1.00D-06 EigRej= -1.00D+00 NBFU= 38 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= 38 38 38 38 38 MxSgAt= 7 MxSgA2= 7. 1 Closed 1 0 1 -190.579964208680 -190.595182860815 -0.015218652136 -190.619380956556 -0.024198095740 -190.569751768632 0.049629187923 -190.621153581824 -0.051401813191 -190.626759376297 -0.005605794473 -190.626764841602 -0.000005465305 -190.626766242533 -0.000001400931 -190.626766228579 0.000000013954 -190.626766250261 -0.000000021682 -190.626766250766 -0.000000000506 -190.626766250992 -0.000000000226 -190.626766250997 -0.000000000004 -190.626766250996 0.000000000000 -190.626766251 14 1.901587631766e+02 -6.116027912623e+02 1.496843141441e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1159023. IVT= 23428 IEndB= 23428 NGot= 4160749568 MDV= 4160451230 LenX= 4160451230 LenY= 4160449345 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= 741 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.34667763e-01 -4.37751019e-01 -7.26595432e-01 1 2 3 4 5 6 7 8 8 6 1 1 1 1 0.016508024 0.043840416 0.007916365 -0.024121857 -0.017293600 0.014144327 0.017694662 -0.014507909 0.002985272 0.001849646 -0.006816703 0.005283952 0.003249285 0.008453529 0.000250005 0.003043409 -0.008404647 -0.007312204 -0.018223170 -0.005271087 -0.023267717 0.043840416 0.015530565 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -190.634500970757 -190.635512491882 -0.001011521125 -190.635491309616 0.000021182266 -190.635525437579 -0.000034127963 -190.635528362318 -0.000002924739 -190.635528550736 -0.000000188418 -190.635543150958 -0.000014600222 -190.635543153708 -0.000000002750 -190.635543154290 -0.000000000582 -190.635543154819 -0.000000000528 -190.635543155084 -0.000000000265 -190.635543155088 -0.000000000004 -190.635543155089 0.000000000000 -190.635543155 13 1.898346584932e+02 -6.055008995467e+02 1.469607744454e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1159023. IVT= 23428 IEndB= 23428 NGot= 4160749568 MDV= 4160451230 LenX= 4160451230 LenY= 4160449345 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= 741 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 35 36 37 38 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 -18.813879 -18.804885 -9.941151 -0.993322 -0.835903 -0.605413 -0.462661 -0.403757 -0.398933 -0.359492 -0.296450 -0.287237 -0.189678 -0.070892 0.046986 0.090449 0.125068 0.180686 0.182244 0.244958 0.254701 0.322961 0.552992 0.604844 0.628879 0.724253 0.737881 0.778500 0.854016 0.930183 0.974975 1.047576 1.063031 1.411503 1.622960 22.492621 41.374732 41.434585 29.119648 29.120170 15.958508 2.590163 2.798264 1.751854 1.825264 2.059345 1.184453 1.466628 2.404400 2.044747 2.593885 3.329821 1.462862 1.802157 1.244563 1.224434 1.100454 1.226536 1.200869 2.328660 2.324126 2.800190 2.561382 2.387493 2.608329 2.810889 3.176846 2.839971 2.518583 2.506336 2.565621 4.738294 4.911520 57.392133 105.855989 105.851050 1.898346584932D+02 PT205.300S 2017-04-27T13:54:56.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 O O C H H H H -0.196571 -0.338269 -0.490031 0.237533 0.229461 0.200671 0.357206 0.00000 -0.60541 -0.46266 -0.40376 -0.39893 -0.35949 -0.29645 -0.28724 -0.18968 -0.07089 0.04699 0.09045 0.12507 0.18069 0.18224 0.24496 0.25470 0.32296 0.55299 0.60484 0.62888 0.72425 0.73788 0.77850 0.85402 0.93018 0.97498 1.04758 1.06303 1.41150 1.62296 22.49262 41.37473 41.43459 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 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 -18.81388 -18.80488 -9.94115 -0.99332 -0.83590 -0.60541 -0.46266 -0.40376 -0.39893 -0.35949 -0.29645 -0.28724 -0.18968 -0.07089 0.04699 0.09045 0.12507 0.18069 0.18224 0.24496 0.25470 0.32296 0.55299 0.60484 0.62888 0.72425 0.73788 0.77850 0.85402 0.93018 0.97498 1.04758 1.06303 1.41150 1.62296 22.49262 41.37473 41.43459 0.58057 0.00000 0.00000 -0.09523 0.08482 0.05553 0.02319 0.02295 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O O C H H H H -0.209108 -0.369558 -0.466851 0.228266 0.225035 0.227891 0.364324 0.00000 