Gaussian 09 GINC-KIMIK2103 CBGUSER 000005787 EM64L-G09RevD.01 14-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 186.97969999999992 0 1 AuxInfo=1/0/N:9,7,8,10,5,6,11,2,1,3,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.1/rA:15ClClOO1C3C3C3C3C3C3C3HHHH/rB:;;;;s1s5;s5;s6;s7;s2s8s9;s3s4s5;s7;s8;s9;s3;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5479.inp" -scrdir="/scratch/" chk=000005787.chk nprocshared=8 mem=21GB #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 000005787 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 35 35 16 16 12 12 12 12 12 12 12 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 0 0 0 0 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R9 R10 R11 R12 R13 R14 R15 1 2 3 3 4 5 5 5 6 7 7 8 8 9 9 6 10 11 15 11 6 7 11 8 9 12 10 13 10 14 1.7271 1.7211 1.36 0.9809 1.2334 1.3949 1.3949 1.4578 1.3948 1.3949 1.0872 1.3949 1.0881 1.3949 1.0869 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|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 11 6 6 7 1 1 5 5 5 9 6 6 10 7 7 10 2 2 8 3 3 4 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 15 7 11 11 5 8 8 9 12 12 10 13 13 10 14 14 8 9 9 4 5 5 111.8604 119.9962 121.9888 118.015 121.3969 118.6013 120.0017 120.0027 120.9355 119.0612 120.0019 120.107 119.8911 119.9974 119.2035 120.799 119.9873 120.0126 120.0001 122.3694 112.3414 125.2892 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|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 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 15 15 7 7 11 11 6 6 11 11 6 6 7 7 1 1 5 5 5 5 12 12 6 6 13 13 7 7 14 14 3 3 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 6 6 6 6 7 7 7 7 11 11 11 11 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 4 5 1 8 1 8 9 12 9 12 3 4 3 4 10 13 10 13 10 14 10 14 2 9 2 9 2 8 2 8 0.0185 -179.9398 -179.8973 -0.0001 0.0642 179.9614 -0.0047 -179.7448 -179.9677 0.2922 -120.0496 59.9936 59.9126 -120.0442 179.9048 -0.0791 0.0048 -179.9792 0.0047 -179.94 179.7497 -0.195 179.9914 -0.0048 -0.0246 179.9792 -179.9962 0.0 -0.0524 179.9438 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|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|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 77 100 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 15 15 15 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= 3403 NPrTT= 16894 LenC2= 3093 LenP2D= 10590. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 5.60D-04 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00107 0.01695 0.01966 0.02154 0.02156 0.02157 0.02157 0.02159 0.02167 0.02216 0.02406 0.07513 0.14599 0.15544 0.16044 0.16073 0.16960 0.22278 0.23801 0.24678 0.24991 0.25096 0.27601 0.28362 0.32974 0.34686 0.35099 0.35270 0.35321 0.37547 0.42383 0.43320 0.45662 0.46475 0.47745 0.50430 0.51457 0.53811 0.92314 RFO step: Lambda=-1.64644782D-07. 1 2 3 0.00134635 0.00000193 0.00000000 0.00000193 0.00000046 0.00000046 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 3.42198 3.42861 2.66774 1.87919 2.36294 2.69027 2.69365 2.81825 2.66668 2.65574 2.06389 2.65727 2.06454 2.66335 2.06500 1.88668 2.05058 2.15550 2.07710 2.14883 2.01508 2.11927 2.13157 2.05570 2.09591 2.07354 2.09808 2.11156 2.06404 2.11145 2.10769 2.07272 2.08310 2.12736 2.10979 1.93980 2.23360 -0.00024 -3.14028 -3.14061 0.00043 0.00110 -3.14105 -0.00042 3.14097 3.14106 -0.00073 -3.13472 0.00856 0.00699 -3.13292 3.14084 -0.00055 -0.00024 3.14156 0.00022 3.14147 -3.14117 0.00008 -3.14096 0.00003 0.00042 3.14141 3.14097 -0.00002 -0.00028 -3.14126 -0.00002 0.00002 -0.00011 -0.00007 -0.00009 -0.00008 0.00001 0.00000 -0.00001 0.00003 -0.00003 0.00001 -0.00002 -0.00006 -0.00001 0.00008 0.00000 -0.00007 0.00008 -0.00006 0.00003 0.00004 -0.00002 0.00002 0.00000 -0.00002 0.00003 0.00000 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00004 0.00011 -0.00006 0.00004 -0.00004 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00004 0.00004 -0.00004 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00026 0.00023 -0.00030 0.00001 -0.00008 -0.00009 -0.00010 0.00024 -0.00008 0.00012 -0.00001 0.00005 -0.00001 -0.00007 -0.00001 0.00028 0.00003 0.00003 -0.00006 -0.00024 0.00013 0.00010 -0.00006 0.00019 -0.00013 -0.00013 0.00009 0.00004 -0.00003 0.00005 -0.00001 -0.00006 -0.00003 0.00009 0.00025 -0.00009 -0.00017 0.00002 -0.00034 -0.00040 -0.00005 -0.00048 -0.00013 0.00009 0.00007 0.00017 0.00015 -0.00007 -0.00046 -0.00015 -0.00054 0.00029 0.00028 -0.00003 -0.00005 -0.00006 0.00002 -0.00003 0.00004 0.00010 0.00007 0.00011 0.00009 -0.00005 -0.00003 -0.00013 -0.00010 -0.00014 -0.00004 -0.00021 -0.00015 -0.00003 -0.00006 0.00006 -0.00003 0.00001 0.00001 -0.00007 0.00000 -0.00003 -0.00008 -0.00002 0.00030 -0.00006 -0.00016 0.00022 0.00001 -0.00008 0.00007 -0.00002 0.00001 0.00001 -0.00002 0.00009 -0.00007 0.00006 -0.00012 0.00006 -0.00001 0.00004 -0.00003 -0.00020 0.00034 -0.00013 0.00033 -0.00046 0.00005 -0.00032 -0.00013 -0.00050 0.00019 0.00022 0.00037 0.00040 -0.00258 -0.00343 -0.00276 -0.00361 -0.00016 -0.00023 0.00018 0.00011 0.00006 -0.00011 0.00003 -0.00014 -0.00013 0.00008 -0.00006 0.00016 0.00001 -0.00021 0.00018 -0.00003 0.00012 0.00019 -0.00051 -0.00014 -0.00012 -0.00015 -0.00003 0.00021 -0.00007 0.00013 -0.00008 0.00005 -0.00005 -0.00015 -0.00002 0.00058 -0.00003 -0.00013 0.00016 -0.00023 0.00005 0.00017 -0.00008 0.00020 -0.00012 -0.00015 0.00018 -0.00003 0.00003 -0.00008 0.00005 -0.00007 0.00001 0.00006 0.00004 0.00025 -0.00030 0.00034 -0.00080 -0.00035 -0.00036 -0.00062 -0.00063 0.00028 0.00029 0.00054 0.00054 -0.00264 -0.00388 -0.00292 -0.00415 0.00014 0.00005 0.00015 0.00007 0.00001 -0.00009 0.00000 -0.00010 -0.00003 0.00016 0.00006 0.00024 -0.00005 -0.00024 0.00005 -0.00014 3.42210 3.42880 2.66723 1.87905 2.36283 2.69012 2.69362 2.81846 2.66660 2.65588 2.06381 2.65732 2.06449 2.66320 2.06498 1.88727 2.05056 2.15537 2.07726 2.14861 2.01514 2.11944 2.13149 2.05590 2.09579 2.07339 2.09827 2.11153 2.06407 2.11138 2.10774 2.07265 2.08312 2.12742 2.10983 1.94005 2.23330 0.00010 -3.14108 -3.14096 0.00006 0.00048 3.14150 -0.00013 3.14126 -3.14158 -0.00019 -3.13737 0.00468 0.00407 -3.13707 3.14097 -0.00050 -0.00009 -3.14156 0.00023 3.14137 -3.14116 -0.00002 -3.14099 0.00019 0.00048 -3.14153 3.14092 -0.00025 -0.00023 -3.14140 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000114 0.000037 0.008398 0.001346 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.983289e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 2 3 3 4 5 5 5 6 7 7 8 8 9 9 6 10 11 15 11 6 7 11 8 9 12 10 13 10 14 1.8108 1.8143 1.4117 0.9944 1.2504 1.4236 1.4254 1.4914 1.4111 1.4054 1.0922 1.4062 1.0925 1.4094 1.0928 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-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|-DE/DX = -0.0001|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 11 6 6 7 1 1 5 5 5 9 6 6 10 7 7 10 2 2 8 3 3 4 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 15 7 11 11 5 8 8 9 12 12 10 13 13 10 14 14 8 9 9 4 5 5 108.0989 117.4898 123.5011 119.009 123.1191 115.4557 121.4252 122.1301 117.7832 120.0867 118.8052 120.2114 120.9835 118.261 120.9774 120.7616 118.7582 119.3531 121.8887 120.882 111.1421 127.9758 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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|-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|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 15 15 7 7 11 11 6 6 11 11 6 6 7 7 1 1 5 5 5 5 12 12 6 6 13 13 7 7 14 3 3 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 11 11 6 6 6 6 7 7 7 7 11 11 11 11 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 4 5 1 8 1 8 9 12 9 12 3 4 3 4 10 13 10 13 10 14 10 14 2 9 2 9 2 8 2 -0.0138 -179.9249 -179.9438 0.0244 0.0629 180.0311 -0.0239 179.9645 -180.0303 -0.0419 -179.6064 0.4904 0.4004 -179.5028 179.9567 -0.0314 -0.0138 -180.0019 0.0126 179.9927 -179.9755 0.0046 -179.9637 0.0017 0.0243 -180.0103 179.9642 -0.001 -0.016 -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|-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|-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|-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|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 186.97969999999992 AuxInfo=1/0/N:9,7,8,10,5,6,11,2,1,3,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.1/rA:15ClClOO1C3C3C3C3C3C3C3HHHH/rB:;;;;s1s5;s5;s6;s7;s2s8s9;s3s4s5;s7;s8;s9;s3;/rC:;;;;;;;;;;;;;;; 0.000000 5.380630 0.000000 4.026859 6.590409 0.000000 3.204451 6.767666 2.273075 0.000000 2.727425 4.510898 2.341341 2.392432 0.000000 1.727099 4.000041 3.440443 3.112195 1.394920 0.000000 4.018362 4.000279 2.908997 3.428558 1.394936 2.416040 0.000000 2.689754 2.703310 4.601154 4.435964 2.415997 1.394809 2.789747 0.000000 4.516607 2.703589 4.218687 4.663453 2.416109 2.789827 1.394908 2.416054 0.000000 3.992920 1.721081 4.914407 5.070412 2.789817 2.416021 2.415991 1.394945 1.394874 0.000000 3.076138 5.968005 1.359988 1.233384 1.457767 2.495067 2.445651 3.765735 3.733282 4.247008 0.000000 4.891832 4.848597 2.797235 3.604583 2.164984 3.407532 1.087212 3.876849 2.145022 3.394846 2.662261 0.000000 2.826504 2.850446 5.509654 5.196294 3.402795 2.156835 3.877814 1.088068 3.401387 2.154659 4.648463 4.964899 0.000000 5.603539 2.866850 4.923088 5.529133 3.395686 3.876692 2.146331 3.406395 1.086941 2.163269 4.591277 2.453349 4.306146 0.000000 4.576570 7.556071 0.980930 2.389170 3.208955 4.253711 3.817235 5.492088 5.161544 5.868331 1.950705 3.583232 6.362134 5.836317 0.000000 1.5025377 0.5094734 0.3986708 -9.98893 -9.98507 -9.94790 -9.94029 -9.93959 -9.93458 -9.20734 -9.20524 -7.03278 -7.03089 -7.01925 -7.01850 -7.01713 -7.01623 -1.04791 -0.95834 -0.86300 -0.83605 -0.78691 -0.72216 -0.69977 -0.62306 -0.59210 -0.55868 -0.51046 -0.47412 -0.45761 -0.42848 -0.42368 -0.41589 -0.40673 -0.39045 -0.37790 -0.35439 -0.34406 -0.34346 -0.30356 -0.29671 -0.29068 -0.28210 -0.25394 -0.24484 -0.23269 -0.08518 -0.06784 -0.04025 -0.01420 0.02661 0.03491 0.07371 0.10810 0.12675 0.14113 0.14725 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119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S 0.74383 1.22402 0.97470 1.00927 1.09371 0.92058 1.79850 1.78789 1.80216 0.22697 0.22796 0.22727 0.87692 0.74088 0.91690 0.82604 0.62178 0.94122 0.74382 1.22404 0.97444 1.00982 1.09030 0.92277 1.78277 1.80376 1.80228 0.22824 0.22672 0.22748 0.67718 0.94209 0.91611 0.50978 0.94467 0.95529 1.13230 0.85943 0.95345 0.86687 1.07766 1.21205 1.18431 0.27146 0.43530 0.39851 1.13252 0.85916 0.97770 0.85165 1.21868 1.06968 1.09461 0.33740 0.34980 0.31503 1.17421 0.81392 0.75915 0.32741 0.90697 0.92416 0.83333 -0.09960 -0.34691 0.19485 1.17434 0.81384 0.74473 0.70030 0.92202 0.84616 0.83451 0.10050 -0.01682 0.24931 1.17436 0.81401 0.75781 0.53085 0.92821 0.94109 0.75852 0.06215 0.13708 0.22386 1.17432 0.81402 0.75129 0.48918 0.90699 0.94253 0.79342 -0.01953 0.12053 0.20995 1.17434 0.81408 0.75354 0.49518 0.92843 0.92896 0.78029 0.02650 0.08200 0.22246 1.17437 0.81399 0.75645 0.59688 0.80505 0.96616 0.82914 -0.06585 0.02481 0.24537 1.17452 0.81385 0.80688 0.21779 0.93621 0.76413 0.79036 0.15140 0.17055 0.11203 0.51536 0.22178 0.51030 0.20902 0.51446 0.22178 0.47674 0.13393 -0.2657 2.0668 1.0510 2.3338 -74.5939 -70.3217 -80.4075 5.5016 5.7963 -2.1605 0.5138 4.7860 -5.2998 5.5016 5.7963 -2.1605 96.6749 53.7940 -5.2921 17.2534 35.1226 22.6465 18.0785 13.8269 -4.3533 0.0365 -2128.7202 -771.9092 -150.1058 126.0536 86.5968 38.8843 3.8688 -5.4621 11.7277 -467.6622 -409.8901 -167.0539 8.6293 -1.2800 16.5945 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 186.97969999999992 AuxInfo=1/0/N:9,7,8,10,5,6,11,2,1,3,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.1/rA:15ClClOO1C3C3C3C3C3C3C3HHHH/rB:;;;;s1s5;s5;s6;s7;s2s8s9;s3s4s5;s7;s8;s9;s3;/rC:;;;;;;;;;;;;;;; 0.000000 5.488837 0.000000 4.650867 6.738060 0.000000 2.982068 7.000855 2.317010 0.000000 2.850075 4.645312 2.394950 2.466298 0.000000 1.810833 4.092456 3.746001 3.053216 1.423629 0.000000 4.143142 4.090788 2.692714 3.700990 1.425419 