Gaussian 09 GINC-KIMIK2027 CBGUSER 000234113 EM64L-G09RevD.01 18-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 239.05579999999986 0 1 AuxInfo=1/0/N:13,14,15,16,9,10,11,12,5,6,3,4,7,8,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:26ClClC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s3;s4s5;s1s3;s2s4;s3;s4;s7;s8;s9;s10;s11s13;s12s14;s5;s6;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16807.inp" -scrdir="/scratch/" chk=000234113.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 000234113 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 35 35 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 12.0000000 12.0000000 12.0000000 12.0000000 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 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 2 3 3 3 4 4 4 5 5 6 7 8 9 9 10 10 11 11 12 12 13 13 14 14 15 16 7 8 5 7 9 6 8 10 6 17 18 11 12 13 19 14 20 15 21 16 22 15 23 16 24 25 26 1.7257 1.7257 1.4693 1.4053 1.4059 1.4693 1.4053 1.4059 1.3407 1.0953 1.0953 1.396 1.3959 1.3969 1.0901 1.397 1.0901 1.3978 1.09 1.3978 1.09 1.3992 1.0895 1.3992 1.0895 1.0892 1.0892 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 7 6 6 8 3 3 6 4 4 5 1 1 3 2 2 4 3 3 13 4 4 14 7 7 15 8 8 16 9 9 15 10 10 16 11 11 13 12 12 14 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 7 9 9 8 10 10 6 17 17 5 18 18 3 11 11 4 12 12 13 19 19 14 20 20 15 21 21 16 22 22 15 23 23 16 24 24 13 25 25 14 26 26 120.7259 121.4106 117.8589 120.7254 121.4125 117.8575 123.1787 115.1517 121.663 123.1816 115.1501 121.6617 119.419 118.4213 122.1581 119.4152 118.4225 122.1607 120.5965 119.4599 119.9426 120.5971 119.4621 119.9399 118.9386 120.3937 120.6677 118.9372 120.3972 120.6656 120.3947 119.7587 119.8466 120.3949 119.7556 119.8495 120.0526 119.8244 120.123 120.0521 119.8217 120.1262 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 9 9 5 5 9 9 5 5 7 7 8 8 10 10 6 6 10 10 6 6 8 8 3 3 17 17 1 1 3 3 2 2 4 4 3 3 19 19 4 4 20 20 7 7 21 21 8 8 22 22 9 9 23 23 10 10 24 24 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 5 5 5 5 7 7 7 7 9 9 9 9 6 6 6 6 8 8 8 8 10 10 10 10 6 6 6 6 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 16 6 17 6 17 1 11 1 11 13 19 13 19 5 18 5 18 2 12 2 12 14 20 14 20 4 18 4 18 15 21 15 21 16 22 16 22 15 23 15 23 16 24 16 24 13 25 13 25 14 26 14 26 11 25 11 25 12 26 12 26 136.5116 -42.5679 -44.2845 136.636 -0.9729 179.4924 179.7956 0.261 -179.2946 0.3423 -0.0687 179.5682 136.5213 -42.5559 -44.2778 136.645 -0.9758 179.4849 179.7956 0.2562 -179.2886 0.348 -0.0656 179.571 179.6043 -1.3771 -1.3746 177.644 -179.8165 0.1289 -0.2774 179.668 -179.8185 0.1288 -0.2748 179.6725 -0.1009 179.9349 -179.736 0.2998 -0.1003 179.9338 -179.7352 0.299 0.0987 -179.9267 -179.8466 0.128 0.0999 -179.9239 -179.8472 0.1289 0.0863 -179.8882 -179.9495 0.076 0.0835 -179.8926 -179.9507 0.0732 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 139 156 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7750 NPrTT= 38590 LenC2= 6737 LenP2D= 21692. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 7.16D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 139 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00083 0.01172 0.01742 0.01839 0.01958 0.02011 0.02029 0.02058 0.02066 0.02078 0.02081 0.02103 0.02108 0.02108 0.02115 0.02116 0.02120 0.02126 0.02131 0.02132 0.02220 0.02389 0.02694 0.13653 0.15998 0.16000 0.16000 0.16000 0.16000 0.16000 0.16007 0.16030 0.16059 0.17419 0.19352 0.22000 0.22001 0.22005 0.22488 0.22737 0.23905 0.24480 0.25000 0.25004 0.25927 0.27945 0.32965 0.34207 0.34375 0.34805 0.34807 0.34809 0.34859 0.34869 0.34881 0.34900 0.34942 0.35825 0.37148 0.41516 0.41540 0.41664 0.42061 0.44998 0.45039 0.45340 0.45463 0.45954 0.46173 0.46224 0.50044 0.57583 RFO step: Lambda=-4.26623477D-09. 1 2 0.00012072 0.00000001 0.00000015 0.00000015 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 R26 R27 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 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 3.47120 3.47120 2.77686 2.69353 2.70267 2.77686 2.69353 2.70267 2.59003 2.07114 2.07114 2.65814 2.65814 2.65639 2.06857 2.65639 2.06857 2.66817 2.06655 2.66817 2.06655 2.67582 2.06928 2.67582 2.06928 2.06881 2.06881 2.12168 2.14317 2.01834 2.12167 2.14317 2.01834 2.19692 2.00222 2.08404 2.19693 2.00222 2.08404 2.09955 2.03169 2.15195 2.09955 2.03169 2.15195 2.13153 2.07316 2.07850 2.13153 2.07316 2.07849 2.08067 2.09273 2.10978 2.08067 2.09273 2.10978 2.09785 2.09017 2.09517 2.09785 2.09017 2.09517 2.08603 2.08983 2.10732 2.08603 2.08983 2.10732 -3.14069 0.00076 0.00097 -3.14077 0.00015 -3.14156 -3.14151 -0.00003 3.14151 0.00001 -0.00002 -3.14152 -3.14067 0.00075 0.00096 -3.14080 0.00004 3.14155 -3.14159 -0.00008 3.14159 0.00008 0.00003 -3.14148 -3.14159 0.00018 0.00015 -3.14127 3.14155 -0.00003 0.00006 -3.14152 3.14159 0.00000 0.00007 -3.14151 0.00002 -3.14152 3.14152 -0.00002 0.00001 -3.14153 3.14152 -0.00002 -0.00005 3.14156 3.14153 -0.00005 -0.00003 3.14157 3.14156 -0.00003 0.00001 3.14159 3.14155 -0.00006 -0.00001 3.14158 3.14152 -0.00007 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00002 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 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -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 0.00000 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 0.00000 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 0.00000 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 0.00008 0.00008 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00002 -0.00004 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00003 -0.00001 -0.00001 0.00003 -0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00002 -0.00003 0.00004 -0.00002 -0.00002 0.00004 -0.00002 0.00002 0.00000 -0.00002 0.00002 0.00000 -0.00004 0.00003 0.00001 -0.00004 0.00003 0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00008 0.00006 0.00010 0.00008 0.00009 0.00004 0.00007 0.00002 0.00001 0.00005 0.00003 0.00006 0.00007 0.00005 0.00009 0.00007 0.00009 0.00004 0.00007 0.00002 0.00001 0.00005 0.00003 0.00006 0.00005 0.00007 0.00007 0.00009 -0.00010 -0.00006 -0.00006 -0.00001 -0.00010 -0.00006 -0.00005 -0.00001 -0.00005 -0.00002 -0.00009 -0.00005 -0.00005 -0.00001 -0.00008 -0.00005 0.00004 0.00003 -0.00001 -0.00002 0.00003 0.00002 -0.00001 -0.00002 0.00002 0.00003 -0.00002 -0.00001 0.00001 0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00004 -0.00002 -0.00002 0.00003 -0.00002 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00000 -0.00003 0.00002 0.00001 -0.00003 0.00002 0.00001 0.00000 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00003 -0.00002 0.00000 0.00003 -0.00002 -0.00004 -0.00001 -0.00004 -0.00001 -0.00005 0.00001 -0.00006 0.00000 0.00001 -0.00002 0.00001 -0.00002 -0.00007 -0.00003 -0.00006 -0.00003 -0.00004 0.00002 -0.00005 0.00002 0.00000 -0.00003 0.00000 -0.00002 0.00006 0.00003 0.00003 -0.00001 0.00004 0.00001 -0.00002 -0.00005 0.00004 0.00000 -0.00003 -0.00006 -0.00001 -0.00005 0.00002 -0.00002 -0.00001 -0.00005 0.00001 -0.00002 0.00002 0.00000 0.00005 0.00004 0.00002 0.00000 0.00005 0.00004 0.00000 0.00001 0.00003 0.00005 0.00000 0.00001 0.00004 0.00005 0.00008 0.00008 0.00004 -0.00003 0.00000 0.00004 -0.00002 0.00000 -0.00004 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00002 -0.00001 0.00005 -0.00003 -0.00001 -0.00003 0.00001 0.00002 -0.00003 0.00001 0.00002 -0.00001 -0.00004 0.00006 -0.00001 -0.00004 0.00005 -0.00002 0.00003 -0.00001 -0.00002 0.00003 0.00000 -0.00004 0.00003 0.00001 -0.00004 0.00003 0.00001 0.00002 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00000 0.00003 -0.00003 0.00000 0.00003 -0.00003 0.00003 0.00005 0.00006 0.00007 0.00004 0.00005 0.00001 0.00003 0.00002 0.00002 0.00004 0.00005 0.00001 0.00002 0.00003 0.00004 0.00004 0.00006 0.00002 0.00004 0.00001 0.00002 0.00003 0.00004 0.00011 0.00010 0.00010 0.00009 -0.00006 -0.00005 -0.00008 -0.00006 -0.00006 -0.00005 -0.00008 -0.00007 -0.00006 -0.00006 -0.00007 -0.00007 -0.00006 -0.00006 -0.00007 -0.00007 0.00005 0.00003 0.00004 0.00002 0.00005 0.00003 0.00004 0.00002 0.00001 0.00004 0.00001 0.00004 0.00001 0.00004 0.00002 0.00004 3.47129 3.47129 2.77690 2.69350 2.70267 2.77690 2.69350 2.70267 2.58999 2.07114 2.07114 2.65813 2.65813 2.65640 2.06858 2.65640 2.06858 2.66817 2.06654 2.66817 2.06654 2.67582 2.06928 2.67582 2.06928 2.06881 2.06881 2.12172 2.14314 2.01833 2.12172 2.14314 2.01833 2.19690 2.00223 2.08406 2.19689 2.00223 2.08406 2.09954 2.03164 2.15200 2.09954 2.03164 2.15200 2.13151 2.07319 2.07849 2.13151 2.07319 2.07849 2.08063 2.09276 2.10980 2.08063 2.09276 2.10980 2.09787 2.09017 2.09514 2.09787 2.09017 2.09514 2.08604 2.08986 2.10729 2.08604 2.08986 2.10729 -3.14066 0.00080 0.00103 -3.14069 0.00019 -3.14150 -3.14150 0.00000 3.14153 0.00004 0.00003 -3.14147 -3.14067 0.00077 0.00099 -3.14075 0.00009 -3.14157 -3.14157 -0.00004 -3.14159 0.00009 0.00007 -3.14144 -3.14148 0.00027 0.00025 -3.14118 3.14149 -0.00008 -0.00001 -3.14158 3.14152 -0.00005 0.00000 -3.14158 -0.00004 -3.14158 3.14145 -0.00009 -0.00005 -3.14159 3.14146 -0.00009 0.00000 3.14159 3.14157 -0.00003 0.00002 -3.14159 -3.14158 -0.00001 0.00003 -3.14156 3.14157 -0.00002 0.00000 -3.14157 3.14154 -0.00003 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000004 0.000561 0.000121 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.093986e-09 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 R26 R27 1 2 3 3 3 4 4 4 5 5 6 7 8 9 9 10 10 11 11 12 12 13 13 14 14 15 16 7 8 5 7 9 6 8 