Gaussian 09 GINC-KIMIK2133 CBGUSER 000032606 EM64L-G09RevD.01 30-Apr-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 205.9427609999999 0 1 AuxInfo=1/0/N:11,8,7,9,10,6,1,2,5,4,3/E:(4,5)(7,8)/CRV:9.1,11.4/rA:24ClClP4OO1CCCCCCHHHHHHHHHHHHH/rB:;;s3;s3;s4;s6;s6;s1s3;s2s3;s7;s6;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17742.inp" -scrdir="/scratch/" chk=000032606.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 000032606 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 35 35 31 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 30.9737634 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 1.0078250 1.0078250 3 3 1 0 0 0 0 0 0 0 0 1 1 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 (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 1 2 3 3 3 3 4 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 9 10 4 5 9 10 6 7 8 12 11 13 14 15 16 17 18 19 20 21 22 23 24 1.7702 1.7693 1.6143 1.5034 1.7794 1.7791 1.4248 1.5302 1.5228 1.0951 1.5231 1.097 1.0961 1.0951 1.0937 1.0951 1.0925 1.093 1.0932 1.0923 1.0945 1.0947 1.0947 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 5 5 9 3 4 4 4 7 7 8 6 6 6 11 11 13 6 6 6 15 15 16 1 1 1 3 3 18 2 2 2 3 3 20 7 7 7 22 22 23 3 3 3 3 3 3 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 5 9 10 9 10 10 6 7 8 12 8 12 12 11 13 14 13 14 14 15 16 17 16 17 17 3 18 19 18 19 19 3 20 21 20 21 21 22 23 24 23 24 24 112.2122 104.8837 105.6893 113.1559 113.0988 107.1631 121.6842 109.1215 108.8466 109.0719 111.2257 108.787 109.7568 112.2577 109.7334 109.9646 107.9971 109.228 107.5273 111.5363 111.1426 110.9619 107.9516 108.5612 106.4939 109.0517 107.8235 108.0231 111.7301 111.2176 108.8671 109.0797 108.5124 107.3276 111.3825 111.7743 108.6309 111.4663 110.9275 110.0979 108.3729 107.7984 108.0563 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 9 10 4 4 4 5 5 5 10 10 10 4 4 4 5 5 5 9 9 9 3 3 3 4 4 4 8 8 8 12 12 12 4 4 4 7 7 7 12 12 12 6 6 6 13 13 13 14 14 14 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 4 4 4 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 6 6 6 1 18 19 1 18 19 1 18 19 2 20 21 2 20 21 2 20 21 7 8 12 11 13 14 11 13 14 11 13 14 15 16 17 15 16 17 15 16 17 22 23 24 22 23 24 22 23 24 63.2305 -60.0013 -173.0682 -173.2419 67.6649 -54.2161 64.1355 -54.9578 -176.8388 -61.2216 179.6851 57.8041 -69.0635 50.6873 172.4126 54.0769 173.8278 -64.4469 179.4684 -60.7808 60.9445 178.4535 -59.9972 59.7341 -58.2803 61.8178 179.8986 -178.3753 -58.2773 59.8035 60.6168 -179.2852 -61.2044 -45.7537 74.7688 -166.9284 74.504 -164.9734 -46.6706 -165.0586 -44.5361 73.7667 62.5364 -58.3269 -177.8837 -58.5649 -179.4282 61.015 -175.2233 63.9134 -55.6434 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 127 144 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 24 24 24 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= 5460 NPrTT= 25467 LenC2= 5003 LenP2D= 15722. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 4.46D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Using GEDIIS/GDIIS optimizer. local minimum Step number 27 out of a maximum of 127 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00195 0.00273 0.00340 0.00466 0.00612 0.01157 0.01699 0.03530 0.04137 0.04698 0.04864 0.05233 0.05623 0.05673 0.05747 0.05872 0.06131 0.06399 0.06613 0.06768 0.07776 0.08414 0.08906 0.09119 0.12402 0.12678 0.15079 0.15496 0.15986 0.16006 0.16029 0.16129 0.16179 0.16318 0.16495 0.16682 0.18531 0.19705 0.20713 0.20958 0.22767 0.23386 0.24351 0.25321 0.27940 0.28361 0.28822 0.30114 0.31867 0.32976 0.33959 0.34118 0.34154 0.34258 0.34309 0.34368 0.34382 0.34420 0.34459 0.34548 0.34564 0.35070 0.36881 0.42019 0.44227 0.72741 RFO step: Lambda=-8.35891436D-08. 1 2 0.00090755 0.00000046 0.00000042 0.00000008 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 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 3.54154 3.52388 3.29730 3.02072 3.57197 3.58011 2.85273 2.91069 2.89523 2.09599 2.91479 2.09318 2.09560 2.08696 2.08389 2.08986 2.07642 2.07534 2.07654 2.07538 2.08817 2.08805 2.08808 2.03390 1.68043 1.81627 2.04177 2.00906 1.84060 2.09082 1.89586 1.85796 1.87947 1.97865 1.91150 1.93674 1.99273 1.89798 1.86631 1.92522 1.91377 1.86259 1.92723 1.93444 1.91861 1.89701 1.89119 1.89445 1.95005 1.87622 1.88393 1.89427 1.90801 1.95189 1.92390 1.87877 1.87473 1.91859 1.91672 1.95036 1.93652 1.94404 1.93424 1.87873 1.87620 1.89163 -0.30639 -2.47787 1.92562 -2.62252 1.59488 -0.53834 1.49502 -0.57076 -2.70398 -0.76366 -2.82944 1.32052 -1.13790 0.93041 3.08307 1.10931 -3.10556 -0.95289 -2.89611 -0.82779 1.32487 1.91898 -2.22776 -0.14970 -1.06953 