Gaussian 09 GINC-KIMIK2030 CBGUSER 000188119 EM64L-G09RevD.01 26-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 308.847561 0 1 AuxInfo=1/0/N:12,13,14,15,10,11,1,2,3,4,8,9,6,7,5/E:(1,2,3,4)(5,6)(7,8,9,10)(13,14)/CRV:12.1,15.4/rA:26ClClClClP4OOOO1CCCCCCHHHHHHHHHHH/rB:;;;;s5;s5;s5;s5;s6;s7;s1s10;s2s10;s3s11;s4s11;s10;s11;s12;s12;s13;s13;s14;s14;s15;s15;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3905.inp" -scrdir="/scratch/" chk=000188119.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000188119 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 35 35 35 35 31 16 16 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 1 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 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 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 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 2 3 4 5 5 5 5 6 7 8 10 10 10 11 11 11 12 12 13 13 14 14 15 15 12 13 14 15 6 7 8 9 10 11 26 12 13 16 14 15 17 18 19 20 21 22 23 24 25 1.7836 1.7816 1.7792 1.7824 1.6543 1.6373 1.6312 1.4649 1.4494 1.4553 1.0018 1.5283 1.5321 1.1204 1.5291 1.5282 1.1229 1.1148 1.1104 1.109 1.109 1.1136 1.1086 1.1063 1.114 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 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 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 6 6 6 7 7 8 5 5 5 6 6 6 12 12 13 7 7 7 14 14 15 1 1 1 10 10 18 2 2 2 10 10 20 3 3 3 11 11 22 4 4 4 11 11 24 5 5 5 5 5 5 6 7 8 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 7 8 9 8 9 9 10 11 26 12 13 16 13 16 16 14 15 17 15 17 17 10 18 19 18 19 19 10 20 21 20 21 21 11 22 23 22 23 23 11 24 25 24 25 25 99.0012 104.3784 113.7475 97.7586 121.3083 117.5701 117.9877 118.1773 116.5676 110.666 101.4998 110.1967 113.4607 109.9256 110.8263 109.9432 101.7314 109.5851 112.4293 110.7897 111.9877 110.3599 108.0076 107.9745 111.9127 110.8273 107.6113 108.2999 108.9872 109.0329 112.377 110.8308 107.2564 110.0675 107.6338 108.2453 112.6158 111.1394 106.9571 109.0755 108.6531 107.809 112.4539 110.4647 108.2611 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|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 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 7 8 9 6 8 9 6 7 9 5 5 5 5 5 5 6 6 6 13 13 13 16 16 16 6 6 6 12 12 12 16 16 16 7 7 7 15 15 15 17 17 17 7 7 7 14 14 14 17 17 17 5 5 5 5 5 5 5 5 5 6 6 6 7 7 7 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 6 6 6 7 7 7 8 8 8 10 10 10 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 10 10 10 11 11 11 26 26 26 12 13 16 14 15 17 1 18 19 1 18 19 1 18 19 2 20 21 2 20 21 2 20 21 3 22 23 3 22 23 3 22 23 4 24 25 4 24 25 4 24 25 -158.5228 101.0078 -28.3961 57.5617 163.5431 -67.4373 76.3414 -25.0747 -156.5856 77.1787 -162.0939 -44.6144 78.5419 -162.1245 -43.4546 51.323 -68.9883 170.8833 -62.0038 177.6849 57.5565 173.2754 52.964 -67.1644 169.4762 -70.0762 49.9161 -71.7796 48.6679 168.6603 52.454 172.9016 -67.106 68.7889 -51.3142 -171.3024 -43.7785 -163.8816 76.1302 -169.9335 69.9634 -50.0248 81.7378 -157.6589 -36.5866 -160.7077 -40.1043 80.9679 -35.2026 85.4008 -153.527 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|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-06 131 156 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 26 26 26 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= 8778 NPrTT= 40813 LenC2= 7462 LenP2D= 22246. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 4.91D-03 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 131 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00247 0.00362 0.00379 0.00395 0.00572 0.00881 0.01040 0.01960 0.02997 0.04175 0.04283 0.04890 0.05035 0.05200 0.05482 0.05632 0.05685 0.05755 0.05840 0.05909 0.06110 0.07473 0.08274 0.12796 0.13244 0.14922 0.15544 0.15878 0.15984 0.16002 0.16014 0.16022 0.16054 0.16181 0.16394 0.17251 0.18035 0.19619 0.20020 0.20978 0.21790 0.22300 0.22363 0.22751 0.23159 0.24186 0.26046 0.27564 0.27746 0.27806 0.29386 0.29730 0.30278 0.31407 0.31502 0.31735 0.32149 0.32235 0.32524 0.32638 0.32701 0.32745 0.32924 0.33075 0.34076 0.37660 0.41517 0.41969 0.45161 0.45631 0.47267 0.84927 RFO step: Lambda=-3.90904781D-07. 1 2 3 0.00182606 0.00000866 0.00000000 0.00000787 0.00000010 0.00000010 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 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 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 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 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 3.57484 3.55644 3.55927 3.55017 3.28831 3.25020 3.21609 2.99348 2.81445 2.81296 1.87680 2.89292 2.89612 2.09743 2.89753 2.88132 2.09659 2.07657 2.07856 2.07576 2.07418 2.07928 2.08022 2.07902 2.07471 1.74349 1.87144 1.98515 1.70556 2.12210 1.99697 2.11144 2.11277 1.99381 1.96862 1.77905 1.91039 2.01976 1.86484 1.91977 1.94788 1.83791 1.89465 1.97979 1.87053 1.93244 1.94901 1.84762 1.84365 1.94138 1.92661 1.95220 1.90544 1.86450 1.86013 1.94923 1.93340 1.94721 1.96507 1.84735 1.84853 1.94512 1.92821 1.92581 1.93254 1.85497 1.85964 1.93749 1.94107 1.93479 -2.63769 1.87654 -0.34929 0.96683 2.87076 -1.23134 1.41505 -0.38125 -2.64924 1.17277 -2.93312 -0.90081 1.32229 -2.80553 -0.73545 0.98122 -1.07873 3.02665 -1.05789 -3.11785 0.98754 3.08114 1.02118 -1.15662 3.01915 -1.20610 0.97598 -1.12122 0.93671 3.11880 0.99366 3.05159 -1.04950 1.20604 -0.86675 -3.01437 -0.86663 -2.93942 1.19614 -3.00497 1.20543 -0.94220 1.23577 -2.99135 -0.82837 -2.91249 -0.85643 1.30655 -0.80881 1.24725 -2.87295 0.00007 0.00008 0.00006 0.00004 -0.00004 -0.00005 -0.00004 -0.00025 0.00010 0.00011 0.00002 -0.00007 0.00003 -0.00005 -0.00005 0.00001 -0.00004 -0.00002 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00003 -0.00009 0.00004 -0.00001 -0.00002 0.00005 0.00002 0.00000 -0.00016 -0.00007 -0.00004 0.00000 0.00000 0.00004 0.00002 -0.00003 -0.00004 0.00005 0.00000 0.00000 0.00002 -0.00003 -0.00008 