Gaussian 09 GINC-KIMIK2023 CBGUSER 000069938 EM64L-G09RevD.01 10-Jun-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 127.52689999999998 0 1 AuxInfo=1/0/N:6,1,4,5,3,2/E:(3,4)/CRV:3.1,4.1/rA:9ClSOO1O1CHHH/rB:s1;s2;s2;s2;s3;s6;s6;s6;/rC:;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31752.inp" -scrdir="/scratch/" chk=000069938.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 000069938 1 2 3 4 5 6 7 8 9 35 32 16 16 16 12 1 1 1 34.9688527 31.9720718 15.9949146 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 1 1 1 0.0000000 0.0000000 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 R7 R8 1 2 2 2 3 6 6 6 2 3 4 5 6 7 8 9 2.0477 1.6328 1.4486 1.4488 1.4192 1.0935 1.0929 1.0937 estimate D2E/DX2|estimate D2E/DX2|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 A9 A10 A11 A12 A13 1 1 1 3 3 4 2 3 3 3 7 7 8 2 2 2 2 2 2 3 6 6 6 6 6 6 3 4 5 4 5 5 6 7 8 9 8 9 9 105.1642 104.6751 104.675 109.3764 109.372 122.1105 118.7567 110.1804 108.5711 110.2225 108.8803 110.0277 108.9195 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D5 D6 1 4 5 2 2 2 2 2 2 3 3 3 3 3 3 6 6 6 6 6 6 7 8 9 171.9372 60.0023 -76.1299 -63.404 177.4406 58.2127 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 37 100 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 9 9 9 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= 1275 NPrTT= 6019 LenC2= 1210 LenP2D= 4097. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 82 RedAO= T EigKep= 8.66D-03 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Using GEDIIS/GDIIS optimizer. local minimum Step number 26 out of a maximum of 37 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00217 0.00412 0.07487 0.09843 0.10978 0.11641 0.11839 0.16060 0.16590 0.16861 0.19918 0.20702 0.23721 0.28070 0.30140 0.34454 0.34561 0.34906 0.37759 0.49541 0.95578 RFO step: Lambda=-1.90085574D-07. 1 2 3 0.00249255 0.00000360 0.00000000 0.00000298 0.00000014 0.00000014 R1 R2 R3 R4 R5 R6 R7 R8 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 D1 D2 D3 D4 D5 D6 4.56242 3.47365 3.03556 3.01624 2.79522 2.08804 2.08528 2.08483 1.72079 1.85905 1.92108 1.92978 1.84210 2.14488 1.98642 1.93174 1.78663 1.94774 1.91853 1.94514 1.92810 1.15817 -0.78497 -3.14022 -1.13378 3.10550 1.04327 -0.00015 0.00002 0.00002 -0.00012 0.00001 -0.00001 -0.00001 -0.00002 0.00007 -0.00003 -0.00006 0.00002 -0.00011 0.00012 -0.00001 0.00001 -0.00001 -0.00003 0.00001 0.00001 0.00002 0.00003 0.00003 -0.00004 0.00000 -0.00001 -0.00001 -0.00194 0.00031 -0.00006 -0.00012 -0.00049 -0.00008 0.00002 0.00008 0.00040 0.00032 -0.00067 -0.00042 -0.00045 0.00075 0.00019 0.00017 0.00009 0.00011 0.00030 -0.00026 -0.00037 0.00136 0.00095 0.00066 -0.00351 -0.00398 -0.00365 -0.00020 -0.00007 0.00002 -0.00014 0.00047 0.00003 -0.00004 -0.00005 0.00029 -0.00016 -0.00021 0.00013 -0.00010 0.00010 -0.00009 -0.00004 -0.00009 -0.00016 -0.00004 0.00019 0.00013 0.00098 0.00098 0.00083 -0.00049 -0.00037 -0.00039 -0.00214 0.00024 -0.00004 -0.00026 -0.00002 -0.00005 -0.00002 0.00003 0.00069 0.00016 -0.00088 -0.00030 -0.00056 0.00086 0.00009 0.00013 -0.00001 -0.00005 0.00026 -0.00007 -0.00024 0.00234 0.00193 0.00149 -0.00400 -0.00435 -0.00404 4.56027 3.47389 3.03551 3.01598 2.79521 2.08798 2.08526 2.08486 1.72148 1.85922 1.92019 1.92948 1.84154 2.14574 1.98652 1.93187 1.78662 1.94769 1.91879 1.94507 1.92786 1.16051 -0.78303 -3.13874 -1.13778 3.10115 1.03923 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000149 0.000055 0.005818 0.002492 