1.81034260e-01 4.40633492e-02 6.90518711e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4601 0.1120 0.0176 0.4739 -12.0311 -19.7123 -18.6999 -2.0857 1.4101 -0.3281 4.7833 -2.8978 -1.8855 -2.0857 1.4101 -0.3281 -14.4669 8.4558 11.2687 -1.0860 5.6531 0.2121 -3.0317 2.1865 3.9257 1.0528 -113.6664 -45.1717 -30.5248 -0.0114 -1.5306 -0.6309 -0.8046 -8.0505 -1.3293 -29.5570 -26.9820 -12.1672 -0.5762 -3.2576 -1.8474 0 -190.6355432 3.288E-9 2.301E-4 3.5562917,-2.1544776,-1.4018141,-1.5506538,1.0483928,-0.2439381 C01 [X(C1H4O2)] 0.1810343 0.0440633 0.0069052 @ -0.000646347 -0.000039078 -0.000114712 0.000457005 0.000047284 0.000069481 0.000381369 -0.000386553 0.000278449 -0.000062943 0.000023160 -0.000081085 -0.000056776 0.000137499 -0.000101363 -0.000022344 0.000009972 -0.000016172 -0.000049965 0.000207716 -0.000034598 44.0095 AuxInfo=1/0/N:3,2,1/rA:7OOCHHHH/rB:s1;s1;s3;s3;s3;s2;/rC:;;;;;;; Gaussian 09 GINC-KIMIK2124 CBGUSER 000018199 EM64L-G09RevD.01 27-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 15 C1[X(CH4O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 44.0095 0 1 AuxInfo=1/0/N:3,2,1/rA:7OOCHHHH/rB:s1;s1;s3;s3;s3;s2;/rC:;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16189.inp" -scrdir="/scratch/" chk=000018199-Freq.chk nprocshared=8 mem=31GB #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 000018199 1 2 3 4 5 6 7 16 16 12 1 1 1 1 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 1 1 1 1 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| 0.000620 0.000224 0.031457 0.010475 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.909325e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 78.0699255972 38 88 38 13 13 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 7 7 7 1.00e+00 60 F 0 0 0 0 0 0 0 44.0095 AuxInfo=1/0/N:3,2,1/rA:7OOCHHHH/rB:s1;s1;s3;s3;s3;s2;/rC:;;;;;;; 0.000000 1.545124 0.000000 1.458384 2.356356 0.000000 2.125422 2.596835 1.106119 0.000000 2.028690 3.309883 1.104886 1.811763 0.000000 2.125768 2.601458 1.105965 1.814390 1.812936 0.000000 1.955147 0.997851 3.144127 3.464970 3.952317 3.454996 0.000000 CH4O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 44.0095 AuxInfo=1/0/N:3,2,1/rA:7OOCHHHH/rB:s1;s1;s3;s3;s3;s2;/rC:;;;;;;; 40.1831334 9.8707287 8.3592172 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= 351 NPrTT= 1786 LenC2= 351 LenP2D= 1491. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 38 RedAO= T EigKep= 1.33D-02 NBF= 38 NBsUse= 38 1.00D-06 EigRej= -1.00D+00 NBFU= 38 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= 38 38 38 38 38 MxSgAt= 7 MxSgA2= 7. 1 Closed 1 0 1 -190.592619611035 -190.600962123663 -0.008342512627 -190.618867180019 -0.017905056356 -190.563636124344 0.055231055674 -190.631231684139 -0.067595559794 -190.635535045723 -0.004303361584 -190.635563615646 -0.000028569923 -190.635563986479 -0.000000370832 -190.635542674089 0.000021312389 -190.635542676223 -0.000000002134 -190.635542675778 0.000000000445 -190.635542676920 -0.000000001142 -190.635542677107 -0.000000000187 -190.635542677113 -0.000000000006 -190.635542677113 0.000000000000 -190.635542677 15 1.898346785068e+02 -6.055009163592e+02 1.469607695781e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=1159087. IVT= 23492 IEndB= 23492 NGot= 4160749568 MDV= 4160451166 LenX= 4160451166 LenY= 4160449281 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= 741 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= 7. Will process 8 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111 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= 4160749456 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=1136068. 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= 741 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 24 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 21 vectors produced by pass 0 Test12= 1.35D-15 4.17D-09 XBig12= 3.50D+01 3.43D+00. AX will form 21 AO Fock derivatives at one time. 21 vectors produced by pass 1 Test12= 1.35D-15 4.17D-09 XBig12= 7.75D+00 8.03D-01. 