Gaussian 09 GINC-KIMIK2071 CBGUSER 000297690 EM64L-G09RevD.01 21-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 263.03259999999983 0 1 AuxInfo=1/0/N:15,13,17,11,9,7,8,6,10,14,12,16,1,2,5,4,3/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1/rA:27ClClOOO1C3C3C3C3C3C3C3CC3CC3CHHHHHHHHHH/rB:;;;;;s6;s3s6;;s1s7s9;s8s9;s4s6;s7;s2s12;s9;s3s5s14;s4;s11;s13;s13;s13;s15;s15;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20155.inp" -scrdir="/scratch/" chk=000297690.chk nprocshared=4 mem=3GB #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 000297690 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 35 35 16 16 16 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 15.9949146 15.9949146 15.9949146 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 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 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 R28 1 2 3 3 4 4 5 6 6 6 7 7 8 9 9 9 11 12 13 13 13 14 15 15 15 17 17 17 10 14 8 16 12 17 16 7 8 12 10 13 11 10 11 15 18 14 19 20 21 16 22 23 24 25 26 27 1.7219 1.7027 1.3567 1.4489 1.3523 1.4548 1.1956 1.4294 1.4169 1.4589 1.395 1.486 1.4069 1.4208 1.3881 1.4864 1.0906 1.3727 1.1051 1.0977 1.1052 1.4445 1.1034 1.0989 1.1034 1.0997 1.0937 1.0937 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 8 12 7 7 8 6 6 10 3 3 6 10 10 11 1 1 7 8 8 9 4 4 6 7 7 7 19 19 20 2 2 12 9 9 9 22 22 23 3 3 5 4 4 4 25 25 26 3 4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 16 17 8 12 12 10 13 13 6 11 11 11 15 15 7 9 9 9 18 18 6 14 14 19 20 21 20 21 21 12 16 16 22 23 24 23 24 24 5 14 14 25 26 27 26 27 27 121.8073 122.5921 117.7093 125.4346 116.8561 118.5123 120.0437 121.444 122.8075 114.2571 122.9355 118.6425 120.1414 121.216 120.2757 116.6595 123.0647 119.1356 118.7924 122.0719 111.6305 128.1142 120.2553 110.8908 115.223 110.886 106.5695 106.1821 106.5758 125.2034 112.1051 122.6916 111.3776 113.1412 111.3568 107.1428 106.2992 107.1547 112.054 115.5822 132.3638 100.5527 110.4753 110.4749 110.7262 110.7275 113.1879 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 8 8 17 17 12 12 12 8 8 12 12 7 7 12 12 7 7 8 8 6 6 13 13 6 6 6 10 10 10 3 3 6 6 11 11 15 15 10 10 15 15 10 10 10 11 11 11 4 4 6 6 2 2 12 12 3 3 3 3 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 14 14 14 14 8 8 16 16 12 12 17 17 17 7 7 7 7 8 8 8 8 12 12 12 12 10 10 10 10 13 13 13 13 13 13 11 11 11 11 10 10 10 10 11 11 11 11 15 15 15 15 15 15 14 14 14 14 16 16 16 16 6 11 5 14 6 14 25 26 27 10 13 10 13 3 11 3 11 4 14 4 14 1 9 1 9 19 20 21 19 20 21 9 18 9 18 1 7 1 7 8 18 8 18 22 23 24 22 23 24 2 16 2 16 3 5 3 5 -0.0117 179.9878 -179.9739 0.0289 179.993 -0.0082 179.9977 63.0082 -63.0115 0.0049 -179.998 -179.9866 0.0105 -179.9981 0.0024 -0.0058 179.9947 -0.005 179.9961 -179.9966 0.0045 179.9743 -0.0152 -0.0228 179.9878 58.8693 -179.9857 -58.836 -121.1337 0.0113 121.161 -179.9995 -0.0011 0.0 179.9984 -179.9721 0.0176 0.0205 -179.9897 -0.0096 179.992 179.9979 -0.0005 59.1118 179.8775 -59.3567 -120.8957 -0.13 120.6358 0.0161 -179.9842 -179.9852 0.0145 179.9693 -0.0272 -0.0304 179.9731 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 142 162 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 27 27 27 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= 8515 NPrTT= 42580 LenC2= 7545 LenP2D= 24464. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 2.51D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 142 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00941 0.00951 0.00967 0.01359 0.01459 0.01511 0.01550 0.01663 0.01785 0.01855 0.01968 0.01978 0.01997 0.02018 0.02096 0.02131 0.02157 0.02323 0.07300 0.07320 0.07367 0.07452 0.09908 0.10785 0.14870 0.15764 0.16000 0.16000 0.16000 0.16004 0.16010 0.16018 0.16156 0.16189 0.17115 0.22512 0.23655 0.24999 0.25000 0.25000 0.25000 0.25000 0.25272 0.25957 0.27842 0.29149 0.31685 0.33120 0.33141 0.33313 0.33337 0.33639 0.33715 0.33815 0.33913 0.34285 0.34385 0.34408 0.34760 0.35907 0.37142 0.37945 0.38554 0.39009 0.40482 0.42556 0.43433 0.44653 0.47075 0.51584 0.52751 0.55006 0.70125 0.88738 1.01966 RFO step: Lambda=-1.21611757D-06. 1 2 0.00060025 0.00000018 0.00000014 0.00000004 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 R28 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 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 3.47556 3.44076 2.63950 2.72494 2.59667 2.79533 2.34844 2.73600 2.69498 2.79712 2.67544 2.87049 2.65691 2.69133 2.65380 2.85783 2.06558 2.63726 2.08312 2.07617 2.08306 2.75927 2.08833 2.08217 2.08829 2.08009 2.07974 2.07987 2.13770 2.22549 2.06202 2.19009 2.03108 2.03734 2.15340 2.09245 2.14601 1.99347 2.14370 2.03746 2.14114 2.10458 2.08625 2.01261 2.18433 2.10152 2.06635 2.11532 1.96934 2.22902 2.08483 1.93804 1.93185 1.93903 1.89654 1.85959 1.89663 2.16105 1.95295 2.16918 1.93994 1.93347 1.93989 1.89469 1.85860 1.89486 2.04894 1.99757 2.23668 1.79763 1.94053 1.94024 1.92799 1.92783 1.92630 0.00133 -3.14023 3.14079 -0.00095 3.13976 -0.00196 3.14001 1.07506 -1.07854 0.00100 -3.14011 -3.14106 0.00101 3.14094 -0.00068 -0.00022 3.14134 -0.00083 3.14087 3.14030 -0.00118 3.14074 -0.00079 -0.00131 3.14034 1.03471 -3.14044 -1.03162 -2.10639 0.00164 2.11046 -3.14159 0.00013 0.00003 -3.14144 -3.14137 0.00017 0.00026 -3.14139 0.00024 -3.14148 -3.14139 0.00007 1.03495 -3.14017 -1.03192 -2.10660 0.00146 2.10971 0.00054 -3.13987 -3.14119 0.00158 -3.14105 0.00037 -0.00051 3.14091 0.00002 -0.00017 0.00011 -0.00017 0.00014 0.00010 0.00002 0.00026 0.00001 0.00025 0.00017 -0.00001 -0.00006 -0.00013 -0.00005 -0.00005 0.00003 0.00025 0.00000 0.00003 0.00000 0.00032 0.00005 0.00003 0.00004 0.00002 0.00002 0.00001 0.00004 0.00030 -0.00011 0.00011 0.00000 -0.00004 0.00008 -0.00003 0.00005 -0.00014 0.00009 0.00003 -0.00010 0.00007 0.00019 -0.00021 0.00001 0.00002 -0.00001 -0.00001 -0.00012 0.00017 -0.00005 0.00004 -0.00002 0.00004 -0.00002 -0.00003 -0.00002 0.00020 -0.00010 -0.00009 0.00002 -0.00001 0.00002 -0.00001 -0.00003 0.00000 0.00008 0.00006 -0.00014 -0.00008 0.00000 0.00001 0.00001 0.00001 0.00005 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00003 -0.00004 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 0.00000 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 0.00000 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 0.00001 -0.00001 0.00001 -0.00001 -0.00008 0.00011 -0.00009 0.00009 0.00011 -0.00002 0.00006 0.00005 0.00006 -0.00004 0.00009 0.00011 -0.00002 -0.00010 -0.00010 0.00004 0.00001 0.00005 -0.00003 -0.00003 -0.00002 -0.00016 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00004 0.00021 0.00001 0.00012 -0.00013 -0.00005 0.00007 -0.00002 0.00011 -0.00008 -0.00002 0.00008 -0.00014 0.00007 0.00030 -0.00028 -0.00001 0.00000 0.00002 -0.00002 0.00009 -0.00014 0.00005 -0.00003 0.00002 -0.00003 0.00001 0.00002 0.00001 0.00006 -0.00009 0.00003 -0.00004 -0.00002 -0.00005 0.00004 0.00003 0.00004 -0.00004 -0.00002 0.00006 -0.00002 0.00002 0.00003 0.00000 0.00000 -0.00004 0.00000 -0.00001 0.00004 0.00001 -0.00001 -0.00003 -0.00005 -0.00005 -0.00004 0.00002 0.00002 0.00001 0.00002 -0.00002 -0.00001 -0.00002 -0.00001 0.00001 0.00003 0.00000 0.00002 -0.00001 -0.00001 -0.00002 -0.00002 -0.00006 -0.00005 -0.00005 -0.00005 -0.00004 -0.00004 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00008 -0.00007 -0.00006 -0.00008 -0.00007 -0.00007 -0.00002 0.00001 -0.00004 -0.00001 0.00002 -0.00001 -0.00001 -0.00004 0.00015 -0.00076 0.00035 -0.00063 -0.00011 0.00020 -0.00015 0.00042 -0.00013 0.00060 0.00016 -0.00026 -0.00012 -0.00011 0.00008 -0.00024 0.00004 0.00017 0.00007 0.00012 0.00005 0.00102 0.00013 0.00007 0.00011 0.00003 0.00007 0.00005 0.00010 0.00000 -0.00030 0.00011 0.00019 -0.00002 -0.00003 0.00005 -0.00007 -0.00027 0.00034 -0.00008 -0.00008 0.00016 0.00016 -0.00027 0.00011 -0.00005 -0.00001 0.00006 -0.00031 0.00044 -0.00012 0.00027 -0.00010 0.00026 -0.00016 -0.00016 -0.00012 0.00021 0.00010 -0.00031 0.00017 0.00000 0.00021 -0.00012 -0.00020 -0.00008 0.00031 0.00021 -0.00052 -0.00047 -0.00009 -0.00004 0.00004 0.00004 0.00046 0.00012 0.00013 0.00030 -0.00038 0.00019 -0.00004 -0.00007 0.00019 -0.00030 -0.00008 -0.00013 -0.00020 -0.00025 0.00007 0.00006 0.00018 0.00017 -0.00027 -0.00007 -0.00039 -0.00019 0.00006 0.00005 0.00011 0.00010 0.00050 0.00040 0.00036 0.00044 0.00035 0.00031 -0.00002 0.00001 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 -0.00005 -0.00002 -0.00005 0.00064 0.00060 0.00065 0.00064 0.00060 0.00065 0.00010 0.00014 -0.00014 -0.00010 0.00042 -0.00036 0.00038 -0.00040 0.00006 -0.00064 0.00026 -0.00054 -0.00001 0.00018 -0.00009 0.00047 -0.00008 0.00057 0.00025 -0.00016 -0.00014 -0.00021 -0.00003 -0.00021 0.00005 0.00022 0.00005 0.00009 0.00002 0.00087 0.00013 0.00007 0.00010 0.00004 0.00007 0.00005 0.00006 0.00021 -0.00029 0.00023 0.00006 -0.00007 0.00004 0.00003 0.00003 -0.00035 0.00032 0.00000 -0.00022 0.00023 0.00045 -0.00055 0.00010 -0.00005 0.00001 0.00004 -0.00023 0.00030 -0.00007 0.00024 -0.00008 0.00023 -0.00015 -0.00014 -0.00011 0.00027 0.00001 -0.00028 0.00013 -0.00002 0.00016 -0.00008 -0.00017 -0.00004 0.00027 0.00020 -0.00047 -0.00049 -0.00008 -0.00001 0.00005 0.00005 0.00042 0.00012 0.00012 0.00034 -0.00037 0.00017 -0.00007 -0.00011 0.00014 -0.00034 -0.00006 -0.00010 -0.00019 -0.00023 0.00005 0.00004 0.00016 0.00016 -0.00026 -0.00004 -0.00039 -0.00017 0.00005 0.00004 0.00009 0.00008 0.00043 0.00035 0.00031 0.00039 0.00031 0.00027 -0.00001 0.00002 -0.00001 0.00002 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 -0.00004 -0.00001 -0.00004 0.00056 0.00054 0.00058 0.00056 0.00054 0.00058 0.00008 0.00015 -0.00018 -0.00011 0.00043 -0.00037 0.00037 -0.00043 3.47563 3.44012 2.63976 2.72440 2.59667 2.79551 2.34835 2.73647 2.69490 2.79769 2.67569 2.87033 2.65677 2.69112 2.65377 2.85762 2.06563 2.63748 2.08317 2.07626 2.08308 2.76014 2.08845 2.08224 2.08840 2.08013 2.07981 2.07992 2.13776 2.22570 2.06172 2.19032 2.03114 2.03727 2.15343 2.09248 2.14604 1.99312 2.14402 2.03746 2.14092 2.10481 2.08670 2.01206 2.18443 2.10147 2.06636 2.11536 1.96911 2.22932 2.08476 1.93829 1.93177 1.93926 1.89638 1.85944 1.89652 2.16132 1.95296 2.16890 1.94007 1.93345 1.94005 1.89461 1.85843 1.89482 2.04921 1.99777 2.23621 1.79714 1.94045 1.94023 1.92803 1.92787 1.92672 0.00145 -3.14011 3.14113 -0.00132 3.13993 -0.00203 3.13990 1.07520 -1.07888 