Gaussian 09 GINC-KIMIK2132 CBGUSER 000035607 EM64L-G09RevD.01 5-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 330.791 0 1 AuxInfo=1/0/N:11,12,15,13,14,1,2,3,4,5,6,8,9,10,7/E:(1,2)(4,5)(6,7,8,9,10,11)(13,14)/CRV:1.3,2.3,3.3,13.2,14.2,15.1/rA:16ClClClClClClO1NN2N2C3C3CCC3H/rB:;;;;;;;;;s8s9;s8s10;s1s2s3s11;s4s5s6s12;s7s9s10;s8;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13539.inp" -scrdir="/scratch/" chk=000035607.chk nprocshared=8 mem=31GB #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 000035607 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 35 35 35 35 35 35 16 14 14 14 12 12 12 12 12 1 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 3 3 3 3 3 3 0 2 2 2 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 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 5 6 7 8 8 8 9 9 10 10 11 12 13 13 13 14 14 14 15 11 12 16 11 15 12 15 13 14 1.7645 1.7645 1.7647 1.7646 1.7646 1.7648 1.2295 1.3738 1.3739 1.0159 1.3045 1.4026 1.3044 1.4026 1.5017 1.5015 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 11 11 12 11 12 8 8 9 8 8 10 1 1 1 2 2 3 4 4 4 5 5 6 7 7 9 8 8 8 9 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 12 16 16 15 15 9 13 13 10 14 14 2 3 11 3 11 11 5 6 12 6 12 12 9 10 10 120.3406 119.8307 119.8286 116.5453 116.5444 121.6756 118.6889 119.6345 121.6782 118.6853 119.6364 111.4718 111.4658 106.744 111.1265 107.9051 107.8959 111.4626 111.465 106.7459 111.1212 107.9162 107.8994 118.3904 118.3939 123.2156 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 12 12 16 16 11 11 16 16 15 15 11 11 15 15 12 12 8 8 8 9 9 9 8 8 8 10 10 10 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 11 11 11 11 12 12 12 12 11 11 15 15 12 12 15 15 13 13 13 13 13 13 14 14 14 14 14 14 9 13 9 13 10 14 10 14 8 13 7 10 8 14 7 9 1 2 3 1 2 3 4 5 6 4 5 6 0.1365 179.7649 -179.8633 -0.2349 0.0146 179.8841 -179.9856 -0.116 -0.1922 -179.8172 -179.9709 0.1183 -0.085 -179.9534 -179.8902 0.0205 150.3635 -89.7088 30.4476 -30.0003 89.9274 -149.9162 150.1255 -89.9505 30.2078 -30.0021 89.9218 -149.9199 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 80 100 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= 6786 NPrTT= 31687 LenC2= 5510 LenP2D= 16556. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 2.76D-03 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00116 0.00745 0.01599 0.01804 0.02037 0.02243 0.02267 0.02686 0.09317 0.09950 0.10940 0.11186 0.11947 0.16000 0.17356 0.19774 0.22382 0.24994 0.24996 0.24999 0.25000 0.25000 0.25033 0.25271 0.25609 0.26631 0.27440 0.29104 0.29123 0.29125 0.30960 0.32212 0.37784 0.39335 0.44460 0.44718 0.45390 0.49502 0.49867 0.62370 0.68701 0.84567 RFO step: Lambda=-2.88228891D-07. 1 2 0.00044821 0.00000020 0.00000012 0.00000007 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 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 3.42798 3.55375 3.56007 3.42795 3.55381 3.56007 2.34883 2.64058 2.64058 1.93750 2.47177 2.74696 2.47177 2.74697 2.89731 2.89730 2.05038 2.11640 2.11640 2.07547 2.07546 2.15471 2.01816 2.11005 2.15471 2.01815 2.11006 1.92183 1.91689 1.96924 1.87846 1.87766 1.89715 1.92182 1.91692 1.96927 1.87844 1.87768 1.89710 2.11378 2.11377 2.05563 -0.00235 3.11448 3.13914 -0.02722 -0.00254 3.11432 3.13915 -0.02717 0.00463 -3.11094 3.13924 -0.00244 0.00452 -3.11109 3.13947 -0.00203 3.02756 -1.13239 0.89693 -0.13812 1.98512 -2.26875 3.02814 -1.13179 0.89749 -0.13750 1.98576 -2.26814 0.00006 -0.00016 0.00006 0.00006 -0.00016 0.00005 -0.00001 -0.00004 -0.00004 0.00001 0.00005 0.00009 0.00004 0.00009 -0.00001 -0.00001 0.00003 -0.00001 -0.00001 -0.00004 -0.00004 0.00002 -0.00008 0.00006 0.00002 -0.00008 0.00006 0.00002 0.00004 -0.00001 0.00005 0.00002 -0.00012 0.00002 0.00004 -0.00001 0.00005 0.00002 -0.00012 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00001 0.00002 -0.00003 0.00000 0.00001 -0.00002 0.00001 0.00002 -0.00003 0.00000 0.00001 0.00034 -0.00023 -0.00021 0.00035 -0.00024 -0.00021 -0.00008 -0.00007 -0.00007 -0.00002 0.00002 0.00010 0.00002 0.00010 0.00002 0.00002 0.00011 -0.00006 -0.00005 -0.00005 -0.00005 -0.00001 -0.00023 0.00024 -0.00001 -0.00024 0.00025 0.00004 -0.00021 -0.00003 0.00016 0.00024 -0.00018 0.00004 -0.00021 -0.00002 0.00016 0.00024 -0.00020 -0.00001 -0.00001 0.00003 0.00013 0.00020 0.00016 0.00024 0.00026 0.00031 0.00023 0.00028 -0.00043 -0.00051 -0.00017 0.00038 -0.00030 -0.00034 0.00053 -0.00002 0.00010 0.00030 0.00051 0.00017 0.00037 0.00059 0.00014 0.00034 