10 6 17 18 11 12 13 19 14 20 15 21 16 22 15 23 16 24 25 26 1.8369 1.8369 1.4695 1.4254 1.4302 1.4695 1.4254 1.4302 1.3706 1.096 1.096 1.4066 1.4066 1.4057 1.0946 1.4057 1.0946 1.4119 1.0936 1.4119 1.0936 1.416 1.095 1.416 1.095 1.0948 1.0948 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 7 6 6 8 3 3 6 4 4 5 1 1 3 2 2 4 3 3 13 4 4 14 7 7 15 8 8 16 9 9 15 10 10 16 11 11 13 12 12 14 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 7 9 9 8 10 10 6 17 17 5 18 18 3 11 11 4 12 12 13 19 19 14 20 20 15 21 21 16 22 22 15 23 23 16 24 24 13 25 25 14 26 26 121.5632 122.7944 115.6424 121.5629 122.7948 115.6423 125.8745 114.719 119.4065 125.8746 114.7189 119.4066 120.2954 116.4071 123.2975 120.2952 116.4072 123.2976 122.1278 118.7832 119.089 122.1278 118.7834 119.0888 119.2137 119.9046 120.8817 119.2137 119.9046 120.8817 120.1977 119.7581 120.0442 120.1977 119.7581 120.0442 119.5209 119.7384 120.7407 119.5208 119.7385 120.7407 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 9 9 5 5 9 9 5 5 7 7 8 8 10 10 6 6 10 10 6 6 8 8 3 3 17 17 1 1 3 3 2 2 4 4 3 3 19 19 4 4 20 20 7 7 21 21 8 8 22 22 9 9 23 23 10 10 24 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 5 5 5 5 7 7 7 7 9 9 9 9 6 6 6 6 8 8 8 8 10 10 10 10 6 6 6 6 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 6 17 6 17 1 11 1 11 13 19 13 19 5 18 5 18 2 12 2 12 14 20 14 20 4 18 4 18 15 21 15 21 16 22 16 22 15 23 15 23 16 24 16 24 13 25 13 25 14 26 14 26 11 25 11 25 12 26 12 -179.9484 0.0434 0.0556 -179.9526 0.0086 -179.9979 -179.9951 -0.0016 179.9954 0.0006 -0.0009 -179.9956 -179.9473 0.0432 0.055 -179.9545 0.0025 -180.0023 -179.9996 -0.0044 -180.0002 0.0044 0.0019 -179.9935 -179.9999 0.0101 0.0087 -179.9814 179.9974 -0.0019 0.0037 -179.9957 179.9997 -0.0001 0.0043 -179.9955 0.0013 -179.9956 179.996 -0.0009 0.0006 -179.9962 179.9959 -0.0009 -0.0031 179.9979 179.9962 -0.0028 -0.0016 -180.0015 -180.0018 -0.0017 0.0007 -180.0003 179.9977 -0.0034 -0.0008 -180.0008 179.996 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.05579999999986 AuxInfo=1/0/N:13,14,15,16,9,10,11,12,5,6,3,4,7,8,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:26ClClC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s3;s4s5;s1s3;s2s4;s3;s4;s7;s8;s9;s10;s11s13;s12s14;s5;s6;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.051016 0.000000 2.708420 5.043906 0.000000 5.044043 2.708374 3.839898 0.000000 3.013387 4.146210 1.469317 2.472308 0.000000 4.146264 3.013268 2.472312 1.469274 1.340673 0.000000 1.725711 5.894218 1.405338 4.896388 2.498779 3.635644 0.000000 5.894394 1.725715 4.896389 1.405340 3.635675 2.498737 5.864537 0.000000 4.001187 5.522701 1.405945 4.490091 2.507749 3.064259 2.407955 5.508237 0.000000 5.522909 4.001113 4.490127 1.405908 3.064246 2.507703 5.508307 2.407907 5.167041 0.000000 2.686988 6.985836 2.451938 6.191447 3.792323 4.845248 1.395951 7.127341 2.806009 6.834074 0.000000 6.986130 2.686980 6.191469 2.451942 4.845297 3.792267 7.127401 1.395918 6.833982 2.805999 8.432241 0.000000 4.499584 6.669585 2.434631 5.867275 3.787346 4.421468 2.773966 6.830899 1.396935 6.554331 2.422904 8.180686 0.000000 6.669924 4.499546 5.867359 2.434628 4.421513 3.787320 6.831048 2.773925 6.554337 1.396960 8.180850 2.422897 7.945011 0.000000 3.985715 7.323383 2.820493 6.596584 4.289681 5.157074 2.406380 7.542648 2.426351 7.277958 1.397757 8.895229 1.399230 8.666807 0.000000 7.323761 3.985724 6.596653 2.820500 5.157137 4.289644 7.542787 2.406360 7.277912 2.426349 8.895344 1.397787 8.666724 1.399200 9.391289 0.000000 2.757088 4.740028 2.174062 2.736078 1.095293 2.130421 2.777746 3.952771 3.356846 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6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 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 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 0.74381 1.22405 0.97445 1.00951 1.08844 0.92256 1.80102 1.79507 1.79294 0.22696 0.22777 0.22787 0.90688 0.82777 0.80134 0.88941 0.79293 0.74969 0.74381 1.22405 0.97445 1.00951 1.08844 0.92256 1.80103 1.79500 1.79300 0.22696 0.22778 0.22787 0.90704 0.82686 0.80209 0.88966 0.79128 0.75110 1.17432 0.81386 0.75630 0.37931 0.91786 0.84752 0.85666 -0.14421 -0.05114 -0.05486 1.17432 0.81386 0.75630 0.37926 0.91788 0.84800 0.85620 -0.14452 -0.05266 -0.05305 1.17436 0.81395 0.75336 0.52112 0.90912 0.76667 0.95029 0.02045 0.25131 0.12995 1.17436 0.81395 0.75336 0.52110 0.90913 0.76676 0.95022 0.02042 0.25134 0.12991 1.17436 0.81382 0.74667 0.68156 0.94412 0.83587 0.82049 0.10914 0.12287 0.11267 1.17436 0.81382 0.74667 0.68154 0.94428 0.83559 0.82062 0.10912 0.12177 0.11376 1.17437 0.81397 0.75436 0.54122 0.93338 0.84774 0.84311 0.10311 0.19729 0.18380 1.17437 0.81397 0.75436 0.54122 0.93346 0.84827 0.84250 0.10327 0.19676 