Gaussian 09 GINC-KIMIK2032 CBGUSER 000114513 EM64L-G09RevD.01 22-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 237.362461 0 1 AuxInfo=1/0/N:11,9,10,1,2,3,6,7,8,5,4/E:(4,5,6)/CRV:9.1,11.4/rA:17ClClClP4OOOO1CCCHHHHHH/rB:;;;s4;;s4;s4;s4s6;s1s2s3s9;s5;s9;s6;s7;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-723.inp" -scrdir="/scratch/" chk=000114513.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 000114513 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 35 35 35 31 16 16 16 16 12 12 12 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 1 0 0 0 0 0 0 0 1 1 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 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 4 4 4 4 5 6 6 7 9 9 11 11 11 10 10 10 5 7 8 9 11 9 13 14 10 12 15 16 17 1.7894 1.7987 1.7889 1.6201 1.618 1.5012 1.795 1.4166 1.4281 0.9725 0.9808 1.5354 1.0953 1.0924 1.0924 1.093 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 A24 A25 A26 A27 5 5 5 7 7 8 4 9 4 4 4 4 6 6 10 1 1 1 2 2 3 5 5 5 15 15 16 4 4 4 4 4 4 5 6 7 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 7 8 9 8 9 9 11 13 14 6 10 12 10 12 12 2 3 9 3 9 9 15 16 17 16 17 17 103.3441 113.4769 105.4508 113.7772 104.63 115.0044 121.1747 107.368 118.9032 103.7229 118.623 108.2713 109.9646 106.9889 108.6581 107.9329 108.6829 111.9405 107.6832 109.6553 110.8098 109.8103 111.128 108.484 110.0331 108.6359 108.6908 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 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 7 8 9 5 8 9 5 5 5 7 7 7 8 8 8 4 4 4 13 13 13 4 4 4 6 6 6 12 12 12 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 6 6 6 9 9 9 9 9 9 9 9 9 5 5 5 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 14 14 14 6 10 12 6 10 12 6 10 12 15 16 17 4 10 12 1 2 3 1 2 3 1 2 3 49.5634 173.2597 -60.0018 73.7882 -49.7103 -176.0363 -63.5487 174.1973 49.8649 -172.1891 65.5569 -58.7755 62.2524 -60.0016 175.6661 77.4007 -44.5747 -164.0087 -67.4321 60.4007 178.2335 -60.9347 58.8246 177.5625 -179.9986 -60.2393 58.4987 63.2079 -177.0328 -58.2948 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 83 102 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 17 17 17 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= 4465 NPrTT= 20748 LenC2= 3957 LenP2D= 12163. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 4.06D-03 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00080 0.00571 0.00804 0.01132 0.01984 0.02297 0.04393 0.05334 0.07568 0.07787 0.08914 0.09401 0.10150 0.10354 0.10895 0.11875 0.14517 0.15597 0.15853 0.16088 0.16564 0.17185 0.19305 0.20642 0.21246 0.23027 0.25029 0.25774 0.26167 0.26789 0.28002 0.29783 0.30263 0.33811 0.34305 0.34512 0.34740 0.34942 0.38753 0.43740 0.44014 0.48393 0.51328 0.53501 0.68317 RFO step: Lambda=-1.67650506D-07. 1 2 3 0.00144766 0.00000225 0.00000000 0.00000190 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 A24 A25 A26 A27 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 3.49304 3.53224 3.52765 3.26925 3.29942 2.99607 3.70624 2.80712 2.70672 1.87952 1.87333 2.90890 2.08163 2.08490 2.08626 2.07897 1.83909 1.93977 1.79723 2.02628 1.67776 2.14354 2.12050 1.92584 1.99057 1.93938 1.97927 1.80210 1.97211 1.86250 1.89613 1.92581 1.89641 1.92685 1.89033 1.91408 1.90985 1.92265 1.93337 1.82207 1.92812 1.93028 1.92499 0.60460 2.81321 -1.14409 1.74473 -0.40983 -2.70082 -0.21472 -2.45868 1.77600 -2.08845 1.95077 -0.09773 1.98583 -0.25813 -2.30663 1.28248 -0.85609 -2.92795 -1.22469 1.02311 3.10593 -0.94321 1.18239 -3.02960 3.11294 -1.04465 1.02655 1.04963 -3.10796 -1.03676 -0.00006 0.00002 -0.00004 -0.00010 0.00006 0.00006 0.00004 0.00001 -0.00001 -0.00003 0.00000 -0.00007 -0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00006 0.00003 0.00003 -0.00008 0.00006 -0.00002 -0.00001 0.00002 0.00000 0.00001 -0.00003 0.00000 -0.00001 0.00003 