0.00056 0.00018 0.00039 0.00060 0.00008 -0.00059 0.00044 0.00009 -0.00060 0.00043 -0.00008 -0.00003 -0.00003 0.00004 0.00003 0.00023 0.00003 0.00023 -0.00007 -0.00006 0.00005 -0.00003 -0.00002 -0.00010 -0.00010 0.00006 0.00000 -0.00007 0.00006 0.00001 -0.00008 0.00007 0.00007 -0.00006 0.00007 0.00007 -0.00021 0.00006 0.00006 -0.00008 0.00009 0.00009 -0.00020 -0.00002 -0.00002 0.00004 0.00012 -0.00052 0.00008 -0.00056 0.00003 -0.00046 0.00007 -0.00041 -0.00012 0.00055 0.00024 -0.00002 -0.00016 0.00035 -0.00011 0.00015 -0.00036 -0.00027 -0.00026 -0.00098 -0.00088 -0.00088 -0.00051 -0.00043 -0.00039 -0.00097 -0.00089 -0.00085 0.00042 -0.00082 0.00023 0.00043 -0.00084 0.00022 -0.00016 -0.00010 -0.00010 0.00001 0.00006 0.00033 0.00005 0.00033 -0.00005 -0.00004 0.00016 -0.00009 -0.00007 -0.00015 -0.00015 0.00004 -0.00023 0.00017 0.00005 -0.00022 0.00017 0.00011 -0.00014 -0.00009 0.00022 0.00031 -0.00039 0.00010 -0.00015 -0.00010 0.00025 0.00033 -0.00040 -0.00003 -0.00003 0.00006 0.00024 -0.00031 0.00023 -0.00032 0.00029 -0.00014 0.00030 -0.00013 -0.00055 0.00004 0.00007 0.00036 -0.00045 0.00001 0.00042 0.00013 -0.00026 0.00003 0.00025 -0.00080 -0.00051 -0.00029 -0.00037 -0.00008 0.00017 -0.00079 -0.00051 -0.00025 3.42840 3.55293 3.56030 3.42838 3.55297 3.56029 2.34867 2.64048 2.64048 1.93752 2.47182 2.74729 2.47182 2.74730 2.89727 2.89726 2.05054 2.11631 2.11633 2.07531 2.07531 2.15475 2.01793 2.11022 2.15475 2.01793 2.11023 1.92193 1.91675 1.96915 1.87868 1.87797 1.89675 1.92192 1.91677 1.96916 1.87869 1.87801 1.89670 2.11375 2.11374 2.05569 -0.00210 3.11416 3.13938 -0.02754 -0.00225 3.11418 3.13945 -0.02731 0.00408 -3.11090 3.13932 -0.00208 0.00407 -3.11108 3.13989 -0.00191 3.02730 -1.13236 0.89718 -0.13892 1.98461 -2.26904 3.02777 -1.13187 0.89766 -0.13829 1.98526 -2.26840 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000161 0.000047 0.002035 0.000448 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.141322e-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 5 6 7 8 8 8 9 9 10 10 11 12 13 13 13 14 14 14 15 11 12 16 11 15 12 15 13 14 1.814 1.8806 1.8839 1.814 1.8806 1.8839 1.2429 1.3973 1.3973 1.0253 1.308 1.4536 1.308 1.4536 1.5332 1.5332 -DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-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 = 0.0001|-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 11 11 12 11 12 8 8 9 8 8 10 1 1 1 2 2 3 4 4 4 5 5 6 7 7 9 8 8 8 9 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 12 16 16 15 15 9 13 13 10 14 14 2 3 11 3 11 11 5 6 12 6 12 12 9 10 10 117.4783 121.2608 121.2609 118.9154 118.9153 123.4558 115.632 120.8968 123.4556 115.6315 120.8976 110.1126 109.8299 112.8291 107.6278 107.5822 108.6985 110.1124 109.8313 112.8306 107.6265 107.5832 108.696 121.1108 121.1104 117.7789 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 12 12 16 16 11 11 16 16 15 15 11 11 15 15 12 12 8 8 8 9 9 9 8 8 8 10 10 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 11 11 11 11 12 12 12 12 11 11 15 15 12 12 15 15 13 13 13 13 13 13 14 14 14 14 14 9 13 9 13 10 14 10 14 8 13 7 10 8 14 7 9 1 2 3 1 2 3 4 5 6 4 5 -0.1345 178.4463 179.8597 -1.5594 -0.1457 178.4374 179.86 -1.5568 0.2651 -178.2438 179.8655 -0.1398 0.2589 -178.2524 179.8782 -0.1165 173.4662 -64.8811 51.3902 -7.9136 113.739 -129.9896 173.4995 -64.8466 51.4225 -7.8781 113.7759 -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 0 330.791 AuxInfo=1/0/N:11,12,15,13,14,1,2,3,4,5,6,8,9,10,7/E:(1,2)(4,5)(6,7,8,9,10,11)(13,14)/CRV:1.3,2.3,3.3,13.2,14.2,15.1/rA:16ClClClClClClO1NN2N2C3C3CCC3H/rB:;;;;;;;;;s8s9;s8s10;s1s2s3s11;s4s5s6s12;s7s9s10;s8;/rC:;;;;;;;;;;;;;;;; 0.000000 2.916569 0.000000 2.916608 2.910744 0.000000 7.534206 6.772921 6.583569 0.000000 6.781252 6.759463 5.328337 2.916515 0.000000 6.582169 5.320628 4.671186 2.916755 2.910800 0.000000 4.816858 5.443082 5.981287 4.815996 5.444526 5.980584 0.000000 3.869642 3.400197 2.844645 3.868523 3.402759 2.843005 3.883601 0.000000 2.805675 3.366313 3.825148 5.097956 5.080985 5.037311 2.262487 2.339065 0.000000 5.099398 5.078357 5.038802 2.805525 3.366251 3.825060 2.262570 2.339086 2.467800 0.000000 2.625910 2.645393 2.645383 4.939674 4.580359 4.168868 3.414956 1.373837 1.304478 2.753933 0.000000 4.941076 4.577527 4.170664 2.625802 2.645422 2.645346 3.414918 1.373923 2.753891 1.304380 2.383703 0.000000 1.764495 1.764534 1.764705 6.278170 5.669720 4.963701 4.689264 2.474554 2.427782 4.254112 1.501724 3.747372 0.000000 6.280120 