Gaussian 09 GINC-KIMIK2132 CBGUSER 000010039 EM64L-G09RevD.01 17-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 60.0751 0 1 AuxInfo=1/0/N:3,2,1/CRV:1.2,2.1,3.1/rA:3S1O1C2/rB:;s1s2;/rC:;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31669.inp" -scrdir="/scratch/" chk=000010039.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 000010039 1 2 3 32 16 12 31.9720718 15.9949146 12.0000000 0 0 0 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 1 2 3 3 1.5904 1.1761 estimate D2E/DX2|estimate D2E/DX2 A1 A2 1 1 3 3 2 2 -3 -2 -1 -2 180.0133 estimate D2E/DX2|estimate D2E/DX2 180.0 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 3 3 3 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= 1238 LenC2= 248 LenP2D= 1002. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 38 RedAO= T EigKep= 9.34D-03 NBF= 38 NBsUse= 38 1.00D-06 EigRej= -1.00D+00 NBFU= 38 Using GEDIIS/GDIIS optimizer. local minimum Step number 3 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.04654 0.53577 0.91859 R1 R2 A1 A2 3.03881 2.27319 3.14193 3.14159 -0.00043 0.00031 0.00000 0.00000 0.00005 0.00011 0.00000 0.00000 -0.00083 0.00021 0.00000 0.00000 -0.00078 0.00032 0.00000 0.00000 3.03803 2.27351 3.14193 3.14159 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000427 0.000264 0.000413 0.000277 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.164596e-07 Optimization completed. -- Stationary point found. 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0.00008 -0.14498 0.00000 0.00000 0.00000 0.00000 0.00000 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ 0.74110 1.22728 0.97803 1.00917 1.09868 0.83350 1.78886 1.80310 1.80310 0.21384 0.21015 0.21015 0.56177 0.75731 0.75731 0.22662 0.78568 0.78568 1.13261 0.85901 1.00376 0.79497 1.10467 1.12972 1.12972 0.15424 0.35883 0.35883 1.17469 0.81396 0.84376 0.40456 0.96630 0.76852 0.76852 0.06861 0.18669 0.18669 -0.5234 0.0001 0.0000 0.5234 -25.4005 -23.2363 -23.2363 0.0005 0.0000 0.0000 -1.4428 0.7214 0.7214 0.0005 0.0000 0.0000 26.5728 -0.0003 0.0000 11.7821 -0.0006 0.0000 11.7821 -0.0001 0.0000 0.0000 -229.9764 -25.3683 -25.3683 0.0041 0.0000 0.0022 0.0000 0.0000 0.0000 -44.5759 -44.5759 -8.4561 0.0000 0.0000 0.0007 0 0 0 60.0751 AuxInfo=1/0/N:3,2,1/CRV:1.2,2.1,3.1/rA:3S1O1C2/rB:;s1s2;/rC:;;; 0.000000 2.810987 0.000000 1.608069 1.202919 0.000000 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= 3 MxSgA2= 3. 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 3 3 3 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 3 3 3 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= 1238 LenC2= 246 LenP2D= 997. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 38 RedAO= T EigKep= 9.89D-03 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= 3 MxSgA2= 3. 1 Closed 1 0 1 -511.137876588298 -510.971689649083 0.166186939215 -511.063699118005 -0.092009468922 -511.190117200655 -0.126418082650 -511.184336606000 0.005780594655 -511.180208257308 0.004128348692 -511.191309084199 -0.011100826891 -511.192322809561 -0.001013725362 -511.192329562579 -0.000006753017 -511.192329900616 -0.000000338037 -511.192353338447 -0.000023437831 -511.192353352361 -0.000000013914 -511.192353308534 0.000000043828 -511.192353355918 -0.000000047385 -511.192353356281 -0.000000000362 -511.192353356378 -0.000000000097 -511.192353356379 -0.000000000001 -511.192353356 17 5.098198093766e+02 -1.367900404763e+03 2.688648325828e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1158847. IVT= 23420 IEndB= 23420 NGot= 4160749568 MDV= 4160451238 LenX= 4160451238 LenY= 4160449353 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. -2.05940571e-01 3.01596973e-05 1.05251616e-15 1 2 3 16 8 6 -0.015818054 0.000009363 0.000000000 0.050247355 0.000005482 0.000000000 -0.034429301 -0.000014845 0.000000000 0.050247355 0.020977196 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -511.193833712326 -511.193834370165 -0.000000657840 -511.193818789279 0.000015580886 -511.193846426694 -0.000027637415 -511.193848217707 -0.000001791013 -511.193848484877 -0.000000267170 -511.193848493455 -0.000000008578 -511.193848493458 -0.000000000003 -511.193848493458 0.000000000000 -511.193848493 9 5.096758929338e+02 -1.365360644602e+03 2.676874538285e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1158847. IVT= 23420 IEndB= 23420 NGot= 4160749568 MDV= 4160451238 LenX= 4160451238 LenY= 4160449353 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. (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 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 -88.133068 -18.865651 -10.061805 -7.734602 -5.758284 -5.748020 -5.748020 -1.059870 -0.774556 -0.490370 -0.428645 -0.428645 -0.423545 -0.277081 -0.277081 -0.080112 -0.080112 -0.004345 0.192961 0.251014 0.251014 0.317743 0.450923 0.525538 0.525538 0.540611 0.687266 0.687266 0.688917 0.787482 1.521838 5.054410 5.054410 5.138892 7.222304 22.314067 41.393432 191.436518 121.096190 29.116860 15.952119 18.391584 17.449109 17.467831 17.467831 2.829776 2.345573 2.706576 1.793135 1.793135 2.360026 2.034101 2.034101 2.266016 2.266016 2.580842 1.216662 1.204349 1.204349 1.777788 3.108287 2.706217 2.706217 2.417969 2.601918 2.601877 4.157026 3.014970 4.951823 13.843049 13.843049 13.936131 29.653037 57.401800 105.847821 495.008091 5.096758929338D+02 PT120.300S 2017-04-17T04:37:38.000+02:00 Mulliken charges: 1 1 2 3 S O C 0.208671 -0.026363 -0.182308 0.00000 -5.74802 -5.74802 -1.05987 -0.77456 -0.49037 -0.42864 -0.42864 -0.42355 -0.27708 -0.27708 -0.08011 -0.08011 -0.00435 0.19296 0.25101 0.25101 0.31774 0.45092 0.52554 0.52554 0.54061 0.68727 0.68727 0.68892 0.78748 1.52184 5.05441 5.05441 5.13889 7.22230 22.31407 41.39343 191.43652 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|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 -88.13307 -18.86565 -10.06180 -7.73460 -5.75828 -5.74802 -5.74802 -1.05987 -0.77456 -0.49037 -0.42864 -0.42864 -0.42355 -0.27708 -0.27708 -0.08011 -0.08011 -0.00435 0.19296 0.25101 0.25101 0.31774 0.45092 0.52554 0.52554 0.54061 0.68727 0.68727 0.68892 0.78748 1.52184 5.05441 5.05441 5.13889 7.22230 22.31407 41.39343 191.43652 0.39616 0.00000 0.00000 -0.11461 0.00190 0.00000 0.00000 0.00120 0.02691 0.01488 0.00001 0.00000 0.01708 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0.40850 -0.10688 -0.17071 0.00010 -0.00014 0.00147 0.00133 0.00112 0.00000 0.00000 0.23084 -0.30513 -0.11500 0.00023 0.00000 0.41732 0.00000 0.00003 0.00000 0.00000 -0.17011 0.45096 -0.00021 0.00000 -0.65950 -0.26317 0.00075 0.00000 0.83730 0.00339 0.00000 -0.67524 0.06283 -0.46037 -0.00001 0.00000 -0.21562 -0.11739 -0.02887 -0.01902 -0.02070 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00028 -0.00006 -0.00002 0.00000 0.48441 -0.00001 -0.00027 0.00000 0.14276 0.71791 0.00000 -0.00059 -0.00006 -0.80196 -0.00004 0.00021 0.00010 0.09273 0.00000 -0.00025 0.05116 0.00000 0.00036 0.00005 0.00008 0.03259 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00028 0.00000 0.00000 0.00000 0.00000 0.00001 0.48441 0.00000 0.14276 0.00000 0.00000 0.71791 0.00000 0.00000 0.00004 -0.80196 0.00000 0.00000 0.00000 0.09273 0.00000 0.00000 0.05116 0.00000 0.00000 0.00000 0.00000 0.03259 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00049 0.00222 0.00459 -0.00716 -0.00074 0.00000 0.00000 -0.03249 -0.04359 0.14924 0.00004 0.00000 -0.02766 0.00000 -0.00006 -0.00004 0.00000 -0.08359 2.39135 0.00036 0.00000 1.48636 0.61084 -0.00019 0.00000 -0.34996 -0.00335 0.00000 0.90847 2.65845 -1.99446 0.00005 0.00000 0.01652 0.50254 -0.20825 -0.22039 0.10390 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00175 0.00001 0.00000 -0.00001 0.11504 0.00000 -0.00005 0.00000 0.06960 0.42754 0.00000 -0.00053 -0.00003 1.36679 0.00006 -0.00021 -0.00006 -0.41965 0.00000 0.00042 -0.99206 0.00000 -0.00478 0.00100 0.00022 -0.14159 0.00000 0.00002 0.00007 -0.00003 0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00175 0.00000 0.00000 0.00000 0.00000 0.00000 0.11504 0.00000 0.06960 0.00000 0.00000 0.42754 0.00000 0.00000 -0.00006 1.36679 0.00000 0.00000 0.00000 -0.41965 0.00000 0.00000 -0.99207 0.00000 0.00000 0.00000 0.00000 -0.14159 0.00000 0.00000 0.00000 0.00000 0.00000 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ 0.74111 1.22726 0.97828 1.00897 1.10310 0.83223 1.78828 1.80303 1.80303 0.21379 0.21023 0.21023 0.55571 0.75513 0.75513 0.23125 0.78782 0.78782 1.13267 0.85896 1.00582 0.81024 1.08294 1.12888 1.12888 0.16618 0.36822 0.36822 1.17476 0.81397 0.84377 0.41352 0.95322 0.75634 0.75634 0.06395 0.19035 0.19035 Mulliken charges: 1 1 2 3 S O C 0.207628 -0.051024 -0.156603 0.00000 -2.59024960e-01 4.14187615e-05 -1.11568328e-15 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.6584 0.0001 0.0000 0.6584 -25.3559 -23.3299 -23.3299 0.0007 0.0000 0.0000 -1.3507 0.6753 0.6753 0.0007 0.0000 0.0000 26.4565 0.0000 0.0000 11.8424 -0.0010 0.0000 11.8424 0.0000 0.0000 0.0000 -235.7368 -25.5267 -25.5267 0.0047 0.0000 0.0018 0.0000 0.0000 0.0000 -45.7396 -45.7396 -8.5089 0.0000 0.0000 0.0006 0 -511.1938485 3.691E-10 3.032E-4 -1.0042034,0.5021017,0.5021017,0.0005367,0.,0. CS [SG(C1O1S1)] -0.259025 0.0000414 0. @ 0.000427314 0.000013938 0.000000000 0.000311660 0.000018526 0.000000000 -0.000738974 -0.000032464 0.000000000 60.0751 AuxInfo=1/0/N:3,2,1/CRV:1.2,2.1,3.1/rA:3S1O1C2/rB:;s1s2;/rC:;;; Gaussian 09 GINC-KIMIK2097 CBGUSER 000010039 EM64L-G09RevD.01 17-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 2 C*V[C*(SCO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 60.0751 0 1 AuxInfo=1/0/N:3,2,1/CRV:1.2,2.1,3.1/rA:3S1O1C2/rB:;s1s2;/rC:;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6477.inp" -scrdir="/scratch/" chk=000010039-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 000010039 1 2 3 32 16 12 31.9720718 15.9949146 12.0000000 0 0 0 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| 0.000738 0.000303 0.000567 0.000249 0.000450 0.000300 0.001800 0.001200 NO NO YES YES -2.832105e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 76.8034348406 38 84 38 15 15 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 3 3 3 1.00e+00 60 F 0 0 0 60.0751 AuxInfo=1/0/N:3,2,1/CRV:1.2,2.1,3.1/rA:3S1O1C2/rB:;s1s2;/rC:;;; 0.000000 2.810988 0.000000 1.608069 1.202919 0.000000 COS C*V 4 C2V 4 C1 1 0 0 0 60.0751 AuxInfo=1/0/N:3,2,1/CRV:1.2,2.1,3.1/rA:3S1O1C2/rB:;s1s2;/rC:;;; 0.0000000 5.7066212 5.7066212 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= 1238 LenC2= 246 LenP2D= 997. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 38 RedAO= T EigKep= 1.98D-02 NBF= 22 0 8 8 NBsUse= 38 1.00D-06 EigRej= -1.00D+00 NBFU= 22 0 8 8 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= 3 MxSgA2= 3. 1 = 1.15D-01 ExpMax= 3.57D+04 ExpMxC= 5.40D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. : IExCor= 1009 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 (SG)|(SG)|(SG)|(SG)|(SG)|(PI)|(PI)|(SG)|(SG)|(SG)|(PI)|(PI)|(SG)|(PI)|(PI) (PI)|(PI)|(SG)|(SG)|(PI)|(PI)|(SG)|(SG)|(SG)|(PI)|(PI)|(PI)|(PI)|(SG)|(SG)|(SG)|(PI)|(PI)|(SG)|(SG)|(SG)|(SG)|(SG) Closed 1 0 1 -511.136126624503 -510.931814672830 0.204311951673 -511.035779245787 -0.103964572957 -511.190304950203 -0.154525704416 -511.183296038348 0.007008911855 -511.182410162018 0.000885876330 -511.193145872451 -0.010735710433 -511.193834436788 -0.000688564338 -511.193839384742 -0.000004947954 -511.193839610802 -0.000000226060 -511.193848484068 -0.000008873266 -511.193848496547 -0.000000012479 -511.193848449776 0.000000046771 -511.193848500016 -0.000000050240 -511.193848500568 -0.000000000552 -511.193848500691 -0.000000000122 -511.193848500693 -0.000000000002 -511.193848501 17 5.096758911666e+02 -1.365360614694e+03 2.676874401861e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in symmetry-blocked form, NReq=1161797. IVT= 23558 IEndB= 23558 NGot= 2818572288 MDV= 2818459712 LenX= 2818459712 LenY= 2818457827 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 Petite list used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 3. Will process 4 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Using symmetry in CPHF. 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= 2818572216 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in symmetry-blocked form, NReq=1137891. 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 Petite list used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 12 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 9 vectors produced by pass 0 Test12= 2.87D-15 8.33D-09 XBig12= 1.87D+02 9.22D+00. AX will form 9 AO Fock derivatives at one time. 9 vectors produced by pass 1 Test12= 2.87D-15 8.33D-09 XBig12= 9.94D+01 4.79D+00. 9 vectors produced by pass 2 Test12= 2.87D-15 8.33D-09 XBig12= 9.20D-01 5.24D-01. 9 vectors produced by pass 3 Test12= 2.87D-15 8.33D-09 XBig12= 3.00D-03 1.75D-02. 9 vectors produced by pass 4 Test12= 2.87D-15 8.33D-09 XBig12= 5.34D-06 8.47D-04. 3 vectors produced by pass 5 Test12= 2.87D-15 8.33D-09 XBig12= 3.78D-09 2.39D-05. 