Gaussian 09 GINC-KIMIK2108 CBGUSER 000003558 EM64L-G09RevD.01 12-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 386.2739999999999 0 1 AuxInfo=1/0/N:15,11,12,6,8,13,14,7,9,10,2,1,5,3,4/E:(2,3)/CRV:1.3,7.3/rA:30BrBrClClClCCCCCCCCC3C3HHHHHHHHHHHHHHH/rB:;;;;;s1s6;s6;s3s7;s4s8;s9;s9;s2s10;s5s10;s14;s6;s6;s7;s8;s8;s11;s11;s11;s12;s12;s12;s13;s13;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7366.inp" -scrdir="/scratch/" chk=000003558.chk nprocshared=8 mem=21GB #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 000003558 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 79 79 35 35 35 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 78.9183361 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 3 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R29 1 2 3 4 5 6 6 6 6 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 13 14 15 15 7 13 9 10 14 7 8 16 17 9 18 10 19 20 11 12 13 14 21 22 23 24 25 26 27 28 15 29 30 1.9817 1.953 1.8202 1.8307 1.7503 1.5455 1.5447 1.0938 1.0934 1.5562 1.0969 1.5644 1.0927 1.099 1.5381 1.5348 1.5427 1.5379 1.0946 1.097 1.0961 1.0946 1.0949 1.0969 1.0951 1.0931 1.3421 1.0861 1.0832 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A48 A49 A50 A51 A52 A53 A54 7 7 7 8 8 16 1 1 1 6 6 9 6 6 6 10 10 19 3 3 3 7 7 11 4 4 4 8 8 13 9 9 9 21 21 22 9 9 9 24 24 25 2 2 2 10 10 27 5 5 10 14 14 29 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 8 16 17 16 17 17 6 9 18 9 18 18 10 19 20 19 20 20 7 11 12 11 12 12 8 13 14 13 14 14 21 22 23 22 23 23 24 25 26 25 26 26 10 27 28 27 28 28 10 15 15 29 30 30 112.6785 109.1391 109.1276 107.9938 110.3592 107.3926 107.5676 110.7378 103.2298 115.074 109.5221 110.0254 116.405 110.4589 107.3565 106.4746 109.141 106.6032 107.8477 105.5442 106.9412 112.5993 113.6903 109.7135 106.4986 106.4243 105.9302 112.1631 112.8833 112.3378 112.1783 111.2974 111.3274 106.2322 108.043 107.4988 111.6338 112.3416 110.94 107.9735 106.9529 106.7157 112.6431 104.8655 106.1924 112.6385 113.1466 106.7356 116.6617 116.5665 126.771 121.4399 122.5965 115.9635 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 8 8 8 16 16 16 17 17 17 7 7 7 16 16 16 17 17 17 1 1 1 6 6 6 18 18 18 6 6 6 19 19 19 20 20 20 3 3 3 7 7 7 12 12 12 3 3 3 7 7 7 11 11 11 4 4 4 8 8 8 14 14 14 4 4 8 8 13 13 5 5 10 10 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 14 14 14 14 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 1 9 18 1 9 18 1 9 18 10 19 20 10 19 20 10 19 20 3 11 12 3 11 12 3 11 12 4 13 14 4 13 14 4 13 14 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 2 27 28 2 27 28 2 27 28 5 15 5 15 5 15 29 30 29 30 -52.2173 -176.1478 59.31 67.7436 -56.1869 179.2709 -175.1747 60.8947 -63.6475 -176.7955 61.6592 -54.1979 62.585 -58.9603 -174.8174 -54.5289 -176.0742 68.0687 169.5782 53.54 -72.0253 -68.1815 175.7802 50.2149 56.0966 -59.9417 174.493 61.3456 -54.6987 177.1767 -175.0268 68.9288 -59.1958 -60.3149 -176.3593 55.5161 171.1926 52.3173 -67.5938 -71.3967 169.728 49.8168 56.298 -62.5773 177.5115 177.4612 56.0014 -63.3538 58.5451 -62.9147 177.7301 -68.5394 170.0008 50.6456 174.5534 56.1841 -64.9869 -69.3574 172.2733 51.1023 59.0552 -59.314 179.515 -64.1623 116.1748 179.6678 0.0049 51.6344 -128.0286 0.1702 -179.7257 179.8334 -0.0625 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 166 180 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 30 30 30 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= 39108 LenC2= 7597 LenP2D= 23478. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 206 RedAO= T EigKep= 1.85D-03 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 166 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00221 0.00244 0.00256 0.00293 0.00321 0.00502 0.00654 0.00743 0.02039 0.02528 0.02864 0.02945 0.03241 0.03504 0.03634 0.04258 0.04741 0.04844 0.04976 0.05230 0.05446 0.05499 0.05634 0.05679 0.05718 0.07272 0.07527 0.07753 0.08110 0.08633 0.08866 0.10604 0.11730 0.12233 0.12687 0.13374 0.15319 0.15690 0.16000 0.16000 0.16001 0.16017 0.16034 0.16038 0.16086 0.16229 0.16847 0.17832 0.19008 0.20218 0.21154 0.21671 0.22046 0.22340 0.22714 0.23387 0.24852 0.25725 0.26295 0.26682 0.26871 0.27926 0.28115 0.28635 0.28825 0.29508 0.30278 0.32967 0.33858 0.34020 0.34026 0.34122 0.34152 0.34262 0.34305 0.34320 0.34397 0.34444 0.34598 0.34660 0.35090 0.35372 0.36653 0.57655 RFO step: Lambda=-1.85010010D-07. 1 2 3 0.00179765 0.00000178 0.00000000 0.00000097 0.00000005 0.00000005 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 R29 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 A48 A49 A50 A51 A52 A53 A54 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 3.93066 3.84093 3.71757 3.72252 3.47075 2.90053 2.91506 2.08745 2.09415 2.92898 2.08509 2.91813 2.09050 2.08931 2.89933 2.89405 2.89972 2.86203 2.08705 2.08316 2.08494 2.09035 2.08165 2.08312 2.07427 2.07343 2.55308 2.06522 2.06633 1.96484 1.91139 1.85984 1.92337 1.91044 1.89165 1.88817 1.88183 1.77655 2.03723 1.95119 1.90913 2.00374 1.90049 1.91276 1.87954 1.88439 1.87896 1.78339 1.82226 1.85389 1.98807 2.01240 1.97550 1.85485 1.76139 1.84076 2.01223 1.96950 1.99665 1.91843 1.91782 1.94421 1.89557 1.89300 1.89388 1.90680 1.95759 1.92040 1.89567 1.89426 1.88792 1.93628 1.83591 1.84227 1.95128 1.95042 1.94139 2.00689 2.05489 2.22139 2.12146 2.11219 2.04944 -1.13269 3.02576 0.80953 1.01344 -1.11129 2.95567 3.05602 0.93129 -1.28494 -2.92872 1.24620 -0.80493 1.21505 -0.89321 -2.94435 -0.86374 -2.97200 1.26005 2.98493 1.03067 -1.29607 -1.17020 -3.12446 0.83198 1.06657 -0.88770 3.06875 1.15591 -0.77911 -3.11810 -3.00754 1.34062 -0.99838 -0.98324 -2.91826 1.02593 3.05673 0.97159 -1.12778 -1.29576 2.90229 0.80292 1.04831 -1.03683 -3.13619 3.07342 0.97055 -1.13182 1.11220 -0.99068 -3.09304 -1.22033 2.95998 0.85762 -3.09962 1.14016 -1.04881 -1.10983 3.12995 0.94099 1.21673 -0.82668 -3.01564 -1.14471 2.00417 3.12086 -0.01345 0.77445 -2.35986 -0.00331 -3.12992 3.13082 0.00421 0.00001 0.00002 0.00001 0.00007 0.00000 -0.00001 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-0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00000 -0.00002 -0.00002 0.00000 -0.00003 0.00002 0.00004 0.00002 0.00004 0.00002 0.00001 -0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00002 0.00006 0.00013 -0.00016 0.00045 -0.00003 0.00004 0.00002 -0.00007 -0.00001 -0.00004 0.00010 -0.00001 -0.00003 -0.00006 0.00001 -0.00002 -0.00012 -0.00001 -0.00002 -0.00001 0.00000 -0.00004 -0.00004 0.00000 -0.00004 0.00003 -0.00005 0.00001 -0.00011 -0.00002 0.00021 -0.00010 0.00003 0.00000 -0.00011 0.00013 -0.00017 0.00010 -0.00004 0.00005 0.00000 -0.00002 -0.00004 0.00005 0.00006 -0.00004 -0.00004 -0.00005 -0.00002 -0.00001 0.00007 0.00002 0.00004 0.00010 -0.00005 -0.00008 0.00000 0.00001 0.00015 -0.00001 -0.00006 -0.00008 -0.00002 0.00001 0.00014 -0.00006 0.00008 -0.00003 -0.00010 -0.00004 -0.00002 -0.00004 -0.00002 0.00001 -0.00002 0.00009 -0.00008 -0.00030 0.00038 0.00001 -0.00003 0.00001 -0.00055 -0.00070 -0.00083 -0.00077 -0.00092 -0.00104 -0.00066 -0.00081 -0.00094 -0.00057 -0.00062 -0.00052 -0.00039 -0.00044 -0.00035 -0.00035 -0.00040 -0.00031 -0.00025 -0.00016 -0.00026 -0.00022 -0.00013 -0.00023 -0.00014 -0.00006 -0.00016 -0.00008 -0.00018 -0.00012 -0.00008 -0.00018 -0.00011 -0.00007 -0.00017 -0.00011 0.00041 0.00042 0.00045 0.00033 0.00034 0.00037 0.00045 0.00046 0.00049 0.00008 0.00006 0.00009 0.00010 0.00008 0.00011 0.00002 0.00000 0.00003 -0.00012 -0.00007 -0.00018 -0.00005 0.00000 -0.00010 -0.00012 -0.00007 -0.00018 0.00104 0.00077 0.00102 0.00075 0.00114 0.00086 -0.00017 0.00002 0.00011 0.00030 0.00008 0.00002 0.00000 0.00054 -0.00055 -0.00001 -0.00008 -0.00015 0.00007 0.00027 -0.00006 -0.00013 -0.00007 -0.00008 0.00005 0.00008 -0.00002 0.00014 -0.00004 -0.00009 -0.00008 -0.00005 -0.00009 -0.00007 -0.00008 -0.00005 -0.00003 -0.00003 -0.00010 0.00023 0.00008 -0.00019 -0.00018 0.00014 -0.00009 0.00020 -0.00015 0.00007 0.00015 -0.00004 -0.00023 0.00001 -0.00010 -0.00003 -0.00010 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0.00010 -0.00004 -0.00015 -0.00006 0.00027 0.00016 0.00025 -0.00082 -0.00075 -0.00071 -0.00082 -0.00074 -0.00070 -0.00106 -0.00098 -0.00094 -0.00100 -0.00062 -0.00101 -0.00119 -0.00081 -0.00120 -0.00058 -0.00020 -0.00059 0.00172 0.00168 0.00165 0.00161 0.00125 0.00121 -0.00022 -0.00003 -0.00018 0.00001 3.93076 3.84100 3.71770 3.72291 3.47065 2.90049 2.91502 2.08732 2.09415 2.92924 2.08498 2.91810 2.09041 2.08921 2.89932 2.89414 2.89968 2.86204 2.08700 2.08305 2.08485 2.09030 2.08152 2.08301 2.07418 2.07334 2.55308 2.06514 2.06623 1.96495 1.91145 1.85987 1.92309 1.91061 1.89156 1.88826 1.88181 1.77645 2.03747 1.95111 1.90894 2.00375 1.90037 1.91269 1.87949 1.88467 1.87892 1.78335 1.82207 1.85384 1.98808 2.01257 1.97555 1.85482 1.76113 1.84055 2.01224 1.96995 1.99657 1.91849 1.91778 1.94405 1.89565 1.89304 1.89391 1.90685 1.95746 1.92052 1.89565 1.89427 1.88789 1.93611 1.83573 1.84235 1.95120 1.95041 1.94174 2.00691 2.05470 2.22155 2.12146 2.11216 2.04947 -1.13469 3.02355 0.80744 1.01122 -1.11374 2.95334 3.05373 0.92878 -1.28733 -2.92806 1.24701 -0.80397 1.21575 -0.89236 -2.94334 -0.86286 -2.97098 1.26123 2.98431 1.03029 -1.29671 -1.17055 -3.12456 0.83162 1.06615 -0.88786 3.06832 1.15597 -0.77873 -3.11809 -3.00768 1.34082 -0.99854 -0.98330 -2.91800 1.02583 3.05685 0.97160 -1.12768 -1.29580 2.90214 0.80286 1.04858 -1.03666 -3.13594 3.07260 0.96980 -1.13252 1.11138 -0.99142 -3.09375 -1.22138 2.95900 0.85668 -3.10062 1.13953 -1.04982 -1.11102 3.12914 0.93978 1.21615 -0.82688 -3.01623 -1.14299 2.00585 3.12251 -0.01184 0.77570 -2.35865 -0.00353 -3.12995 3.13064 0.00422 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000098 0.000023 0.008117 0.001798 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.428900e-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 R29 1 2 3 4 5 6 6 6 6 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 13 14 15 15 7 13 9 10 14 7 8 16 17 9 18 10 19 20 11 12 13 14 21 22 23 24 25 26 27 28 15 29 30 2.08 2.0325 1.9673 1.9699 1.8366 1.5349 1.5426 1.1046 1.1082 1.55 1.1034 1.5442 1.1062 1.1056 1.5343 1.5315 1.5345 1.5145 1.1044 1.1024 1.1033 1.1062 1.1016 1.1023 1.0977 1.0972 1.351 1.0929 1.0935 -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 = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 A48 A49 A50 A51 A52 A53 A54 7 7 7 8 8 16 1 1 1 6 6 9 6 6 6 10 10 19 3 3 3 7 7 11 4 4 4 8 8 13 9 9 9 21 21 22 9 9 9 24 24 25 2 2 2 10 10 27 5 5 10 14 14 29 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 8 16 17 16 17 17 6 9 18 9 18 18 10 19 20 19 20 20 7 11 12 11 12 12 8 13 14 13 14 14 21 22 23 22 23 23 24 25 26 25 26 26 10 27 28 27 28 28 10 15 15 29 30 30 112.5768 109.5145 106.5613 110.201 109.4604 108.3838 108.184 107.821 101.789 116.7245 111.7947 109.3849 114.8058 108.8902 109.5932 107.6899 107.9676 107.6565 102.1808 104.4078 106.2201 113.9082 115.3022 113.1877 106.2751 100.92 105.4678 115.2921 112.8441 114.3996 109.9181 109.8828 111.3952 108.6084 108.4611 108.5113 109.2517 112.1619 110.0307 108.6141 108.5333 108.1697 110.9408 105.1896 105.5541 111.7999 111.7506 111.2336 114.9862 117.7363 127.2763 121.5507 121.0198 117.4242 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 8 8 8 16 16 16 17 17 17 7 7 7 16 16 16 17 17 17 1 1 1 6 6 6 18 18 18 6 6 6 19 19 19 20 20 20 3 3 3 7 7 7 12 12 12 3 3 3 7 7 7 11 11 11 4 4 4 8 8 8 14 14 14 4 4 8 8 13 13 5 5 10 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 14 14 14 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 1 9 18 1 9 18 1 9 18 10 19 20 10 19 20 10 19 20 3 11 12 3 11 12 3 11 12 4 13 14 4 13 14 4 13 14 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 2 27 28 2 27 28 2 27 28 5 15 5 15 5 15 29 30 29 -64.8985 173.3632 46.3828 58.0661 -63.6722 169.3474 175.0971 53.3589 -73.6215 -167.8034 71.4022 -46.1192 69.6172 -51.1773 -168.6987 -49.4886 -170.2831 72.1955 171.0241 59.0531 -74.2593 -67.0477 -179.0186 47.6689 61.1097 -50.8612 175.8263 66.2289 -44.6395 -178.6542 -172.3195 76.812 -57.2027 -56.3356 -167.2041 58.7812 175.1376 55.668 -64.6169 -74.2415 166.2889 46.004 60.0638 -59.4057 -179.6907 176.0942 55.6083 -64.8483 63.7241 -56.7617 -177.2183 -69.9195 169.5946 49.1381 -177.5953 65.3262 -60.0921 -63.5885 179.3329 53.9146 69.7133 -47.3653 -172.7836 -65.5869 114.8304 178.8119 -0.7708 44.3726 -135.2101 -0.1897 -179.3314 179.383 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 386.2739999999999 AuxInfo=1/0/N:15,11,12,6,8,13,14,7,9,10,2,1,5,3,4/E:(2,3)/CRV:1.3,7.3/rA:30BrBrClClClCCCCCCCCC3C3HHHHHHHHHHHHHHH/rB:;;;;;s1s6;s6;s3s7;s4s8;s9;s9;s2s10;s5s10;s14;s6;s6;s7;s8;s8;s11;s11;s11;s12;s12;s12;s13;s13;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.914798 0.000000 4.547653 7.226156 0.000000 5.751503 4.532457 5.442666 0.000000 7.059743 3.926099 8.414988 3.336237 0.000000 2.857356 4.095455 3.290322 3.216552 5.442393 0.000000 1.981683 5.209246 2.733346 4.573655 6.750963 1.545506 0.000000 3.131197 3.439314 4.685670 2.725016 4.198528 1.544657 2.572048 0.000000 2.921110 6.218382 1.820178 5.595561 8.055844 2.617051 1.556220 3.983738 0.000000 4.591525 2.917924 5.708577 1.830713 2.800794 2.642492 4.003930 1.564440 5.257937 0.000000 3.231078 7.399215 2.679383 6.971118 9.321165 3.974050 2.574300 5.141613 1.538050 6.556944 0.000000 3.473589 