5.664729 4.966445 1.764566 1.764589 1.764830 4.689053 2.474354 4.253813 2.427491 3.747080 1.501464 4.944800 0.000000 4.163268 4.543965 4.873079 4.162552 4.545072 4.872459 1.229501 2.654100 1.402592 1.402640 2.303105 2.303052 3.701787 3.701520 0.000000 4.219095 3.436618 2.414371 4.217685 3.439978 2.411765 4.899500 1.015900 3.246671 3.246655 2.075575 2.075632 2.636412 2.636224 3.670000 0.000000 0.5194374 0.2108989 0.1820563 -100.75043 -18.75479 -14.12358 -14.05013 -14.05012 -10.11219 -10.11217 -10.06146 -10.06145 -10.04102 -9.25304 -9.25301 -9.24325 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0.00086 0.08059 0.00008 -0.05894 0.49835 0.01019 -0.18767 -0.00531 0.30163 0.52776 -0.00031 0.00223 -0.86311 0.00558 -0.68360 0.00091 -0.50078 -0.14533 0.00006 0.00077 0.00013 -0.00109 0.00011 -0.00266 -0.00008 0.00248 0.00001 -0.00948 -0.00002 -0.00038 -0.00014 -0.00319 -0.00023 0.01337 0.00071 -0.04995 0.00812 -0.00009 -0.02389 0.00005 -0.05410 -0.00002 0.01189 0.00004 0.01034 0.00000 -0.00707 -0.00772 0.00941 0.00015 -0.00469 0.00157 -0.00002 -0.00432 0.00000 -0.01023 0.00000 0.00009 0.00009 0.00000 0.00000 0.00004 0.00004 0.00025 0.00001 0.00085 0.00114 -0.00027 -0.00041 -0.00197 -0.00069 -0.00114 0.00234 0.00298 0.00005 0.00009 0.00089 0.00125 0.00056 0.00056 0.00024 -0.00024 -0.00249 0.00216 -0.00023 0.00023 -0.00034 0.00035 -0.00017 0.00016 0.00004 0.00004 0.00011 -0.00011 -0.00016 -0.00017 0.00329 0.00250 -0.00001 0.00601 -0.00737 0.00018 0.00001 0.00292 0.00002 -0.00528 -0.00004 -0.01102 0.06202 0.00002 -0.07684 0.00013 -0.00044 -0.04102 -0.00009 0.02598 -0.01276 0.00006 -0.00001 0.00006 -0.05490 0.03870 0.00014 0.00740 -0.00090 0.08508 -0.12574 0.00067 0.06800 -0.00001 -0.06372 0.00018 0.05986 -0.00065 -0.10304 -0.00011 0.00015 -0.00002 -0.03333 0.00005 0.00471 0.04650 -0.16956 -0.00046 0.00074 -0.08449 1.99827 0.02405 -0.73697 -0.00258 -0.12291 -1.07466 -0.00149 0.00024 -0.27673 0.00128 -0.07335 -0.00085 -0.00050 0.19661 -0.01316 -0.71688 -0.39884 0.00123 0.00152 -0.15569 0.00070 0.00101 0.08934 0.06214 0.06691 -0.00112 -0.31828 0.00053 -0.09278 0.05820 -0.00054 -0.25613 0.00089 0.37171 0.00132 -0.03586 0.00009 0.00444 0.33163 -0.00143 0.52371 0.00073 -0.14041 -0.00089 -0.00208 -0.23096 0.02523 -0.58755 0.09365 -0.01157 0.00154 -0.11503 1.44759 0.00321 -0.00837 -2.53254 -0.00426 -1.38398 -0.66631 -0.01685 1.65106 0.01125 -0.90510 0.28454 -0.00126 -0.00007 0.51499 -0.00500 -0.00137 -0.00264 0.98121 -0.11575 0.00046 -0.10080 0.00081 0.02846 -0.00001 -0.04909 -0.00082 -0.08900 0.00146 0.09170 0.00033 0.05109 -0.00024 -0.01692 0.00122 -0.11554 -0.00469 0.31222 -0.19643 0.00015 0.09967 -0.00057 0.17797 -0.00021 0.08442 0.00024 0.03168 -0.00023 -0.03396 -0.04207 -0.05093 -0.00074 -0.01812 -0.04027 0.00003 0.02036 -0.00010 0.03488 -0.00008 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 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 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 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S 0.74388 1.22395 0.97506 1.01024 1.10126 0.89765 1.79303 1.79643 1.79787 0.22778 0.22730 0.22707 0.80414 0.84924 0.86887 0.69144 0.74085 0.77404 0.74387 1.22396 0.97497 1.01044 1.09756 0.90191 1.80182 1.80301 1.78269 0.22693 0.22654 0.22887 0.91688 0.93544 0.66945 0.89087 0.89012 0.45742 0.74386 1.22398 0.97482 1.01039 1.09386 0.90303 1.80228 1.78756 1.79822 0.22676 0.22824 0.22708 0.92347 0.73385 0.87287 0.90791 0.57395 0.78682 0.74388 1.22395 0.97506 1.01025 1.10126 0.89767 1.79308 1.79644 1.79781 0.22777 0.22730 0.22708 0.80472 0.84945 0.86804 0.69243 0.74128 0.77271 0.74387 1.22396 0.97497 1.01044 1.09757 0.90191 1.80178 1.80301 1.78272 0.22694 0.22654 0.22887 0.91640 0.93553 0.66981 0.89003 0.89028 0.45802 0.74386 1.22398 0.97482 1.01039 1.09388 0.90303 1.80227 1.78754 1.79825 0.22676 0.22824 0.22708 0.92331 0.73357 0.87330 0.90757 0.57363 0.78770 1.13252 0.85915 0.98249 0.82837 1.35440 1.06624 0.96081 0.43119 0.18942 0.33278 1.15905 0.83113 0.83043 0.69437 0.98446 1.03252 1.14447 0.03797 0.22178 0.43693 1.15980 0.83014 0.90188 0.72679 1.09771 0.98349 0.85034 0.17490 -0.05167 0.25178 1.15980 0.83014 0.90188 0.72675 1.09772 0.98350 0.85036 0.17500 -0.05178 0.25174 1.17435 0.81413 0.77791 0.15692 0.85810 0.91303 0.79961 -0.10401 -0.01046 0.19249 1.17435 0.81413 0.77793 0.15654 0.85812 0.91309 0.79971 -0.10401 -0.01070 0.19248 1.17441 0.81374 0.68364 1.15539 0.89851 0.83992 0.82466 0.19449 0.20641 0.18793 1.17441 0.81374 