Gaussian 09 GINC-KIMIK2026 CBGUSER 000110687 EM64L-G09RevD.01 9-Aug-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 253.31789999999995 0 1 AuxInfo=1/0/N:11,10,9,8,7,5,4,3,1,2,6/E:(9,10)/CRV:1.3,2.3,3.3,11.1/rA:12ClClClClClO1CCC3C3C3H/rB:;;;;;s1s2;s3s7;s4s7;s6s8;s5s9s10;s8;/rC:;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22556.inp" -scrdir="/scratch/" chk=000110687.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 000110687 1 2 3 4 5 6 7 8 9 10 11 12 35 35 35 35 35 16 12 12 12 12 12 1 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 3 3 3 3 3 0 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 1 2 3 4 5 6 7 7 8 8 9 10 7 7 8 9 11 10 8 9 10 12 11 11 1.7806 1.7931 1.7632 1.714 1.686 1.2212 1.5467 1.5072 1.5049 1.0975 1.3337 1.4728 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 1 1 1 2 2 8 3 3 3 7 7 10 4 4 7 6 6 8 5 5 9 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 2 8 9 8 9 9 7 10 12 10 12 12 7 11 11 8 11 11 9 10 10 109.3921 109.8367 112.8531 114.3673 108.0476 102.2563 117.2413 111.0366 107.4486 102.5987 111.7543 106.2326 120.7949 124.332 114.7647 126.0576 123.956 109.913 130.4638 123.1727 106.3634 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 1 1 1 2 2 2 9 9 9 1 1 2 2 8 8 3 3 7 7 12 12 4 4 7 7 6 6 8 8 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 3 10 12 3 10 12 3 10 12 4 11 4 11 4 11 6 11 6 11 6 11 5 10 5 10 5 9 5 9 -98.9606 139.1166 25.6893 24.4673 -97.4554 149.1172 140.9822 19.0594 -94.3679 50.9063 -132.7212 -70.1772 106.1953 168.8362 -14.7914 38.099 -144.9327 164.1485 -18.8832 -78.425 98.5433 -0.4417 179.4432 -176.668 3.2168 7.4215 -172.4738 -169.6238 10.4809 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 72 100 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 12 12 12 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= 3916 NPrTT= 17995 LenC2= 3326 LenP2D= 10317. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 1.51D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00183 0.01167 0.01517 0.02172 0.02864 0.04917 0.05770 0.06118 0.07987 0.08938 0.13154 0.13843 0.16616 0.18375 0.23293 0.24613 0.24980 0.25003 0.25258 0.25967 0.28863 0.29286 0.30774 0.32730 0.33646 0.34144 0.35229 0.38150 0.58388 0.92508 RFO step: Lambda=-3.43196535D-07. 1 2 3 0.00259407 0.00000304 0.00000000 0.00000376 0.00000266 0.00000266 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 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 3.54852 3.53550 3.48942 3.33536 3.34236 2.35313 2.94466 2.85432 2.93647 2.08344 2.58892 2.81573 1.88388 1.92923 1.94696 1.99497 1.89810 1.81098 2.03438 1.97050 1.83429 1.83222 1.89652 1.89226 2.12566 2.20284 1.95354 2.21098 2.22977 1.84155 2.21436 2.13169 1.93710 -1.71268 2.37593 0.35444 0.41678 -1.77780 2.48390 2.48116 0.28657 -1.73491 0.89713 -2.29289 -1.17867 1.91449 2.97436 -0.21566 0.68418 -2.50009 2.91801 -0.26626 -1.34075 1.75817 0.00604 3.13816 -3.08453 0.04758 0.09134 -3.04130 -3.00696 0.14359 0.00015 -0.00004 0.00011 0.00027 0.00006 0.00017 0.00019 0.00000 -0.00004 0.00001 -0.00002 0.00002 0.00000 -0.00001 0.00000 0.00002 0.00003 -0.00004 -0.00001 0.00003 -0.00001 -0.00002 -0.00001 0.00003 -0.00004 0.00001 0.00003 0.00000 -0.00002 0.00003 0.00003 -0.00003 0.00000 0.00000 -0.00002 -0.00003 0.00000 -0.00001 -0.00002 0.00003 0.00001 0.00000 0.00003 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00003 0.00000 0.00001 -0.00001 0.00000 -0.00003 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00100 -0.00029 0.00068 0.00014 0.00001 0.00022 0.00027 0.00010 0.00031 -0.00001 0.00021 -0.00008 -0.00004 -0.00015 -0.00072 0.00045 0.00025 0.00019 -0.00011 -0.00057 -0.00018 0.00022 0.00031 0.00040 -0.00010 0.00014 -0.00001 -0.00028 0.00017 0.00006 -0.00017 -0.00008 0.00025 -0.00349 -0.00284 -0.00356 -0.00333 -0.00268 -0.00340 -0.00267 -0.00203 -0.00274 0.00109 0.00180 0.00141 0.00213 0.00066 0.00138 0.00269 0.00239 0.00234 0.00205 0.00299 0.00270 0.00019 0.00067 -0.00056 -0.00008 -0.00114 -0.00159 -0.00082 -0.00127 0.00030 -0.00038 0.00018 0.00047 0.00002 0.00004 0.00047 -0.00001 -0.00027 -0.00005 -0.00018 -0.00005 0.00006 -0.00044 -0.00009 0.00025 0.00033 -0.00012 0.00001 0.00010 -0.00010 -0.00008 -0.00015 0.00024 -0.00013 -0.00017 0.00026 -0.00007 -0.00027 0.00033 0.00022 -0.00004 -0.00018 -0.00094 -0.00101 -0.00118 -0.00101 -0.00108 -0.00125 -0.00055 -0.00062 -0.00079 0.00189 0.00096 0.00165 0.00072 0.00126 0.00032 0.00086 0.00061 0.00089 0.00063 0.00078 0.00053 -0.00051 -0.00086 0.00047 0.00012 -0.00103 -0.00070 -0.00078 -0.00044 0.00130 -0.00067 0.00086 0.00061 0.00003 0.00026 0.00074 0.00009 0.00004 -0.00006 0.00003 -0.00013 0.00003 -0.00059 -0.00081 0.00070 0.00058 0.00007 -0.00009 -0.00047 -0.00028 0.00014 0.00016 0.00064 -0.00023 -0.00003 0.00025 -0.00034 -0.00009 0.00040 0.00005 -0.00012 0.00007 -0.00442 -0.00385 -0.00473 -0.00434 -0.00377 -0.00464 -0.00322 -0.00265 -0.00353 0.00298 0.00276 0.00307 0.00284 0.00192 0.00170 0.00356 0.00300 0.00323 0.00267 0.00378 0.00322 -0.00032 -0.00020 -0.00008 0.00004 -0.00217 -0.00229 -0.00160 -0.00172 3.54982 3.53483 3.49028 3.33597 3.34240 2.35339 2.94540 2.85441 2.93651 2.08338 2.58895 2.81560 1.88390 1.92864 1.94615 1.99567 1.89868 1.81105 2.03429 1.97003 1.83400 1.83236 1.89668 1.89289 2.12543 2.20280 1.95379 2.21064 2.22968 1.84195 2.21441 2.13157 1.93717 -1.71710 2.37207 0.34971 0.41245 -1.78157 2.47926 2.47794 0.28392 -1.73844 0.90011 -2.29013 -1.17561 1.91734 2.97628 -0.21396 0.68774 -2.49709 2.92124 -0.26359 -1.33697 1.76139 0.00572 3.13796 -3.08462 0.04762 0.08917 -3.04359 -3.00856 0.14187 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000266 0.000056 0.009495 0.002594 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.156305e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 1 2 3 4 5 6 7 7 8 8 9 10 7 7 8 9 11 10 8 9 10 12 11 11 1.8778 1.8709 1.8465 1.765 1.7687 1.2452 1.5582 1.5104 1.5539 1.1025 1.37 1.49 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-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 A14 A15 A16 A17 A18 A19 A20 A21 1 1 1 2 2 8 3 3 3 7 7 10 4 4 7 6 6 8 5 5 9 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 2 8 9 8 9 9 7 10 12 10 12 12 7 11 11 8 11 11 9 10 10 107.9383 110.5369 111.5526 114.3036 108.7532 103.7614 116.5612 112.9012 105.0969 104.9784 108.6628 108.4183 121.7914 126.2132 111.9298 126.6797 127.7563 105.513 126.8735 122.1367 110.9875 -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 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 1 1 1 2 2 2 9 9 9 1 1 2 2 8 8 3 3 7 7 12 12 4 4 7 7 6 6 8 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 3 10 12 3 10 12 3 10 12 4 11 4 11 4 11 6 11 6 11 6 11 5 10 5 10 5 9 5 -98.1291 136.1305 20.3082 23.8798 -101.8605 142.3171 142.1598 16.4194 -99.4029 51.4015 -131.373 -67.533 109.6925 170.4181 -12.3564 39.2006 -143.2447 167.1897 -15.2556 -76.8191 100.7355 0.3462 179.8031 -176.7308 2.7261 5.2334 -174.2536 -172.2861 -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 0 253.31789999999995 AuxInfo=1/0/N:11,10,9,8,7,5,4,3,1,2,6/E:(9,10)/CRV:1.3,2.3,3.3,11.1/rA:12ClClClClClO1CCC3C3C3H/rB:;;;;;s1s2;s3s7;s4s7;s6s8;s5s9s10;s8;/rC:;;;;;;;;;;;; 0.000000 2.916490 0.000000 