Gaussian 09 GINC-KIMIK2031 CBGUSER 000047889 EM64L-G09RevD.01 13-May-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 202.98239999999993 0 1 AuxInfo=1/0/N:11,10,8,7,9,12,2,1,6,5,3,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,10.2,12.1/rA:16ClClOO1N2NC3C3C3C3C3C3HHHH/rB:;;;;;s6;s1s7;s5s8;s2s7;s5s10;s3s4s9;s11;s6;s6;s3;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15250.inp" -scrdir="/scratch/" chk=000047889.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 000047889 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 35 35 16 16 14 14 12 12 12 12 12 12 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 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 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 R16 1 2 3 3 4 5 5 6 6 6 7 7 8 9 10 11 8 10 12 16 12 9 11 7 14 15 8 10 9 12 11 13 1.7285 1.7216 1.3603 0.981 1.2336 1.3519 1.3519 1.4155 1.0114 1.0113 1.3904 1.3906 1.3857 1.4572 1.3857 1.0859 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 12 9 7 7 14 6 6 8 1 1 7 5 5 8 2 2 7 5 5 10 3 3 4 3 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 16 11 14 15 15 8 10 10 7 9 9 8 12 12 7 11 11 10 13 13 4 9 9 111.8545 116.372 119.8697 119.8912 120.239 120.3124 119.9496 119.738 121.2079 120.8811 117.911 124.0339 113.8502 122.1159 122.6897 119.4102 117.9001 124.0451 114.3892 121.5656 122.3254 112.3617 125.3129 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 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 16 16 11 11 9 9 14 14 15 15 6 6 10 10 6 6 8 8 1 1 7 7 5 5 8 8 2 2 7 7 3 3 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 9 9 11 11 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 12 12 12 12 11 11 11 11 4 9 8 12 10 13 8 10 8 10 1 9 1 9 2 11 2 11 5 12 5 12 3 4 3 4 5 13 5 13 -0.031 -179.9676 -0.0084 179.9988 0.0017 -179.998 0.0446 -179.9567 179.949 -0.0523 0.0016 179.9975 -179.9971 -0.0012 -0.0039 179.9965 179.9949 -0.0048 -179.9959 -0.0036 0.0082 -179.9995 59.9369 -119.9974 -120.0561 60.0096 -179.995 0.0047 0.0047 -179.9956 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 79 100 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 16 16 16 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= 19568 LenC2= 3539 LenP2D= 11984. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 1.17D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00139 0.01486 0.01488 0.01977 0.02028 0.02221 0.02226 0.02248 0.02254 0.02270 0.02320 0.02566 0.05777 0.14053 0.14701 0.16002 0.16068 0.16748 0.22129 0.23681 0.24742 0.25002 0.25032 0.25206 0.25736 0.26337 0.29036 0.32963 0.35309 0.36141 0.40754 0.43827 0.44789 0.45746 0.45752 0.47532 0.48871 0.51698 0.52916 0.53954 0.59004 0.90491 RFO step: Lambda=-3.98895659D-08. 1 2 3 0.00171584 0.00000297 0.00000000 0.00000238 0.00000017 0.00000017 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 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 3.44730 3.44878 2.63125 1.88306 2.36359 2.59150 2.57158 2.59255 1.92401 1.92369 2.70652 2.69688 2.66406 2.84632 2.64822 2.06770 1.89753 2.06543 2.09131 2.09295 2.09892 2.13901 2.13835 2.00582 2.03007 2.14044 2.11210 2.12845 2.02412 2.12948 2.06508 2.09875 2.11934 2.13511 2.04009 2.10799 2.14359 1.94588 2.19370 0.05470 -3.08042 -0.00964 3.08157 0.01014 -3.13267 -0.00079 -3.14126 -3.14146 0.00125 -0.02150 -3.12776 3.11905 0.01279 -0.00630 3.12814 3.13634 -0.01241 -3.10615 0.08886 -0.00217 -3.09035 0.75686 -2.37803 -2.43514 0.71315 3.13555 -0.00478 0.00124 -3.13909 -0.00002 -0.00002 -0.00003 -0.00001 -0.00006 -0.00010 -0.00006 0.00000 0.00000 0.00000 -0.00002 -0.00003 -0.00001 -0.00005 0.00000 -0.00001 0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00002 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00012 -0.00013 0.00000 -0.00001 0.00006 0.00004 -0.00007 0.00000 0.00000 0.00000 0.00006 -0.00003 0.00011 -0.00009 0.00003 0.00001 -0.00016 0.00012 -0.00002 0.00000 0.00002 -0.00005 -0.00008 0.00013 -0.00016 0.00024 -0.00009 -0.00008 0.00009 0.00000 0.00007 0.00001 -0.00008 0.00000 0.00001 0.00000 -0.00012 0.00009 0.00003 -0.00024 -0.00023 -0.00001 0.00012 0.00001 -0.00002 0.00005 0.00004 -0.00003 -0.00004 -0.00008 -0.00002 -0.00007 -0.00001 -0.00002 0.00001 -0.00002 0.00000 0.00009 -0.00005 0.00001 -0.00013 -0.00377 -0.00376 -0.00364 -0.00363 0.00002 0.00005 0.00000 0.00002 0.00000 0.00002 -0.00003 -0.00001 -0.00006 -0.00018 -0.00010 0.00001 0.00000 0.00000 -0.00002 -0.00003 -0.00002 -0.00008 0.00001 -0.00002 0.00008 0.00004 0.00003 0.00006 -0.00009 -0.00003 0.00010 -0.00008 -0.00010 0.00008 0.00001 0.00002 0.00002 -0.00003 -0.00005 -0.00001 0.00005 -0.00005 0.00010 -0.00005 0.00004 -0.00008 0.00004 0.00036 0.00029 0.00002 0.00002 -0.00017 0.00021 -0.00005 -0.00005 0.00001 0.00002 -0.00017 -0.00002 -0.00017 -0.00003 -0.00014 -0.00012 -0.00013 -0.00011 0.00023 0.00024 0.00007 0.00007 -0.00034 -0.00041 -0.00034 -0.00041 0.00024 -0.00016 0.00022 -0.00018 -0.00012 -0.00011 -0.00004 -0.00002 0.00000 -0.00014 -0.00017 0.00001 0.00000 0.00000 0.00004 -0.00007 0.00010 -0.00017 0.00004 -0.00001 -0.00007 0.00016 0.00001 0.00006 -0.00007 -0.00008 0.00002 0.00006 -0.00026 0.00033 -0.00007 -0.00007 0.00011 -0.00004 0.00002 0.00001 -0.00003 -0.00005 0.00011 -0.00006 -0.00008 0.00001 0.00007 0.00012 0.00006 0.00001 0.00014 -0.00016 0.00020 -0.00001 -0.00001 -0.00001 -0.00002 -0.00025 -0.00004 -0.00024 -0.00003 -0.00015 -0.00010 -0.00016 -0.00011 0.00032 0.00018 0.00009 -0.00005 -0.00410 -0.00417 -0.00398 -0.00404 0.00026 -0.00010 0.00021 -0.00015 3.44718 3.44867 2.63121 1.88304 2.36359 2.59135 2.57141 2.59256 1.92401 1.92368 2.70656 2.69682 2.66416 2.84615 2.64825 2.06768 1.89746 2.06559 2.09132 2.09301 2.09885 2.13893 2.13837 2.00588 2.02981 2.14076 2.11203 2.12839 2.02423 2.12944 2.06510 2.09876 2.11931 2.13506 2.04020 2.10793 2.14351 1.94588 2.19377 0.05482 -3.08036 -0.00963 3.08171 0.00998 -3.13248 -0.00079 -3.14127 -3.14148 0.00124 -0.02175 -3.12780 3.11880 0.01275 -0.00645 3.12804 3.13618 -0.01251 -3.10583 0.08904 -0.00208 -3.09040 0.75276 -2.38220 -2.43912 0.70911 3.13581 -0.00489 0.00146 -3.13924 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000099 0.000020 0.007177 0.001716 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.210087e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 2 3 3 4 5 5 6 6 6 7 7 8 9 10 11 8 10 12 16 12 9 11 7 14 15 8 10 9 12 11 13 1.8242 1.825 1.3924 0.9965 1.2508 1.3714 1.3608 1.3719 1.0181 1.018 1.4322 1.4271 1.4098 1.5062 1.4014 1.0942 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 12 9 7 7 14 6 6 8 1 1 7 5 5 8 2 2 7 5 5 10 3 3 4 3 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 16 11 14 15 15 8 10 10 7 9 9 8 12 12 7 11 11 10 13 13 4 9 9 108.7204 118.3406 119.8233 119.9174 120.2592 122.5564 122.5184 114.9252 116.3147 122.6381 121.0146 121.9512 115.9734 122.01 118.3202 120.2494 121.4291 122.3326 116.8887 120.7787 122.8185 111.4906 125.6898 -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 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 16 16 11 11 9 9 14 14 15 15 6 6 10 10 6 6 8 8 