0.18417 1.17435 0.81405 0.75336 0.50472 0.90892 0.85888 0.86283 0.02342 0.17860 0.15402 1.17435 0.81405 0.75336 0.50473 0.90901 0.85944 0.86219 0.02354 0.17801 0.15450 1.17437 0.81412 0.75458 0.51153 0.92059 0.84695 0.85732 0.00266 0.17342 0.19083 1.17437 0.81412 0.75458 0.51153 0.92060 0.84761 0.85666 0.00245 0.17322 0.19125 1.17439 0.81414 0.75653 0.51767 0.94488 0.83249 0.84254 0.14638 0.09736 0.09593 1.17439 0.81414 0.75653 0.51767 0.94494 0.83302 0.84196 0.14631 0.09639 0.09699 0.51323 0.22494 0.51322 0.22495 0.51770 0.22655 0.51771 0.22654 0.51418 0.23044 0.51418 0.23043 0.51821 0.24769 0.51820 0.24769 0.51792 0.24473 0.51792 0.24473 -0.0012 1.9209 -0.0038 1.9210 -85.8866 -107.6198 -106.4609 0.0278 5.4464 0.0104 14.1025 -7.6307 -6.4718 0.0278 5.4464 0.0104 -0.0175 30.3282 -0.7584 0.0629 8.1831 -0.2327 -0.0719 19.2024 -0.1724 20.4498 -4993.0586 -770.6902 -1096.0347 -0.5581 359.6447 -1.2038 0.1846 335.6233 -0.0502 -1114.9613 -1166.2561 -289.7845 -0.0055 134.7347 -0.4649 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.05579999999986 AuxInfo=1/0/N:13,14,15,16,9,10,11,12,5,6,3,4,7,8,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:26ClClC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s3;s4s5;s1s3;s2s4;s3;s4;s7;s8;s9;s10;s11s13;s12s14;s5;s6;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.629935 0.000000 2.836781 5.355261 0.000000 5.355285 2.836776 3.903406 0.000000 3.138970 4.493780 1.469450 2.529478 0.000000 4.493797 3.138955 2.529476 1.469452 1.370584 0.000000 1.836882 6.759930 1.425355 5.054667 2.526578 3.810333 0.000000 6.759950 1.836881 5.054659 1.425353 3.810330 2.526573 6.318696 0.000000 4.134489 5.181704 1.430191 4.517639 2.545837 3.048635 2.416908 5.381234 0.000000 5.181746 4.134485 4.517651 1.430192 3.048649 2.545845 5.381257 2.416905 5.447251 0.000000 2.766045 7.771538 2.492310 6.351912 3.833485 5.018338 1.406627 7.544825 2.818785 6.769856 0.000000 7.771568 2.766047 6.351909 2.492310 5.018340 3.833484 7.544832 1.406627 6.769836 2.818784 8.824974 0.000000 4.631819 6.424563 2.481889 5.922796 3.837520 4.453502 2.796182 6.765001 1.405703 6.817723 2.443119 8.160401 0.000000 6.424610 4.631817 5.922807 2.481890 4.453515 3.837526 6.765025 2.796181 6.817721 1.405703 8.160423 2.443118 8.200130 0.000000 4.094403 7.627385 2.878541 6.720547 4.347866 5.279086 2.431221 7.738572 2.446090 7.395032 1.411936 9.098346 1.415985 8.800548 0.000000 7.627428 4.094404 6.720553 2.878542 5.279095 4.347869 7.738589 2.431221 7.395021 2.446090 9.098359 1.411935 8.800538 1.415985 9.574289 0.000000 2.578308 5.222748 2.169662 2.779869 1.095999 2.134208 2.682797 4.193136 3.483292 2.742222 4.088203 5.200341 4.651284 4.099206 4.898818 5.162555 0.000000 5.222761 2.578285 2.779867 2.169663 2.134209 1.096000 4.193138 2.682788 2.742207 3.483297 5.200336 4.088195 4.099189 4.651286 5.162541 4.898816 3.103807 0.000000 5.013136 4.264575 2.179748 4.132461 2.766935 2.737438 3.415130 4.744475 1.094642 5.277148 3.913344 6.151095 2.161115 6.569694 3.431790 6.947408 3.840216 2.068767 0.000000 4.264626 5.013133 4.132484 2.179750 2.737460 2.766948 4.744509 3.415129 5.277162 1.094642 6.151129 3.913343 6.569711 2.161112 6.947434 3.431789 2.068791 3.840228 5.331104 0.000000 2.855222 8.808177 3.471787 7.224515 4.696229 5.959302 2.169863 8.478396 3.912215 7.493973 1.093571 9.714567 3.441778 8.854608 2.185059 9.883714 4.756685 6.230519 5.006821 6.765423 0.000000 8.808204 2.855225 7.224507 3.471786 5.959301 4.696225 8.478398 2.169863 7.493947 3.912214 9.714561 1.093571 8.854578 3.441778 9.883693 2.185059 6.230522 4.756673 6.765384 5.006820 10.642233 0.000000 5.726777 6.610495 3.466454 6.556590 4.713042 5.110123 3.891173 7.225545 2.168652 7.584206 3.436935 8.632166 1.095014 8.933584 2.180977 9.405511 5.613290 4.549137 2.481388 7.445813 4.351724 9.223757 0.000000 6.610551 5.726775 6.556605 3.466454 5.110138 4.713049 7.225576 3.891172 7.584208 2.168652 8.632196 3.436935 8.933591 1.095014 9.405530 2.180978 4.549158 5.613294 7.445800 2.481384 9.223797 4.351724 9.735191 0.000000 4.939387 8.590035 3.973300 7.804474 5.442587 6.355793 3.423827 8.793115 3.441561 8.489447 2.173841 10.163318 2.188217 9.895027 1.094769 10.663660 5.972729 6.182389 4.338570 8.029075 2.516309 10.925895 2.523829 10.492672 0.000000 8.590081 4.939389 7.804480 3.973301 6.355802 5.442591 8.793135 3.423828 8.489436 3.441561 10.163333 2.173842 9.895016 2.188217 10.663661 1.094769 6.182403 5.972726 8.029049 4.338568 10.925919 2.516310 10.492652 2.523829 11.754036 0.000000 0.7402980 0.2046197 0.1603099 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= 190 190 190 190 190 MxSgAt= 26 MxSgA2= 26. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F 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= 7750 NPrTT= 38590 LenC2= 6680 LenP2D= 21478. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 7.11D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 188 188 188 188 188 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1458.38179562961 -1458.45259772936 -0.070802099748 -1458.63457695415 -0.181979224788 -1458.63941582059 -0.004838866438 -1458.67222590750 -0.032810086912 -1458.67264596767 -0.000420060167 -1458.67266981789 -0.000023850221 -1458.67268443471 -0.000014616824 -1458.67287131005 -0.000186875342 -1458.67287136409 -0.000000054039 -1458.67287141352 -0.000000049427 -1458.67287160961 -0.000000196095 -1458.67287162087 -0.000000011259 -1458.67287162101 -0.000000000136 -1458.67287162103 -0.000000000022 -1458.67287162104 -0.000000000011 -1458.67287162 16 1.454137226838e+03 -5.744055059214e+03 1.677805602650e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329261. IVT= 136202 IEndB= 136202 NGot= 939524096 MDV= 753017424 LenX= 753017424 LenY= 752978567 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.86073330e-04 7.55758854e-01 -1.49036639e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 17 17 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.016402806 -0.029269734 0.033063258 -0.016358735 -0.029423749 -0.032953997 0.008292696 0.001872859 0.000901827 -0.008278617 0.001845750 -0.000912956 -0.017021609 0.003280385 0.012566417 0.016989298 0.003252114 -0.012592650 -0.013972357 0.017826009 -0.016898293 0.013926997 0.017902248 0.016813736 0.000870336 0.003432901 -0.006770037 -0.000846903 0.003471482 0.006775680 -0.005878366 -0.003588795 0.003127552 0.005906768 -0.003575255 -0.003091726 -0.003394066 0.006964616 -0.009339943 0.003357370 0.007020925 0.009321600 -0.010400882 0.000166502 -0.001983456 0.010407674 0.000169977 0.001959248 0.004764266 -0.003305393 0.000407186 -0.004757694 -0.003311378 -0.000383225 0.002806386 0.002295939 -0.000495268 -0.002815533 0.002296198 0.000488638 -0.001083333 -0.002075459 0.001739210 0.001085791 -0.002085784 -0.001735037 -0.001647071 0.002548531 -0.002602195 0.001646808 0.002557687 0.002590643 -0.004042442 -0.000139055 -0.000320299 0.004040409 -0.000129523 0.000324089 0.033063258 0.010141851 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1458.69095774047 -1458.69133442987 -0.000376689397 -1458.69133582856 -0.000001398696 -1458.69137595976 -0.000040131199 -1458.69137606919 -0.000000109423 -1458.69137596949 0.000000099693 -1458.69137617932 -0.000000209822 -1458.69137618913 -0.000000009811 -1458.69137618918 -0.000000000052 -1458.69137618923 -0.000000000057 -1458.69137618925 -0.000000000012 -1458.69137619 11 1.453230118062e+03 -5.684351757018e+03 1.648365492093e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329261. IVT= 136202 IEndB= 136202 NGot= 939524096 MDV= 753017424 LenX= 753017424 LenY= 752978567 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.707960 -100.707960 -9.973676 -9.973672 -9.940376 -9.940373 -9.925744 -9.925737 -9.923873 -9.923869 -9.922455 -9.922451 -9.920603 -9.920599 -9.919809 -9.919344 -9.187011 -9.186999 -7.012568 -7.012567 -6.999095 -6.999095 -6.998853 -6.998852 -0.818757 -0.815807 -0.766062 -0.764835 -0.742483 -0.706929 -0.678428 -0.676348 -0.655968 -0.595194 -0.566324 -0.555324 -0.539162 -0.515009 -0.473449 -0.472092 -0.438766 -0.436266 -0.419463 -0.409936 -0.400306 -0.390181 -0.387874 -0.385973 -0.365462 -0.358120 -0.352423 -0.334052 -0.327120 -0.324480 -0.311040 -0.296987 -0.295077 -0.291504 -0.275577 -0.270087 -0.254098 -0.231363 -0.229799 -0.197852 -0.099574 -0.052411 -0.051965 -0.036501 -0.023832 -0.021167 0.011301 0.087817 0.089332 0.101255 0.108570 0.112012 0.116929 0.123157 0.124855 0.131699 0.138621 0.167825 0.181631 0.182065 0.190933 0.209412 0.218278 0.223318 0.234198 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 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 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 0.74383 1.22402 0.97470 1.01004 1.08742 0.93155 1.80154 1.80239 1.78362 0.22737 0.22789 0.22889 0.90784 0.91278 0.67862 0.93619 0.98056 0.61230 0.74383 1.22402 0.97470 1.01004 1.08742 0.93155 1.80154 1.80239 1.78362 0.22737 0.22789 0.22889 0.90784 0.91278 0.67862 0.93619 0.98056 0.61230 1.17436 0.81387 0.75590 0.40925 0.91471 0.78472 0.90336 -0.15936 0.20684 -0.39035 1.17436 0.81387 0.75590 0.40925 0.91471 0.78472 0.90336 -0.15936 0.20684 -0.39035 1.17436 0.81391 0.75016 0.55325 0.90386 0.75637 0.95522 -0.00606 0.24247 0.14385 1.17436 0.81391 0.75016 0.55325 0.90385 0.75637 0.95522 -0.00606 0.24247 0.14384 1.17451 0.81380 0.74241 0.73968 0.93860 0.83179 0.75252 0.09911 0.26316 -0.03607 1.17451 0.81380 0.74241 0.73968 0.93860 0.83179 0.75252 0.09911 0.26317 -0.03608 1.17437 0.81400 0.75241 0.56359 0.93322 0.75882 0.91941 0.10159 0.23764 0.12879 1.17437 0.81400 