5.878336 2.701275 6.003910 8.286673 3.068204 2.587849 4.499091 1.534841 5.536095 2.512752 0.000000 5.031760 1.953040 6.116838 2.707140 3.190308 3.114277 4.570594 2.578450 5.561290 1.542717 6.949447 5.405361 0.000000 5.388391 3.305270 7.063355 2.694809 1.750340 3.994509 5.153090 2.585265 6.551913 1.537864 7.721207 6.930738 2.558987 0.000000 5.257092 3.985057 7.524568 3.743191 2.639369 4.514019 5.352256 2.972276 6.866586 2.576322 7.833888 7.416170 3.695016 1.342126 0.000000 3.069135 3.554122 3.687993 3.660792 5.601968 1.093824 2.166461 2.150882 2.829453 2.889790 4.236113 2.690441 2.781594 4.310356 4.967470 0.000000 3.845202 4.760918 2.872460 2.758661 5.557846 1.093403 2.166001 2.180979 2.864949 2.866308 4.301668 3.373677 3.384657 4.283764 4.956742 1.762665 0.000000 2.474930 5.897576 2.875872 4.630444 6.880681 2.173680 1.096929 2.807885 2.189564 4.265652 2.824434 3.523677 5.138116 5.238202 5.274176 3.070720 2.518401 0.000000 2.635642 3.013935 5.320797 3.684633 4.425344 2.181744 2.838756 1.092738 4.273606 2.147360 5.258218 4.674045 2.845394 2.774401 2.860880 2.481947 3.084703 3.184196 0.000000 3.381165 4.414424 4.746709 2.886295 4.457239 2.146320 2.734366 1.099031 4.222430 2.186981 5.209523 5.055785 3.516262 2.790029 2.843381 3.040105 2.534478 2.518210 1.757347 0.000000 2.881016 7.276705 3.682974 7.489536 9.533941 4.342624 2.942996 5.368946 2.198802 6.818956 1.094582 2.754203 7.120776 7.904917 7.930330 4.460624 4.890519 3.331415 5.261067 5.521169 0.000000 4.282210 8.240462 2.793839 7.701056 10.216651 4.794855 3.524524 6.082888 2.189646 7.426884 1.096969 2.791986 7.729230 8.666217 8.853128 4.965166 4.970884 3.778795 6.262765 6.178693 1.752919 0.000000 3.430707 7.852278 2.937794 7.040368 9.400757 4.254825 2.763765 5.234456 2.189327 6.709147 1.096050 3.478776 7.326715 7.750765 7.730652 4.755813 4.527323 2.571787 5.390773 5.070595 1.772742 1.768535 0.000000 3.051620 5.489555 3.701573 6.407903 8.303780 3.352723 2.850476 4.565196 2.189207 5.630519 2.844564 1.094592 5.391471 6.923624 7.322483 2.813513 3.941115 3.868937 4.482360 5.213425 2.649635 3.262565 3.828297 0.000000 3.990213 5.370679 2.871037 5.359614 7.688457 2.794263 2.894777 4.243902 2.198241 5.012571 3.480011 1.094933 4.705080 6.487216 7.152136 2.205456 2.922356 3.858916 4.552839 4.928763 3.808985 3.752410 4.345978 1.771065 0.000000 4.397007 6.875574 2.918794 6.918591 9.321581 4.104100 3.537151 5.571295 2.182282 6.578812 2.691858 1.096915 6.395363 7.999732 8.503659 3.736095 4.265101 4.353623 5.768713 6.084680 2.965818 2.520790 3.731230 1.761122 1.758692 0.000000 6.125656 2.472057 6.924425 2.879124 2.817020 4.094414 5.596037 3.542321 6.533270 2.209037 7.963349 6.322893 1.095114 2.841407 4.113084 3.768455 4.180208 6.119389 3.863372 4.365198 8.174890 8.702206 8.341337 6.355897 5.525725 7.261087 0.000000 4.882986 2.489948 5.421469 2.966725 4.215199 2.744788 4.199410 2.801303 4.928567 2.213714 6.380542 4.587006 1.093080 3.525697 4.614921 2.155607 2.914185 4.907985 3.175513 3.804400 6.598606 7.057162 6.872961 4.655938 3.776489 5.509913 1.755986 0.000000 6.196113 4.675652 8.582619 4.580028 2.766257 5.600046 6.404322 4.058040 7.930850 3.558657 8.852076 8.489287 4.556802 2.121723 1.086136 6.036700 6.021883 6.276027 3.886403 3.868790 8.917636 9.885530 8.704913 8.362712 8.228115 9.579004 4.809648 5.547253 0.000000 4.440645 4.250066 7.030692 4.094513 3.671133 4.145582 4.702431 2.648307 6.252953 2.864136 7.070812 6.926567 4.068903 2.131002 1.083247 4.705106 4.712996 4.540176 2.376733 2.330712 7.121446 8.122725 6.899176 6.800258 6.814162 8.006204 4.709793 4.834428 1.839376 0.000000 0.3737171 0.1435895 0.1262712 -9.98215 -9.97810 -9.96641 -9.92356 -9.92188 -9.91825 -9.90263 -9.90050 -9.19554 -9.18615 -9.17901 -7.02098 -7.01164 -7.00742 -7.00697 -7.00425 -6.99822 -6.99787 -6.99118 -6.99079 -0.85060 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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 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 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 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.21284 0.77094 1.35985 0.95479 1.35182 0.53309 0.18241 0.53749 0.03687 0.02499 0.03416 1.21291 0.76868 1.36595 0.94420 1.35491 0.52823 0.16447 0.54051 0.03262 0.02198 0.02155 0.74382 1.22404 0.97412 1.01152 1.07902 0.93539 1.80208 1.78351 1.80285 0.22752 0.22914 0.22747 0.91315 0.67613 0.92309 0.95534 0.53517 0.96487 0.74383 1.22402 0.97438 1.01127 1.08104 0.93818 1.80303 1.78253 1.80247 0.22732 0.22938 0.22739 0.92687 0.66188 0.91947 0.95294 0.52361 0.94998 0.74382 1.22403 0.97451 1.00999 1.08761 0.93763 1.78674 1.80126 1.80051 0.22820 0.22736 0.22712 0.72452 0.90540 0.89891 0.61248 0.91890 0.89123 1.17423 0.81410 0.72015 0.63251 0.83826 0.93949 0.90453 0.02297 0.20405 0.12059 1.17454 0.81391 0.72006 0.78333 0.88669 0.71123 0.93910 0.06846 0.10931 0.29491 1.17426 0.81411 0.71973 0.64292 0.82715 0.94008 0.90251 0.00375 0.15926 0.15302 1.17454 0.81385 0.72317 0.67508 0.88699 0.70783 0.91168 0.08449 0.04011 0.05604 1.17456 0.81372 0.71690 0.76145 0.89771 0.71312 0.89110 0.03130 0.10494 0.09526 1.17422 0.81423 0.72442 0.68935 0.87503 0.93053 0.91614 0.15794 0.18782 0.19426 1.17421 0.81428 0.72404 0.68757 0.94051 0.93583 0.85086 0.21948 0.21328 0.11846 1.17439 0.81407 0.72084 0.82866 0.98848 0.74223 0.88913 0.34570 0.09221 0.14559 1.17451 0.81392 0.75807 0.48729 0.78180 0.85585 0.90155 -0.14535 0.15055 0.05507 1.17437 0.81416 0.75206 0.60936 0.96421 0.80438 0.87154 0.24507 0.20055 0.14122 0.51908 0.23859 0.51048 0.22691 0.51395 0.15119 0.51081 0.24068 0.51422 0.24224 0.51070 0.24478 0.51092 0.24566 0.51260 0.24576 0.51043 0.24973 0.51380 0.24501 0.51101 0.24792 0.50810 0.15942 0.51280 0.17830 0.51082 0.24056 0.51589 0.23730 1.8497 -0.6804 -0.4060 2.0122 -133.5059 -140.1651 -126.6737 -1.6878 4.9097 3.2809 -0.0576 -6.7169 6.7745 -1.6878 4.9097 3.2809 93.8012 11.9567 -35.1770 8.8897 -18.3092 -16.4066 10.9450 12.1468 -10.4530 -16.9603 -6700.8120 -1578.8411 -1031.1593 -73.2420 217.7158 -5.2099 25.0601 173.8157 57.4576 -1470.0524 -1254.3637 -452.7597 47.0303 59.1723 3.7603 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 0 0 0 386.2739999999999 AuxInfo=1/0/N:15,11,12,6,8,13,14,7,9,10,2,1,5,3,4/E:(2,3)/CRV:1.3,7.3/rA:30BrBrClClClCCCCCCCCC3C3HHHHHHHHHHHHHHH/rB:;;;;;s1s6;s6;s3s7;s4s8;s9;s9;s2s10;s5s10;s14;s6;s6;s7;s8;s8;s11;s11;s11;s12;s12;s12;s13;s13;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.113702 0.000000 4.680802 6.945160 0.000000 6.000929 4.649711 4.939513 0.000000 7.382297 4.106476 8.053024 3.419241 0.000000 2.945334 3.862484 3.251410 3.305798 5.431146 0.000000 2.080016 5.112082 