2.435553 0.000000 2.732598 2.779219 4.860711 4.459310 2.472432 1.411145 2.817985 0.000000 4.638848 2.790190 4.095078 4.929397 2.477429 2.830920 1.405359 2.461210 0.000000 4.054697 1.814345 4.975083 5.207922 2.830994 2.425044 2.416003 1.406166 1.409386 0.000000 3.247691 6.135780 1.411707 1.250416 1.491355 2.567996 2.513517 3.858378 3.822194 4.321473 0.000000 5.009744 4.959338 2.257272 3.929156 2.162400 3.418437 1.092166 3.910047 2.169508 3.412595 2.679142 0.000000 2.824996 2.915763 5.852227 5.153497 3.459474 2.176333 3.910491 1.092506 3.451370 2.180037 4.741599 5.002545 0.000000 5.731091 2.928983 4.707237 5.865297 3.468032 3.923658 2.179449 3.449590 1.092751 2.180803 4.692730 2.515325 4.352324 0.000000 5.127011 7.711190 0.994426 2.365897 3.249430 4.504531 3.684858 5.717599 5.088436 5.933343 1.963167 3.214228 6.661419 5.691805 0.000000 1.3744259 0.5024629 0.3679496 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= 129 129 129 129 129 MxSgAt= 15 MxSgA2= 15. 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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= 3403 NPrTT= 16894 LenC2= 3074 LenP2D= 10474. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 6.33D-04 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 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= 129 129 129 129 129 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -1338.75842092356 -1338.71933878235 0.039082141206 -1338.89685856848 -0.177519786133 -1338.77078668561 0.126071882872 -1338.98694405492 -0.216157369312 -1339.00755155409 -0.020607499166 -1339.00933723225 -0.001785678166 -1339.00948989937 -0.000152667114 -1339.00950620719 -0.000016307823 -1339.00950681969 -0.000000612501 -1339.00954877831 -0.000041958621 -1339.00954884469 -0.000000066382 -1339.00954871141 0.000000133287 -1339.00954900728 -0.000000295870 -1339.00954903142 -0.000000024144 -1339.00954903290 -0.000000001481 -1339.00954903302 -0.000000000117 -1339.00954903305 -0.000000000028 -1339.00954903 18 1.335312851227e+03 -4.635887419470e+03 1.226480901244e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=42214979. IVT= 74324 IEndB= 74324 NGot= 2818572288 MDV= 2777587430 LenX= 2777587430 LenY= 2777569033 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= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.04532643e-01 8.13137491e-01 4.13480164e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 17 17 8 8 6 6 6 6 6 6 6 1 1 1 1 0.019789136 -0.033575512 0.004357460 -0.042490148 -0.002417609 0.000656284 -0.004744289 0.019152416 0.023668600 0.019308353 -0.013187300 -0.019846925 0.001660943 0.004953364 0.003638726 -0.017981875 0.017508291 -0.004868012 -0.007806471 0.006982732 0.001015124 -0.007751062 -0.011955585 0.001104109 -0.004583789 0.015219223 -0.002867341 0.030254453 0.001858681 -0.000262200 0.004024725 -0.006736572 -0.005458887 0.003833849 0.002783125 0.000949530 -0.001334941 -0.003935747 0.000620288 -0.004266429 0.003112537 -0.000498100 0.012087546 0.000237957 -0.002208654 0.042490148 0.013114967 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1339.02589094326 -1339.02596065906 -0.000069715798 -1339.02596116374 -0.000000504687 -1339.02604767770 -0.000086513953 -1339.02604702375 0.000000653944 -1339.02604803058 -0.000001006831 -1339.02604804445 -0.000000013864 -1339.02604808215 -0.000000037704 -1339.02604808244 -0.000000000284 -1339.02604808256 -0.000000000124 -1339.02604808257 -0.000000000014 -1339.02604808257 0.000000000006 -1339.02604808 12 1.334512394178e+03 -4.602179783857e+03 1.210198893332e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=42214979. IVT= 74324 IEndB= 74324 NGot= 2818572288 MDV= 2777587430 LenX= 2777587430 LenY= 2777569033 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= 9045 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 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 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 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 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 -100.726701 -100.719710 -18.820704 -18.778379 -10.054381 -10.002207 -9.999549 -9.963315 -9.950638 -9.947729 -9.945850 -9.205678 -9.198638 -7.031548 -7.024884 -7.017796 -7.017141 -7.010928 -7.009496 -1.027774 -0.947339 -0.848049 -0.811677 -0.776034 -0.719779 -0.701255 -0.615880 -0.589895 -0.551114 -0.503007 -0.460871 -0.449943 -0.429419 -0.421876 -0.416816 -0.410629 -0.379213 -0.371546 -0.360772 -0.344334 -0.331264 -0.299391 -0.292658 -0.286684 -0.284875 -0.254111 -0.245823 -0.238462 -0.110799 -0.075878 -0.049502 -0.021555 -0.012300 0.030870 0.076545 0.102295 0.121781 0.131684 0.137595 0.148155 0.177111 0.211833 0.232694 0.236563 0.241461 0.267171 0.273159 0.307431 0.307704 0.318851 0.327654 0.349591 0.362501 0.369184 0.373690 0.378407 0.382416 0.391609 0.406645 0.415100 0.455140 0.483610 0.491531 0.495575 0.530801 0.584961 0.586055 0.591830 0.624167 0.634686 0.640109 0.662198 0.682607 0.693291 0.717615 0.744048 0.753020 0.782390 0.789510 0.817692 0.854236 0.886190 0.926376 0.950504 0.960152 1.017362 1.042711 1.079538 1.098623 1.160579 1.229146 1.282604 1.415415 1.573555 1.707342 5.849922 5.864925 5.881297 5.885302 5.896694 5.923526 8.761380 8.853358 22.202884 22.446909 22.520274 22.539425 22.626937 22.657525 22.738516 41.446696 41.532045 217.657840 217.765257 137.016869 137.016808 29.116331 29.116804 15.957103 15.956063 15.956492 15.954222 15.953746 15.954383 15.954486 21.398132 21.398231 20.478945 20.478559 20.497522 20.497915 20.497329 20.498709 2.501935 2.851652 1.829251 2.539504 2.366114 2.020336 2.036252 2.014413 1.554359 1.866382 1.466087 1.657942 1.881428 1.517689 2.170521 1.385217 1.808561 1.303376 2.058934 1.818728 2.017029 1.797615 1.787199 2.382946 2.409131 2.390768 1.716396 1.812384 2.595398 1.913182 1.503296 2.728075 2.035164 2.793888 1.636391 1.978623 1.512128 2.090888 1.604636 1.645553 1.389513 1.593548 1.192964 1.519476 1.247958 1.771134 1.611891 1.313113 1.358832 2.013565 2.006953 1.738990 2.150217 1.490166 1.530668 1.602912 2.309843 1.778880 2.082794 1.506037 2.331727 1.907839 3.032842 1.587678 2.618754 3.052745 2.919001 2.823094 2.261495 3.000495 2.670593 2.728113 3.202792 2.778949 3.182070 2.586081 2.853060 2.807517 2.616432 2.594856 3.134179 2.685316 2.937542 3.022950 3.027231 3.034963 2.997092 3.162591 3.256794 3.145593 3.590634 2.877570 2.920201 3.045450 4.821787 5.201393 16.518422 16.516546 16.534656 16.564454 16.569648 16.511635 34.842237 34.900223 57.410616 57.405142 57.400089 57.406300 57.394085 57.397248 57.382842 105.853765 105.841473 561.887792 562.001795 1.334512394178D+03 PT682.500S 2017-04-14T00:47:30.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Cl Cl O O C C C C C C C H H H H 0.039396 0.018448 -0.391342 -0.206225 0.512516 -0.368897 -0.327951 -0.182699 -0.205785 -0.146361 0.062280 0.262853 0.280681 0.263761 0.389324 0.00000 -10.00221 -9.99955 -9.96331 -9.95064 -9.94773 -9.94585 -9.20568 -9.19864 -7.03155 -7.02488 -7.01780 -7.01714 -7.01093 -7.00950 -1.02777 -0.94734 -0.84805 -0.81168 -0.77603 -0.71978 -0.70126 -0.61588 -0.58989 -0.55111 -0.50301 -0.46087 -0.44994 -0.42942 -0.42188 -0.41682 -0.41063 -0.37921 -0.37155 -0.36077 -0.34433 -0.33126 -0.29939 -0.29266 -0.28668 -0.28487 -0.25411 -0.24582 -0.23846 -0.11080 -0.07588 -0.04950 -0.02155 -0.01230 0.03087 0.07654 0.10230 0.12178 0.13168 0.13759 0.14815 0.17711 0.21183 0.23269 0.23656 0.24146 0.26717 0.27316 0.30743 0.30770 0.31885 0.32765 0.34959 0.36250 0.36918 0.37369 0.37841 0.38242 0.39161 0.40664 0.41510 0.45514 0.48361 0.49153 0.49557 0.53080 0.58496 0.58606 0.59183 0.62417 0.63469 0.64011 0.66220 0.68261 0.69329 0.71762 0.74405 0.75302 0.78239 0.78951 0.81769 0.85424 0.88619 0.92638 0.95050 0.96015 1.01736 1.04271 1.07954 1.09862 1.16058 1.22915 1.28260 1.41541 1.57356 1.70734 5.84992 5.86492 5.88130 5.88530 5.89669 5.92353 8.76138 8.85336 22.20288 22.44691 22.52027 22.53942 22.62694 22.65752 22.73852 41.44670 41.53205 217.65784 217.76526 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 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 