Gaussian 09 GINC-KIMIK2026 CBGUSER 000167013 EM64L-G09RevD.01 9-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 35.453 0 1 AuxInfo=1/0/N:1/rA:2ClH/rB:s1;/rC:;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16430.inp" -scrdir="/scratch/" chk=000167013.chk nprocshared=4 mem=7GB #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 000167013 1 2 35 1 34.9688527 1.0078250 3 1 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 1 2 1.3058 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 2 2 2 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= 78 NPrTT= 323 LenC2= 79 LenP2D= 313. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 20 RedAO= T EigKep= 3.47D-02 NBF= 20 NBsUse= 20 1.00D-06 EigRej= -1.00D+00 NBFU= 20 Using GEDIIS/GDIIS optimizer. local minimum Step number 2 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.27170 R1 2.50322 0.00079 0.00309 0.00000 0.00309 2.50631 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000793 0.000793 0.001349 0.002188 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.153945e-06 Optimization completed. -- Stationary point found. 1 0 0 35.453 AuxInfo=1/0/N:1/rA:2ClH/rB:s1;/rC:;; 0.0000000 302.5678754 302.5678754 -0.77827 -0.42118 -0.28200 -0.28200 -0.01719 0.57351 0.61817 0.61817 0.62291 0.75934 5.83786 5.83790 5.88403 8.49517 217.34812 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V -100.70558 -9.18589 -7.01201 -6.99715 -6.99715 -0.77827 -0.42118 -0.28200 -0.28200 -0.01719 0.57351 0.61817 0.61817 0.62291 0.75934 5.83786 5.83790 5.88403 8.49517 217.34812 0.39718 -0.11684 -0.00168 0.00000 0.00000 0.03443 0.01404 0.00000 0.00000 -0.01018 0.03033 0.00000 0.00000 0.00272 0.01365 0.00000 0.00000 0.00171 0.11097 -1.51503 0.67119 -0.32921 -0.00480 0.00000 0.00000 0.10343 0.04257 0.00000 0.00000 -0.03094 0.08731 0.00000 0.00000 0.00678 0.03985 0.00000 0.00000 0.00622 0.45576 1.83566 0.01157 0.53653 0.00834 0.00000 0.00000 -0.23059 -0.09863 0.00000 0.00000 0.07270 -0.15949 0.00000 0.00000 -0.00176 -0.07798 -0.00001 0.00000 -0.02609 -2.60081 -1.36283 -0.00292 0.57423 0.00806 0.00000 0.00000 -0.35816 -0.14111 0.00000 0.00000 0.10895 -0.54883 -0.00001 0.00000 -0.09160 -0.23757 0.00001 0.00000 0.00680 3.06086 0.91507 0.00090 0.05194 -0.00111 0.00000 0.00000 0.62230 0.23675 0.00000 0.00000 -0.17947 2.13243 0.00004 -0.00001 0.44248 1.02445 -0.00002 0.00001 0.08689 -1.68733 -0.35953 -0.00044 -0.01616 0.00201 0.00000 0.00000 0.45205 0.32995 0.00000 0.00000 -0.64530 -1.96621 -0.00004 0.00000 -0.52145 -1.55365 0.00003 -0.00001 -0.20190 0.86466 0.17884 0.00004 0.00559 -0.41499 0.76124 -0.22191 -0.02633 0.09221 -0.17284 0.14290 0.07724 0.05383 -0.25514 0.04362 -0.08243 -0.09073 0.19368 -0.30628 0.18797 -0.00128 0.00007 -0.00001 -0.00189 0.14066 0.31729 0.82504 0.00892 -0.03125 -0.17482 -0.17873 -0.02618 -0.01825 -0.07218 -0.27939 0.02795 0.03075 -0.32226 -0.24366 -0.06372 0.00043 -0.00002 -0.00007 -0.01050 0.77981 0.34788 -0.26691 0.04949 -0.17328 -0.06045 0.10828 -0.14515 -0.10115 -0.12276 0.07362 0.15490 0.17049 0.16125 -0.11908 -0.35311 0.00240 -0.00013 -0.00002 0.00173 -0.10383 