2.749392 4.521608 6.746553 1.534894 0.000000 3.354590 3.424195 4.512233 2.823113 4.229038 1.542585 2.559979 0.000000 2.949939 6.128943 1.967254 5.480250 8.031244 2.626392 1.549950 3.979753 0.000000 4.815377 2.952144 5.396661 1.969873 2.831419 2.600562 3.947654 1.544210 5.204138 0.000000 3.304337 7.439712 2.779581 6.779434 9.307681 3.985346 2.585304 5.139785 1.534260 6.502374 0.000000 3.524529 5.869111 2.810441 6.012652 8.382985 3.101525 2.603216 4.593464 1.531465 5.604364 2.559233 0.000000 5.338629 2.032533 5.805098 2.716656 3.154256 3.037460 4.549201 2.600744 5.549533 1.534468 6.987199 5.528228 0.000000 5.639467 3.467332 6.727886 2.786664 1.836640 3.942250 5.101208 2.548385 6.494449 1.514519 7.669073 6.999908 2.562893 0.000000 5.534767 4.211102 7.260086 3.826652 2.740106 4.491802 5.341485 2.952913 6.849694 2.568579 7.827169 7.521418 3.747260 1.351029 0.000000 3.054568 3.252733 3.801961 3.902146 5.646802 1.104632 2.169990 2.185545 2.913203 2.939722 4.326309 2.823733 2.829835 4.306792 4.954785 0.000000 3.932628 4.431799 2.689489 2.768988 5.488944 1.108177 2.133922 2.178681 2.789410 2.775886 4.217624 3.261000 3.144668 4.209938 4.944934 1.794547 0.000000 2.545920 5.791613 2.877835 4.510858 6.817214 2.197938 1.103380 2.738691 2.180609 4.150888 2.765680 3.533181 5.059911 5.116272 5.184579 3.095618 2.583358 0.000000 2.918311 3.078551 5.270745 3.814858 4.476872 2.169862 2.891046 1.106243 4.357121 2.155581 5.385089 4.864833 2.966372 2.749165 2.831794 2.453181 3.081511 3.160407 0.000000 3.602433 4.456890 4.495570 2.901292 4.503192 2.178487 2.703732 1.105617 4.162666 2.158776 5.116748 5.088066 3.511767 2.765761 2.848287 3.089245 2.592507 2.416216 1.785528 0.000000 2.916284 7.445564 3.796231 7.415522 9.652760 4.369050 2.954927 5.433704 2.174448 6.863470 1.104420 2.814033 7.292675 7.963705 8.025794 4.542577 4.828285 3.260523 5.456966 5.494399 0.000000 4.352330 8.243310 2.868925 7.421792 10.138763 4.781586 3.517738 6.051008 2.172458 7.326432 1.102362 2.807482 7.713720 8.567079 8.809231 5.054735 4.833545 3.716793 6.374775 6.048470 1.792186 0.000000 3.521849 7.838953 2.982332 6.732574 9.280590 4.232050 2.760363 5.153873 2.192319 6.556982 1.103305 3.518470 7.265886 7.594896 7.624390 4.803938 4.436541 2.483919 5.439896 4.894763 1.791294 1.790189 0.000000 3.079111 5.657026 3.817886 6.572057 8.577083 3.422043 2.881847 4.759464 2.164742 5.839931 2.884391 1.106164 5.705706 7.145065 7.566372 2.941324 3.881911 3.880255 4.776385 5.339391 2.699997 3.280283 3.871653 0.000000 4.008316 5.224289 2.943544 5.380631 7.722762 2.787805 2.871643 4.293412 2.198084 5.040955 3.516839 1.101559 4.751051 6.504006 7.197733 2.321502 2.770318 3.854817 4.668511 4.934123 3.860004 3.768250 4.363862 1.793017 0.000000 4.459729 6.879508 3.003708 6.834712 9.371523 4.121693 3.542267 5.637564 2.171874 6.608632 2.732460 1.102342 6.488165 8.032610 8.580739 3.877746 4.113749 4.340585 5.956067 6.071948 3.041716 2.529318 3.763923 1.792742 1.784910 0.000000 6.425068 2.550521 6.640221 2.914529 2.643668 4.073501 5.596662 3.550106 6.563716 2.193271 8.021088 6.510290 1.097656 2.762271 4.060515 3.892870 4.025691 6.048094 3.928329 4.333195 8.366422 8.712373 8.280527 6.728191 5.661941 7.422236 0.000000 5.215700 2.555595 5.091119 2.858269 4.147597 2.682626 4.190637 2.841822 4.928969 2.192320 6.431949 4.739005 1.097211 3.509668 4.657746 2.317472 2.587917 4.835034 3.354617 3.780114 6.796099 7.048203 6.820892 5.020972 3.856102 5.622183 1.811377 0.000000 6.486957 4.934448 8.316518 4.656152 2.863110 5.584427 6.406627 4.045549 7.925068 3.553983 8.860206 8.606918 4.606273 2.136538 1.092866 6.022704 6.018583 6.200071 3.860157 3.884606 9.033892 9.855476 8.611782 8.624415 8.281128 9.669727 4.737863 5.588217 0.000000 4.693418 4.443601 6.813187 4.164768 3.773084 4.115821 4.690178 2.614738 6.234877 2.844467 7.066744 7.018211 4.126745 2.131551 1.093452 4.660479 4.715623 4.450494 2.322425 2.333026 7.202423 8.091015 6.808507 7.009007 6.845421 8.076462 4.676367 4.890616 1.868359 0.000000 0.3419220 0.1442730 0.1252208 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= 197 197 197 198 198 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 39108 LenC2= 7610 LenP2D= 23463. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 206 RedAO= T EigKep= 1.83D-03 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= 198 198 198 199 199 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1795.83853142807 -1795.90717053648 -0.068639108404 -1796.13867178669 -0.231501250215 -1796.13143238722 0.007239399471 -1796.16774663800 -0.036314250775 -1796.17269506186 -0.004948423866 -1796.17276987717 -0.000074815309 -1796.17277470106 -0.000004823887 -1796.17277503622 -0.000000335161 -1796.17277506231 -0.000000026095 -1796.17277506479 -0.000000002473 -1796.17277506515 -0.000000000360 -1796.17277506510 0.000000000042 -1796.17277506511 -0.000000000010 -1796.17277507 14 1.772981421971e+03 -6.876457602979e+03 1.986320890023e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886751. IVT= 148802 IEndB= 148802 NGot= 2818572288 MDV= 2591120306 LenX= 2591120306 LenY= 2591077429 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. 7.27709619e-01 -2.67687851e-01 -1.59750388e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 35 35 17 17 17 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.004978352 -0.023320648 -0.003041176 -0.000864346 -0.022097348 0.002542019 -0.001289033 0.037614218 -0.003540172 0.000412031 0.035667615 0.003290750 -0.028018701 0.013266171 0.018518760 -0.005855635 -0.009663587 0.001627193 -0.007532324 0.019820568 0.006454918 -0.007573061 0.006560262 -0.002057967 0.005597619 -0.038967706 0.005380659 0.004927630 -0.028946067 -0.005759471 0.002948586 -0.001274134 -0.003936048 -0.001026222 0.000896013 0.004891742 -0.002822552 0.018308799 0.003589050 0.029254151 -0.008390446 -0.005697252 0.003813501 -0.004312449 -0.008008419 0.003082910 -0.002955231 0.007059312 0.001348200 0.008176932 -0.001480241 0.002693234 0.002515018 -0.004390469 0.001261039 -0.007010978 0.001565886 -0.004003405 0.002533948 -0.005061315 -0.003671740 -0.005830878 0.000802972 0.001656370 0.004873666 0.003282973 -0.000874328 0.001238601 -0.005629248 -0.002242179 -0.006992176 -0.002153370 -0.003982138 0.003085531 0.001956113 0.004766405 0.002302064 -0.001163167 -0.005058869 0.003149329 -0.003580385 0.006052932 0.002272034 -0.002667902 -0.004912503 -0.000769996 -0.001549691 0.006934076 -0.001749123 -0.001246051 0.038967706 0.010770384 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1796.19468966865 -1796.19472246168 -0.000032793029 -1796.19472230367 0.000000158008 -1796.19472273483 -0.000000431152 -1796.19472278652 -0.000000051693 -1796.19472279795 -0.000000011425 -1796.19472279847 -0.000000000527 -1796.19472279851 -0.000000000034 -1796.19472279857 -0.000000000069 -1796.19472280 9 1.772299054231e+03 -6.854584354537e+03 1.975840295061e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886751. IVT= 148802 IEndB= 148802 NGot= 2818572288 MDV= 2591120306 LenX= 2591120306 LenY= 2591077429 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 -100.714964 -100.700411 -100.690705 -10.017048 -10.000452 -9.993809 -9.986149 -9.973739 -9.933290 -9.932699 -9.927273 -9.910974 -9.908894 -9.193959 -9.178861 -9.169439 -7.019749 -7.006007 -7.005656 -7.004405 -6.994583 -6.991381 -6.990997 -6.982099 -6.981740 -0.836541 -0.811371 -0.784536 -0.755713 -0.751373 -0.723354 -0.705704 -0.698036 -0.674886 -0.648511 -0.641847 -0.600271 -0.561560 -0.511757 -0.491532 -0.465587 -0.457271 -0.450918 -0.434549 -0.425379 -0.415824 -0.409630 -0.394809 -0.386351 -0.372955 -0.365576 -0.358444 -0.354956 -0.345948 -0.340662 -0.329166 -0.327370 -0.322597 -0.315227 -0.310744 -0.282929 -0.272014 -0.269189 -0.265236 -0.260694 -0.257112 -0.255523 -0.252877 -0.251738 -0.246064 -0.104697 -0.091722 -0.065656 -0.037772 -0.036167 -0.011231 0.018965 0.026934 0.033582 0.040592 0.055555 0.059595 0.082178 0.091247 0.098166 0.102281 0.104300 0.110537 0.115775 0.121385 0.130128 0.138863 0.149063 0.155366 0.157527 0.165156 0.167277 0.175469 0.177608 0.184202 0.190034 0.197865 0.215409 0.224552 0.235079 0.249208 0.260592 0.271602 0.283889 0.294485 0.299584 0.301494 0.309978 0.320941 0.327083 0.335170 0.353259 0.363560 0.369574 0.374353 0.380841 0.393114 0.398618 0.401566 0.406468 0.422453 0.430059 0.432448 0.442885 0.469391 0.475559 0.477737 0.486369 0.491619 0.494651 0.516758 0.531789 0.536118 0.547986 0.580366 0.588598 0.627367 0.634377 0.669000 0.673568 0.691631 0.720154 0.734809 0.737404 0.744693 0.759000 0.811602 0.854702 0.860020 0.896710 0.920939 0.928650 0.948270 0.982688 0.985803 1.014214 1.022399 1.058634 1.074430 1.090705 1.099562 1.107032 1.119113 1.129129 1.141110 1.153582 1.175305 1.196624 1.214176 1.228338 1.235186 1.290344 1.310486 1.441644 5.853934 5.889005 5.901280 5.907862 5.911017 5.928296 5.936211 5.941438 5.955384 6.504155 6.845133 8.715791 8.729388 8.802395 22.346475 22.449968 22.525968 22.563143 22.587770 22.611298 22.614580 22.627571 22.658763 22.679552 217.573662 217.591609 217.702864 137.016859 137.017046 137.017036 15.960200 15.961458 15.956998 15.959248 15.957294 15.956220 15.954627 15.955979 15.955714 15.955623 21.398120 21.398667 21.398279 20.479111 20.497363 20.497635 20.480440 20.480538 20.497157 20.497622 20.496568 20.497051 1.756738 1.533047 2.267673 1.252652 1.551890 1.866720 1.878615 2.310927 1.716109 1.351496 1.414707 1.430296 1.523631 1.321962 1.588971 1.151756 1.099347 1.202964 1.274688 1.161377 1.182016 1.186011 1.368106 1.165125 1.076294 1.074360 1.273654 1.304151 1.327073 1.215637 1.364923 1.467821 1.379508 1.821775 1.456048 2.323421 2.126884 2.074458 2.203141 2.210330 0.912413 0.859093 0.946362 1.128567 1.803938 2.007360 1.801101 1.446891 1.978668 2.337774 1.855317 0.473654 0.441546 0.467495 0.519382 0.473563 0.440195 1.112538 1.278254 1.136540 1.166581 1.173712 1.205030 1.154083 1.353688 1.176678 1.078620 1.355556 0.974804 1.225424 1.324410 1.117629 1.041293 1.007925 1.286541 1.182420 1.315552 1.491594 1.644701 1.480116 1.483890 1.741142 1.460273 1.485102 1.424810 1.454782 1.482783 1.424262 1.479459 1.520755 2.079832 2.105525 1.985504 1.702117 1.603807 1.667840 1.904212 1.743402 1.726960 1.478171 1.610338 1.838311 1.840453 1.912333 1.810619 2.002884 1.963612 1.993302 1.823665 1.789857 2.046373 2.270981 1.760933 2.007298 2.199370 2.309778 2.717737 2.610809 2.927993 2.658872 2.612374 3.143870 3.155051 3.073948 3.005898 3.076299 2.919357 2.926379 2.784262 3.087357 3.041869 3.204603 3.146002 3.172821 3.237239 3.042815 3.021358 2.787828 2.914197 2.779734 2.648993 2.783871 3.077315 2.755289 2.743390 3.162119 2.962877 2.707513 2.894655 2.914096 2.940660 2.841737 2.940820 2.947252 16.482288 16.550960 16.453009 16.453921 16.497893 16.479878 16.500660 16.513329 16.463823 3.676834 3.659861 34.527804 34.536368 34.856659 57.402475 57.415259 57.404521 57.405580 57.393960 57.386277 57.394988 57.386383 57.388454 57.376677 561.764367 561.780159 561.926175 1.772299054231D+03 PT2169.800S 2017-04-12T11:22:49.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 Br Br Cl Cl Cl C C C C C C C C C C H H H H H H H H H H H H H H H 0.000739 0.043996 -0.008229 0.020395 -0.000236 -0.370893 -0.501537 -0.336782 -0.073782 -0.200056 -0.663947 -0.678500 -0.741309 0.166739 -0.576918 0.242324 0.262614 0.334859 0.248506 0.243543 0.244515 0.243417 0.241643 0.239846 0.241191 0.241065 0.332476 0.308898 0.248615 0.246809 0.00000 -9.99381 -9.98615 -9.97374 -9.93329 -9.93270 -9.92727 -9.91097 -9.90889 -9.19396 -9.17886 -9.16944 -7.01975 -7.00601 -7.00566 -7.00440 -6.99458 -6.99138 -6.99100 -6.98210 -6.98174 -0.83654 -0.81137 -0.78454 -0.75571 -0.75137 -0.72335 -0.70570 -0.69804 -0.67489 -0.64851 -0.64185 -0.60027 -0.56156 -0.51176 -0.49153 -0.46559 -0.45727 -0.45092 -0.43455 -0.42538 -0.41582 -0.40963 -0.39481 -0.38635 -0.37295 -0.36558 -0.35844 -0.35496 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1.23519 1.29034 1.31049 1.44164 5.85393 5.88901 5.90128 5.90786 5.91102 5.92830 5.93621 5.94144 5.95538 6.50416 6.84513 8.71579 8.72939 8.80239 22.34647 22.44997 22.52597 22.56314 22.58777 22.61130 22.61458 22.62757 22.65876 22.67955 217.57366 217.59161 217.70286 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 -100.71496 -100.70041 -100.69071 -10.01705 -10.00045 -9.99381 -9.98615 -9.97374 -9.93329 -9.93270 -9.92727 -9.91097 -9.90889 -9.19396 -9.17886 -9.16944 -7.01975 -7.00601 -7.00566 -7.00440 -6.99458 -6.99138 -6.99100 -6.98210 -6.98174 -0.83654 -0.81137 -0.78454 -0.75571 -0.75137 -0.72335 -0.70570 -0.69804 -0.67489 -0.64851 -0.64185 -0.60027 -0.56156 -0.51176 -0.49153 -0.46559 -0.45727 -0.45092 -0.43455 -0.42538 -0.41582 -0.40963 -0.39481 -0.38635 -0.37295 -0.36558 -0.35844 -0.35496 -0.34595 -0.34066 -0.32917 -0.32737 -0.32260 -0.31523 -0.31074 -0.28293 -0.27201 -0.26919 -0.26524 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0.06478 0.05428 0.02056 0.05190 -0.00994 0.00563 -0.02411 0.03942 0.07436 -0.01342 0.24130 0.18745 -0.08389 0.08323 0.01981 0.05922 0.18987 0.21949 -0.00550 -0.09870 -0.01413 0.25923 0.11965 -0.15501 0.43932 0.24902 -0.43557 -0.29406 0.02847 -0.44253 -0.20932 -1.14646 0.23099 -0.13884 0.00044 -0.00201 0.00027 0.00260 -0.01311 0.00304 -0.00202 -0.00485 -0.00269 -0.00656 0.00225 