0.00001 0.00003 0.00002 0.00002 -0.00001 0.00004 0.00000 -0.00003 -0.00003 0.00002 0.00000 -0.00003 0.00002 0.00001 -0.00001 0.00003 -0.00001 -0.00002 0.00001 0.00003 -0.00003 0.00000 0.00002 -0.00004 0.00001 -0.00005 -0.00002 0.00000 0.00004 -0.00001 0.00009 0.00003 0.00001 0.00004 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00001 0.00000 -0.00003 -0.00002 -0.00002 0.00001 0.00002 0.00001 0.00001 0.00002 0.00002 -0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00001 -0.00001 -0.00001 -0.00027 0.00006 0.00016 0.00023 -0.00023 -0.00026 -0.00037 0.00046 -0.00019 0.00043 0.00007 -0.00009 0.00006 -0.00010 -0.00011 -0.00001 -0.00012 0.00000 -0.00006 0.00002 0.00000 -0.00002 0.00000 0.00001 -0.00007 -0.00009 -0.00016 -0.00020 0.00012 0.00001 0.00031 -0.00031 -0.00072 -0.00020 -0.00053 0.00020 0.00018 -0.00006 0.00031 -0.00010 -0.00019 0.00028 -0.00005 0.00005 0.00006 -0.00016 -0.00047 0.00021 0.00026 -0.00019 0.00019 0.00000 0.00011 0.00008 -0.00016 -0.00002 0.00012 -0.00013 -0.00013 -0.00002 0.00004 0.00008 0.00010 -0.00009 -0.00021 -0.00010 0.00017 0.00005 0.00007 0.00002 -0.00212 -0.00218 -0.00230 -0.00245 -0.00261 -0.00210 0.00670 0.00679 0.00653 0.00362 0.00339 0.00345 0.00136 0.00149 0.00143 -0.00035 -0.00019 -0.00020 -0.00017 -0.00001 -0.00002 -0.00024 -0.00008 -0.00009 0.00058 0.00073 0.00063 0.00003 0.00018 0.00008 0.00031 0.00047 0.00037 0.00015 0.00020 0.00018 -0.00012 -0.00007 -0.00008 0.00002 0.00007 0.00005 -0.00123 -0.00146 -0.00135 -0.00124 -0.00147 -0.00136 -0.00125 -0.00148 -0.00137 0.00026 0.00013 0.00007 -0.00003 -0.00006 0.00013 0.00013 -0.00032 0.00023 -0.00001 -0.00001 0.00001 0.00001 -0.00004 -0.00004 -0.00002 0.00001 -0.00003 0.00001 -0.00004 0.00000 -0.00002 0.00000 -0.00001 0.00001 -0.00007 0.00020 -0.00022 -0.00028 0.00004 0.00032 -0.00006 0.00010 -0.00026 -0.00010 -0.00012 -0.00020 0.00031 0.00007 0.00002 -0.00011 0.00004 0.00001 0.00002 0.00005 -0.00001 0.00012 -0.00023 -0.00012 0.00011 0.00010 0.00000 0.00004 -0.00002 -0.00003 -0.00009 0.00002 0.00009 0.00004 0.00000 -0.00003 -0.00010 0.00013 -0.00004 0.00004 -0.00001 0.00005 -0.00028 0.00013 0.00007 0.00028 0.00056 0.00014 -0.00067 -0.00054 -0.00033 0.00290 0.00304 0.00301 0.00008 0.00032 0.00020 0.00036 0.00034 0.00036 -0.00024 -0.00010 -0.00025 -0.00023 -0.00008 -0.00024 -0.00051 -0.00037 -0.00052 -0.00036 -0.00042 -0.00036 -0.00040 -0.00046 -0.00039 -0.00008 -0.00013 -0.00007 -0.00028 -0.00024 -0.00021 -0.00027 -0.00022 -0.00019 -0.00030 -0.00026 -0.00023 0.00016 0.00001 -0.00001 0.00007 -0.00009 -0.00011 0.00013 -0.00002 -0.00004 -0.00001 0.00020 0.00022 0.00019 -0.00029 -0.00013 -0.00024 0.00014 0.00004 0.00042 0.00006 -0.00008 0.00008 -0.00014 -0.00015 -0.00003 -0.00011 -0.00002 -0.00005 -0.00002 0.00000 -0.00003 0.00000 0.00000 -0.00006 -0.00017 0.00004 -0.00042 -0.00016 0.00004 0.00063 -0.00037 -0.00062 -0.00047 -0.00062 0.00007 -0.00003 0.00025 0.00037 -0.00008 -0.00030 0.00032 -0.00004 0.00007 0.00011 -0.00017 -0.00035 -0.00002 0.00014 -0.00007 0.00028 0.00000 0.00015 0.00006 -0.00019 -0.00011 0.00014 -0.00004 -0.00009 -0.00002 0.00001 -0.00002 0.00023 -0.00012 -0.00017 -0.00011 0.00022 -0.00023 0.00020 0.00009 -0.00184 -0.00162 -0.00217 -0.00311 -0.00315 -0.00243 0.00960 0.00983 0.00954 0.00370 0.00371 0.00365 0.00171 0.00183 0.00178 -0.00059 -0.00029 -0.00045 -0.00039 -0.00010 -0.00026 -0.00074 -0.00045 -0.00061 0.00021 0.00031 0.00027 -0.00037 -0.00027 -0.00031 0.00024 0.00034 0.00030 -0.00014 -0.00004 -0.00003 -0.00039 -0.00029 -0.00028 -0.00029 -0.00019 -0.00018 -0.00107 -0.00145 -0.00136 -0.00117 -0.00156 -0.00147 -0.00112 -0.00150 -0.00141 3.57483 3.55664 3.55949 3.55036 3.28803 3.25007 3.21585 2.99362 2.81449 2.81337 1.87686 2.89285 2.89619 2.09729 2.89738 2.88129 2.09648 2.07655 2.07851 2.07574 2.07418 2.07924 2.08022 2.07902 2.07466 1.74333 1.87148 1.98473 1.70539 2.12214 1.99760 2.11107 2.11216 1.99335 1.96799 1.77912 1.91036 2.02001 1.86521 1.91969 1.94758 1.83823 1.89461 1.97986 1.87064 1.93226 1.94866 1.84760 1.84379 1.94131 1.92690 1.95220 1.90559 1.86456 1.85994 1.94911 1.93354 1.94717 1.96498 1.84733 1.84854 1.94510 1.92844 1.92569 1.93237 1.85486 1.85986 1.93726 1.94128 1.93488 -2.63953 1.87492 -0.35146 0.96371 2.86762 -1.23377 1.42465 -0.37142 -2.63969 1.17648 -2.92941 -0.89716 1.32401 -2.80369 -0.73367 0.98063 -1.07902 3.02620 -1.05829 -3.11794 0.98728 3.08039 1.02073 -1.15722 3.01936 -1.20579 0.97626 -1.12159 0.93644 3.11849 0.99390 3.05193 -1.04920 1.20591 -0.86679 -3.01440 -0.86701 -2.93971 1.19586 -3.00525 1.20524 -0.94238 1.23471 -2.99281 -0.82973 -2.91367 -0.85799 1.30508 -0.80992 1.24575 -2.87436 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000246 0.000042 0.009717 0.001825 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.529454e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 2 3 4 5 5 5 5 6 7 8 10 10 10 11 11 11 12 12 13 13 14 14 15 15 12 13 14 15 6 7 8 9 10 11 26 12 13 16 14 15 17 18 19 20 21 22 23 24 25 1.8917 1.882 1.8835 1.8787 1.7401 1.7199 1.7019 1.5841 1.4893 1.4886 0.9932 1.5309 1.5326 1.1099 1.5333 1.5247 1.1095 1.0989 1.0999 1.0984 1.0976 1.1003 1.1008 1.1002 1.0979 -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 = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 6 6 6 7 7 8 5 5 5 6 6 6 12 12 13 7 7 7 14 14 15 1 1 1 10 10 18 2 2 2 10 10 20 3 3 3 11 11 22 4 4 4 11 11 24 5 5 5 5 5 5 6 7 8 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 7 8 9 8 9 9 10 11 26 12 13 16 13 16 16 14 15 17 15 17 17 10 18 19 18 19 19 10 20 21 20 21 21 11 22 23 22 23 23 11 24 25 24 25 25 99.8948 107.2258 113.7409 97.7212 121.5871 114.4182 120.9766 121.053 114.237 112.7935 101.9319 109.4571 115.7236 106.8472 109.9948 111.6053 105.3046 108.5555 113.4335 107.1736 110.7205 111.67 105.8607 105.6331 111.2331 110.3868 111.8526 109.1739 106.8281 106.5775 111.6825 110.7758 111.5668 112.5901 105.8451 105.9127 111.4474 110.4782 110.3407 