Gaussian 09 GINC-KIMIK2028 CBGUSER 000252571 EM64L-G09RevD.01 15-Feb-2018 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 187.55879999999996 0 1 AuxInfo=1/0/N:8,12,13,10,11,6,4,7,9,5,1,3,2/CRV:2.3,3.3,4.3,5.3,8.3,9.3/rA:24ClOOCCCC3CC3C3C3C3C3HHHHHHHHHHH/rB:;;s2;s2s3;s3s4;s5;s4;s1s7;s7;s9;s10;s11s12;s4;s5;s6;s6;s8;s8;s8;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30335.inp" -scrdir="/scratch/" chk=000252571.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 000252571 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 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 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 (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 2 3 3 4 4 4 5 5 6 6 7 7 8 8 8 9 10 10 11 11 12 12 13 9 4 5 5 6 6 8 14 7 15 16 17 9 10 18 19 20 11 12 21 13 22 13 23 24 1.7225 1.4576 1.4365 1.4354 1.4483 1.5443 1.5172 1.1113 1.5132 1.1089 1.1016 1.1012 1.3997 1.4007 1.0989 1.0955 1.0985 1.397 1.3975 1.0938 1.398 1.0894 1.3996 1.0888 1.0897 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 5 2 2 2 6 6 8 2 2 2 3 3 7 3 3 3 4 4 16 5 5 9 4 4 4 18 18 19 1 1 7 7 7 12 9 9 13 10 10 13 11 11 12 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 5 6 6 8 14 8 14 14 3 7 15 7 15 15 4 16 17 16 17 17 9 10 10 18 19 20 19 20 20 7 11 11 12 21 21 13 22 22 13 23 23 12 24 24 109.6306 108.7893 104.2289 109.4816 103.0184 113.9503 113.1708 112.0311 105.37 111.6344 107.2343 111.9171 106.7087 113.4834 105.1885 107.515 104.3491 114.0883 114.289 110.5478 120.505 120.9016 118.5589 110.6467 111.7396 111.9992 107.695 106.6433 107.8765 119.2209 118.9261 121.8503 120.3389 118.8945 120.7664 118.7914 120.432 120.7763 120.2078 119.8659 119.9262 120.2453 119.7222 120.0322 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D52 D53 D54 D55 D56 D57 D58 D59 D60 5 5 5 4 4 4 6 6 6 5 5 5 2 2 2 8 8 8 14 14 14 2 2 2 6 6 6 14 14 14 2 2 3 3 15 15 5 5 10 10 5 5 9 9 1 1 7 7 7 7 21 21 9 9 22 22 10 10 23 23 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 6 8 14 3 7 15 2 7 15 4 16 17 3 16 17 3 16 17 3 16 17 18 19 20 18 19 20 18 19 20 9 10 9 10 9 10 1 11 1 11 12 21 12 21 13 22 13 22 13 23 13 23 12 24 12 24 11 24 11 24 -12.4401 109.8312 -130.8166 24.1974 -97.5026 137.6168 -26.7162 94.8003 -140.5026 18.8507 -103.0974 139.4746 -3.8551 113.7237 -117.6994 -123.1371 -5.5584 123.0185 107.3259 -135.0954 -6.5185 53.7875 173.7831 -65.0508 170.046 -69.9585 51.2077 -59.848 60.1476 -178.6863 167.413 -14.7528 49.5777 -132.5881 -71.2658 106.5684 -0.4865 178.9105 -178.3707 1.0262 -178.6948 1.1449 -0.8193 179.0204 178.8612 -0.9749 -0.5375 179.6264 0.1463 179.9728 -179.6904 0.136 -0.1644 -179.9441 179.6711 -0.1087 0.3559 -179.865 -179.4704 0.3087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 139 144 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= 27333 LenC2= 5147 LenP2D= 17590. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 7.13D-04 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 139 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00098 0.00407 0.00608 0.00739 0.01606 0.02102 0.02107 0.02115 0.02118 0.02122 0.02134 0.02256 0.02609 0.04052 0.04332 0.05051 0.05575 0.05731 0.05859 0.06542 0.08352 0.08894 0.09626 0.10683 0.11095 0.13910 0.15678 0.15962 0.16000 0.16002 0.16008 0.16041 0.16469 0.17618 0.19855 0.21070 0.22009 0.22401 0.23387 0.25361 0.26689 0.26856 0.29071 0.31245 0.32016 0.32491 0.32810 0.33563 0.33592 0.33813 0.33954 0.34233 0.34336 0.34864 0.34910 0.34976 0.35502 0.35727 0.37678 0.41374 0.41966 0.43478 0.45518 0.45912 0.46536 0.55848 RFO step: Lambda=-5.59779250D-08. 1 2 3 0.00148174 0.00000113 0.00000000 0.00000311 0.00000299 0.00000299 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 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 D52 D53 D54 D55 D56 D57 D58 D59 D60 3.46209 2.82800 2.77369 2.81929 2.79219 2.91095 2.88300 2.09575 2.87905 2.08729 2.09643 2.08028 2.67239 2.67807 2.08464 2.08900 2.08702 2.65970 2.66698 2.06754 2.67133 2.06693 2.67107 2.06949 2.06968 1.88357 1.84292 1.77655 1.89440 1.88875 2.03236 1.91906 1.94110 1.86227 1.92428 1.94059 1.94764 1.83463 1.95094 1.79711 1.94046 1.86147 1.93862 1.99328 1.92758 2.11834 2.11618 2.04859 1.92711 1.92653 1.93476 1.88722 1.89104 1.89599 2.09507 2.04950 2.13861 2.11606 2.05225 2.11454 2.07593 2.09569 2.11157 2.09384 2.09313 2.09618 2.09315 2.08558 2.10442 0.47225 2.62523 -1.54936 -0.10448 -2.22237 1.88691 -0.32867 1.77431 -2.39092 0.61661 -1.46049 2.72033 -0.66373 1.41465 -2.67455 -2.71999 -0.64161 1.55238 1.33560 -2.86921 -0.67522 1.02960 3.11535 -1.06621 3.02012 -1.17732 0.92431 -1.04633 1.03942 3.14105 -2.85802 0.29677 1.35890 -1.76950 -0.69007 2.46472 0.03045 -3.11003 -3.12385 0.01886 3.10852 -0.06075 -0.02038 3.09354 3.13745 -0.00201 -0.00524 3.13849 0.00858 3.14080 -3.10434 0.02787 -0.00739 -3.14083 3.13205 -0.00139 0.00573 3.13908 -3.12646 0.00688 -0.00006 0.00006 0.00000 0.00003 0.00002 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00005 -0.00003 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00007 0.00005 0.00002 -0.00003 0.00000 0.00000 0.00001 0.00002 0.00000 -0.00003 0.00003 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00046 