1 1 7 7 5 5 8 8 2 2 7 3 3 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 12 12 9 9 11 11 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 12 12 12 12 11 11 11 4 9 8 12 10 13 8 10 8 10 1 9 1 9 2 11 2 11 5 12 5 12 3 4 3 4 5 13 5 3.1339 -176.4949 -0.5523 176.5612 0.5808 -179.4888 -0.0451 -179.9807 -179.9926 0.0718 -1.2319 -179.2074 178.7082 0.7327 -0.3609 179.2294 179.6989 -0.7108 -177.9693 5.0911 -0.1243 -177.0639 43.365 -136.2509 -139.5233 40.8607 179.6537 -0.274 0.0712 -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 0 202.98239999999993 AuxInfo=1/0/N:11,10,8,7,9,12,2,1,6,5,3,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,10.2,12.1/rA:16ClClOO1N2NC3C3C3C3C3C3HHHH/rB:;;;;;s6;s1s7;s5s8;s2s7;s5s10;s3s4s9;s11;s6;s6;s3;/rC:;;;;;;;;;;;;;;;; 0.000000 5.453632 0.000000 4.009791 6.501747 0.000000 3.185902 6.719177 2.273045 0.000000 3.994726 3.973868 2.812535 3.341921 0.000000 3.011392 3.035231 5.781287 5.453077 4.210788 0.000000 2.722417 2.735633 4.569007 4.417975 2.795292 1.415501 0.000000 1.728509 4.014510 3.433754 3.108056 2.417607 2.433842 1.390414 0.000000 2.714140 4.448751 2.341392 2.392357 1.351933 3.683328 2.378473 1.385687 0.000000 4.008603 1.721643 4.842669 5.017213 2.417644 2.429529 1.390555 2.405204 2.728870 0.000000 4.456662 2.688318 4.076834 4.532281 1.351861 3.680516 2.378432 2.728695 2.297587 1.385658 0.000000 3.057734 5.901563 1.360289 1.233595 2.354640 4.921007 3.737497 2.488083 1.457204 4.183934 3.596049 0.000000 5.540467 2.857890 4.719539 5.351424 2.054074 4.584409 3.380173 3.813351 3.256546 2.162111 1.085946 4.408691 0.000000 2.573627 4.044627 5.949053 5.428500 4.796966 1.011360 2.110079 2.640818 4.014195 3.341272 4.485059 5.048662 5.456944 0.000000 4.020419 2.601975 6.622351 6.383607 4.794007 1.011324 2.110269 3.344461 4.485807 2.634225 4.008175 5.806003 4.749340 1.753801 0.000000 4.558250 7.468864 0.981010 2.388752 3.715823 6.630250 5.463349 4.247548 3.208886 5.797373 5.016745 1.950967 5.623400 6.712920 7.508050 0.000000 1.2445729 0.4950269 0.3700596 -14.01714 -10.04347 -9.99935 -9.98633 -9.98277 -9.96942 -9.95556 -9.22096 -9.21830 -7.04638 -7.04387 -7.03255 -7.03248 -7.02996 -7.02962 -1.03988 -0.95144 -0.91692 -0.87511 -0.84788 -0.82289 -0.73445 -0.72325 -0.63768 -0.60520 -0.57883 -0.52871 -0.52041 -0.46929 -0.46077 -0.44596 -0.42702 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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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S 0.74383 1.22402 0.97483 1.00901 1.09356 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0.19895 0.93436 0.76028 0.79200 0.15226 0.15132 0.09920 0.51684 0.20768 0.48983 0.18497 0.49045 0.18530 0.47757 0.13469 -2.7520 -1.8428 1.4694 3.6233 -72.2649 -77.6271 -85.9443 6.8795 5.9359 -2.2038 6.3472 0.9850 -7.3322 6.8795 5.9359 -2.2038 78.4532 12.3238 -4.0929 -1.0205 13.1641 27.1283 19.5133 12.5057 -0.4141 -0.9290 -2006.2356 -908.6856 -153.6151 223.1227 96.9562 94.6208 -0.2199 -5.8184 8.5452 -499.9135 -422.2107 -199.3243 -1.5838 -5.2065 27.6962 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 202.98239999999993 AuxInfo=1/0/N:11,10,8,7,9,12,2,1,6,5,3,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,10.2,12.1/rA:16ClClOO1N2NC3C3C3C3C3C3HHHH/rB:;;;;;s6;s1s7;s5s8;s2s7;s5s10;s3s4s9;s11;s6;s6;s3;/rC:;;;;;;;;;;;;;;;; 0.000000 5.565978 0.000000 4.368938 6.713629 0.000000 3.131827 6.900307 2.321840 0.000000 4.125149 4.089832 2.779254 3.522350 0.000000 3.017567 3.063622 6.017760 5.433786 4.246014 0.000000 2.774086 2.799742 4.802169 4.472842 2.874158 1.371920 0.000000 1.824233 4.102572 3.619554 3.086002 2.431922 2.459307 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IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 139 139 139 139 139 MxSgAt= 16 MxSgA2= 16. 