110.7266 106.2818 106.5494 111.0101 111.2152 110.8553 -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 = -0.0002|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 7 8 9 6 8 9 6 7 9 5 5 5 5 5 5 6 6 6 13 13 13 16 16 16 6 6 6 12 12 12 16 16 16 7 7 7 15 15 15 17 17 17 7 7 7 14 14 14 17 17 5 5 5 5 5 5 5 5 5 6 6 6 7 7 7 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 6 6 6 7 7 7 8 8 8 10 10 10 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 10 10 10 11 11 11 26 26 26 12 13 16 14 15 17 1 18 19 1 18 19 1 18 19 2 20 21 2 20 21 2 20 21 3 22 23 3 22 23 3 22 23 4 24 25 4 24 25 4 24 -151.1284 107.5176 -20.0129 55.3951 164.4825 -70.5507 81.0762 -21.8439 -151.7901 67.1949 -168.0555 -51.6126 75.7617 -160.7449 -42.1384 56.22 -61.8069 173.4145 -60.6127 -178.6395 56.5818 176.5362 58.5094 -66.2693 172.9846 -69.1046 55.9198 -64.2412 53.6695 178.694 56.9327 174.8435 -60.1321 69.1012 -49.6611 -172.7108 -49.6541 -168.4164 68.5338 -172.1719 69.0658 -53.984 70.8046 -171.3919 -47.4623 -166.8734 -49.07 74.8597 -46.3412 71.4623 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 0 0 0 308.847561 AuxInfo=1/0/N:12,13,14,15,10,11,1,2,3,4,8,9,6,7,5/E:(1,2,3,4)(5,6)(7,8,9,10)(13,14)/CRV:12.1,15.4/rA:26ClClClClP4OOOO1CCCCCCHHHHHHHHHHH/rB:;;;;s5;s5;s5;s5;s6;s7;s1s10;s2s10;s3s11;s4s11;s10;s11;s12;s12;s13;s13;s14;s14;s15;s15;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.188656 0.000000 5.760401 8.987783 0.000000 5.145047 7.230337 4.737151 0.000000 3.962493 5.285106 4.274913 4.419761 0.000000 2.979694 3.907535 5.291367 4.091134 1.654304 0.000000 4.357637 6.410019 3.155641 3.157551 1.637342 2.503033 0.000000 5.407680 5.765447 5.245584 4.908933 1.631201 2.595717 2.462281 0.000000 4.023717 5.571403 4.349566 5.641682 1.464929 2.614308 2.705498 2.649301 0.000000 2.722835 2.689895 6.368307 5.385052 2.662289 1.449368 3.849261 3.523084 2.994800 0.000000 3.712656 6.621707 2.714828 2.700529 2.655049 2.956457 1.455334 3.835480 3.391493 4.168034 0.000000 1.783617 3.260903 6.186434 5.934969 3.301116 2.449473 4.340863 4.571903 3.081111 1.528316 4.270438 0.000000 3.190017 1.781592 7.452641 5.465260 3.868946 2.309420 4.770550 4.444944 4.476761 1.532103 4.963213 2.558811 0.000000 3.984144 7.397008 1.779156 4.072840 3.299632 3.926718 2.444183 4.656183 3.391871 4.868605 1.529050 4.545558 5.906195 0.000000 4.926676 7.700818 2.965111 1.782407 3.857505 4.090151 2.314707 4.637167 4.786683 5.416217 1.528221 5.672497 5.956756 2.540980 0.000000 3.716009 2.828118 6.837695 6.189563 2.806785 2.115957 4.280337 3.307733 2.915606 1.120414 4.878912 2.181333 2.196199 5.490251 6.148167 0.000000 2.747642 5.747703 3.713708 2.731704 2.787661 2.445369 2.115331 4.086484 3.532556 3.491345 1.122942 3.530530 4.105696 2.194967 2.209413 4.379488 0.000000 2.377710 4.207560 5.656521 6.259317 3.071338 2.816773 4.179290 4.439277 2.385455 2.202327 4.182171 1.114814 3.531913 4.137555 5.685343 2.505603 3.687797 0.000000 2.374191 2.856964 7.231276 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-0.01721 -0.20210 0.00160 -0.11581 -0.35159 -0.00364 0.06737 0.14017 -0.00074 0.00207 -0.01375 -0.00771 0.00046 -0.00680 0.00649 0.00470 -0.00517 0.00395 -0.00510 0.01844 -0.03329 0.00518 0.01959 0.01911 -0.00984 0.01308 -0.00065 0.00280 -0.00321 0.01057 -0.00098 -0.02218 0.00567 -0.00712 0.01977 -0.00835 0.00090 0.00463 0.00297 -0.00206 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 P 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 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 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 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 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 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|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 0.74381 1.22406 0.97370 1.01198 1.08259 0.91930 1.79871 1.80189 1.78804 0.22755 0.22733 0.22837 0.87250 0.91288 0.73807 0.86957 0.93766 0.64410 0.74381 1.22406 0.97366 1.01220 1.08232 0.92141 1.78334 1.80200 1.80329 0.22868 0.22743 0.22739 0.67905 0.91316 0.92925 0.54163 0.94725 0.96424 0.74381 1.22406 0.97373 1.01197 1.08352 0.91920 1.78574 1.80256 1.80039 0.22852 0.22719 0.22755 0.70953 0.92227 0.89345 0.58340 0.95413 0.89293 0.74381 1.22406 0.97372 1.01195 1.08173 0.92197 1.79936 1.78634 1.80302 0.22761 0.22850 0.22745 0.88022 0.71658 0.92561 0.88529 0.60688 0.95847 0.74218 1.22741 0.95254 1.02781 1.04224 0.09402 1.83060 1.83530 1.83001 0.16504 0.16413 0.16525 0.57699 0.61576 0.57104 0.26525 0.15159 0.27881 1.13230 0.85944 0.92665 0.95790 1.01276 1.20681 1.23924 0.25758 0.46900 0.46824 1.13231 0.85942 0.93010 0.94946 1.14639 1.27065 1.04234 0.39475 0.50932 0.30038 1.13223 0.85961 0.92805 0.94471 1.24718 1.09194 1.14952 0.51474 0.36217 0.43812 1.13251 0.85914 0.95478 1.00398 1.18757 1.02601 1.19556 0.46477 0.30875 0.46612 1.17449 0.81409 0.74852 0.51649 0.70509 0.88885 0.94372 0.02161 0.02753 0.13984 1.17447 0.81402 0.74804 0.52043 0.94689 0.89947 0.69508 0.15587 -0.00421 -0.00449 1.17433 0.81413 0.72776 0.78470 0.94460 0.93098 0.77039 0.25540 0.16222 0.06767 1.17434 0.81407 0.72818 0.79488 0.72936 0.92005 0.98865 0.03875 0.15814 0.28654 1.17432 0.81413 0.72697 0.79520 0.78583 0.91507 0.94916 0.09928 0.14763 0.25056 1.17434 0.81408 0.72679 0.80190 0.89778 0.75493 0.98706 0.13346 0.06411 0.30399 0.50541 0.21925 0.49769 0.20090 0.49858 0.17217 0.50187 0.20588 0.50222 0.20927 0.50439 0.20165 0.50098 0.18924 0.50505 0.21645 0.50647 0.21635 0.49829 0.20231 0.45417 0.12259 -0.0727 0.8972 1.1724 1.4781 -129.9513 -129.0091 -127.4328 3.9257 2.8774 -9.7357 -1.1535 -0.2113 1.3649 3.9257 2.8774 -9.7357 82.3193 24.9330 -43.4510 -4.7436 -0.2380 -20.0516 35.2778 24.0559 -20.3700 -10.0663 -5308.7137 -1421.5865 -1311.9754 303.0377 -13.2980 122.8711 -95.2845 -28.6007 -83.0194 -1104.9114 -1034.2953 -443.1192 -21.1651 -34.5695 40.6634 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 