Gaussian 09 GINC-KIMIK2068 CBGUSER 000037804 EM64L-G09RevD.01 6-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 250.48739999999987 0 1 AuxInfo=1/0/N:13,15,9,12,11,7,10,14,5,4,8,6,3,2,1/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/rA:22ClClClC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;s4;s1s4;s4;s2s5;s5;s6;s7;s8;s9;s3s10s11;s12s13;s7;s9;s10;s11;s12;s13;s15;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24511.inp" -scrdir="/scratch/" chk=000037804.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000037804 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 35 35 35 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 2 3 4 4 4 5 5 6 7 7 8 9 9 10 10 11 11 12 12 13 13 15 6 8 14 5 6 7 8 9 10 11 16 12 13 17 14 18 14 19 15 20 15 21 22 1.7296 1.7297 1.7213 1.4509 1.3948 1.3949 1.3948 1.3949 1.3947 1.3948 1.0877 1.3948 1.3949 1.0877 1.3949 1.0881 1.3948 1.087 1.3948 1.0871 1.3949 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 6 4 4 8 1 1 4 4 4 11 2 2 5 5 5 13 6 6 14 7 7 14 8 8 15 9 9 15 3 3 10 12 12 13 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 6 7 7 8 9 9 4 10 10 11 16 16 5 12 12 13 17 17 14 18 18 14 19 19 15 20 20 15 21 21 10 11 11 13 22 22 121.8045 118.1839 120.0116 121.8427 118.1519 120.0054 121.9471 118.0563 119.9965 119.9864 121.092 118.9216 121.9862 118.0149 119.999 119.9927 121.112 118.8954 119.9981 120.1562 119.8457 120.002 119.1961 120.8019 120.0057 120.9614 119.0329 120.0033 120.0107 119.986 120.0086 119.986 120.0053 119.9939 120.0138 119.9923 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 7 7 5 5 7 7 5 5 6 6 4 4 9 9 4 4 8 8 1 1 4 4 4 4 16 16 2 2 5 5 5 5 17 17 6 6 18 18 7 7 19 19 8 8 20 20 9 9 21 21 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 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 5 5 5 5 6 6 6 6 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 14 14 14 14 15 15 15 15 15 15 15 15 8 9 8 9 1 10 1 10 11 16 11 16 2 12 2 12 13 17 13 17 14 18 14 18 14 19 14 19 15 20 15 20 15 21 15 21 3 11 3 11 3 10 3 10 13 22 13 22 12 22 12 22 90.0268 -89.9994 -89.9704 90.0034 -0.0347 -179.9968 179.9625 0.0004 179.9898 0.0211 -0.0075 -179.9761 -0.0208 179.9795 -179.9941 0.0062 -179.9769 0.0367 -0.0026 -179.989 -179.9568 0.0133 0.0067 179.9768 0.0075 -179.9739 179.9768 -0.0046 -179.9997 -0.0095 0.0 179.9902 -0.0072 -179.9892 179.9795 -0.0025 179.9544 -0.0067 -0.0158 -179.9769 -179.9615 -0.0004 0.0196 179.9807 -0.0098 179.9973 179.9998 0.0069 0.0134 -179.9937 179.9954 -0.0117 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 121 132 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 22 22 22 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 33229 LenC2= 5981 LenP2D= 19443. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 5.71D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 121 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00300 0.01913 0.01927 0.02129 0.02154 0.02157 0.02157 0.02157 0.02157 0.02157 0.02157 0.02158 0.02158 0.02159 0.02160 0.02160 0.02166 0.02191 0.03200 0.14499 0.15688 0.15998 0.16000 0.16000 0.16003 0.16027 0.16175 0.21848 0.22068 0.22535 0.24278 0.24483 0.24916 0.24947 0.25002 0.25020 0.26575 0.28609 0.32359 0.33096 0.35055 0.35076 0.35091 0.35142 0.35228 0.35268 0.35383 0.38758 0.42152 0.42303 0.42552 0.43161 0.46080 0.46407 0.46445 0.46487 0.46490 0.46517 0.46688 0.51611 RFO step: Lambda=-1.95773387D-07. 1 2 0.00069031 0.00000022 0.00000044 0.00000042 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 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 3.43714 3.44770 3.44022 2.82744 2.67807 2.68397 2.67687 2.68545 2.66305 2.66727 2.06908 2.66129 2.66729 2.07023 2.65967 2.06442 2.65955 2.06561 2.67028 2.06690 2.67047 2.06897 2.06932 2.15374 2.08736 2.04165 2.15279 2.08570 2.04438 2.09561 2.04629 2.14106 2.13011 2.06881 2.08416 2.09180 2.05421 2.13696 2.11972 2.06634 2.09699 2.05890 2.10840 2.11585 2.06657 2.10978 2.10682 2.07988 2.09286 2.11042 2.09238 2.09207 2.09872 2.07182 2.08339 2.12796 2.09293 2.08648 2.10377 1.29243 -1.87679 -1.88197 1.23199 0.00783 3.12605 -3.10175 0.01647 -3.12493 0.03281 -0.01408 -3.13952 0.01155 3.13058 -3.10302 0.01601 -3.12996 0.02897 -0.01431 -3.13856 3.11151 -0.02281 -0.00733 3.14153 0.00278 -3.13316 3.12809 -0.00785 3.11324 -0.02159 -0.00625 -3.14108 0.00306 -3.13313 3.12701 -0.00918 3.14114 -0.00494 -0.00776 3.12935 -3.13898 0.00713 -0.00304 -3.14011 -0.00573 3.13932 3.12903 -0.00911 0.00726 -3.13781 -3.13975 -0.00164 0.00004 -0.00010 -0.00007 -0.00002 -0.00008 -0.00001 -0.00005 -0.00004 -0.00005 -0.00006 0.00002 0.00002 -0.00003 0.00001 -0.00003 0.00002 0.00005 0.00001 -0.00005 0.00002 0.00002 0.00000 0.00000 -0.00007 0.00007 0.00000 -0.00010 0.00006 0.00004 -0.00008 0.00006 0.00002 0.00001 -0.00003 0.00002 -0.00005 0.00008 -0.00003 0.00000 -0.00005 0.00005 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00004 0.00003 -0.00002 0.00000 0.00002 -0.00002 0.00003 -0.00002 0.00001 -0.00003 0.00002 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00001 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 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00021 -0.00034 -0.00033 0.00007 -0.00002 0.00001 0.00000 -0.00002 0.00002 -0.00003 0.00002 0.00008 0.00002 0.00001 0.00003 0.00007 0.00009 0.00004 -0.00003 0.00004 0.00005 0.00001 0.00001 -0.00011 0.00009 0.00003 -0.00017 0.00008 0.00011 -0.00002 0.00015 -0.00012 0.00003 -0.00002 -0.00001 0.00000 0.00017 -0.00016 0.00002 -0.00006 0.00005 0.00019 -0.00011 -0.00008 0.00004 -0.00003 -0.00002 0.00010 -0.00009 -0.00002 -0.00006 0.00001 0.00005 0.00006 0.00012 -0.00017 0.00000 -0.00005 0.00005 0.00047 0.00086 0.00102 0.00141 -0.00016 0.00035 -0.00070 -0.00019 -0.00021 -0.00033 0.00030 0.00018 -0.00031 0.00021 -0.00070 -0.00017 -0.00008 -0.00029 0.00029 0.00008 0.00050 0.00035 0.00001 -0.00014 -0.00022 -0.00017 -0.00010 -0.00005 0.00047 0.00030 -0.00004 -0.00021 -0.00019 -0.00018 0.00002 0.00003 -0.00007 0.00008 0.00008 0.00023 0.00017 0.00003 0.00013 -0.00002 0.00015 -0.00002 0.00032 0.00015 -0.00004 0.00014 -0.00004 0.00013 0.00028 -0.00012 -0.00002 -0.00009 -0.00013 -0.00003 -0.00007 -0.00007 -0.00011 -0.00010 0.00004 0.00000 -0.00007 0.00002 -0.00007 0.00001 0.00005 -0.00001 -0.00009 0.00003 0.00001 -0.00001 0.00000 -0.00015 0.00021 -0.00007 -0.00025 0.00018 0.00006 -0.00026 0.00010 0.00015 0.00002 -0.00014 0.00012 -0.00012 0.00016 -0.00005 0.00000 -0.00025 0.00025 -0.00011 -0.00001 0.00012 -0.00004 0.00007 -0.00002 -0.00001 -0.00018 0.00019 -0.00005 -0.00003 0.00008 -0.00010 0.00005 0.00005 0.00005 -0.00015 0.00010 -0.00013 -0.00024 -0.00025 -0.00036 0.00008 -0.00033 0.00019 -0.00021 0.00000 -0.00009 -0.00011 -0.00020 -0.00007 -0.00036 0.00003 -0.00026 0.00002 0.00009 -0.00008 -0.00001 -0.00008 -0.00011 0.00032 0.00029 0.00032 -0.00014 0.00040 -0.00006 0.00008 -0.00008 0.00037 0.00020 0.00030 0.00006 0.00023 -0.00002 0.00009 -0.00011 0.00012 -0.00008 -0.00040 -0.00020 0.00005 0.00026 -0.00013 -0.00003 0.00003 0.00013 -0.00019 -0.00029 0.00005 -0.00005 0.00007 -0.00046 -0.00034 -0.00002 -0.00015 -0.00002 -0.00007 -0.00008 -0.00010 -0.00013 0.00006 0.00008 -0.00006 0.00003 -0.00004 0.00008 0.00014 0.00003 -0.00012 0.00007 0.00006 0.00000 0.00001 -0.00025 0.00030 -0.00004 -0.00042 0.00026 0.00017 -0.00027 0.00025 0.00003 0.00006 -0.00016 0.00011 -0.00011 0.00034 -0.00022 0.00001 -0.00031 0.00030 0.00008 -0.00012 0.00004 0.00000 0.00004 -0.00004 0.00010 -0.00027 0.00018 -0.00011 -0.00002 0.00013 -0.00004 0.00017 -0.00013 0.00005 -0.00020 0.00015 0.00033 0.00062 0.00077 0.00105 -0.00008 0.00002 -0.00051 -0.00041 -0.00021 -0.00042 0.00019 -0.00002 -0.00038 -0.00015 -0.00066 -0.00043 -0.00005 -0.00019 0.00021 0.00007 0.00042 0.00024 0.00033 0.00015 0.00009 -0.00032 0.00030 -0.00011 0.00055 0.00022 0.00033 -0.00001 0.00011 -0.00012 0.00025 0.00001 0.00002 -0.00003 0.00021 0.00015 -0.00023 -0.00018 0.00018 0.00023 0.00002 -0.00006 0.00035 0.00028 -0.00023 -0.00016 0.00001 0.00008 3.43721 3.44724 3.43987 2.82742 2.67792 2.68395 2.67681 2.68537 2.66295 2.66714 2.06914 2.66137 2.66724 2.07026 2.65963 2.06450 2.65969 2.06563 2.67016 2.06697 2.67053 2.06897 2.06934 2.15348 2.08766 2.04161 2.15237 2.08596 2.04455 2.09533 2.04654 2.14109 2.13016 2.06864 2.08427 2.09169 2.05454 2.13675 2.11973 2.06603 2.09729 2.05899 2.10828 2.11589 2.06657 2.10982 2.10678 2.07998 2.09259 2.11060 2.09227 2.09205 2.09885 2.07178 2.08356 2.12783 2.09298 2.08627 2.10393 1.29277 -1.87617 -1.88120 1.23304 0.00775 3.12607 -3.10225 0.01607 -3.12515 0.03239 -0.01389 -3.13954 0.01117 3.13043 -3.10369 0.01558 -3.13002 0.02878 -0.01410 -3.13849 3.11193 -0.02257 -0.00700 -3.14150 0.00287 -3.13347 3.12839 -0.00796 3.11379 -0.02137 -0.00593 -3.14109 0.00317 -3.13326 3.12726 -0.00917 3.14116 -0.00497 -0.00755 3.12950 -3.13921 0.00695 -0.00286 -3.13988 -0.00571 3.13926 3.12938 -0.00883 0.00704 -3.13797 -3.13974 -0.00156 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000102 0.000031 0.002118 0.000690 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.006211e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 2 3 4 4 4 5 5 6 7 7 8 9 9 10 10 11 11 12 12 13 13 15 6 8 14 5 6 7 8 9 10 11 16 12 13 17 14 18 14 19 15 20 15 21 22 1.8189 1.8244 1.8205 1.4962 1.4172 1.4203 1.4165 1.4211 1.4092 1.4115 1.0949 1.4083 1.4115 1.0955 1.4074 1.0924 1.4074 1.0931 1.4131 1.0938 1.4132 1.0949 1.095 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-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 5 5 6 4 4 8 1 1 4 4 4 11 2 2 5 5 5 13 6 6 14 7 7 14 8 8 15 9 9 15 3 3 10 12 12 13 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 6 7 7 8 9 9 4 10 10 11 16 16 5 12 12 13 17 17 14 18 18 14 19 19 15 20 20 15 21 21 10 11 11 13 22 22 123.4001 119.597 116.9778 123.346 119.502 117.1342 120.0695 117.244 122.6737 122.0461 118.5339 119.4137 119.8514 117.6975 122.439 121.4509 118.3928 120.1489 117.9665 120.8027 121.2294 118.4058 120.8816 120.7118 119.1683 119.9122 120.9183 119.8847 119.8668 120.2478 118.7067 119.3697 121.9231 119.916 119.5464 120.5373 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 7 7 5 5 7 7 5 5 6 6 4 4 9 9 4 4 8 8 1 1 4 4 4 4 16 16 2 2 5 5 5 5 17 17 6 6 18 18 7 7 19 19 8 8 20 20 9 9 21 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 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 5 5 5 5 6 6 6 6 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 14 14 14 14 15 15 15 15 15 15 15 8 9 8 9 1 10 1 10 11 16 11 16 2 12 2 12 13 17 13 17 14 18 14 18 14 19 14 19 15 20 15 20 15 21 15 21 3 11 3 11 3 10 3 10 13 22 13 22 12 22 12 74.0509 -107.5323 -107.8289 70.5878 0.4489 179.1097 -177.717 0.9439 -179.0456 1.8796 -0.8066 -179.8814 0.6615 179.3691 -177.7901 0.9175 -179.3336 1.6598 -0.8197 -179.8263 178.2763 -1.3069 -0.4202 -180.0034 0.1594 -179.5167 179.2263 -0.4498 178.3757 -1.2369 -0.3583 -179.9709 0.1752 -179.5154 179.1646 -0.526 179.9741 -0.2831 -0.4445 179.2983 -179.8506 0.4083 -0.174 -179.9151 -0.3281 179.8696 179.2804 -0.5219 0.4162 -179.7835 -179.8944 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 250.48739999999987 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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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 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 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 0.74382 1.22403 0.97461 1.00943 1.09034 0.92509 1.80001 1.79287 1.79578 0.22700 0.22779 0.22764 0.89456 0.80137 0.83747 0.86356 0.74257 0.80502 0.74382 1.22404 0.97453 1.00954 1.08868 0.92533 1.80055 1.79539 1.79284 0.22701 0.22770 0.22781 0.90083 0.83209 0.80078 0.87727 0.80140 0.74369 0.74381 1.22405 0.97436 1.00990 1.08865 0.92253 1.78289 1.80311 1.80294 0.22826 0.22711 0.22723 0.67833 0.93009 0.92683 0.51446 0.95319 0.95588 1.17425 0.81377 0.75267 0.36912 0.92580 0.87039 0.85243 -0.14400 -0.05558 0.01564 1.17425 0.81377 0.75280 0.36877 0.92153 0.85382 0.87231 -0.14798 0.02598 -0.04447 1.17434 0.81379 0.74274 0.69977 0.92890 0.83604 0.83814 0.07486 0.10349 0.14021 1.17436 0.81396 0.75568 0.52431 0.92757 0.86311 0.83838 0.05936 0.18092 0.20347 1.17435 0.81378 0.74335 0.69896 0.93672 0.83644 0.83015 0.08823 0.14881 0.09797 1.17436 0.81397 0.75518 0.52412 0.93385 0.83408 0.86214 0.07071 0.19767 0.19036 1.17432 0.81399 0.74960 0.49917 0.91261 0.87590 0.85377 -0.00106 0.13650 0.16524 1.17434 0.81406 0.75255 0.50341 0.92667 0.86753 0.84234 0.01334 0.15137 0.16601 1.17435 0.81403 0.75373 0.50059 0.91154 0.84703 0.87426 -0.00046 0.17753 0.16237 1.17437 0.81413 0.75589 0.50791 0.92600 0.83606 0.86550 0.00030 0.18623 0.16607 1.17436 0.81399 0.75217 0.62097 0.80088 0.91146 0.89164 -0.07227 0.11890 0.15621 1.17438 0.81413 0.75664 0.52081 0.94998 0.82459 0.84971 0.14155 0.11956 0.07734 0.51630 0.22104 0.51758 0.22443 0.51135 0.21308 0.51547 0.22583 0.51565 0.22776 0.51967 0.24170 0.51920 0.24117 -1.7981 0.0369 -1.9269 2.6358 -100.5391 -105.8992 -105.1009 0.5975 1.5299 -0.4756 3.3073 -2.0528 -1.2545 0.5975 1.5299 -0.4756 -156.3401 3.5198 -65.1167 -20.5591 -2.2724 -18.3907 -26.2320 -1.0440 -27.7854 -16.5520 -4241.3428 -911.0892 -819.4396 17.0081 67.9894 40.5552 -7.9155 52.3345 5.1307 -868.8691 -851.3104 -263.6119 10.9256 15.7342 30.1689 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 250.48739999999987 AuxInfo=1/0/N:13,15,9,12,11,7,10,14,5,4,8,6,3,2,1/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/rA:22ClClClC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;s4;s1s4;s4;s2s5;s5;s6;s7;s8;s9;s3s10s11;s12s13;s7;s9;s10;s11;s12;s13;s15;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.693774 0.000000 5.532920 6.766116 0.000000 2.810636 3.164680 4.655242 0.000000 3.168876 2.812113 6.150871 1.496215 0.000000 1.818858 3.535945 4.090615 1.417173 2.565447 0.000000 4.110844 4.019116 4.102253 1.420293 2.520915 2.419051 0.000000 3.539577 1.824446 7.047081 2.564243 1.416541 3.371010 3.560759 0.000000 4.021865 4.115847 6.942279 2.520373 1.421081 3.559306 3.230344 2.421206 0.000000 2.764220 4.567752 2.785039 2.480041 3.865236 1.409226 2.823451 4.687218 4.789837 0.000000 4.630841 4.957539 2.794278 2.477259 3.833274 2.812948 1.411456 4.827267 4.544388 2.460973 0.000000 4.569394 2.774959 8.431715 3.861645 2.475890 4.684213 4.789970 1.408297 2.821170 6.042742 6.126589 0.000000 4.954414 4.627832 8.343557 3.828674 2.470802 4.820979 4.544063 2.804216 1.411472 6.122762 5.902340 2.446527 0.000000 4.074270 5.163541 1.820484 2.834777 4.330410 2.413928 2.421335 5.259567 5.163090 1.407437 1.407373 6.631250 6.553468 0.000000 5.184527 4.097517 9.005033 4.352812 2.857088 5.279973 5.188980 2.433058 2.444773 6.654266 6.580865 1.413052 1.413151 7.185073 0.000000 4.977395 4.308010 4.964104 2.168348 2.703879 3.411527 1.094911 3.652109 3.145142 3.918332 2.170020 4.684149 4.292319 3.414798 4.947542 0.000000 4.307173 4.978912 6.597559 2.700325 2.167996 3.646723 3.140322 3.412610 1.095517 4.678760 4.285755 3.916642 2.178453 4.916627 3.438939 3.085793 0.000000 2.882479 5.194140 2.924326 3.466334 4.744937 2.180840 3.915867 5.461420 5.657899 1.092446 3.452351 6.783469 6.944136 2.183724 7.431078 5.010757 5.546824 0.000000 5.723762 5.792146 2.930723 3.466932 4.704734 3.906015 2.184209 5.677279 5.296199 3.449450 1.093072 6.920497 6.606743 2.178726 7.321906 2.510276 4.963130 4.353825 0.000000 5.188403 2.880234 9.165605 4.734701 3.458073 5.450724 5.652037 2.171600 3.914788 6.775311 6.941717 1.093757 3.443933 7.401498 2.186610 5.547426 5.010242 7.454122 7.724449 0.000000 5.784970 5.722635 9.031272 4.694812 3.457335 5.665239 5.289209 3.899046 2.174874 6.909552 6.598206 3.440505 1.094852 7.287020 2.180474 4.963225 2.506929 7.719421 7.231449 4.353697 0.000000 6.133667 4.947700 10.099656 5.447846 3.952099 6.352370 6.257461 3.424787 3.440866 7.735463 7.656541 2.172994 2.183719 8.279843 1.095038 5.951198 4.349417 8.488636 8.368749 2.515091 2.521064 0.000000 0.7980726 0.2406347 0.2280041 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= 181 181 181 181 181 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 33229 LenC2= 5948 LenP2D= 19201. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 6.68D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 181 181 181 181 181 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -1840.47081824402 -1840.52959329254 -0.058775048527 -1840.72336829004 -0.193774997501 -1840.72314793084 0.000220359202 -1840.75302739604 -0.029879465197 -1840.75352525902 -0.000497862985 -1840.75358023319 -0.000054974163 -1840.75359573670 -0.000015503515 -1840.75359750972 -0.000001773016 -1840.75370549798 -0.000107988260 -1840.75370565102 -0.000000153047 -1840.75370550436 0.000000146667 -1840.75370578056 -0.000000276206 -1840.75370578417 -0.000000003612 -1840.75370578437 -0.000000000199 -1840.75370578439 -0.000000000014 -1840.75370578441 -0.000000000023 -1840.75370578 17 1.835593068940e+03 -6.803109858151e+03 1.900145677510e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326683. IVT= 126882 IEndB= 126882 NGot= 402653184 MDV= 244702042 LenX= 244702042 LenY= 244666257 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.07425652e-01 1.45057041e-02 -7.58116668e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 