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00002 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00006 -0.00006 -0.00002 -0.00005 0.00002 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00033 0.00034 0.00021 -0.00007 -0.00012 0.00031 -0.00057 0.00005 0.00028 0.00001 -0.00009 -0.00021 0.00001 -0.00003 0.00003 0.00000 -0.00008 -0.00034 0.00038 0.00047 -0.00046 0.00003 0.00019 -0.00005 0.00066 0.00015 0.00025 -0.00030 -0.00017 -0.00007 0.00011 0.00000 0.00001 0.00023 -0.00014 -0.00016 0.00005 -0.00005 0.00000 -0.00001 0.00007 0.00013 -0.00014 0.00137 0.00168 0.00177 -0.00151 -0.00131 -0.00127 0.00002 -0.00009 -0.00016 0.00016 0.00005 -0.00002 -0.00008 -0.00019 -0.00026 0.00037 0.00032 0.00049 -0.00162 -0.00129 -0.00130 -0.00006 -0.00002 -0.00025 -0.00034 -0.00030 -0.00053 -0.00022 -0.00018 -0.00041 -0.00017 0.00010 -0.00009 -0.00008 0.00008 -0.00001 0.00020 0.00004 -0.00007 -0.00002 0.00003 -0.00009 -0.00002 -0.00003 0.00000 0.00000 0.00006 -0.00018 0.00027 0.00003 -0.00017 0.00002 -0.00014 -0.00023 -0.00002 -0.00010 0.00004 -0.00003 0.00005 -0.00015 0.00018 -0.00006 0.00003 0.00004 -0.00004 0.00003 -0.00001 -0.00014 0.00003 0.00007 -0.00005 0.00009 0.00000 0.00046 0.00043 0.00054 -0.00214 -0.00197 -0.00189 -0.00006 -0.00008 -0.00029 -0.00013 -0.00014 -0.00036 -0.00004 -0.00005 -0.00027 0.00026 0.00040 0.00034 -0.00045 -0.00044 -0.00028 0.00025 0.00022 0.00019 0.00031 0.00028 0.00025 0.00035 0.00032 0.00029 -0.00050 0.00044 0.00012 -0.00015 -0.00004 0.00030 -0.00037 0.00009 0.00021 0.00000 -0.00006 -0.00030 -0.00001 -0.00007 0.00003 0.00000 -0.00002 -0.00052 0.00065 0.00050 -0.00063 0.00005 0.00005 -0.00028 0.00063 0.00004 0.00029 -0.00033 -0.00011 -0.00022 0.00029 -0.00006 0.00005 0.00028 -0.00018 -0.00013 0.00004 -0.00019 0.00003 0.00007 0.00002 0.00022 -0.00015 0.00183 0.00211 0.00231 -0.00364 -0.00328 -0.00316 -0.00005 -0.00017 -0.00046 0.00003 -0.00009 -0.00038 -0.00012 -0.00024 -0.00053 0.00063 0.00072 0.00083 -0.00207 -0.00173 -0.00159 0.00018 0.00020 -0.00007 -0.00003 -0.00001 -0.00028 0.00012 0.00014 -0.00013 3.49255 3.53268 3.52777 3.26910 3.29938 2.99636 3.70588 2.80721 2.70693 1.87952 1.87326 2.90860 2.08161 2.08484 2.08629 2.07897 1.83906 1.93925 1.79788 2.02678 1.67713 2.14359 2.12055 1.92556 1.99120 1.93942 1.97957 1.80177 1.97200 1.86228 1.89642 1.92575 1.89645 1.92712 1.89015 1.91395 1.90989 1.92246 1.93340 1.82213 1.92814 1.93050 1.92484 0.60643 2.81532 -1.14179 1.74108 -0.41311 -2.70398 -0.21476 -2.45885 1.77555 -2.08842 1.95068 -0.09811 1.98572 -0.25837 -2.30716 1.28312 -0.85538 -2.92711 -1.22676 1.02138 3.10434 -0.94302 1.18259 -3.02966 3.11291 -1.04466 1.02627 1.04976 -3.10782 -1.03688 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000104 0.000029 0.006139 0.001448 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.533992e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 2 3 4 4 4 4 5 6 6 7 9 9 11 11 11 10 10 10 5 7 8 9 11 9 13 14 10 12 15 16 17 1.8484 1.8692 1.8668 1.73 1.746 1.5854 1.9613 1.4855 1.4323 0.9946 0.9913 1.5393 1.1015 1.1033 1.104 1.1001 -DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 5 5 5 7 7 8 4 9 4 4 4 4 6 6 10 1 1 1 2 2 3 5 5 5 15 15 16 4 4 4 4 4 4 5 6 7 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 7 8 9 8 9 9 11 13 14 6 10 12 10 12 12 2 3 9 3 9 9 15 16 17 16 17 17 105.372 111.1404 102.9738 116.0973 96.1285 122.8158 121.4958 110.3423 114.0514 111.1182 113.404 103.2528 112.9936 106.7134 108.6402 110.3407 108.6561 110.4001 108.3079 109.6688 109.4261 110.1595 110.774 104.3967 110.4729 110.597 110.2939 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 8 9 5 8 9 5 5 5 7 7 7 8 8 8 4 4 4 13 13 13 4 4 4 6 6 6 12 12 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 6 6 6 9 9 9 9 9 9 9 9 5 5 5 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 9 9 9 10 10 10 10 10 10 10 10 11 11 11 14 14 14 6 10 12 6 