0.00005 -0.00027 0.00023 -0.00008 0.00006 -0.00011 0.00000 0.00007 0.00003 0.00005 -0.00001 0.00011 -0.00011 0.00003 0.00001 0.00002 -0.00001 0.00006 0.00000 -0.00001 0.00003 -0.00001 0.00000 0.00000 -0.00001 -0.00007 -0.00023 -0.00009 0.00005 0.00019 -0.00005 0.00008 -0.00001 0.00008 0.00019 -0.00011 -0.00014 -0.00002 0.00002 0.00008 0.00003 -0.00020 0.00014 -0.00004 -0.00020 0.00005 0.00015 -0.00001 0.00009 0.00013 -0.00005 -0.00011 -0.00005 0.00000 0.00019 -0.00019 -0.00003 0.00004 0.00000 0.00011 -0.00003 -0.00007 -0.00003 0.00002 0.00001 0.00001 0.00000 0.00000 0.00078 0.00084 0.00092 -0.00090 -0.00081 -0.00097 0.00062 0.00065 0.00048 -0.00012 0.00007 0.00007 -0.00040 -0.00040 -0.00052 -0.00024 -0.00024 -0.00035 -0.00047 -0.00047 -0.00059 -0.00091 -0.00093 -0.00085 -0.00114 -0.00116 -0.00108 -0.00097 -0.00099 -0.00091 -0.00086 -0.00090 -0.00084 -0.00088 -0.00057 -0.00061 -0.00005 -0.00006 -0.00001 -0.00003 0.00010 0.00021 0.00006 0.00017 -0.00003 -0.00002 -0.00002 -0.00001 -0.00006 -0.00002 -0.00017 -0.00013 0.00002 -0.00004 0.00002 -0.00005 0.00001 0.00008 -0.00003 0.00004 0.00002 0.00014 -0.00003 0.00015 0.00005 -0.00001 0.00003 0.00000 -0.00007 0.00001 -0.00004 0.00002 -0.00005 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00008 0.00004 0.00008 -0.00001 -0.00010 0.00002 0.00004 -0.00003 0.00003 -0.00007 -0.00004 0.00002 0.00005 0.00002 -0.00004 -0.00005 -0.00004 0.00012 -0.00010 0.00009 -0.00003 0.00000 0.00003 -0.00016 -0.00007 -0.00003 0.00005 0.00015 0.00007 0.00002 -0.00001 -0.00001 -0.00001 -0.00005 0.00005 -0.00001 -0.00001 0.00001 -0.00001 -0.00004 0.00006 0.00001 -0.00007 0.00006 0.00014 0.00020 0.00010 -0.00019 -0.00020 -0.00014 0.00019 0.00014 0.00020 -0.00013 -0.00022 -0.00028 -0.00001 -0.00004 0.00011 -0.00006 -0.00009 0.00006 -0.00006 -0.00010 0.00005 -0.00043 -0.00051 -0.00049 -0.00032 -0.00040 -0.00039 -0.00028 -0.00036 -0.00035 -0.00077 -0.00109 -0.00078 -0.00110 -0.00087 -0.00118 -0.00032 -0.00022 -0.00002 0.00009 0.00023 0.00027 -0.00008 -0.00004 0.00004 0.00003 -0.00007 -0.00007 0.00005 -0.00001 0.00001 -0.00005 0.00004 0.00008 0.00004 0.00009 -0.00003 -0.00007 0.00004 -0.00001 -0.00044 0.00019 -0.00030 0.00038 -0.00004 0.00005 -0.00008 0.00000 0.00000 0.00004 0.00001 0.00001 0.00006 -0.00012 0.00002 -0.00001 0.00000 -0.00002 0.00004 0.00000 -0.00001 0.00003 -0.00001 0.00000 0.00000 -0.00007 -0.00001 -0.00014 -0.00010 -0.00004 0.00021 -0.00001 0.00005 0.00004 0.00001 0.00014 -0.00010 -0.00009 0.00000 -0.00002 0.00002 -0.00001 -0.00009 0.00004 0.00005 -0.00023 0.00006 0.00018 -0.00017 0.00001 0.00009 0.00000 0.00004 0.00001 0.00003 0.00018 -0.00021 -0.00004 -0.00001 0.00005 0.00010 -0.00004 -0.00006 -0.00004 -0.00002 0.00007 0.00001 -0.00007 0.00006 0.00092 0.00104 0.00102 -0.00109 -0.00100 -0.00111 0.00081 0.00079 0.00068 -0.00025 -0.00015 -0.00021 -0.00041 -0.00044 -0.00041 -0.00030 -0.00032 -0.00029 -0.00054 -0.00056 -0.00053 -0.00134 -0.00144 -0.00135 -0.00147 -0.00156 -0.00147 -0.00125 -0.00135 -0.00126 -0.00163 -0.00199 -0.00162 -0.00198 -0.00144 -0.00180 -0.00038 -0.00028 -0.00003 0.00006 0.00032 0.00048 -0.00001 0.00014 0.00001 0.00001 -0.00008 -0.00008 -0.00001 -0.00003 -0.00016 -0.00019 0.00006 0.00004 0.00006 0.00004 -0.00001 0.00001 0.00001 0.00003 3.46165 2.82819 2.77339 2.81967 2.79216 2.91100 2.88292 2.09575 2.87905 2.08733 2.09644 2.08029 2.67245 2.67794 2.08466 2.08900 2.08702 2.65968 2.66702 2.06754 2.67132 2.06696 2.67106 2.06949 2.06968 1.88350 1.84291 1.77641 1.89430 1.88871 2.03257 1.91905 1.94115 1.86230 1.92429 1.94074 1.94754 1.83453 1.95094 1.79709 1.94048 1.86146 1.93854 1.99332 1.92763 2.11811 2.11624 2.04877 1.92694 1.92654 1.93485 1.88722 1.89108 1.89600 2.09510 2.04968 2.13841 2.11601 2.05224 2.11459 2.07603 2.09565 2.11151 2.09380 2.09311 2.09624 2.09316 2.08551 2.10448 0.47317 2.62627 -1.54835 -0.10557 -2.22338 1.88580 -0.32786 1.77511 -2.39024 0.61636 -1.46064 2.72012 -0.66414 1.41421 -2.67496 -2.72028 -0.64193 1.55209 1.33506 -2.86977 -0.67576 1.02826 3.11391 -1.06755 3.01865 -1.17888 0.92283 -1.04758 1.03807 3.13979 -2.85965 0.29478 1.35728 -1.77148 -0.69151 2.46293 0.03007 -3.11031 -3.12389 0.01892 3.10885 -0.06027 -0.02039 3.09367 3.13746 -0.00200 -0.00532 3.13841 0.00857 3.14076 -3.10451 0.02768 -0.00733 -3.14079 3.13211 -0.00135 0.00572 3.13908 -3.12645 0.00691 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000069 0.000015 0.005539 0.001482 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.304988e-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 2 3 3 4 4 4 5 5 6 6 7 7 8 8 8 9 10 10 11 11 12 12 13 9 4 5 5 6 6 8 14 7 15 16 17 9 10 18 19 20 11 12 21 13 22 13 23 24 1.8321 1.4965 1.4678 1.4919 1.4776 1.5404 1.5256 1.109 1.5235 1.1045 1.1094 1.1008 1.4142 1.4172 1.1031 1.1055 1.1044 1.4075 1.4113 1.0941 1.4136 1.0938 1.4135 1.0951 1.0952 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 4 5 2 2 2 6 6 8 2 2 2 3 3 7 3 3 3 4 4 16 5 5 9 4 4 4 18 18 19 1 1 7 7 7 12 9 9 13 10 10 13 11 11 12 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 5 6 6 8 14 8 14 14 3 7 15 7 15 15 4 16 17 16 17 17 9 10 10 18 19 20 19 20 20 7 11 11 12 21 21 13 22 22 13 23 23 12 24 24 