0.75241 0.56359 0.93322 0.75882 0.91941 0.10159 0.23764 0.12879 1.17438 0.81407 0.75407 0.52344 0.90779 0.76906 0.94055 0.02546 0.23132 0.09947 1.17438 0.81407 0.75407 0.52344 0.90779 0.76906 0.94056 0.02546 0.23132 0.09947 1.17440 0.81412 0.75406 0.52914 0.91527 0.75551 0.93857 0.00165 0.24354 0.12130 1.17440 0.81412 0.75406 0.52914 0.91527 0.75551 0.93858 0.00165 0.24354 0.12130 1.17442 0.81415 0.75668 0.53184 0.94306 0.75286 0.90511 0.14296 0.24226 -0.03299 1.17442 0.81415 0.75668 0.53184 0.94306 0.75286 0.90511 0.14296 0.24226 -0.03299 0.51441 0.25324 0.51441 0.25324 0.51688 0.25012 0.51688 0.25012 0.51165 0.23131 0.51165 0.23131 0.51506 0.25160 0.51506 0.25160 0.51458 0.24800 0.51458 0.24800 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 Cl Cl C C C C C C C C C C C C C C H H H H H H H H H H -0.071554 -0.071554 0.586707 0.586704 -0.287393 -0.287387 -0.319516 -0.319515 -0.383849 -0.383850 -0.239608 -0.239608 -0.247571 -0.247570 -0.230367 -0.230367 0.232344 0.232343 0.233005 0.233005 0.257036 0.257036 0.233343 0.233343 0.237422 0.237422 0.00000 9.68057440e-06 -1.38755281e-03 -2.56691347e-06 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 -0.0035 0.0000 0.0035 -82.6450 -114.0573 -105.4249 0.0407 8.7475 0.0225 18.0640 -13.3482 -4.7158 0.0407 8.7475 0.0225 0.0463 -107.1818 -0.4502 0.0463 -25.8983 -0.1211 0.0448 -33.0623 -0.1485 2.6980 -5174.6354 -194.1047 -1974.8449 -0.2465 513.4230 -1.6014 -1.6286 595.9452 -1.3424 -1180.8073 -1291.8459 -378.5637 -0.1270 164.2737 -0.1743 0 -1458.6913762 6.795E-9 8.815E-6 13.4301782,-9.9240834,-3.5060947,0.0302281,6.5035326,0.0167211 C01 [X(C14H10Cl2)] 0.0000097 -0.0013876 -0.0000026 @ -0.000001618 -0.000000673 0.000012009 0.000002177 -0.000000216 -0.000012643 -0.000016872 -0.000001080 0.000005653 0.000015542 -0.000001261 -0.000005492 0.000031906 0.000000806 -0.000008618 -0.000030856 0.000000890 0.000009401 -0.000003574 0.000002296 -0.000034847 0.000005024 0.000002454 0.000034309 0.000007231 -0.000001373 -0.000000004 -0.000007818 -0.000001126 0.000000116 -0.000001870 -0.000001848 0.000008543 0.000001302 -0.000001729 -0.000009034 0.000003904 -0.000000642 -0.000000364 -0.000003748 -0.000001258 0.000000083 -0.000000570 0.000001911 0.000002815 0.000000348 0.000001994 -0.000002610 -0.000003341 0.000001268 -0.000001671 0.000003500 0.000001762 0.000002410 -0.000002067 -0.000001067 -0.000003490 0.000001434 -0.000001158 0.000003506 -0.000001236 -0.000001363 -0.000003823 0.000001260 -0.000001302 0.000003851 -0.000000183 0.000001817 -0.000002806 0.000000125 0.000001577 0.000002768 0.000001731 -0.000000247 -0.000007517 -0.000001731 -0.000000432 0.000007456 239.05579999999986 AuxInfo=1/0/N:13,14,15,16,9,10,11,12,5,6,3,4,7,8,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:26ClClC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s3;s4s5;s1s3;s2s4;s3;s4;s7;s8;s9;s10;s11s13;s12s14;s5;s6;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000234113 EM64L-G09RevD.01 18-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C14H10Cl2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 239.05579999999986 0 1 AuxInfo=1/0/N:13,14,15,16,9,10,11,12,5,6,3,4,7,8,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:26ClClC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s3;s4s5;s1s3;s2s4;s3;s4;s7;s8;s9;s10;s11s13;s12s14;s5;s6;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17430.inp" -scrdir="/scratch/" chk=000234113-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 000234113 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 35 35 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 12.0000000 12.0000000 12.0000000 12.0000000 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 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000088 0.000031 0.004859 0.001575 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.814042e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1124.0647462379 196 448 196 64 64 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.05579999999986 AuxInfo=1/0/N:13,14,15,16,9,10,11,12,5,6,3,4,7,8,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:26ClClC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s3;s4s5;s1s3;s2s4;s3;s4;s7;s8;s9;s10;s11s13;s12s14;s5;s6;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.629935 0.000000 2.836781 5.355261 0.000000 5.355285 2.836776 3.903406 0.000000 3.138970 4.493780 1.469451 2.529478 0.000000 4.493797 3.138954 2.529476 1.469452 1.370585 0.000000 1.836882 6.759930 1.425355 5.054667 2.526578 3.810333 0.000000 6.759949 1.836882 5.054659 1.425352 3.810330 2.526573 6.318695 0.000000 4.134489 5.181704 1.430191 4.517639 2.545837 3.048635 2.416907 5.381234 0.000000 5.181745 4.134486 4.517650 1.430192 3.048648 2.545845 5.381256 2.416905 5.447250 