Gaussian 09 GINC-KIMIK2028 CBGUSER 000227065 EM64L-G09RevD.01 8-Jan-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 317.8015999999999 0 1 AuxInfo=1/0/N:10,13,9,8,12,11,7,6,1,5,4,3,2/CRV:5.3,6.3/rA:20BrClClClClCCCCCC3C3CHHHHHHH/rB:;;;;s2;s3;s6;s6s7;s7s8;s4s6;s5s7s11;s1s8;s8;s9;s9;s10;s10;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28331.inp" -scrdir="/scratch/" chk=000227065.chk nprocshared=4 mem=7500MB #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 000227065 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 79 35 35 35 35 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 78.9183361 34.9688527 34.9688527 34.9688527 34.9688527 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 3 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 13 13 13 6 7 11 12 8 9 11 9 10 12 10 13 14 15 16 17 18 12 19 20 1.9405 1.7473 1.7446 1.6928 1.6921 1.5578 1.5401 1.5093 1.5375 1.549 1.5077 1.5641 1.5226 1.1003 1.099 1.0974 1.0959 1.0969 1.3376 1.093 1.0931 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 8 8 9 3 3 3 9 9 10 6 6 6 10 10 13 6 6 6 7 7 15 7 7 7 8 8 17 4 4 6 5 5 7 1 1 1 8 8 19 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 12 12 12 13 13 13 13 13 13 8 9 11 9 11 11 9 10 12 10 12 12 10 13 14 13 14 14 7 15 16 15 16 16 8 17 18 17 18 18 6 12 12 7 11 11 8 19 20 19 20 20 115.2357 113.1618 117.0565 100.0778 110.3097 98.4675 113.6913 115.0441 117.2822 101.53 98.7478 108.295 102.3158 115.7565 108.9588 113.2366 107.5076 108.6504 93.2222 113.7633 113.5161 113.7468 113.3795 108.7 102.6311 111.2636 111.4582 113.6431 109.4879 108.3202 124.349 128.1969 107.3414 124.3463 128.2208 107.3252 109.5629 106.7702 105.9507 111.8248 113.0648 109.3141 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 9 9 9 11 11 11 2 2 2 8 8 8 11 11 11 2 2 8 8 9 9 3 3 3 10 10 10 12 12 12 3 3 3 9 9 9 12 12 12 3 3 9 9 10 10 6 6 6 13 13 13 14 14 14 6 6 6 10 10 10 14 14 14 4 4 6 6 6 6 6 6 6 6 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 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 12 12 12 12 10 13 14 10 13 14 10 13 14 7 15 16 7 15 16 7 15 16 4 12 4 12 4 12 6 15 16 6 15 16 6 15 16 8 17 18 8 17 18 8 17 18 5 11 5 11 5 11 7 17 18 7 17 18 7 17 18 1 19 20 1 19 20 1 19 20 5 7 5 7 160.9533 -75.425 47.3389 39.2575 162.8791 -74.3569 -63.7599 59.8617 -177.3743 177.6211 59.8795 -65.1244 -59.216 -176.9576 58.0385 53.296 -64.4455 170.5506 26.5564 -157.0322 -107.8314 68.58 148.0612 -35.5273 -178.1635 -60.4081 64.4673 57.6903 175.4457 -59.6789 -53.136 64.6194 -170.5052 -157.6449 80.4702 -40.5522 -34.4179 -156.3029 82.6747 68.9338 -52.9512 -173.9736 -26.1806 157.3258 -148.6454 34.8609 106.0545 -70.4391 -3.0064 117.2463 -121.4948 -128.3014 -8.0487 113.2102 111.6744 -128.0729 -6.814 -179.24 62.5852 -61.3161 -61.5367 -179.7115 56.3872 57.8333 -60.3415 175.7572 0.3841 176.6989 -175.8457 0.4691 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 120 120 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 20 20 20 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= 5778 NPrTT= 26610 LenC2= 5273 LenP2D= 16781. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 177 RedAO= T EigKep= 1.12D-03 NBF= 177 NBsUse= 177 1.00D-06 EigRej= -1.00D+00 NBFU= 177 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00461 0.00505 0.01346 0.01762 0.01842 0.02505 0.02567 0.03454 0.03957 0.04603 0.04968 0.05102 0.05270 0.05371 0.05624 0.05756 0.05807 0.06007 0.06636 0.06860 0.07958 0.08264 0.08629 0.09499 0.11682 0.12033 0.14223 0.15400 0.15999 0.16719 0.18837 0.20816 0.22163 0.23189 0.23933 0.24224 0.24439 0.25137 0.25870 0.27578 0.28793 0.29246 0.30394 0.31224 0.33494 0.33780 0.33925 0.34040 0.34066 0.34179 0.34467 0.34673 0.36872 0.52620 RFO step: Lambda=-2.65737712D-07. 1 2 0.00087097 0.00000034 0.00000029 0.00000017 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 3.83915 3.50822 3.50462 3.36476 3.35761 3.00332 2.94057 2.89485 2.93930 2.96646 2.89778 2.98165 2.88420 2.08777 2.07724 2.08254 2.08215 2.08187 2.57424 2.07924 2.07897 1.97894 2.01957 2.01890 1.76110 1.90013 1.75636 2.01812 1.98918 2.01458 1.78067 1.75567 1.87707 1.77253 1.98022 1.86471 2.01774 1.91955 1.90097 1.60429 1.97119 1.97531 1.97734 1.97307 1.94140 1.78887 1.94956 1.92276 1.96659 1.94362 1.89161 2.17798 2.23344 1.85926 2.17396 2.23402 1.86092 1.92198 1.82948 1.82913 1.96012 1.97824 1.93432 2.85449 -1.25182 0.84326 0.68365 2.86053 -1.32758 -1.15473 1.02215 3.11723 3.10362 1.07296 -1.15264 -1.03668 -3.06734 0.99024 0.91450 -1.11616 2.94142 0.49632 -2.80332 -1.75565 1.22790 2.68589 -0.61375 -3.09419 -1.06888 1.16013 1.02027 3.04559 -1.00858 -0.91178 1.11354 -2.94064 -2.81308 1.36039 -0.74295 -0.62513 -2.73485 1.44500 1.21333 -0.89639 -2.99973 -0.51633 2.79390 -2.70115 0.60908 1.72596 -1.24700 -0.03566 2.06229 -2.09102 -2.18715 -0.08920 2.04068 1.93469 -2.25055 -0.12068 3.05206 1.02034 -1.18856 -1.19334 3.05812 0.84923 0.97770 -1.05403 3.02027 0.01453 2.97980 -2.96237 0.00290 -0.00001 -0.00006 0.00004 -0.00018 -0.00019 0.00002 0.00003 0.00002 0.00004 0.00001 -0.00001 0.00009 0.00002 0.00002 0.00003 0.00001 0.00002 0.00002 0.00012 0.00003 0.00003 -0.00001 0.00002 0.00000 -0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00002 0.00003 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00002 0.00000 -0.00001 -0.00002 0.00000 0.00003 -0.00002 -0.00001 0.00003 -0.00003 0.00000 