2 vectors produced by pass 6 Test12= 2.87D-15 8.33D-09 XBig12= 3.63D-13 1.73D-07. InvSVY: IOpt=1 It= 1 EMax= 2.22D-16 Solved reduced A of dimension 50 with 9 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 23.32 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 10.953 0.000 10.953 0.000 0.000 48.044 13.813 0.000 13.813 0.000 0.000 164.305 (Enter /mnt/data/applications/G09/g09/l716.exe) PT19S 2017-04-17T04:37:44.000+02:00 -88.13307 -18.86565 -10.06180 -7.73460 -5.75828 -5.74802 -5.74802 -1.05987 -0.77456 -0.49037 -0.42864 -0.42864 -0.42355 -0.27708 -0.27708 -0.08011 -0.08011 -0.00435 0.19296 0.25101 0.25101 0.31774 0.45092 0.52554 0.52554 0.54061 0.68727 0.68727 0.68892 0.78748 1.52184 5.05441 5.05441 5.13889 7.22230 22.31407 41.39343 191.43652 1-SG. Mulliken charges: 1 1 2 3 S O C 0.207628 -0.051024 -0.156603 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 S O C 0.207628 -0.051024 -0.156603 0.00000 1-SG. -4.34400830e-26 -1.32494037e-21 -2.59026024e-01 1.09527878e+01 -7.45079776e-12 1.09527878e+01 -1.82995520e-10 1.31227216e-10 4.80444869e+01 -4.8735 -4.8735 -0.0037 -0.0031 -0.0031 463.9090 463.9090 804.0098 1972.3175 1 2 3 4 PI|PI|SG|SG 463.9085 463.9085 804.0098 1972.3175 13.0340 13.0340 19.6940 13.1017 1.6527 1.6527 7.5008 30.0283 0.7150 0.7150 1.2455 458.6082 16 8 6 0.12 -0.08 0.00 0.33 -0.22 0.00 -0.76 0.50 0.00 0.08 0.12 0.00 0.22 0.33 0.00 -0.50 -0.76 0.00 0.00 0.00 0.53 0.00 0.00 -0.73 0.00 0.00 -0.44 0.00 0.00 0.08 0.00 0.00 0.50 0.00 0.00 -0.86 298.150 1.00000 1 2 3 16 8 6 31.97207 15.99491 12.00000 59.96699 0.00000 316.25390 316.25390 0.0 1.0 0.0 0.0 0.0 1.0 1.0 0.0 0.0 1 22155.7 667.46 667.46 1156.79 2837.72 0.008439 0.011381 0.012326 -0.014183 -511.185410 -511.182467 -511.181523 -511.208031 7.142 8.286 55.792 0.000 0.000 0.000 0.889 2.981 38.194 0.592 1.987 15.883 5.661 3.318 1.715 1 0.821 1.330 0.755 2 0.821 1.330 0.755 0.333967e+07 6.523704 15.021384 0.254220e+11 10.405211 23.958883 0.168073e-03 -3.774503 -8.691115 1 0.365454e+00 -0.437167 -1.006615 2 0.365454e+00 -0.437167 -1.006615 0.127939e+01 0.107003 0.246385 1 0.111932e+01 0.048954 0.112721 2 0.111932e+01 0.048954 0.112721 0.100000e+01 0.000000 0.000000 0.182526e+08 7.261324 16.719815 0.108864e+04 3.036884 6.992683 000010039 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 0.0000 -0.6584 0.6584 -23.3299 -23.3299 -25.8850 0.0000 0.0000 0.0000 0.8517 0.8517 -1.7034 0.0000 0.0000 0.0000 0.0000 0.0000 -4.4270 0.0000 0.0000 2.4683 0.0000 0.0000 2.4683 0.0000 -25.5267 -25.5267 -217.9482 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -8.5089 -39.9895 -39.9895 0.0000 0.0000 0.0000 (PI)|(PI)|(SG)|(SG)|(PI)|(PI)|(SG)|(SG)|(PI)|(PI)|(SG)|(PI)|(PI)|(SG)|(SG)|(SG)|(PI)|(PI)|(SG)|(SG)|(SG)|(SG)|(SG) (SG)|(SG)|(SG)|(SG)|(SG)|(PI)|(PI)|(SG)|(SG)|(SG)|(PI)|(PI)|(SG)|(PI)|(PI) 0 1-SG -511.1938485 4.291E-9 3.027E-4 0.0084387 0.0113815 C*V [C*(S1C1O1)] -0.259026 0.0000057 0. -0.5949999 0.0000135 0. 0.0000135 0.0179717 0. 0. 0. 0.0179717 -1.4126075 0.000029 0. 0.000029 -0.0898463 0. 0. 0. -0.0898463 2.0076074 -0.0000425 0. -0.0000425 0.0718746 0. 0. 0. 0.0718746 48.0444868|-0.0008144|10.9527878|0.|0.|10.9527878 0.42010600 -0.00000892 0.01371363 0. 0. 0.01371363 -0.02818744 0.00000102 0. 0.87913859 0.00000102 0.01824225 0. -0.00001877 0.02421172 0. 0. 0.01824225 0. 0. 0.02421172 -0.39191857 0.00000790 0. -0.85095115 0.00001775 0. 1.24286972 0.00000790 -0.03195589 0. 0.00001775 -0.04245398 0. -0.00002565 0.07440986 0. 0. -0.03195589 0. 0. -0.04245398 0. 0. 0.07440986 -0.00042745 0. 0. -0.00031097 0. 0. 0.00073842 -0.00000002 0. 0.000427445 -0.000000009 0.000000000 0.000310975 -0.000000007 0.000000000 -0.000738420 0.000000016 0.000000000 60.0751 AuxInfo=1/0/N:3,2,1/CRV:1.2,2.1,3.1/rA:3S1O1C2/rB:;s1s2;/rC:;;;