0.01528 0.01128 0.00475 -0.00344 0.01830 0.00016 0.00351 0.00588 0.00520 -0.00449 -0.00299 -0.00271 -0.00268 0.00473 0.00199 0.00145 -0.00060 -0.00015 0.00007 0.00000 0.00261 -0.00001 -0.00202 0.00008 0.00088 0.00107 0.00034 0.00099 0.00006 0.00023 -0.00402 0.00187 -0.00005 0.00033 -0.00051 -0.00118 -0.00068 0.00001 0.00013 0.00055 0.00002 0.00004 -0.00791 -0.00361 0.02022 0.00072 0.00846 -0.00566 -0.00740 0.00041 0.01489 0.00153 -0.00381 0.03413 -0.03722 0.00375 0.04231 -0.06478 0.00591 -0.00070 0.01110 -0.00696 -0.02426 -0.02588 0.04407 0.07862 0.01043 0.04070 0.06666 0.06157 0.04856 0.00052 -0.01047 -0.03765 -0.00951 0.01381 -0.00370 -0.06238 0.01516 -0.00185 -0.00726 0.00031 -0.00464 -0.00213 0.01296 0.00102 0.00649 0.01704 0.00718 0.00687 -0.06486 0.10889 -0.06479 -0.13875 -0.04896 -0.01542 0.08909 -0.04874 0.09324 0.06148 -0.48731 0.23500 0.13002 0.31181 -0.10757 -0.23003 0.36778 0.24216 0.16883 -0.33575 -0.17322 0.00646 0.51071 0.03792 -0.50308 1.07979 0.06451 -0.38086 0.31185 0.14925 0.46969 0.96594 -0.45701 0.05341 0.21561 0.60092 -0.30425 0.46424 -0.55431 -0.83692 -0.65053 -0.32315 0.84121 -0.37064 -0.49006 0.14590 1.26950 0.79721 -0.57271 0.08661 0.48519 -0.14884 0.17416 0.37713 0.70209 -0.30262 0.24454 -0.92633 0.50540 1.06305 0.42976 0.46576 -0.72831 -0.40050 -0.04829 -0.74460 -0.30811 1.05964 -0.29425 0.11756 0.45425 0.83311 0.98934 -0.03237 0.54675 0.13191 -0.03466 -0.19155 0.27241 0.20050 0.31691 -0.74239 -0.43210 0.04630 -0.11044 0.20988 -0.07928 -0.32126 -0.63921 -0.07225 -0.01178 -0.03277 -0.49168 -0.20403 0.08715 -0.75576 -0.52626 0.86338 0.67831 0.22949 1.03750 -0.50850 3.77044 -0.03289 -0.29776 -0.49410 0.05386 -0.01920 -0.02792 0.16975 -0.03425 -0.05067 0.05162 0.08634 0.04501 -0.26297 -0.02565 -0.11047 -0.02713 0.29685 -0.02853 -0.03830 -0.09971 -0.02586 -0.09327 0.00932 0.01027 0.02062 0.08668 -0.07093 -0.02664 -0.01198 0.06149 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 3 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 5 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 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 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.21459 0.76840 1.35499 0.94783 1.34684 0.55657 0.21209 0.55112 0.03899 0.02266 0.03574 1.21469 0.76881 1.36507 0.95307 1.33365 0.54144 0.20244 0.54036 0.03301 0.02155 0.02251 0.74384 1.22402 0.97433 1.01188 1.07919 0.93783 1.80224 1.78257 1.80237 0.22784 0.22994 0.22789 0.91098 0.65501 0.91253 0.98282 0.58943 0.98602 0.74385 1.22400 0.97462 1.01159 1.08345 0.93468 1.80243 1.78227 1.80205 0.22771 0.23002 0.22777 0.91514 0.65042 0.90984 0.96784 0.58120 0.96632 0.74384 1.22401 0.97476 1.01021 1.08882 0.93919 1.78723 1.80013 1.79998 0.22858 0.22772 0.22745 0.72526 0.88772 0.88848 0.66526 0.91814 0.90405 1.17424 0.81412 0.72001 0.64539 0.83805 0.94472 0.89611 0.01262 0.19330 0.12184 1.17464 0.81386 0.72803 0.77602 0.89090 0.66788 0.93882 0.05479 0.15059 0.26573 1.17426 0.81413 0.72036 0.65529 0.83726 0.93036 0.90293 0.02445 0.15650 0.15639 1.17471 0.81379 0.73372 0.66827 0.89149 0.63206 0.91426 0.05433 0.11732 0.01582 1.17466 0.81371 0.72875 0.71878 0.89942 0.66613 0.89466 -0.00395 0.17931 0.04514 1.17423 0.81426 0.72493 0.69770 0.87273 0.93432 0.90851 0.14935 0.19075 0.18266 1.17422 0.81430 0.72443 0.69800 0.94097 0.93022 0.84998 0.21840 0.19771 0.11784 1.17448 0.81405 0.72678 0.82654 0.99470 0.71829 0.86998 0.32672 0.12437 0.11531 1.17460 0.81390 0.75735 0.51922 0.76265 0.83997 0.89471 -0.11595 0.13267 0.03601 1.17440 0.81416 0.75362 0.62617 0.96181 0.79886 0.86381 0.23283 0.20046 0.13790 0.51198 0.22866 0.50173 0.24646 0.51040 0.16775 0.50549 0.23558 0.51055 0.24574 0.50518 0.25512 0.50783 0.24982 0.50886 0.25081 0.50422 0.25989 0.51044 0.24218 0.50815 0.25252 0.50472 0.17095 0.51014 0.17777 0.50629 0.24154 0.51036 0.24384 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 28 29 30 Br Br Cl Cl Cl C C C C C C C C C C H H H H H H H H H H H H H H H -0.049836 0.003382 -0.080729 -0.035191 -0.040832 -0.360401 -0.461248 -0.371908 -0.015762 -0.116605 -0.649452 -0.666055 -0.691217 0.184859 -0.564027 0.259367 0.251816 0.321853 0.258926 0.243701 0.239698 0.242352 0.240330 0.235890 0.247378 0.239330 0.324329 0.312084 0.252169 0.245796 0.00000 7.60644023e-01 -4.51380367e-01 -2.94011114e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.9334 -1.1473 -0.7473 2.3691 -131.3862 -143.1224 -126.7678 -1.1094 6.2527 3.7817 2.3726 -9.3636 6.9910 -1.1094 6.2527 3.7817 101.5057 6.5249 -48.2954 4.5670 -18.5393 -22.0290 9.5569 10.7928 -10.5026 -19.4630 -6471.7109 -1738.4262 -1106.1844 51.5891 221.7658 99.1215 26.1792 181.2563 62.6636 -1477.1555 -1228.7023 -486.0691 52.7313 54.6715 40.2946 0 -1796.1947228 4.563E-9 3.49E-5 1.7639719,-6.9616049,5.1976329,-0.8248459,4.6487446,2.8115822 C01 [X(C10H15Br2Cl3)] 0.760644 -0.4513804 -0.2940111 @ 0.000007020 -0.000000747 -0.000022761 -0.000012393 -0.000025766 -0.000015247 0.000010688 0.000009130 0.000002699 -0.000021089 0.000072100 0.000018663 -0.000002933 0.000015866 -0.000027639 0.000013540 0.000006065 -0.000048816 -0.000087385 -0.000002078 -0.000015996 -0.000009006 0.000027648 0.000009065 0.000042248 0.000027748 -0.000007089 0.000008828 -0.000137999 -0.000028091 0.000052884 -0.000003466 -0.000014567 0.000043313 -0.000007768 0.000065620 0.000026684 0.000089977 0.000077800 0.000030063 0.000029001 0.000066675 -0.000058888 -0.000005828 -0.000068590 -0.000031018 0.000003074 -0.000044154 0.000010410 -0.000016777 0.000033226 -0.000000358 -0.000014642 0.000035292 0.000007759 0.000035435 -0.000002701 0.000030236 -0.000023590 0.000033051 -0.000000796 0.000019815 -0.000013420 -0.000041330 -0.000018626 -0.000005101 -0.000013116 0.000005890 0.000036688 -0.000003864 0.000007035 0.000006166 0.000038618 -0.000023074 -0.000033797 -0.000040097 -0.000035467 -0.000000471 0.000006391 -0.000041457 -0.000026665 -0.000007601 -0.000035289 -0.000037785 0.000028881 0.000016146 0.000015073 -0.000027689 0.000027645 0.000012870 386.2739999999999 AuxInfo=1/0/N:15,11,12,6,8,13,14,7,9,10,2,1,5,3,4/E:(2,3)/CRV:1.3,7.3/rA:30BrBrClClClCCCCCCCCC3C3HHHHHHHHHHHHHHH/rB:;;;;;s1s6;s6;s3s7;s4s8;s9;s9;s2s10;s5s10;s14;s6;s6;s7;s8;s8;s11;s11;s11;s12;s12;s12;s13;s13;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000003558 EM64L-G09RevD.01 12-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C10H15Br2Cl3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 386.2739999999999 0 1 AuxInfo=1/0/N:15,11,12,6,8,13,14,7,9,10,2,1,5,3,4/E:(2,3)/CRV:1.3,7.3/rA:30BrBrClClClCCCCCCCCC3C3HHHHHHHHHHHHHHH/rB:;;;;;s1s6;s6;s3s7;s4s8;s9;s9;s2s10;s5s10;s14;s6;s6;s7;s8;s8;s11;s11;s11;s12;s12;s12;s13;s13;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23142.inp" -scrdir="/scratch/" chk=000003558-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000003558 