21 vectors produced by pass 2 Test12= 1.35D-15 4.17D-09 XBig12= 1.51D-02 3.69D-02. 21 vectors produced by pass 3 Test12= 1.35D-15 4.17D-09 XBig12= 1.36D-06 3.02D-04. 8 vectors produced by pass 4 Test12= 1.35D-15 4.17D-09 XBig12= 1.35D-10 4.22D-06. 2 vectors produced by pass 5 Test12= 1.35D-15 4.17D-09 XBig12= 5.17D-15 1.71D-08. InvSVY: IOpt=1 It= 1 EMax= 1.99D-15 Solved reduced A of dimension 94 with 24 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 21.09 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 30.251 -1.213 19.451 0.081 0.056 13.577 48.381 -8.248 35.558 0.108 0.104 18.148 (Enter /mnt/data/applications/G09/g09/l716.exe) PT36.300S 2017-04-27T13:55:23.000+02:00 -18.81388 -18.80488 -9.94115 -0.99332 -0.83590 -0.60541 -0.46266 -0.40376 -0.39893 -0.35949 -0.29645 -0.28724 -0.18968 -0.07089 0.04699 0.09045 0.12506 0.18068 0.18224 0.24495 0.25470 0.32296 0.55299 0.60485 0.62888 0.72426 0.73787 0.77851 0.85402 0.93018 0.97497 1.04757 1.06303 1.41150 1.62296 22.49261 41.37473 41.43458 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 O O C H H H H -0.209105 -0.369548 -0.466826 0.228255 0.225026 0.227877 0.364321 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 O O C -0.209105 -0.005227 0.214333 0.00000 -1.80616531e-01 4.17412656e-02 1.98273950e-02 3.02512001e+01 -1.21312550e+00 1.94510786e+01 8.08077492e-02 5.60217697e-02 1.35771523e+01 -14.7615 -0.0006 -0.0005 0.0001 7.2307 25.7127 78.0039 231.0963 386.6927 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 77.9092 231.0860 386.6925 798.3469 966.2506 1110.7464 1117.2353 1305.3584 1407.3891 1422.9264 1487.2205 2965.7107 3063.8002 3094.3669 3513.4980 1.1039 1.1994 3.1719 6.4434 6.8092 1.3241 1.2565 1.2788 1.1312 1.0538 1.0541 1.0281 1.1056 1.1017 1.0678 0.0039 0.0377 0.2795 2.4196 3.7456 0.9625 0.9240 1.2839 1.3201 1.2571 1.3736 5.3277 6.1145 6.2152 7.7661 187.0333 7.3194 21.1062 9.2977 18.9537 4.5829 0.4954 51.1901 2.7073 12.4778 11.8016 37.6843 56.6870 19.6117 11.0542 8 8 6 1 1 1 1 0.00 0.00 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1878.12 2024.92 2047.27 2139.78 4266.99 4408.12 4452.10 5055.13 0.052281 0.056925 0.057869 0.026053 -190.583262 -190.578617 -190.577673 -190.609490 35.721 13.249 66.963 0.000 0.000 0.000 0.889 2.981 37.532 0.889 2.981 22.099 33.944 7.287 7.333 1 0.599 1.964 3.943 2 0.653 1.793 1.870 3 0.755 1.499 1.013 0.103862e-11 -11.983542 -27.593124 0.115830e+13 12.063820 27.777973 0.526824e-23 -23.278335 -53.600347 1 0.264422e+01 0.422298 0.972378 2 0.851911e+00 -0.069606 -0.160273 3 0.465370e+00 -0.332202 -0.764923 0.587526e+01 0.769027 1.770750 1 0.319108e+01 0.503938 1.160360 2 0.148780e+01 0.172545 0.397300 3 0.118306e+01 0.073006 0.168103 0.100000e+01 0.000000 0.000000 0.130799e+08 7.116604 16.386586 0.150726e+05 4.178190 9.620637 000018199 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4591 0.1061 0.0504 0.4739 -11.8929 -19.5777 -19.0034 2.2665 0.1013 0.0188 4.9318 -2.7530 -2.1787 2.2665 0.1013 0.0188 12.2586 0.5277 0.0305 0.4372 4.8061 0.1779 0.5288 -0.6205 -0.0068 0.0248 -111.1505 -42.9127 -22.6143 2.2767 0.4150 -0.0437 0.0306 0.0401 0.0019 -28.6183 -28.2750 -10.4704 0.0312 0.0301 1.3665 (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 -190.6355427 2.68E-9 2.237E-4 0.0522806 0.0569253 C01 [X(C1H4O2)] 0.1810194 0.0440695 0.0069034 -0.1330618 0.1717809 0.0139809 0.1301673 -0.295534 0.022802 0.0182138 0.0315008 -0.3051045 -0.4539439 -0.140604 0.0104637 -0.1499933 -0.1187442 -0.0630102 0.0087139 -0.0624785 -0.3919714 0.3220726 -0.112218 0.0035432 -0.1918067 0.3095351 -0.0272255 0.0116803 -0.0141598 0.3590532 0.0554545 0.0032904 0.0331642 0.0865113 0.0147882 0.1250693 -0.0121569 0.1166188 -0.1266449 -0.0329169 -0.0804129 -0.0220436 -0.0735341 -0.0042981 -0.0000632 -0.0224042 -0.0011811 0.1327857 0.0453515 0.0454629 0.0164549 0.1334413 -0.0308907 -0.1053879 0.0458193 -0.1265593 -0.0735741 0.197044 0.1127008 -0.0555633 0.0652141 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