0.00094 -3.14021 -3.14124 0.00078 3.14099 -0.00063 -0.00006 3.14150 -0.00110 3.14083 3.13991 -0.00134 3.14079 -0.00075 -0.00122 3.14043 1.03514 -3.14009 -1.03131 -2.10600 0.00195 2.11073 3.14159 0.00015 0.00002 -3.14142 -3.14139 0.00016 0.00024 -3.14140 0.00022 -3.14152 -3.14140 0.00004 1.03551 -3.13963 -1.03134 -2.10605 0.00200 2.11029 0.00062 -3.13972 -3.14137 0.00148 -3.14062 0.00000 -0.00015 3.14047 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000316 0.000081 0.002235 0.000600 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.203372e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 2 3 3 4 4 5 6 6 6 7 7 8 9 9 9 11 12 13 13 13 14 15 15 15 17 17 17 10 14 8 16 12 17 16 7 8 12 10 13 11 10 11 15 18 14 19 20 21 16 22 23 24 25 26 27 1.8392 1.8208 1.3968 1.442 1.3741 1.4792 1.2427 1.4478 1.4261 1.4802 1.4158 1.519 1.406 1.4242 1.4043 1.5123 1.0931 1.3956 1.1023 1.0987 1.1023 1.4601 1.1051 1.1018 1.1051 1.1007 1.1006 1.1006 -DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 8 12 7 7 8 6 6 10 3 3 6 10 10 11 1 1 7 8 8 9 4 4 6 7 7 7 19 19 20 2 2 12 9 9 9 22 22 23 3 3 5 4 4 4 25 25 26 3 4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 16 17 8 12 12 10 13 13 6 11 11 11 15 15 7 9 9 9 18 18 6 14 14 19 20 21 20 21 21 12 16 16 22 23 24 23 24 24 5 14 14 25 26 27 26 27 27 122.4814 127.5111 118.1448 125.4832 116.3721 116.731 123.3805 119.8885 122.9572 114.2176 122.8252 116.7379 122.6784 120.5837 119.5331 115.3139 125.153 120.4081 118.3929 121.1991 112.8347 127.7134 119.452 111.0418 110.6868 111.0985 108.6635 106.5466 108.6689 123.8192 111.8958 124.2849 111.1503 110.7797 111.1473 108.5577 106.4901 108.5674 117.3954 114.4524 128.1522 102.9965 111.184 111.1677 110.4654 110.4563 110.3688 -DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001 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 16 16 8 8 17 17 12 12 12 8 8 12 12 7 7 12 12 7 7 8 8 6 6 13 13 6 6 6 10 10 10 3 3 6 6 11 11 15 15 10 10 15 15 10 10 10 11 11 11 4 4 6 6 2 2 12 3 3 3 3 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 14 14 14 8 8 16 16 12 12 17 17 17 7 7 7 7 8 8 8 8 12 12 12 12 10 10 10 10 13 13 13 13 13 13 11 11 11 11 10 10 10 10 11 11 11 11 15 15 15 15 15 15 14 14 14 14 16 16 16 6 11 5 14 6 14 25 26 27 10 13 10 13 3 11 3 11 4 14 4 14 1 9 1 9 19 20 21 19 20 21 9 18 9 18 1 7 1 7 8 18 8 18 22 23 24 22 23 24 2 16 2 16 3 5 3 0.0764 -179.9222 179.954 -0.0546 179.8949 -0.1124 179.9095 61.5965 -61.7958 0.0575 -179.9153 -179.9693 0.0579 179.9628 -0.0387 -0.0128 179.9856 -0.0478 179.9589 179.9258 -0.0675 179.951 -0.0454 -0.0751 179.9284 59.2845 -179.9338 -59.1073 -120.6875 0.0942 120.9207 180.0004 0.0073 0.0018 -179.9912 -179.9872 0.0095 0.015 -179.9884 0.0135 -179.9936 -179.9886 0.0043 59.2983 -179.9183 -59.1248 -120.6995 0.0839 120.8774 0.0311 -179.9015 -179.9767 0.0907 -179.9691 0.0211 -0.0295 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 263.03259999999983 AuxInfo=1/0/N:15,13,17,11,9,7,8,6,10,14,12,16,1,2,5,4,3/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1/rA:27ClClOOO1C3C3C3C3C3C3C3CC3CC3CHHHHHHHHHH/rB:;;;;;s6;s3s6;;s1s7s9;s8s9;s4s6;s7;s2s12;s9;s3s5s14;s4;s11;s13;s13;s13;s15;s15;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.007854 0.000000 5.827342 3.958362 0.000000 5.329016 3.205729 4.157885 0.000000 7.888512 2.973048 2.197593 4.848702 0.000000 4.024881 4.071208 2.435463 2.326265 4.069600 0.000000 2.707897 5.300765 3.704251 2.787648 5.490228 1.429401 0.000000 4.475234 4.487534 1.356748 3.619783 3.455371 1.416890 2.436029 0.000000 2.679368 6.769003 3.601445 5.036875 5.793792 2.853239 2.475381 2.410010 0.000000 1.721859 6.492622 4.108215 4.179054 6.171331 2.427509 1.394978 2.754273 1.420843 0.000000 3.971681 5.886583 2.321351 4.806396 4.513493 2.480871 2.847742 1.406935 1.388135 2.415896 0.000000 5.274871 2.734681 2.815686 1.352264 3.620173 1.458916 2.567044 2.450237 4.307527 3.805255 3.772654 0.000000 3.046146 5.593854 4.958291 2.508520 6.467426 2.525486 1.485955 3.804800 3.836560 2.513308 4.333638 3.020778 0.000000 6.468755 1.702697 2.448144 2.450424 2.417325 2.455810 3.794820 2.791757 5.071863 4.879327 4.195844 1.372741 4.391928 0.000000 2.950704 8.224349 4.825751 6.490292 7.013388 4.339273 3.820943 3.786314 1.486421 2.519769 2.505015 5.793934 5.029965 6.522580 0.000000 6.780341 2.614760 1.448878 3.758005 1.195553 2.888379 4.315092 2.451975 4.856600 5.076907 3.688047 2.472479 5.272307 1.444531 6.179944 0.000000 6.692408 2.903170 5.187441 1.454820 5.332276 3.716837 4.230520 4.902447 6.483765 5.624909 6.173445 2.462623 3.729516 2.986761 7.942672 4.430269 0.000000 4.852598 6.400016 2.505427 5.747075 4.528484 3.450291 3.937608 2.155658 2.173469 3.424491 1.090581 4.605581 5.423563 4.772872 2.759491 3.954133 7.056792 0.000000 3.806926 5.319643 5.179640 2.245643 6.477735 2.830835 2.144884 4.158050 4.485276 3.248597 4.842564 2.977715 1.105128 4.296236 5.714232 5.307593 3.275657 5.908241 0.000000 2.533084 6.686052 5.869457 3.561657 7.502133 3.478519 2.191604 4.626916 4.108567 2.688669 4.896654 4.113000 1.097679 5.481658 5.052901 6.307150 4.675973 5.974945 1.765812 0.000000 3.806958 5.318787 5.179346 2.244796 6.477480 2.830551 2.144851 4.157858 