10 12 6 10 12 15 16 17 4 10 12 1 2 3 1 2 3 1 2 34.6409 161.1851 -65.5517 99.9654 -23.4815 -154.7454 -12.3023 -140.8718 101.7575 -119.6596 111.7709 -5.5997 113.7798 -14.7897 -132.1604 73.481 -49.0506 -167.7591 -70.1694 58.6198 177.9566 -54.0418 67.7458 -173.5831 178.3584 -59.854 58.8171 60.1396 -178.0728 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 237.362461 AuxInfo=1/0/N:11,9,10,1,2,3,6,7,8,5,4/E:(4,5,6)/CRV:9.1,11.4/rA:17ClClClP4OOOO1CCCHHHHHH/rB:;;;s4;;s4;s4;s4s6;s1s2s3s9;s5;s9;s6;s7;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;; 0.000000 2.901619 0.000000 2.907337 2.896586 0.000000 3.476160 3.404470 4.441711 0.000000 4.828231 4.856559 5.433565 1.620139 0.000000 4.032007 3.052935 3.052870 2.545103 3.002385 0.000000 3.051364 4.127592 4.963169 1.617995 2.540231 3.891397 0.000000 4.161503 3.146996 5.076405 1.501193 2.610797 3.111508 2.613442 0.000000 2.759068 2.729618 2.740255 1.794959 2.719599 1.428100 2.703120 2.784491 0.000000 1.789384 1.798737 1.788852 2.867019 4.149313 2.427813 3.340627 3.442558 1.535400 0.000000 5.124544 5.756747 5.691960 2.647238 1.416636 3.643207 2.984657 3.923159 3.222377 4.655620 0.000000 2.967158 3.696180 2.899351 2.377904 2.833953 2.037971 2.886496 3.666575 1.095332 2.152503 2.813918 0.000000 4.242035 2.565038 3.347437 2.693965 3.382556 0.972512 4.147045 2.753422 1.953052 2.578835 4.295964 2.838617 0.000000 3.819316 4.825147 5.914054 2.261404 2.923617 4.730271 0.980814 2.893858 3.634297 4.247406 3.395635 3.837817 4.903286 0.000000 5.068986 5.673839 5.127631 3.041330 2.061362 3.221767 3.559453 4.375005 2.978403 4.408255 1.092424 2.345419 4.038709 4.172125 0.000000 4.745016 5.894116 5.784055 2.822224 2.077440 4.224059 2.526764 4.191299 3.442671 4.671255 1.092379 2.926980 4.874374 2.863503 1.790048 0.000000 6.203471 6.742663 6.726010 3.539517 2.045309 4.495095 3.868179 4.631806 4.257493 5.723040 1.092994 3.867122 5.105385 4.083020 1.775142 1.775716 0.000000 0.9762761 0.4641735 0.4569589 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AuxInfo=1/0/N:11,9,10,1,2,3,6,7,8,5,4/E:(4,5,6)/CRV:9.1,11.4/rA:17ClClClP4OOOO1CCCHHHHHH/rB:;;;s4;;s4;s4;s4s6;s1s2s3s9;s5;s9;s6;s7;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;; 0.000000 3.051647 0.000000 3.018127 3.028326 0.000000 3.369946 3.553283 4.612556 0.000000 5.010373 4.446082 5.611784 1.730014 0.000000 4.102665 3.153944 3.135415 2.814674 2.904840 0.000000 3.700093 4.965344 5.195893 1.745977 2.764560 3.766959 0.000000 3.446158 3.467096 5.311258 1.585449 2.735880 4.016079 2.827984 0.000000 2.787449 2.792891 2.786702 1.961260 2.891883 1.432335 2.761544 3.119375 0.000000 1.848439 1.869182 1.866754 2.935036 4.159420 2.478636 3.800150 3.450974 1.539323 0.000000 5.876009 5.534177 6.073682 2.807976 1.485462 3.168098 3.121570 4.100022 3.454622 4.942858 0.000000 2.953002 3.769991 2.937615 2.459775 3.391130 2.042667 2.493845 3.779716 1.101549 2.160292 3.586407 0.000000 4.391762 2.693037 3.454696 3.038604 2.967925 0.994602 4.339806 3.933988 2.007805 2.676363 3.506352 2.887516 0.000000 4.116619 5.582498 6.015146 2.332803 3.305985 4.705640 0.991321 2.930909 3.658139 4.534448 3.740338 3.437743 5.202621 0.000000 5.803493 5.329763 5.470111 3.170190 2.133884 2.515113 3.526632 4.604453 3.137228 4.635260 1.103283 3.202619 2.984246 4.326245 0.000000 5.930530 6.133415 6.413564 2.996461 2.142134 3.808734 2.664115 4.319604 3.784988 5.283433 1.104001 3.637290 4.321222 3.162600 1.813310 0.000000 6.869005 6.245267 7.017691 3.670758 2.056587 3.981542 4.088612 4.742700 4.439572 5.881161 1.100141 4.660794 4.137020 4.575698 1.811500 1.808765 0.000000 0.9000664 0.4463597 0.4085634 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= 150 150 150 150 150 MxSgAt= 17 MxSgA2= 17. 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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= 4465 NPrTT= 20748 LenC2= 3906 LenP2D= 11929. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 5.00D-03 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 150 150 150 150 150 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -2138.91054076155 -2137.25036340330 1.660177358250 -2138.67846191157 -1.428098508272 -2139.31736117848 -0.638899266902 -2139.31104404755 0.006317130927 -2139.32167090551 -0.010626857956 -2139.33632143372 -0.014650528214 -2139.33685383808 -0.000532404360 -2139.33687499930 -0.000021161222 -2139.33687874265 -0.000003743347 -2139.33706727688 -0.000188534233 -2139.33706761347 -0.000000336589 -2139.33706754617 0.000000067305 -2139.33706772985 -0.000000183682 -2139.33706773283 -0.000000002981 -2139.33706773317 -0.000000000342 -2139.33706773318 -0.000000000010 -2139.33706773321 -0.000000000035 -2139.33706773320 0.000000000010 -2139.33706773 19 2.134125709225e+03 -7.475170041690e+03 2.000939442878e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181520. IVT= 91580 IEndB= 91580 NGot= 939524096 MDV= 868204437 LenX= 868204437 LenY= 868180280 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.25521915e-01 -3.56715971e-01 1.42009473e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 17 17 17 15 8 8 8 8 6 6 6 1 1 1 1 1 1 0.000015480 0.016130191 0.026702129 -0.008552656 0.015396218 -0.029784305 -0.017478629 -0.027657340 0.005827280 -0.010119475 0.000823706 0.012108468 0.039799297 -0.018313881 -0.023696776 0.003654504 -0.025756595 0.005035707 0.004223351 0.027791558 0.055943999 -0.004362671 0.041944972 -0.078952127 -0.025541304 -0.019590292 0.014812749 0.014117289 0.002938562 0.002759138 0.010951337 -0.016749126 0.017781488 -0.002793216 -0.003179743 0.003682962 -0.004299854 0.007258995 -0.022517155 0.000342682 0.005293306 0.000683967 -0.003468094 -0.009315775 0.002990267 -0.000814296 0.003884260 0.009383140 0.004326254 -0.000899016 -0.002760934 0.078952127 0.020629373 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2139.37970287933 -2139.37971478033 -0.000011900997 -2139.37970883983 0.000005940501 -2139.37971567800 -0.000006838172 -2139.37971590245 -0.000000224456 -2139.37971590567 -0.000000003215 -2139.37971590823 -0.000000002566 -2139.37971590826 -0.000000000026 -2139.37971590835 -0.000000000085 -2139.37971591 9 2.132682716011e+03 -7.377649203978e+03 1.953344394354e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181520. IVT= 91580 IEndB= 91580 NGot= 939524096 MDV= 868204437 LenX= 868204437 LenY= 868180280 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= 11935 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 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 V V V -100.743692 -100.743324 -100.737153 -76.510557 -18.822950 -18.811280 -18.804221 -18.760171 -10.100814 -10.028562 -9.958532 -9.222275 -9.221990 -9.215740 -7.048729 -7.048713 -7.042553 -7.034391 -7.033669 -7.033585 -7.033364 -7.027417 -7.027150 -6.481458 -4.698729 -4.697755 -4.695904 -1.003588 -0.979249 -0.942773 -0.893950 -0.875825 -0.785614 -0.779153 -0.713204 -0.655130 -0.600334 -0.569501 -0.505032 -0.493218 -0.471846 -0.468761 -0.430981 -0.420050 -0.412103 -0.406145 -0.393977 -0.355822 -0.336697 -0.326441 -0.322761 -0.319522 -0.309071 -0.303989 -0.298759 -0.291358 -0.283816 -0.281545 -0.262423 -0.256450 -0.244346 -0.108891 -0.083971 -0.066407 -0.043184 -0.027724 -0.000737 0.033740 0.048055 0.056019 0.074237 0.113696 0.123520 0.132781 0.148312 0.168907 0.171813 0.232145 0.239290 0.290183 0.296227 0.318960 0.326614 0.335192 0.350416 0.373405 0.388052 0.415078 0.450199 0.502539 0.545303 0.563313 0.568014 0.596374 0.600096 0.614472 0.620646 0.641614 0.661428 0.687797 0.689601 0.707443 0.709728 0.720824 0.754249 0.765425 0.782572 0.798491 0.830986 0.833968 0.853005 0.862068 0.895533 0.899519 0.930494 0.945317 0.982934 0.990997 1.006232 1.030372 1.089273 1.112509 1.208122 