3.851061 3.167705 0.000000 3.357994 3.466456 5.511072 0.000000 5.342872 5.003630 5.417607 3.397157 0.000000 4.998833 4.497850 3.047323 5.023846 3.106980 0.000000 1.780611 1.793078 2.828020 2.802533 4.047530 3.560819 0.000000 2.726164 2.809959 1.763187 4.022285 4.046955 2.433025 1.546694 0.000000 2.743465 2.676028 3.919572 1.713957 2.745943 3.411485 1.507157 2.377710 0.000000 3.850775 3.504885 2.697877 3.920847 2.780156 1.221226 2.381682 1.504904 2.248272 0.000000 3.802430 3.520857 3.914429 2.700914 1.686039 2.381128 2.394656 2.437959 1.333719 1.472794 0.000000 2.703535 3.717260 2.339593 4.465006 4.453575 2.840943 2.203390 1.097464 2.933447 2.095834 2.968624 0.000000 0.6713721 0.5387939 0.3629626 -18.79852 -10.07228 -10.03343 -10.02705 -10.01072 -10.01008 -9.24131 -9.24114 -9.22166 -9.22023 -9.20744 -7.06728 -7.06683 -7.05339 -7.05331 -7.05185 -7.05177 -7.04784 -7.04667 -7.03394 -7.03332 -7.03286 -7.03175 -7.03144 -7.01875 -7.01852 -1.01888 -0.92687 -0.87707 -0.84784 -0.82858 -0.79395 -0.78518 -0.67635 -0.63956 -0.56675 -0.53996 -0.50626 -0.48858 -0.45714 -0.44670 -0.44454 -0.42340 -0.41134 -0.40143 -0.36379 -0.34594 -0.33017 -0.32204 -0.31801 -0.30756 -0.30173 -0.29404 -0.28978 -0.28424 -0.26734 -0.24660 -0.13688 -0.07965 -0.06882 -0.02842 0.00014 0.00343 0.01538 0.08367 0.12463 0.13135 0.16682 0.19205 0.22509 0.23025 0.24677 0.28249 0.29147 0.30243 0.32060 0.33794 0.35070 0.37463 0.38874 0.39927 0.42657 0.43595 0.46350 0.47113 0.49211 0.52554 0.55764 0.57120 0.57876 0.61468 0.62741 0.63614 0.64460 0.65500 0.67510 0.69534 0.70241 0.70791 0.73015 0.74829 0.75907 0.78790 0.80432 0.80997 0.84550 0.88870 0.90543 0.92797 0.94653 1.02050 1.10022 1.11016 1.16962 1.28199 1.63131 5.80085 5.80686 5.82373 5.83033 5.83806 5.85678 5.85821 5.86255 5.86811 5.87606 5.88073 5.88834 5.90055 5.91669 5.93685 8.58199 8.66514 8.78389 8.85466 8.90443 22.24387 22.45902 22.48571 22.58890 22.65783 41.50395 217.46194 217.55330 217.68864 217.76886 217.83434 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 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|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|V|V|V|V 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0.83196 -0.94044 0.48796 -0.23825 -0.10753 -0.99470 -0.41656 -0.66145 0.04739 0.52219 -1.73671 0.61946 -0.96216 -0.44099 -0.04164 -1.51268 0.78291 0.02019 1.23976 0.04668 0.43256 0.12671 0.04208 -0.02670 0.20711 -0.72709 0.05561 0.70595 -0.11791 0.54191 0.46035 0.71852 -0.44750 -1.16249 -0.04818 0.32044 0.27387 0.19183 -0.98879 0.22144 -1.19144 1.71532 0.34580 -1.23274 1.97063 1.07173 0.85817 -0.66923 2.47712 0.08558 0.02431 -0.07771 -0.14863 -0.13309 -0.04743 -0.08017 0.03216 0.04201 0.02444 0.01915 0.08829 -0.13223 -0.00288 -0.06875 -0.03728 -0.20753 -0.12480 0.09755 -0.24682 0.01962 -0.08052 -0.16612 -0.04208 -0.08583 0.00610 -0.00626 -0.04089 -0.02679 0.01372 -0.05560 0.00763 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 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 5 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 6 O 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 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 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 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 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|6 O 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 0.74385 1.22399 0.97464 1.01083 1.09133 0.91149 1.79557 1.79960 1.79269 0.22760 0.22721 0.22789 0.83586 0.88769 0.79873 0.76848 0.85342 0.67797 0.74386 1.22397 0.97488 1.01058 1.09338 0.91494 1.79956 