308.847561 AuxInfo=1/0/N:12,13,14,15,10,11,1,2,3,4,8,9,6,7,5/E:(1,2,3,4)(5,6)(7,8,9,10)(13,14)/CRV:12.1,15.4/rA:26ClClClClP4OOOO1CCCCCCHHHHHHHHHHH/rB:;;;;s5;s5;s5;s5;s6;s7;s1s10;s2s10;s3s11;s4s11;s10;s11;s12;s12;s13;s13;s14;s14;s15;s15;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.229465 0.000000 5.751064 9.212840 0.000000 5.553838 7.531528 5.008230 0.000000 4.123156 5.567529 4.482697 4.525768 0.000000 3.188655 4.058265 5.549195 4.286210 1.740101 0.000000 4.484758 6.682500 3.330164 3.187348 1.719934 2.648530 0.000000 5.699114 6.280151 5.490787 4.959125 1.701881 2.770983 2.577035 0.000000 4.184346 5.855049 4.554355 5.904360 1.584081 2.785099 2.884728 2.763089 0.000000 2.839177 2.790200 6.576021 5.610305 2.813153 1.489342 4.017833 3.819223 3.184469 0.000000 3.829798 6.811358 2.849085 2.807438 2.795574 3.138156 1.488553 3.999218 3.647873 4.331336 0.000000 1.891725 3.294837 6.279648 6.232497 3.384384 2.515607 4.449957 4.771606 3.166729 1.530869 4.419250 0.000000 3.315627 1.881989 7.639336 5.683139 4.018853 2.347486 4.928850 4.777118 4.670723 1.532559 5.083042 2.594011 0.000000 3.890825 7.462713 1.883484 4.209248 3.437384 4.055652 2.499529 4.836995 3.630240 4.954966 1.533309 4.583463 5.930702 0.000000 5.048105 7.898769 3.166863 1.878667 4.017926 4.285620 2.395565 4.828711 5.051901 5.588335 1.524730 5.824750 6.091307 2.556427 0.000000 3.802015 2.937062 7.115496 6.398677 2.995017 2.133377 4.500867 3.656126 3.125397 1.109911 5.084533 2.135497 2.178051 5.648104 6.366720 0.000000 2.922909 5.897625 3.805143 2.883423 2.902640 2.608421 2.120801 4.246796 3.777956 3.632027 1.109468 3.704037 4.199466 2.141623 2.180082 4.538637 0.000000 2.433599 4.266564 5.703296 6.467476 3.059943 2.807966 4.205309 4.516970 2.377881 2.183934 4.283753 1.098874 3.537223 4.179390 5.783840 2.470966 3.812130 0.000000 2.431028 2.843290 7.292302 7.209692 4.407342 3.459196 5.545040 5.682033 4.058552 2.174064 5.490145 1.099926 2.837893 5.592351 6.873983 2.511637 4.722204 1.821305 0.000000 2.863084 2.438321 7.453754 5.238615 4.389838 2.673977 4.959626 5.328956 5.119541 2.190719 4.806050 2.837376 1.098444 5.666643 5.691261 3.102110 3.794943 3.845339 3.129690 0.000000 4.284587 2.434206 8.013939 5.550841 4.145325 2.544143 5.016288 4.518048 5.036622 2.178725 5.375275 3.531902 1.097609 6.418244 6.224388 2.524169 4.590686 4.351184 3.845065 1.815955 0.000000 3.548515 7.018549 2.426906 4.995597 3.059027 3.794432 2.701519 4.589039 2.816237 4.468290 2.189859 3.921318 5.637998 1.100305 3.503530 5.041809 2.553206 3.325699 4.893746 5.520333 6.208896 0.000000 3.769522 7.696881 2.428206 4.496878 4.363571 4.675536 3.448757 5.833859 4.516108 5.425085 2.178030 4.869757 6.250644 1.100803 2.887774 6.235439 2.438467 4.584205 5.783878 5.816807 6.837641 1.806788 0.000000 5.179223 8.379836 3.317103 2.428722 4.916059 5.045797 3.373103 5.874422 5.801696 6.217364 2.176699 6.263303 6.642795 2.745252 1.100169 7.086665 2.607294 6.257099 7.258778 6.094054 6.880484 3.806244 2.649755 0.000000 5.957026 8.711643 2.893624 2.431001 4.265535 4.883880 2.545756 4.810080 5.259589 6.264042 2.177545 6.553662 6.882225 2.946963 1.097891 6.919952 3.086994 6.381497 7.634812 6.595082 6.933803 3.859040 3.458644 1.809906 0.000000 6.132956 6.783002 5.510416 4.381915 2.295756 3.163173 2.517599 0.993160 3.583981 4.404925 3.941617 5.432438 5.153772 4.977453 4.464599 4.386585 4.272699 5.271371 6.381734 5.589049 4.770565 4.945447 5.955410 5.553145 4.350239 0.000000 0.4356279 0.1821791 0.1766360 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= 197 197 198 198 198 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 8778 NPrTT= 40813 LenC2= 7382 LenP2D= 21761. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 5.45D-03 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 198 198 198 199 199 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -2716.09663761573 -2716.02870233159 0.067935284136 -2716.33534454844 -0.306642216843 -2716.34297844157 -0.007633893136 -2716.50807862058 -0.165100179009 -2716.50891604354 -0.000837422959 -2716.50942209112 -0.000506047575 -2716.50949581507 -0.000073723958 -2716.50949808041 -0.000002265336 -2716.50938837623 0.000109704180 -2716.50938934462 -0.000000968393 -2716.50938918926 0.000000155358 -2716.50938951234 -0.000000323073 -2716.50938952033 -0.000000007991 -2716.50938952078 -0.000000000454 -2716.50938952098 -0.000000000199 -2716.50938952094 0.000000000036 -2716.50938952 17 2.709315500387e+03 -1.006881792127e+04 2.827804147062e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882001. IVT= 155978 IEndB= 155978 NGot= 939524096 MDV= 684473788 LenX= 684473788 LenY= 684428403 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.86166595e-02 3.53001374e-01 4.61251362e-01 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 17 17 17 17 15 8 8 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.015728194 0.004683393 0.035694965 -0.039269541 -0.003895632 0.000621795 0.037253784 -0.012822359 -0.014424889 -0.012363369 0.036913534 0.005198743 0.018217330 0.087795018 -0.003597847 -0.010754271 0.017660397 0.015779503 0.024038611 0.010343283 0.002545444 0.006355947 0.025244925 -0.039526299 -0.024071063 -0.131368674 -0.012316728 -0.013294786 0.006511048 0.002288861 0.009810627 0.001054684 0.014264812 -0.020158243 -0.025961630 -0.028430878 0.026373960 0.015087614 0.000567251 -0.034125859 -0.006400717 0.018222794 0.020891739 -0.022617423 0.001369459 0.000317731 0.000805982 0.007699735 0.009439705 -0.003321452 -0.003323217 -0.002476314 0.009852990 0.001437104 0.004053803 0.004357011 -0.001771353 -0.000114243 -0.005074149 -0.004906288 -0.001197033 -0.007146440 0.000068764 0.002429910 0.007462941 0.001401978 0.000328994 0.004088315 -0.003145253 -0.003743704 0.000267331 -0.001522382 -0.007380077 -0.003100081 0.007034885 -0.006291833 -0.010419909 -0.001230961 0.131368674 0.023387952 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2716.55633005713 -2716.55635319738 -0.000023140251 -2716.55634693534 0.000006262042 -2716.55635421317 -0.000007277828 -2716.55635433922 -0.000000126050 -2716.55635438667 -0.000000047454 -2716.55635438881 -0.000000002141 -2716.55635438892 -0.000000000106 -2716.55635438892 0.000000000000 -2716.55635439 9 2.707860361504e+03 -9.934250196591e+03 2.761512385524e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882001. IVT= 155978 IEndB= 155978 NGot= 939524096 MDV= 684473788 LenX= 684473788 LenY= 684428403 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= 22578 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V -100.715259 -100.711767 -100.704888 -100.702411 -76.556179 -18.831133 -18.830573 -18.826477 -18.783622 -10.016409 -10.011532 -9.981769 -9.980664 -9.979989 -9.978589 -9.193810 -9.190374 -9.183516 -9.181110 -7.019386 -7.016309 -7.009530 -7.007152 -7.006034 -7.005899 -7.002552 -7.002072 -6.995639 -6.995180 -6.993125 -6.992842 -6.524589 -4.740988 -4.740926 -4.740396 -1.023926 -0.973867 -0.969225 -0.917485 -0.811001 -0.803929 -0.785444 -0.780851 -0.720350 -0.711638 -0.647566 -0.637903 -0.616791 -0.568654 -0.556157 -0.521720 -0.506381 -0.473591 -0.460626 -0.455831 -0.450237 -0.421249 -0.412307 -0.407608 -0.404683 -0.387881 -0.384327 -0.381962 -0.371389 -0.364347 -0.357996 -0.348407 -0.338879 -0.320064 -0.301585 -0.296022 -0.285092 -0.281969 -0.280758 -0.276902 -0.275740 -0.273524 -0.269134 -0.267120 -0.266270 -0.261197 -0.098607 -0.056354 -0.047429 -0.046378 -0.041554 -0.021699 0.002776 0.026144 0.051995 0.059509 0.066716 0.085054 0.090486 0.101788 0.104848 0.111548 0.112974 0.138436 0.143146 0.148317 0.161736 0.166248 0.170164 0.181607 0.189856 0.240298 0.248884 0.255372 0.265717 0.270402 0.282432 0.291988 0.302502 0.308736 0.320724 0.322876 0.344952 0.353152 0.362896 0.364759 0.384417 0.388663 0.406172 0.421394 0.443687 0.477178 0.531556 0.554774 0.576300 0.587315 0.593718 0.608077 0.613865 0.635834 0.642444 0.671472 0.681662 0.687083 0.697720 0.702867 0.713363 0.720602 0.729153 0.739032 0.746301 0.758410 0.778560 0.806250 0.821788 0.824656 0.837305 0.855251 0.865181 0.888393 0.906891 0.912733 0.949845 0.981094 1.002065 1.018818 1.042014 1.068793 1.082341 1.090757 1.105647 1.121925 1.133375 1.168047 1.188387 1.211151 1.226657 1.275530 1.440405 1.481497 1.576014 1.727727 4.611123 4.636572 4.676724 5.878301 5.885521 5.888347 5.889990 5.890550 5.890874 5.896636 5.902286 5.913001 5.916912 5.922060 5.936250 6.184465 8.598367 8.637113 8.656409 8.709702 22.395535 22.407164 22.550515 22.554219 22.563243 22.576224 41.382789 41.413884 41.453534 41.518750 166.527430 217.465139 217.508739 217.529317 217.589856 137.017157 137.017141 137.017127 137.017114 106.133612 29.117569 29.117321 29.117294 29.118521 15.960496 15.959832 15.957062 15.956841 15.956803 15.956938 21.398495 21.398380 21.398363 21.398290 20.480155 20.479634 20.479494 20.479333 20.497438 20.497632 20.497391 20.498137 20.497420 20.498170 20.497539 20.497968 15.610412 14.677747 14.676264 14.675387 2.471111 2.627798 2.683619 2.847161 2.161741 2.164565 2.669791 2.594850 2.552118 2.504487 1.924717 2.014795 2.300644 1.835685 1.857183 1.718345 1.640678 1.148999 1.411134 1.387628 1.296862 1.609954 1.993098 1.351310 1.395470 1.616788 1.869813 1.985395 2.003133 2.005498 2.248538 2.081667 2.151777 2.286217 2.235057 2.268591 2.340926 2.336551 2.328083 2.354486 2.320842 2.314895 2.350427 2.366140 2.359981 2.387154 3.328867 2.534910 2.471242 2.623929 2.588092 2.626868 2.787638 2.320168 1.935241 2.086894 1.689492 1.413425 1.319998 1.377795 1.496812 1.476643 1.520292 1.510988 1.424176 1.426424 1.392121 1.316749 1.696118 1.623783 1.755151 1.538552 1.549645 1.638008 1.618235 1.602575 1.403003 1.852868 1.603059 1.770050 1.829814 1.741291 2.046432 2.335245 1.860947 1.542370 2.375019 2.148523 2.347740 2.312547 2.593145 2.381672 2.815344 2.980563 2.850971 3.078050 2.978473 3.086926 2.826152 2.645954 2.778843 2.995758 3.238544 3.090285 3.176068 3.129909 3.183619 3.094544 2.946963 3.080592 3.109663 2.992481 3.002756 3.073879 2.965758 2.847316 2.978784 3.006087 3.017120 3.028207 3.143118 2.836664 2.975280 3.363569 3.407530 3.513022 3.180075 2.745300 2.935587 2.787834 2.887344 2.932087 3.249732 2.974756 2.808649 2.951927 2.872245 2.921500 4.688171 4.865508 5.013704 5.340940 11.468732 11.494301 11.530330 16.531531 16.532505 16.527845 16.533929 16.541972 16.545198 16.548340 16.556813 16.538987 16.531435 16.559905 16.524451 25.340285 34.736374 34.757999 34.764657 34.786579 57.414073 57.412781 57.395853 57.396054 57.374296 57.374646 105.854370 105.850703 105.849866 105.843822 431.416730 561.654023 561.709418 561.734543 561.789320 2.707860361504D+03 PT2200.100S 2017-10-26T03:03:25.000+02:00 Mulliken charges: 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 Cl Cl Cl Cl P O O O O C C C C C C H H H H H H H H H H H -0.002129 -0.004194 0.016046 -0.002568 1.464033 -0.529925 -0.535113 -0.668260 -0.599177 0.019781 0.054431 -0.632180 -0.632974 -0.658152 -0.658432 0.275341 0.301403 0.329255 0.292246 0.288507 0.293960 0.309787 0.278508 0.277172 0.299398 0.423237 0.00000 -18.83113 -18.83057 -18.82648 -18.78362 -10.01641 -10.01153 -9.98177 -9.98066 -9.97999 -9.97859 -9.19381 -9.19037 -9.18352 -9.18111 -7.01939 -7.01631 -7.00953 -7.00715 -7.00603 -7.00590 -7.00255 -7.00207 -6.99564 -6.99518 -6.99312 -6.99284 -6.52459 -4.74099 -4.74093 -4.74040 -1.02393 -0.97387 -0.96922 -0.91748 -0.81100 -0.80393 -0.78544 -0.78085 -0.72035 -0.71164 -0.64757 -0.63790 -0.61679 -0.56865 -0.55616 -0.52172 -0.50638 -0.47359 -0.46063 -0.45583 -0.45024 -0.42125 -0.41231 -0.40761 -0.40468 -0.38788 -0.38433 -0.38196 -0.37139 -0.36435 -0.35800 -0.34841 -0.33888 -0.32006 -0.30158 -0.29602 -0.28509 -0.28197 -0.28076 -0.27690 -0.27574 -0.27352 -0.26913 -0.26712 -0.26627 -0.26120 -0.09861 -0.05635 -0.04743 -0.04638 -0.04155 -0.02170 0.00278 0.02614 0.05199 0.05951 0.06672 0.08505 0.09049 