107.9204 105.5914 101.789 108.5413 108.2176 116.4454 109.9539 111.2168 106.7001 110.2531 111.1877 111.5916 105.1163 111.7805 102.9666 111.1803 106.6543 111.075 114.2064 110.4425 121.3721 121.2481 117.3757 110.4152 110.382 110.8536 108.13 108.3486 108.6321 120.0389 117.4277 122.5334 121.241 117.5854 121.1541 118.9419 120.0741 120.984 119.9684 119.9273 120.1021 119.9288 119.4951 120.5744 -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 = -0.0001|-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 D51 D52 D53 D54 D55 D56 D57 D58 D59 5 5 5 4 4 4 6 6 6 5 5 5 2 2 2 8 8 8 14 14 14 2 2 2 6 6 6 14 14 14 2 2 3 3 15 15 5 5 10 10 5 5 9 9 1 1 7 7 7 7 21 21 9 9 22 22 10 10 23 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 6 8 14 3 7 15 2 7 15 4 16 17 3 16 17 3 16 17 3 16 17 18 19 20 18 19 20 18 19 20 9 10 9 10 9 10 1 11 1 11 12 21 12 21 13 22 13 22 13 23 13 23 12 24 12 24 11 24 11 27.0582 150.4148 -88.772 -5.9861 -127.3326 108.1118 -18.8315 101.6606 -136.9896 35.3291 -83.68 155.8636 -38.029 81.0535 -153.2403 -155.8438 -36.7613 88.9449 76.524 -164.3936 -38.6873 58.9919 178.4964 -61.0891 173.0399 -67.4556 52.9589 -59.9501 59.5544 179.9689 -163.7527 17.0035 77.8592 -101.3846 -39.5379 141.2182 1.7444 -178.1915 -178.9836 1.0806 178.1053 -3.4805 -1.1676 177.2465 179.7626 -0.1151 -0.3 179.8223 0.4918 179.9544 -177.8657 1.5968 -0.4235 -179.956 179.453 -0.0795 0.3285 179.8559 -179.1331 -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|-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 0 187.55879999999996 AuxInfo=1/0/N:8,12,13,10,11,6,4,7,9,5,1,3,2/CRV:2.3,3.3,4.3,5.3,8.3,9.3/rA:24ClOOCCCC3CC3C3C3C3C3HHHHHHHHHHH/rB:;;s2;s2s3;s3s4;s5;s4;s1s7;s7;s9;s10;s11s12;s4;s5;s6;s6;s8;s8;s8;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.427708 0.000000 2.815645 2.284058 0.000000 4.948632 1.457610 2.377927 0.000000 3.015381 1.436470 1.435421 2.365359 0.000000 4.041832 2.369841 1.448312 1.544324 2.344620 0.000000 2.698203 2.440529 2.443749 3.246286 1.513243 3.202789 0.000000 5.693642 2.429341 3.527763 1.517225 3.342670 2.566950 3.630257 0.000000 1.722529 3.736504 2.959754 4.386057 2.529707 3.917108 1.399703 4.768319 0.000000 3.992551 2.784480 3.612202 3.572631 2.535540 3.994232 1.400698 3.441247 2.407418 0.000000 2.691976 4.876619 4.299699 5.486013 3.826399 5.095078 2.444315 5.565720 1.397042 2.806967 0.000000 4.498246 4.176863 4.768004 4.848222 3.819449 5.148833 2.427465 4.464980 2.775907 1.397531 2.425818 0.000000 3.987236 5.043256 5.043536 5.668636 4.322227 5.610874 2.809244 5.427472 2.405724 2.424934 1.398025 1.399618 0.000000 5.799158 2.022236 3.069613 1.111314 3.117121 2.229470 4.216914 2.191334 5.379835 4.527612 6.535232 5.842503 6.722735 0.000000 3.128089 2.058416 2.050718 3.199758 1.108927 3.191740 2.203859 4.317514 2.967584 3.213869 4.268216 4.434136 4.858078 3.698662 0.000000 4.025868 3.111894 2.066754 2.233196 2.936780 1.101605 3.309596 2.639981 3.797782 4.003985 4.776495 4.937264 5.266450 3.069438 3.911224 0.000000 4.611614 3.141769 2.025018 2.235297 3.155411 1.101177 4.197933 3.357907 4.808611 5.067481 6.034132 6.239145 6.652629 2.437342 3.775041 1.810433 0.000000 6.392958 2.644246 4.300177 2.164527 3.803800 3.509569 4.043782 1.098852 5.310839 3.545327 6.031099 4.533408 5.692563 2.538509 4.651508 3.708188 4.268625 0.000000 6.411489 3.392301 4.159889 2.175619 4.260574 2.923179 4.586824 1.095489 5.606709 4.448951 6.367675 5.363007 6.251621 2.554994 5.242483 2.819093 3.470332 1.771821 0.000000 5.201274 2.752520 3.523020 2.181128 3.275151 2.785560 3.103654 1.098499 4.095947 2.788822 4.704341 3.605293 4.487227 3.114209 4.340161 2.517814 3.754944 1.762279 1.773583 0.000000 4.851465 2.393474 3.890606 3.201071 2.727847 4.035443 2.153852 2.943171 3.396245 1.093836 3.900744 2.171064 3.420885 4.008328 3.382390 4.200337 5.070592 2.751981 3.999351 2.544762 0.000000 2.839519 5.848071 4.977743 6.404854 4.692718 5.833591 3.428097 6.529333 2.163387 3.896318 1.089387 3.417489 2.167909 7.450755 5.045487 5.445234 6.689094 7.060428 7.268552 5.651913 4.990062 0.000000 5.586936 4.798501 5.695349 5.423334 4.691257 5.927085 3.412247 4.804348 3.864664 2.157301 3.410955 1.088775 2.159821 6.356453 5.302140 5.703616 7.026436 4.667686 5.654457 3.969920 2.499255 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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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -100.69852 -18.76978 -18.76656 -10.00230 -9.96297 -9.95958 -9.94964 -9.91956 -9.91525 -9.91436 -9.91078 -9.90958 -9.89099 -9.17999 -7.00537 -6.99218 -6.99078 -1.00971 -0.91353 -0.83024 -0.77087 -0.73687 -0.69641 -0.66909 -0.64005 -0.58868 -0.56832 -0.53992 -0.53508 -0.48141 -0.47032 -0.43990 -0.43198 -0.41517 -0.40122 -0.39644 -0.39414 -0.38797 -0.36509 -0.35951 -0.35388 -0.33255 -0.32695 -0.32066 -0.29873 -0.29167 -0.28438 -0.25535 -0.23733 -0.21894 -0.21657 -0.21015 -0.04884 -0.04347 0.02870 0.04843 0.06887 0.08470 0.09928 0.10478 0.11376 0.11882 0.13305 0.13761 0.14047 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6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74382 1.22404 0.97454 1.00937 1.09133 0.91824 1.80418 1.78435 1.80047 0.22671 0.22827 