4.485450 3.248725 4.842559 2.977088 1.105164 4.295621 5.714530 5.307232 3.274699 5.908237 1.767330 1.765914 0.000000 2.849574 8.772743 5.511470 6.870841 7.685312 4.842688 4.163596 4.433676 2.149995 2.835483 3.243366 6.282527 5.218181 7.087455 1.103354 6.825354 8.315438 3.534503 5.784025 5.099518 6.047768 0.000000 4.049052 8.530090 4.835464 7.159706 6.944579 4.893492 4.640840 4.045660 2.168135 3.455426 2.643613 6.303812 5.957323 6.837323 1.098874 6.265153 8.592276 2.436436 6.602252 6.078576 6.603118 1.771909 0.000000 2.852532 8.771635 5.509531 6.871183 7.683356 4.842458 4.164522 4.432390 2.149744 2.836800 3.241681 6.282180 5.219882 7.086429 1.103365 6.823710 8.315693 3.531921 6.049330 5.101884 5.785618 1.765825 1.772053 0.000000 6.637648 3.993658 6.065929 1.977869 6.394680 4.283036 4.455587 5.597652 6.865694 5.826029 6.761428 3.258363 3.591719 4.011485 8.269783 5.442221 1.099746 7.720741 3.070804 4.359156 3.069932 8.564280 9.022643 8.565048 0.000000 7.265733 2.645061 5.306568 2.103784 5.201851 4.120225 4.766784 5.178731 6.900923 6.133632 6.487002 2.805640 4.381710 3.029102 8.364602 4.416293 1.093718 7.306621 3.729449 5.334509 4.138667 8.672164 8.957741 8.856137 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0.000000 4.595367 4.615965 1.396763 3.671324 3.583986 1.426122 2.465350 0.000000 2.766022 6.933535 3.661951 5.135044 5.951099 2.889879 2.520837 2.438782 0.000000 1.839189 6.639140 4.150658 4.263906 6.301153 2.438170 1.415784 2.757364 1.424188 0.000000 4.072682 6.012959 2.353473 4.863663 4.646589 2.486849 2.872788 1.405974 1.404329 2.408343 0.000000 5.422935 2.844536 2.847643 1.374100 3.690870 1.480173 2.602888 2.469830 4.364323 3.842642 3.792947 0.000000 3.092306 5.819896 5.088424 2.661817 6.668905 2.612203 1.518999 3.888421 3.887637 2.540693 4.390101 3.143397 0.000000 6.623847 1.820772 2.440161 2.486342 2.432765 2.483934 3.843538 2.800548 5.119625 4.915329 4.202705 1.395577 4.535468 0.000000 3.052085 8.403881 4.884191 6.623334 7.170900 4.402177 3.904564 3.827313 1.512299 2.577039 2.533835 5.875811 5.110776 6.584036 0.000000 6.951816 2.725823 1.441975 3.822989 1.242743 2.947034 4.391964 2.488670 4.918918 5.128809 3.714030 2.524956 5.431868 1.460142 6.241730 0.000000 6.866466 3.042904 5.319990 1.479224 5.465743 3.815399 4.309655 5.014868 6.612446 5.724346 6.280305 2.559613 3.857049 3.129282 8.102493 4.588718 0.000000 4.946970 6.513630 2.518134 5.799352 4.652226 3.456747 3.965074 2.152463 2.181109 3.418951 1.093060 4.621703 5.482907 4.767881 2.764463 3.959926 7.165772 0.000000 3.841005 5.576954 5.334366 2.421070 6.705021 2.932762 2.173691 4.260867 4.542693 3.274170 4.912377 3.128431 1.102340 4.477280 5.796810 5.501370 3.422421 5.983289 0.000000 2.447783 6.918438 5.928207 3.743833 7.659881 3.509036 2.166448 4.630811 4.044309 2.620233 4.851956 4.218340 1.098661 5.602512 5.014335 6.417438 4.858171 5.928544 1.788110 0.000000 3.842840 5.573603 5.335125 2.417509 6.704237 2.932507 2.174377 4.261874 4.545067 3.276109 4.914389 3.126221 1.102307 4.475043 5.799628 5.500605 3.417093 5.985507 1.767018 1.788144 0.000000 2.945517 8.959985 5.571393 7.015508 7.843812 4.910808 4.252965 4.476021 2.171243 2.901719 3.269504 6.372336 5.300740 7.156960 1.105095 6.891997 8.481907 3.537361 5.866430 5.067260 6.130335 0.000000 4.151354 8.636076 4.822616 7.233891 7.030436 4.901721 4.684527 4.027471 2.164121 3.479729 2.623822 6.323739 6.012001 6.826425 1.101837 6.249770 8.700588 2.391213 6.660350 6.023197 6.662838 1.791739 0.000000 2.942708 8.959645 5.572504 7.015118 7.844493 4.910561 4.252211 4.476614 2.171193 2.900557 3.270475 6.372045 5.299985 7.156783 1.105078 6.892481 8.481039 3.539052 6.127031 5.065751 5.869282 1.770795 1.791834 0.000000 6.799567 4.134762 6.193823 2.032752 6.529160 4.376995 4.530499 5.702670 6.987612 5.924878 6.860855 3.353796 3.707660 4.148149 8.427309 5.595601 1.100736 7.821901 3.197395 4.561443 3.193274 8.730444 9.132302 8.730050 0.000000 7.476104 2.773165 5.465285 2.139134 5.343854 4.249237 4.879352 5.323522 7.065493 6.266636 6.628768 2.922467 4.539530 3.190172 8.559077 4.595857 1.100551 7.450267 3.916249 5.542219 4.299072 8.875500 9.099214 9.052765 1.808303 0.000000 7.471483 2.779594 5.467791 2.138985 5.348727 4.248471 4.876606 5.323988 7.063512 6.263585 6.628356 2.923423 4.535807 3.193597 8.556728 4.599660 1.100621 7.450533 4.301795 5.537346 3.906919 9.051341 9.097316 8.871566 1.808260 1.807149 0.000000 0.6980444 0.2382546 0.1782286 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= 199 199 199 199 199 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 8515 NPrTT= 42580 LenC2= 7497 LenP2D= 24185. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 2.82D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 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= 199 199 199 199 199 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1607.65482633349 -1607.57322491317 0.081601420316 -1607.84160741400 -0.268382500827 -1607.85403563099 -0.012428216987 -1607.97377399787 -0.119738366882 -1607.98330910862 -0.009535110755 -1607.98461496213 -0.001305853510 -1607.98495943946 -0.000344477332 -1607.98499402252 -0.000034583051 -1607.98499474454 -0.000000722029 -1607.98512059804 -0.000125853493 -1607.98512104135 -0.000000443315 -1607.98512078697 0.000000254379 -1607.98512118860 -0.000000401629 -1607.98512119293 -0.000000004324 -1607.98512119369 -0.000000000765 -1607.98512119377 -0.000000000080 -1607.98512119376 0.000000000011 -1607.98512119376 -0.000000000002 -1607.98512119 19 1.603470338933e+03 -6.681807497722e+03 2.025638899946e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886333. IVT= 148384 IEndB= 148384 NGot= 402653184 MDV= 175201620 LenX= 175201620 LenY= 175158743 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.24090374e-01 -1.78522338e+00 3.67555181e-02 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 17 17 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.043019924 -0.025909918 0.003589846 0.058191587 -0.014286235 -0.006113743 0.008131607 0.003678469 -0.000681952 0.008536772 -0.003541844 -0.000930437 0.069381415 0.042534042 -0.005798381 -0.003117952 0.011475834 0.000535914 0.006664243 -0.003157783 -0.000715812 -0.017179619 -0.001785392 0.001667137 -0.002415268 -0.000581571 0.000236996 0.029469489 0.022914435 -0.002332634 0.005908410 -0.001803274 -0.000617823 -0.020262803 0.006563670 0.002180661 -0.003929453 -0.025763209 -0.000288765 -0.027551801 0.021346639 0.003241589 -0.014288111 0.009435661 0.001658268 -0.056342583 -0.020021279 0.005070851 -0.006756041 -0.018239166 0.000210590 -0.000001232 0.001175249 0.000030892 -0.001282529 -0.000173206 -0.001918545 -0.005203861 0.005470151 0.000657188 -0.000905597 -0.000287895 0.002159659 -0.001425750 -0.001175457 0.001052487 0.003632575 0.002090220 -0.000319733 -0.001645443 -0.001127084 -0.000812110 0.005615710 -0.004600670 -0.000677040 0.005020137 -0.002131223 0.000614846 0.004776021 -0.002099165 -0.001699948 0.069381415 0.016396070 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1608.01156100203 -1608.01156858648 -0.000007584454 -1608.01156793412 0.000000652361 -1608.01156884542 -0.000000911297 -1608.01156890481 -0.000000059395 -1608.01156891154 -0.000000006728 -1608.01156891440 -0.000000002857 -1608.01156891453 -0.000000000132 -1608.01156891453 0.000000000005 -1608.01156891448 0.000000000046 -1608.01156891 10 1.602211170907e+03 -6.616185778374e+03 1.993592256132e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886333. IVT= 148384 IEndB= 148384 NGot= 402653184 MDV= 175201620 LenX= 175201620 LenY= 175158743 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.722915 -100.715259 -18.834858 -18.832105 -18.761821 -10.043632 -10.028324 -9.998943 -9.987235 -9.979317 -9.977027 -9.959941 -9.958930 -9.952407 -9.928603 -9.909517 -9.900792 -9.201850 -9.194369 -7.028281 -7.019916 -7.013530 -7.013130 -7.006569 -7.006099 -1.028651 -1.012791 -0.955803 -0.832480 -0.814002 -0.782918 -0.759288 -0.725575 -0.704826 -0.683840 -0.648641 -0.643080 -0.596540 -0.582469 -0.555536 -0.522977 -0.498700 -0.485874 -0.464775 -0.448933 -0.429042 -0.424788 -0.422074 -0.399915 -0.399257 -0.393082 -0.383137 -0.381803 -0.374167 -0.365983 -0.356271 -0.349499 -0.348251 -0.343189 -0.323510 -0.323204 -0.308396 -0.306150 -0.279822 -0.278852 -0.275123 -0.255955 -0.238576 -0.223991 -0.215483 -0.104080 -0.059231 -0.050883 -0.049660 -0.027485 0.011541 0.021577 0.056600 0.075249 0.087895 0.093785 0.098765 0.111663 0.120450 0.137925 0.141970 0.149011 0.150952 0.155815 0.163845 0.168914 0.173374 0.181312 0.203471 0.205052 0.205399 0.216868 0.229867 0.233729 0.238680 0.244628 0.245429 0.247121 0.254500 0.256036 0.277321 0.299952 0.302777 0.306039 0.318651 0.331848 0.332646 0.344036 0.349317 0.360932 0.361373 0.367485 0.381620 0.389751 0.395320 0.404345 0.420126 0.429060 0.434116 0.454250 0.459945 0.463490 0.474201 0.497034 0.502814 0.525711 0.534869 0.554374 0.565807 0.585711 0.608488 0.660830 0.665179 0.668970 0.678368 0.693481 0.702987 0.726321 0.744615 0.750390 0.782699 0.793941 0.812734 0.829891 0.838061 0.855238 0.863427 0.870611 0.891741 0.903146 0.913782 0.956080 0.964466 0.977251 1.016701 1.020450 1.033237 1.056989 1.058072 1.069430 1.094932 1.118528 1.119978 1.126914 1.134201 1.146015 1.197157 1.204216 1.223721 1.284111 1.308419 1.383208 1.389677 1.664410 1.705542 1.771017 5.867826 5.874367 5.893657 5.906782 5.950266 5.951724 8.839357 8.858548 22.230004 22.444675 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-0.00829 0.01012 0.02424 -0.03435 -0.02424 0.00739 -0.00217 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 27 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|27 H 1S|2S 0.74383 1.22402 0.97482 1.00973 1.08839 0.93074 1.78676 1.79867 1.80209 0.22862 0.22745 0.22785 0.71879 0.87306 0.90960 0.66929 0.85754 0.97484 0.74385 1.22400 0.97499 1.00955 1.09445 0.92576 1.78253 1.80196 1.80268 0.22901 0.22683 0.22780 0.66501 0.91888 0.91732 0.58587 0.90028 0.97259 1.13238 0.85924 0.95329 0.90004 0.98941 1.19978 1.23778 0.14043 0.37413 0.45489 1.13227 0.85943 0.94060 0.89195 1.16743 1.00160 1.27810 0.35320 0.19281 0.46862 1.13255 0.85910 0.98120 0.85520 1.15029 1.18903 1.03063 0.29699 0.32072 0.36728 1.17425 0.81384 0.74059 0.51785 0.88644 0.89809 0.84834 -0.09012 -0.14613 0.24753 1.17441 0.81384 0.75435 0.39973 0.88523 