0.18997 -0.05538 -0.00354 0.00691 -0.00815 0.00674 0.00184 0.00966 -0.05797 0.00991 -0.02938 -0.01226 -0.69277 1.09556 -0.68504 0.01502 0.00190 0.00001 -0.00059 0.03519 0.07918 0.20589 0.00120 -0.00234 -0.00824 -0.00843 -0.00062 -0.00327 -0.01640 -0.06348 0.00996 0.00416 1.15269 0.87156 0.23220 -0.00509 -0.00064 0.00004 -0.00324 0.19510 0.08681 -0.06661 0.00666 -0.01299 -0.00285 0.00510 -0.00345 -0.01814 -0.02789 0.01673 0.05522 0.02304 -0.57677 0.42594 1.28687 -0.02821 -0.00357 0.00002 0.00060 -0.01418 0.02517 -0.00734 0.05980 -0.19672 0.36441 -0.30129 -0.17096 -0.20045 1.09190 -0.18669 0.42566 0.36925 0.56580 -0.89477 0.57883 -0.02980 -0.00510 -0.00001 -0.00020 0.00480 0.01049 0.02728 -0.02027 0.06666 0.36858 0.37682 0.05794 0.06794 0.30892 1.19564 -0.14434 -0.12514 -0.94143 -0.71182 -0.19620 0.01010 0.00173 -0.00003 -0.00113 0.02664 0.01150 -0.00882 -0.11238 0.36966 0.12745 -0.22829 0.32127 0.37663 0.52534 -0.31505 -0.79988 -0.69388 0.47107 -0.34788 -1.08737 0.05599 0.00958 -0.00004 -0.00109 0.00294 -0.00406 0.00118 0.02787 -0.14377 0.39667 -0.32796 -0.38878 0.07017 -1.02678 0.17554 -0.57747 -0.55247 -0.20118 0.31816 -0.26500 0.06859 0.01383 0.00001 0.00037 -0.00100 -0.00169 -0.00440 -0.00944 0.04872 0.40120 0.41018 0.13176 -0.02379 -0.29049 -1.12432 0.19578 0.18723 0.33475 0.25312 0.08982 -0.02324 -0.00469 0.00007 0.00206 -0.00553 -0.00186 0.00143 -0.05237 0.27016 0.13873 -0.24850 0.73058 -0.13181 -0.49400 0.29628 1.08517 1.03817 -0.16752 0.12371 0.49785 -0.12888 -0.02599 -0.00002 -0.00077 0.00069 0.00000 0.00000 0.16917 -0.29120 0.00000 0.00000 0.27211 0.27683 0.00002 0.00005 0.85036 -0.97667 0.00002 -0.00001 -0.11915 0.05573 0.00967 0.00012 0.00374 -0.00268 0.00000 0.00000 0.04848 -0.23688 0.00000 0.00000 1.29610 0.17518 -0.00001 -0.00001 -0.21134 1.83527 -0.00004 0.00002 0.28674 -0.23453 -0.04735 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 H 1S|2S 0.74381 1.22409 0.97279 1.01430 1.08144 0.93482 1.79876 1.80278 1.78725 0.22832 0.22838 0.22815 0.86708 0.91377 0.73356 0.94179 1.03622 0.67173 0.49716 0.29379 0.8192 -0.2776 -1.5394 1.7658 -12.9505 -13.6249 -11.0217 -0.2582 -1.4319 0.4852 -0.4181 -1.0925 1.5106 -0.2582 -1.4319 0.4852 -0.7536 0.3190 0.4082 -0.2975 0.0373 0.2066 0.4264 -0.1445 0.5591 0.1349 -14.9620 -14.4712 -14.9172 0.0688 0.3817 0.1191 -0.2238 -0.4150 0.1406 -4.9146 -4.7644 -5.1786 0.0280 0.1960 -0.1586 0 0 35.453 AuxInfo=1/0/N:1/rA:2ClH/rB:s1;/rC:;; 0.0000000 294.0169312 294.0169312 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= 20 20 20 20 20 MxSgAt= 2 MxSgA2= 2. 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 2 2 2 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= 78 NPrTT= 323 LenC2= 79 LenP2D= 312. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 20 RedAO= T EigKep= 3.50D-02 NBF= 20 NBsUse= 20 1.00D-06 EigRej= -1.00D+00 NBFU= 20 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= 20 20 20 20 20 MxSgAt= 2 MxSgA2= 2. 