0.22744 0.94745 0.69547 0.89514 0.93372 0.55567 0.91301 1.13233 0.85938 0.94317 0.89915 1.03353 1.26938 1.13572 0.21681 0.41785 0.36052 1.13236 0.85934 0.94801 0.88943 1.13526 1.18719 1.11167 0.32053 0.37630 0.27071 1.17446 0.81407 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-83.6817 -85.0463 2.0180 -2.1925 0.6818 8.2062 -3.4208 -4.7854 2.0180 -2.1925 0.6818 4.3144 61.9566 -11.1330 9.7474 21.4067 15.7174 5.4953 11.0061 -15.5048 2.8869 -1812.5486 -1063.0966 -354.2439 26.0587 -37.2574 2.2000 91.3075 -67.6619 104.5974 -488.0162 -395.4281 -231.2407 29.5468 -20.0148 -9.2549 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 187.55879999999996 AuxInfo=1/0/N:8,12,13,10,11,6,4,7,9,5,1,3,2/CRV:2.3,3.3,4.3,5.3,8.3,9.3/rA:24ClOOCCCC3CC3C3C3C3C3HHHHHHHHHHH/rB:;;s2;s2s3;s3s4;s5;s4;s1s7;s7;s9;s10;s11s12;s4;s5;s6;s6;s8;s8;s8;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.562170 0.000000 3.475375 2.374583 0.000000 5.449078 1.496514 2.361668 0.000000 3.137708 1.467773 1.491903 2.397008 0.000000 4.899579 2.356773 1.477565 1.540409 2.365152 0.000000 2.819610 2.454323 2.493945 3.545307 1.523530 3.293661 0.000000 6.778233 2.453379 3.746723 1.525618 3.671061 2.606446 4.497347 0.000000 1.832061 3.769278 3.250649 4.822239 2.562085 4.354419 1.414167 5.878353 0.000000 4.121663 2.797908 3.455273 3.832576 2.563117 3.740384 1.417171 4.314550 2.418950 0.000000 2.777205 4.914253 4.516717 5.989241 3.869389 5.476560 2.474186 6.869232 1.407451 2.823738 0.000000 4.631513 4.202209 4.663099 5.212579 3.864527 4.991997 2.464704 5.569979 2.799938 1.411303 2.447441 0.000000 4.100554 5.082938 5.096812 6.146196 4.375629 5.737844 2.852411 6.732428 2.429981 2.445936 1.413607 1.413470 0.000000 5.733040 2.123017 2.743132 1.109023 2.874614 2.183755 4.260832 2.186794 5.424076 4.761048 6.698453 6.165420 7.009406 0.000000 2.771603 2.132199 2.074911 3.068709 1.104544 3.181450 2.188602 4.434924 2.779638 3.402715 4.158195 4.599061 4.901278 3.186942 0.000000 5.203280 2.790411 2.144393 2.198317 2.829018 1.109383 3.262074 2.744034 4.332669 3.349534 5.232991 4.437327 5.269584 3.099863 3.830849 0.000000 5.497313 3.325586 2.080234 2.230537 3.279823 1.100837 4.285860 3.155762 5.207870 4.808763 6.345190 6.014642 6.689042 2.465542 3.912920 1.815395 0.000000 7.242758 2.695365 4.479666 2.172223 4.110537 3.541662 4.946402 1.103143 6.343477 4.715164 7.329885 5.956558 7.159038 2.532099 4.719806 3.765728 4.116858 0.000000 7.543112 3.423706 4.271230 2.173540 4.505673 2.936435 5.409771 1.105453 6.748487 5.274430 7.757795 6.497731 7.643011 2.530249 5.239311 3.087464 3.111393 1.788264 0.000000 6.808419 2.719684 3.963626 2.178715 3.819010 2.835020 4.274655 1.104403 5.657179 3.780369 6.465952 4.883002 6.132930 3.106593 4.747619 2.530862 3.533961 1.789881 1.794948 0.000000 4.972873 2.378295 3.592156 3.269131 2.735316 3.477388 2.154395 3.434421 3.402352 1.094095 3.917179 2.187801 3.444995 4.266371 3.667143 3.056071 4.561686 3.769038 4.423604 2.819279 0.000000 2.880772 5.887356 5.278231 6.946624 4.734259 6.355375 3.457093 7.903363 2.172585 3.917374 1.093770 3.445231 2.187816 7.589772 4.863351 6.155474 7.147035 8.373899 8.770538 7.531335 5.010609 0.000000 5.726556 4.819040 5.511669 5.738348 4.737557 5.613647 3.452448 5.819112 3.895018 2.175603 3.440621 1.095129 2.179430 6.751660 5.533966 4.932170 6.632471 6.149050 6.719129 4.988382 2.523855 4.353933 0.000000 4.950178 6.146992 6.154566 7.197117 5.470789 6.762339 3.947626 7.702421 3.422235 3.442126 2.173097 2.184561 1.095230 8.084922 5.976774 6.219410 7.693857 8.118468 8.600867 7.029035 4.358315 2.515962 2.519833 0.000000 1.1127807 0.4930261 0.3720536 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= 158 158 158 158 158 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 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= 27333 LenC2= 5072 LenP2D= 17151. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 7.94D-04 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= 157 157 157 157 157 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -997.124954592473 -997.179027901612 -0.054073309139 -997.327226878778 -0.148198977167 -997.329557993971 -0.002331115193 -997.349165914116 -0.019607920144 -997.349543315537 -0.000377401421 -997.349571681927 -0.000028366390 -997.349577224886 -0.000005542960 -997.349468400773 0.000108824113 -997.349468759518 -0.000000358745 -997.349468773229 -0.000000013711 -997.349468958675 -0.000000185446 -997.349468963172 -0.000000004496 -997.349468963525 -0.000000000354 -997.349468963562 -0.000000000036 -997.349468963584 -0.000000000023 -997.349468964 16 9.942156984778e+02 -4.177239225942e+03 1.270702058875e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137518. IVT= 97318 IEndB= 97318 NGot= 939524096 MDV= 856473139 LenX= 856473139 LenY= 856447098 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. -3.26381532e-01 1.01910763e+00 3.42871718e-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 17 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.009335488 -0.046274093 0.014618454 0.001670668 0.003586362 -0.025888517 0.002761702 -0.024118453 0.003903097 -0.012691104 0.002938831 0.000498267 0.002244390 -0.003087847 -0.009582467 -0.004693966 -0.006071120 0.007973445 -0.002595749 -0.000550427 -0.003313414 -0.002688250 0.009394046 0.001235033 0.001900671 0.023911186 -0.007205138 -0.006001283 0.005374302 -0.005632471 0.005849031 -0.000101832 0.003509527 0.000500584 0.010298102 -0.002868516 0.008155609 0.006561361 0.002151214 0.000236949 0.002367280 0.008026945 0.003936239 0.002538144 0.001829409 -0.004895957 0.006635223 0.002992581 -0.004289820 0.004002990 0.002996411 -0.002415042 0.001133412 -0.003409319 -0.005388865 0.000375652 0.004842177 0.003242823 -0.001854365 0.002449000 0.000173476 -0.001264808 -0.000488191 0.002174779 -0.002011186 0.001683911 0.000132221 0.004259035 -0.001336605 0.003345406 0.001958208 0.001015167 0.046274093 0.008820817 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -997.367205601364 -997.367220868568 -0.000015267205 -997.367220374775 0.000000493793 -997.367221122103 -0.000000747327 -997.367221136190 -0.000000014087 -997.367221140918 -0.000000004728 -997.367221141139 -0.000000000221 -997.367221141155 -0.000000000016 -997.367221141161 -0.000000000007 -997.367221141 9 9.934297753673e+02 -4.105916500794e+03 1.235494230144e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137518. IVT= 97318 IEndB= 97318 NGot= 939524096 MDV= 856473139 LenX= 856473139 LenY= 856447098 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.701568 -18.776147 -18.774314 -10.003217 -9.970030 -9.965689 -9.953098 -9.929491 -9.922258 -9.921187 -9.916818 -9.916486 -9.901973 -9.180567 -7.006258 -6.992726 -6.992207 -0.987795 -0.900278 -0.812209 -0.760050 -0.734213 -0.693944 -0.671450 -0.637775 -0.591129 -0.560269 -0.538902 -0.533823 -0.476002 -0.465258 -0.447561 -0.426956 -0.413853 -0.397674 -0.392389 -0.385947 -0.381577 -0.377395 -0.351978 -0.346539 -0.333633 -0.329692 -0.320135 -0.300066 -0.289183 -0.280212 -0.268383 -0.240139 -0.226259 -0.220257 -0.214197 -0.056293 -0.048456 -0.016131 0.044592 0.051110 0.078323 0.091806 0.099162 0.110078 0.116394 0.124267 0.128434 0.132666 0.141742 0.146180 0.154383 0.164544 0.178938 0.184450 0.191788 0.204531 0.209030 0.223645 0.232378 0.248410 0.257032 0.264929 0.273280 0.287525 0.298482 0.305753 0.321255 0.332846 0.342952 0.343470 0.349274 0.357453 0.362802 0.366742 0.374686 0.385265 0.388116 0.397060 0.403592 0.423131 0.430199 0.439416 0.460933 0.466969 0.488605 0.507250 0.529422 0.541358 0.556462 0.603079 0.612260 0.625604 0.683175 0.694952 0.712616 0.740726 0.769577 0.805548 0.827265 0.834312 0.870381 0.875516 0.912618 0.920435 0.931680 0.966841 0.986653 0.999535 1.007071 1.016340 1.041742 1.053210 1.072437 1.092339 1.114904 1.120078 1.146368 1.172631 1.203951 1.242064 1.291858 1.305987 1.336795 1.462723 1.681032 1.810967 5.885545 5.915549 5.935883 8.848418 22.274043 22.455270 22.509967 22.555689 22.574486 22.580411 22.620036 22.654365 22.675493 22.771952 41.512117 41.558688 217.754507 137.016853 29.117185 29.117438 15.959766 15.955613 15.959801 15.957759 15.953787 15.954758 15.956127 15.954800 15.955434 15.956213 21.398171 20.479244 20.497320 20.497650 2.250763 2.774694 1.859459 2.307632 1.552707 1.651868 1.998094 1.571129 1.724039 1.514585 1.641616 1.660855 1.204800 1.265351 1.380377 1.462426 1.490462 1.402012 1.431248 1.562797 1.402124 1.275140 1.328496 1.189159 1.230567 1.527227 1.565327 1.835585 1.778578 2.411292 2.361587 1.317787 1.889740 1.973566 2.233882 1.549904 1.483345 2.681873 1.983667 2.150710 1.801575 1.266052 1.193809 1.288994 1.285843 1.903432 1.368975 1.553201 1.298124 1.314921 1.355518 1.552749 1.342422 1.806492 0.943039 1.629654 1.164332 1.252557 1.634677 1.280420 1.404930 1.235785 1.637355 1.352861 1.644707 1.669954 1.855963 1.499180 1.909740 1.790595 1.912763 1.822967 1.905918 1.763770 1.790077 2.177720 1.839158 1.772923 1.743261 1.746705 2.324872 2.211211 2.175195 1.927324 1.558116 1.816237 2.094711 2.581206 1.992681 2.469291 2.818998 2.033820 2.904687 2.847365 2.661912 2.790510 2.680147 2.814453 2.785042 2.638460 2.776035 2.894781 2.943972 2.960912 2.919200 2.901532 2.999337 2.960550 2.918901 3.135454 2.995652 2.784122 2.797681 2.718648 2.683160 2.831443 2.698041 3.042955 2.624104 3.135855 3.107297 2.920992 2.867572 2.938678 5.159534 5.227418 16.517175 16.580430 16.512378 34.879485 57.408251 57.412195 57.408172 57.402248 57.397176 57.391620 57.384643 57.393259 57.396907 57.383194 105.844804 105.846507 561.968155 9.934297753673D+02 PT1785S 2018-02-15T23:30:25.000+01:00 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 O O C C C C C C C C C C H H H H H H H H H H H 0.026811 -0.267850 -0.230805 -0.050312 -0.148915 -0.337337 0.474117 -0.720114 -0.355907 -0.350049 -0.230474 -0.242788 -0.220481 0.237530 0.265239 0.216204 0.230004 0.232721 0.221141 0.244100 0.277822 0.256528 0.236770 0.236045 0.00000 -9.96569 -9.95310 -9.92949 -9.92226 -9.92119 -9.91682 -9.91649 -9.90197 -9.18057 -7.00626 -6.99273 -6.99221 -0.98779 -0.90028 -0.81221 -0.76005 -0.73421 -0.69394 -0.67145 -0.63777 -0.59113 -0.56027 -0.53890 -0.53382 -0.47600 -0.46526 -0.44756 -0.42696 -0.41385 -0.39767 -0.39239 -0.38595 -0.38158 -0.37739 -0.35198 -0.34654 -0.33363 -0.32969 -0.32013 -0.30007 -0.28918 -0.28021 -0.26838 -0.24014 -0.22626 -0.22026 -0.21420 -0.05629 -0.04846 -0.01613 0.04459 0.05111 0.07832 0.09181 0.09916 0.11008 0.11639 0.12427 0.12843 0.13267 0.14174 0.14618 0.15438 0.16454 0.17894 0.18445 0.19179 0.20453 0.20903 0.22364 0.23238 0.24841 0.25703 0.26493 0.27328 0.28752 0.29848 0.30575 0.32126 0.33285 0.34295 0.34347 0.34927 0.35745 0.36280 0.36674 0.37469 0.38527 0.38812 0.39706 0.40359 0.42313 0.43020 0.43942 0.46093 0.46697 0.48861 0.50725 0.52942 0.54136 0.55646 0.60308 0.61226 0.62560 0.68317 0.69495 0.71262 0.74073 0.76958 0.80555 0.82727 0.83431 0.87038 0.87552 0.91262 0.92044 0.93168 0.96684 0.98665 0.99954 1.00707 1.01634 1.04174 1.05321 1.07244 1.09234 1.11490 1.12008 1.14637 1.17263 1.20395 1.24206 1.29186 1.30599 1.33680 1.46272 1.68103 1.81097 5.88555 5.91555 5.93588 8.84842 22.27404 22.45527 22.50997 22.55569 22.57449 22.58041 22.62004 22.65437 22.67549 22.77195 41.51212 41.55869 217.75451 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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -100.70157 -18.77615 -18.77431 -10.00322 -9.97003 -9.96569 -9.95310 -9.92949 -9.92226 -9.92119 -9.91682 -9.91649 -9.90197 -9.18057 -7.00626 -6.99273 -6.99221 -0.98779 -0.90028 -0.81221 -0.76005 -0.73421 -0.69394 -0.67145 -0.63777 -0.59113 -0.56027 -0.53890 -0.53382 -0.47600 -0.46526 -0.44756 -0.42696 -0.41385 -0.39767 -0.39239 -0.38595 -0.38158 -0.37739 -0.35198 -0.34654 -0.33363 -0.32969 -0.32013 -0.30007 -0.28918 -0.28021 -0.26838 -0.24014 -0.22626 -0.22026 -0.21420 -0.05629 -0.04846 -0.01613 0.04459 0.05111 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.22402 0.97477 1.00993 1.08942 0.92838 1.80336 1.78181 1.80229 0.22713 0.22899 0.22779 0.93224 0.65607 0.91250 0.96285 0.57385 0.97463 1.13243 0.85930 0.94622 0.93224 0.98030 1.22400 1.19595 0.20698 0.40464 0.41899 1.13249 0.85924 0.95588 0.90931 1.12766 1.17168 1.08503 0.34084 0.36098 0.29704 1.17450 0.81408 0.75207 0.52531 0.78355 0.93504 0.81379 0.04791 0.09351 0.06623 1.17459 0.81386 0.75849 0.62290 0.82425 0.87822 0.77335 0.00733 0.16917 0.11262 1.17442 0.81414 0.74918 0.61191 0.80697 0.87115 0.91254 0.12032 0.15848 0.11507 1.17436 0.81393 0.75912 0.36195 0.89114 0.91348 0.79516 -0.21220 -0.22918 0.19605 1.17422 0.81433 0.72652 0.69077 0.91487 0.87170 0.93497 0.19543 0.13896 0.23480 1.17450 0.81383 0.74432 0.72774 0.95354 0.74368 0.83201 0.07862 -0.01384 0.24858 1.17440 0.81400 0.75506 0.55781 0.94374 0.91053 0.75420 0.14449 0.07263 0.22916 1.17438 0.81409 0.75495 0.51379 0.91963 0.92073 0.77574 0.09963 0.02593 0.22728 1.17440 0.81415 0.75473 0.52064 0.90405 0.94149 0.76332 -0.03217 0.15360 0.23800 1.17443 0.81416 0.75766 0.52871 0.93214 0.91036 0.75767 0.10352 0.00622 0.23681 0.51653 0.26062 0.51453 0.23611 0.51291 0.28662 0.51357 0.25230 0.50785 0.24968 0.50739 0.27890 0.50859 0.27384 0.51063 0.22323 0.51147 0.23224 0.51518 0.25343 0.51485 0.25017 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 O O C C C C C C C C C C H H H H H H H H H H H -0.053839 -0.301038 -0.240136 -0.005980 -0.134780 -0.334185 0.536182 -0.696584 -0.302975 -0.356017 -0.226148 -0.232214 -0.221666 0.222847 0.249359 0.200472 0.234131 0.242477 0.213712 0.217577 0.266138 0.256293 0.231391 0.234982 0.00000 -5.66008517e-01 1.09478541e+00 3.14806510e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.4387 2.7827 0.8002 3.2331 -66.3720 -83.6892 -87.4128 2.3915 -1.5277 3.0743 12.7860 -4.5312 -8.2548 2.3915 -1.5277 3.0743 -24.4353 71.9169 6.5339 -2.2936 26.1931 16.2611 -12.4582 13.2045 -4.0049 0.1914 -2279.1126 -1083.0844 -249.4671 136.9750 8.0773 134.6832 21.4418 -17.6242 9.5854 -600.1061 -478.3270 -233.9697 0.8526 9.1970 33.8535 0 -997.3672211 5.407E-9 2.332E-5 9.5061084,-3.3688492,-6.1372592,1.7779942,-1.1358171,2.2856962 C01 [X(C10H11Cl1O2)] -0.5660085 1.0947854 0.3148065 @ -0.000018097 0.000062793 0.000010893 0.000041656 0.000020156 -0.000044626 0.000013973 -0.000041808 0.000029586 -0.000053678 -0.000025790 0.000049859 0.000021293 -0.000003982 -0.000040783 -0.000011769 0.000046814 0.000019277 0.000022706 0.000059984 0.000036384 -0.000010244 0.000039138 -0.000000741 -0.000011994 -0.000073198 -0.000004738 0.000008206 -0.000019580 -0.000015047 -0.000026372 0.000031943 -0.000006907 0.000008904 -0.000001850 -0.000001076 -0.000005161 -0.000002717 -0.000004335 0.000007799 -0.000004896 0.000003750 -0.000003063 -0.000005881 0.000004588 0.000008766 -0.000007231 -0.000000930 0.000001909 -0.000008938 -0.000004136 0.000008110 -0.000020184 -0.000007141 0.000002913 -0.000005723 -0.000007738 -0.000003834 -0.000011095 0.000004484 -0.000002020 -0.000009628 -0.000005492 0.000006102 -0.000003553 0.000002365 -0.000009439 -0.000002654 -0.000010365 0.000003333 -0.000012122 -0.000007131 187.55879999999996 AuxInfo=1/0/N:8,12,13,10,11,6,4,7,9,5,1,3,2/CRV:2.3,3.3,4.3,5.3,8.3,9.3/rA:24ClOOCCCC3CC3C3C3C3C3HHHHHHHHHHH/rB:;;s2;s2s3;s3s4;s5;s4;s1s7;s7;s9;s10;s11s12;s4;s5;s6;s6;s8;s8;s8;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000252571 EM64L-G09RevD.01 15-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C10H11ClO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 187.55879999999996 0 1 