0.68364 1.15556 0.89854 0.83984 0.82470 0.19434 0.20628 0.18799 1.17434 0.81418 0.79244 0.27498 0.86605 0.89731 0.79775 0.29312 0.09368 0.17636 0.47844 0.17494 0.0006 6.6796 -0.0040 6.6796 -128.9234 -141.8431 -122.3699 0.0007 0.1808 0.0034 2.1221 -10.7977 8.6756 0.0007 0.1808 0.0034 -0.0038 -58.6117 -0.0819 -0.0140 -43.0464 -0.0497 0.0288 -43.4619 -0.0599 -4.6208 -4712.5843 -1889.3764 -712.5695 0.1217 25.3837 -0.0252 0.0575 -24.4503 -0.0078 -1101.4651 -880.8423 -393.2582 -0.0634 8.3883 -0.0541 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 330.791 AuxInfo=1/0/N:11,12,15,13,14,1,2,3,4,5,6,8,9,10,7/E:(1,2)(4,5)(6,7,8,9,10,11)(13,14)/CRV:1.3,2.3,3.3,13.2,14.2,15.1/rA:16ClClClClClClO1NN2N2C3C3CCC3H/rB:;;;;;;;;;s8s9;s8s10;s1s2s3s11;s4s5s6s12;s7s9s10;s8;/rC:;;;;;;;;;;;;;;;; 0.000000 3.028739 0.000000 3.026272 3.038323 0.000000 7.962037 6.940003 6.935267 0.000000 6.939221 6.052696 4.938312 3.028745 0.000000 6.935754 4.939405 5.479217 3.026282 3.038319 0.000000 5.067567 5.885606 6.084386 5.067545 5.886159 6.083959 0.000000 4.079420 3.194451 3.079334 4.079446 3.194093 3.079577 4.026198 0.000000 2.966135 3.712502 3.861059 5.348193 5.127148 5.181486 2.350548 2.382989 0.000000 5.348172 5.127205 5.181483 2.966120 3.712867 3.860781 2.350548 2.382991 2.489118 0.000000 2.792749 2.762086 2.784201 5.177451 4.432338 4.381708 3.510527 1.397335 1.308003 2.767160 0.000000 5.177420 4.432669 4.381500 2.792751 2.762124 2.784149 3.510530 1.397337 2.767161 1.308007 2.388923 0.000000 1.814008 1.880565 1.883910 6.534942 5.359397 5.206092 4.823677 2.481285 2.474084 4.296408 1.533193 3.767289 0.000000 6.534874 5.359980 5.205659 1.813991 1.880595 1.883908 4.823686 2.481271 4.296399 2.474090 3.767274 1.533185 4.957509 0.000000 4.407995 4.861831 5.005888 4.407993 4.862180 5.005609 1.242949 2.783249 1.453630 1.453635 2.379620 2.379626 3.811294 3.811301 0.000000 4.418050 3.026696 2.765703 4.418088 3.026003 2.766242 5.051481 1.025282 3.301050 3.301054 2.119119 2.119122 2.641698 2.641684 3.808532 0.000000 0.4767187 0.2022366 0.1734465 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= 192 192 192 192 192 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 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= 6786 NPrTT= 31687 LenC2= 5471 LenP2D= 16314. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 2.99D-03 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 192 192 192 192 192 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -3189.48558358915 -3186.08925800933 3.396325579822 -3186.71502203040 -0.625764021069 -3189.52135379208 -2.806331761678 -3189.68425752890 -0.162903736818 -3189.82064840586 -0.136390876965 -3189.83610198512 -0.015453579259 -3189.84229022989 -0.006188244766 -3189.84283638750 -0.000546157614 -3189.84300802868 -0.000171641180 -3189.84303570760 -0.000027678921 -3189.84304030762 -0.000004600021 -3189.84334745070 -0.000307143076 -3189.84334685347 0.000000597227 -3189.84334772698 -0.000000873504 -3189.84334802782 -0.000000300844 -3189.84334815368 -0.000000125858 -3189.84334816359 -0.000000009913 -3189.84334816383 -0.000000000236 -3189.84334816387 -0.000000000039 -3189.84334816390 -0.000000000033 -3189.84334816 21 3.181971974723e+03 -1.119580133819e+04 3.006554794876e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216632. IVT= 141382 IEndB= 141382 NGot= 4160749568 MDV= 3958593137 LenX= 3958593137 LenY= 3958552696 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.45858691e-04 2.62796354e+00 -1.58081273e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 17 17 17 17 17 8 7 7 7 6 6 6 6 6 1 -0.033486526 -0.012423234 -0.017602065 -0.012649785 0.009232882 0.041501437 -0.001307483 0.047252448 -0.023920305 0.033421960 -0.012381219 0.017726617 0.012767852 0.009181543 -0.041441515 0.001310827 0.047266859 0.023858985 0.000012494 -0.042614723 -0.000020702 -0.000007084 0.019987840 -0.000148105 -0.013823476 0.016986063 0.001859789 0.013787618 0.016864578 -0.002175357 0.009077604 -0.017384104 -0.000898452 -0.009244456 -0.017304565 0.001260332 0.015421005 -0.023853210 -0.005656209 -0.015287192 -0.023726503 0.005522057 0.000011272 -0.025720102 0.000154565 -0.000004630 0.008635446 -0.000021071 0.047266859 0.019930111 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -3189.88148039299 -3189.88154961598 -0.000069222990 -3189.88154754956 0.000002066419 -3189.88155076994 -0.000003220386 -3189.88176486775 -0.000214097805 -3189.88176384197 0.000001025783 -3189.88176505661 -0.000001214645 -3189.88176535355 -0.000000296939 -3189.88176546212 -0.000000108566 -3189.88176546794 -0.000000005826 -3189.88176546801 -0.000000000064 -3189.88176546810 -0.000000000094 -3189.88176546810 -0.000000000003 -3189.88176547 13 3.180407677724e+03 -1.107950767042e+04 2.949551333412e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216632. IVT= 141382 IEndB= 141382 NGot= 4160749568 MDV= 3958593137 LenX= 3958593137 LenY= 3958552696 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= 20100 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 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 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 V V V V V V V V V V V V V V V V V V V V V V V V V V -100.761696 -100.761690 -100.759717 -100.759717 -100.758597 -100.758594 -18.783585 -14.129140 -14.063116 -14.063112 -10.123374 -10.123366 -10.074320 -10.074316 -10.065468 -9.240209 -9.240197 -9.238168 -9.238156 -9.237148 -9.237140 -7.066795 -7.066790 -7.064890 -7.064889 -7.064466 -7.064463 -7.052049 -7.052043 -7.051730 -7.051725 -7.049859 -7.049859 -7.049719 -7.049718 -7.048614 -7.048611 -7.047999 -7.047996 -1.025542 -0.988222 -0.924970 -0.894452 -0.887352 -0.874100 -0.803526 -0.800695 -0.799496 -0.799222 -0.718931 -0.691975 -0.626381 -0.598726 -0.578136 -0.567026 -0.500590 -0.495659 -0.483081 -0.471557 -0.459541 -0.453309 -0.443239 -0.396530 -0.394634 -0.364179 -0.342026 -0.341060 -0.337066 -0.336371 -0.331946 -0.328673 -0.324041 -0.312809 -0.311258 -0.310789 -0.301394 -0.301094 -0.299496 -0.279861 -0.260030 -0.248714 -0.149716 -0.144897 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31.479866 41.496601 217.399427 217.479113 217.506604 217.536216 217.580872 217.608644 137.016934 137.016935 137.016922 137.016964 137.016849 137.016850 29.116691 22.043430 22.043960 22.044538 15.960417 15.961296 15.955833 15.956252 15.957430 21.398514 21.398492 21.398598 21.398577 21.398546 21.398529 20.478835 20.478836 20.478706 20.478712 20.477620 20.477621 20.497940 20.497952 20.498500 20.498501 20.498296 20.498297 20.498509 20.498525 20.498564 20.498565 20.499426 20.499426 1.963833 2.453801 2.015056 2.214455 2.267201 2.370502 3.093067 3.156071 3.152166 3.158313 2.156917 2.195626 1.993643 2.320045 1.946047 1.859410 2.017751 1.514754 1.788112 1.959839 2.187705 2.212613 1.834711 2.468435 1.634685 1.701479 2.313440 2.317370 2.318303 2.355384 2.305565 2.381179 2.224031 2.544033 2.513291 2.504749 2.542951 2.630771 2.516448 2.107644 2.262076 2.344979 2.207025 2.305799 3.043421 2.994240 2.754446 2.751718 2.556211 2.475172 1.632526 2.441916 2.507249 2.781091 2.465552 2.193346 1.270473 1.263222 1.473890 2.371889 2.105729 1.859199 1.714612 1.779882 1.640064 1.912716 2.332080 2.252141 1.836170 3.209205 1.582052 1.993244 3.275265 1.845122 2.627927 2.290833 3.245347 3.704276 2.571805 2.565852 3.114452 2.820785 3.083855 3.046802 3.147047 3.081220 2.754640 2.734410 2.757377 2.885167 2.767411 3.002871 2.913560 3.055258 3.099866 2.791580 3.043157 3.144064 3.171331 3.010534 3.050186 3.132779 2.711222 2.935514 2.646459 2.749122 2.721199 2.993239 3.743142 2.990521 2.966793 3.829680 3.591727 3.079915 3.589216 3.586591 3.561191 2.911504 3.809040 4.152109 4.195134 5.082922 16.520596 16.523062 16.521709 16.522920 16.548453 16.530269 16.522331 16.516681 16.537851 16.512578 16.555091 16.556089 16.542238 16.531303 16.540458 16.545942 16.548235 16.539409 34.747754 34.780896 34.771428 34.777298 34.802600 34.820162 57.406954 57.413022 57.396649 57.381468 57.380079 80.075280 80.071945 80.068862 105.846359 561.643237 561.730726 561.760806 561.793166 561.840117 561.870711 3.180407677724D+03 PT2431.400S Fri May 5 12:47:15 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Cl Cl Cl Cl Cl Cl O N N N C C C C C H 0.249895 0.217263 0.181047 0.249808 0.217355 0.180827 -0.137377 -0.373110 0.074841 0.074893 0.427929 0.428366 -0.979104 -0.979045 -0.180210 0.346621 0.00000 -100.75859 -18.78358 -14.12914 -14.06312 -14.06311 -10.12337 -10.12337 -10.07432 -10.07432 -10.06547 -9.24021 -9.24020 -9.23817 -9.23816 -9.23715 -9.23714 -7.06679 -7.06679 -7.06489 -7.06489 -7.06447 -7.06446 -7.05205 -7.05204 -7.05173 -7.05173 -7.04986 -7.04986 -7.04972 -7.04972 -7.04861 -7.04861 -7.04800 -7.04800 -1.02554 -0.98822 -0.92497 -0.89445 -0.88735 -0.87410 -0.80353 -0.80070 -0.79950 -0.79922 -0.71893 -0.69197 -0.62638 -0.59873 -0.57814 -0.56703 -0.50059 -0.49566 -0.48308 -0.47156 -0.45954 -0.45331 -0.44324 -0.39653 -0.39463 -0.36418 -0.34203 -0.34106 -0.33707 -0.33637 -0.33195 -0.32867 -0.32404 -0.31281 -0.31126 -0.31079 -0.30139 -0.30109 -0.29950 -0.27986 -0.26003 -0.24871 -0.14972 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 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|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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -100.76170 -100.76169 -100.75972 -100.75972 -100.75860 -100.75859 -18.78358 -14.12914 -14.06312 -14.06311 -10.12337 -10.12337 -10.07432 -10.07432 -10.06547 -9.24021 -9.24020 -9.23817 -9.23816 -9.23715 -9.23714 -7.06679 -7.06679 -7.06489 -7.06489 -7.06447 -7.06446 -7.05205 -7.05204 -7.05173 -7.05173 -7.04986 -7.04986 -7.04972 -7.04972 -7.04861 -7.04861 -7.04800 -7.04800 -1.02554 -0.98822 -0.92497 -0.89445 -0.88735 -0.87410 -0.80353 -0.80070 -0.79950 -0.79922 -0.71893 -0.69197 -0.62638 -0.59873 -0.57814 -0.56703 -0.50059 -0.49566 -0.48308 -0.47156 -0.45954 -0.45331 -0.44324 -0.39653 -0.39463 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10PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 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 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S 0.74389 1.22393 0.97536 1.01006 1.10653 0.90018 1.78718 1.79651 1.80245 0.22843 0.22737 0.22680 0.72707 0.84896 0.92572 0.60783 0.75852 0.89408 0.74389 1.22394 0.97511 1.01104 1.09725 0.91273 1.80298 1.79776 1.78541 0.22723 0.22767 0.22907 0.92707 0.86018 0.69842 0.94624 0.83889 0.57786 0.74388 1.22395 0.97507 1.01107 1.09616 0.91343 1.80278 1.79236 1.79109 0.22721 0.22829 0.22843 0.92463 0.78923 0.77285 0.94403 0.73957 0.68870 0.74389 1.22393 0.97536 1.01006 1.10653 0.90018 1.78718 1.79651 1.80246 0.22843 0.22737 0.22680 0.72706 0.84894 0.92576 0.60780 0.75848 0.89413 0.74389 1.22394 0.97511 1.01104 1.09724 0.91274 1.80298 1.79775 1.78541 0.22723 0.22767 0.22907 0.92708 0.86017 0.69841 0.94627 0.83889 0.57786 0.74388 1.22395 0.97507 1.01107 1.09617 0.91343 1.80278 1.79236 1.79109 0.22721 0.22829 0.22844 0.92466 0.78923 0.77283 0.94406 0.73956 0.68866 1.13258 0.85907 0.98808 0.84056 1.33485 1.05473 0.96814 0.41582 0.19111 0.33588 1.15910 0.83113 0.82932 0.71424 0.97401 1.01370 1.14616 0.02854 0.20758 0.43408 1.15983 0.83016 0.89886 0.75159 1.09299 0.96831 0.84615 0.21322 -0.04184 0.26490 1.15983 0.83016 0.89886 0.75159 1.09297 0.96833 0.84614 0.21317 -0.04179 0.26491 1.17442 0.81421 0.77951 0.18754 0.84668 0.90103 0.79440 -0.11999 -0.02139 0.18846 1.17442 0.81421 0.77951 0.18753 0.84669 0.90103 0.79440 -0.12004 -0.02135 0.18847 1.17479 0.81366 0.69447 1.14634 0.85442 0.79464 0.75231 0.18498 0.20535 0.17845 1.17479 0.81366 0.69447 1.14635 0.85443 0.79463 0.75230 0.18498 0.20536 0.17845 1.17450 0.81422 0.79184 0.30334 0.83558 0.87984 0.77510 0.28041 0.08015 0.17750 0.47412 0.16516 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Cl Cl Cl Cl Cl Cl O N N N C C C C C H 0.209119 0.117282 0.107268 0.209132 0.117242 0.107289 -0.120815 -0.337858 0.015828 0.015811 0.455141 0.455148 -0.799409 -0.799413 -0.112477 0.360713 0.00000 1.64332357e-04 2.09760564e+00 -6.09974158e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0004 5.3316 -0.0016 5.3316 -128.8490 -142.0906 -124.1910 -0.0016 0.0899 0.0060 2.8612 -10.3804 7.5192 -0.0016 0.0899 0.0060 -0.0041 -77.8390 0.0575 0.0024 -55.9670 0.0146 -0.0060 -44.6569 -0.0031 -1.9441 -4774.2305 -2075.9712 -796.9347 0.0283 -110.9820 0.0422 0.2543 -150.2410 0.1706 -1157.1890 -949.9434 -416.9839 0.0864 -48.4143 0.0236 0 -3189.8817655 4.129E-9 7.854E-5 2.1272352,-7.7175906,5.5903553,-0.0011646,0.0668436,0.0044806 C01 [X(C5H1Cl6N3O1)] 0.0001643 2.0976056 -0.00061 @ -0.000040251 -0.000041115 -0.000036418 0.000012055 -0.000080475 -0.000145566 0.000048762 0.000014319 -0.000065182 0.000041409 -0.000042326 0.000037043 -0.000010991 -0.000082680 0.000147613 -0.000049031 0.000012095 0.000065038 -0.000000388 0.000005912 0.000004135 0.000000072 -0.000006759 0.000003112 -0.000090289 -0.000016822 0.000011556 0.000089508 -0.000013109 -0.000005479 0.000033722 0.000028700 -0.000095214 -0.000034505 0.000021498 0.000094499 -0.000000308 0.000122906 0.000265026 -0.000000721 0.000130570 -0.000267256 0.000001523 -0.000062151 -0.000010930 -0.000000565 0.000009437 -0.000001977 330.791 AuxInfo=1/0/N:11,12,15,13,14,1,2,3,4,5,6,8,9,10,7/E:(1,2)(4,5)(6,7,8,9,10,11)(13,14)/CRV:1.3,2.3,3.3,13.2,14.2,15.1/rA:16ClClClClClClO1NN2N2C3C3CCC3H/rB:;;;;;;;;;s8s9;s8s10;s1s2s3s11;s4s5s6s12;s7s9s10;s8;/rC:;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000035607 