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.866106e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 1 2 2 2 3 6 6 6 2 3 4 5 6 7 8 9 2.4143 1.8382 1.6063 1.5961 1.4792 1.1049 1.1035 1.1032 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 1 1 1 3 3 4 2 3 3 3 7 7 8 2 2 2 2 2 2 3 6 6 6 6 6 6 3 4 5 4 5 5 6 7 8 9 8 9 9 98.5942 106.5159 110.0695 110.5682 105.5443 122.8928 113.8136 110.6806 102.3665 111.5974 109.9237 111.4485 110.4718 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 1 4 5 2 2 2 2 2 3 3 3 3 3 6 6 6 6 6 7 8 66.3582 -44.9753 -179.9216 -64.961 177.932 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 127.52689999999998 AuxInfo=1/0/N:6,1,4,5,3,2/E:(3,4)/CRV:3.1,4.1/rA:9ClSOO1O1CHHH/rB:s1;s2;s2;s2;s3;s6;s6;s6;/rC:;;;;;;;;; 0.000000 2.047671 0.000000 2.933972 1.632802 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41.40499 41.42977 41.47029 191.28703 217.37198 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -100.74515 -88.39448 -18.84509 -18.81199 -18.81182 -9.98579 -9.22707 -7.99588 -7.05381 -7.03838 -7.03786 -6.01456 -6.01320 -6.01238 -1.16197 -1.02666 -1.02527 -0.83753 -0.72400 -0.59804 -0.55120 -0.50639 -0.47382 -0.44205 -0.44050 -0.38646 -0.34485 -0.33679 -0.32862 -0.32699 -0.30615 -0.29402 -0.28703 -0.14938 -0.05153 0.00283 0.05858 0.07130 0.09849 0.14285 0.15792 0.20783 0.21139 0.29387 0.39111 0.42334 0.46269 0.47891 0.53997 0.55159 0.55695 0.57198 0.58053 0.64013 0.69422 0.71828 0.71937 0.74959 0.78098 0.79317 0.83040 0.94626 0.96242 1.03562 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1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 H 1S|2S|8 H 1S|2S|9 H 1S|2S 0.74391 1.22391 0.97485 1.01164 1.11028 0.89068 1.78736 1.79674 1.80326 0.22834 0.22734 0.22683 0.72735 0.85000 0.93496 0.65910 0.82424 0.96022 0.74100 1.22745 0.97530 1.00679 1.19205 0.38431 1.79814 1.79821 1.80109 0.20847 0.20839 0.20711 0.72424 0.72359 0.76376 0.51895 0.46295 0.25966 1.13235 0.85935 0.94223 0.92466 0.95137 1.15738 1.34034 0.15812 0.42984 0.49568 1.13263 0.85893 0.97099 1.00326 1.21444 1.19432 0.97119 0.44503 0.40628 0.26203 1.13263 0.85892 0.97235 1.00037 1.21288 1.10028 1.06433 0.44105 0.33992 0.32445 1.17427 0.81441 0.75170 0.66408 0.71307 0.96131 0.99595 0.05514 0.18579 0.17717 0.51356 0.22959 0.50920 0.22312 0.51462 0.23696 3.1938 0.8791 -0.0335 3.3127 -41.0959 -52.4788 -54.6147 -1.1619 0.0526 -0.1281 8.3005 -3.0823 -5.2182 -1.1619 0.0526 -0.1281 56.8210 -15.7589 -1.2106 13.9016 -2.4018 0.3031 16.1731 -0.4275 1.9864 0.9392 -555.4670 -217.3823 -173.0090 45.7400 -6.7180 36.3497 0.0547 -1.5319 3.1891 -130.9412 -129.0993 -67.9677 -0.6429 -3.4702 9.5828 0 0 0 0 0 0 0 0 0 127.52689999999998 AuxInfo=1/0/N:6,4,5,3,2;1/E:(2,3);/CRV:2.1,3.1,5.3;/rA:9Cl0S3OO1O1CHHH/rB:;s2;s2;s2;s3;s6;s6;s6;/rC:;;;;;;;;; 0.000000 2.414329 0.000000 3.245650 1.838175 0.000000 3.257970 1.606347 2.834425 0.000000 3.319848 1.596127 2.738434 2.812963 0.000000 3.571808 2.786121 1.479169 3.195651 4.068831 0.000000 2.991245 3.040637 2.136174 3.503843 4.413155 1.104942 0.000000 4.474056 3.694998 2.026018 4.207781 4.764218 1.103484 1.808192 0.000000 4.072573 3.007819 2.146257 2.833735 4.399556 1.103242 1.824704 1.812840 0.000000 2.3091709 1.9630613 1.4719432 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= 79 79 79 79 79 MxSgAt= 9 MxSgA2= 9. 