0.91985 0.76106 -0.26912 -0.10805 0.18824 1.17440 0.81376 0.77084 0.34195 0.83293 0.89457 0.81819 -0.01460 -0.00904 0.19187 1.17442 0.81393 0.76082 0.36199 0.92413 0.89797 0.75050 -0.11105 -0.37545 0.19201 1.17446 0.81376 0.73169 0.81643 0.78692 0.88784 0.86086 0.06060 0.17980 0.27147 1.17430 0.81400 0.74739 0.57185 0.89914 0.94841 0.79696 0.18448 0.22507 0.24153 1.17447 0.81379 0.77458 0.28281 0.94528 0.77803 0.79545 -0.16727 -0.03169 0.17701 1.17417 0.81425 0.72388 0.71934 0.96231 0.84454 0.93230 0.22728 0.14452 0.23378 1.17430 0.81399 0.72222 0.73625 0.77871 0.88512 0.92411 -0.03547 0.15418 0.30553 1.17418 0.81431 0.72307 0.72622 0.88420 0.91989 0.93427 0.16223 0.23304 0.22889 1.17454 0.81391 0.79586 0.19960 0.78719 0.90176 0.78101 0.09954 0.12585 0.15812 1.17439 0.81428 0.75229 0.68857 0.80350 0.83566 0.98341 0.11371 0.14564 0.19772 0.50956 0.20912 0.50671 0.24821 0.50955 0.24754 0.50672 0.24816 0.50464 0.24460 0.51180 0.25655 0.50464 0.24461 0.51299 0.25056 0.51013 0.23896 0.51013 0.23904 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 27 Cl Cl O O O C C C C C C C C C C C C H H H H H H H H H H -0.046080 -0.003346 -0.241370 -0.286008 -0.182997 0.109309 0.480465 0.185144 0.610732 -0.583830 -0.603145 0.457530 -0.776376 -0.458940 -0.800303 0.162626 -0.509162 0.281316 0.245073 0.242910 0.245122 0.250759 0.231646 0.250742 0.236453 0.250908 0.250821 0.00000 -1.00952120e+00 -1.78672427e+00 5.47766905e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.5659 -4.5414 0.1392 5.2180 -119.9975 -106.9661 -112.5044 -24.2577 0.5809 3.3583 -6.8415 6.1899 0.6516 -24.2577 0.5809 3.3583 7.2625 -17.4138 55.1421 -1.7129 -16.7015 24.6748 20.8237 9.6939 18.3723 6.5208 -5167.4792 -1833.3494 -202.1783 -197.2834 248.5872 -128.0805 -4.4982 233.8015 -33.7908 -1150.2260 -878.1287 -355.6136 19.0770 75.7615 14.7876 0 -1608.0115689 4.431E-9 1.051E-4 -5.0864813,4.6020251,0.4844562,-18.0350407,0.4318938,2.4968466 C01 [X(C12H10Cl2O3)] -1.0095212 -1.7867243 0.0547767 @ -0.000070707 0.000093049 0.000010905 -0.000131894 0.000135512 0.000018606 0.000208601 0.000032072 -0.000010387 -0.000032561 -0.000023374 0.000011001 0.000078256 -0.000059974 0.000000557 0.000039484 0.000137371 -0.000005428 -0.000048686 -0.000151415 0.000002392 -0.000198372 -0.000148416 0.000016402 0.000000224 0.000006421 0.000000408 -0.000085355 0.000075451 0.000008439 0.000060825 -0.000039669 0.000002249 0.000030527 -0.000021782 -0.000010908 0.000029166 0.000079614 -0.000013612 0.000436733 -0.000316279 -0.000045491 0.000083862 -0.000098238 -0.000023907 -0.000317733 0.000452035 0.000016030 0.000121458 -0.000093079 -0.000026994 0.000000186 0.000025491 -0.000001151 -0.000011547 -0.000032757 -0.000002268 -0.000029288 -0.000010105 0.000002692 -0.000005004 -0.000027666 0.000013178 -0.000036921 -0.000002233 0.000034138 0.000006465 0.000025456 -0.000003102 -0.000042134 -0.000008922 -0.000012686 -0.000047358 -0.000001697 0.000006052 -0.000015134 -0.000010530 0.000038399 -0.000023092 -0.000016336 -0.000025515 263.03259999999983 AuxInfo=1/0/N:15,13,17,11,9,7,8,6,10,14,12,16,1,2,5,4,3/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1/rA:27ClClOOO1C3C3C3C3C3C3C3CC3CC3CHHHHHHHHHH/rB:;;;;;s6;s3s6;;s1s7s9;s8s9;s4s6;s7;s2s12;s9;s3s5s14;s4;s11;s13;s13;s13;s15;s15;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2071 CBGUSER 000297690 EM64L-G09RevD.01 21-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C12H10Cl2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 263.03259999999983 0 1 AuxInfo=1/0/N:15,13,17,11,9,7,8,6,10,14,12,16,1,2,5,4,3/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1/rA:27ClClOOO1C3C3C3C3C3C3C3CC3CC3CHHHHHHHHHH/rB:;;;;;s6;s3s6;;s1s7s9;s8s9;s4s6;s7;s2s12;s9;s3s5s14;s4;s11;s13;s13;s13;s15;s15;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20710.inp" -scrdir="/scratch/" chk=000297690-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 000297690 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 35 35 16 16 16 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 15.9949146 15.9949146 15.9949146 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 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 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| 0.000519 0.000125 0.005986 0.002203 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.093857e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1412.3707366659 206 472 206 70 70 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 27 27 27 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 0 263.03259999999983 AuxInfo=1/0/N:15,13,17,11,9,7,8,6,10,14,12,16,1,2,5,4,3/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1/rA:27ClClOOO1C3C3C3C3C3C3C3CC3CC3CHHHHHHHHHH/rB:;;;;;s6;s3s6;;s1s7s9;s8s9;s4s6;s7;s2s12;s9;s3s5s14;s4;s11;s13;s13;s13;s15;s15;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.266253 0.000000 5.986219 4.061806 0.000000 5.511988 3.277285 4.215520 0.000000 8.135541 2.992821 2.296258 4.912129 0.000000 4.148931 4.205727 2.480336 2.378586 4.185794 0.000000 2.820303 5.446965 3.771801 2.855176 5.627628 1.447829 0.000000 4.595367 4.615965 1.396763 3.671324 3.583986 1.426123 2.465350 0.000000 2.766022 