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100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S 0.74385 1.22399 0.97505 1.00948 1.09849 0.91906 1.80030 1.78486 1.80193 0.22703 0.22862 0.22765 0.89732 0.69694 0.90975 0.87003 0.60878 0.95612 0.74384 1.22401 0.97474 1.01019 1.09160 0.92770 1.78154 1.80361 1.80221 0.22883 0.22703 0.22777 0.65483 0.93658 0.91180 0.54755 0.96129 0.96846 1.13236 0.85939 0.95188 0.89303 1.06715 1.10688 1.27127 0.29868 0.34788 0.52264 1.13256 0.85910 0.97961 0.85657 1.18986 1.16710 1.01074 0.32581 0.32487 0.37086 1.17431 0.81398 0.75183 0.43182 0.88815 0.90749 0.82428 -0.06845 -0.31259 0.22821 1.17450 0.81384 0.74455 0.73378 0.90822 0.81333 0.80493 0.08880 -0.05714 0.24329 1.17441 0.81400 0.75870 0.56310 0.92640 0.94557 0.72930 0.00705 0.15461 0.21697 1.17435 0.81405 0.75317 0.50746 0.89853 0.94161 0.78730 -0.01903 0.12499 0.21385 1.17436 0.81410 0.75312 0.51842 0.92166 0.92693 0.77539 0.02830 0.07285 0.22724 1.17453 0.81397 0.75688 0.63267 0.76256 0.95775 0.80632 -0.04518 -0.01943 0.24646 1.17462 0.81390 0.80473 0.22685 0.91730 0.79106 0.73521 0.13712 0.09850 0.17686 0.50843 0.19759 0.50597 0.20613 0.50987 0.22349 0.47091 0.13792 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Cl Cl O O C C C C C C C H H H H 0.020746 -0.023577 -0.451157 -0.217087 0.360969 -0.268105 -0.290105 -0.196295 -0.212378 -0.086529 0.123828 0.293983 0.287903 0.266638 0.391168 0.00000 -2.19637220e-01 9.94822954e-01 1.84398554e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5583 2.5286 0.0469 2.5899 -77.2346 -72.8612 -77.9514 7.8124 0.2528 0.5181 -1.2189 3.1546 -1.9357 7.8124 0.2528 0.5181 98.0106 60.6425 -3.2724 13.9959 48.9050 0.7800 26.2941 16.9564 -1.2157 1.2756 -2268.3073 -916.3240 -85.3749 178.3563 -36.5553 40.0651 -5.7195 -45.7721 -7.9980 -508.8389 -408.8564 -181.8310 5.4253 -13.4465 15.4130 0 -1339.0260481 4.927E-9 5.636E-5 -0.9062172,2.3453493,-1.4391321,5.8083422,0.187923,0.3852207 C01 [X(C7H4Cl2O2)] -0.2196372 0.994823 0.0184399 @ 0.000020120 0.000028662 0.000009362 -0.000021159 -0.000009709 -0.000007220 0.000115842 -0.000171362 0.000045090 -0.000066433 0.000063454 0.000063337 -0.000010599 -0.000088256 0.000057896 0.000005434 0.000072384 -0.000019698 0.000032766 0.000050941 0.000012098 0.000013050 -0.000060871 0.000000909 -0.000070641 -0.000071553 -0.000014299 0.000050352 0.000061905 0.000011585 0.000023307 0.000089313 -0.000154999 -0.000026080 -0.000024566 -0.000005383 -0.000001415 0.000019619 -0.000002620 0.000011703 -0.000005911 0.000002090 -0.000076248 0.000045950 0.000001850 186.97969999999992 AuxInfo=1/0/N:9,7,8,10,5,6,11,2,1,3,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.1/rA:15ClClOO1C3C3C3C3C3C3C3HHHH/rB:;;;;s1s5;s5;s6;s7;s2s8s9;s3s4s5;s7;s8;s9;s3;/rC:;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2119 CBGUSER 000005787 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 39 C1[X(C7H4Cl2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 186.97969999999992 0 1 AuxInfo=1/0/N:9,7,8,10,5,6,11,2,1,3,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.1/rA:15ClClOO1C3C3C3C3C3C3C3HHHH/rB:;;;;s1s5;s5;s6;s7;s2s8s9;s3s4s5;s7;s8;s9;s3;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21167.inp" -scrdir="/scratch/" chk=000005787-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 000005787 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 35 35 16 16 12 12 12 12 12 12 12 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 0 0 0 0 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000156 0.000053 0.016627 0.003464 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.847860e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 718.4424458318 134 304 134 48 48 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 15 15 15 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 186.97969999999992 AuxInfo=1/0/N:9,7,8,10,5,6,11,2,1,3,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.1/rA:15ClClOO1C3C3C3C3C3C3C3HHHH/rB:;;;;s1s5;s5;s6;s7;s2s8s9;s3s4s5;s7;s8;s9;s3;/rC:;;;;;;;;;;;;;;; 