0.10179 0.10485 0.11155 0.11297 0.13844 0.14315 0.14832 0.16174 0.16625 0.17016 0.18161 0.18986 0.24030 0.24888 0.25537 0.26572 0.27040 0.28243 0.29199 0.30250 0.30874 0.32072 0.32288 0.34495 0.35315 0.36290 0.36476 0.38442 0.38866 0.40617 0.42139 0.44369 0.47718 0.53156 0.55477 0.57630 0.58732 0.59372 0.60808 0.61386 0.63583 0.64244 0.67147 0.68166 0.68708 0.69772 0.70287 0.71336 0.72060 0.72915 0.73903 0.74630 0.75841 0.77856 0.80625 0.82179 0.82466 0.83730 0.85525 0.86518 0.88839 0.90689 0.91273 0.94985 0.98109 1.00207 1.01882 1.04201 1.06879 1.08234 1.09076 1.10565 1.12193 1.13337 1.16805 1.18839 1.21115 1.22666 1.27553 1.44040 1.48150 1.57601 1.72773 4.61112 4.63657 4.67672 5.87830 5.88552 5.88835 5.88999 5.89055 5.89087 5.89664 5.90229 5.91300 5.91691 5.92206 5.93625 6.18446 8.59837 8.63711 8.65641 8.70970 22.39554 22.40716 22.55051 22.55422 22.56324 22.57622 41.38279 41.41388 41.45353 41.51875 166.52743 217.46514 217.50874 217.52932 217.58986 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 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-0.09768 -0.02934 -0.10415 0.15307 0.05600 0.10032 0.00534 -0.07144 0.03528 -0.03462 -0.25401 0.02102 0.08161 -0.13835 -0.00092 0.00217 -0.00539 0.01424 -0.00038 -0.00513 0.00668 0.00179 -0.00587 0.00477 -0.00010 0.01297 -0.04543 0.00327 0.01434 0.01045 -0.00960 0.00822 -0.00205 0.00315 0.00543 0.00589 -0.00158 -0.03832 0.00302 0.00721 0.00766 -0.01121 0.00062 0.00312 0.00163 -0.00195 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 P 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 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 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 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 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 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|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 0.74383 1.22404 0.97399 1.01223 1.08240 0.92757 1.79809 1.80231 1.78692 0.22798 0.22767 0.22896 0.86012 0.91374 0.71739 0.88780 0.97556 0.67395 0.74383 1.22403 0.97403 1.01229 1.08408 0.92812 1.78251 1.80177 1.80298 0.22927 0.22772 0.22767 0.66172 0.90696 0.92225 0.58442 0.96008 0.97489 0.74384 1.22403 0.97406 1.01222 1.08411 0.92729 1.78562 1.80097 1.80067 0.22901 0.22774 0.22783 0.70182 0.89698 0.89325 0.63305 0.95578 0.92236 0.74383 1.22404 0.97403 1.01216 1.08351 0.92683 1.80040 1.78374 1.80324 0.22785 0.22915 0.22769 0.88955 0.67793 0.92531 0.93011 0.60550 0.97812 0.74227 1.22729 0.95427 1.02668 1.05672 0.20327 1.82825 1.83179 1.82793 0.16576 0.16432 0.16592 0.53903 0.58695 0.53526 0.27471 0.16395 0.28161 1.13245 0.85934 0.93825 0.96343 0.99919 1.17874 1.21527 0.28970 0.47186 0.47965 1.13244 0.85935 0.93902 0.95929 1.10207 1.26935 1.02787 0.41638 0.51475 0.31699 1.13237 0.85947 0.94128 0.95372 1.22461 1.11756 1.09618 0.49278 0.38430 0.44572 1.13274 0.85901 0.96836 1.01461 1.17888 0.93462 1.19503 0.48842 0.33259 0.49146 1.17452 0.81410 0.75209 0.50913 0.70134 0.88510 0.93832 0.02273 0.03291 0.12291 1.17449 0.81406 0.75093 0.51091 0.95042 0.89728 0.68559 0.12879 -0.00412 0.00354 1.17444 0.81408 0.73362 0.78674 0.93265 0.92703 0.73694 0.24026 0.15148 0.08764 1.17444 0.81406 0.73321 0.79077 0.69350 0.91500 0.98417 0.06801 0.15142 0.26340 1.17443 0.81410 0.73177 0.79043 0.76062 0.89531 0.94298 0.12900 0.13211 0.22959 1.17442 0.81409 0.73046 0.79675 0.90463 0.71061 0.98570 0.14859 0.06685 0.27147 0.50814 0.22330 0.50318 0.21368 0.50277 0.16824 0.50419 0.20302 0.50540 0.20226 0.50792 0.19751 0.50517 0.18967 0.50706 0.21728 0.50725 0.22419 0.50381 0.19657 0.46301 0.12264 Mulliken charges: 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 Cl Cl Cl Cl P O O O O C C C C C C H H H H H H H H H H H -0.064557 -0.048663 -0.040632 -0.042993 1.424028 -0.527890 -0.537524 -0.648000 -0.595730 0.046862 0.088122 -0.584885 -0.587978 -0.600349 -0.603566 0.268559 0.283145 0.328992 0.292791 0.292333 0.294574 0.305162 0.275661 0.268560 0.299629 0.414348 0.00000 -9.13817294e-02 5.24730486e-01 5.30494463e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2323 1.3337 1.3484 1.9107 -130.3173 -132.0205 -127.8650 4.2297 5.1429 -9.0965 -0.2497 -1.9529 2.2026 4.2297 5.1429 -9.0965 76.5143 36.7867 -35.5834 -12.2130 5.0080 -27.2796 40.4280 32.2942 -19.3934 -8.1574 -5590.6711 -1603.0765 -1421.4821 286.9762 85.7017 103.9701 -68.6602 42.2913 -63.2984 -1189.8648 -1093.7569 -496.8561 -12.4560 -12.9836 40.0734 0 -2716.5563544 8.309E-9 6.47E-5 -0.1856223,-1.4519262,1.6375485,3.1447118,3.8236379,-6.7630027 C01 [X(C6H11Cl4O4P1)] -0.0913817 0.5247305 0.5304945 @ 0.000047716 0.000038504 0.000051980 -0.000076998 0.000002910 0.000009231 0.000051999 -0.000003072 -0.000026579 -0.000025842 0.000031483 -0.000004886 -0.000048265 -0.000244904 -0.000085195 0.000173985 -0.000035960 0.000074743 -0.000055270 0.000061957 -0.000159954 -0.000084413 0.000005340 0.000013624 0.000046488 0.000233264 0.000056901 -0.000152148 -0.000124980 0.000024379 -0.000025040 -0.000048895 0.000107877 -0.000035723 -0.000007137 -0.000117109 0.000061600 0.000044435 -0.000024922 -0.000057101 0.000053054 -0.000000541 0.000064859 0.000009737 -0.000015834 0.000037718 0.000034536 0.000033920 0.000043226 0.000001810 -0.000014756 -0.000001796 0.000014718 0.000029284 0.000019506 0.000003900 0.000009627 0.000011853 -0.000008842 -0.000013673 -0.000019703 0.000000921 0.000008674 -0.000001813 0.000015064 0.000017635 -0.000003768 -0.000014213 -0.000001402 -0.000021310 -0.000003053 -0.000002564 -0.000015472 -0.000020884 0.000017282 0.000065711 -0.000039691 0.000012258 308.847561 AuxInfo=1/0/N:12,13,14,15,10,11,1,2,3,4,8,9,6,7,5/E:(1,2,3,4)(5,6)(7,8,9,10)(13,14)/CRV:12.1,15.4/rA:26ClClClClP4OOOO1CCCCCCHHHHHHHHHHH/rB:;;;;s5;s5;s5;s5;s6;s7;s1s10;s2s10;s3s11;s4s11;s10;s11;s12;s12;s13;s13;s14;s14;s15;s15;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000188119 EM64L-G09RevD.01 