1.80326 1.78465 0.22730 0.22681 0.22878 0.88638 0.93558 0.69362 0.84735 0.91888 0.52717 0.74384 1.22401 0.97434 1.01103 1.09361 0.91353 1.79677 1.79156 1.79965 0.22748 0.22799 0.22716 0.85138 0.78447 0.88897 0.79517 0.70232 0.83735 0.74384 1.22399 0.97500 1.00905 1.10110 0.91261 1.80379 1.78279 1.80136 0.22630 0.22823 0.22714 0.94762 0.67773 0.90864 0.90148 0.49463 0.90809 0.74384 1.22400 0.97500 1.00862 1.10514 0.89916 1.78208 1.80424 1.80180 0.22820 0.22611 0.22699 0.67017 0.95510 0.91562 0.47444 0.89533 0.91360 1.13253 0.85911 0.98439 0.83915 1.26960 1.15264 0.95591 0.35518 0.24542 0.32373 1.17448 0.81379 0.70210 0.92319 0.85370 0.89597 0.78218 0.13541 0.20024 0.13204 1.17429 0.81394 0.71869 0.75170 0.87342 0.81403 0.95191 0.06549 0.07370 0.28579 1.17441 0.81387 0.75378 0.52497 0.92061 0.83014 0.83064 -0.12254 -0.07663 0.22287 1.17452 0.81386 0.79599 0.22170 0.90429 0.88955 0.72030 -0.00754 0.04281 0.13535 1.17426 0.81393 0.74832 0.57663 0.84676 0.95144 0.84465 -0.07212 0.12232 0.23878 0.50158 0.13349 0.1154 -2.0896 1.0807 2.3554 -98.7021 -103.4745 -93.1198 -4.4020 -0.5743 1.2846 -0.2700 -5.0424 5.3124 -4.4020 -0.5743 1.2846 54.9581 29.1934 15.0507 6.9408 11.3155 3.7399 11.6241 21.3260 4.0885 0.7722 -1713.4997 -1484.8975 -401.8150 45.6363 -3.5755 22.4696 8.2835 1.2951 16.7906 -550.8002 -351.6894 -309.4437 -1.2636 -0.0432 23.7527 0 0 0 0 0 0 0 0 0 0 0 0 253.31789999999995 AuxInfo=1/0/N:11,10,9,8,7,5,4,3,1,2,6/E:(9,10)/CRV:1.3,2.3,3.3,11.1/rA:12ClClClClClO1CCC3C3C3H/rB:;;;;;s1s2;s3s7;s4s7;s6s8;s5s9s10;s8;/rC:;;;;;;;;;;;; 0.000000 3.031578 0.000000 3.987392 3.229911 0.000000 3.439373 3.551081 5.657386 0.000000 5.455938 5.164868 5.601413 3.474074 0.000000 5.159238 4.731932 3.218063 5.214186 3.236196 0.000000 1.877796 1.870906 2.900169 2.864543 4.110491 3.672533 0.000000 2.829706 2.885853 1.846520 4.113469 4.126971 2.505375 1.558245 0.000000 2.809164 2.756579 4.028976 1.764996 2.813038 3.554741 1.510441 2.414399 0.000000 4.001075 3.696629 2.838565 4.075137 2.855210 1.245222 2.468686 1.553915 2.357818 0.000000 3.867029 3.626859 4.000267 2.801644 1.768703 2.458228 2.388297 2.423495 1.369996 1.490020 0.000000 2.709591 3.742400 2.384455 4.564348 4.596103 2.935442 2.177879 1.102510 2.983052 2.170890 3.001431 0.000000 0.6296370 0.5072611 0.3429566 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= 143 143 146 146 146 MxSgAt= 12 MxSgA2= 12. 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 12 12 12 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 12 12 12 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 12 12 12 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 12 12 12 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 12 12 12 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 12 12 12 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 12 12 12 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= 3916 NPrTT= 17995 LenC2= 3298 LenP2D= 10153. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 1.65D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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= 146 146 146 146 146 MxSgAt= 12 MxSgA2= 12. 