0.00006 -0.00004 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00002 0.00000 0.00001 0.00001 -0.00001 0.00002 0.00002 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00002 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00002 0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00010 -0.00017 -0.00013 -0.00016 -0.00015 -0.00008 0.00007 -0.00002 0.00009 0.00003 0.00000 0.00007 0.00006 0.00000 0.00004 0.00004 0.00002 0.00001 0.00002 0.00003 0.00004 -0.00003 -0.00002 0.00001 0.00008 -0.00014 0.00010 -0.00006 0.00001 0.00001 0.00004 0.00005 -0.00005 -0.00001 -0.00008 0.00001 0.00001 0.00001 0.00004 -0.00008 -0.00001 0.00005 0.00008 0.00007 -0.00009 -0.00003 0.00009 0.00003 -0.00004 -0.00001 -0.00003 0.00001 -0.00001 0.00000 0.00003 -0.00003 -0.00002 0.00006 -0.00007 0.00006 0.00001 -0.00003 -0.00004 0.00003 0.00000 0.00001 0.00001 -0.00002 -0.00001 -0.00010 -0.00013 -0.00011 0.00000 -0.00005 0.00004 0.00001 -0.00003 0.00006 -0.00008 -0.00012 -0.00003 0.00013 0.00006 0.00028 0.00021 0.00019 0.00012 -0.00001 -0.00005 -0.00004 -0.00002 -0.00005 -0.00005 0.00000 -0.00003 -0.00002 0.00000 0.00002 -0.00002 -0.00004 -0.00001 -0.00006 0.00002 0.00004 0.00000 -0.00003 0.00010 0.00000 0.00013 -0.00006 0.00007 0.00003 0.00009 0.00001 0.00012 0.00018 0.00010 0.00004 0.00010 0.00003 0.00030 0.00034 0.00041 0.00025 0.00028 0.00035 0.00031 0.00034 0.00041 -0.00010 -0.00023 -0.00002 -0.00015 0.00002 -0.00012 0.00025 -0.00059 -0.00060 0.00016 0.00000 0.00001 0.00019 -0.00005 -0.00027 0.00034 0.00000 0.00002 0.00006 0.00001 0.00003 0.00005 0.00025 0.00005 0.00004 -0.00009 0.00005 0.00006 -0.00037 0.00055 -0.00022 -0.00007 0.00004 0.00000 0.00013 -0.00016 0.00005 -0.00007 0.00007 0.00025 0.00009 -0.00002 -0.00028 0.00012 -0.00007 0.00009 -0.00010 -0.00005 0.00002 0.00005 0.00037 -0.00009 -0.00008 -0.00024 0.00000 0.00008 -0.00016 0.00016 0.00020 -0.00014 -0.00009 0.00021 -0.00032 0.00016 -0.00003 0.00001 -0.00003 0.00082 0.00092 0.00077 0.00105 0.00115 0.00101 0.00128 0.00139 0.00124 -0.00008 -0.00001 -0.00006 -0.00043 -0.00036 -0.00041 -0.00002 0.00005 0.00000 -0.00020 0.00032 -0.00060 -0.00009 -0.00027 0.00025 -0.00017 -0.00021 -0.00031 -0.00027 -0.00031 -0.00041 -0.00031 -0.00035 -0.00046 0.00106 0.00094 0.00076 0.00108 0.00096 0.00079 0.00098 0.00086 0.00068 -0.00003 0.00015 0.00016 0.00034 0.00007 0.00024 -0.00125 -0.00082 -0.00106 -0.00133 -0.00090 -0.00114 -0.00101 -0.00058 -0.00082 -0.00006 0.00022 0.00028 -0.00004 0.00024 0.00030 -0.00022 0.00006 0.00012 0.00033 0.00020 -0.00023 -0.00037 -0.00009 -0.00029 0.00012 -0.00075 -0.00075 0.00008 0.00006 -0.00001 0.00027 -0.00002 -0.00028 0.00040 0.00005 0.00003 0.00010 0.00005 0.00005 0.00007 0.00026 0.00009 0.00008 -0.00012 0.00003 0.00007 -0.00029 0.00041 -0.00012 -0.00012 0.00004 0.00002 0.00017 -0.00011 0.00000 -0.00008 -0.00001 0.00026 0.00011 0.00000 -0.00024 0.00004 -0.00008 0.00013 -0.00003 0.00002 -0.00006 0.00001 0.00046 -0.00006 -0.00012 -0.00026 -0.00003 0.00008 -0.00017 0.00016 0.00023 -0.00017 -0.00011 0.00027 -0.00038 0.00022 -0.00002 -0.00002 -0.00007 0.00084 0.00092 0.00079 0.00106 0.00113 0.00100 0.00119 0.00126 0.00113 -0.00009 -0.00006 -0.00002 -0.00042 -0.00039 -0.00035 -0.00010 -0.00007 -0.00003 -0.00006 0.00038 -0.00032 0.00012 -0.00007 0.00037 -0.00018 -0.00026 -0.00035 -0.00029 -0.00037 -0.00046 -0.00031 -0.00039 -0.00048 0.00105 0.00096 0.00074 0.00104 0.00095 0.00073 0.00100 0.00090 0.00068 -0.00006 0.00024 0.00016 0.00046 0.00001 0.00032 -0.00122 -0.00073 -0.00104 -0.00122 -0.00072 -0.00104 -0.00097 -0.00047 -0.00079 0.00024 0.00055 0.00069 0.00021 0.00052 0.00066 0.00009 0.00040 0.00053 0.00023 -0.00003 -0.00026 -0.00052 3.83906 3.50792 3.50475 3.36401 3.35687 3.00340 2.94064 2.89484 2.93958 2.96645 2.89750 2.98205 2.88425 2.08779 2.07735 2.08259 2.08219 2.08194 2.57450 2.07933 2.07905 1.97882 2.01961 2.01897 1.76081 1.90054 1.75624 2.01799 1.98922 2.01460 1.78085 1.75556 1.87707 1.77245 1.98021 1.86497 2.01785 1.91954 1.90072 1.60433 1.97111 1.97544 1.97732 1.97309 1.94133 1.78888 1.95002 1.92270 1.96647 1.94337 1.89158 2.17806 2.23327 1.85942 2.17419 2.23385 1.86081 1.92225 1.82910 1.82935 1.96010 1.97822 1.93425 2.85533 -1.25090 0.84405 0.68470 2.86166 -1.32658 -1.15355 1.02341 3.11836 3.10353 1.07291 -1.15266 -1.03710 -3.06772 0.98989 0.91440 -1.11623 2.94139 0.49625 -2.80295 -1.75597 1.22802 2.68582 -0.61338 -3.09438 -1.06913 1.15978 1.01998 3.04523 -1.00905 -0.91209 1.11315 -2.94112 -2.81203 1.36135 -0.74222 -0.62408 -2.73389 1.44573 1.21433 -0.89548 -2.99905 -0.51639 2.79414 -2.70099 0.60955 1.72597 -1.24668 -0.03688 2.06157 -2.09206 -2.18836 -0.08992 2.03964 1.93372 -2.25102 -0.12147 3.05230 1.02089 -1.18787 -1.19313 3.05864 0.84988 0.97779 -1.05362 3.02080 0.01476 2.97977 -2.96262 0.00238 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000187 0.000031 0.003078 0.000871 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.639158e-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 1 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 13 13 13 6 7 11 12 8 9 11 9 10 12 10 13 14 15 16 17 18 12 19 20 2.0316 1.8565 1.8546 1.7806 1.7768 1.5893 1.5561 1.5319 1.5554 1.5698 1.5334 1.5778 1.5263 1.1048 1.0992 1.102 1.1018 1.1017 1.3622 1.1003 1.1001 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-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 = 0.0|-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 = 0.0001|-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 2 2 2 8 8 9 3 3 3 9 9 10 6 6 6 10 10 13 6 6 6 7 7 15 7 7 7 8 8 17 4 4 6 5 5 7 1 1 1 8 8 19 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 12 12 12 13 13 13 13 13 13 8 9 11 9 11 11 9 10 12 10 12 12 10 13 14 13 14 14 7 15 16 15 16 16 8 17 18 17 18 18 6 12 12 7 11 11 8 19 20 19 20 20 113.385 115.713 115.6745 100.9033 108.8697 100.6319 115.6297 113.9716 115.427 102.025 100.5925 107.5483 101.5584 113.4583 106.8401 115.608 109.9819 108.9173 91.919 112.9408 113.1768 113.2933 113.0488 111.2338 102.4947 111.7018 110.1661 112.6774 111.3615 108.3816 124.7889 127.9667 106.5278 124.5586 127.9999 106.6229 110.1214 104.8215 104.8015 112.3064 113.345 110.8285 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 2 2 2 9 9 9 11 11 11 2 2 2 8 8 8 11 11 11 2 2 8 8 9 9 3 3 3 10 10 10 12 12 12 3 3 3 9 9 9 12 12 12 3 3 9 9 10 10 6 6 6 13 13 13 14 14 14 6 6 6 10 10 10 14 14 14 4 4 6 6 6 6 6 6 6 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 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 12 12 12 10 13 14 10 13 14 10 13 14 7 15 16 7 15 16 7 15 16 4 12 4 12 4 12 6 15 16 6 15 16 6 15 16 8 17 18 8 17 18 8 17 18 5 11 5 11 5 11 7 17 18 7 17 18 7 17 18 1 19 20 1 19 20 1 19 20 5 7 5 163.5501 -71.7238 48.3155 39.17 163.8961 -76.0646 -66.1613 58.5648 178.6041 177.8244 61.4763 -66.0417 -59.3974 -175.7454 56.7365 52.397 -63.9511 168.5309 28.4368 -160.6185 -100.5914 70.3533 153.8902 -35.1651 -177.2842 -61.242 66.4708 58.4574 174.4996 -57.7876 -52.2413 63.8009 -168.4863 -161.1774 77.9445 -42.5681 -35.817 -156.6951 82.7923 69.519 -51.3591 -171.8717 -29.5836 160.0786 -154.7643 34.898 98.8901 -71.4477 -2.043 118.1606 -119.8066 -125.3142 -5.1106 116.9222 110.8494 -128.947 -6.9142 174.8703 58.461 -68.0993 -68.3733 175.2174 48.6571 56.0181 -60.3912 173.0485 0.8324 170.7299 -169.7311 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 317.8015999999999 AuxInfo=1/0/N:10,13,9,8,12,11,7,6,1,5,4,3,2/CRV:5.3,6.3/rA:20BrClClClClCCCCCC3C3CHHHHHHH/rB:;;;;s2;s3;s6;s6s7;s7s8;s4s6;s5s7s11;s1s8;s8;s9;s9;s10;s10;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 5.190827 0.000000 6.003637 5.444972 0.000000 5.635490 3.332653 5.457572 0.000000 6.114135 5.458710 3.333068 3.431324 0.000000 4.308235 1.747317 3.903026 2.833148 3.961931 0.000000 4.730829 3.901122 1.744647 3.961449 2.831115 2.236530 0.000000 2.839516 2.792962 4.025508 3.790615 4.429873 1.557754 2.430124 0.000000 5.149307 2.746291 2.750134 3.889732 3.893138 1.540137 1.537482 2.374501 0.000000 3.268843 4.043450 2.780531 4.406582 3.734424 2.431535 1.549036 1.564088 2.390699 0.000000 4.845020 2.780325 3.874278 1.692817 2.730057 1.509283 2.294279 2.517268 2.309656 2.873905 0.000000 5.069451 3.874985 2.780019 2.730447 1.692099 2.295807 1.507729 2.897953 2.311319 2.477710 1.337641 0.000000 1.940548 3.474957 5.230127 3.778577 4.882410 2.608902 3.623749 1.522626 3.788050 2.577580 3.075785 3.634278 0.000000 2.961864 2.903194 4.476208 4.713292 5.430093 2.179704 3.089926 1.100343 2.702674 2.166243 3.461011 3.850578 2.144927 0.000000 6.202440 3.016780 3.027386 3.969484 3.979530 2.223477 2.220909 3.395938 1.098977 3.406170 2.609171 2.613175 4.721619 3.731214 0.000000 5.208986 3.055634 3.054456 4.874875 4.875396 2.219210 2.215180 2.606913 1.097350 2.642851 3.323469 3.323544 4.120441 2.477263 1.784719 0.000000 3.018363 4.830725 3.196279 4.549022 3.516755 3.190495 2.198144 2.241034 3.348087 1.095911 3.227055 2.680647 2.639372 2.976362 4.279968 3.722089 0.000000 3.453428 4.615377 2.884142 5.454249 4.638938 3.185527 2.201307 2.189557 2.831280 1.096866 3.881345 3.445526 3.251410 2.264469 3.855284 2.656530 1.777589 0.000000 2.486867 3.189757 6.110442 3.867305 5.657373 2.911666 4.436654 2.179592 4.282816 3.534731 3.503210 4.351959 1.093048 2.504391 5.124564 4.566668 3.719159 4.146096 0.000000 2.475141 3.956579 5.253885 3.254523 4.249011 2.920705 3.672657 2.194821 4.108229 2.840952 2.813850 3.293494 1.093060 3.080935 4.933949 4.668210 2.576393 3.720163 1.783217 0.000000 0.4274249 0.2614617 0.2228860 -9.99646 -9.98288 -9.98222 -9.96006 -9.94888 -9.93455 -9.92819 -9.21971 -9.21856 -9.19884 -9.19399 -7.04518 -7.04407 -7.03170 -7.03063 -7.03055 -7.02944 -7.02431 -7.01947 -7.01044 -7.01038 -7.00562 -7.00544 -0.90947 -0.84373 -0.84183 -0.81175 -0.79039 -0.77500 -0.71612 -0.67141 -0.66010 -0.61175 -0.55540 -0.55221 -0.49118 -0.48629 -0.48426 -0.45539 -0.42732 -0.41975 -0.41369 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22.61729 22.64808 22.65546 22.70956 217.64177 217.81957 217.89977 217.95582 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -100.73881 -100.73770 -100.71771 -100.71278 -10.00134 -9.99646 -9.98288 -9.98222 -9.96006 -9.94888 -9.93455 -9.92819 -9.21971 -9.21856 -9.19884 -9.19399 -7.04518 -7.04407 -7.03170 -7.03063 -7.03055 -7.02944 -7.02431 -7.01947 -7.01044 -7.01038 -7.00562 -7.00544 -0.90947 -0.84373 -0.84183 -0.81175 -0.79039 -0.77500 -0.71612 -0.67141 -0.66010 -0.61175 -0.55540 -0.55221 -0.49118 -0.48629 -0.48426 -0.45539 -0.42732 -0.41975 -0.41369 -0.39376 -0.38778 -0.38164 -0.36147 -0.35925 -0.35022 -0.33947 -0.33349 -0.32321 -0.29644 -0.29423 -0.28910 -0.27997 -0.27476 -0.26323 -0.25407 -0.25228 -0.22713 -0.05789 -0.04745 -0.04145 0.01833 0.02654 0.02804 