EM64L-G09RevD.01 5-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 42 C1[X(C5HCl6N3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 330.791 0 1 AuxInfo=1/0/N:11,12,15,13,14,1,2,3,4,5,6,8,9,10,7/E:(1,2)(4,5)(6,7,8,9,10,11)(13,14)/CRV:1.3,2.3,3.3,13.2,14.2,15.1/rA:16ClClClClClClO1NN2N2C3C3CCC3H/rB:;;;;;;;;;s8s9;s8s10;s1s2s3s11;s4s5s6s12;s7s9s10;s8;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6470.inp" -scrdir="/scratch/" chk=000035607-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 000035607 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 35 35 35 35 35 35 16 14 14 14 12 12 12 12 12 1 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 3 3 3 3 3 3 0 2 2 2 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 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| 0.000295 0.000087 0.055084 0.022427 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.627404e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1759.6668842750 200 436 200 81 81 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 0 330.791 AuxInfo=1/0/N:11,12,15,13,14,1,2,3,4,5,6,8,9,10,7/E:(1,2)(4,5)(6,7,8,9,10,11)(13,14)/CRV:1.3,2.3,3.3,13.2,14.2,15.1/rA:16ClClClClClClO1NN2N2C3C3CCC3H/rB:;;;;;;;;;s8s9;s8s10;s1s2s3s11;s4s5s6s12;s7s9s10;s8;/rC:;;;;;;;;;;;;;;;; 0.000000 3.028738 0.000000 3.026271 3.038323 0.000000 7.962036 6.940003 6.935268 0.000000 6.939220 6.052696 4.938312 3.028745 0.000000 6.935754 4.939405 5.479217 3.026281 3.038319 0.000000 5.067568 5.885607 6.084387 5.067545 5.886159 6.083958 0.000000 4.079420 3.194451 3.079335 4.079446 3.194092 3.079577 4.026198 0.000000 2.966136 3.712502 3.861060 5.348193 5.127148 5.181486 2.350548 2.382989 0.000000 5.348172 5.127205 5.181484 2.966121 3.712867 3.860781 2.350548 2.382991 2.489118 0.000000 2.792749 2.762087 2.784200 5.177451 4.432337 4.381708 3.510527 1.397335 1.308004 2.767160 0.000000 5.177420 4.432669 4.381499 2.792751 2.762123 2.784149 3.510531 1.397336 2.767161 1.308008 2.388923 0.000000 1.814007 1.880565 1.883910 6.534943 5.359397 5.206092 4.823677 2.481285 2.474085 4.296409 1.533193 3.767290 0.000000 6.534873 5.359981 5.205659 1.813991 1.880594 1.883908 4.823686 2.481271 4.296399 2.474090 3.767274 1.533185 4.957509 0.000000 4.407995 4.861832 5.005888 4.407994 4.862180 5.005609 1.242949 2.783249 1.453629 1.453635 2.379620 2.379627 3.811294 3.811302 0.000000 4.418049 3.026697 2.765704 4.418088 3.026003 2.766242 5.051481 1.025283 3.301050 3.301054 2.119119 2.119122 2.641698 2.641684 3.808532 0.000000 C5HCl6N3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 330.791 AuxInfo=1/0/N:11,12,15,13,14,1,2,3,4,5,6,8,9,10,7/E:(1,2)(4,5)(6,7,8,9,10,11)(13,14)/CRV:1.3,2.3,3.3,13.2,14.2,15.1/rA:16ClClClClClClO1NN2N2C3C3CCC3H/rB:;;;;;;;;;s8s9;s8s10;s1s2s3s11;s4s5s6s12;s7s9s10;s8;/rC:;;;;;;;;;;;;;;;; 0.4767186 0.2022366 0.1734465 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= 6786 NPrTT= 31687 LenC2= 5471 LenP2D= 16314. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 2.99D-03 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 192 192 192 192 192 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -3189.53414468649 -3186.10465293933 3.429491747160 -3187.88045554857 -1.775802609241 -3189.79076970663 -1.910314158065 -3189.74921241679 0.041557289842 -3189.81282743403 -0.063615017238 -3189.87797705776 -0.065149623734 -3189.88086019178 -0.002883134019 -3189.88151897863 -0.000658786847 -3189.88155405783 -0.000035079199 -3189.88156061340 -0.000006555572 -3189.88174185250 -0.000181239100 -3189.88174146981 0.000000382686 -3189.88174166652 -0.000000196709 -3189.88174231189 -0.000000645372 -3189.88174236787 -0.000000055978 -3189.88174237031 -0.000000002441 -3189.88174237073 -0.000000000420 -3189.88174237086 -0.000000000124 -3189.88174237082 0.000000000036 -3189.88174237 20 3.180407645920e+03 -1.107950755173e+04 2.949551279161e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=206216548. IVT= 141298 IEndB= 141298 NGot= 939524096 MDV= 737367749 LenX= 737367749 LenY= 737327308 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= 20100 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= 939523732 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=206080609. 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= 20100 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= 1.89D-14 1.96D-09 XBig12= 4.89D+02 1.45D+01. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 1.89D-14 1.96D-09 XBig12= 2.27D+02 2.94D+00. 