1.08850 3.09369 -3.13099 -0.97296 1.03224 0.97883 3.13686 -1.14113 -1.05595 1.04722 3.14154 1.02735 3.13052 -1.05835 -3.09620 -0.99303 1.10128 1.19141 -0.90128 -3.00875 -0.95187 -3.04456 1.13115 -2.99824 1.19226 -0.91521 0.00002 0.00000 0.00003 0.00005 0.00001 0.00001 0.00003 0.00002 -0.00001 0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00002 0.00000 -0.00002 0.00002 0.00003 0.00001 0.00001 -0.00005 0.00009 0.00003 -0.00003 0.00000 -0.00002 0.00000 0.00002 0.00003 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00002 0.00001 0.00000 -0.00002 -0.00001 0.00000 -0.00003 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00004 -0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00002 -0.00002 -0.00001 -0.00002 -0.00001 0.00000 -0.00002 0.00001 0.00002 0.00000 0.00001 0.00001 0.00001 0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00003 0.00001 0.00001 -0.00002 -0.00002 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 -0.00001 -0.00008 0.00001 0.00001 -0.00006 -0.00001 0.00000 0.00000 -0.00002 0.00002 0.00001 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00011 -0.00009 0.00016 -0.00014 0.00003 -0.00007 0.00012 -0.00002 0.00005 -0.00007 -0.00006 0.00001 0.00009 0.00001 0.00000 0.00001 -0.00006 0.00005 -0.00001 -0.00006 0.00003 0.00003 -0.00005 -0.00002 0.00007 -0.00004 -0.00002 0.00002 -0.00005 0.00002 0.00007 0.00005 0.00001 -0.00008 -0.00006 0.00003 0.00006 0.00001 -0.00002 -0.00001 0.00012 -0.00001 -0.00008 -0.00077 -0.00059 -0.00052 0.00015 0.00023 0.00016 0.00014 0.00023 0.00015 0.00027 0.00036 0.00028 -0.00039 -0.00038 -0.00033 -0.00009 -0.00009 -0.00003 -0.00032 -0.00032 -0.00026 0.00026 0.00021 0.00030 0.00052 0.00046 0.00045 0.00051 0.00044 0.00043 0.00043 0.00036 0.00036 0.00040 0.00032 0.00044 0.00037 0.00030 0.00042 0.00041 0.00033 0.00045 0.00018 0.00003 0.00016 0.00022 0.00007 0.00020 0.00024 0.00009 0.00022 0.00009 0.00006 0.00002 0.00005 0.00004 0.00004 0.00006 0.00008 -0.00002 0.00001 0.00001 0.00001 -0.00003 0.00002 -0.00002 0.00000 0.00000 -0.00002 0.00002 -0.00002 -0.00002 -0.00004 0.00001 -0.00011 0.00022 0.00023 -0.00019 0.00008 -0.00020 0.00023 0.00008 -0.00020 0.00006 -0.00005 -0.00002 0.00013 0.00002 0.00001 0.00002 0.00003 -0.00009 0.00001 0.00000 0.00009 0.00005 -0.00016 -0.00003 0.00005 -0.00014 -0.00003 -0.00008 -0.00004 0.00020 0.00009 0.00020 -0.00005 -0.00008 0.00005 -0.00018 0.00006 -0.00004 0.00003 0.00004 -0.00006 0.00002 0.00001 0.00004 0.00016 0.00027 -0.00067 -0.00052 -0.00074 -0.00061 -0.00046 -0.00067 -0.00040 -0.00025 -0.00046 0.00101 0.00111 0.00110 0.00112 0.00122 0.00121 0.00076 0.00086 0.00085 -0.00016 -0.00029 -0.00021 -0.00093 -0.00087 -0.00084 -0.00071 -0.00065 -0.00062 -0.00082 -0.00076 -0.00074 0.00092 0.00077 0.00092 0.00086 0.00072 0.00086 0.00089 0.00075 0.00090 -0.00146 -0.00138 -0.00144 -0.00151 -0.00142 -0.00149 -0.00149 -0.00140 -0.00147 0.00009 0.00008 0.00000 0.00005 -0.00004 0.00005 0.00006 0.00002 -0.00003 0.00001 0.00001 -0.00002 -0.00001 0.00003 -0.00003 -0.00003 -0.00002 -0.00003 0.00000 -0.00002 -0.00003 -0.00002 0.00000 0.00001 0.00013 0.00039 -0.00033 0.00011 -0.00028 0.00035 0.00006 -0.00014 -0.00001 -0.00011 -0.00002 0.00022 0.00003 0.00001 0.00003 -0.00003 -0.00004 0.00000 -0.00006 0.00012 0.00008 -0.00021 -0.00005 0.00011 -0.00018 -0.00006 -0.00007 -0.00009 0.00023 0.00017 0.00024 -0.00004 -0.00016 -0.00001 -0.00015 0.00013 -0.00003 0.00000 0.00002 0.00006 0.00001 -0.00007 -0.00073 -0.00043 -0.00025 -0.00053 -0.00029 -0.00058 -0.00047 -0.00023 -0.00052 -0.00012 0.00011 -0.00018 0.00063 0.00073 0.00077 0.00103 0.00113 0.00118 0.00044 0.00054 0.00059 0.00010 -0.00008 0.00009 -0.00040 -0.00041 -0.00039 -0.00020 -0.00021 -0.00019 -0.00039 -0.00040 -0.00038 0.00132 0.00109 0.00136 0.00124 0.00101 0.00128 0.00130 0.00108 0.00135 -0.00128 -0.00135 -0.00128 -0.00129 -0.00135 -0.00128 -0.00125 -0.00131 -0.00124 3.54163 3.52397 3.29729 3.02076 3.57193 3.58016 2.85280 2.91071 2.89520 2.09600 2.91480 2.09316 2.09559 2.08699 2.08386 2.08983 2.07640 2.07531 2.07654 2.07535 2.08814 2.08803 2.08808 2.03390 1.68056 1.81666 2.04144 2.00917 1.84032 2.09118 1.89592 1.85781 1.87946 1.97854 1.91148 1.93696 1.99275 1.89798 1.86634 1.92519 1.91373 1.86259 1.92717 1.93456 1.91868 1.89680 1.89114 1.89456 1.94987 1.87617 1.88386 1.89418 1.90824 1.95206 1.92414 1.87873 1.87457 1.91858 1.91657 1.95048 1.93649 1.94405 1.93426 1.87880 1.87620 1.89156 -0.30713 -2.47829 1.92536 -2.62305 1.59459 -0.53892 1.49455 -0.57099 -2.70450 -0.76378 -2.82933 1.32035 -1.13728 0.93113 3.08385 1.11034 -3.10443 -0.95172 -2.89567 -0.82726 1.32546 1.91908 -2.22784 -0.14961 -1.06994 1.08809 3.09330 -3.13119 -0.97316 1.03205 0.97844 3.13646 -1.14151 -1.05463 1.04831 -3.14029 1.02859 3.13154 -1.05707 -3.09490 -0.99195 1.10263 1.19013 -0.90262 -3.01003 -0.95316 -3.04591 1.12987 -2.99949 1.19095 -0.91646 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000086 0.000017 0.003948 0.000908 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.764365e-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 1 2 3 3 3 3 4 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 9 10 4 5 9 10 6 7 8 12 11 13 14 15 16 17 18 19 20 21 22 23 24 1.8741 1.8648 1.7449 1.5985 1.8902 1.8945 1.5096 1.5403 1.5321 1.1091 1.5424 1.1077 1.1089 1.1044 1.1027 1.1059 1.0988 1.0982 1.0989 1.0982 1.105 1.1049 1.105 -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 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 4 4 4 5 5 9 3 4 4 4 7 7 8 6 6 6 11 11 13 6 6 6 15 15 16 1 1 1 3 3 18 2 2 2 3 3 20 7 7 7 22 22 23 3 3 3 3 3 3 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 5 9 10 9 10 10 6 7 8 12 8 12 12 11 13 14 13 14 14 15 16 17 16 17 17 3 18 19 18 19 19 3 20 21 20 21 21 22 23 24 23 24 24 116.5337 96.2815 104.0646 116.9851 115.1104 105.4586 119.7953 108.6246 106.4531 107.686 113.3683 109.5208 110.967 114.1747 108.746 106.9314 110.307 109.651 106.7185 110.4222 110.8355 109.928 108.6907 108.3569 108.5438 111.7297 107.4996 107.9413 108.5336 109.3211 111.8352 110.2313 107.6456 107.4141 109.927 109.8202 111.7472 110.9544 111.3854 110.8236 107.6434 107.4982 108.3825 -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 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 5 9 10 4 4 4 5 5 5 10 10 10 4 4 4 5 5 5 9 9 9 3 3 3 4 4 4 8 8 8 12 12 12 4 4 4 7 7 7 12 12 12 6 6 6 13 13 13 14 14 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 4 4 4 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 6 6 6 1 18 19 1 18 19 1 18 19 2 20 21 2 20 21 2 20 21 7 8 12 11 13 14 11 13 14 11 13 14 15 16 17 15 16 17 15 16 17 22 23 24 22 23 24 22 23 -17.5549 -141.9713 110.3298 -150.2596 91.3798 -30.8446 85.6583 -32.7024 -154.9268 -43.7545 -162.1151 75.6605 -65.1971 53.3084 176.6471 63.559 -177.9354 -54.5968 -165.9346 -47.4291 75.9096 109.9497 -127.6413 -8.5773 -61.2798 62.3664 177.2556 -179.3925 -55.7462 59.1429 56.0828 179.7291 -65.3818 -60.5014 60.0013 -180.0033 58.863 179.3657 -60.6389 -177.3992 -56.8965 63.0989 68.2628 -51.6393 -172.3888 -54.5383 -174.4403 64.8102 -171.7864 68.3115 -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|-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 0 205.9427609999999 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-0.15654 -0.24575 -0.64855 0.25698 0.45915 -0.65550 0.16929 -0.02693 -0.59958 -0.81845 -0.46844 -0.09889 -0.53777 1.96997 0.41362 0.31742 0.53838 -0.68468 0.31681 0.63381 -0.27815 -1.07627 0.45497 0.05886 -0.03061 -0.33070 0.01699 0.01497 0.01265 -0.00915 -0.00792 -0.01752 -0.00617 -0.00083 0.01554 0.02902 0.01865 -0.00864 -0.09369 0.03559 -0.00722 -0.06422 -0.03043 0.10352 0.01953 0.01862 0.00523 0.00367 -0.00208 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 P 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 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 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 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 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|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 0.74383 1.22403 0.97408 1.01160 1.08724 0.92033 1.78226 1.80208 1.80389 0.22877 0.22745 0.22718 0.66617 0.91353 0.93877 0.49595 0.94733 0.96059 0.74383 1.22403 0.97407 1.01165 1.08973 0.91692 1.80359 1.78638 1.79812 0.22724 0.22864 0.22752 0.93452 0.71606 0.86701 0.95552 0.60297 0.82997 0.74219 1.22739 0.95262 1.02754 1.02998 0.18727 1.82956 1.83325 1.83551 0.16579 0.16418 0.16366 0.55809 0.61572 0.62829 0.29252 0.30287 0.12307 1.13215 0.85963 0.91171 0.96396 1.01343 1.19180 1.29876 0.23446 0.43066 0.51111 1.13253 0.85920 0.94888 1.02203 1.17758 1.20550 1.01115 0.45438 0.48010 0.32134 1.17442 0.81409 0.74988 0.49801 0.79658 0.84466 0.91836 0.02410 0.08541 0.03417 1.17426 0.81420 0.72758 0.60255 0.87178 0.92349 0.88520 0.11984 0.18716 0.08116 1.17419 0.81429 0.72681 0.68234 0.93957 0.94219 0.85894 0.18591 0.26035 0.10512 1.17411 0.81412 0.71008 0.89101 0.78471 0.97345 0.99277 0.08723 0.22206 0.25505 1.17410 0.81417 0.71137 0.88454 0.99581 0.81877 0.93889 0.25294 0.08550 0.18079 1.17421 0.81435 0.72592 0.67277 0.93129 0.92459 0.87048 0.23826 0.22087 0.12958 0.52746 0.28607 0.51462 0.26416 0.51629 0.28025 0.50797 0.24064 0.51226 0.24688 0.51380 0.27845 0.50471 0.16647 