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-0.06551 0.04740 -0.12229 0.16051 0.33754 0.05836 -0.05943 -0.28172 -0.67411 0.37358 -1.01730 0.75510 -0.56819 -0.73858 0.23640 0.04308 1.02140 -0.98846 -1.90357 0.17192 1.32444 -0.15448 -0.78144 0.78195 -0.72652 -0.15885 0.09110 -0.02345 -0.02698 0.02293 -0.00569 -0.02126 0.09051 0.01815 0.01172 0.01716 -0.00914 -0.05232 0.02656 -0.12103 0.01901 -0.08697 -0.06806 -0.04056 0.00076 -0.09118 0.07192 0.07692 -0.08679 -0.04521 0.02169 0.03095 0.00475 -0.01885 -0.01406 -0.00665 0.00001 0.00000 -0.00001 0.00000 -0.00005 0.00005 -0.00014 0.00003 -0.00030 -0.00027 -0.00014 -0.00014 0.00036 -0.00006 -0.00014 0.00003 0.00005 -0.00002 0.00008 0.00002 0.00000 0.00005 -0.00009 0.00000 0.00002 -0.00005 0.00000 -0.00001 0.00725 -0.00900 -0.00378 0.00534 0.04988 0.02804 -0.01052 -0.04455 -0.02100 0.09752 -0.09191 -0.01849 0.00917 0.05511 -0.06390 0.06568 0.06499 -0.09169 -0.08406 0.09266 -0.09303 -0.00129 0.08171 -0.04840 -0.04168 0.04325 0.07775 -0.02919 0.02042 -0.01511 -0.00217 -0.01761 0.01469 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0.00001 0.00009 0.00001 0.00013 0.00008 0.00066 -0.00009 0.00389 0.00024 0.00068 0.00031 -0.00202 0.00037 0.00257 0.00042 -0.00021 0.00010 0.00023 -0.00025 0.00007 -0.00033 0.00032 0.00003 0.00028 0.00021 -0.00002 0.00007 -0.00543 0.00238 0.00466 -0.00513 -0.01337 -0.00905 -0.00011 -0.01076 -0.00079 0.01642 -0.02298 -0.00762 -0.00409 0.00999 -0.02795 0.01764 0.01135 -0.02085 -0.01418 0.06384 -0.05237 -0.01099 0.06906 -0.02903 -0.04313 0.01165 0.06855 -0.03406 0.02101 -0.02205 -0.00955 -0.01497 0.02015 -0.02843 -0.08936 -0.13696 -0.00821 -0.00486 -0.03336 0.03361 -0.09593 0.16781 -0.26993 0.03631 0.13458 0.13901 -0.30654 -0.20051 -0.68553 -0.19186 -1.06133 0.27800 -0.46001 0.64346 -0.96011 -0.15613 -0.29394 0.11754 0.54804 1.53683 0.56920 -0.25214 -0.62167 0.13745 0.57228 0.02946 -1.00853 -0.16828 0.56036 0.30863 0.40460 0.79334 0.29625 0.56556 0.07461 0.31118 -0.17393 -0.71860 0.27113 -0.27782 0.25983 -0.00385 0.17725 -0.30490 -0.27233 0.26820 -0.08939 -0.89432 0.10691 -0.39949 -0.13891 0.06099 -0.29634 -0.10384 -0.43573 -0.08908 -0.31787 0.15968 -0.35673 0.09508 -0.21014 -0.75635 0.33275 -1.11946 0.23506 -0.91900 -0.16582 0.10137 0.81518 0.89390 -0.33236 1.47744 0.20058 -1.98433 0.55387 1.02407 -0.44413 0.48308 -0.96224 -0.68520 0.04637 -0.01037 -0.00029 0.00440 0.00337 -0.04790 0.00979 0.01947 -0.02915 0.03292 0.02315 0.01067 -0.16419 -0.06599 0.14920 0.14675 0.09702 -0.05649 -0.11248 0.05618 0.03186 -0.10368 -0.03472 0.01493 0.00856 -0.01692 0.03206 0.03279 0.01710 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 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 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 1.21187 0.76936 1.23291 1.08260 1.35430 0.41990 0.28220 0.53585 0.02456 0.02408 0.02622 0.74382 1.22404 0.97463 1.00944 1.08599 0.92577 1.79976 1.79221 1.79691 0.22728 0.22779 0.22761 0.88876 0.79406 0.85178 0.87153 0.69137 0.81494 0.74382 1.22404 0.97461 1.00942 1.08645 0.92441 1.79277 1.79422 1.80195 0.22777 0.22770 0.22720 0.80097 0.81891 0.91569 0.70703 0.75226 0.92362 0.74382 1.22402 0.97481 1.00872 1.09702 0.90851 1.80276 1.78821 1.79771 0.22676 0.22781 0.22714 0.92997 0.74653 0.86623 0.91801 0.61383 0.80568 0.74382 1.22402 0.97478 1.00882 1.09797 0.90625 1.79342 1.80334 1.79188 0.22754 0.22652 0.22760 0.81115 0.93977 0.79209 0.72836 0.91065 0.69368 1.17436 0.81378 0.71188 0.75172 0.88262 0.83593 0.86251 0.08005 0.06967 0.08947 1.17435 0.81382 0.71418 0.72111 0.84689 0.84896 0.89035 0.06023 0.06494 0.08867 1.17435 0.81402 0.72479 0.54807 0.87646 0.83485 0.90423 0.01434 0.04357 0.03231 1.17434 0.81399 0.73026 0.60800 0.89068 0.87155 0.88956 0.21819 0.17213 0.10274 1.17429 0.81411 0.72425 0.62924 0.81601 0.89741 0.95029 0.01382 0.15568 0.27741 1.17428 0.81390 0.73687 0.58115 0.89938 0.85067 0.87190 0.10172 -0.03444 0.08558 1.17429 0.81388 0.73967 0.56754 0.85872 0.91508 0.84342 0.07307 0.02569 0.05339 1.17434 0.81409 0.71986 0.87342 0.88317 0.81997 0.93535 0.21989 0.15840 0.23455 0.51529 0.18062 0.51184 0.18216 0.51519 0.21908 0.51476 0.21710 0.51450 0.20355 0.51261 0.17967 0.51374 0.18115 -0.1869 0.0234 -0.8822 0.9021 -120.5753 -117.0085 -111.6846 -0.1500 0.8343 2.4649 -4.1525 -0.5857 4.7382 -0.1500 0.8343 2.4649 39.4380 -1.4192 -41.5814 4.2961 16.0293 -18.8972 12.7558 -1.0617 -9.9024 -8.2035 -2617.8794 -1705.6905 -1066.3920 -58.7107 44.8439 -18.1507 32.7915 25.4769 33.4490 -708.3543 -604.2946 -462.6265 11.1958 3.9839 -11.8117 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 317.8015999999999 AuxInfo=1/0/N:10,13,9,8,12,11,7,6,1,5,4,3,2/CRV:5.3,6.3/rA:20BrClClClClCCCCCC3C3CHHHHHHH/rB:;;;;s2;s3;s6;s6s7;s7s8;s4s6;s5s7s11;s1s8;s8;s9;s9;s10;s10;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 5.216221 0.000000 6.316607 5.715378 0.000000 5.599314 3.445519 5.668430 0.000000 6.236740 5.670896 3.438501 3.551579 0.000000 4.412663 1.856468 4.026960 2.937610 4.065309 0.000000 4.939806 4.029456 1.854566 4.073000 2.932467 2.236696 0.000000 2.930901 2.883477 4.157718 3.818763 4.473431 1.589290 2.454683 0.000000 5.319131 2.893886 2.890368 4.065737 4.064385 1.556084 1.555413 2.425452 0.000000 3.480505 4.162596 2.875630 4.463195 3.761133 2.453620 1.569785 1.577822 2.429180 0.000000 4.947417 2.873575 4.001905 1.780555 2.827159 