1 Closed 1 0 1 -460.558074443020 -460.561606953041 -0.003532510021 -460.564219945290 -0.002612992250 -460.564580474456 -0.000360529166 -460.564617546216 -0.000037071760 -460.564617677164 -0.000000130948 -460.564684430438 -0.000066753274 -460.564684446173 -0.000000015735 -460.564684446241 -0.000000000068 -460.564684446335 -0.000000000094 -460.564684446339 -0.000000000004 -460.564684446340 -0.000000000001 -460.564684446 12 4.593215328033e+02 -1.108839460439e+03 1.820639352442e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=901598. IVT= 20129 IEndB= 20129 NGot= 939524096 MDV= 939481813 LenX= 939481813 LenY= 939480931 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= 210 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.22292256e-01 -1.09220618e-01 -6.05646393e-01 1 2 17 1 -0.004840328 0.001622274 0.009144348 0.004840328 -0.001622274 -0.009144348 0.009144348 0.006046477 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -460.564816991411 -460.564880415144 -0.000063423734 -460.564881927162 -0.000001512017 -460.564882113236 -0.000000186074 -460.564882113810 -0.000000000575 -460.564882114070 -0.000000000260 -460.564882114079 -0.000000000008 -460.564882114 7 4.592965026280e+02 -1.108628512440e+03 1.819758676595e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=901598. IVT= 20129 IEndB= 20129 NGot= 939524096 MDV= 939481813 LenX= 939481813 LenY= 939480931 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= 210 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 O O O O O O O O O V V V V V V V V V V V -100.706432 -9.186284 -7.012552 -6.997575 -6.997575 -0.774988 -0.419730 -0.281628 -0.281627 -0.024099 0.572897 0.618306 0.618308 0.632289 0.751818 5.837853 5.837892 5.879653 8.492153 217.344295 137.017110 21.396297 20.476112 20.497588 20.497589 2.974163 2.076222 2.356584 2.356586 1.722503 3.436136 3.348669 3.348662 2.169905 3.087064 16.522391 16.522392 16.561543 34.690514 561.523631 4.592965026280D+02 PT38.800S Sat Sep 9 22:31:59 2017 Mulliken charges: 1 1 2 Cl H -0.209048 0.209048 0.00000 -0.77499 -0.41973 -0.28163 -0.28163 -0.02410 0.57290 0.61831 0.61831 0.63229 0.75182 5.83785 5.83789 5.87965 8.49215 217.34429 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V -100.70643 -9.18628 -7.01255 -6.99758 -6.99757 -0.77499 -0.41973 -0.28163 -0.28163 -0.02410 0.57290 0.61831 0.61831 0.63229 0.75182 5.83785 5.83789 5.87965 8.49215 217.34429 0.39718 -0.11684 -0.00165 0.00000 0.00000 0.03455 0.01376 0.00000 0.00000 -0.01003 0.03030 0.00000 0.00000 0.00419 0.01333 0.00000 0.00000 0.00160 0.11097 -1.51502 0.67119 -0.32922 -0.00471 0.00000 0.00000 0.10384 0.04174 0.00000 0.00000 -0.03049 0.08728 0.00000 0.00000 0.01103 0.03892 0.00000 0.00000 0.00580 0.45576 1.83563 0.01157 0.53655 0.00819 0.00000 0.00000 -0.23161 -0.09669 0.00000 0.00000 0.07164 -0.15998 0.00000 0.00000 -0.00997 -0.07607 -0.00001 0.00000 -0.02404 -2.60051 -1.36266 -0.00292 0.57424 0.00791 0.00000 0.00000 -0.35929 -0.13847 0.00000 0.00000 0.10724 -0.54612 -0.00001 0.00000 -0.11674 -0.23212 0.00001 0.00000 0.00523 3.05985 0.91475 0.00090 0.05187 -0.00106 0.00000 0.00000 0.62377 0.23352 0.00000 0.00000 -0.17802 2.11600 0.00004 -0.00002 0.53659 1.00298 -0.00001 0.00000 0.08596 -1.68468 -0.35895 -0.00043 -0.01604 0.00193 