1.373150 1.514452 1.596636 1.693629 4.614022 4.644304 4.718997 5.836749 5.838798 5.848110 5.858575 5.876210 5.882278 5.884243 5.889693 5.891546 6.199617 8.553157 8.690176 8.701423 22.370086 22.479796 22.530559 41.380270 41.435711 41.471954 41.503307 166.549687 217.423560 217.570599 217.583384 137.016920 137.016889 137.016920 106.132900 29.117687 29.118264 29.118084 29.118673 15.961412 15.957809 15.959174 21.398430 21.398305 21.398422 20.478252 20.478855 20.478331 20.497500 20.498039 20.498772 20.498555 20.498164 20.498568 15.606794 14.673312 14.670589 14.676118 2.475888 2.574487 2.718807 2.809951 2.337718 3.133851 3.149936 2.083150 1.813371 2.196076 2.116760 1.922302 1.797262 1.816767 1.774036 1.966870 1.797816 1.704115 1.427425 2.071835 2.198948 2.296917 2.206286 2.324406 2.246250 2.324539 2.425472 2.450809 2.508433 2.471155 2.540991 2.199533 2.319006 2.358453 3.053430 2.905483 2.703182 2.876412 2.312759 2.416131 1.875647 2.115561 2.011565 1.960520 1.437426 1.635801 2.346654 1.710099 1.315908 1.519065 1.435832 1.390348 2.181078 2.375324 1.866685 2.124338 2.086225 2.076660 2.231860 2.450484 2.432780 2.406038 2.501464 3.026081 3.122612 3.120206 2.984999 2.706034 2.585347 2.648780 3.020133 2.929163 2.880269 2.907413 2.799044 2.818637 3.063067 3.026291 3.098323 3.075162 3.059258 3.018328 3.037683 2.930779 2.988644 3.112106 3.131062 3.414016 3.020121 3.516553 3.136133 2.912501 2.776286 2.704453 2.737700 3.116705 4.782225 5.006968 4.978324 5.154277 11.480394 11.484688 11.536148 16.525610 16.527414 16.565611 16.626104 16.522875 16.560841 16.545540 16.577136 16.578942 25.206500 34.742321 34.786111 34.793032 57.405913 57.388515 57.385526 105.856677 105.851069 105.848824 105.845873 431.392960 561.649366 561.807374 561.825532 2.132682716011D+03 PT1614.900S 2017-08-22T08:42:12.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Cl Cl Cl P O O O O C C C H H H H H H 0.196605 0.187762 0.191646 1.368689 -0.468235 -0.346820 -0.693629 -0.590234 -0.378932 -0.796036 -0.526379 0.339402 0.370241 0.416727 0.238053 0.234906 0.256236 0.00000 -18.81128 -18.80422 -18.76017 -10.10081 -10.02856 -9.95853 -9.22227 -9.22199 -9.21574 -7.04873 -7.04871 -7.04255 -7.03439 -7.03367 -7.03358 -7.03336 -7.02742 -7.02715 -6.48146 -4.69873 -4.69775 -4.69590 -1.00359 -0.97925 -0.94277 -0.89395 -0.87583 -0.78561 -0.77915 -0.71320 -0.65513 -0.60033 -0.56950 -0.50503 -0.49322 -0.47185 -0.46876 -0.43098 -0.42005 -0.41210 -0.40614 -0.39398 -0.35582 -0.33670 -0.32644 -0.32276 -0.31952 -0.30907 -0.30399 -0.29876 -0.29136 -0.28382 -0.28155 -0.26242 -0.25645 -0.24435 -0.10889 -0.08397 -0.06641 -0.04318 -0.02772 -0.00074 0.03374 0.04806 0.05602 0.07424 0.11370 0.12352 0.13278 0.14831 0.16891 0.17181 0.23214 0.23929 0.29018 0.29623 0.31896 0.32661 0.33519 0.35042 0.37340 0.38805 0.41508 0.45020 0.50254 0.54530 0.56331 0.56801 0.59637 0.60010 0.61447 0.62065 0.64161 0.66143 0.68780 0.68960 0.70744 0.70973 0.72082 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0.02276 0.07050 -0.50020 -0.13238 0.03731 -0.01658 -0.53590 -0.87305 -1.06142 0.08367 -0.08359 -0.36482 -0.71092 -0.14870 -0.06216 0.84129 0.22317 1.73478 -1.13235 0.69746 -0.16869 -0.07600 0.09164 -0.24712 -0.05479 0.08473 0.05859 -0.00230 -0.00612 0.05333 -0.00207 0.00198 -0.00330 -0.02272 0.00668 0.00764 -0.10170 -0.05903 0.02013 0.03246 -0.03433 -0.14544 -0.02580 -0.01882 0.00723 -0.03262 0.02376 -0.02060 -0.01231 0.00392 0.00604 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 P 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 O 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 16 H 1S 2S 17 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 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 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 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|16 H 1S|2S|17 H 1S|2S 0.74388 