17 17 17 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 -0.019223103 -0.025959159 0.021764819 0.019792788 0.023170706 0.027571759 0.044301006 0.001324533 0.000541199 -0.001973000 0.003408707 0.000984272 -0.000241854 -0.003464157 0.000368295 0.021116389 0.017496714 -0.014349930 0.009508504 0.004008656 -0.003808081 -0.021045883 -0.013369205 -0.016068269 -0.008196361 -0.006397429 -0.008408574 0.010628667 -0.008600014 0.007474265 0.005128389 0.011606949 -0.010188794 -0.011393874 0.005248453 0.005780070 -0.005440051 -0.007571714 -0.009371991 -0.031864355 -0.000729270 -0.000347440 -0.009167434 -0.000736602 -0.000816136 -0.004666397 0.001502672 -0.001021505 0.005971648 -0.001303453 -0.001075412 0.002042595 -0.002939220 0.002543455 0.004460708 0.002844379 -0.002230095 -0.000751163 0.003790342 0.004443200 -0.002759477 -0.003711459 -0.004310948 -0.006227742 0.000379573 0.000525843 0.044301006 0.012023303 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1840.77194155433 -1840.77201213294 -0.000070578610 -1840.77200253577 0.000009597165 -1840.77201406922 -0.000011533446 -1840.77201434252 -0.000000273303 -1840.77201436899 -0.000000026467 -1840.77201437265 -0.000000003662 -1840.77201437274 -0.000000000089 -1840.77201437276 -0.000000000022 -1840.77201437277 -0.000000000016 -1840.77201437 10 1.834481417477e+03 -6.751347250635e+03 1.874954199069e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326683. IVT= 126882 IEndB= 126882 NGot= 402653184 MDV= 244702042 LenX= 244702042 LenY= 244666257 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.714163 -100.712316 -100.707080 -9.985963 -9.984782 -9.977786 -9.949002 -9.945386 -9.939561 -9.936510 -9.935064 -9.929327 -9.928322 -9.928136 -9.924659 -9.193150 -9.191298 -9.186075 -7.019012 -7.017207 -7.011856 -7.005156 -7.004756 -7.003349 -7.002796 -6.998176 -6.997676 -0.839316 -0.818796 -0.798353 -0.769014 -0.762566 -0.721920 -0.693360 -0.681382 -0.664568 -0.584031 -0.572124 -0.560995 -0.539674 -0.493360 -0.461517 -0.453446 -0.434024 -0.430664 -0.418118 -0.403782 -0.399087 -0.392940 -0.373193 -0.361012 -0.358407 -0.342234 -0.331454 -0.328872 -0.320091 -0.297480 -0.286320 -0.281197 -0.275010 -0.271658 -0.248544 -0.242489 -0.231524 -0.226296 -0.070946 -0.067607 -0.054717 -0.051156 -0.041575 -0.019493 -0.000444 0.068141 0.076885 0.099820 0.108482 0.118022 0.125085 0.132973 0.141362 0.147435 0.151857 0.175497 0.189484 0.204818 0.209525 0.225723 0.244513 0.254732 0.261588 0.264713 0.274185 0.296310 0.298411 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7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 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 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 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 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 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 0.74384 1.22401 0.97487 1.00979 1.09130 0.93010 1.79942 1.79441 1.79352 0.22735 0.22810 0.22814 0.88317 0.81560 0.80467 0.88127 0.80859 0.78940 0.74384 1.22401 0.97479 1.00993 1.08943 0.93050 1.79992 1.79706 1.79044 0.22738 0.22800 0.22838 0.88878 0.84811 0.76542 0.89539 0.86564 0.73436 0.74384 1.22402 0.97465 1.01031 1.08956 0.92775 1.78155 1.80286 1.80304 0.22891 0.22755 0.22744 0.65413 0.92204 0.92535 0.55478 0.97271 0.97190 1.17433 0.81386 0.75068 0.42155 0.90442 0.84285 0.85914 -0.14226 0.00452 -0.03849 1.17433 0.81386 0.75071 0.42196 0.89813 0.82882 0.87872 -0.14338 0.08287 -0.10329 1.17450 0.81379 0.74290 0.73812 0.90919 0.81023 0.80999 0.04715 0.13109 0.10551 1.17441 0.81400 0.75554 0.54870 0.91883 0.82959 0.85698 0.05941 0.19306 0.19456 1.17451 0.81379 0.74341 0.73505 0.91969 0.81377 0.79394 0.05762 0.17600 0.06947 1.17441 0.81400 0.75505 0.54920 0.92684 0.80228 0.87587 0.06973 0.21051 0.17936 1.17435 0.81403 0.75150 0.51598 0.90280 0.85146 0.87320 0.01281 0.15730 0.14858 1.17437 0.81410 0.75309 0.51683 0.91541 0.84117 0.86393 0.02780 0.17122 0.14742 1.17438 0.81407 0.75443 0.51743 0.90188 0.81841 0.89468 0.00709 0.19337 0.14225 1.17441 0.81416 0.75548 0.51910 0.91446 0.80582 0.88755 0.00882 0.20442 0.14607 1.17451 0.81399 0.75118 0.65397 0.75491 0.87856 0.89854 -0.04929 0.12724 0.09349 1.17443 0.81416 0.75697 0.53627 0.94425 0.79345 0.86340 0.14058 0.15879 0.04076 0.51276 