0.00000 0.00000 0.45722 0.32012 0.00000 0.00000 -0.61307 -1.93574 -0.00003 0.00001 -0.60197 -1.51660 0.00002 0.00000 -0.19584 0.85714 0.17730 0.00004 0.00549 -0.41502 0.78793 -0.08889 -0.02542 0.09197 -0.17051 0.14567 0.07798 0.05617 -0.25497 -0.04468 -0.08295 -0.08840 0.20729 -0.29723 0.18806 -0.00116 0.00007 -0.00001 -0.00186 0.14067 0.17201 0.86706 0.00862 -0.03117 -0.17767 -0.17588 -0.02643 -0.01904 0.02593 -0.28740 0.02812 0.02996 -0.31093 -0.25793 -0.06374 0.00040 -0.00002 -0.00007 -0.01032 0.77982 0.38831 -0.20371 0.04778 -0.17283 -0.05869 0.10924 -0.14655 -0.10553 -0.14037 0.02806 0.15586 0.16612 0.16641 -0.11166 -0.35335 0.00219 -0.00012 -0.00002 0.00170 -0.10383 0.19662 -0.02218 -0.00342 0.00689 -0.00800 0.00683 0.00185 0.01061 -0.05789 -0.01015 -0.02940 -0.01181 -0.74153 1.06324 -0.68465 0.01420 0.00183 0.00001 -0.00058 0.03519 0.04292 0.21636 0.00116 -0.00234 -0.00833 -0.00825 -0.00063 -0.00360 0.00589 -0.06526 0.00996 0.00400 1.11223 0.92265 0.23206 -0.00481 -0.00062 0.00004 -0.00319 0.19509 0.09690 -0.05083 0.00643 -0.01295 -0.00275 0.00512 -0.00348 -0.01993 -0.03187 0.00637 0.05524 0.02219 -0.59530 0.39943 1.28641 -0.02667 -0.00344 0.00002 0.00058 -0.01415 0.02604 -0.00294 0.05785 -0.19634 0.35944 -0.30709 -0.17221 -0.21354 1.09110 0.19121 0.42819 0.35856 0.60564 -0.86841 0.57780 -0.02864 -0.00495 -0.00001 -0.00020 0.00480 0.00568 0.02865 -0.01960 0.06654 0.37456 0.37077 0.05836 0.07238 -0.11099 1.22990 -0.14514 -0.12152 -0.90842 -0.75358 -0.19584 0.00971 0.00168 -0.00003 -0.00110 0.02659 0.01283 -0.00673 -0.10870 0.36895 0.12373 -0.23028 0.32362 0.40121 0.60068 -0.12009 -0.80460 -0.67378 0.48621 -0.32624 -1.08566 0.05381 0.00931 -0.00003 -0.00106 0.00292 -0.00421 0.00047 0.02777 -0.14534 0.39136 -0.33435 -0.38022 0.09453 -1.02600 -0.17981 -0.57776 -0.53971 -0.21535 0.30878 -0.26373 0.06657 0.01345 0.00001 0.00036 -0.00099 -0.00092 -0.00463 -0.00941 0.04925 0.40781 0.40368 0.12885 -0.03205 0.10436 -1.15652 0.19582 0.18291 0.32301 0.26795 0.08939 -0.02256 -0.00456 0.00006 0.00200 -0.00549 -0.00207 0.00109 -0.05218 0.27312 0.13472 -0.25072 0.71449 -0.17758 -0.56485 0.11293 1.08567 1.01418 -0.17289 0.11600 0.49554 -0.12509 -0.02528 -0.00002 -0.00072 0.00066 0.00000 0.00000 0.16308 -0.29008 0.00000 0.00000 0.27587 0.24348 0.00000 0.00001 0.84835 -0.98653 0.00001 0.00000 -0.11028 0.05091 0.00879 0.00011 0.00361 -0.00260 0.00000 0.00000 0.04846 -0.24009 0.00000 0.00000 1.25890 0.17074 0.00000 0.00000 -0.19321 1.81972 -0.00002 0.00000 0.27658 -0.22531 -0.04555 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 H 1S|2S 0.74381 1.22408 0.97290 1.01425 1.08179 0.93606 1.79870 1.80280 1.78697 0.22837 0.22841 0.22825 0.86559 0.91346 0.72872 0.94324 1.03648 0.67660 0.48727 0.30224 Mulliken charges: 1 1 2 Cl H -0.210499 0.210499 0.00000 3.22051437e-01 -1.09138926e-01 -6.05195440e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.8186 -0.2774 -1.5383 1.7644 -12.9653 -13.6458 -11.0194 -0.2605 -1.4446 0.4896 -0.4218 -1.1023 1.5241 -0.2605 -1.4446 0.4896 -0.6224 0.2761 0.1363 -0.2549 0.0212 0.1177 0.4872 -0.1651 0.4790 0.1383 -15.0349 -14.5074 -15.0149 0.0745 0.4130 0.1275 -0.2396 -0.4278 0.1450 -4.9333 -4.7809 -5.2164 0.0284 0.2102 -0.1667 0 -460.5648821 2.831E-9 4.582E-4 -0.3136195,-0.8195213,1.1331408,-0.1936916,-1.0740425,0.3639815 C*V [C*(H1Cl1)] 0.3220514 -0.1091389 -0.6051954 @ -0.000354833 0.000105478 0.000702084 0.000354833 -0.000105478 -0.000702084 35.453 AuxInfo=1/0/N:1/rA:2ClH/rB:s1;/rC:;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000167013 EM64L-G09RevD.01 9-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 1 C*V[C*(HCl)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 35.453 0 1 AuxInfo=1/0/N:1/rA:2ClH/rB:s1;/rC:;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16613.inp" -scrdir="/scratch/" chk=000167013-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 000167013 1 2 35 1 34.9688527 1.0078250 3 1 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| 0.000676 0.000448 0.001310 0.000868 0.000450 0.000300 0.001800 0.001200 NO NO YES YES -1.165840e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 6.7912581570 20 40 20 9 9 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 2 2 2 1.00e+00 60 F 0 0 35.453 AuxInfo=1/0/N:1/rA:2ClH/rB:s1;/rC:;; ClH C*V 4 C2V 4 C1 1 0 0 35.453 AuxInfo=1/0/N:1/rA:2ClH/rB:s1;/rC:;; 0.0000000 294.0167682 294.0167682 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= 78 NPrTT= 323 LenC2= 79 LenP2D= 312. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 20 RedAO= T EigKep= 6.99D-02 NBF= 12 0 4 4 NBsUse= 20 1.00D-06 EigRej= -1.00D+00 NBFU= 12 0 4 4 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= 20 20 20 20 20 MxSgAt= 2 MxSgA2= 2. 1 = 1.78D-01 ExpMax= 4.09D+04 ExpMxC= 6.18D+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)|(PI)|(PI)|(SG)|(SG)|(PI)|(PI)|Virtual|(SG)|(SG)|(PI)|(PI)|(SG)|(SG)|(PI)|(PI)|(SG)|(SG)|(SG) Closed 1 0 1 -460.558140486035 -460.561768605300 -0.003628119266 -460.564386451827 -0.002617846527 -460.564845525665 -0.000459073838 -460.564883352423 -0.000037826758 -460.564883488752 -0.000000136329 -460.564879753548 0.000003735204 -460.564879777903 -0.000000024355 -460.564879778361 -0.000000000457 -460.564879778573 -0.000000000212 -460.564879778584 -0.000000000012 -460.564879778584 0.000000000000 -460.564879779 12 4.592964824750e+02 -1.108628483552e+03 1.819758631418e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in symmetry-blocked form, NReq=902798. IVT= 20209 IEndB= 20209 NGot= 939524096 MDV= 939495429 LenX= 939495429 LenY= 939494547 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= 210 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= 2. Will process 3 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11 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= 939524052 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in symmetry-blocked form, NReq=881770. 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= 210 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 6 vectors produced by pass 0 Test12= 1.10D-15 1.11D-08 XBig12= 1.35D+01 3.66D+00. AX will form 6 AO Fock derivatives at one time. 6 vectors produced by pass 1 Test12= 1.10D-15 1.11D-08 XBig12= 1.02D+00 4.98D-01. 