26-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C6H11Cl4O4P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 308.847561 0 1 AuxInfo=1/0/N:12,13,14,15,10,11,1,2,3,4,8,9,6,7,5/E:(1,2,3,4)(5,6)(7,8,9,10)(13,14)/CRV:12.1,15.4/rA:26ClClClClP4OOOO1CCCCCCHHHHHHHHHHH/rB:;;;;s5;s5;s5;s5;s6;s7;s1s10;s2s10;s3s11;s4s11;s10;s11;s12;s12;s13;s13;s14;s14;s15;s15;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4586.inp" -scrdir="/scratch/" chk=000188119-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 000188119 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 35 35 35 35 31 16 16 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 1 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 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 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| 0.000757 0.000143 0.104776 0.031300 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.082237e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1748.3210599722 212 464 212 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 26 26 26 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 308.847561 AuxInfo=1/0/N:12,13,14,15,10,11,1,2,3,4,8,9,6,7,5/E:(1,2,3,4)(5,6)(7,8,9,10)(13,14)/CRV:12.1,15.4/rA:26ClClClClP4OOOO1CCCCCCHHHHHHHHHHH/rB:;;;;s5;s5;s5;s5;s6;s7;s1s10;s2s10;s3s11;s4s11;s10;s11;s12;s12;s13;s13;s14;s14;s15;s15;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.229464 0.000000 5.751064 9.212840 0.000000 5.553838 7.531528 5.008230 0.000000 4.123155 5.567528 4.482698 4.525768 0.000000 3.188656 4.058264 5.549195 4.286210 1.740100 0.000000 4.484759 6.682500 3.330164 3.187348 1.719934 2.648530 0.000000 5.699114 6.280151 5.490787 4.959126 1.701881 2.770983 2.577035 0.000000 4.184346 5.855048 4.554355 5.904360 1.584082 2.785099 2.884729 2.763089 0.000000 2.839177 2.790200 6.576021 5.610304 2.813152 1.489341 4.017833 3.819223 3.184469 0.000000 3.829798 6.811358 2.849086 2.807437 2.795574 3.138157 1.488553 3.999218 3.647874 4.331336 0.000000 1.891725 3.294837 6.279648 6.232498 3.384384 2.515608 4.449958 4.771607 3.166729 1.530870 4.419250 0.000000 3.315627 1.881990 7.639335 5.683138 4.018852 2.347485 4.928850 4.777118 4.670723 1.532559 5.083042 2.594012 0.000000 3.890826 7.462713 1.883484 4.209248 3.437384 4.055652 2.499529 4.836995 3.630241 4.954966 1.533309 4.583463 5.930702 0.000000 5.048105 7.898768 3.166863 1.878667 4.017925 4.285620 2.395565 4.828711 5.051901 5.588334 1.524729 5.824750 6.091306 2.556427 0.000000 3.802015 2.937061 7.115496 6.398677 2.995016 2.133377 4.500867 3.656126 3.125397 1.109911 5.084533 2.135497 2.178050 5.648104 6.366719 0.000000 2.922910 5.897625 3.805144 2.883422 2.902640 2.608422 2.120801 4.246796 3.777957 3.632027 1.109468 3.704037 4.199465 2.141624 2.180082 4.538637 0.000000 2.433599 4.266564 5.703296 6.467476 3.059942 2.807966 4.205309 4.516970 2.377880 2.183934 4.283753 1.098874 3.537223 4.179390 5.783839 2.470966 3.812129 0.000000 2.431027 2.843289 7.292302 7.209692 4.407341 3.459195 5.545040 5.682033 4.058552 2.174064 5.490145 1.099926 2.837893 5.592352 6.873982 2.511637 4.722204 1.821305 0.000000 2.863084 2.438321 7.453754 5.238615 4.389837 2.673977 4.959626 5.328956 5.119541 2.190718 4.806050 2.837377 1.098443 5.666643 5.691261 3.102110 3.794942 3.845339 3.129690 0.000000 4.284587 2.434206 8.013939 5.550841 4.145324 2.544143 5.016288 4.518048 5.036622 2.178725 5.375275 3.531903 1.097609 6.418244 6.224387 2.524169 4.590685 4.351183 3.845065 1.815955 0.000000 3.548516 7.018549 2.426906 4.995596 3.059028 3.794433 2.701520 4.589039 2.816237 4.468290 2.189859 3.921318 5.637998 1.100305 3.503530 5.041809 2.553206 3.325700 4.893746 5.520333 6.208896 0.000000 3.769522 7.696881 2.428206 4.496878 4.363572 4.675537 3.448758 5.833859 4.516108 5.425085 2.178030 4.869757 6.250644 1.100803 2.887774 6.235439 2.438468 4.584205 5.783878 5.816807 6.837641 1.806788 0.000000 5.179224 8.379837 3.317103 2.428722 4.916059 5.045797 3.373103 5.874423 5.801697 6.217364 2.176699 6.263303 6.642795 2.745252 1.100169 7.086666 2.607294 6.257099 7.258778 6.094054 6.880484 3.806244 2.649755 0.000000 5.957027 8.711643 2.893624 2.431001 4.265535 4.883880 2.545756 4.810080 5.259590 6.264042 2.177546 6.553662 6.882224 2.946964 1.097891 6.919952 3.086994 6.381497 7.634812 6.595082 6.933803 3.859040 3.458644 1.809905 0.000000 6.132956 6.783001 5.510417 4.381915 2.295756 3.163173 2.517599 0.993160 3.583982 4.404924 3.941618 5.432439 5.153772 4.977454 4.464599 4.386585 4.272699 5.271371 6.381734 5.589048 4.770565 4.945448 5.955411 5.553146 4.350239 0.000000 C6H11Cl4O4P C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 308.847561 AuxInfo=1/0/N:12,13,14,15,10,11,1,2,3,4,8,9,6,7,5/E:(1,2,3,4)(5,6)(7,8,9,10)(13,14)/CRV:12.1,15.4/rA:26ClClClClP4OOOO1CCCCCCHHHHHHHHHHH/rB:;;;;s5;s5;s5;s5;s6;s7;s1s10;s2s10;s3s11;s4s11;s10;s11;s12;s12;s13;s13;s14;s14;s15;s15;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4356279 0.1821791 0.1766360 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= 8778 NPrTT= 40813 LenC2= 7382 LenP2D= 21761. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 5.45D-03 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 198 198 198 198 198 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -2716.12451114565 -2715.82926694888 0.295244196774 -2716.16222845456 -0.332961505682 -2715.61261274299 0.549615711568 -2716.54080319133 -0.928190448340 -2716.55307292966 -0.012269738328 -2716.55606701774 -0.002994088086 -2716.55626043447 -0.000193416730 -2716.55628087756 -0.000020443087 -2716.55628341764 -0.000002540080 -2716.55628795786 -0.000004540216 -2716.55628807501 -0.000000117157 -2716.55628806363 0.000000011380 -2716.55628846152 -0.000000397882 -2716.55628846759 -0.000000006069 -2716.55628846872 -0.000000001134 -2716.55628846884 -0.000000000118 -2716.55628846890 -0.000000000064 -2716.55628847 18 2.707860584371e+03 -9.934250272185e+03 2.761512339373e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=259882345. IVT= 156322 IEndB= 156322 NGot= 939524096 MDV= 684473444 LenX= 684473444 LenY= 684428059 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= 22578 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 939523620 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=259734022. 