1.531887 2.324272 2.539156 2.376482 2.905806 0.000000 5.239656 4.005782 2.869308 2.830269 1.776771 2.321559 1.533437 2.927114 2.376472 2.503441 1.362228 0.000000 2.031592 3.460369 5.358366 3.650452 4.850187 2.605094 3.650117 1.526254 3.822560 2.626908 3.032007 3.627231 0.000000 3.029208 2.937262 4.649672 4.727620 5.500029 2.182605 3.134736 1.104798 2.744252 2.213926 3.473766 3.891128 2.154849 0.000000 6.359333 3.160609 3.160334 4.171234 4.180501 2.227810 2.231552 3.439914 1.099230 3.439729 2.663273 2.666352 4.735507 3.768906 0.000000 5.351076 3.203337 3.201455 5.037094 5.033391 2.232867 2.230691 2.640745 1.102030 2.660817 3.383314 3.382751 4.150409 2.513099 1.816656 0.000000 3.254070 4.937172 3.263699 4.563461 3.480903 3.215508 2.226520 2.245898 3.393932 1.101825 3.249810 2.695896 2.688546 3.017254 4.318757 3.747067 0.000000 3.709334 4.753701 2.943874 5.525632 4.657989 3.216215 2.206880 2.229247 2.856289 1.101680 3.919454 3.466717 3.344974 2.359962 3.879074 2.665495 1.786976 0.000000 2.545905 3.084975 6.227374 3.651013 5.596248 2.871894 4.437021 2.194285 4.285575 3.583622 3.403142 4.304815 1.100288 2.525213 5.095283 4.583561 3.769666 4.255281 0.000000 2.545516 4.019917 5.335051 3.155236 4.173089 2.963209 3.686517 2.206922 4.162318 2.852648 2.804814 3.282845 1.100142 3.097180 4.973337 4.708212 2.568382 3.756964 1.811564 0.000000 0.4042120 0.2473008 0.2129644 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= 171 171 171 171 171 MxSgAt= 20 MxSgA2= 20. 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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= 5778 NPrTT= 26610 LenC2= 5239 LenP2D= 16591. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 177 RedAO= T EigKep= 1.32D-03 NBF= 177 NBsUse= 177 1.00D-06 EigRej= -1.00D+00 NBFU= 177 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= 171 171 171 171 171 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 1 1 -2161.66240775928 -2161.69001817101 -0.027610411736 -2161.81029684641 -0.120278675399 -2161.83478118682 -0.024484340403 -2161.84909671397 -0.014315527151 -2161.84929588579 -0.000199171823 -2161.84943435725 -0.000138471458 -2161.84943957698 -0.000005219729 -2161.84944026238 -0.000000685405 -2161.84944028640 -0.000000024020 -2161.84944028825 -0.000000001845 -2161.84944028842 -0.000000000173 -2161.84944028845 -0.000000000028 -2161.84944029 13 2.147380543488e+03 -7.667721484623e+03 2.081911947751e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=127020869. IVT= 114701 IEndB= 114701 NGot= 983040000 MDV= 858838919 LenX= 858838919 LenY= 858807149 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= 15753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -7.35436501e-02 9.20690802e-03 -3.47088992e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 35 17 17 17 17 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 -0.018854935 -0.021102015 0.006067608 -0.022767800 0.036172684 -0.020497310 0.035130485 -0.032534037 -0.005452060 -0.005750658 0.038830743 0.025674480 0.029222210 -0.005153212 0.034818104 0.016303894 -0.023745137 0.002015103 -0.021806303 0.017149013 -0.007134844 -0.005711601 -0.008674821 0.009028883 0.001705126 -0.002681270 -0.014412009 -0.001822927 -0.003146879 0.001191007 -0.007562222 -0.009667228 -0.013030962 -0.005782628 -0.007055730 -0.013850002 0.010400738 0.018604718 -0.005592808 -0.002406217 0.003728171 -0.003645763 0.000849363 0.001825636 0.002349625 -0.003395930 -0.003247333 -0.002381652 -0.001226959 -0.001101763 0.003809598 0.002567613 -0.003921998 -0.001118172 -0.003531329 0.004218012 -0.001371648 0.004440080 0.001502446 0.003532822 0.038830743 0.014739011 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2161.87329174812 -2161.87330360571 -0.000011857592 -2161.87330301470 0.000000591016 -2161.87330383120 -0.000000816505 -2161.87330384379 -0.000000012583 -2161.87330384893 -0.000000005148 -2161.87330384945 -0.000000000515 -2161.87330384948 -0.000000000030 -2161.87330384946 0.000000000016 -2161.87330385 9 2.146276847297e+03 -7.599538908632e+03 2.048444011699e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=127020869. IVT= 114701 IEndB= 114701 NGot= 983040000 MDV= 858838919 LenX= 858838919 LenY= 858807149 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= 15753 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.741643 -100.740199 -100.718861 -100.713948 -10.019279 -10.015151 -10.000631 -10.000115 -9.969959 -9.960228 -9.949388 -9.940245 -9.220360 -9.218921 -9.197734 -9.192857 -7.046520 -7.045120 -7.032452 -7.031464 -7.030998 -7.029984 -7.023629 -7.018801 -7.009627 -7.009579 -7.004757 -7.004638 -0.895475 -0.823009 -0.818624 -0.790934 -0.773946 -0.763085 -0.717035 -0.679866 -0.667033 -0.616497 -0.556708 -0.550837 -0.489143 -0.482344 -0.480187 -0.454996 -0.423609 -0.412854 -0.407781 -0.388742 -0.388160 -0.373408 -0.365325 -0.353408 -0.352119 -0.336029 -0.332831 -0.318674 -0.297525 -0.295631 -0.288638 -0.281526 -0.277164 -0.270311 -0.255432 -0.253131 -0.238797 -0.084163 -0.074403 -0.069890 -0.022689 -0.016628 -0.011405 0.028040 0.034408 0.044201 0.063546 0.071684 0.094647 0.103804 0.109324 0.115071 0.118809 0.139189 0.158601 0.162774 0.173510 0.187195 0.196766 0.211713 0.221763 0.227097 0.254228 0.271638 0.278194 0.291012 0.313271 0.328185 0.328939 0.342102 0.362806 0.364947 0.378787 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2.424828 