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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= 19568 LenC2= 3520 LenP2D= 11861. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 1.22D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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= 138 138 138 138 138 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -1410.09822114502 -1410.00399775599 0.094223389032 -1410.22084152333 -0.216843767343 -1410.18258840211 0.038253121222 -1410.30841799475 -0.125829592641 -1410.32282043858 -0.014402443827 -1410.32464416793 -0.001823729354 -1410.32511111188 -0.000466943952 -1410.32512218302 -0.000011071133 -1410.32512402558 -0.000001842561 -1410.32522190178 -0.000097876205 -1410.32522201198 -0.000000110201 -1410.32522182299 0.000000188988 -1410.32522217208 -0.000000349087 -1410.32522218337 -0.000000011291 -1410.32522218396 -0.000000000591 -1410.32522218399 -0.000000000025 -1410.32522218401 -0.000000000022 -1410.32522218403 -0.000000000020 -1410.32522218 19 1.406455210075e+03 -5.070490448025e+03 1.385059345141e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56108778. IVT= 82518 IEndB= 82518 NGot= 939524096 MDV= 884939559 LenX= 884939559 LenY= 884918382 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.08271583e+00 -7.25017591e-01 5.78113475e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 17 8 8 7 7 6 6 6 6 6 6 1 1 1 1 0.011984160 -0.037061442 0.003517595 -0.042325314 0.002554621 0.000442678 -0.005750005 0.013727676 0.022803730 0.015802582 -0.015274863 -0.021473531 -0.004331964 0.007650217 0.001026152 0.016971378 0.021822979 -0.001583952 -0.047759175 -0.060684962 0.004740058 0.004896990 0.024793068 -0.004455541 -0.001170282 0.008854053 0.003874444 0.029941506 0.015389254 -0.001307705 0.004945566 0.020601360 -0.003164517 0.014130985 -0.002720519 -0.000932562 -0.006011314 0.004902256 -0.000575277 0.001834094 -0.004559667 0.000226815 -0.004859875 0.000544878 0.000018305 0.011700670 -0.000538911 -0.003156694 0.060684962 0.017473512 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1410.34294834057 -1410.34303239313 -0.000084052559 -1410.34302953467 0.000002858457 -1410.34303340548 -0.000003870810 -1410.34303344532 -0.000000039845 -1410.34303351236 -0.000000067034 -1410.34303351564 -0.000000003288 -1410.34303351592 -0.000000000271 -1410.34303351597 -0.000000000050 -1410.34303351594 0.000000000022 -1410.34303352 10 1.405612558969e+03 -5.030453702728e+03 1.365634980474e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56108778. IVT= 82518 IEndB= 82518 NGot= 939524096 MDV= 884939559 LenX= 884939559 LenY= 884918382 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 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 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 V V -100.735309 -100.731329 -18.817223 -18.776599 -14.049825 -14.025203 -10.050510 -10.010709 -9.997485 -9.993432 -9.983803 -9.966568 -9.214090 -9.210096 -7.039771 -7.035997 -7.026110 -7.025903 -7.022054 -7.021708 -1.026833 -0.945770 -0.910830 -0.882169 -0.818328 -0.804829 -0.728395 -0.719174 -0.630348 -0.603956 -0.575043 -0.529991 -0.518249 -0.467054 -0.452933 -0.442704 -0.423743 -0.420633 -0.411188 -0.392580 -0.378118 -0.342563 -0.337496 -0.335941 -0.310152 -0.303805 -0.299025 -0.279722 -0.253926 -0.246136 -0.225491 -0.223121 -0.100878 -0.070930 -0.061179 -0.032682 -0.022724 0.036439 0.049751 0.067134 0.090072 0.125519 0.142613 0.149787 0.164174 0.204931 0.209930 0.233917 0.244566 0.250388 0.260166 0.277193 0.288694 0.300284 0.311631 0.325461 0.343924 0.353222 0.357072 0.361450 0.389706 0.405116 0.416815 0.422317 0.431347 0.446040 0.474746 0.496985 0.507555 0.525404 0.537447 0.577098 0.592887 0.608149 0.619715 0.642760 0.650927 0.672090 0.674289 0.703162 0.704704 0.729216 0.745852 0.759820 0.795330 0.809705 0.817554 0.831353 0.864942 0.905958 0.945996 0.962540 0.980257 1.011774 1.023306 1.085766 1.116193 1.139024 1.173891 1.245394 1.399471 1.423179 1.556394 1.677383 5.847405 5.859888 5.877358 5.890526 5.891879 5.920286 8.786539 8.849949 22.227739 22.466712 22.521947 22.568152 22.621273 22.702281 31.454495 31.509838 41.437057 41.522354 217.685137 217.764205 137.016900 137.016848 29.115972 29.117036 22.046223 22.045713 15.956697 15.956268 15.954710 15.954650 15.954225 15.954447 21.398457 21.398501 20.479609 20.479378 20.497341 20.498211 20.497738 20.498097 2.507412 2.852778 1.798765 1.941752 2.549283 2.655359 2.190786 2.110003 1.991414 1.795886 1.768238 1.471263 1.688585 1.668817 1.682367 2.177248 1.832335 1.806645 1.654153 1.672940 1.992480 2.296077 1.712398 1.594475 2.345047 2.211233 2.410474 2.446411 2.069478 2.046188 2.248840 1.780129 1.994864 1.797955 2.796688 2.194255 2.804766 1.647627 1.567013 2.124809 1.368587 1.895463 2.282685 1.934748 1.478713 1.627446 1.325259 1.351853 1.384929 1.771908 1.951816 1.531885 1.699377 2.132102 1.437147 2.011559 1.789211 1.954141 2.119637 2.089882 1.980784 2.001486 2.422937 2.083806 1.930702 2.366536 2.482817 2.811334 1.991994 3.243833 3.219204 2.670905 2.688616 2.762253 2.472322 2.907131 2.554495 2.917397 2.820174 2.722506 2.841916 2.504038 2.622030 2.623289 3.098962 2.853028 2.762496 2.888635 2.856075 2.915699 2.841652 2.687891 2.921511 2.911203 3.258322 2.965549 2.890634 3.209375 3.911866 2.969868 3.729594 3.913420 4.793840 5.212586 16.516583 16.514854 16.582580 16.549945 16.537006 16.509687 34.855206 34.906639 57.411140 57.405751 57.404340 57.396300 57.395511 57.385773 80.071537 80.069537 105.855872 105.842437 561.927589 562.012562 1.405612558969D+03 PT810.800S 2017-05-13T19:03:47.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Cl Cl O O N N C C C C C C H H H H 0.031787 0.009999 -0.371769 -0.213777 0.004739 -0.688471 0.720184 -0.407844 0.139161 -0.257661 -0.392623 0.113601 0.275485 0.325202 0.324247 0.387739 0.00000 -14.02520 -10.05051 -10.01071 -9.99749 -9.99343 -9.98380 -9.96657 -9.21409 -9.21010 -7.03977 -7.03600 -7.02611 -7.02590 -7.02205 -7.02171 -1.02683 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41.43706 41.52235 217.68514 217.76420 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 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|V|V -100.73531 -100.73133 -18.81722 -18.77660 -14.04982 -14.02520 -10.05051 -10.01071 -9.99749 -9.99343 -9.98380 -9.96657 -9.21409 -9.21010 -7.03977 -7.03600 -7.02611 -7.02590 -7.02205 -7.02171 -1.02683 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-0.03596 -0.04998 -0.21945 -0.00820 0.03001 0.20651 0.10935 0.03686 0.01286 -0.15676 0.20987 -0.06421 -0.18264 -0.42531 -0.48819 -1.34122 0.03380 -0.03591 -0.65057 -0.54880 0.14959 1.11348 0.61802 0.44490 -0.04822 -0.00252 -0.69850 -0.47511 -0.47826 -0.05853 0.29351 -0.05166 -0.07216 -0.19754 -0.32051 0.00337 0.00129 -0.01028 -0.01275 