1.22395 0.97507 1.01088 1.09936 0.90494 1.80247 1.78442 1.79945 0.22697 0.22893 0.22729 0.92369 0.68838 0.88474 0.92355 0.55401 0.84732 0.74388 1.22395 0.97504 1.01099 1.09672 0.91101 1.80302 1.80292 1.78039 0.22700 0.22699 0.22952 0.92986 0.92903 0.63389 0.94044 0.92600 0.48789 0.74388 1.22395 0.97503 1.01099 1.09671 0.90718 1.79136 1.79425 1.80075 0.22839 0.22801 0.22737 0.77671 0.81492 0.89926 0.71797 0.74711 0.88456 0.74231 1.22721 0.95509 1.02646 1.04176 0.31434 1.82949 1.83136 1.82755 0.16579 0.16460 0.16617 0.55404 0.58107 0.52869 0.35219 0.22403 0.19790 1.13246 0.85936 0.94049 0.95079 1.12780 1.12282 1.14170 0.40887 0.37149 0.44391 1.13235 0.85945 0.94936 0.90448 1.33016 1.05086 1.05873 0.50691 0.32433 0.25009 1.13238 0.85951 0.93647 0.95591 1.25465 1.10859 1.06749 0.53503 0.39320 0.44628 1.13276 0.85899 0.97224 1.00430 1.19839 1.02178 1.08197 0.49269 0.38832 0.42052 1.17445 0.81408 0.72120 0.67988 0.83718 0.75240 0.96150 0.02865 0.06705 0.27299 1.17488 0.81366 0.71578 0.96122 0.84885 0.77221 0.75703 0.15584 0.21903 0.19817 1.17438 0.81438 0.75078 0.67999 0.91918 0.83769 0.86588 0.17254 0.12750 0.14678 0.50179 0.13575 0.47352 0.15646 0.46725 0.13286 0.50973 0.23589 0.51054 0.25167 0.51119 0.24407 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Cl Cl Cl P O O O O C C C H H H H H H 0.150705 0.121453 0.131614 1.269928 -0.499695 -0.366710 -0.689500 -0.571952 -0.309373 -0.616670 -0.489095 0.362452 0.370016 0.399899 0.254389 0.237799 0.244740 0.00000 5.99445288e-01 -7.89948568e-01 9.46961480e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.5236 -2.0078 2.4069 3.4851 -89.5186 -93.6736 -93.0049 -2.2544 6.4995 8.8960 2.5471 -1.6079 -0.9392 -2.2544 6.4995 8.8960 144.5565 -33.4721 10.6533 48.4936 -18.9562 24.6976 34.6759 -17.3623 21.2908 9.3561 -2189.8580 -839.2913 -586.9309 -14.6848 -42.0560 2.2052 56.2042 -60.4651 8.7089 -469.2374 -476.0746 -222.1822 11.6845 0.5664 9.5768 0 -2139.3797159 7.62E-9 4.603E-5 1.8936882,-1.1954409,-0.6982472,-1.6761019,4.832186,6.6139404 C01 [X(C3H6Cl3O4P1)] 0.5994453 -0.7899486 0.9469615 @ 0.000009494 -0.000053238 -0.000004511 -0.000006731 0.000020742 -0.000014807 0.000029772 0.000023897 -0.000016969 0.000080600 -0.000113843 -0.000037458 -0.000051479 0.000132129 -0.000018826 0.000018910 -0.000000979 -0.000008143 -0.000089810 0.000029896 0.000075029 0.000013126 0.000047493 -0.000034984 -0.000138398 -0.000006388 -0.000006245 0.000022031 -0.000019121 0.000094869 -0.000010155 -0.000037810 -0.000005601 0.000049002 -0.000010304 -0.000005400 -0.000009575 0.000015433 0.000019806 0.000070206 -0.000045302 0.000016982 -0.000000701 0.000014662 -0.000024397 0.000009606 -0.000006414 -0.000017448 0.000004102 0.000009150 -0.000011897 237.362461 AuxInfo=1/0/N:11,9,10,1,2,3,6,7,8,5,4/E:(4,5,6)/CRV:9.1,11.4/rA:17ClClClP4OOOO1CCCHHHHHH/rB:;;;s4;;s4;s4;s4s6;s1s2s3s9;s5;s9;s6;s7;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000114513 EM64L-G09RevD.01 22-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 45 C1[X(C3H6Cl3O4P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 237.362461 0 1 AuxInfo=1/0/N:11,9,10,1,2,3,6,7,8,5,4/E:(4,5,6)/CRV:9.1,11.4/rA:17ClClClP4OOOO1CCCHHHHHH/rB:;;;s4;;s4;s4;s4s6;s1s2s3s9;s5;s9;s6;s7;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2600.inp" -scrdir="/scratch/" chk=000114513-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 000114513 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 35 35 35 31 16 16 16 16 12 12 12 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 1 0 0 0 0 0 0 0 1 1 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 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| 0.000195 0.000060 0.085191 0.040322 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.059895e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1152.2422752117 154 336 154 61 61 