0.23074 0.51385 0.23564 0.50666 0.21031 0.51057 0.22821 0.51107 0.23054 0.51475 0.24986 0.51457 0.24802 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 Cl Cl Cl C C C C C C C C C C C C H H H H H H H -0.027545 -0.041384 -0.042371 0.409394 0.397269 -0.282461 -0.345069 -0.297241 -0.357256 -0.201997 -0.225341 -0.218006 -0.230288 -0.097093 -0.223058 0.256500 0.250505 0.283030 0.261223 0.258387 0.235389 0.237415 0.00000 -8.67084421e-01 2.37190365e-02 -1.00702845e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.2039 0.0603 -2.5596 3.3782 -100.6214 -108.4914 -104.3137 0.7576 1.9663 -0.8503 3.8541 -4.0158 0.1618 0.7576 1.9663 -0.8503 -179.5558 4.9162 -92.0202 -21.3575 -2.4826 -24.6076 -27.6374 0.0768 -33.4300 -17.2169 -4526.0487 -728.6570 -1058.9887 4.3759 86.5094 23.6979 10.0314 70.0412 20.2672 -901.0591 -916.2110 -277.2232 11.9206 18.4491 29.9188 0 -1840.7720144 4.115E-9 4.851E-5 2.8654086,-2.985684,0.1202754,0.5632669,1.4618737,-0.6322101 C01 [X(C12H7Cl3)] -0.8670844 0.023719 -1.0070285 @ -0.000058834 -0.000010430 0.000018969 -0.000012191 -0.000081626 -0.000076785 -0.000069465 -0.000014043 0.000018362 -0.000023902 -0.000000601 0.000020796 -0.000035226 -0.000048753 -0.000048074 0.000072361 0.000053722 -0.000054945 0.000119916 -0.000005528 0.000049196 0.000088841 0.000081569 0.000124874 -0.000077094 -0.000001230 0.000023874 -0.000040218 0.000029743 -0.000056033 -0.000100846 0.000034465 -0.000006629 -0.000072152 -0.000059110 -0.000124930 0.000020725 -0.000012745 -0.000009415 0.000090675 -0.000020406 0.000037436 0.000044952 0.000021933 0.000026746 -0.000025817 0.000004579 -0.000003777 0.000046139 0.000017270 0.000006738 -0.000001775 -0.000023216 0.000020784 0.000011149 -0.000000428 0.000000549 0.000014418 0.000010568 0.000031581 0.000013975 0.000007639 -0.000012657 -0.000005631 0.000016627 0.000013339 250.48739999999987 AuxInfo=1/0/N:13,15,9,12,11,7,10,14,5,4,8,6,3,2,1/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/rA:22ClClClC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;s4;s1s4;s4;s2s5;s5;s6;s7;s8;s9;s3s10s11;s12s13;s7;s9;s10;s11;s12;s13;s15;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000037804 EM64L-G09RevD.01 6-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C12H7Cl3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 250.48739999999987 0 1 AuxInfo=1/0/N:13,15,9,12,11,7,10,14,5,4,8,6,3,2,1/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/rA:22ClClClC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;s4;s1s4;s4;s2s5;s5;s6;s7;s8;s9;s3s10s11;s12s13;s7;s9;s10;s11;s12;s13;s15;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20465.inp" -scrdir="/scratch/" chk=000037804-Freq.chk nprocshared=4 mem=3GB #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 000037804 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 35 35 35 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000186 0.000053 0.022018 0.009460 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.489340e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1201.1396172164 188 424 188 65 65 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 22 22 22 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 0 250.48739999999987 AuxInfo=1/0/N:13,15,9,12,11,7,10,14,5,4,8,6,3,2,1/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/rA:22ClClClC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;s4;s1s4;s4;s2s5;s5;s6;s7;s8;s9;s3s10s11;s12s13;s7;s9;s10;s11;s12;s13;s15;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.693774 0.000000 5.532920 6.766117 0.000000 2.810636 3.164680 4.655242 0.000000 3.168876 2.812114 6.150871 1.496214 0.000000 1.818858 3.535945 4.090615 1.417174 2.565447 0.000000 4.110844 4.019116 4.102253 1.420293 2.520915 2.419051 0.000000 3.539577 1.824446 7.047081 2.564243 1.416542 3.371010 3.560759 0.000000 4.021865 4.115847 6.942280 2.520373 1.421081 3.559307 3.230344 2.421207 0.000000 2.764220 4.567752 2.785039 2.480041 3.865236 1.409226 2.823451 4.687219 4.789838 0.000000 4.630840 4.957538 2.794279 2.477259 3.833273 2.812948 1.411456 4.827266 4.544388 2.460973 0.000000 4.569394 2.774959 8.431715 3.861646 2.475891 4.684213 4.789970 1.408296 2.821171 6.042742 6.126589 0.000000 4.954413 4.627831 8.343558 3.828674 2.470802 4.820980 4.544064 2.804216 1.411472 6.122762 