0.00370 -0.01303 -0.04847 -0.01349 -0.03670 0.05911 0.04505 -0.06226 -0.02309 0.03151 -0.00567 0.00016 -0.01602 -0.00380 -0.01022 -0.00265 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S 0.74385 1.22399 0.97507 1.00948 1.09394 0.93120 1.80046 1.78412 1.80249 0.22715 0.22876 0.22758 0.89727 0.68618 0.91728 0.89810 0.60969 0.96136 0.74384 1.22401 0.97484 1.00999 1.08921 0.93768 1.78214 1.80244 1.80268 0.22890 0.22717 0.22776 0.66103 0.92062 0.91779 0.57376 0.95099 0.97475 1.13239 0.85934 0.95908 0.88879 1.04401 1.19339 1.20091 0.24921 0.41534 0.43838 1.13257 0.85912 0.98011 0.85823 1.23411 1.07584 1.05628 0.36429 0.31869 0.33562 1.15981 0.83024 0.89439 0.76110 1.00202 1.04805 0.86048 0.02113 0.14449 0.28435 1.15902 0.83138 0.81484 0.75021 0.98720 0.97241 1.19963 0.20776 0.19957 0.52973 1.17438 0.81406 0.77014 0.20655 0.89873 0.88125 0.79584 -0.24176 -0.14286 0.16865 1.17441 0.81384 0.73036 0.78930 0.89322 0.78571 0.87625 0.01945 -0.00791 0.26976 1.17434 0.81399 0.76503 0.37341 0.90266 0.87194 0.81452 -0.05113 0.00297 0.21273 1.17443 0.81390 0.73843 0.71372 0.75025 0.92916 0.87819 -0.03596 -0.02705 0.27183 1.17439 0.81408 0.76768 0.48918 0.86429 0.96368 0.76866 0.18615 0.14297 0.20335 1.17462 0.81390 0.80665 0.23802 0.90896 0.77277 0.76092 0.14667 0.12186 0.12641 0.51117 0.21668 0.48406 0.18308 0.48510 0.18238 0.47301 0.14154 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Cl Cl O O N N C C C C C C H H H H -0.017957 -0.049577 -0.380848 -0.214857 -0.006045 -0.651752 0.675015 -0.344389 0.119553 -0.206896 -0.374432 0.129208 0.272143 0.332861 0.332521 0.385452 0.00000 -1.09365427e+00 -6.06653550e-01 3.39712885e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.7798 -1.5420 0.8635 3.2940 -72.9724 -78.5470 -85.5997 9.7032 3.9887 -2.4402 6.0673 0.4927 -6.5600 9.7032 3.9887 -2.4402 89.3724 19.1061 -9.5208 -5.0839 17.9668 17.0542 22.7590 14.2608 -3.0802 -3.5085 -2115.6596 -987.0412 -130.3152 267.4624 56.2904 97.5730 -5.7454 -26.9048 1.5973 -533.4762 -439.7303 -211.0049 -6.1226 -9.4622 26.3410 0 -1410.3430335 4.685E-9 2.834E-5 4.5109033,0.3663291,-4.8772324,7.2140594,2.9655027,-1.8142524 C01 [X(C6H4Cl2N2O2)] -1.0936543 -0.6066535 0.3397129 @ -0.000016048 0.000020474 0.000001768 0.000021804 -0.000007377 -0.000004783 -0.000012848 -0.000019613 -0.000018124 -0.000032933 0.000041971 0.000038923 -0.000026096 -0.000101281 0.000003551 0.000016551 0.000004322 -0.000001344 -0.000007454 0.000025463 -0.000003100 0.000018370 -0.000015609 -0.000008787 -0.000007385 0.000107827 -0.000001792 0.000000792 -0.000027983 -0.000001470 0.000060998 0.000021058 0.000021903 0.000006689 -0.000032351 -0.000019624 -0.000008994 -0.000012202 -0.000005289 -0.000004440 -0.000003142 -0.000003848 0.000003511 -0.000014205 -0.000002728 -0.000012516 0.000012649 0.000004745 202.98239999999993 AuxInfo=1/0/N:11,10,8,7,9,12,2,1,6,5,3,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,10.2,12.1/rA:16ClClOO1N2NC3C3C3C3C3C3HHHH/rB:;;;;;s6;s1s7;s5s8;s2s7;s5s10;s3s4s9;s11;s6;s6;s3;/rC:;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000047889 EM64L-G09RevD.01 13-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 42 C1[X(C6H4Cl2N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 202.98239999999993 0 1 AuxInfo=1/0/N:11,10,8,7,9,12,2,1,6,5,3,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,10.2,12.1/rA:16ClClOO1N2NC3C3C3C3C3C3HHHH/rB:;;;;;s6;s1s7;s5s8;s2s7;s5s10;s3s4s9;s11;s6;s6;s3;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15786.inp" -scrdir="/scratch/" chk=000047889-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 