0.50521 0.19980 0.50482 0.20469 0.50126 0.17399 0.51268 0.24475 0.51627 0.28585 0.51517 0.26234 -2.4526 1.8491 -4.1168 5.1364 -87.8953 -90.4236 -92.7174 -3.4448 -7.8775 0.4752 2.4501 -0.0781 -2.3720 -3.4448 -7.8775 0.4752 -106.6002 23.4446 1.8339 -42.6686 -4.4718 -1.1101 -39.0863 0.9184 6.6039 3.4758 -2225.4485 -1204.4721 -603.7591 -32.5722 21.3464 -7.3881 23.3685 9.3331 28.1877 -604.5145 -501.1822 -291.5770 24.8686 15.9380 -12.2746 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 205.9427609999999 AuxInfo=1/0/N:11,8,7,9,10,6,1,2,5,4,3/E:(4,5)(7,8)/CRV:9.1,11.4/rA:24ClClP4OO1CCCCCCHHHHHHHHHHHHH/rB:;;s3;s3;s4;s6;s6;s1s3;s2s3;s7;s6;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.213117 0.000000 3.115793 3.083810 0.000000 4.356921 3.496178 1.744853 0.000000 3.954296 3.640716 1.598495 2.844582 0.000000 5.736850 3.934444 2.818001 1.509602 3.238368 0.000000 6.341964 5.447613 3.762966 2.477198 3.999898 1.540271 0.000000 6.716778 3.930597 3.881826 2.436458 4.497490 1.532089 2.567438 0.000000 1.874102 4.671801 1.890207 2.709080 2.978274 4.052614 4.503023 5.143022 0.000000 3.363745 1.864758 1.894515 2.870602 2.952056 3.937070 5.224949 4.409650 3.011819 0.000000 5.886754 6.045927 3.704954 3.022566 3.602929 2.587934 1.542438 3.955038 4.106039 5.488559 0.000000 5.841896 3.661289 2.758371 2.127548 2.649755 1.109150 2.178156 2.189439 4.307273 3.870458 2.809960 0.000000 6.515575 5.931764 4.241088 2.722378 4.793533 2.167011 1.107661 2.772585 4.652340 5.590890 2.189040 3.086218 0.000000 7.385556 5.983147 4.664655 3.421160 4.679746 2.144078 1.108946 2.770984 5.569379 6.039394 2.181585 2.506871 1.778591 0.000000 6.857745 4.566225 4.333042 2.681540 5.206190 2.178928 2.819513 1.104372 5.256494 4.818701 4.259006 3.105090 2.569017 3.132927 0.000000 6.596369 3.053663 3.806672 2.682831 4.483846 2.182938 3.521821 1.102748 5.240263 3.860042 4.765300 2.521297 3.784274 3.778250 1.793385 0.000000 7.718917 4.657675 4.776758 3.412796 5.128272 2.173782 2.826442 1.105906 6.110597 5.361515 4.266950 2.548816 3.127527 2.573453 1.792191 1.792980 0.000000 2.440908 5.495195 2.469936 3.176034 3.067071 4.277407 4.389633 5.559044 1.098793 3.946171 3.637830 4.478403 4.586198 5.429881 5.700708 5.824869 6.425004 0.000000 2.446704 4.920166 2.480449 2.640293 3.827699 4.073387 4.463567 4.952528 1.098222 3.328724 4.309219 4.587506 4.355107 5.564711 4.837652 5.096495 5.975481 1.819640 0.000000 3.381076 2.434562 2.493135 3.015792 3.851999 4.253925 5.484717 4.521930 3.086831 1.098857 5.871453 4.451516 5.638219 6.359833 4.686180 3.974929 5.561128 4.147398 3.051588 0.000000 3.115711 2.430899 2.491241 3.829449 3.178713 4.879623 6.111272 5.451540 3.338694 1.098242 6.183259 4.669656 6.539859 6.925552 5.906903 4.882541 6.361124 4.213250 3.853037 1.818762 0.000000 4.978576 5.966189 3.255616 2.775681 3.419741 2.926090 2.195276 4.324987 3.203911 5.083587 1.105010 3.268320 2.508385 3.102819 4.493843 5.028746 4.867417 2.641417 3.389671 5.373625 5.721064 0.000000 5.903533 5.827224 3.588756 3.327205 3.018596 2.806245 2.200668 4.255101 4.276566 5.375681 1.104947 2.574946 3.113366 2.594120 4.798384 4.920151 4.492829 3.790514 4.724911 5.950953 5.948112 1.783842 0.000000 6.741460 7.137206 4.780525 4.052608 4.618874 3.535902 2.193586 4.755099 4.982204 6.579864 1.104964 3.787642 2.571640 2.483933 4.954092 5.665483 4.915695 4.374637 5.124442 6.926423 7.263446 1.782201 1.792181 0.000000 0.7402321 0.5054721 0.3464194 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= 153 153 153 153 153 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 5460 NPrTT= 25467 LenC2= 4958 LenP2D= 15438. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 5.02D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 154 154 154 154 154 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -1646.99967000488 -1646.62327594618 0.376394058698 -1647.17550058552 -0.552224639336 -1647.39513734401 -0.219636758488 -1647.42250920724 -0.027371863235 -1647.43247456224 -0.009965354996 -1647.43308535055 -0.000610788312 -1647.43317337662 -0.000088026067 -1647.43318237358 -0.000008996957 -1647.43318638363 -0.000004010055 -1647.43324242599 -0.000056042355 -1647.43324261213 -0.000000186148 -1647.43324240563 0.000000206504 -1647.43324275818 -0.000000352555 -1647.43324276669 -0.000000008507 -1647.43324276712 -0.000000000432 -1647.43324276713 -0.000000000004 -1647.43324276715 -0.000000000020 -1647.43324277 18 1.643441507931e+03 -5.934606219297e+03 1.626358499051e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137838. IVT= 97638 IEndB= 97638 NGot= 4160749568 MDV= 4077698291 LenX= 4077698291 LenY= 4077672250 