5.902340 2.446527 0.000000 4.074270 5.163542 1.820484 2.834778 4.330410 2.413929 2.421335 5.259568 5.163090 1.407437 1.407373 6.631251 6.553469 0.000000 5.184527 4.097517 9.005033 4.352813 2.857089 5.279973 5.188980 2.433058 2.444773 6.654267 6.580865 1.413053 1.413151 7.185073 0.000000 4.977395 4.308011 4.964105 2.168348 2.703879 3.411527 1.094912 3.652109 3.145142 3.918332 2.170020 4.684149 4.292320 3.414799 4.947542 0.000000 4.307172 4.978911 6.597559 2.700324 2.167995 3.646723 3.140322 3.412609 1.095517 4.678760 4.285755 3.916642 2.178453 4.916627 3.438939 3.085792 0.000000 2.882479 5.194140 2.924327 3.466334 4.744937 2.180840 3.915867 5.461420 5.657899 1.092446 3.452351 6.783469 6.944136 2.183725 7.431079 5.010758 5.546823 0.000000 5.723763 5.792146 2.930724 3.466932 4.704733 3.906015 2.184209 5.677279 5.296199 3.449450 1.093072 6.920497 6.606743 2.178726 7.321906 2.510276 4.963130 4.353826 0.000000 5.188402 2.880234 9.165604 4.734700 3.458073 5.450724 5.652036 2.171600 3.914788 6.775311 6.941716 1.093756 3.443932 7.401498 2.186609 5.547426 5.010241 7.454122 7.724449 0.000000 5.784969 5.722634 9.031272 4.694812 3.457334 5.665239 5.289209 3.899045 2.174873 6.909552 6.598205 3.440505 1.094852 7.287020 2.180473 4.963224 2.506929 7.719421 7.231449 4.353696 0.000000 6.133666 4.947700 10.099656 5.447845 3.952099 6.352370 6.257461 3.424786 3.440866 7.735463 7.656540 2.172995 2.183718 8.279843 1.095038 5.951198 4.349416 8.488636 8.368749 2.515091 2.521063 0.000000 C12H7Cl3 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 0 250.48739999999987 AuxInfo=1/0/N:13,15,9,12,11,7,10,14,5,4,8,6,3,2,1/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/rA:22ClClClC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;s4;s1s4;s4;s2s5;s5;s6;s7;s8;s9;s3s10s11;s12s13;s7;s9;s10;s11;s12;s13;s15;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.7980726 0.2406347 0.2280041 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 33229 LenC2= 5948 LenP2D= 19201. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 6.68D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 181 181 181 181 181 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -1840.53433998345 -1840.57202617624 -0.037686192798 -1840.73605302805 -0.164026851808 -1840.73153196485 0.004521063199 -1840.76249969924 -0.030967734383 -1840.77167869802 -0.009178998786 -1840.77178177062 -0.000103072598 -1840.77181595944 -0.000034188819 -1840.77181939732 -0.000003437885 -1840.77201069739 -0.000191300071 -1840.77201076345 -0.000000066054 -1840.77201074200 0.000000021452 -1840.77201099488 -0.000000252885 -1840.77201100513 -0.000000010247 -1840.77201100578 -0.000000000648 -1840.77201100584 -0.000000000067 -1840.77201100587 -0.000000000027 -1840.77201101 17 1.834481542873e+03 -6.751347527906e+03 1.874954356811e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=161326987. IVT= 127186 IEndB= 127186 NGot= 402653184 MDV= 244701738 LenX= 244701738 LenY= 244665953 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= 17766 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= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 402652772 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=161206630. 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 1.16D-14 1.45D-09 XBig12= 4.22D+02 9.90D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.16D-14 1.45D-09 XBig12= 5.68D+01 1.09D+00. 66 vectors produced by pass 2 Test12= 1.16D-14 1.45D-09 XBig12= 5.75D-01 9.94D-02. 66 vectors produced by pass 3 Test12= 1.16D-14 1.45D-09 XBig12= 7.91D-04 2.97D-03. 60 vectors produced by pass 4 Test12= 1.16D-14 1.45D-09 XBig12= 2.50D-07 4.65D-05. 14 vectors produced by pass 5 Test12= 1.16D-14 1.45D-09 XBig12= 3.85D-11 4.45D-07. 