6.933535 3.661952 5.135044 5.951100 2.889880 2.520837 2.438782 0.000000 1.839189 6.639140 4.150658 4.263906 6.301153 2.438170 1.415784 2.757365 1.424187 0.000000 4.072682 6.012960 2.353474 4.863663 4.646590 2.486849 2.872789 1.405974 1.404329 2.408343 0.000000 5.422935 2.844536 2.847643 1.374100 3.690870 1.480173 2.602889 2.469831 4.364323 3.842643 3.792948 0.000000 3.092306 5.819896 5.088425 2.661816 6.668905 2.612203 1.518999 3.888422 3.887637 2.540693 4.390101 3.143397 0.000000 6.623848 1.820772 2.440161 2.486342 2.432766 2.483934 3.843539 2.800549 5.119625 4.915330 4.202706 1.395577 4.535468 0.000000 3.052085 8.403881 4.884191 6.623334 7.170901 4.402178 3.904564 3.827313 1.512299 2.577038 2.533835 5.875812 5.110776 6.584037 0.000000 6.951817 2.725823 1.441975 3.822989 1.242742 2.947035 4.391964 2.488671 4.918919 5.128809 3.714031 2.524957 5.431869 1.460143 6.241731 0.000000 6.866466 3.042904 5.319990 1.479224 5.465743 3.815399 4.309655 5.014868 6.612446 5.724346 6.280305 2.559613 3.857048 3.129282 8.102493 4.588718 0.000000 4.946970 6.513631 2.518134 5.799352 4.652227 3.456747 3.965074 2.152463 2.181109 3.418951 1.093060 4.621704 5.482907 4.767881 2.764463 3.959927 7.165772 0.000000 3.841005 5.576954 5.334366 2.421070 6.705022 2.932762 2.173690 4.260867 4.542693 3.274170 4.912377 3.128431 1.102340 4.477280 5.796810 5.501371 3.422422 5.983290 0.000000 2.447783 6.918438 5.928208 3.743833 7.659882 3.509036 2.166448 4.630811 4.044309 2.620234 4.851956 4.218340 1.098662 5.602512 5.014335 6.417439 4.858171 5.928544 1.788110 0.000000 3.842841 5.573603 5.335126 2.417509 6.704238 2.932507 2.174377 4.261875 4.545067 3.276109 4.914389 3.126221 1.102307 4.475044 5.799628 5.500606 3.417093 5.985507 1.767018 1.788144 0.000000 2.945517 8.959984 5.571393 7.015508 7.843812 4.910808 4.252965 4.476021 2.171243 2.901719 3.269503 6.372337 5.300741 7.156961 1.105094 6.891997 8.481907 3.537361 5.866430 5.067260 6.130336 0.000000 4.151353 8.636076 4.822616 7.233890 7.030436 4.901721 4.684527 4.027471 2.164121 3.479728 2.623822 6.323740 6.012002 6.826426 1.101837 6.249771 8.700588 2.391213 6.660350 6.023197 6.662838 1.791738 0.000000 2.942708 8.959645 5.572504 7.015117 7.844493 4.910561 4.252211 4.476614 2.171193 2.900556 3.270475 6.372046 5.299986 7.156784 1.105078 6.892482 8.481038 3.539052 6.127030 5.065751 5.869282 1.770795 1.791833 0.000000 6.799567 4.134762 6.193824 2.032752 6.529161 4.376995 4.530498 5.702670 6.987612 5.924878 6.860856 3.353796 3.707659 4.148149 8.427309 5.595602 1.100737 7.821901 3.197395 4.561443 3.193274 8.730444 9.132302 8.730050 0.000000 7.476104 2.773165 5.465285 2.139134 5.343855 4.249237 4.879352 5.323522 7.065494 6.266637 6.628769 2.922467 4.539530 3.190172 8.559077 4.595857 1.100552 7.450268 3.916249 5.542219 4.299072 8.875500 9.099215 9.052765 1.808303 0.000000 7.471482 2.779594 5.467791 2.138985 5.348727 4.248470 4.876605 5.323988 7.063512 6.263585 6.628356 2.923422 4.535806 3.193596 8.556727 4.599660 1.100621 7.450533 4.301795 5.537346 3.906919 9.051341 9.097316 8.871565 1.808260 1.807150 0.000000 C12H10Cl2O3 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 0 263.03259999999983 AuxInfo=1/0/N:15,13,17,11,9,7,8,6,10,14,12,16,1,2,5,4,3/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1/rA:27ClClOOO1C3C3C3C3C3C3C3CC3CC3CHHHHHHHHHH/rB:;;;;;s6;s3s6;;s1s7s9;s8s9;s4s6;s7;s2s12;s9;s3s5s14;s4;s11;s13;s13;s13;s15;s15;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6980443 0.2382546 0.1782286 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= 8515 NPrTT= 42580 LenC2= 7497 LenP2D= 24185. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 2.82D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 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= 199 199 199 199 199 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1607.69928359053 -1607.25654020271 0.442743387814 -1607.77010982129 -0.513569618573 -1607.93469120718 -0.164581385898 -1607.97374520326 -0.039053996077 -1608.00893584479 -0.035190641526 -1608.01100309345 -0.002067248663 -1608.01131583089 -0.000312737438 -1608.01137387579 -0.000058044906 -1608.01137785168 -0.000003975889 -1608.01155418876 -0.000176337073 -1608.01155393725 0.000000251509 -1608.01155430071 -0.000000363465 -1608.01155452421 -0.000000223497 -1608.01155462036 -0.000000096154 -1608.01155462292 -0.000000002556 -1608.01155462328 -0.000000000359 -1608.01155462328 0.000000000000 -1608.01155462328 -0.000000000003 -1608.01155462 19 1.602211181769e+03 -6.616185680508e+03 1.993592207450e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=231886669. IVT= 148720 IEndB= 148720 NGot= 402653184 MDV= 175201284 LenX= 175201284 LenY= 175158407 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= 21321 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 402652704 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=231746178. 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 1.13D-14 1.19D-09 XBig12= 6.89D+02 1.86D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 1.13D-14 1.19D-09 XBig12= 1.91D+02 2.32D+00. 81 vectors produced by pass 2 Test12= 1.13D-14 1.19D-09 XBig12= 1.34D+00 2.46D-01. 