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 9 9 9 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 9 9 9 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 9 9 9 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 9 9 9 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 9 9 9 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 9 9 9 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 9 9 9 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 9 9 9 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 9 9 9 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 9 9 9 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 9 9 9 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 9 9 9 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 9 9 9 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 9 9 9 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 9 9 9 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 9 9 9 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 9 9 9 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 9 9 9 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 9 9 9 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 9 9 9 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 9 9 9 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 9 9 9 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 9 9 9 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 9 9 9 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 9 9 9 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= 1275 NPrTT= 6019 LenC2= 1197 LenP2D= 3976. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 82 RedAO= T EigKep= 1.25D-02 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 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= 80 80 80 80 80 MxSgAt= 9 MxSgA2= 9. 1 Closed 1 0 1 -1122.49846028184 -1122.26621811046 0.232242171375 -1122.73331095205 -0.467092841590 -1122.76247383795 -0.029162885897 -1122.95549130751 -0.193017469559 -1122.95776814098 -0.002276833473 -1122.96590292750 -0.008134786515 -1122.96682461602 -0.000921688527 -1122.96686424935 -0.000039633330 -1122.96686815843 -0.000003909075 -1122.96681020129 0.000057957137 -1122.96681030507 -0.000000103779 -1122.96681025622 0.000000048849 -1122.96681031896 -0.000000062738 -1122.96681032318 -0.000000004215 -1122.96681032412 -0.000000000941 -1122.96681032413 -0.000000000010 -1122.96681032415 -0.000000000026 -1122.96681032415 0.000000000002 -1122.96681032 19 1.121209961770e+03 -3.510677786782e+03 8.419385592134e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=6734282. IVT= 39724 IEndB= 39724 NGot= 939524096 MDV= 933692467 LenX= 933692467 LenY= 933685302 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= 3403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.25652851e+00 3.45869609e-01 -1.31932343e-02 1 2 3 4 5 6 7 8 9 17 16 8 8 8 6 1 1 1 -0.064580012 0.066175086 -0.008187475 0.011758896 0.047087488 -0.009573376 0.024284971 0.075835405 -0.021393295 0.005946142 -0.059366239 0.161168560 -0.010361781 -0.109021292 -0.129934926 0.028327524 -0.018033915 0.007569126 0.003151099 -0.002719911 0.007363689 -0.002199326 0.006746360 -0.002518567 0.003672487 -0.006702982 -0.004493736 0.161168560 0.053632934 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1123.05774888908 -1123.05780586299 -0.000056973913 -1123.05773057685 0.000075286146 -1123.05780319182 -0.000072614970 -1123.05780930094 -0.000006109122 -1123.05785944925 -0.000050148313 -1123.05785928076 0.000000168489 -1123.05785895104 0.000000329718 -1123.05785951415 -0.000000563108 -1123.05785954444 -0.000000030290 -1123.05785955332 -0.000000008875 -1123.05785955363 -0.000000000310 -1123.05785955393 -0.000000000307 -1123.05785955395 -0.000000000012 -1123.05785955396 -0.000000000012 -1123.05785955 15 1.119598824285e+03 -3.432266037325e+03 8.043497095359e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=6734282. IVT= 39724 IEndB= 39724 NGot= 939524096 MDV= 933692467 LenX= 933692467 LenY= 933685302 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= 3403 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 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.723296 -88.362847 -18.864341 -18.848800 -18.847359 -9.988183 -9.200241 -7.953062 -7.026892 -7.012671 -7.012223 -5.973293 -5.971577 -5.969859 -1.057713 -0.976756 -0.962456 -0.758618 -0.694793 -0.628191 -0.515139 -0.482157 -0.471565 -0.438830 -0.429927 -0.384067 -0.324743 -0.319276 -0.316568 -0.310946 -0.299750 -0.291636 -0.286493 -0.224427 -0.141486 -0.083164 -0.018577 0.025377 0.090981 0.136443 0.144898 0.209752 0.210789 0.268088 0.359471 0.412258 0.434275 0.476404 0.525981 0.547963 0.575474 0.586709 0.593161 0.649263 0.676180 0.688524 0.702587 0.713673 0.780746 0.792916 0.848246 0.888176 0.931766 1.035003 1.050285 1.289333 1.317006 1.530535 4.942786 4.972019 5.004638 5.848356 5.856399 5.877361 7.068187 8.509034 22.446090 41.319249 41.329629 41.397568 191.264555 217.359269 137.017417 121.098524 29.118189 29.117663 29.117986 15.958246 21.400354 18.407888 20.480703 20.499383 20.500047 17.469248 17.476221 17.479741 2.643602 2.725578 2.906849 3.076571 2.355554 2.723633 2.082672 2.131117 2.482278 1.311435 1.617392 2.131395 2.297105 2.337616 2.369110 2.365663 2.255323 2.406158 2.438754 3.266937 3.375493 3.293073 3.026632 2.015831 1.322872 1.223597 1.161649 1.236407 1.361693 2.285919 2.717457 2.977112 2.598520 2.824103 2.911579 2.829099 2.990292 2.561296 2.545163 2.753418 3.098043 3.135927 2.705983 2.759937 2.994941 2.915824 2.938872 2.825847 2.949826 2.607943 2.615073 4.863037 4.812038 5.055296 13.814502 13.846691 13.878408 16.512091 16.515531 16.534930 29.602301 34.686123 57.391747 105.858288 105.857603 105.850111 495.065863 561.557051 1.119598824285D+03 PT620.400S 2017-06-10T15:47:25.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 Cl S O O O C H H H 0.019007 0.998525 -0.391315 -0.459097 -0.447176 -0.492901 0.256857 0.267683 0.248418 0.00000 -9.98818 -9.20024 -7.95306 -7.02689 -7.01267 -7.01222 -5.97329 -5.97158 -5.96986 -1.05771 -0.97676 -0.96246 -0.75862 -0.69479 -0.62819 -0.51514 -0.48216 -0.47157 -0.43883 -0.42993 -0.38407 -0.32474 -0.31928 -0.31657 -0.31095 -0.29975 -0.29164 -0.28649 -0.22443 -0.14149 -0.08316 -0.01858 0.02538 0.09098 0.13644 0.14490 0.20975 0.21079 0.26809 0.35947 0.41226 0.43427 0.47640 0.52598 0.54796 0.57547 0.58671 0.59316 0.64926 0.67618 0.68852 0.70259 0.71367 0.78075 0.79292 0.84825 0.88818 0.93177 1.03500 1.05029 1.28933 1.31701 1.53054 4.94279 4.97202 5.00464 5.84836 5.85640 5.87736 7.06819 8.50903 22.44609 41.31925 41.32963 41.39757 191.26456 217.35927 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 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-0.05390 -0.24442 -0.38942 -0.20957 -0.04306 -0.71424 -0.93746 -1.51176 1.83482 -0.66248 -0.30048 -0.08930 0.13600 0.02963 0.04648 0.06818 0.03812 -0.01060 0.01449 0.08982 -0.03086 -0.18960 -0.00635 0.00796 0.02272 0.01760 -0.00645 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 H 1S 2S 8 H 1S 2S 9 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 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 H 1S|2S|8 H 1S|2S|9 H 1S|2S 0.74390 1.22394 0.97475 1.01271 1.09626 0.93188 1.79951 1.78764 1.79794 0.22878 0.23034 0.22888 0.86793 0.70596 