6 vectors produced by pass 2 Test12= 1.10D-15 1.11D-08 XBig12= 1.24D-02 1.00D-01. 6 vectors produced by pass 3 Test12= 1.10D-15 1.11D-08 XBig12= 2.66D-05 3.53D-03. 2 vectors produced by pass 4 Test12= 1.10D-15 1.11D-08 XBig12= 7.44D-10 1.21D-05. 1 vectors produced by pass 5 Test12= 1.10D-15 1.11D-08 XBig12= 6.54D-14 1.24D-07. InvSVY: IOpt=1 It= 1 EMax= 2.22D-16 Solved reduced A of dimension 27 with 6 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 5.99 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 2.357 0.000 2.357 0.000 0.000 13.241 2.488 0.000 2.488 0.000 0.000 21.654 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7.900S Sat Sep 9 22:32:15 2017 -100.70643 -9.18629 -7.01255 -6.99758 -6.99758 -0.77499 -0.41973 -0.28163 -0.28163 -0.02410 0.57290 0.61831 0.61831 0.63229 0.75182 5.83786 5.83786 5.87964 8.49214 217.34429 1-SG. Mulliken charges: 1 1 2 Cl H -0.210499 0.210499 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Cl 0.000000 0.00000 1-SG. -9.46427150e-17 1.41603360e-18 -6.94183103e-01 2.35692633e+00 -2.05626135e-11 2.35692633e+00 5.64998701e-11 -1.47373036e-11 1.32414109e+01 -101.4023 -101.4023 -0.0037 -0.0037 -0.0019 2638.3670 1 SG 2638.3670 1.0360 4.2490 0.2029 17 1 0.00 0.00 0.03 0.00 0.00 -1.00 298.150 1.00000 1 2 17 1 34.96885 1.00783 35.97668 0.00000 6.13823 6.13823 0.0 -0.17132 0.98521 0.0 0.98521 0.17132 1.0 0.0 0.0 1 15780.9 3796.02 0.006011 0.008371 0.009315 -0.011933 -460.558869 -460.556509 -460.555564 -460.576813 5.253 4.969 44.720 0.000 0.000 0.000 0.889 2.981 36.671 0.592 1.987 8.050 3.772 0.001 0.000 0.308092e+06 5.488681 12.638155 0.179217e+09 8.253379 19.004106 0.171911e-02 -2.764696 -6.365949 0.100000e+01 0.000001 0.000003 0.100000e+01 0.000000 0.000000 0.848178e+07 6.928487 15.953430 0.211296e+02 1.324890 3.050673 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 0.0000 -1.7644 1.7644 -13.7341 -13.7341 -10.3888 0.0000 0.0000 0.0000 -1.1151 -1.1151 2.2302 0.0000 0.0000 0.0000 0.0000 0.0000 -2.3437 0.0000 0.0000 -0.2780 0.0000 0.0000 -0.2780 0.0000 -14.4186 -14.4186 -14.6344 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -4.8062 -5.3994 -5.3994 0.0000 0.0000 0.0000 (SG)|(SG)|(SG)|(PI)|(PI)|(SG)|(SG)|(PI)|(PI)|Virtual|(SG)|(SG)|(PI)|(PI)|(SG)|(SG)|(PI)|(PI)|(SG)|(SG)|(SG) 0 1-SG -460.5648798 1.156E-9 4.478E-4 0.0060106 0.0083711 C*V [C*(H1Cl1)] 0.3220539 -0.1091411 -0.6051939 -0.2146172 -0.021275 -0.1179711 -0.021275 -0.2701856 0.0399793 -0.1179711 0.0399793 -0.0557079 0.2146172 0.021275 0.1179711 0.021275 0.2701856 -0.0399793 0.1179711 -0.0399793 0.0557079 4.6996283|-0.7939202|2.6259786|-4.4023336|1.4919105|10.6296567 0.05524222 -0.01885026 0.00600700 -0.10452579 0.03542283 0.19604048 -0.05524222 0.01885026 0.10452579 0.05524222 0.01885026 -0.00600700 -0.03542283 -0.01885026 0.00600700 0.10452579 -0.03542283 -0.19604048 -0.10452579 0.03542283 0.19604048 0.00035987 -0.00012196 -0.00067625 -0.00035987 0.00012196 0.00067625 -0.000359868 0.000121956 0.000676252 0.000359868 -0.000121956 -0.000676252 35.453 AuxInfo=1/0/N:1/rA:2ClH/rB:s1;/rC:;;