2.597487 2.829894 1.583290 2.306546 1.389753 1.830787 1.980705 1.687519 1.538194 1.558516 1.726924 1.845756 1.312298 1.177428 1.430807 1.694276 1.676193 1.366693 1.319853 2.062506 1.316066 1.589527 1.339668 1.569650 1.349002 2.242556 2.333375 2.379998 2.337134 2.305798 2.384574 2.332494 0.883590 0.746442 1.942086 2.707711 1.829270 1.377168 2.760397 2.853651 2.842976 0.393125 0.414150 0.609002 1.298947 1.370140 1.524397 1.163866 1.284794 1.253302 1.412000 1.216737 1.387401 1.242466 1.358925 1.529327 1.516427 1.285372 1.426346 1.460686 1.710168 1.722332 1.640024 1.766714 1.564663 2.117138 1.745094 1.873743 1.925862 1.927450 2.090064 2.374277 1.647524 2.032331 2.224659 2.019529 1.936592 1.953684 2.093002 1.272771 1.978052 2.553251 2.350929 2.165035 1.808451 2.200266 2.854459 2.572869 2.913738 2.853389 2.882097 3.120186 3.153746 2.859929 3.144761 3.159959 3.074172 3.334075 2.825717 2.991596 3.022362 3.162468 3.001452 3.151830 3.289442 3.195076 3.100883 3.415679 2.861595 2.931456 3.425120 2.914000 2.925393 3.804010 2.961270 3.573470 3.002849 3.402559 16.524919 16.493842 16.521555 16.525087 16.507589 16.569823 16.509806 16.516946 16.535289 16.562409 16.535440 16.509474 3.257184 34.788039 34.896470 34.931778 34.979742 57.397920 57.410002 57.415503 57.419324 57.397799 57.372584 57.372154 57.396428 561.789832 561.984174 562.086328 562.133925 2.146276847297D+03 PT860S Mon Jan 8 09:56:42 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Br Cl Cl Cl Cl C C C C C C C C H H H H H H H 0.036143 0.052323 0.047180 0.092467 0.098336 -0.271983 -0.223509 0.033007 -0.471442 -0.452498 -0.080999 -0.064740 -0.833035 0.304092 0.306000 0.265736 0.268139 0.281948 0.307723 0.305113 0.00000 -10.01515 -10.00063 -10.00011 -9.96996 -9.96023 -9.94939 -9.94024 -9.22036 -9.21892 -9.19773 -9.19286 -7.04652 -7.04512 -7.03245 -7.03146 -7.03100 -7.02998 -7.02363 -7.01880 -7.00963 -7.00958 -7.00476 -7.00464 -0.89547 -0.82301 -0.81862 -0.79093 -0.77395 -0.76309 -0.71704 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5.88936 5.90395 5.91023 5.92057 5.93354 6.50242 8.68658 8.82291 8.91405 8.94295 22.33508 22.48033 22.52570 22.55546 22.60198 22.61949 22.63325 22.67368 217.57111 217.73515 217.83478 217.87838 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -100.74164 -100.74020 -100.71886 -100.71395 -10.01928 -10.01515 -10.00063 -10.00011 -9.96996 -9.96023 -9.94939 -9.94024 -9.22036 -9.21892 -9.19773 -9.19286 -7.04652 -7.04512 -7.03245 -7.03146 -7.03100 -7.02998 -7.02363 -7.01880 -7.00963 -7.00958 -7.00476 -7.00464 -0.89547 -0.82301 -0.81862 -0.79093 -0.77395 -0.76309 -0.71704 -0.67987 -0.66703 -0.61650 -0.55671 -0.55084 -0.48914 -0.48234 -0.48019 -0.45500 -0.42361 -0.41285 -0.40778 -0.38874 -0.38816 -0.37341 -0.36532 -0.35341 -0.35212 -0.33603 -0.33283 -0.31867 -0.29752 -0.29563 -0.28864 -0.28153 -0.27716 -0.27031 -0.25543 -0.25313 -0.23880 -0.08416 -0.07440 -0.06989 -0.02269 -0.01663 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0.00036 0.00054 0.00057 -0.00195 0.00035 0.00221 0.00027 -0.00019 0.00020 0.00003 -0.00016 0.00010 -0.00036 0.00031 0.00000 -0.00010 0.00026 0.00000 -0.00002 -0.00235 0.00506 0.00176 -0.00371 -0.01065 -0.00522 -0.00002 -0.01034 0.00006 0.01764 -0.02362 -0.01193 0.00085 0.00943 -0.03299 0.02151 0.02730 -0.02448 -0.03108 0.07604 -0.03385 -0.01704 0.03696 -0.02427 0.05753 -0.04009 0.08346 -0.01465 0.02834 -0.01706 -0.00512 -0.00831 0.01435 -0.01451 -0.07095 -0.13224 0.00040 0.01243 -0.00105 -0.02828 -0.08038 -0.06276 -0.01959 0.29784 -0.04000 0.22176 -0.15840 -0.21376 0.48121 -0.30947 -1.04773 0.32892 -0.46545 0.52418 0.92971 0.03506 -0.45998 0.42515 0.68224 -1.46886 0.32643 -0.19753 -0.69019 0.11649 0.44114 -0.07347 -0.98378 0.42549 -0.47432 -0.25840 0.53607 -0.45748 0.06257 0.83735 -0.18714 0.52984 -0.22778 -0.65929 -0.11414 -0.50742 -0.01713 -0.15502 0.08214 -0.01468 -0.43356 0.21171 -0.01037 0.83805 0.02284 -0.37451 -0.10967 -0.16770 0.31153 -0.10740 -0.48983 0.07170 -0.31504 0.24312 -0.37257 -0.13594 -0.20163 -0.80789 0.22644 -0.95046 -0.30913 0.64067 -0.20753 -0.31340 0.85093 1.10783 -0.34340 1.12389 -0.90616 -2.13780 0.43871 -0.50956 0.11748 0.04110 -1.07753 -0.71084 0.03634 -0.00095 -0.01335 0.00154 0.02486 0.03276 -0.02069 -0.03338 -0.02776 0.03863 0.02539 0.00994 -0.10324 -0.05741 0.12952 0.15956 0.00752 -0.05563 -0.11019 0.05794 0.04048 -0.07641 0.03376 0.02515 0.01156 -0.01457 0.02717 0.03413 0.00218 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 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 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 1.21407 0.76861 1.18143 1.12083 1.35001 0.40041 0.34393 0.54925 0.02589 0.02501 0.02752 0.74384 1.22400 0.97489 1.00991 1.08973 0.92178 1.79821 1.79138 1.79769 0.22775 0.22830 0.22788 0.86466 0.77784 0.85737 0.87304 0.72504 0.86046 0.74384 1.22401 0.97486 1.00995 1.08995 0.92228 1.79163 1.79342 1.80226 0.22830 0.22817 0.22747 0.78082 0.80338 0.91601 0.73296 0.77855 0.95134 0.74385 1.22399 0.97522 1.00890 1.09984 0.91404 1.80233 1.78868 1.79605 0.22705 0.22818 0.22757 0.92129 0.74699 0.84124 0.92738 0.67354 0.80453 0.74385 1.22399 0.97520 1.00893 1.10084 0.91114 1.79467 1.80312 1.78928 0.22778 0.22683 0.22815 0.82240 0.93339 0.75439 0.78725 0.92707 0.68602 1.17456 0.81377 0.71410 0.77466 0.85625 0.79963 0.83853 0.07291 0.08635 0.08218 