0.84783 0.97578 0.76448 0.93709 0.74116 1.22721 0.97894 1.00524 1.19519 0.52714 1.79559 1.79660 1.79565 0.20973 0.21009 0.20862 0.67336 0.68043 0.68819 0.42750 0.47542 0.29187 1.13277 0.85896 0.97803 0.94821 0.94721 1.27907 1.06101 0.27574 0.48062 0.38987 1.13294 0.85878 0.99409 1.01086 1.19497 1.01673 1.02307 0.46906 0.36315 0.37496 1.13296 0.85873 0.99820 1.01124 1.08117 1.19387 0.95752 0.40360 0.44926 0.33508 1.17437 0.81439 0.75543 0.67917 0.80820 0.96427 0.86076 0.11941 0.18239 0.13020 0.50574 0.23610 0.50259 0.23114 0.50774 0.23289 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 Cl S O O O C H H H -0.155574 1.072093 -0.351492 -0.438602 -0.421624 -0.488602 0.258167 0.266262 0.259371 0.00000 1.41419643e+00 4.26740874e-01 2.95486128e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.5945 1.0847 0.7511 3.8290 -43.9783 -52.1236 -54.6397 1.6590 0.0360 0.8300 6.2689 -1.8764 -4.3925 1.6590 0.0360 0.8300 39.4188 10.6963 1.4979 8.3503 6.4807 3.0903 8.2340 5.9273 -2.8492 1.5905 -429.3336 -362.8128 -255.2002 18.9854 8.9052 4.5855 -38.0366 14.5688 -49.0715 -136.0554 -125.1496 -103.3750 -22.5533 2.8382 -1.2871 0 -1123.0578596 5.856E-9 5.498E-5 4.6607842,-1.3950709,-3.2657133,1.2334286,0.0267726,0.6170996 C01 [X(C1H3Cl1O3S1)] 1.4141964 0.4267409 0.2954861 @ 0.000049299 -0.000121187 -0.000027831 -0.000135853 0.000008773 0.000030369 -0.000015865 0.000006269 -0.000064465 0.000018092 0.000028578 0.000050359 0.000051279 0.000131345 0.000094822 0.000040319 -0.000003719 0.000010818 0.000024185 -0.000020795 -0.000012530 -0.000016499 -0.000019566 -0.000036270 -0.000014958 -0.000009698 -0.000045273 127.52689999999998 AuxInfo=1/0/N:6,4,5,3,2;1/E:(2,3);/CRV:2.1,3.1,5.3;/rA:9Cl0S3OO1O1CHHH/rB:;s2;s2;s2;s3;s6;s6;s6;/rC:;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000069938 EM64L-G09RevD.01 10-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 21 C1[X(CH3ClO3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 127.52689999999998 0 1 AuxInfo=1/0/N:6,4,5,3,2;1/E:(2,3);/CRV:2.1,3.1,5.3;/rA:9Cl0S3OO1O1CHHH/rB:;s2;s2;s2;s3;s6;s6;s6;/rC:;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14421.inp" -scrdir="/scratch/" chk=000069938-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 000069938 1 2 3 4 5 6 7 8 9 35 32 16 16 16 12 1 1 1 34.9688527 31.9720718 15.9949146 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 1 1 1 0.0000000 0.0000000 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| 0.000334 0.000106 0.044597 0.014045 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.417148e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 385.2596192567 82 180 82 33 33 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 9 9 9 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 127.52689999999998 AuxInfo=1/0/N:6,4,5,3,2;1/E:(2,3);/CRV:2.1,3.1,5.3;/rA:9Cl0S3OO1O1CHHH/rB:;s2;s2;s2;s3;s6;s6;s6;/rC:;;;;;;;;; 0.000000 2.414329 0.000000 3.245650 1.838175 0.000000 3.257970 1.606347 2.834426 0.000000 3.319848 1.596127 2.738434 2.812964 0.000000 3.571808 2.786120 1.479168 3.195651 4.068830 0.000000 2.991245 3.040637 2.136173 3.503843 4.413155 1.104942 0.000000 4.474056 3.694998 2.026017 4.207781 4.764218 1.103484 1.808192 0.000000 4.072573 3.007819 2.146257 2.833735 4.399556 1.103242 1.824704 1.812840 0.000000 CH3ClO3S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 127.52689999999998 AuxInfo=1/0/N:6,4,5,3,2;1/E:(2,3);/CRV:2.1,3.1,5.3;/rA:9Cl0S3OO1O1CHHH/rB:;s2;s2;s2;s3;s6;s6;s6;/rC:;;;;;;;;; 2.3091708 1.9630608 1.4719431 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= 1275 NPrTT= 6019 LenC2= 1197 LenP2D= 3976. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 82 RedAO= T EigKep= 1.25D-02 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 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= 80 80 80 80 80 MxSgAt= 9 MxSgA2= 9. 1 Closed 1 0 1 -1122.57153227081 -1122.70650726784 -0.134974997026 -1120.77310561793 1.933401649909 -1122.64812975787 -1.875024139943 -1122.65609291672 -0.007963158851 -1122.85575263511 -0.199659718387 -1122.82815319625 0.027599438858 -1122.99118517107 -0.163031974820 -1123.03391612191 -0.042730950840 -1123.05454560349 -0.020629481582 -1123.05770666792 -0.003161064429 -1123.05782617560 -0.000119507681 -1123.05783246337 -0.000006287771 -1123.05787772019 -0.000045256817 -1123.05787782649 -0.000000106301 -1123.05787772772 0.000000098771 -1123.05787781505 -0.000000087332 -1123.05787785046 -0.000000035409 -1123.05787785253 -0.000000002073 -1123.05787785377 -0.000000001231 -1123.05787785377 0.000000000000 -1123.05787785380 -0.000000000034 -1123.05787785381 -0.000000000005 -1123.05787785 23 1.119598868520e+03 -3.432266190448e+03 8.043498248171e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=6734414. IVT= 39856 IEndB= 39856 NGot= 939524096 MDV= 933692335 LenX= 933692335 LenY= 933685170 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= 3403 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= 9. Will process 10 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111 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= 939523920 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=6695859. 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= 3403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 30 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 27 vectors produced by pass 0 Test12= 5.39D-15 3.33D-09 XBig12= 4.41D+02 1.56D+01. AX will form 27 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 5.39D-15 3.33D-09 XBig12= 3.04D+02 4.01D+00. 27 vectors produced by pass 2 Test12= 5.39D-15 3.33D-09 XBig12= 2.53D+00 3.95D-01. 27 vectors produced by pass 3 Test12= 5.39D-15 3.33D-09 XBig12= 3.77D-03 1.51D-02. 24 vectors produced by pass 4 Test12= 5.39D-15 3.33D-09 XBig12= 2.25D-06 2.27D-04. 6 vectors produced by pass 5 Test12= 5.39D-15 3.33D-09 XBig12= 2.68D-10 2.95D-06. 3 vectors produced by pass 6 Test12= 5.39D-15 3.33D-09 XBig12= 3.74D-14 3.16D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 141 with 30 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 62.92 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 71.967 -3.915 68.802 -1.115 -0.387 47.999 211.079 -52.762 234.421 -7.033 -3.833 166.494 (Enter /mnt/data/applications/G09/g09/l716.exe) PT99S 2017-06-10T15:48:06.000+02:00 -100.72329 -88.36285 -18.86434 -18.84880 -18.84736 -9.98818 -9.20023 -7.95306 -7.02688 -7.01266 -7.01221 -5.97329 -5.97158 -5.96986 -1.05771 -0.97675 -0.96246 -0.75862 -0.69479 -0.62819 -0.51514 -0.48216 -0.47156 -0.43883 -0.42992 -0.38407 -0.32474 -0.31928 -0.31657 -0.31094 -0.29975 -0.29163 -0.28649 -0.22442 -0.14148 -0.08317 -0.01858 0.02540 0.09098 0.13645 0.14491 0.20976 0.21080 0.26810 0.35947 0.41226 0.43426 0.47638 0.52596 0.54795 0.57545 0.58671 0.59317 0.64927 0.67615 0.68848 0.70260 0.71368 0.78076 0.79292 0.84826 0.88814 0.93176 1.03501 1.05029 1.28932 1.31700 1.53053 4.94277 4.97202 5.00464 5.84835 5.85635 5.87737 7.06818 8.50903 22.44609 41.31925 41.32963 41.39757 191.26455 217.35928 1-A. 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