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 79 79 35 35 35 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 78.9183361 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 3 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000233 0.000067 0.034549 0.011153 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.736612e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1310.2502706081 206 446 206 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 30 30 30 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 0 0 0 386.2739999999999 AuxInfo=1/0/N:15,11,12,6,8,13,14,7,9,10,2,1,5,3,4/E:(2,3)/CRV:1.3,7.3/rA:30BrBrClClClCCCCCCCCC3C3HHHHHHHHHHHHHHH/rB:;;;;;s1s6;s6;s3s7;s4s8;s9;s9;s2s10;s5s10;s14;s6;s6;s7;s8;s8;s11;s11;s11;s12;s12;s12;s13;s13;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.113701 0.000000 4.680802 6.945160 0.000000 6.000929 4.649712 4.939513 0.000000 7.382296 4.106476 8.053023 3.419241 0.000000 2.945334 3.862484 3.251409 3.305798 5.431146 0.000000 2.080016 5.112082 2.749392 4.521608 6.746553 1.534893 0.000000 3.354589 3.424195 4.512232 2.823114 4.229039 1.542585 2.559978 0.000000 2.949939 6.128943 1.967254 5.480251 8.031244 2.626392 1.549950 3.979753 0.000000 4.815377 2.952144 5.396660 1.969873 2.831419 2.600562 3.947654 1.544210 5.204139 0.000000 3.304337 7.439711 2.779581 6.779434 9.307681 3.985346 2.585304 5.139784 1.534259 6.502374 0.000000 3.524529 5.869111 2.810441 6.012653 8.382986 3.101525 2.603216 4.593465 1.531465 5.604364 2.559233 0.000000 5.338629 2.032533 5.805097 2.716655 3.154256 3.037459 4.549201 2.600745 5.549533 1.534468 6.987199 5.528228 0.000000 5.639466 3.467332 6.727886 2.786664 1.836640 3.942250 5.101207 2.548385 6.494449 1.514518 7.669072 6.999908 2.562892 0.000000 5.534766 4.211101 7.260086 3.826652 2.740106 4.491802 5.341484 2.952913 6.849694 2.568578 7.827169 7.521418 3.747259 1.351030 0.000000 3.054568 3.252733 3.801961 3.902146 5.646802 1.104633 2.169989 2.185545 2.913203 2.939722 4.326309 2.823733 2.829835 4.306792 4.954785 0.000000 3.932627 4.431800 2.689488 2.768989 5.488945 1.108176 2.133922 2.178682 2.789410 2.775886 4.217624 3.261000 3.144669 4.209938 4.944934 1.794547 0.000000 2.545919 5.791612 2.877835 4.510858 6.817214 2.197938 1.103380 2.738690 2.180610 4.150888 2.765680 3.533181 5.059911 5.116272 5.184578 3.095618 2.583358 0.000000 2.918310 3.078551 5.270744 3.814858 4.476872 2.169862 2.891045 1.106243 4.357120 2.155580 5.385088 4.864832 2.966372 2.749165 2.831794 2.453181 3.081511 3.160406 0.000000 3.602433 4.456889 4.495569 2.901292 4.503192 2.178487 2.703731 1.105617 4.162666 2.158775 5.116747 5.088066 3.511767 2.765761 2.848287 3.089244 2.592507 2.416216 1.785528 0.000000 2.916284 7.445564 3.796232 7.415522 9.652761 4.369051 2.954927 5.433703 2.174448 6.863470 1.104420 2.814033 7.292675 7.963705 8.025794 4.542578 4.828285 3.260523 5.456966 5.494399 0.000000 4.352331 8.243309 2.868926 7.421792 10.138763 4.781586 3.517739 6.051007 2.172458 7.326432 1.102362 2.807481 7.713719 8.567079 8.809231 5.054735 4.833544 3.716794 6.374775 6.048470 1.792186 0.000000 3.521849 7.838953 2.982332 6.732575 9.280590 4.232050 2.760364 5.153873 2.192319 6.556982 1.103305 3.518471 7.265886 7.594896 7.624390 4.803938 4.436541 2.483919 5.439896 4.894763 1.791294 1.790189 0.000000 3.079112 5.657026 3.817887 6.572058 8.577083 3.422044 2.881847 4.759464 2.164742 5.839931 2.884391 1.106164 5.705707 7.145065 7.566372 2.941324 3.881911 3.880255 4.776385 5.339391 2.699997 3.280283 3.871653 0.000000 4.008317 5.224289 2.943544 5.380631 7.722762 2.787806 2.871643 4.293412 2.198084 5.040956 3.516839 1.101560 4.751051 6.504005 7.197733 2.321502 2.770318 3.854818 4.668511 4.934123 3.860005 3.768250 4.363862 1.793017 0.000000 4.459729 6.879508 3.003708 6.834712 9.371523 4.121693 3.542267 5.637563 2.171873 6.608632 2.732460 1.102341 6.488164 8.032609 8.580739 3.877746 4.113748 4.340585 5.956066 6.071947 3.041716 2.529318 3.763923 1.792741 1.784910 0.000000 6.425068 2.550521 6.640220 2.914528 2.643668 4.073501 5.596661 3.550106 6.563716 2.193271 8.021088 6.510290 1.097655 2.762270 4.060515 3.892870 4.025691 6.048094 3.928329 4.333194 8.366422 8.712372 8.280527 6.728191 5.661942 7.422236 0.000000 5.215700 2.555595 5.091118 2.858269 4.147597 2.682626 4.190636 2.841822 4.928969 2.192321 6.431949 4.739005 1.097211 3.509668 4.657746 2.317472 2.587917 4.835034 3.354617 3.780114 6.796099 7.048203 6.820892 5.020973 3.856102 5.622183 1.811377 0.000000 6.486956 4.934448 8.316517 4.656152 2.863110 5.584426 6.406626 4.045549 7.925068 3.553983 8.860206 8.606918 4.606273 2.136538 1.092866 6.022704 6.018583 6.200070 3.860158 3.884606 9.033892 9.855476 8.611781 8.624415 8.281128 9.669726 4.737863 5.588217 0.000000 4.693417 4.443601 6.813187 4.164768 3.773084 4.115821 4.690178 2.614738 6.234877 2.844467 7.066744 7.018211 4.126745 2.131551 1.093452 4.660479 4.715623 4.450494 2.322426 2.333026 7.202424 8.091015 6.808507 7.009008 6.845422 8.076461 4.676367 4.890617 1.868359 0.000000 C10H15Br2Cl3 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 0 0 0 386.2739999999999 AuxInfo=1/0/N:15,11,12,6,8,13,14,7,9,10,2,1,5,3,4/E:(2,3)/CRV:1.3,7.3/rA:30BrBrClClClCCCCCCCCC3C3HHHHHHHHHHHHHHH/rB:;;;;;s1s6;s6;s3s7;s4s8;s9;s9;s2s10;s5s10;s14;s6;s6;s7;s8;s8;s11;s11;s11;s12;s12;s12;s13;s13;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3419220 0.1442730 0.1252208 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= 39108 LenC2= 7610 LenP2D= 23463. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 206 RedAO= T EigKep= 1.83D-03 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= 198 198 198 198 198 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1795.89008978202 -1795.94100491623 -0.050915134207 -1796.15443279564 -0.213427879411 -1796.15454506769 -0.000112272048 -1796.19276729167 -0.038222223986 -1796.19460574525 -0.001838453576 -1796.19468073938 -0.000074994130 -1796.19469176012 -0.000011020741 -1796.19469220101 -0.000000440895 -1796.19469232178 -0.000000120762 -1796.19469232635 -0.000000004570 -1796.19469232669 -0.000000000348 -1796.19469232677 -0.000000000079 -1796.19469232681 -0.000000000033 -1796.19469233 14 1.772299130419e+03 -6.854584186728e+03 1.975840093374e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=231886675. IVT= 148726 IEndB= 148726 NGot= 939524096 MDV= 712072190 LenX= 712072190 LenY= 712029313 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. Using compressed storage, NAtomX= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 939523586 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=231747069. 