000047889 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 35 35 16 16 14 14 12 12 12 12 12 12 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 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 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| 0.000150 0.000054 0.008123 0.002835 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.372847e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 848.8631279974 144 328 144 52 52 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 16 16 16 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 202.98239999999993 AuxInfo=1/0/N:11,10,8,7,9,12,2,1,6,5,3,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,10.2,12.1/rA:16ClClOO1N2NC3C3C3C3C3C3HHHH/rB:;;;;;s6;s1s7;s5s8;s2s7;s5s10;s3s4s9;s11;s6;s6;s3;/rC:;;;;;;;;;;;;;;;; 0.000000 5.565978 0.000000 4.368939 6.713629 0.000000 3.131827 6.900306 2.321841 0.000000 4.125149 4.089832 2.779255 3.522351 0.000000 3.017567 3.063622 6.017761 5.433786 4.246014 0.000000 2.774086 2.799742 4.802169 4.472842 2.874158 1.371920 0.000000 1.824233 4.102572 3.619555 3.086002 2.431922 2.459307 1.432229 0.000000 2.844166 4.586028 2.396681 2.455850 1.371361 3.739361 2.473746 1.409762 0.000000 4.081578 1.825016 4.945138 5.098215 2.419828 2.454361 1.427129 2.410558 2.761446 0.000000 4.587205 2.805588 4.104049 4.699465 1.360820 3.730638 2.467035 2.763424 2.346114 1.401375 0.000000 3.204923 6.088810 1.392397 1.250760 2.441011 5.009831 3.866379 2.550918 1.506210 4.265293 3.697591 0.000000 5.681171 2.950148 4.727972 5.577564 2.096631 4.625154 3.460585 3.857334 3.323891 2.174944 1.094178 4.536839 0.000000 2.542955 4.077919 6.216476 5.360774 4.836184 1.018142 2.075601 2.668718 4.068250 3.369372 4.540736 5.127981 5.506298 0.000000 4.030614 2.599105 6.853097 6.388025 4.832466 1.017970 2.076419 3.374964 4.548526 2.666218 4.058581 5.904402 4.784687 1.765624 0.000000 4.892380 7.681191 0.996474 2.393133 3.712445 6.850226 5.679761 4.412065 3.258990 5.897853 5.058474 1.955086 5.655895 6.961586 7.725728 0.000000 C6H4Cl2N2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 202.98239999999993 AuxInfo=1/0/N:11,10,8,7,9,12,2,1,6,5,3,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,10.2,12.1/rA:16ClClOO1N2NC3C3C3C3C3C3HHHH/rB:;;;;;s6;s1s7;s5s8;s2s7;s5s10;s3s4s9;s11;s6;s6;s3;/rC:;;;;;;;;;;;;;;;; 1.1726450 0.4770269 0.3481923 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= 19568 LenC2= 3520 LenP2D= 11861. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 1.22D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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= 137 137 137 137 137 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -1410.12532185368 -1409.91751858885 0.207803264835 -1410.19998768557 -0.282469096720 -1410.27829947077 -0.078311785199 -1410.33955476398 -0.061255293217 -1410.34228619086 -0.002731426872 -1410.34268306489 -0.000396874035 -1410.34298479165 -0.000301726762 -1410.34300463518 -0.000019843524 -1410.34300598099 -0.000001345813 -1410.34304326943 -0.000037288440 -1410.34304322514 0.000000044288 -1410.34304331161 -0.000000086464 -1410.34304352790 -0.000000216297 -1410.34304354555 -0.000000017646 -1410.34304354679 -0.000000001240 -1410.34304354704 -0.000000000254 -1410.34304354704 0.000000000003 -1410.34304354703 0.000000000012 -1410.34304355 19 1.405612876205e+03 -5.030454698190e+03 1.365635650440e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=56109010. IVT= 82750 IEndB= 82750 NGot= 939524096 MDV= 884939327 LenX= 884939327 LenY= 884918150 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= 10440 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= 16. Will process 17 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111 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= 939523788 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=56031353. 