1 Closed 1 0 1 -2565.67389756683 -2564.93127598923 0.742621577598 -2565.57565766322 -0.644381673989 -2565.81276170097 -0.237104037744 -2565.81513860895 -0.002376907986 -2565.83206336129 -0.016924752338 -2565.83404364989 -0.001980288595 -2565.83443455000 -0.000390900117 -2565.83447827797 -0.000043727970 -2565.83448186580 -0.000003587827 -2565.83466345954 -0.000181593737 -2565.83466309552 0.000000364022 -2565.83466339591 -0.000000300394 -2565.83466390680 -0.000000510887 -2565.83466403015 -0.000000123350 -2565.83466403518 -0.000000005030 -2565.83466403527 -0.000000000089 -2565.83466403531 -0.000000000040 -2565.83466403534 -0.000000000037 -2565.83466404 19 2.559264226174e+03 -8.401050085567e+03 2.118327636111e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491428. IVT= 89710 IEndB= 89710 NGot= 939524096 MDV= 871823381 LenX= 871823381 LenY= 871799836 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.54014725e-02 -8.22120305e-01 4.25175780e-01 1 2 3 4 5 6 7 8 9 10 11 12 17 17 17 17 17 8 6 6 6 6 6 1 -0.021255267 -0.019286397 0.025422673 -0.013544475 -0.001595584 -0.029203978 -0.024320427 0.024750705 -0.012313271 0.002053855 -0.032738967 -0.002680225 0.038798416 -0.005472876 -0.003554240 0.018890561 0.043091706 -0.003007602 0.020321920 0.013480205 0.008283756 0.009434613 -0.014736709 0.004776263 -0.015498468 -0.017473290 0.001301164 0.016897525 -0.007562046 0.001371404 -0.027227966 0.022356122 0.006046636 -0.004550289 -0.004812870 0.003557421 0.043091706 0.018209376 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -2565.85478614650 -2565.85485730271 -0.000071156207 -2565.85485736394 -0.000000061223 -2565.85485793307 -0.000000569139 -2565.85502236184 -0.000164428761 -2565.85502256715 -0.000000205311 -2565.85502193866 0.000000628482 -2565.85502272549 -0.000000786827 -2565.85502276743 -0.000000041936 -2565.85502276914 -0.000000001710 -2565.85502276929 -0.000000000156 -2565.85502276933 -0.000000000035 -2565.85502276930 0.000000000032 -2565.85502277 13 2.558273597218e+03 -8.331144081881e+03 2.084016968161e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491428. IVT= 89710 IEndB= 89710 NGot= 939524096 MDV= 871823381 LenX= 871823381 LenY= 871799836 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= 11628 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 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 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 V V V V -100.767919 -100.759474 -100.740028 -100.739192 -100.728375 -18.812645 -10.083301 -10.050412 -10.042925 -10.027739 -10.022200 -9.246579 -9.238044 -9.218635 -9.217720 -9.206851 -7.072912 -7.064466 -7.058838 -7.057296 -7.050183 -7.048809 -7.045145 -7.044536 -7.033795 -7.030534 -7.030132 -7.029493 -7.029035 -7.018369 -7.018114 -1.011985 -0.908167 -0.852461 -0.835096 -0.807074 -0.779377 -0.777650 -0.677657 -0.651099 -0.566408 -0.534499 -0.498635 -0.482170 -0.447067 -0.440891 -0.431305 -0.416018 -0.410255 -0.402000 -0.361500 -0.340886 -0.329069 -0.318822 -0.316918 -0.305091 -0.302789 -0.292597 -0.291569 -0.282935 -0.273771 -0.256474 -0.156165 -0.110752 -0.096889 -0.062065 -0.031977 -0.021336 -0.012857 0.076704 0.111391 0.115896 0.146205 0.184204 0.225157 0.230868 0.246936 0.272700 0.293879 0.296263 0.317839 0.333339 0.343028 0.364655 0.374282 0.390755 0.407783 0.426219 0.453889 0.459307 0.475645 0.490563 0.556930 0.566889 0.582481 0.619611 0.626509 0.636793 0.643274 0.650464 0.668961 0.692386 0.704713 0.710422 0.728455 0.739369 0.753722 0.774717 0.785477 0.793935 0.842245 0.871521 0.898109 0.905749 0.924460 1.001019 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-0.03435 0.01178 -0.00976 -0.05474 -0.04478 -0.01384 0.01723 0.03895 -0.05442 0.10478 0.00796 -0.03064 0.12140 -0.05137 -0.07499 -0.03373 0.14914 0.05007 -0.25286 0.07533 -0.04225 -0.28666 -0.34035 0.22791 -1.10654 1.54601 -1.00438 0.48095 -0.06070 0.01125 -1.00928 -0.01795 -0.30903 -0.70893 0.21206 -1.39029 0.06697 -0.43921 1.11280 0.23471 -0.04726 -1.17936 -1.20241 -0.20506 -0.46815 -0.27357 0.10631 -0.06818 -0.01585 