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.64917056e-01 7.27488613e-01 -1.61967180e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 17 17 15 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.044043773 0.014490232 -0.002545419 -0.003391379 -0.039269654 0.018115809 0.016549070 0.002277229 -0.021581643 -0.038817526 -0.038261460 -0.038982852 0.031195076 0.011268449 0.095343193 -0.030217960 0.007859371 0.022086889 0.005616326 -0.006241523 -0.007579649 -0.003750741 0.011738121 0.009580435 -0.021959591 0.024524454 -0.027043453 0.014046979 -0.006853570 -0.036517150 -0.002847266 -0.001863825 -0.004490641 -0.001017108 0.010428878 -0.006811017 0.000768147 -0.003529192 0.007056817 -0.001752724 0.005906926 0.004499054 0.000798558 -0.003998899 0.000576653 0.005860156 0.000710543 0.004247416 -0.007843703 0.001945550 0.000690657 -0.004415903 0.001392356 0.003191635 -0.003436083 0.000299121 -0.005172553 -0.001386117 -0.000160359 -0.005502168 0.002739957 0.006639330 0.000924157 0.004591415 -0.003213099 -0.000988564 0.000593876 0.006106474 -0.005696882 -0.005967230 -0.002195453 -0.003400724 0.095343193 0.018798974 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1647.48515525731 -1647.48517901758 -0.000023760271 -1647.48517889730 0.000000120282 -1647.48517910681 -0.000000209513 -1647.48517915987 -0.000000053061 -1647.48517916759 -0.000000007718 -1647.48517916845 -0.000000000864 -1647.48517916850 -0.000000000048 -1647.48517916850 -0.000000000004 -1647.48517917 9 1.641943339080e+03 -5.858698773958e+03 1.589499340455e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137838. IVT= 97638 IEndB= 97638 NGot= 4160749568 MDV= 4077698291 LenX= 4077698291 LenY= 4077672250 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= 12880 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.722639 -100.715804 -76.481357 -18.790349 -18.745783 -9.984377 -9.981400 -9.963453 -9.900706 -9.889734 -9.885028 -9.201010 -9.194134 -7.027354 -7.020756 -7.013042 -7.012430 -7.006022 -7.005407 -6.454708 -4.671973 -4.670213 -4.669397 -0.944453 -0.879944 -0.802747 -0.794115 -0.726048 -0.678459 -0.658826 -0.641104 -0.577098 -0.547037 -0.510205 -0.462735 -0.445106 -0.434954 -0.429580 -0.410058 -0.395132 -0.390969 -0.382179 -0.379664 -0.360673 -0.349251 -0.334634 -0.315133 -0.308821 -0.305456 -0.288381 -0.285512 -0.281221 -0.278090 -0.274018 -0.248115 -0.241526 -0.232556 -0.075124 -0.060271 -0.023728 0.006200 0.044566 0.055858 0.071554 0.089908 0.094081 0.102853 0.114659 0.128200 0.128808 0.138508 0.149724 0.154948 0.163311 0.177989 0.185532 0.197582 0.200844 0.206308 0.213069 0.228135 0.243213 0.250153 0.257138 0.263874 0.269247 0.286118 0.305588 0.313273 0.330530 0.340283 0.357955 0.366268 0.388390 0.411405 0.431603 0.466108 0.477013 0.507709 0.531927 0.545274 0.581491 0.596010 0.596855 0.656887 0.684082 0.690301 0.706596 0.730058 0.751886 0.759863 0.782749 0.794560 0.812682 0.845916 0.876988 0.887488 0.928771 0.953427 0.959893 0.995568 1.002820 1.041395 1.062112 1.065075 1.084601 1.090603 1.117075 1.122293 1.136149 1.145949 1.197508 1.203543 1.248739 1.356252 1.446564 1.636639 4.703544 4.727362 4.752155 5.868368 5.875627 5.880804 5.884234 5.904551 5.913221 6.269402 8.599554 8.677308 22.459354 22.489874 22.510851 22.595027 22.633009 22.656173 41.453850 41.505052 166.640628 217.464740 217.551564 137.017165 137.017157 106.132355 29.118468 29.119587 15.955143 15.955406 15.961359 15.957838 15.956048 15.957377 21.398679 21.398754 20.479470 20.479129 20.497892 20.498834 20.498162 20.499071 15.603234 14.667784 14.668239 14.672705 2.511921 2.770701 2.511854 2.604800 1.601085 2.080573 1.563253 2.001620 1.496466 1.781680 1.564654 1.421929 1.187335 1.225620 1.307699 1.485695 1.569306 1.310471 1.792332 1.317701 1.850254 1.271784 1.538552 1.500378 1.432588 1.195185 2.312977 1.958605 2.068088 2.290988 2.329740 2.190663 2.244006 2.171312 2.564454 2.584465 2.809804 2.238367 2.078679 2.237151 1.443251 1.353018 1.364426 1.146463 1.278432 1.220735 1.154882 1.198957 1.343422 1.208925 1.098747 1.086225 1.387269 1.258164 1.144247 1.226624 1.271499 1.331026 1.414272 1.387932 1.495883 1.568829 1.371591 1.407862 1.380644 1.710513 1.693940 2.024045 1.902300 1.663460 2.082339 2.116815 2.491794 2.311290 2.394404 1.928857 2.814532 2.474378 3.005453 2.605476 3.046962 2.836758 3.184300 3.050012 2.833646 2.922183 3.075651 2.790731 2.611439 2.892092 2.726556 3.036738 2.984962 3.135288 3.282835 3.234087 3.133070 3.070652 2.912756 2.830922 2.696411 2.824065 2.746387 2.779012 2.738475 2.611367 2.829752 2.707713 2.706790 2.703695 2.761497 3.051675 4.640684 5.182987 