3 vectors produced by pass 6 Test12= 1.16D-14 1.45D-09 XBig12= 8.71D-15 8.41D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 341 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 153.31 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 223.527 -4.046 134.036 -13.130 2.365 102.381 391.680 -5.280 272.666 -28.473 5.041 189.419 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1043.500S Sat May 6 16:55:47 2017 -100.71417 -100.71231 -100.70706 -9.98596 -9.98478 -9.97779 -9.94900 -9.94539 -9.93956 -9.93651 -9.93507 -9.92933 -9.92832 -9.92814 -9.92466 -9.19315 -9.19129 -9.18606 -7.01901 -7.01720 -7.01184 -7.00516 -7.00476 -7.00334 -7.00279 -6.99816 -6.99766 -0.83931 -0.81879 -0.79835 -0.76901 -0.76256 -0.72192 -0.69336 -0.68138 -0.66457 -0.58403 -0.57212 -0.56100 -0.53967 -0.49336 -0.46152 -0.45345 -0.43402 -0.43066 -0.41812 -0.40379 -0.39909 -0.39294 -0.37319 -0.36101 -0.35841 -0.34223 -0.33146 -0.32887 -0.32009 -0.29748 -0.28632 -0.28120 -0.27501 -0.27165 -0.24855 -0.24249 -0.23152 -0.22630 -0.07095 -0.06761 -0.05472 -0.05116 -0.04157 -0.01949 -0.00044 0.06814 0.07688 0.09981 0.10848 0.11802 0.12509 0.13297 0.14136 0.14743 0.15185 0.17548 0.18947 0.20479 0.20951 0.22571 0.24451 0.25470 0.26157 0.26468 0.27418 0.29630 0.29840 0.31380 0.32473 0.32564 0.33585 0.33801 0.34435 0.34840 0.35655 0.36062 0.36251 0.37823 0.38464 0.38885 0.39010 0.39269 0.39919 0.41817 0.42571 0.43249 0.43723 0.44748 0.46311 0.48408 0.49516 0.50950 0.52221 0.54712 0.55178 0.57689 0.58328 0.59746 0.60027 0.61860 0.63288 0.64860 0.67980 0.68220 0.69579 0.69974 0.72295 0.74479 0.74996 0.76486 0.79904 0.79987 0.83335 0.88138 0.88747 0.89252 0.91229 0.93393 0.95024 0.97025 0.99403 1.00864 1.04364 1.07512 1.12067 1.12984 1.16010 1.16944 1.19941 1.22137 1.25441 1.31218 1.41283 1.45238 5.86111 5.86688 5.89257 5.89463 5.90033 5.90353 5.91012 5.91400 5.95801 8.76554 8.81526 8.89105 22.22073 22.39885 22.49835 22.54043 22.55016 22.56604 22.63856 22.64269 22.65859 22.67002 22.75613 22.76441 217.66165 217.72053 217.80570 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 Cl Cl Cl C C C C C C C C C C C C H H H H H H H -0.027524 -0.041430 -0.042346 0.409448 0.397181 -0.282541 -0.345085 -0.297078 -0.357179 -0.201978 -0.225350 -0.218109 -0.230261 -0.097122 -0.223044 0.256494 0.250492 0.283021 0.261220 0.258404 0.235372 0.237414 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Cl Cl Cl C C C C C C C C C C C C -0.027524 -0.041430 -0.042346 0.409448 0.397181 -0.282541 -0.088590 -0.297078 -0.106687 0.081044 0.035871 0.040294 0.005110 -0.097122 0.014371 0.00000 8.11002149e-01 -1.04689647e+00 -1.13339905e-01 2.23527018e+02 -4.04624993e+00 1.34036074e+02 -1.31299602e+01 2.36511994e+00 1.02381263e+02 -6.5141 -3.5497 -0.0027 -0.0002 0.0018 4.3917 29.2259 47.2502 67.2698 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 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 29.1467 47.2411 67.2679 129.7812 143.2717 165.6956 172.5349 223.0971 256.2328 292.9747 364.0358 377.8181 394.7827 416.2878 459.9540 473.9037 485.6205 558.5801 566.7407 635.5078 661.7956 700.6186 718.5115 735.1260 762.7193 780.4003 822.7987 868.3634 868.9871 948.7653 954.8044 982.2289 987.3654 1023.3866 1037.7442 1074.7992 1082.5490 1123.9399 1139.0415 1173.1852 1236.9093 1255.8684 1289.8764 1341.8219 1361.4743 1374.9052 1418.8438 1444.5079 1482.2510 1560.6055 1570.1313 1591.1521 1608.4731 3135.8704 3147.1781 3150.8633 3162.6845 3176.1832 3179.6447 3184.8588 10.5529 8.6965 6.6200 9.2459 6.2233 6.7089 13.6502 8.9054 6.4579 8.3092 7.5317 7.7667 6.1686 4.4508 3.7548 4.9793 8.1005 3.9765 3.7565 7.0256 6.9840 7.6355 4.3218 3.7348 1.2771 7.4889 1.3856 1.3934 1.3849 1.3718 1.3602 7.3426 1.3350 5.4301 2.7809 2.4991 2.2765 1.6768 1.3870 1.0569 1.5157 1.3871 2.1355 4.1890 8.7888 4.7289 2.1962 2.3268 3.3472 8.1063 6.3061 7.3683 7.5078 1.0860 1.0907 1.0897 1.0954 1.1000 1.0961 1.0938 0.0053 0.0114 0.0176 0.0918 0.0753 0.1085 0.2394 0.2612 0.2498 0.4202 0.5881 0.6532 0.5664 0.4544 0.4680 0.6589 1.1255 0.7310 0.7109 1.6718 1.8022 2.2083 1.3146 1.1891 0.4377 2.6872 0.5527 0.6190 0.6161 0.7276 0.7306 4.1738 0.7668 3.3507 1.7645 1.7010 1.5719 1.2480 1.0603 0.8571 1.3663 1.2890 2.0934 4.4438 9.5984 5.2669 2.6049 2.8606 4.3328 11.6322 9.1597 10.9911 11.4443 6.2918 6.3648 6.3738 6.4555 6.5383 6.5293 6.5369 0.1987 0.1280 0.4383 0.6986 0.3233 0.0028 0.5850 0.2166 1.0962 1.1265 4.5018 3.2992 1.8660 2.7292 7.2376 7.9666 14.7253 7.9358 10.8721 1.3705 7.9941 32.4730 1.1627 5.0373 78.0683 55.9560 30.8521 16.4757 3.8379 0.6026 0.4209 26.4285 0.0843 40.4667 16.5360 12.7351 33.7689 4.6664 1.6186 0.3681 2.3109 0.9334 1.9411 12.8388 1.4257 8.8197 23.6443 110.3505 25.9820 26.4431 9.5004 41.2483 2.3444 0.7631 11.2538 2.5949 13.0527 14.0125 1.2983 1.2721 17 17 17 6 6 6 6 6 6 6 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