0.27906 -0.68571 0.24656 0.42957 -0.33349 0.40176 0.25690 -0.98571 0.33732 0.31949 0.48040 0.42419 -0.07103 0.00444 -0.87387 0.36474 0.27625 -1.41719 1.02009 -1.14678 1.98390 -1.13470 0.58654 0.74640 2.20780 0.00261 0.01881 -0.06380 -0.08157 -0.16688 -0.04605 -0.06368 0.02361 -0.01951 -0.00237 0.05516 -0.06444 -0.11252 0.00199 -0.03638 -0.02039 -0.19130 -0.17275 0.09334 -0.16695 0.01399 -0.07996 -0.17748 -0.00500 -0.10208 0.01723 -0.01069 -0.03661 -0.03737 0.01436 -0.03788 0.00402 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 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 5 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 6 O 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 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 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 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 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|6 O 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 0.74387 1.22397 0.97488 1.01110 1.09418 0.91395 1.79570 1.79910 1.79174 0.22794 0.22761 0.22837 0.83305 0.87687 0.78159 0.80681 0.87628 0.70408 0.74388 1.22395 0.97505 1.01084 1.09645 0.91647 1.79854 1.80326 1.78456 0.22767 0.22705 0.22911 0.86974 0.93281 0.68819 0.85456 0.93569 0.57067 0.74386 1.22399 0.97463 1.01119 1.09569 0.91678 1.79534 1.79173 1.79966 0.22789 0.22828 0.22746 0.82935 0.78256 0.88554 0.79930 0.73901 0.86036 0.74387 1.22396 0.97534 1.00903 1.10569 0.91148 1.80398 1.78128 1.80147 0.22637 0.22860 0.22721 0.94887 0.65502 0.90893 0.91106 0.50767 0.91256 0.74386 1.22397 0.97528 1.00906 1.10419 0.91281 1.78112 1.80383 1.80185 0.22866 0.22649 0.22731 0.65229 0.94564 0.91242 0.51449 0.91305 0.92984 1.13260 0.85904 0.98919 0.85368 1.26745 1.12841 0.95451 0.36065 0.24654 0.32856 1.17468 0.81379 0.70832 0.92001 0.82561 0.87589 0.74047 0.11013 0.15246 0.16494 1.17444 0.81394 0.71940 0.78240 0.84397 0.78985 0.93690 0.09177 0.07087 0.25007 1.17449 0.81395 0.75226 0.56132 0.90645 0.81425 0.81094 -0.10900 -0.06616 0.22152 1.17460 0.81393 0.79475 0.25968 0.88592 0.87969 0.70862 0.00206 0.03624 0.14474 1.17447 0.81393 0.74992 0.62540 0.80735 0.92297 0.82612 -0.06182 0.06631 0.24304 0.49871 0.15205 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 Cl Cl Cl Cl Cl O C C C C C H 0.088899 0.111518 0.067391 0.117609 0.093848 -0.120629 -0.486298 -0.473633 0.119966 0.299772 -0.167684 0.349239 0.00000 8.84435960e-02 -8.14583647e-01 3.89271635e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2248 -2.0705 0.9894 2.3057 -100.0337 -103.1784 -93.8082 -4.5787 -0.7465 1.1841 -1.0269 -4.1716 5.1986 -4.5787 -0.7465 1.1841 54.8107 29.2857 15.5101 7.7119 12.6971 3.2460 11.5634 22.4440 3.1795 0.2165 -1815.1644 -1562.6035 -431.7713 44.0098 -6.2624 21.0047 8.6810 -1.8881 17.6585 -581.8571 -371.9370 -328.6815 -1.2378 -2.4059 25.1448 0 -2565.8550228 3.866E-9 1.177E-4 -0.7635034,-3.1015073,3.8650107,-3.4041733,-0.5549685,0.8803625 C01 [X(C5H1Cl5O1)] 0.0884436 -0.8145836 0.3892716 @ -0.000080031 -0.000046085 0.000118099 0.000003925 0.000005585 0.000038196 -0.000065079 0.000072927 -0.000057016 0.000008522 -0.000267686 -0.000028551 0.000058249 -0.000009116 0.000007091 0.000106387 0.000135608 0.000027890 -0.000005448 -0.000138214 -0.000279923 0.000212113 0.000163445 0.000112138 -0.000006552 0.000320664 0.000094645 -0.000145164 -0.000168160 -0.000059026 -0.000046672 -0.000065438 0.000030165 -0.000040248 -0.000003530 -0.000003708 253.31789999999995 AuxInfo=1/0/N:11,10,9,8,7,5,4,3,1,2,6/E:(9,10)/CRV:1.3,2.3,3.3,11.1/rA:12ClClClClClO1CCC3C3C3H/rB:;;;;;s1s2;s3s7;s4s7;s6s8;s5s9s10;s8;/rC:;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000110687 