48 vectors produced by pass 2 Test12= 1.89D-14 1.96D-09 XBig12= 2.06D+00 2.99D-01. 48 vectors produced by pass 3 Test12= 1.89D-14 1.96D-09 XBig12= 1.10D-02 1.64D-02. 48 vectors produced by pass 4 Test12= 1.89D-14 1.96D-09 XBig12= 7.93D-06 5.25D-04. 28 vectors produced by pass 5 Test12= 1.89D-14 1.96D-09 XBig12= 5.40D-09 1.34D-05. 3 vectors produced by pass 6 Test12= 1.89D-14 1.96D-09 XBig12= 6.77D-13 1.27D-07. 1 vectors produced by pass 7 Test12= 1.89D-14 1.96D-09 XBig12= 4.44D-16 5.75D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 272 with 51 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 138.46 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 146.448 0.000 160.917 -1.032 -0.001 108.019 225.001 0.000 407.174 -2.926 -0.005 219.823 (Enter /mnt/data/applications/G09/g09/l716.exe) PT812.400S Fri May 5 12:50:44 2017 -100.76170 -100.76169 -100.75972 -100.75972 -100.75859 -100.75859 -18.78358 -14.12914 -14.06312 -14.06311 -10.12337 -10.12337 -10.07432 -10.07432 -10.06547 -9.24021 -9.24020 -9.23817 -9.23816 -9.23714 -9.23714 -7.06679 -7.06679 -7.06489 -7.06489 -7.06446 -7.06446 -7.05205 -7.05205 -7.05173 -7.05173 -7.04986 -7.04986 -7.04972 -7.04972 -7.04861 -7.04861 -7.04800 -7.04799 -1.02554 -0.98822 -0.92497 -0.89445 -0.88735 -0.87410 -0.80353 -0.80069 -0.79950 -0.79922 -0.71893 -0.69198 -0.62638 -0.59873 -0.57814 -0.56703 -0.50059 -0.49566 -0.48308 -0.47156 -0.45954 -0.45331 -0.44324 -0.39653 -0.39463 -0.36418 -0.34203 -0.34106 -0.33707 -0.33637 -0.33194 -0.32867 -0.32404 -0.31281 -0.31125 -0.31079 -0.30139 -0.30109 -0.29949 -0.27986 -0.26003 -0.24871 -0.14972 -0.14490 -0.12921 -0.12770 -0.08198 -0.06837 -0.06159 -0.05072 0.01414 0.01787 0.06068 0.09342 0.09890 0.12962 0.13503 0.19503 0.19828 0.22635 0.23873 0.25322 0.27469 0.27689 0.28430 0.28808 0.30919 0.32346 0.32822 0.33702 0.34331 0.38566 0.39193 0.40647 0.42059 0.43117 0.47502 0.47551 0.50800 0.51393 0.51862 0.52715 0.53886 0.56779 0.57659 0.57808 0.58405 0.60565 0.61443 0.61844 0.63691 0.65289 0.66133 0.66635 0.68280 0.69630 0.70045 0.70373 0.71624 0.72358 0.73812 0.75567 0.76011 0.76326 0.76453 0.78823 0.83585 0.84229 0.88931 0.89848 0.93125 0.94970 0.95761 1.00167 1.03414 1.04659 1.06350 1.09050 1.23401 1.39421 1.39434 1.62347 5.81131 5.81538 5.81729 5.82086 5.83665 5.84085 5.84669 5.84878 5.85126 5.85248 5.86001 5.86170 5.86251 5.86426 5.86747 5.87085 5.87193 5.87640 8.52790 8.59790 8.63024 8.65937 8.69619 8.71939 22.31941 22.35781 22.38411 22.46755 22.48506 31.37561 31.47263 31.47987 41.49660 217.39943 217.47911 217.50660 217.53621 217.58088 217.60865 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Cl Cl Cl Cl Cl Cl O N N N C C C C C H 0.209113 0.117325 0.107287 0.209125 0.117286 0.107307 -0.120812 -0.337814 0.015826 0.015809 0.455132 0.455139 -0.799475 -0.799479 -0.112493 0.360722 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Cl Cl Cl Cl Cl Cl O N N N C C C C C 0.209113 0.117325 0.107287 0.209125 0.117286 0.107307 -0.120812 0.022909 0.015826 0.015809 0.455132 0.455139 -0.799475 -0.799479 -0.112493 0.00000 -3.18740094e-05 -2.09762133e+00 4.91254940e-05 1.46447588e+02 -3.40009535e-05 1.60917351e+02 -1.03178523e+00 -1.30403616e-03 1.08019364e+02 -41.3634 -6.1974 -0.0020 -0.0014 0.0025 3.3121 9.6334 12.7506 13.3638 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 -41.3159 11.6889 13.3505 77.4279 79.6530 112.1632 146.9334 176.3435 204.3733 214.8187 216.6012 219.3212 250.2447 285.4263 292.3189 313.9175 342.0875 372.9297 397.1792 536.5135 547.9136 568.5025 586.5687 632.5718 661.9738 712.8426 729.9896 747.6820 785.6606 789.6367 796.4114 844.9087 922.9000 1017.3107 1032.7978 1213.9047 1259.3338 1397.8366 1541.4445 1591.5502 1649.8894 3496.6619 5.7242 24.3098 34.8004 18.6757 27.8472 23.2424 25.8436 33.1970 19.4562 15.9452 21.2189 21.3063 22.1249 22.9640 16.4977 23.6534 21.4256 30.7406 16.5562 11.6532 6.9113 2.6810 13.4430 12.6248 2.1335 13.0775 12.2354 11.3580 11.9333 11.6611 12.6648 11.9621 8.8804 12.2046 9.9558 2.1263 11.8543 3.2234 3.6373 12.5563 12.9905 1.0793 0.0058 0.0020 0.0037 0.0660 0.1041 0.1723 0.3287 0.6082 0.4788 0.4335 0.5865 0.6038 0.8163 1.1023 0.8306 1.3733 1.4773 2.5189 1.5388 1.9763 1.2225 0.5105 2.7251 2.9764 0.5508 3.9153 3.8415 3.7410 4.3399 4.2840 4.7329 5.0312 4.4565 7.4418 6.2569 1.8461 11.0767 3.7109 5.0919 18.7392 20.8347 7.7748 8.4212 0.4293 0.0024 1.1711 0.0403 0.0118 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