81 vectors produced by pass 3 Test12= 1.13D-14 1.19D-09 XBig12= 1.97D-03 4.59D-03. 66 vectors produced by pass 4 Test12= 1.13D-14 1.19D-09 XBig12= 3.48D-07 6.49D-05. 16 vectors produced by pass 5 Test12= 1.13D-14 1.19D-09 XBig12= 7.11D-11 8.60D-07. 2 vectors produced by pass 6 Test12= 1.13D-14 1.19D-09 XBig12= 1.23D-14 2.01D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 408 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 172.65 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 262.223 5.792 182.221 0.011 0.001 73.502 510.131 62.589 381.780 0.043 0.012 114.703 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1583.500S 2018-04-21T12:57:12.000+02:00 -100.72292 -100.71526 -18.83486 -18.83210 -18.76182 -10.04362 -10.02832 -9.99894 -9.98723 -9.97932 -9.97702 -9.95995 -9.95893 -9.95241 -9.92860 -9.90952 -9.90079 -9.20185 -9.19437 -7.02828 -7.01992 -7.01353 -7.01313 -7.00657 -7.00610 -1.02865 -1.01279 -0.95580 -0.83248 -0.81400 -0.78292 -0.75929 -0.72558 -0.70483 -0.68384 -0.64864 -0.64308 -0.59654 -0.58247 -0.55553 -0.52298 -0.49870 -0.48587 -0.46478 -0.44893 -0.42904 -0.42478 -0.42207 -0.39991 -0.39926 -0.39308 -0.38314 -0.38180 -0.37417 -0.36598 -0.35627 -0.34950 -0.34825 -0.34319 -0.32351 -0.32321 -0.30839 -0.30615 -0.27982 -0.27885 -0.27512 -0.25595 -0.23857 -0.22399 -0.21548 -0.10408 -0.05923 -0.05088 -0.04966 -0.02748 0.01155 0.02158 0.05661 0.07526 0.08790 0.09378 0.09876 0.11166 0.12045 0.13793 0.14198 0.14901 0.15101 0.15581 0.16382 0.16891 0.17337 0.18132 0.20347 0.20506 0.20542 0.21686 0.22988 0.23373 0.23866 0.24461 0.24543 0.24713 0.25450 0.25604 0.27731 0.29998 0.30278 0.30604 0.31865 0.33184 0.33264 0.34405 0.34933 0.36094 0.36138 0.36748 0.38163 0.38973 0.39532 0.40435 0.42014 0.42906 0.43412 0.45428 0.45993 0.46349 0.47416 0.49705 0.50282 0.52572 0.53489 0.55442 0.56582 0.58572 0.60850 0.66081 0.66519 0.66898 0.67838 0.69349 0.70299 0.72632 0.74462 0.75042 0.78271 0.79395 0.81273 0.82987 0.83807 0.85524 0.86340 0.87061 0.89174 0.90315 0.91378 0.95608 0.96446 0.97724 1.01671 1.02046 1.03323 1.05698 1.05804 1.06937 1.09491 1.11852 1.11999 1.12687 1.13421 1.14597 1.19712 1.20417 1.22372 1.28409 1.30839 1.38320 1.38968 1.66442 1.70553 1.77101 5.86782 5.87435 5.89365 5.90678 5.95026 5.95172 8.83934 8.85855 22.23000 22.44468 22.48730 22.50242 22.54734 22.57862 22.61815 22.63284 22.65107 22.69341 22.69948 22.78434 41.50631 41.50944 41.56085 217.74599 217.76821 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 27 Cl Cl O O O C C C C C C C C C C C C H H H H H H H H H H -0.046066 -0.003361 -0.241393 -0.286044 -0.183003 0.109178 0.480748 0.185182 0.610796 -0.583924 -0.603180 0.457418 -0.776433 -0.458787 -0.800325 0.162602 -0.509072 0.281300 0.245071 0.242903 0.245118 0.250767 0.231651 0.250742 0.236427 0.250879 0.250807 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 17 Cl Cl O O O C C C C C C C C C C C C -0.046066 -0.003361 -0.241393 -0.286044 -0.183003 0.109178 0.480748 0.185182 0.610796 -0.583924 -0.321880 0.457418 -0.043341 -0.458787 -0.067165 0.162602 0.229042 0.00000 9.48690360e-01 1.82065066e+00 1.14488007e-04 2.62223085e+02 5.79175590e+00 1.82221006e+02 1.09164688e-02 1.19814114e-03 7.35024721e+01 -54.0744 -8.9404 -4.3990 -1.8173 -0.0024 -0.0022 -0.0014 27.7989 54.5959 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 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|A|A|A -54.0702 27.7955 54.5895 83.1887 113.8433 153.7739 156.5898 207.8080 218.5010 232.5103 243.0411 247.6298 254.9789 264.9718 283.4504 302.4778 314.5226 332.1734 370.1852 378.0718 450.6722 481.3679 528.5187 532.9195 552.2417 586.9096 595.6436 620.5050 657.0970 689.8610 711.2614 743.0513 819.9683 866.7818 880.4500 907.5613 976.1836 1003.7407 1037.7150 1037.9822 1048.6105 1053.8595 1103.7289 1109.9168 1131.7003 1173.7893 1197.0662 1287.8473 1311.6164 1361.1818 1372.8919 1402.4564 1407.8360 1424.8899 1446.7008 1459.6820 1462.1543 1464.9433 1466.7817 1471.8925 1473.1703 1525.4861 1569.9528 1608.6484 1677.4057 2990.7344 3013.5117 3013.9794 3070.6757 3093.0950 3103.6277 3131.5047 3132.9445 3135.3956 3172.5792 3.6811 4.2961 9.4925 4.8635 6.1711 7.3976 1.0570 3.5244 1.2216 1.7750 1.6515 7.7264 6.8928 4.4647 8.4983 6.0634 10.4219 4.5885 7.9182 3.6657 6.1566 7.1599 7.1691 3.7677 5.6916 5.9672 6.1454 5.3450 8.1397 9.0170 9.7302 5.1162 6.0587 10.4905 1.3959 7.6890 3.1361 2.8628 1.6753 1.5169 1.5455 2.8935 1.2405 7.6914 2.0266 2.0930 2.2707 4.3922 7.8526 6.1792 3.9470 1.2201 1.2490 2.2068 1.9237 1.0448 1.0745 1.0524 1.1535 1.0466 1.1449 5.2295 7.8430 7.5175 12.8183 1.0370 1.0291 1.0368 1.0969 1.0968 1.1002 1.0986 1.1056 1.1063 1.0930 0.0063 0.0020 0.0167 0.0198 0.0471 0.1031 0.0153 0.0897 0.0344 0.0565 0.0575 0.2791 0.2640 0.1847 0.4023 0.3269 0.6074 0.2983 0.6393 0.3087 0.7367 0.9775 1.1799 0.6305 1.0227 1.2111 1.2846 1.2125 2.0707 2.5284 2.9002 1.6643 2.4001 4.6437 0.6375 3.7314 1.7607 1.6994 1.0629 0.9629 1.0013 1.8934 0.8904 5.5826 1.5293 1.6990 1.9171 4.2920 7.9594 6.7455 4.3832 1.4140 1.4585 2.6399 2.3722 1.3116 1.3535 1.3307 1.4622 1.3359 1.4639 7.1701 11.3896 11.4616 21.2499 5.4652 5.5063 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