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 1.31D-14 1.23D-09 XBig12= 1.81D+02 3.95D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 1.31D-14 1.23D-09 XBig12= 8.58D+01 2.60D+00. 78 vectors produced by pass 2 Test12= 1.31D-14 1.23D-09 XBig12= 2.90D-01 8.34D-02. 78 vectors produced by pass 3 Test12= 1.31D-14 1.23D-09 XBig12= 2.37D-04 1.46D-03. 64 vectors produced by pass 4 Test12= 1.31D-14 1.23D-09 XBig12= 5.86D-08 1.89D-05. 9 vectors produced by pass 5 Test12= 1.31D-14 1.23D-09 XBig12= 3.36D-12 1.63D-07. 3 vectors produced by pass 6 Test12= 1.31D-14 1.23D-09 XBig12= 7.51D-16 2.80D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 388 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 135.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 165.099 3.144 124.516 -0.075 1.050 117.849 252.383 0.672 229.383 -2.615 -2.541 199.944 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1448.300S 2017-10-26T03:09:44.000+02:00 -100.71523 -100.71176 -100.70489 -100.70242 -76.55619 -18.83111 -18.83059 -18.82648 -18.78362 -10.01641 -10.01155 -9.98178 -9.98067 -9.97998 -9.97860 -9.19378 -9.19037 -9.18352 -9.18112 -7.01936 -7.01630 -7.00953 -7.00716 -7.00600 -7.00587 -7.00255 -7.00206 -6.99564 -6.99518 -6.99314 -6.99285 -6.52460 -4.74100 -4.74093 -4.74041 -1.02393 -0.97386 -0.96923 -0.91748 -0.81100 -0.80394 -0.78543 -0.78086 -0.72035 -0.71164 -0.64756 -0.63791 -0.61679 -0.56866 -0.55616 -0.52172 -0.50638 -0.47359 -0.46063 -0.45584 -0.45025 -0.42125 -0.41231 -0.40761 -0.40469 -0.38788 -0.38432 -0.38196 -0.37139 -0.36435 -0.35799 -0.34840 -0.33889 -0.32006 -0.30159 -0.29601 -0.28508 -0.28196 -0.28076 -0.27689 -0.27574 -0.27352 -0.26914 -0.26712 -0.26628 -0.26120 -0.09860 -0.05635 -0.04743 -0.04638 -0.04156 -0.02168 0.00280 0.02615 0.05201 0.05950 0.06670 0.08506 0.09048 0.10179 0.10484 0.11154 0.11297 0.13842 0.14314 0.14831 0.16172 0.16625 0.17016 0.18161 0.18985 0.24030 0.24887 0.25538 0.26572 0.27040 0.28243 0.29201 0.30248 0.30873 0.32071 0.32285 0.34492 0.35314 0.36294 0.36480 0.38441 0.38867 0.40611 0.42135 0.44372 0.47715 0.53156 0.55476 0.57632 0.58731 0.59373 0.60807 0.61388 0.63584 0.64244 0.67147 0.68166 0.68709 0.69772 0.70285 0.71337 0.72059 0.72914 0.73903 0.74630 0.75843 0.77859 0.80625 0.82180 0.82465 0.83730 0.85525 0.86519 0.88841 0.90691 0.91273 0.94985 0.98110 1.00205 1.01881 1.04202 1.06878 1.08235 1.09077 1.10565 1.12191 1.13337 1.16805 1.18838 1.21116 1.22665 1.27556 1.44039 1.48149 1.57604 1.72775 4.61111 4.63656 4.67672 5.87832 5.88552 5.88835 5.89000 5.89055 5.89086 5.89664 5.90229 5.91299 5.91692 5.92206 5.93627 6.18446 8.59836 8.63712 8.65642 8.70969 22.39553 22.40716 22.55051 22.55422 22.56324 22.57622 41.38278 41.41389 41.45353 41.51875 166.52742 217.46514 217.50875 217.52934 217.58985 1-A. Mulliken charges: 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 Cl Cl Cl Cl P O O O O C C C C C C H H H H H H H H H H H -0.064598 -0.048668 -0.040650 -0.043038 1.424423 -0.527999 -0.537611 -0.648037 -0.595803 0.046763 0.088196 -0.585024 -0.587958 -0.600355 -0.603535 0.268643 0.283121 0.329059 0.292819 0.292322 0.294581 0.305157 0.275663 0.268551 0.299627 0.414351 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 P O O O O C C C C C C -0.064598 -0.048668 -0.040650 -0.043038 1.424423 -0.527999 -0.537611 -0.233686 -0.595803 0.315406 0.371317 0.036854 -0.001054 -0.019536 -0.035357 0.00000 1.38386763e-01 5.93088958e-01 -4.40696754e-01 1.65099499e+02 3.14366468e+00 1.24515662e+02 -7.48404361e-02 1.05018797e+00 1.17848803e+02 -9.6942 -4.7878 -0.0025 -0.0018 -0.0013 6.7080 17.6538 20.4673 32.4795 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 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|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 17.1170 20.3105 32.4226 41.5864 60.0813 61.9107 72.6930 107.2445 113.8493 127.3376 146.5520 175.4779 199.6391 211.3646 218.8053 238.0570 239.0395 287.6266 307.5790 322.5226 352.2213 388.3805 440.7559 469.6126 521.3880 537.2554 598.6164 627.8480 654.6214 675.1553 729.5029 742.4499 760.5144 833.0531 866.5942 875.4135 893.0163 940.9962 944.6004 976.6894 1005.7436 1014.5679 1078.4190 1097.9547 1110.7837 1126.6250 1176.6445 1198.8716 1207.3895 1238.5355 1259.4756 1282.2327 1292.9703 1311.5410 1323.3211 1344.3941 1348.8199 1430.0652 1435.0209 1441.6413 1447.6494 2997.1751 2997.7256 3056.1557 3067.7427 3072.7714 3082.2473 3137.7757 3155.4683 3162.8435 3172.7738 3566.9209 14.3784 14.6938 12.9092 13.2133 9.6620 15.8819 9.2281 3.9410 8.7407 7.1150 6.1939 3.4301 5.1174 3.4382 4.3067 3.5317 10.1575 3.2036 2.0131 5.4226 3.3944 7.2393 4.1200 4.1081 5.0887 6.0957 7.9263 6.8024 4.9069 5.5086 5.7711 4.8159 7.3398 3.0893 2.7426 2.2507 2.2873 2.0176 2.0064 1.7900 1.8894 2.6751 1.5358 2.6987 1.9748 1.0832 1.1723 1.4064 1.3223 1.2469 1.1553 1.2199 1.3504 1.2266 1.2169 1.4077 1.4696 1.0916 1.0845 1.0991 1.0930 1.0841 1.0843 1.0580 1.0573 1.0579 1.0564 1.1103 1.1109 1.1089 1.1121 1.0659 0.0025 0.0036 0.0080 0.0135 0.0205 0.0359 0.0287 0.0267 0.0668 0.0680 0.0784 0.0622 0.1202 0.0905 0.1215 0.1179 0.3420 0.1562 0.1122 0.3323 0.2481 0.6434 0.4716 0.5338 0.8150 1.0367 1.6735 1.5799 1.2389 1.4794 1.8095 1.5641 2.5012 1.2632 1.2135 1.0163 1.0747 1.0526 1.0548 1.0061 1.1260 1.6224 1.0524 1.9168 1.4356 0.8101 0.9562 1.1909 1.1357 1.1269 1.0798 1.1817 1.3301 1.2431 1.2556 1.4991 1.5753 1.3153 1.3158 1.3459 1.3495 5.7379 5.7410 5.8224 5.8625 5.8852 5.9131 6.4409 6.5168 6.5360 6.5957 7.9905 0.7125 0.3805 0.9911 2.4081 2.6744 2.2813 1.3890 6.7250 10.0561 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