0.000000 5.488837 0.000000 4.650867 6.738061 0.000000 2.982068 7.000855 2.317010 0.000000 2.850075 4.645312 2.394951 2.466298 0.000000 1.810833 4.092456 3.746001 3.053216 1.423629 0.000000 4.143141 4.090788 2.692715 3.700990 1.425418 2.435553 0.000000 2.732598 2.779219 4.860711 4.459310 2.472432 1.411145 2.817985 0.000000 4.638847 2.790190 4.095079 4.929397 2.477429 2.830919 1.405358 2.461210 0.000000 4.054697 1.814345 4.975084 5.207923 2.830994 2.425044 2.416003 1.406167 1.409385 0.000000 3.247690 6.135780 1.411707 1.250416 1.491355 2.567996 2.513517 3.858378 3.822194 4.321473 0.000000 5.009744 4.959338 2.257273 3.929156 2.162399 3.418437 1.092166 3.910047 2.169508 3.412595 2.679142 0.000000 2.824997 2.915763 5.852228 5.153498 3.459475 2.176333 3.910491 1.092507 3.451371 2.180038 4.741600 5.002545 0.000000 5.731090 2.928983 4.707237 5.865296 3.468031 3.923658 2.179448 3.449590 1.092751 2.180802 4.692729 2.515324 4.352324 0.000000 5.127011 7.711191 0.994426 2.365897 3.249431 4.504531 3.684859 5.717599 5.088436 5.933343 1.963168 3.214228 6.661420 5.691805 0.000000 C7H4Cl2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 186.97969999999992 AuxInfo=1/0/N:9,7,8,10,5,6,11,2,1,3,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.1/rA:15ClClOO1C3C3C3C3C3C3C3HHHH/rB:;;;;s1s5;s5;s6;s7;s2s8s9;s3s4s5;s7;s8;s9;s3;/rC:;;;;;;;;;;;;;;; 1.3744261 0.5024629 0.3679496 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= 3403 NPrTT= 16894 LenC2= 3074 LenP2D= 10474. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 6.33D-04 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 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= 129 129 129 129 129 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -1338.79453866957 -1338.72678682998 0.067751839589 -1338.91662324961 -0.189836419629 -1338.81671327233 0.099909977278 -1339.00401421875 -0.187300946422 -1339.02339386162 -0.019379642869 -1339.02563606679 -0.002242205162 -1339.02581870455 -0.000182637767 -1339.02583276545 -0.000014060894 -1339.02583377579 -0.000001010341 -1339.02606384763 -0.000230071844 -1339.02606403157 -0.000000183934 -1339.02606378647 0.000000245093 -1339.02606413318 -0.000000346709 -1339.02606413463 -0.000000001449 -1339.02606413469 -0.000000000062 -1339.02606413473 -0.000000000032 -1339.02606413474 -0.000000000011 -1339.02606413 18 1.334512317617e+03 -4.602179571987e+03 1.210198744404e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=42215195. IVT= 74540 IEndB= 74540 NGot= 2818572288 MDV= 2777587214 LenX= 2777587214 LenY= 2777568817 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= 9045 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= 15. Will process 16 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111 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= 2818572000 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=42145430. 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= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 8.60D-15 2.08D-09 XBig12= 3.75D+02 1.15D+01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 8.60D-15 2.08D-09 XBig12= 9.63D+01 2.32D+00. 45 vectors produced by pass 2 Test12= 8.60D-15 2.08D-09 XBig12= 1.07D+00 1.76D-01. 45 vectors produced by pass 3 Test12= 8.60D-15 2.08D-09 XBig12= 1.92D-03 5.44D-03. 43 vectors produced by pass 4 Test12= 8.60D-15 2.08D-09 XBig12= 8.25D-07 1.29D-04. 14 vectors produced by pass 5 Test12= 8.60D-15 2.08D-09 XBig12= 9.83D-11 1.16D-06. 