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 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 1.02D-14 1.08D-09 XBig12= 3.91D+02 9.16D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.02D-14 1.08D-09 XBig12= 8.53D+01 1.73D+00. 90 vectors produced by pass 2 Test12= 1.02D-14 1.08D-09 XBig12= 5.45D-01 9.79D-02. 90 vectors produced by pass 3 Test12= 1.02D-14 1.08D-09 XBig12= 3.25D-04 2.00D-03. 58 vectors produced by pass 4 Test12= 1.02D-14 1.08D-09 XBig12= 3.34D-08 1.74D-05. 3 vectors produced by pass 5 Test12= 1.02D-14 1.08D-09 XBig12= 2.41D-12 1.20D-07. 2 vectors produced by pass 6 Test12= 1.02D-14 1.08D-09 XBig12= 1.03D-15 3.35D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 423 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 169.25 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 171.411 1.067 195.364 0.322 -15.572 140.964 231.423 6.066 426.588 -12.095 -58.863 242.295 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1925.900S 2017-04-12T11:31:06.000+02:00 -100.71497 -100.70043 -100.69070 -10.01705 -10.00044 -9.99381 -9.98614 -9.97375 -9.93328 -9.93270 -9.92727 -9.91097 -9.90889 -9.19397 -9.17888 -9.16943 -7.01975 -7.00601 -7.00566 -7.00442 -6.99458 -6.99140 -6.99102 -6.98209 -6.98173 -0.83654 -0.81136 -0.78454 -0.75571 -0.75138 -0.72335 -0.70570 -0.69803 -0.67489 -0.64851 -0.64185 -0.60027 -0.56156 -0.51175 -0.49153 -0.46559 -0.45727 -0.45092 -0.43455 -0.42537 -0.41582 -0.40963 -0.39481 -0.38635 -0.37295 -0.36558 -0.35844 -0.35496 -0.34595 -0.34066 -0.32917 -0.32737 -0.32260 -0.31523 -0.31074 -0.28294 -0.27202 -0.26919 -0.26524 -0.26069 -0.25712 -0.25552 -0.25288 -0.25173 -0.24606 -0.10470 -0.09172 -0.06566 -0.03777 -0.03616 -0.01124 0.01890 0.02693 0.03357 0.04051 0.05552 0.05958 0.08217 0.09125 0.09816 0.10227 0.10430 0.11053 0.11576 0.12137 0.13012 0.13886 0.14907 0.15537 0.15752 0.16515 0.16728 0.17547 0.17761 0.18420 0.19004 0.19786 0.21541 0.22456 0.23508 0.24921 0.26059 0.27160 0.28388 0.29447 0.29959 0.30151 0.30998 0.32093 0.32708 0.33517 0.35326 0.36356 0.36958 0.37437 0.38086 0.39312 0.39864 0.40156 0.40649 0.42249 0.43007 0.43245 0.44288 0.46940 0.47557 0.47774 0.48636 0.49164 0.49467 0.51677 0.53181 0.53613 0.54801 0.58039 0.58858 0.62737 0.63438 0.66899 0.67360 0.69163 0.72016 0.73483 0.73744 0.74466 0.75900 0.81159 0.85469 0.86002 0.89670 0.92095 0.92865 0.94827 0.98269 0.98581 1.01423 1.02240 1.05863 1.07443 1.09071 1.09956 1.10703 1.11910 1.12913 1.14111 1.15357 1.17530 1.19664 1.21418 1.22833 1.23519 1.29034 1.31049 1.44165 5.85395 5.88901 5.90126 5.90789 5.91103 5.92830 5.93623 5.94143 5.95538 6.50417 6.84513 8.71577 8.72938 8.80240 22.34648 22.44998 22.52596 22.56315 22.58777 22.61130 22.61458 22.62758 22.65877 22.67956 217.57365 217.59161 217.70286 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 28 29 30 Br Br Cl Cl Cl C C C C C C C C C C H H H H H H H H H H H H H H H -0.049907 0.003390 -0.080772 -0.035165 -0.040859 -0.360589 -0.460779 -0.371894 -0.015744 -0.116582 -0.649380 -0.666211 -0.691338 0.184891 -0.564001 0.259360 0.251831 0.321781 0.258911 0.243688 0.239677 0.242324 0.240314 0.235900 0.247396 0.239340 0.324362 0.312091 0.252175 0.245791 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 Br Br Cl Cl Cl C C C C C C C C C C -0.049907 0.003390 -0.080772 -0.035165 -0.040859 0.150602 -0.138998 0.130705 -0.015744 -0.116582 0.072934 0.056426 -0.054885 0.184891 -0.066035 0.00000 -8.14053229e-01 -3.68870351e-01 2.64111370e-01 1.71410719e+02 1.06684111e+00 1.95363782e+02 3.21585970e-01 -1.55721703e+01 1.40964123e+02 -9.4443 -3.4331 0.0006 0.0019 0.0022 3.2836 12.9532 26.3960 49.2184 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 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|A|A|A|A|A|A|A|A|A 11.7145 26.3344 49.2163 54.1136 57.6856 75.3638 111.5908 117.4027 137.6263 165.1649 193.5674 205.8800 214.2146 220.8763 229.2679 253.5942 267.8217 279.5608 315.7668 320.9534 336.0399 368.2321 395.8745 414.0665 458.9464 491.6380 519.5635 523.9898 578.9915 588.5867 619.0927 640.4577 687.9110 774.2063 816.8360 822.0572 879.4667 931.6192 940.3879 963.1493 983.3455 1003.0799 1005.9415 1068.1001 1091.9200 1099.8753 1110.9468 1142.2624 1159.8809 1196.1469 1225.9632 1238.0791 1244.5444 1246.2925 1288.0060 1308.1765 1347.3432 1372.8879 1387.0385 1401.4852 1405.8901 1439.1779 1451.1754 1452.9603 1457.7901 1461.0795 1471.7720 1484.9967 1637.7023 2985.2248 2995.0674 2998.0944 3000.4984 3049.4192 3064.8460 3076.1944 3087.9450 3091.9010 3096.4136 3108.1358 3115.5262 3127.9975 3174.6319 3233.7700 15.2779 12.3969 13.2404 5.2348 7.0370 6.7601 17.3043 7.0926 4.9792 8.8133 3.3910 2.8314 2.4386 4.9514 2.0262 1.5569 2.9053 1.9213 3.7845 2.8524 3.2693 2.9887 3.6676 3.1970 5.8367 3.7789 4.0818 3.4042 5.2881 3.0065 3.1597 3.1997 1.2418 3.0398 2.3738 1.6641 1.8141 1.3457 1.4509 2.2793 1.8531 1.4325 1.5795 2.3430 2.3771 1.5368 1.6308 1.4301 2.3183 2.6148 1.4350 1.2132 1.6288 2.7930 1.5844 1.1336 1.4134 1.5018 1.2219 1.1935 1.1773 1.0834 1.0709 1.0600 1.0649 1.0708 1.0588 1.0519 5.7196 1.0594 1.0369 1.0366 1.0585 1.0975 1.0938 1.0974 1.0569 1.0972 1.0988 1.1006 1.1003 1.0629 1.1111 1.1150 0.0012 0.0051 0.0189 0.0090 0.0138 0.0226 0.1270 0.0576 0.0556 0.1417 0.0749 0.0707 0.0659 0.1423 0.0628 0.0590 0.1228 0.0885 0.2223 0.1731 0.2175 0.2388 0.3386 0.3229 0.7243 0.5382 0.6492 0.5507 1.0445 0.6137 0.7135 0.7733 0.3462 1.0735 0.9332 0.6626 0.8267 0.6881 0.7560 1.2458 1.0557 0.8492 0.9417 1.5749 1.6699 1.0954 1.1859 1.0994 1.8376 2.2043 1.2708 1.0957 1.4864 2.5560 1.5486 1.1430 1.5117 1.6678 1.3850 1.3811 1.3710 1.3222 1.3288 1.3184 1.3333 1.3468 1.3513 1.3667 9.0383 5.5624 5.4805 5.4898 5.6147 6.0131 6.0536 6.1185 5.9379 6.1798 6.2068 6.2646 6.2927 6.1276 6.5976 6.8695 0.0921 0.0622 0.4691 0.3869 1.6865 0.4295 0.4395 2.8021 3.1224 4.5208 0.3564 1.7462 1.8008 0.3313 3.3885 0.2141 3.7950 1.6909 3.6323 1.6450 4.9469 3.5840 6.2957 5.0830 12.5458 2.6571 22.6058 49.8342 74.2817 1.7398 5.3367 7.7793 2.8086 13.4731 8.7095 53.3650 8.6503 51.3383 0.6759 10.9481 7.1508 6.9996 3.5973 7.8773 9.2586 41.8174 52.3598 2.3995 5.7389 13.1996 28.4400 5.9573 22.4411 32.2931 16.9374 0.5734 3.8011 0.3005 32.2829 25.2301 27.6302 26.0458 5.1053 9.3568 4.6897 3.5135 12.7101 16.4458 23.2121 2.1370 9.2061 7.8271 14.7742 1.0728 0.7933 12.2449 3.7777 6.8689 14.0987 14.3338 26.1910 0.6494 0.2734 2.1886 35 35 17 17 17 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 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