AuxInfo=1/0/N:8,12,13,10,11,6,4,7,9,5,1,3,2/CRV:2.3,3.3,4.3,5.3,8.3,9.3/rA:24ClOOCCCC3CC3C3C3C3C3HHHHHHHHHHH/rB:;;s2;s2s3;s3s4;s5;s4;s1s7;s7;s9;s10;s11s12;s4;s5;s6;s6;s8;s8;s8;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31065.inp" -scrdir="/scratch/" chk=000252571-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 000252571 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 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 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 (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| 0.000211 0.000064 0.078185 0.027647 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.482588e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 879.6252361131 160 368 160 52 52 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 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 0 187.55879999999996 AuxInfo=1/0/N:8,12,13,10,11,6,4,7,9,5,1,3,2/CRV:2.3,3.3,4.3,5.3,8.3,9.3/rA:24ClOOCCCC3CC3C3C3C3C3HHHHHHHHHHH/rB:;;s2;s2s3;s3s4;s5;s4;s1s7;s7;s9;s10;s11s12;s4;s5;s6;s6;s8;s8;s8;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.562170 0.000000 3.475376 2.374583 0.000000 5.449078 1.496514 2.361668 0.000000 3.137708 1.467773 1.491903 2.397008 0.000000 4.899579 2.356773 1.477565 1.540409 2.365151 0.000000 2.819610 2.454323 2.493945 3.545307 1.523531 3.293661 0.000000 6.778234 2.453378 3.746723 1.525618 3.671060 2.606446 4.497348 0.000000 1.832061 3.769278 3.250649 4.822239 2.562085 4.354418 1.414167 5.878353 0.000000 4.121663 2.797908 3.455274 3.832576 2.563117 3.740384 1.417171 4.314550 2.418951 0.000000 2.777205 4.914253 4.516718 5.989242 3.869390 5.476561 2.474186 6.869233 1.407452 2.823738 0.000000 4.631513 4.202209 4.663100 5.212579 3.864527 4.991997 2.464704 5.569980 2.799939 1.411303 2.447441 0.000000 4.100554 5.082938 5.096812 6.146196 4.375630 5.737844 2.852411 6.732428 2.429981 2.445936 1.413606 1.413470 0.000000 5.733040 2.123017 2.743132 1.109023 2.874613 2.183755 4.260832 2.186793 5.424076 4.761048 6.698454 6.165421 7.009406 0.000000 2.771603 2.132200 2.074912 3.068709 1.104545 3.181450 2.188602 4.434923 2.779638 3.402716 4.158196 4.599061 4.901279 3.186943 0.000000 5.203280 2.790411 2.144393 2.198317 2.829018 1.109383 3.262074 2.744034 4.332669 3.349535 5.232992 4.437327 5.269584 3.099862 3.830849 0.000000 5.497314 3.325586 2.080234 2.230537 3.279823 1.100838 4.285861 3.155762 5.207870 4.808764 6.345191 6.014643 6.689042 2.465542 3.912920 1.815395 0.000000 7.242758 2.695366 4.479667 2.172223 4.110537 3.541662 4.946402 1.103143 6.343477 4.715164 7.329886 5.956559 7.159038 2.532099 4.719807 3.765728 4.116857 0.000000 7.543112 3.423706 4.271230 2.173540 4.505673 2.936435 5.409771 1.105452 6.748486 5.274430 7.757795 6.497731 7.643010 2.530249 5.239311 3.087464 3.111393 1.788263 0.000000 6.808420 2.719684 3.963626 2.178715 3.819011 2.835021 4.274656 1.104403 5.657179 3.780370 6.465952 4.883003 6.132931 3.106593 4.747620 2.530862 3.533961 1.789881 1.794948 0.000000 4.972873 2.378295 3.592156 3.269131 2.735317 3.477388 2.154396 3.434421 3.402353 1.094096 3.917179 2.187802 3.444995 4.266371 3.667144 3.056071 4.561687 3.769038 4.423604 2.819279 0.000000 2.880772 5.887356 5.278230 6.946624 4.734259 6.355375 3.457092 7.903362 2.172585 3.917373 1.093769 3.445230 2.187815 7.589772 4.863351 6.155474 7.147035 8.373899 8.770537 7.531335 5.010609 0.000000 5.726556 4.819040 5.511669 5.738347 4.737558 5.613647 3.452447 5.819112 3.895019 2.175603 3.440621 1.095130 2.179430 6.751660 5.533966 4.932170 6.632471 6.149050 6.719128 4.988382 2.523854 4.353933 0.000000 4.950178 6.146992 6.154566 7.197116 5.470790 6.762339 3.947626 7.702421 3.422236 3.442126 2.173096 2.184560 1.095230 8.084921 5.976774 6.219410 7.693857 8.118468 8.600866 7.029035 4.358315 2.515962 2.519833 0.000000 C10H11ClO2 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 0 187.55879999999996 AuxInfo=1/0/N:8,12,13,10,11,6,4,7,9,5,1,3,2/CRV:2.3,3.3,4.3,5.3,8.3,9.3/rA:24ClOOCCCC3CC3C3C3C3C3HHHHHHHHHHH/rB:;;s2;s2s3;s3s4;s5;s4;s1s7;s7;s9;s10;s11s12;s4;s5;s6;s6;s8;s8;s8;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 1.1127807 0.4930260 0.3720536 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= 27333 LenC2= 5072 LenP2D= 17151. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 7.94D-04 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= 156 156 157 157 157 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -997.159186910586 -997.200235910199 -0.041048999613 -997.342526381453 -0.142290471254 -997.345529499677 -0.003003118224 -997.366411742629 -0.020882242952 -997.367031102320 -0.000619359691 -997.367071773757 -0.000040671437 -997.367080534912 -0.000008761155 -997.367200323308 -0.000119788396 -997.367200268315 0.000000054993 -997.367200535727 -0.000000267412 -997.367200618574 -0.000000082846 -997.367200622687 -0.000000004113 -997.367200622964 -0.000000000277 -997.367200622970 -0.000000000006 -997.367200623002 -0.000000000033 -997.367200623 16 9.934296984387e+02 -4.105915969120e+03 1.235493833945e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=85137782. IVT= 97582 IEndB= 97582 NGot= 939524096 MDV= 856472875 LenX= 856472875 LenY= 856446834 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= 939523692 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=85047408. 