2 vectors produced by pass 6 Test12= 8.60D-15 2.08D-09 XBig12= 1.61D-14 1.85D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 239 with 48 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 101.83 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 156.671 4.013 111.405 0.024 0.019 37.411 304.678 25.590 240.250 0.149 0.158 52.491 (Enter /mnt/data/applications/G09/g09/l716.exe) PT292.200S 2017-04-14T00:48:30.000+02:00 -100.72672 -100.71969 -18.82070 -18.77838 -10.05438 -10.00221 -9.99955 -9.96332 -9.95064 -9.94773 -9.94585 -9.20570 -9.19862 -7.03157 -7.02487 -7.01782 -7.01716 -7.01091 -7.00948 -1.02777 -0.94734 -0.84805 -0.81168 -0.77604 -0.71978 -0.70126 -0.61588 -0.58990 -0.55111 -0.50301 -0.46087 -0.44995 -0.42942 -0.42188 -0.41682 -0.41063 -0.37921 -0.37155 -0.36077 -0.34433 -0.33127 -0.29939 -0.29265 -0.28668 -0.28487 -0.25412 -0.24583 -0.23846 -0.11080 -0.07588 -0.04951 -0.02156 -0.01230 0.03087 0.07654 0.10230 0.12178 0.13168 0.13759 0.14817 0.17711 0.21183 0.23268 0.23657 0.24148 0.26717 0.27316 0.30743 0.30771 0.31888 0.32768 0.34957 0.36250 0.36921 0.37371 0.37842 0.38241 0.39165 0.40665 0.41508 0.45515 0.48360 0.49152 0.49556 0.53078 0.58496 0.58606 0.59183 0.62415 0.63468 0.64011 0.66216 0.68257 0.69329 0.71759 0.74403 0.75300 0.78238 0.78950 0.81769 0.85424 0.88619 0.92637 0.95052 0.96014 1.01737 1.04271 1.07958 1.09858 1.16063 1.22914 1.28262 1.41541 1.57357 1.70735 5.84988 5.86489 5.88131 5.88528 5.89667 5.92346 8.76136 8.85336 22.20288 22.44691 22.52027 22.53942 22.62693 22.65752 22.73851 41.44670 41.53204 217.65783 217.76526 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Cl Cl O O C C C C C C C H H H H 0.020744 -0.023632 -0.451143 -0.217092 0.360785 -0.268161 -0.289967 -0.196200 -0.212364 -0.086534 0.123889 0.293970 0.287891 0.266654 0.391159 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 Cl Cl O O C C C C C C C 0.020744 -0.023632 -0.059984 -0.217092 0.360785 -0.268161 0.004003 0.091691 0.054290 -0.086534 0.123889 0.00000 -2.93780334e-01 -9.75599484e-01 -2.76056018e-03 1.56670927e+02 4.01314271e+00 1.11404849e+02 2.35183130e-02 1.91084697e-02 3.74105414e+01 -3.5402 -2.7502 -0.0037 -0.0029 -0.0028 9.7232 27.4199 79.9626 161.3642 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 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|A 27.3947 79.9596 161.3638 172.6549 194.3311 264.2236 298.3459 327.6604 380.3016 435.7689 495.4709 523.9222 536.7294 587.1789 637.1666 668.9972 671.3389 750.6535 791.2700 840.7549 871.1552 981.6647 985.5769 1045.3629 1090.6913 1142.8246 1159.5969 1253.2018 1307.7875 1358.5247 1380.5131 1456.0642 1558.2753 1588.8226 1653.8594 3174.3425 3184.0752 3194.2016 3535.5734 14.0350 7.2533 5.9564 12.3155 18.6130 6.2187 16.1097 8.5835 11.1000 2.9851 6.3516 7.1838 4.5452 1.3205 5.9621 3.5356 6.2219 4.1943 7.9565 1.4960 1.4141 1.3605 6.2148 2.9491 3.3612 1.4362 1.7378 1.3551 2.3428 3.5356 7.6204 2.6057 8.8212 7.0905 9.1002 1.0897 1.0934 1.0967 1.0643 0.0062 0.0273 0.0914 0.2163 0.4141 0.2558 0.8448 0.5430 0.9459 0.3340 0.9187 1.1618 0.7715 0.2682 1.4261 0.9323 1.6522 1.3925 2.9351 0.6230 0.6323 0.7725 3.5568 1.8988 2.3558 1.1051 1.3768 1.2539 2.3608 3.8445 8.5568 3.2549 12.6201 10.5457 14.6656 6.4693 6.5311 6.5928 7.8385 0.8401 0.1656 0.1204 0.7515 0.7113 1.5624 0.3375 0.6224 4.9580 21.5064 51.0228 14.8074 14.4800 80.7298 9.3537 74.7908 14.0702 17.7840 64.4902 31.6198 19.5381 1.2456 308.2503 43.3646 24.3145 70.5063 50.5800 6.2392 65.5990 19.6902 12.2982 62.3118 44.8577 158.4871 285.3980 0.4830 1.0750 1.2331 55.0705 17 17 8 8 6 6 6 6 6 6 6 1 1 1 1 0.00 0.00 0.19 0.00 0.00 -0.05 0.00 0.00 0.53 0.00 0.00 -0.70 0.00 0.00 -0.02 0.00 0.00 0.03 0.00 0.00 -0.05 0.00 0.00 0.04 0.00 0.00 -0.06 0.00 0.00 -0.03 0.00 0.00 -0.12 0.00 0.00 -0.07 0.00 0.00 0.09 0.00 0.00 -0.10 0.00 0.00 0.39 0.00 0.00 -0.06 0.00 0.00 0.22 0.00 0.00 0.26 0.00 0.00 0.18 0.00 0.00 -0.16 0.00 0.00 -0.10 0.00 0.00 -0.34 0.00 0.00 -0.04 0.00 0.00 -0.33 0.00 0.00 -0.10 0.00 0.00 0.07 0.00 0.00 -0.44 0.00 0.00 0.08 0.00 0.00 -0.43 0.00 0.00 0.44 0.00 0.00 0.16 0.00 0.00 0.10 0.00 0.00 -0.03 0.00 0.00 0.02 0.00 0.00 -0.07 0.00 0.00 -0.25 0.00 0.00 0.10 0.00 0.00 -0.46 0.00 0.00 0.13 0.00 0.00 -0.18 0.00 0.00 -0.01 0.00 0.00 0.28 0.00 0.00 -0.63 0.00 0.00 0.39 0.00 0.00 0.01 -0.12 -0.17 0.00 0.04 0.33 0.00 0.35 0.14 0.00 -0.19 0.28 0.00 0.00 -0.19 0.00 -0.01 -0.20 0.00 -0.02 -0.19 0.00 0.02 -0.18 0.00 -0.04 -0.17 0.00 -0.01 -0.14 0.00 0.03 0.05 0.00 -0.03 -0.20 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