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 9.38D-15 1.96D-09 XBig12= 3.32D+02 8.96D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 9.38D-15 1.96D-09 XBig12= 1.49D+02 2.30D+00. 48 vectors produced by pass 2 Test12= 9.38D-15 1.96D-09 XBig12= 1.15D+00 1.14D-01. 48 vectors produced by pass 3 Test12= 9.38D-15 1.96D-09 XBig12= 1.74D-03 4.85D-03. 45 vectors produced by pass 4 Test12= 9.38D-15 1.96D-09 XBig12= 6.76D-07 8.65D-05. 15 vectors produced by pass 5 Test12= 9.38D-15 1.96D-09 XBig12= 7.74D-11 8.37D-07. 3 vectors produced by pass 6 Test12= 9.38D-15 1.96D-09 XBig12= 2.21D-14 2.66D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 255 with 51 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 107.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 154.353 1.380 120.581 1.175 1.524 46.081 292.376 3.702 280.684 9.423 10.895 77.538 (Enter /mnt/data/applications/G09/g09/l716.exe) PT492.300S 2017-05-13T19:06:11.000+02:00 -100.73528 -100.73131 -18.81722 -18.77660 -14.04982 -14.02520 -10.05051 -10.01071 -9.99748 -9.99343 -9.98380 -9.96656 -9.21407 -9.21008 -7.03975 -7.03598 -7.02608 -7.02588 -7.02203 -7.02169 -1.02683 -0.94577 -0.91083 -0.88217 -0.81832 -0.80482 -0.72839 -0.71917 -0.63035 -0.60395 -0.57504 -0.52999 -0.51825 -0.46705 -0.45293 -0.44270 -0.42374 -0.42063 -0.41119 -0.39258 -0.37811 -0.34256 -0.33749 -0.33594 -0.31015 -0.30380 -0.29902 -0.27972 -0.25392 -0.24613 -0.22549 -0.22312 -0.10088 -0.07093 -0.06118 -0.03268 -0.02272 0.03644 0.04976 0.06714 0.09008 0.12552 0.14262 0.14978 0.16417 0.20493 0.20992 0.23393 0.24460 0.25040 0.26015 0.27717 0.28870 0.30028 0.31162 0.32547 0.34391 0.35324 0.35705 0.36144 0.38971 0.40511 0.41682 0.42232 0.43134 0.44602 0.47476 0.49697 0.50755 0.52540 0.53744 0.57709 0.59290 0.60815 0.61973 0.64279 0.65091 0.67211 0.67430 0.70317 0.70472 0.72922 0.74588 0.75985 0.79534 0.80970 0.81758 0.83136 0.86499 0.90597 0.94601 0.96254 0.98026 1.01177 1.02331 1.08576 1.11618 1.13901 1.17390 1.24541 1.39950 1.42317 1.55639 1.67736 5.84743 5.85991 5.87737 5.89051 5.89189 5.92030 8.78657 8.84998 22.22774 22.46671 22.52195 22.56815 22.62128 22.70228 31.45450 31.50984 41.43706 41.52236 217.68516 217.76423 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Cl Cl O O N N C C C C C C H H H H -0.018012 -0.049551 -0.380848 -0.214858 -0.006014 -0.651795 0.675033 -0.344288 0.119422 -0.206890 -0.374409 0.129216 0.272136 0.332881 0.332524 0.385453 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 Cl Cl O O N N C C C C C C -0.018012 -0.049551 0.004605 -0.214858 -0.006014 0.013609 0.675033 -0.344288 0.119422 -0.206890 -0.102272 0.129216 0.00000 -9.96720333e-01 7.38980578e-01 -3.74419148e-01 1.54352540e+02 1.37990918e+00 1.20580609e+02 1.17545788e+00 1.52442210e+00 4.60812236e+01 -6.2391 -4.6310 -0.0026 -0.0008 0.0014 3.9666 31.7223 69.5817 99.2602 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 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|A|A|A 31.7171 69.5813 99.2590 155.0195 195.1546 231.3149 270.5155 284.4612 295.6532 350.2135 379.8098 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