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 17 17 17 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 237.362461 AuxInfo=1/0/N:11,9,10,1,2,3,6,7,8,5,4/E:(4,5,6)/CRV:9.1,11.4/rA:17ClClClP4OOOO1CCCHHHHHH/rB:;;;s4;;s4;s4;s4s6;s1s2s3s9;s5;s9;s6;s7;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;; 0.000000 3.051647 0.000000 3.018127 3.028326 0.000000 3.369946 3.553283 4.612556 0.000000 5.010374 4.446082 5.611784 1.730014 0.000000 4.102665 3.153944 3.135415 2.814674 2.904840 0.000000 3.700094 4.965344 5.195893 1.745978 2.764561 3.766959 0.000000 3.446159 3.467096 5.311259 1.585449 2.735881 4.016080 2.827985 0.000000 2.787449 2.792892 2.786702 1.961261 2.891883 1.432335 2.761544 3.119375 0.000000 1.848439 1.869182 1.866754 2.935037 4.159421 2.478637 3.800151 3.450974 1.539324 0.000000 5.876010 5.534177 6.073682 2.807976 1.485462 3.168099 3.121570 4.100023 3.454622 4.942859 0.000000 2.953003 3.769992 2.937615 2.459776 3.391131 2.042668 2.493845 3.779717 1.101549 2.160293 3.586407 0.000000 4.391763 2.693038 3.454696 3.038604 2.967925 0.994601 4.339806 3.933988 2.007805 2.676364 3.506351 2.887516 0.000000 4.116618 5.582498 6.015145 2.332803 3.305985 4.705639 0.991321 2.930909 3.658139 4.534447 3.740338 3.437742 5.202621 0.000000 5.803492 5.329763 5.470111 3.170189 2.133884 2.515113 3.526632 4.604452 3.137228 4.635260 1.103283 3.202618 2.984245 4.326244 0.000000 5.930530 6.133416 6.413564 2.996461 2.142134 3.808734 2.664115 4.319604 3.784988 5.283433 1.104001 3.637290 4.321222 3.162600 1.813311 0.000000 6.869005 6.245268 7.017691 3.670758 2.056587 3.981542 4.088612 4.742700 4.439573 5.881162 1.100141 4.660794 4.137020 4.575698 1.811501 1.808765 0.000000 C3H6Cl3O4P C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 237.362461 AuxInfo=1/0/N:11,9,10,1,2,3,6,7,8,5,4/E:(4,5,6)/CRV:9.1,11.4/rA:17ClClClP4OOOO1CCCHHHHHH/rB:;;;s4;;s4;s4;s4s6;s1s2s3s9;s5;s9;s6;s7;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;; 0.9000662 0.4463597 0.4085633 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= 4465 NPrTT= 20748 LenC2= 3906 LenP2D= 11929. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 5.00D-03 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 150 150 150 150 151 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -2138.93475080755 -2137.02042970442 1.914321103131 -2138.49187345547 -1.471443751052 -2139.31033271622 -0.818459260750 -2139.27529924734 0.035033468885 -2139.28908933871 -0.013790091376 -2139.37765758976 -0.088568251051 -2139.37943040694 -0.001772817179 -2139.37964614654 -0.000215739600 -2139.37971114209 -0.000064995544 -2139.37971729635 -0.000006154265 -2139.37971867178 -0.000001375424 -2139.37973301725 -0.000014345473 -2139.37973342902 -0.000000411768 -2139.37973316664 0.000000262379 -2139.37973347238 -0.000000305743 -2139.37973348727 -0.000000014889 -2139.37973348815 -0.000000000884 -2139.37973348824 -0.000000000085 -2139.37973348825 -0.000000000015 -2139.37973348826 -0.000000000002 -2139.37973349 21 2.132682660050e+03 -7.377648960641e+03 1.953344291891e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=73181768. IVT= 91828 IEndB= 91828 NGot= 939524096 MDV= 868204189 LenX= 868204189 LenY= 868180032 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= 11935 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= 17. Will process 18 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111 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= 939523768 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=73095330. 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 1.05D-14 1.85D-09 XBig12= 1.69D+02 4.62D+00. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 1.05D-14 1.85D-09 XBig12= 5.29D+01 1.26D+00. 51 vectors produced by pass 2 Test12= 1.05D-14 1.85D-09 XBig12= 3.59D-01 8.78D-02. 51 vectors produced by pass 3 Test12= 1.05D-14 1.85D-09 XBig12= 6.92D-04 3.28D-03. 