EM64L-G09RevD.01 9-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 30 C1[X(C5HCl5O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 253.31789999999995 0 1 AuxInfo=1/0/N:11,10,9,8,7,5,4,3,1,2,6/E:(9,10)/CRV:1.3,2.3,3.3,11.1/rA:12ClClClClClO1CCC3C3C3H/rB:;;;;;s1s2;s3s7;s4s7;s6s8;s5s9s10;s8;/rC:;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27852.inp" -scrdir="/scratch/" chk=000110687-Freq.chk nprocshared=4 mem=3GB #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 000110687 1 2 3 4 5 6 7 8 9 10 11 12 35 35 35 35 35 16 12 12 12 12 12 1 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 3 3 3 3 3 0 0 0 0 0 0 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 (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| 0.000405 0.000142 0.028572 0.011330 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.447878e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1122.9984736068 152 328 152 62 62 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 12 12 12 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 253.31789999999995 AuxInfo=1/0/N:11,10,9,8,7,5,4,3,1,2,6/E:(9,10)/CRV:1.3,2.3,3.3,11.1/rA:12ClClClClClO1CCC3C3C3H/rB:;;;;;s1s2;s3s7;s4s7;s6s8;s5s9s10;s8;/rC:;;;;;;;;;;;; 0.000000 3.031579 0.000000 3.987391 3.229910 0.000000 3.439374 3.551082 5.657387 0.000000 5.455938 5.164867 5.601413 3.474074 0.000000 5.159238 4.731931 3.218064 5.214186 3.236196 0.000000 1.877796 1.870906 2.900170 2.864543 4.110491 3.672533 0.000000 2.829706 2.885853 1.846520 4.113470 4.126971 2.505375 1.558245 0.000000 2.809165 2.756579 4.028977 1.764996 2.813038 3.554742 1.510441 2.414400 0.000000 4.001076 3.696629 2.838566 4.075137 2.855210 1.245222 2.468686 1.553915 2.357818 0.000000 3.867029 3.626859 4.000268 2.801645 1.768702 2.458227 2.388296 2.423496 1.369996 1.490020 0.000000 2.709591 3.742400 2.384455 4.564348 4.596103 2.935442 2.177879 1.102510 2.983053 2.170890 3.001432 0.000000 C5HCl5O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 253.31789999999995 AuxInfo=1/0/N:11,10,9,8,7,5,4,3,1,2,6/E:(9,10)/CRV:1.3,2.3,3.3,11.1/rA:12ClClClClClO1CCC3C3C3H/rB:;;;;;s1s2;s3s7;s4s7;s6s8;s5s9s10;s8;/rC:;;;;;;;;;;;; 0.6296370 0.5072610 0.3429566 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= 3916 NPrTT= 17995 LenC2= 3298 LenP2D= 10153. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 1.65D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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= 146 146 146 146 146 MxSgAt= 12 MxSgA2= 12. 1 Closed 1 0 1 -2565.69771862802 -2564.91790278587 0.779815842154 -2565.57486750939 -0.656964723518 -2565.83517426299 -0.260306753607 -2565.83092670627 0.004247556720 -2565.83883339365 -0.007906687373 -2565.85417902162 -0.015345627969 -2565.85476009388 -0.000581072268 -2565.85485194191 -0.000091848027 -2565.85486119909 -0.000009257174 -2565.85501339508 -0.000152195990 -2565.85501328128 0.000000113791 -2565.85501319316 0.000000088125 -2565.85501363942 -0.000000446266 -2565.85501375164 -0.000000112220 -2565.85501375522 -0.000000003576 -2565.85501375531 -0.000000000086 -2565.85501375540 -0.000000000089 -2565.85501375534 0.000000000057 -2565.85501376 19 2.558273501138e+03 -8.331143675220e+03 2.084016686720e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=69491668. IVT= 89950 IEndB= 89950 NGot= 402653184 MDV= 334952229 LenX= 334952229 LenY= 334928684 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= 11628 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= 12. Will process 13 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111 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= 402652908 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=69405782. 