11.514598 11.485318 11.498568 16.523469 16.524602 16.633876 16.519843 16.559557 16.539141 25.392516 34.734639 34.766876 57.413885 57.398304 57.392437 57.404336 57.382999 57.377351 105.852207 105.846877 431.462333 561.669918 561.763261 1.641943339080D+03 PT2747.900S 2017-04-30T20:57:32.000+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 Cl Cl P O O C C C C C C H H H H H H H H H H H H H 0.044924 0.062227 1.320478 -0.547671 -0.612677 0.060321 -0.387219 -0.689699 -0.904600 -0.856881 -0.702329 0.186471 0.221217 0.203454 0.251385 0.240855 0.207749 0.328827 0.294989 0.290496 0.324750 0.242565 0.197879 0.222490 0.00000 -9.98438 -9.98140 -9.96345 -9.90071 -9.88973 -9.88503 -9.20101 -9.19413 -7.02735 -7.02076 -7.01304 -7.01243 -7.00602 -7.00541 -6.45471 -4.67197 -4.67021 -4.66940 -0.94445 -0.87994 -0.80275 -0.79412 -0.72605 -0.67846 -0.65883 -0.64110 -0.57710 -0.54704 -0.51020 -0.46273 -0.44511 -0.43495 -0.42958 -0.41006 -0.39513 -0.39097 -0.38218 -0.37966 -0.36067 -0.34925 -0.33463 -0.31513 -0.30882 -0.30546 -0.28838 -0.28551 -0.28122 -0.27809 -0.27402 -0.24812 -0.24153 -0.23256 -0.07512 -0.06027 -0.02373 0.00620 0.04457 0.05586 0.07155 0.08991 0.09408 0.10285 0.11466 0.12820 0.12881 0.13851 0.14972 0.15495 0.16331 0.17799 0.18553 0.19758 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5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 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 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 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 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|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 0.74385 1.22401 0.97424 1.01211 1.08684 0.92615 1.78256 1.80351 1.80086 0.22914 0.22759 0.22794 0.66390 0.92953 0.89335 0.56694 0.97738 0.95442 0.74385 1.22401 0.97430 1.01191 1.08907 0.92351 1.80247 1.80371 1.78069 0.22756 0.22755 0.22936 0.91676 0.93233 0.63944 0.96515 0.97958 0.53293 0.74228 1.22726 0.95456 1.02649 1.02756 0.33859 1.82869 1.83085 1.83100 0.16600 0.16458 0.16507 0.54412 0.57814 0.58113 0.33153 0.09731 0.32676 1.13246 0.85938 0.93490 0.97198 1.02512 1.15144 1.21102 0.33454 0.47131 0.46332 1.13274 0.85906 0.96429 1.02611 1.17298 0.93939 1.19244 0.48934 0.34321 0.49681 1.17455 0.81407 0.75120 0.53797 0.75879 0.92716 0.82211 0.02738 0.11177 0.04492 1.17430 0.81425 0.72851 0.59891 0.87313 0.90191 0.88398 0.12342 0.12997 0.10502 1.17423 0.81431 0.72697 0.69090 0.92995 0.88974 0.89718 0.22176 0.16360 0.17553 1.17439 0.81412 0.71778 0.89272 0.73471 0.99289 0.89820 0.10469 0.28086 0.18659 1.17436 0.81415 0.71653 0.89223 0.94016 0.97398 0.71639 0.20732 0.24961 0.09307 1.17424 0.81436 0.72400 0.69421 0.91910 0.89459 0.89249 0.21223 0.18027 0.18167 0.51327 0.24740 0.51182 0.28304 0.51097 0.29547 0.50864 0.27200 0.50808 0.25447 0.50757 0.28554 0.50144 0.17731 0.50082 0.18526 0.50197 0.20109 0.50043 0.18143 0.51266 0.28241 0.50804 0.25368 0.51076 0.27281 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 Cl Cl P O O C C C C C C H H H H H H H H H H H H H -0.024298 -0.004166 1.238079 -0.555465 -0.616384 0.030093 -0.333400 -0.684169 -0.796946 -0.777802 -0.687162 0.239330 0.205145 0.193558 0.219354 0.237457 0.206885 0.321241 0.313916 0.296937 0.318143 0.204933 0.238287 0.216434 0.00000 -5.74771032e-01 -1.08330058e+00 -4.24666035e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.4609 -2.7535 -1.0794 3.2986 -83.9914 -97.8188 -89.5265 -3.9340 -0.8260 0.1427 6.4542 -7.3733 0.9191 -3.9340 -0.8260 0.1427 -90.5693 -86.8793 49.2367 -34.0442 -19.7032 27.3923 -49.2961 -18.5550 14.5800 2.0588 -2176.2458 -538.0483 -1575.8974 10.6758 189.0728 -4.6945 164.9490 203.6968 156.0974 -455.0899 -680.1788 -343.5078 57.0681 60.7083 1.9041 0 -1647.4851792 5.128E-9 1.679E-5 4.7985321,-5.4818625,0.6833304,-2.9248407,-0.6140761,0.1061246 C01 [X(C6H13Cl2O2P1)] -0.574771 -1.0833006 -0.424666 @ 0.000017547 0.000018445 0.000005121 0.000011024 -0.000017727 -0.000003759 0.000024446 -0.000073747 -0.000001751 -0.000031083 0.000028093 -0.000000748 0.000005127 0.000050170 0.000008988 -0.000010793 -0.000009184 0.000031271 -0.000022977 -0.000000797 0.000015798 0.000005586 0.000016511 -0.000024185 -0.000019315 -0.000014668 -0.000014665 0.000014301 -0.000006218 -0.000005155 -0.000019579 0.000022757 0.000006649 -0.000005462 0.000007357 -0.000005819 0.000002998 0.000006037 0.000002120 0.000004925 -0.000002114 0.000001667 0.000007066 -0.000021216 0.000001231 -0.000007745 -0.000022890 -0.000012155 0.000000926 -0.000015150 -0.000010392 -0.000000884 0.000011297 0.000011564 0.000022558 0.000010151 -0.000002488 0.000002412 -0.000007219 -0.000009720 -0.000012115 0.000012707 0.000007422 0.000013209 0.000018239 0.000007444 -0.000006745 -0.000007171 -0.000005354 0.000004572 -0.000003663 -0.000003084 205.9427609999999 AuxInfo=1/0/N:11,8,7,9,10,6,1,2,5,4,3/E:(4,5)(7,8)/CRV:9.1,11.4/rA:24ClClP4OO1CCCCCCHHHHHHHHHHHHH/rB:;;s3;s3;s4;s6;s6;s1s3;s2s3;s7;s6;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2133 CBGUSER 000032606 EM64L-G09RevD.01 30-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C6H13Cl2O2P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 205.9427609999999 0 1 AuxInfo=1/0/N:11,8,7,9,10,6,1,2,5,4,3/E:(4,5)(7,8)/CRV:9.1,11.4/rA:24ClClP4OO1CCCCCCHHHHHHHHHHHHH/rB:;;s3;s3;s4;s6;s6;s1s3;s2s3;s7;s6;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20118.inp" -scrdir="/scratch/" chk=000032606-Freq.chk nprocshared=8 mem=31GB #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 000032606 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 35 35 31 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 30.9737634 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 1.0078250 1.0078250 3 3 1 0 0 0 0 0 0 0 0 1 1 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 (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| 0.000538 0.000107 0.110017 0.035026 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.932832e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 979.7709317137 160 352 160 57 57 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 24 24 24 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 0 205.9427609999999 AuxInfo=1/0/N:11,8,7,9,10,6,1,2,5,4,3/E:(4,5)(7,8)/CRV:9.1,11.4/rA:24ClClP4OO1CCCCCCHHHHHHHHHHHHH/rB:;;s3;s3;s4;s6;s6;s1s3;s2s3;s7;s6;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.213117 0.000000 3.115794 3.083809 0.000000 4.356921 3.496178 1.744853 0.000000 3.954296 3.640715 1.598494 2.844582 0.000000 5.736851 3.934444 2.818001 1.509602 3.238368 0.000000 6.341964 5.447613 3.762966 2.477197 3.999898 1.540271 0.000000 6.716777 3.930597 3.881826 2.436458 4.497489 1.532089 2.567438 0.000000 1.874102 4.671801 1.890208 2.709080 2.978274 4.052614 4.503023 5.143022 0.000000 3.363745 1.864758 1.894515 2.870602 2.952056 3.937071 5.224949 4.409650 3.011820 0.000000 5.886754 6.045926 3.704954 3.022566 3.602928 2.587934 1.542438 3.955037 4.106039 5.488560 0.000000 5.841896 3.661289 2.758371 2.127547 2.649755 1.109149 2.178155 2.189438 4.307273 3.870458 2.809959 0.000000 6.515575 5.931763 4.241088 2.722378 4.793533 2.167012 1.107662 2.772585 4.652340 5.590891 2.189041 3.086218 0.000000 7.385557 5.983147 4.664655 3.421160 4.679746 2.144078 1.108946 2.770984 5.569379 6.039395 2.181585 2.506871 1.778592 0.000000 6.857744 4.566225 4.333042 2.681540 5.206190 2.178928 2.819512 1.104372 5.256493 4.818701 4.259005 3.105089 2.569016 3.132927 0.000000 6.596369 3.053662 3.806672 2.682830 4.483845 2.182938 3.521821 1.102748 5.240262 3.860042 4.765300 2.521297 3.784274 3.778250 1.793385 0.000000 7.718917 4.657674 4.776758 3.412796 5.128272 2.173781 2.826442 1.105907 6.110597 5.361515 4.266950 2.548816 3.127527 2.573453 1.792191 1.792981 0.000000 2.440909 5.495196 2.469937 3.176034 3.067071 4.277408 4.389633 5.559044 1.098794 3.946172 3.637829 4.478403 4.586198 5.429881 5.700708 5.824869 6.425004 0.000000 2.446704 4.920166 2.480449 2.640294 3.827698 4.073388 4.463567 4.952528 1.098221 3.328725 4.309220 4.587506 4.355107 5.564711 4.837652 5.096496 5.975481 1.819640 0.000000 3.381076 2.434562 2.493135 3.015792 3.851999 4.253926 5.484717 4.521930 3.086831 1.098856 5.871453 4.451516 5.638220 6.359833 4.686180 3.974928 5.561128 4.147399 3.051588 0.000000 3.115710 2.430899 2.491241 3.829449 3.178713 4.879623 6.111272 5.451539 3.338694 1.098242 6.183259 4.669656 6.539858 6.925552 5.906902 4.882541 6.361124 4.213250 3.853036 1.818762 0.000000 4.978577 5.966189 3.255617 2.775682 3.419741 2.926090 2.195276 4.324986 3.203911 5.083588 1.105010 3.268320 2.508385 3.102819 4.493843 5.028746 4.867417 2.641417 3.389671 5.373626 5.721065 0.000000 5.903533 5.827224 3.588756 3.327205 3.018596 2.806245 2.200668 4.255100 4.276566 5.375681 1.104947 2.574945 3.113367 2.594120 4.798384 4.920150 4.492829 3.790513 4.724911 5.950953 5.948112 1.783843 0.000000 6.741460 7.137205 4.780525 4.052607 4.618873 3.535902 2.193586 4.755099 4.982203 6.579864 1.104964 3.787642 2.571640 2.483932 4.954091 5.665482 4.915694 4.374637 5.124442 6.926423 7.263446 1.782201 1.792182 0.000000 C6H13Cl2O2P 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 0 205.9427609999999 AuxInfo=1/0/N:11,8,7,9,10,6,1,2,5,4,3/E:(4,5)(7,8)/CRV:9.1,11.4/rA:24ClClP4OO1CCCCCCHHHHHHHHHHHHH/rB:;;s3;s3;s4;s6;s6;s1s3;s2s3;s7;s6;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.7402322 0.5054721 0.3464194 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= 5460 NPrTT= 25467 LenC2= 4958 LenP2D= 15438. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 5.02D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 153 153 153 153 153 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -1647.05963441122 -1646.44990027759 0.609734133633 -1647.08206933268 -0.632169055093 -1647.42136831819 -0.339298985512 -1647.44502893294 -0.023660614747 -1647.48314855154 -0.038119618599 -1647.48462111534 -0.001472563807 -1647.48495108844 -0.000329973098 -1647.48496084579 -0.000009757348 -1647.48496775195 -0.000006906159 -1647.48497004284 -0.000002290896 -1647.48513300463 -0.000162961789 -1647.48513317103 -0.000000166398 -1647.48513283851 0.000000332525 -1647.48513336009 -0.000000521582 -1647.48513338212 -0.000000022030 -1647.48513338286 -0.000000000743 -1647.48513338288 -0.000000000023 -1647.48513338290 -0.000000000019 -1647.48513338 19 1.641943586516e+03 -5.858699108783e+03 1.589499457171e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=85138102. IVT= 97902 IEndB= 97902 NGot= 4160749568 MDV= 4077698027 LenX= 4077698027 LenY= 4077671986 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= 12880 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 4160749164 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=85047415. 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 7.83D-15 1.33D-09 XBig12= 1.52D+02 3.66D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 7.83D-15 1.33D-09 XBig12= 6.66D+01 1.66D+00. 72 vectors produced by pass 2 Test12= 7.83D-15 1.33D-09 XBig12= 2.47D-01 7.43D-02. 72 vectors produced by pass 3 Test12= 7.83D-15 1.33D-09 XBig12= 1.55D-04 1.89D-03. 40 vectors produced by pass 4 Test12= 7.83D-15 1.33D-09 XBig12= 2.21D-08 1.34D-05. 5 vectors produced by pass 5 Test12= 7.83D-15 1.33D-09 XBig12= 1.32D-12 1.22D-07. 2 vectors produced by pass 6 Test12= 7.83D-15 1.33D-09 XBig12= 2.12D-16 1.61D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 335 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 113.87 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 137.652 5.960 115.629 0.873 -0.240 88.332 213.981 14.051 175.749 3.805 3.635 182.628 (Enter /mnt/data/applications/G09/g09/l716.exe) PT638.200S 2017-04-30T20:59:11.000+02:00 -100.72265 -100.71581 -76.48134 -18.79032 -18.74579 -9.98438 -9.98138 -9.96344 -9.90071 -9.88973 -9.88502 -9.20102 -9.19414 -7.02737 -7.02076 -7.01305 -7.01244 -7.00602 -7.00541 -6.45470 -4.67196 -4.67020 -4.66938 -0.94444 -0.87995 -0.80275 -0.79411 -0.72605 -0.67846 -0.65883 -0.64110 -0.57710 -0.54704 -0.51020 -0.46273 -0.44510 -0.43495 -0.42956 -0.41006 -0.39513 -0.39096 -0.38218 -0.37966 -0.36067 -0.34925 -0.33464 -0.31513 -0.30882 -0.30546 -0.28838 -0.28552 -0.28122 -0.27809 -0.27402 -0.24810 -0.24153 -0.23256 -0.07514 -0.06027 -0.02373 0.00620 0.04454 0.05588 0.07159 0.08991 0.09408 0.10286 0.11467 0.12821 0.12883 0.13854 0.14973 0.15497 0.16333 0.17798 0.18554 0.19758 0.20085 0.20631 0.21307 0.22818 0.24323 0.25019 0.25713 0.26387 0.26929 0.28621 0.30566 0.31328 0.33055 0.34034 0.35795 0.36632 0.38841 0.41140 0.43159 0.46613 0.47702 0.50784 0.53191 0.54523 0.58153 0.59603 0.59688 0.65692 0.68409 0.69030 0.70660 0.73006 0.75189 0.75985 0.78275 0.79456 0.81269 0.84592 0.87698 0.88749 0.92878 0.95343 0.95989 0.99556 1.00285 1.04142 1.06212 1.06507 1.08460 1.09063 1.11709 1.12228 1.13615 1.14594 1.19750 1.20353 1.24873 1.35624 1.44655 1.63666 4.70355 4.72736 4.75220 5.86837 5.87561 5.88081 5.88424 5.90453 5.91324 6.26941 8.59955 8.67730 22.45936 22.48988 22.51086 22.59503 22.63301 22.65617 41.45386 41.50506 166.64064 217.46473 217.55156 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 Cl Cl P O O C C C C C C H H H H H H H H H H H H H -0.024266 -0.004352 1.237689 -0.555607 -0.616359 0.030838 -0.333615 -0.684349 -0.796948 -0.777202 -0.687086 0.239121 0.205153 0.193572 0.219373 0.237496 0.206904 0.321257 0.313934 0.296823 0.318033 0.204935 0.238237 0.216420 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 Cl Cl P O O C C C C C C -0.024266 -0.004352 1.237689 -0.555607 -0.616359 0.269959 0.065110 -0.020577 -0.161757 -0.162346 -0.027495 0.00000 3.80804949e-01 -3.21244967e-01 -1.19844664e+00 1.37652015e+02 5.95979106e+00 1.15629318e+02 8.73480764e-01 -2.39883438e-01 8.83322210e+01 -13.8030 -9.8964 -5.1490 -0.0021 -0.0019 -0.0008 18.9391 42.2744 51.5361 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 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