45 vectors produced by pass 4 Test12= 1.05D-14 1.85D-09 XBig12= 3.48D-07 5.97D-05. 9 vectors produced by pass 5 Test12= 1.05D-14 1.85D-09 XBig12= 5.94D-11 7.50D-07. 3 vectors produced by pass 6 Test12= 1.05D-14 1.85D-09 XBig12= 1.14D-14 2.04D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 261 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 100.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 107.502 -2.367 102.863 -2.980 0.261 91.107 159.890 -8.371 209.153 -11.903 12.456 196.288 (Enter /mnt/data/applications/G09/g09/l716.exe) PT543.900S 2017-08-22T08:45:01.000+02:00 -100.74369 -100.74333 -100.73716 -76.51055 -18.82294 -18.81128 -18.80421 -18.76018 -10.10082 -10.02856 -9.95853 -9.22227 -9.22199 -9.21575 -7.04873 -7.04871 -7.04256 -7.03439 -7.03367 -7.03358 -7.03337 -7.02743 -7.02716 -6.48146 -4.69873 -4.69775 -4.69590 -1.00358 -0.97925 -0.94277 -0.89395 -0.87583 -0.78561 -0.77916 -0.71320 -0.65513 -0.60033 -0.56950 -0.50503 -0.49322 -0.47185 -0.46876 -0.43098 -0.42005 -0.41210 -0.40614 -0.39398 -0.35582 -0.33670 -0.32644 -0.32276 -0.31952 -0.30907 -0.30399 -0.29876 -0.29136 -0.28382 -0.28155 -0.26242 -0.25646 -0.24435 -0.10889 -0.08397 -0.06641 -0.04319 -0.02773 -0.00074 0.03374 0.04806 0.05602 0.07425 0.11370 0.12352 0.13278 0.14831 0.16892 0.17182 0.23216 0.23930 0.29017 0.29622 0.31896 0.32660 0.33512 0.35038 0.37340 0.38805 0.41509 0.45018 0.50259 0.54531 0.56331 0.56801 0.59639 0.60010 0.61448 0.62065 0.64162 0.66142 0.68780 0.68960 0.70745 0.70974 0.72083 0.75426 0.76545 0.78258 0.79849 0.83098 0.83395 0.85301 0.86205 0.89554 0.89953 0.93052 0.94532 0.98293 0.99100 1.00623 1.03037 1.08929 1.11251 1.20812 1.37316 1.51445 1.59665 1.69365 4.61404 4.64433 4.71900 5.83678 5.83881 5.84812 5.85856 5.87622 5.88229 5.88424 5.88968 5.89155 6.19963 8.55316 8.69018 8.70143 22.37008 22.47980 22.53056 41.38027 41.43572 41.47195 41.50331 166.54969 217.42356 217.57059 217.58339 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Cl Cl Cl P O O O O C C C H H H H H H 0.150752 0.121534 0.131673 1.269989 -0.499736 -0.366697 -0.689551 -0.571914 -0.309458 -0.616856 -0.488935 0.362473 0.370015 0.399899 0.254353 0.237753 0.244705 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 P O O O O C C C 0.150752 0.121534 0.131673 1.269989 -0.499736 0.003318 -0.289652 -0.571914 0.053016 -0.616856 0.247875 0.00000 -6.61804412e-01 -7.11070079e-01 -9.67616567e-01 1.07502241e+02 -2.36723786e+00 1.02862700e+02 -2.98043983e+00 2.61227698e-01 9.11070722e+01 -16.9499 -10.7123 -8.7316 -0.0040 -0.0023 -0.0019 11.7650 50.3052 68.6035 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 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|A|A|A -6.7403 49.8191 68.5191 97.1946 119.4824 152.5643 167.4707 176.9413 181.3160 198.5820 242.9898 250.9282 259.0442 290.6762 340.2803 343.9980 379.6986 381.9713 422.5201 431.8055 550.9293 585.5171 670.7641 686.6679 731.3487 770.2000 956.4957 984.6187 991.3809 1056.6660 1073.4819 1110.6383 1127.9080 1213.1509 1241.7158 1374.4710 1420.8083 1453.5974 1481.3255 2992.8004 3094.6283 3099.6521 3129.5541 3514.9471 3591.6734 4.8290 1.3180 4.3293 6.3860 5.0821 6.1550 11.4198 14.0041 8.0154 5.0123 4.6703 10.3496 8.6319 6.8816 11.4189 1.4572 6.1111 6.3840 1.6895 4.4846 5.4392 8.4284 8.1026 10.4253 6.8094 9.0681 8.9341 1.4499 6.0518 6.4942 5.3008 1.2337 1.2776 1.1762 1.3056 1.1397 1.1209 1.0518 1.0543 1.0286 1.0852 1.1056 1.1043 1.0655 1.0661 0.0001 0.0019 0.0120 0.0355 0.0427 0.0844 0.1887 0.2583 0.1553 0.1165 0.1625 0.3839 0.3413 0.3426 0.7790 0.1016 0.5191 0.5488 0.1777 0.4927 0.9727 1.7024 2.1479 2.8962 2.1459 3.1694 4.8158 0.8282 3.5044 4.2722 3.5990 0.8966 0.9576 1.0199 1.1861 1.2685 1.3332 1.3094 1.3630 5.4283 6.1234 6.2584 6.3723 7.7562 8.1031 2.1567 0.3583 0.6912 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