1.17454 0.81381 0.71577 0.75133 0.81066 0.81943 0.87174 0.07502 0.06610 0.06540 1.17439 0.81404 0.72621 0.56164 0.87142 0.82310 0.90261 0.02999 0.03320 0.04476 1.17436 0.81403 0.73219 0.62585 0.88811 0.87053 0.88359 0.21254 0.18263 0.09358 1.17433 0.81413 0.72483 0.64713 0.80411 0.89327 0.95053 0.01903 0.15463 0.27156 1.17444 0.81393 0.73573 0.63663 0.87338 0.82589 0.84506 0.08097 -0.01649 0.06509 1.17446 0.81391 0.73850 0.62764 0.84066 0.88918 0.80974 0.08329 0.00701 0.03690 1.17444 0.81410 0.72410 0.86975 0.84603 0.81460 0.92965 0.19962 0.19328 0.21210 0.51223 0.18553 0.50978 0.18671 0.51082 0.22642 0.51148 0.22287 0.51135 0.20966 0.50799 0.18627 0.51003 0.19136 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Br Cl Cl Cl Cl C C C C C C C C H H H H H H H -0.006944 0.006234 0.000812 0.049332 0.055691 -0.212933 -0.163812 0.018642 -0.477409 -0.453549 -0.034620 -0.021281 -0.777672 0.302237 0.303513 0.262762 0.265652 0.278997 0.305738 0.298609 0.00000 -1.99598153e-02 -6.62275436e-02 -4.40237671e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0507 -0.1683 -1.1190 1.1327 -123.1982 -117.7995 -111.7700 0.1174 0.9729 2.7213 -5.6089 -0.2103 5.8192 0.1174 0.9729 2.7213 53.7797 -4.8916 -49.1088 7.2138 15.6825 -22.4386 17.9031 -2.5109 -11.7673 -9.3542 -2810.4436 -1740.6519 -1147.1566 -2.6466 54.0787 28.0458 28.5613 33.3801 28.3852 -741.0720 -648.9040 -481.7676 6.1123 5.5292 5.4883 0 -2161.8733038 4.885E-9 7.16E-5 -4.1700955,-0.1563423,4.3264378,0.0873063,0.7233483,2.0232063 C01 [X(C8H7Br1Cl4)] -0.0199598 -0.0662275 -0.4402377 @ -0.000017430 0.000038373 -0.000000550 0.000022664 -0.000049082 0.000024443 0.000031760 -0.000030657 0.000012255 0.000043617 -0.000139489 -0.000109364 -0.000122465 0.000049990 -0.000134639 -0.000037027 0.000092573 -0.000032035 -0.000031076 -0.000002248 0.000026679 -0.000022515 0.000046971 -0.000065859 -0.000028324 -0.000009871 -0.000007585 0.000109604 -0.000027708 0.000065765 -0.000104900 0.000244099 0.000097430 0.000238278 -0.000150230 0.000137205 -0.000021053 -0.000073424 -0.000021905 -0.000030063 -0.000010448 0.000000218 0.000026699 0.000009208 0.000002063 0.000005879 -0.000029308 -0.000005622 -0.000036792 0.000000950 0.000024051 -0.000014185 -0.000016371 -0.000006901 -0.000033890 0.000019096 -0.000015960 0.000021219 0.000037577 0.000010311 317.8015999999999 AuxInfo=1/0/N:10,13,9,8,12,11,7,6,1,5,4,3,2/CRV:5.3,6.3/rA:20BrClClClClCCCCCC3C3CHHHHHHH/rB:;;;;s2;s3;s6;s6s7;s7s8;s4s6;s5s7s11;s1s8;s8;s9;s9;s10;s10;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000227065 EM64L-G09RevD.01 8-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C8H7BrCl4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 317.8015999999999 0 1 AuxInfo=1/0/N:10,13,9,8,12,11,7,6,1,5,4,3,2/CRV:5.3,6.3/rA:20BrClClClClCCCCCC3C3CHHHHHHH/rB:;;;;s2;s3;s6;s6s7;s7s8;s4s6;s5s7s11;s1s8;s8;s9;s9;s10;s10;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16064.inp" -scrdir="/scratch/" chk=000227065-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 000227065 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 79 35 35 35 35 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 78.9183361 34.9688527 34.9688527 34.9688527 34.9688527 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 3 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000288 0.000111 0.008130 0.003166 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.260219e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1242.9447755688 177 383 177 65 65 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 317.8015999999999 AuxInfo=1/0/N:10,13,9,8,12,11,7,6,1,5,4,3,2/CRV:5.3,6.3/rA:20BrClClClClCCCCCC3C3CHHHHHHH/rB:;;;;s2;s3;s6;s6s7;s7s8;s4s6;s5s7s11;s1s8;s8;s9;s9;s10;s10;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 5.216222 0.000000 6.316607 5.715378 0.000000 5.599314 3.445519 5.668430 0.000000 6.236740 5.670895 3.438501 3.551579 0.000000 4.412664 1.856468 4.026960 2.937610 4.065309 0.000000 4.939806 4.029457 1.854566 4.073000 2.932466 2.236697 0.000000 2.930901 2.883478 4.157718 3.818763 4.473430 1.589291 2.454682 0.000000 5.319131 2.893886 2.890368 4.065737 4.064385 1.556084 1.555414 2.425451 0.000000 3.480506 4.162596 2.875630 4.463195 3.761133 2.453621 1.569784 1.577821 2.429180 0.000000 4.947417 2.873576 4.001905 1.780555 2.827158 1.531887 2.324272 2.539156 2.376482 2.905806 0.000000 5.239657 4.005783 2.869308 2.830269 1.776770 2.321560 1.533437 2.927114 2.376472 2.503441 1.362228 0.000000 2.031592 3.460370 5.358366 3.650452 4.850186 2.605094 3.650116 1.526254 3.822560 2.626908 3.032006 3.627231 0.000000 3.029208 2.937262 4.649673 4.727619 5.500029 2.182605 3.134737 1.104798 2.744252 2.213926 3.473766 3.891129 2.154849 0.000000 6.359332 3.160609 3.160334 4.171233 4.180500 2.227809 2.231552 3.439914 1.099230 3.439728 2.663272 2.666352 4.735506 3.768906 0.000000 5.351077 3.203338 3.201455 5.037095 5.033391 2.232868 2.230692 2.640745 1.102030 2.660817 3.383315 3.382752 4.150409 2.513100 1.816656 0.000000 3.254070 4.937172 3.263699 4.563460 3.480902 3.215508 2.226519 2.245898 3.393932 1.101825 3.249809 2.695895 2.688546 3.017254 4.318757 3.747067 0.000000 3.709334 4.753701 2.943875 5.525631 4.657988 3.216215 2.206880 2.229247 2.856289 1.101680 3.919454 3.466717 3.344974 2.359962 3.879073 2.665495 1.786976 0.000000 2.545905 3.084976 6.227375 3.651013 5.596248 2.871894 4.437021 2.194285 4.285575 3.583622 3.403143 4.304816 1.100288 2.525212 5.095283 4.583562 3.769666 4.255280 0.000000 2.545517 4.019917 5.335051 3.155236 4.173088 2.963209 3.686516 2.206922 4.162317 2.852648 2.804814 3.282845 1.100142 3.097180 4.973336 4.708212 2.568382 3.756964 1.811564 0.000000 C8H7BrCl4 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 0 317.8015999999999 AuxInfo=1/0/N:10,13,9,8,12,11,7,6,1,5,4,3,2/CRV:5.3,6.3/rA:20BrClClClClCCCCCC3C3CHHHHHHH/rB:;;;;s2;s3;s6;s6s7;s7s8;s4s6;s5s7s11;s1s8;s8;s9;s9;s10;s10;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;; 0.4042120 0.2473008 0.2129644 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= 5778 NPrTT= 26610 LenC2= 5239 LenP2D= 16591. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 177 RedAO= T EigKep= 1.32D-03 NBF= 177 NBsUse= 177 1.00D-06 EigRej= -1.00D+00 NBFU= 177 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= 171 171 171 171 171 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 1 1 -2161.70884148625 -2161.72686614408 -0.018024657831 -2161.81202537267 -0.085159228594 -2161.85181567660 -0.039790303930 -2161.87265878234 -0.020843105738 -2161.87296598160 -0.000307199257 -2161.87318767921 -0.000221697612 -2161.87319944513 -0.000011765921 -2161.87320108038 -0.000001635252 -2161.87320114507 -0.000000064687 -2161.87320115108 -0.000000006006 -2161.87320115137 -0.000000000294 -2161.87320115140 -0.000000000028 -2161.87320115138 0.000000000020 -2161.87320115 14 2.146277090104e+03 -7.599539644151e+03 2.048444577326e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=127021153. IVT= 114985 IEndB= 114985 NGot= 939524096 MDV= 815322731 LenX= 815322731 LenY= 815290961 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= 15753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 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= 939523715 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=126912521. 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= 15753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 61 vectors produced by pass 0 Test12= 1.16D-14 1.59D-09 XBig12= 2.19D+02 7.19D+00. AX will form 61 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 1.16D-14 1.59D-09 XBig12= 4.50D+01 1.74D+00. 60 vectors produced by pass 2 Test12= 1.16D-14 1.59D-09 XBig12= 3.25D-01 6.34D-02. 60 vectors produced by pass 3 Test12= 1.16D-14 1.59D-09 XBig12= 5.28D-04 2.26D-03. 51 vectors produced by pass 4 Test12= 1.16D-14 1.59D-09 XBig12= 1.59D-07 3.08D-05. 8 vectors produced by pass 5 Test12= 1.16D-14 1.59D-09 XBig12= 1.89D-11 3.51D-07. 3 vectors produced by pass 6 Test12= 1.16D-14 1.59D-09 XBig12= 3.04D-15 6.03D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 303 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 131.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 139.466 -10.842 145.027 5.265 0.404 110.963 216.309 -32.127 276.325 16.688 -3.359 186.002 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1026.099S Mon Jan 8 10:03:30 2018 -100.74165 -100.74019 -100.71887 -100.71393 -10.01927 -10.01514 -10.00062 -10.00010 -9.96996 -9.96022 -9.94938 -9.94024 -9.22036 -9.21892 -9.19774 -9.19284 -7.04652 -7.04512 -7.03245 -7.03146 -7.03099 -7.02998 -7.02363 -7.01879 -7.00964 -7.00959 -7.00475 -7.00462 -0.89546 -0.82300 -0.81862 -0.79093 -0.77394 -0.76308 -0.71703 -0.67986 -0.66703 -0.61649 -0.55670 -0.55083 -0.48914 -0.48234 -0.48018 -0.45499 -0.42360 -0.41285 -0.40778 -0.38874 -0.38816 -0.37341 -0.36532 -0.35341 -0.35212 -0.33603 -0.33283 -0.31867 -0.29752 -0.29563 -0.28863 -0.28153 -0.27716 -0.27031 -0.25542 -0.25313 -0.23879 -0.08415 -0.07439 -0.06989 -0.02268 -0.01662 -0.01140 0.02804 0.03442 0.04420 0.06354 0.07168 0.09464 0.10380 0.10932 0.11507 0.11880 0.13919 0.15860 0.16277 0.17351 0.18720 0.19675 0.21171 0.22173 0.22710 0.25423 0.27160 0.27820 0.29100 0.31327 0.32818 0.32895 0.34208 0.36277 0.36495 0.37877 0.38322 0.39661 0.40684 0.41764 0.42588 0.43144 0.44168 0.45722 0.46470 0.49492 0.50191 0.50642 0.52007 0.53573 0.55711 0.59717 0.61466 0.64034 0.66113 0.66785 0.67864 0.69879 0.71379 0.72102 0.72529 0.75279 0.76530 0.82776 0.83326 0.87081 0.92229 0.93462 0.96907 0.97263 0.99712 1.01275 1.01769 1.05827 1.10524 1.12886 1.16835 1.18559 1.21407 1.26331 1.29474 1.33121 1.42257 5.81589 5.84684 5.85201 5.85688 5.86339 5.88517 5.88743 5.88941 5.90399 5.91026 5.92059 5.93356 6.50239 8.68659 8.82291 8.91406 8.94295 22.33509 22.48033 22.52571 22.55547 22.60199 22.61950 22.63326 22.67369 217.57112 217.73516 217.83479 217.87839 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 Br Cl Cl Cl Cl C C C C C C C C H H H H H H H -0.006962 0.006383 0.000904 0.049392 0.055740 -0.213187 -0.163962 0.018762 -0.477395 -0.453568 -0.034512 -0.021386 -0.777666 0.302230 0.303494 0.262742 0.265658 0.278996 0.305736 0.298600 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Br Cl Cl Cl Cl C C C C C C C C -0.006962 0.006383 0.000904 0.049392 0.055740 -0.213187 -0.163962 0.320992 0.088841 0.091086 -0.034512 -0.021386 -0.173330 0.00000 1.29917920e-02 -8.34403137e-03 -4.45512558e-01 1.39466024e+02 -1.08419167e+01 1.45026991e+02 5.26481049e+00 4.04445021e-01 1.10963004e+02 -8.2227 -5.4519 -1.1073 -0.0023 -0.0019 0.0007 43.3393 62.4649 83.8542 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 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