0.000000 2.766046 7.771538 2.492310 6.351912 3.833486 5.018339 1.406627 7.544825 2.818785 6.769856 0.000000 7.771567 2.766047 6.351909 2.492310 5.018340 3.833484 7.544832 1.406628 6.769836 2.818784 8.824974 0.000000 4.631819 6.424562 2.481889 5.922796 3.837520 4.453502 2.796182 6.765000 1.405703 6.817723 2.443119 8.160401 0.000000 6.424610 4.631818 5.922808 2.481891 4.453515 3.837526 6.765026 2.796181 6.817721 1.405704 8.160424 2.443118 8.200130 0.000000 4.094403 7.627386 2.878541 6.720547 4.347866 5.279086 2.431220 7.738571 2.446090 7.395031 1.411935 9.098346 1.415986 8.800549 0.000000 7.627428 4.094405 6.720553 2.878543 5.279095 4.347870 7.738590 2.431221 7.395022 2.446091 9.098360 1.411936 8.800538 1.415986 9.574289 0.000000 2.578308 5.222748 2.169662 2.779869 1.095999 2.134208 2.682797 4.193136 3.483293 2.742222 4.088204 5.200341 4.651285 4.099206 4.898819 5.162555 0.000000 5.222760 2.578286 2.779866 2.169663 2.134209 1.096000 4.193137 2.682788 2.742207 3.483297 5.200335 4.088196 4.099189 4.651287 5.162541 4.898816 3.103807 0.000000 5.013136 4.264575 2.179748 4.132461 2.766935 2.737438 3.415131 4.744474 1.094643 5.277148 3.913345 6.151095 2.161115 6.569694 3.431791 6.947408 3.840216 2.068766 0.000000 4.264626 5.013133 4.132484 2.179749 2.737460 2.766948 4.744509 3.415128 5.277161 1.094641 6.151129 3.913343 6.569711 2.161112 6.947434 3.431789 2.068791 3.840228 5.331103 0.000000 2.855223 8.808177 3.471787 7.224515 4.696229 5.959302 2.169863 8.478396 3.912215 7.493972 1.093571 9.714567 3.441778 8.854608 2.185058 9.883714 4.756686 6.230518 5.006822 6.765423 0.000000 8.808203 2.855225 7.224507 3.471786 5.959301 4.696225 8.478398 2.169864 7.493947 3.912214 9.714561 1.093571 8.854578 3.441778 9.883693 2.185058 6.230522 4.756674 6.765383 5.006819 10.642233 0.000000 5.726777 6.610495 3.466453 6.556589 4.713042 5.110122 3.891173 7.225545 2.168652 7.584205 3.436936 8.632166 1.095013 8.933584 2.180978 9.405512 5.613291 4.549137 2.481388 7.445813 4.351724 9.223757 0.000000 6.610550 5.726775 6.556605 3.466454 5.110138 4.713049 7.225576 3.891172 7.584208 2.168652 8.632196 3.436935 8.933591 1.095013 9.405530 2.180978 4.549158 5.613294 7.445799 2.481384 9.223797 4.351724 9.735191 0.000000 4.939387 8.590035 3.973300 7.804474 5.442587 6.355793 3.423827 8.793115 3.441561 8.489446 2.173841 10.163318 2.188217 9.895028 1.094769 10.663661 5.972729 6.182388 4.338571 8.029075 2.516309 10.925895 2.523829 10.492671 0.000000 8.590080 4.939390 7.804479 3.973301 6.355802 5.442590 8.793135 3.423828 8.489436 3.441561 10.163333 2.173842 9.895016 2.188217 10.663661 1.094769 6.182403 5.972726 8.029049 4.338568 10.925919 2.516310 10.492652 2.523829 11.754036 0.000000 C14H10Cl2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.05579999999986 AuxInfo=1/0/N:13,14,15,16,9,10,11,12,5,6,3,4,7,8,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:26ClClC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s3;s4s5;s1s3;s2s4;s3;s4;s7;s8;s9;s10;s11s13;s12s14;s5;s6;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7402979 0.2046197 0.1603099 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= 7750 NPrTT= 38590 LenC2= 6680 LenP2D= 21478. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 7.11D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 188 188 188 188 188 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1458.43191335835 -1458.48551436925 -0.053601010904 -1458.65644397428 -0.170929605024 -1458.65222772148 0.004216252800 -1458.68763801423 -0.035410292752 -1458.69118758183 -0.003549567601 -1458.69124488177 -0.000057299940 -1458.69127780453 -0.000032922763 -1458.69140594036 -0.000128135826 -1458.69140585739 0.000000082973 -1458.69140602739 -0.000000170001 -1458.69140630794 -0.000000280552 -1458.69140632565 -0.000000017711 -1458.69140632589 -0.000000000238 -1458.69140632594 -0.000000000051 -1458.69140632593 0.000000000012 -1458.69140633 16 1.453230082646e+03 -5.684351845009e+03 1.648365609799e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=190329581. IVT= 136522 IEndB= 136522 NGot= 939524096 MDV= 753017104 LenX= 753017104 LenY= 752978247 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523636 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=190201005. 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 1.04D-14 1.23D-09 XBig12= 1.21D+03 3.12D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 1.04D-14 1.23D-09 XBig12= 1.57D+02 3.24D+00. 78 vectors produced by pass 2 Test12= 1.04D-14 1.23D-09 XBig12= 1.13D+00 1.27D-01. 78 vectors produced by pass 3 Test12= 1.04D-14 1.23D-09 XBig12= 8.22D-04 3.12D-03. 67 vectors produced by pass 4 Test12= 1.04D-14 1.23D-09 XBig12= 1.16D-07 3.56D-05. 15 vectors produced by pass 5 Test12= 1.04D-14 1.23D-09 XBig12= 1.69D-11 4.33D-07. 