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 39 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 36 vectors produced by pass 0 Test12= 1.43D-14 2.56D-09 XBig12= 3.90D+02 1.47D+01. AX will form 36 AO Fock derivatives at one time. 36 vectors produced by pass 1 Test12= 1.43D-14 2.56D-09 XBig12= 1.32D+02 1.81D+00. 36 vectors produced by pass 2 Test12= 1.43D-14 2.56D-09 XBig12= 9.67D-01 1.74D-01. 36 vectors produced by pass 3 Test12= 1.43D-14 2.56D-09 XBig12= 3.17D-03 5.32D-03. 36 vectors produced by pass 4 Test12= 1.43D-14 2.56D-09 XBig12= 2.09D-06 1.77D-04. 18 vectors produced by pass 5 Test12= 1.43D-14 2.56D-09 XBig12= 4.36D-10 2.10D-06. 3 vectors produced by pass 6 Test12= 1.43D-14 2.56D-09 XBig12= 1.36D-13 5.32D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 201 with 39 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 106.40 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 121.687 -3.413 126.175 1.436 0.951 71.327 210.383 -22.079 299.834 7.869 1.164 134.368 (Enter /mnt/data/applications/G09/g09/l716.exe) PT345.600S Wed Aug 9 20:40:57 2017 -100.76793 -100.75947 -100.74003 -100.73919 -100.72839 -18.81265 -10.08330 -10.05042 -10.04292 -10.02774 -10.02221 -9.24658 -9.23804 -9.21864 -9.21772 -9.20686 -7.07292 -7.06446 -7.05884 -7.05730 -7.05018 -7.04880 -7.04515 -7.04453 -7.03381 -7.03054 -7.03014 -7.02949 -7.02904 -7.01838 -7.01812 -1.01199 -0.90817 -0.85246 -0.83510 -0.80708 -0.77938 -0.77765 -0.67766 -0.65110 -0.56641 -0.53450 -0.49863 -0.48217 -0.44707 -0.44089 -0.43131 -0.41602 -0.41026 -0.40200 -0.36150 -0.34089 -0.32907 -0.31881 -0.31691 -0.30510 -0.30279 -0.29260 -0.29158 -0.28294 -0.27377 -0.25648 -0.15617 -0.11076 -0.09689 -0.06206 -0.03197 -0.02134 -0.01286 0.07669 0.11140 0.11591 0.14620 0.18419 0.22516 0.23087 0.24694 0.27271 0.29385 0.29626 0.31784 0.33331 0.34301 0.36465 0.37429 0.39074 0.40777 0.42619 0.45390 0.45928 0.47563 0.49056 0.55689 0.56688 0.58248 0.61959 0.62650 0.63679 0.64327 0.65044 0.66895 0.69239 0.70470 0.71040 0.72843 0.73934 0.75370 0.77470 0.78548 0.79394 0.84226 0.87152 0.89810 0.90575 0.92447 1.00102 1.07589 1.08340 1.16742 1.24917 1.62810 5.79818 5.80464 5.82238 5.82642 5.83558 5.84760 5.85867 5.86716 5.86896 5.87210 5.87989 5.88910 5.89557 5.91277 5.93594 8.55927 8.63235 8.73349 8.79713 8.86995 22.22099 22.45337 22.45994 22.56418 22.62110 41.48949 217.43140 217.51096 217.62614 217.69499 217.78976 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 Cl Cl Cl Cl Cl O C C C C C H 0.088929 0.111519 0.067403 0.117602 0.093828 -0.120609 -0.486291 -0.473764 0.119980 0.299768 -0.167644 0.349280 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 Cl Cl Cl Cl Cl O C C C C C 0.088929 0.111519 0.067403 0.117602 0.093828 -0.120609 -0.486291 -0.124484 0.119980 0.299768 -0.167644 0.00000 -3.92572828e-01 -7.33487771e-01 -3.61352335e-01 1.21687292e+02 -3.41253740e+00 1.26174818e+02 1.43620430e+00 9.50849217e-01 7.13267898e+01 -7.8688 -4.1757 -0.0037 -0.0026 -0.0010 3.2865 32.6327 71.9221 126.1626 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 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 32.6062 71.9204 126.1623 149.9039 159.0799 164.6214 180.6476 224.9097 264.4152 309.6531 323.4378 345.4022 429.9749 482.2995 528.4835 617.7898 642.8008 716.7443 735.9304 807.7004 863.8534 951.7622 1035.3122 1144.7711 1175.7851 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