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= 7.49D-15 1.33D-09 XBig12= 2.43D+02 6.80D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 7.49D-15 1.33D-09 XBig12= 4.87D+01 1.45D+00. 72 vectors produced by pass 2 Test12= 7.49D-15 1.33D-09 XBig12= 4.70D-01 8.77D-02. 72 vectors produced by pass 3 Test12= 7.49D-15 1.33D-09 XBig12= 3.40D-04 1.59D-03. 50 vectors produced by pass 4 Test12= 7.49D-15 1.33D-09 XBig12= 3.70D-08 2.11D-05. 3 vectors produced by pass 5 Test12= 7.49D-15 1.33D-09 XBig12= 2.88D-12 1.61D-07. 2 vectors produced by pass 6 Test12= 7.49D-15 1.33D-09 XBig12= 1.07D-15 3.57D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 343 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 118.14 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 148.235 1.153 135.335 3.274 3.594 70.838 240.845 -5.426 266.332 11.450 7.801 115.704 (Enter /mnt/data/applications/G09/g09/l716.exe) PT984.700S 2018-02-15T23:34:46.000+01:00 -100.70158 -18.77616 -18.77432 -10.00322 -9.97003 -9.96569 -9.95311 -9.92949 -9.92226 -9.92119 -9.91682 -9.91649 -9.90197 -9.18058 -7.00627 -6.99274 -6.99222 -0.98780 -0.90028 -0.81221 -0.76005 -0.73422 -0.69394 -0.67145 -0.63778 -0.59113 -0.56027 -0.53891 -0.53382 -0.47600 -0.46526 -0.44756 -0.42696 -0.41386 -0.39768 -0.39239 -0.38595 -0.38158 -0.37740 -0.35198 -0.34654 -0.33364 -0.32969 -0.32014 -0.30007 -0.28919 -0.28022 -0.26838 -0.24014 -0.22626 -0.22026 -0.21420 -0.05629 -0.04845 -0.01613 0.04458 0.05110 0.07832 0.09180 0.09913 0.11007 0.11640 0.12427 0.12843 0.13267 0.14174 0.14619 0.15436 0.16454 0.17895 0.18445 0.19178 0.20452 0.20900 0.22363 0.23235 0.24842 0.25701 0.26495 0.27328 0.28755 0.29849 0.30578 0.32126 0.33282 0.34293 0.34344 0.34925 0.35744 0.36279 0.36671 0.37468 0.38525 0.38811 0.39707 0.40357 0.42314 0.43019 0.43940 0.46092 0.46696 0.48863 0.50723 0.52940 0.54137 0.55647 0.60305 0.61224 0.62556 0.68317 0.69494 0.71262 0.74067 0.76957 0.80555 0.82726 0.83433 0.87038 0.87550 0.91263 0.92043 0.93167 0.96683 0.98663 0.99953 1.00704 1.01633 1.04174 1.05322 1.07243 1.09235 1.11490 1.12008 1.14638 1.17260 1.20395 1.24202 1.29186 1.30600 1.33681 1.46272 1.68103 1.81095 5.88554 5.91554 5.93590 8.84839 22.27404 22.45526 22.50997 22.55568 22.57448 22.58040 22.62004 22.65436 22.67549 22.77195 41.51211 41.55868 217.75449 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 O O C C C C C C C C C C H H H H H H H H H H H -0.053866 -0.301012 -0.240098 -0.006103 -0.134861 -0.334192 0.536294 -0.696461 -0.303032 -0.356019 -0.226135 -0.232253 -0.221636 0.222910 0.249427 0.200477 0.234145 0.242441 0.213679 0.217561 0.266079 0.256288 0.231397 0.234972 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Cl O O C C C C C C C C C C -0.053866 -0.301012 -0.240098 0.216807 0.114566 0.100430 0.536294 -0.022781 -0.303032 -0.089941 0.030153 -0.000856 0.013336 0.00000 -7.30633933e-01 9.81802481e-01 3.47334312e-01 1.48234869e+02 1.15269327e+00 1.35335457e+02 3.27360813e+00 3.59432910e+00 7.08383866e+01 -12.3532 -9.2595 -5.2134 -0.0028 -0.0011 -0.0011 23.5187 38.6453 92.5247 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 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 23.1469 38.3289 92.5149 140.3082 164.6001 201.2827 209.0505 251.6558 290.3733 332.9536 389.3099 410.6195 449.5210 462.4577 529.1839 576.9073 603.7880 672.6323 696.2280 723.0669 760.7141 804.5191 819.4164 850.2990 880.2021 884.9443 917.1309 958.5467 958.7612 992.0354 1004.4879 1026.1042 1038.8057 1073.7394 1116.4882 1125.0194 1144.7436 1168.7046 1187.3162 1199.0080 1246.9903 1259.5060 1295.9083 1301.4896 1325.1219 1360.8213 1381.3008 1394.8856 1425.1307 1454.6334 1461.5069 1466.0929 1478.4189 1576.8034 1604.4968 2974.0554 2988.9049 2992.2177 3033.4177 3087.7420 3099.2166 3103.4085 3136.0613 3152.4243 3166.7272 3175.8462 4.2389 4.7300 3.7330 4.6505 5.7937 4.2499 1.1324 4.7228 3.2244 4.5857 8.4716 4.6396 2.9360 2.9832 4.1772 3.7206 5.8533 6.8831 7.1437 5.0667 1.2757 3.4952 3.5432 5.0139 1.5422 1.9435 2.9784 1.5616 1.6227 1.3600 5.3136 4.5916 2.0653 2.5677 1.6897 1.6623 1.9599 1.0682 1.3991 1.7808 1.3554 1.4920 1.2856 1.1637 1.3936 1.5951 5.4800 1.2560 2.1594 2.5484 1.0680 1.0826 1.0491 6.3872 7.2549 1.0720 1.0798 1.0363 1.0870 1.0991 1.0995 1.0997 1.0859 1.0908 1.0942 1.0998 0.0013 0.0041 0.0188 0.0539 0.0925 0.1014 0.0292 0.1762 0.1602 0.2995 0.7565 0.4609 0.3495 0.3759 0.6892 0.7296 1.2572 1.8348 2.0402 1.5608 0.4349 1.3329 1.4017 2.1359 0.7040 0.8967 1.4760 0.8454 0.8788 0.7886 3.1589 2.8484 1.3131 1.7442 1.2410 1.2396 1.5132 0.8596 1.1621 1.5084 1.2418 1.3945 1.2721 1.1614 1.4418 1.7404 6.1603 1.4398 2.5840 3.1770 1.3441 1.3710 1.3511 9.3566 11.0041 5.5868 5.6834 5.4667 5.8932 6.1741 6.2225 6.2404 6.2921 6.3866 6.4650 6.5353 2.6729 1.4606 0.9224 2.9729 0.4775 4.9855 0.3982 3.8650 0.4203 2.4372 8.8454 3.3540 3.4103 7.5228 1.9267 6.8577 14.4439 18.1083 7.3030 5.9937 100.6993 13.1341 19.3767 32.9449 7.6829 1.9860 7.3350 1.4501 17.5172 4.3944 138.1677 55.3070 2.4217 86.2110 12.8087 2.6793 7.2844 5.3062 14.2987 17.0610 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