2 vectors produced by pass 6 Test12= 1.04D-14 1.23D-09 XBig12= 2.82D-15 7.40D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 396 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 197.14 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 328.888 27.415 200.049 -0.002 0.000 62.490 647.674 42.544 420.865 -0.005 0.002 90.303 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1306.300S 2017-12-18T18:45:59.000+01:00 -100.70796 -100.70796 -9.97368 -9.97367 -9.94037 -9.94037 -9.92574 -9.92574 -9.92387 -9.92387 -9.92245 -9.92245 -9.92060 -9.92060 -9.91981 -9.91935 -9.18701 -9.18700 -7.01256 -7.01256 -6.99909 -6.99909 -6.99885 -6.99885 -0.81876 -0.81581 -0.76606 -0.76484 -0.74248 -0.70693 -0.67843 -0.67635 -0.65597 -0.59519 -0.56632 -0.55532 -0.53916 -0.51501 -0.47345 -0.47210 -0.43877 -0.43627 -0.41946 -0.40994 -0.40030 -0.39018 -0.38787 -0.38597 -0.36546 -0.35811 -0.35242 -0.33405 -0.32712 -0.32448 -0.31104 -0.29699 -0.29508 -0.29150 -0.27557 -0.27008 -0.25410 -0.23136 -0.22980 -0.19785 -0.09958 -0.05241 -0.05196 -0.03650 -0.02383 -0.02117 0.01130 0.08782 0.08934 0.10126 0.10857 0.11201 0.11693 0.12316 0.12486 0.13170 0.13862 0.16783 0.18164 0.18206 0.19094 0.20939 0.21828 0.22331 0.23419 0.24022 0.25022 0.26677 0.26698 0.26920 0.28941 0.29292 0.29483 0.30987 0.31325 0.32148 0.32687 0.33276 0.34142 0.34457 0.34981 0.35440 0.35846 0.37495 0.37833 0.37850 0.38243 0.38760 0.38851 0.40054 0.40108 0.40196 0.40202 0.41694 0.42646 0.44403 0.45525 0.45647 0.47566 0.50214 0.50249 0.51356 0.51370 0.51495 0.54323 0.55044 0.58742 0.59749 0.60769 0.62163 0.62601 0.64207 0.67124 0.67511 0.69197 0.69876 0.71090 0.72734 0.73008 0.74984 0.75734 0.78741 0.84977 0.87512 0.90747 0.92213 0.93960 0.93978 0.95337 0.97818 0.98578 1.00639 1.03096 1.05731 1.08685 1.11059 1.13741 1.13839 1.16202 1.19851 1.22512 1.25275 1.25511 1.28216 1.38045 1.42562 1.46990 1.49785 5.87377 5.87481 5.90724 5.91053 5.92618 5.93698 8.81360 8.86635 22.23587 22.38186 22.50095 22.51425 22.55642 22.55818 22.59234 22.63517 22.65362 22.66889 22.71539 22.74648 22.76227 22.78622 217.71561 217.77549 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 Cl Cl C C C C C C C C C C C C C C H H H H H H H H H H -0.071557 -0.071557 0.586843 0.586840 -0.287351 -0.287346 -0.319551 -0.319550 -0.384010 -0.384011 -0.239612 -0.239614 -0.247617 -0.247615 -0.230304 -0.230304 0.232307 0.232305 0.233040 0.233041 0.257044 0.257044 0.233374 0.233374 0.237392 0.237392 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Cl Cl C C C C C C C C C C C C C C -0.071557 -0.071557 0.586843 0.586840 -0.055044 -0.055041 -0.319551 -0.319550 -0.150969 -0.150969 0.017432 0.017430 -0.014243 -0.014241 0.007088 0.007088 0.00000 8.39813961e-06 -6.41630412e-07 1.39027414e-03 3.28887963e+02 2.74154528e+01 2.00048990e+02 -1.65367066e-03 4.72264095e-04 6.24898144e+01 -2.6218 0.0018 0.0022 0.0024 5.9019 6.5703 12.0379 56.0664 61.8672 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.0379 56.0664 61.8672 77.8815 140.4850 144.3010 157.8171 198.1218 241.1756 281.6586 300.4693 367.8010 387.6620 398.8554 432.6041 452.8511 508.9296 510.8005 550.6906 556.4672 618.3533 659.9911 691.6929 707.7523 733.2220 756.7213 765.8809 827.5539 860.7982 864.0905 864.3552 897.0067 947.2899 948.5840 981.8484 985.6877 1000.5277 1011.0272 1013.1800 1040.6332 1042.6614 1120.8363 1121.1747 1171.6325 1172.9724 1200.4283 1239.0656 1286.4764 1288.4741 1302.6989 1328.3030 1369.9296 1386.8682 1427.4594 1430.0592 1450.8927 1472.3613 1562.0116 1566.0967 1595.1672 1604.9934 1639.3514 3126.4231 3135.9487 3137.3982 3139.5617 3150.4961 3150.6604 3163.7631 3163.8755 3177.4095 3177.5386 8.3186 4.6623 7.1736 2.9098 3.1704 23.3669 5.2410 6.1163 3.3274 7.9102 4.2632 11.4336 6.8466 9.4857 2.8926 3.3487 3.6600 4.7968 3.5198 7.3704 6.2292 6.9076 7.0110 3.5473 2.4047 1.2215 1.5241 5.4797 1.3429 1.4755 4.0193 2.2344 1.3766 1.3944 1.3024 1.3447 1.1472 6.8619 7.0386 2.1370 2.0342 1.7345 1.8972 1.0687 1.1088 1.7518 1.4242 2.5772 1.7590 1.4215 1.3533 5.4151 3.9697 2.4831 2.2491 2.3407 2.7708 5.8427 5.4386 6.3724 6.9261 5.3043 1.0927 1.0855 1.0853 1.0847 1.0898 1.0897 1.0953 1.0954 1.0998 1.0998 0.0007 0.0086 0.0162 0.0104 0.0369 0.2867 0.0769 0.1415 0.1140 0.3697 0.2268 0.9113 0.6062 0.8891 0.3189 0.4046 0.5585 0.7374 0.6289 1.3447 1.4033 1.7728 1.9763 1.0469 0.7617 0.4121 0.5267 2.2110 0.5863 0.6491 1.7692 1.0592 0.7278 0.7393 0.7397 0.7698 0.6766 4.1326 4.2571 1.3635 1.3030 1.2838 1.4051 0.8644 0.8988 1.4873 1.2883 2.5131 1.7205 1.4213 1.4068 5.9876 4.4986 2.9810 2.7100 2.9031 3.5390 8.3990 7.8592 9.5535 10.5119 8.3989 6.2931 6.2896 6.2944 6.2994 6.3734 6.3730 6.4596 6.4602 6.5423 6.5426 1.1573 1.0092 1.3870 0.0000 0.0000 0.0000 0.3461 0.0000 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