Gaussian 09 GINC-KIMIK2028 CBGUSER 000289875 EM64L-G09RevD.01 13-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 255.89359999999988 0 1 AuxInfo=1/0/N:7,9,8,10,3,4,5,6,1,2/E:(1,2,3,4)(5,6)(7,8)(9,10)/rA:22BrBrCCCCCCCCHHHHHHHHHHHH/rB:;;;s1s3;s2s4s5;s3;s3;s4s7;s4s8;s3;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5962.inp" -scrdir="/scratch/" chk=000289875.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000289875 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 79 79 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 78.9183361 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 3 3 0 0 0 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 2 3 3 3 3 4 4 4 4 5 5 6 7 7 7 8 8 8 9 9 10 10 5 6 5 7 8 11 6 9 10 12 6 13 14 9 15 16 10 17 18 19 20 21 22 1.9887 1.9887 1.5442 1.5475 1.5428 1.1129 1.5442 1.5428 1.5475 1.1129 1.5308 1.1145 1.1145 1.5409 1.1048 1.1044 1.5409 1.1061 1.1047 1.1061 1.1047 1.1048 1.1044 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 7 7 8 6 6 6 9 9 10 1 1 1 3 3 6 2 2 2 4 4 5 3 3 3 9 9 15 3 3 3 10 10 17 4 4 4 7 7 19 4 4 4 8 8 21 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 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 7 8 11 8 11 11 9 10 12 10 12 12 3 6 13 6 13 13 4 5 14 5 14 14 9 15 16 15 16 16 10 17 18 17 18 18 7 19 20 19 20 20 8 21 22 21 22 22 106.7818 110.5315 110.2273 109.1509 110.0891 110.0037 110.5315 106.7818 110.2273 109.1509 110.0037 110.0891 110.4564 110.3532 103.3747 109.862 109.8902 112.7517 110.4565 110.3532 103.3747 109.862 109.8901 112.7516 109.8084 109.5259 110.483 110.4749 110.5471 105.9377 110.0581 110.2976 109.7168 110.5195 110.4258 105.7428 110.058 110.2977 109.7168 110.5196 110.4258 105.7428 109.8083 109.5259 110.483 110.4748 110.5471 105.9377 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D74 D75 D76 D77 D78 D79 D80 D81 7 7 7 8 8 8 11 11 11 5 5 5 8 8 8 11 11 11 5 5 5 7 7 7 11 11 11 9 9 9 10 10 10 12 12 12 6 6 6 10 10 10 12 12 12 6 6 6 9 9 9 12 12 12 1 1 1 3 3 3 13 13 13 3 3 3 15 15 15 16 16 16 3 3 3 17 17 17 18 18 18 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 1 6 13 1 6 13 1 6 13 9 15 16 9 15 16 9 15 16 10 17 18 10 17 18 10 17 18 2 5 14 2 5 14 2 5 14 7 19 20 7 19 20 7 19 20 8 21 22 8 21 22 8 21 22 2 4 14 2 4 14 2 4 14 4 19 20 4 19 20 4 19 20 4 21 22 4 21 22 4 21 22 -170.8475 67.1846 -57.425 70.5432 -51.4247 -176.0343 -51.2792 -173.2471 62.1432 -58.1684 -179.6493 64.0247 61.3376 -60.1433 -176.4694 -177.8259 60.6932 -55.6329 59.9834 -62.2189 -178.3134 -57.1738 -179.3761 64.5294 -178.0625 59.7352 -56.3593 70.5434 -51.4247 -176.0342 -170.8473 67.1846 -57.4249 -51.2791 -173.2471 62.1434 59.9834 -62.219 -178.3135 -57.1738 -179.3762 64.5293 -178.0625 59.7351 -56.3594 -58.1684 -179.6492 64.0247 61.3376 -60.1432 -176.4694 -177.8259 60.6933 -55.6329 104.6286 -133.3419 -10.4025 -133.342 -11.3125 111.6268 -10.4026 111.627 -125.4337 -3.4749 118.5961 -124.7552 117.4355 -120.4935 -3.8447 -125.6298 -3.5589 113.0899 -3.4749 117.4355 -125.6298 118.596 -120.4936 -3.5589 -124.7552 -3.8448 113.0899 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 132 132 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3403 NPrTT= 16147 LenC2= 3387 LenP2D= 12528. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 126 RedAO= T EigKep= 1.36D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00032 0.00512 0.00566 0.01852 0.01932 0.02270 0.03039 0.03102 0.03321 0.03860 0.04097 0.04499 0.04647 0.04709 0.04774 0.04968 0.04988 0.05304 0.05462 0.07028 0.07106 0.07726 0.07785 0.07820 0.07904 0.08146 0.08298 0.08313 0.08707 0.08803 0.09464 0.11347 0.11362 0.12647 0.12866 0.14523 0.16079 0.18298 0.18944 0.24600 0.24931 0.25892 0.26506 0.26652 0.28155 0.28228 0.28871 0.30002 0.32023 0.32129 0.32298 0.32471 0.33017 0.33024 0.33157 0.33168 0.33171 0.33198 0.33252 0.33908 RFO step: Lambda=-3.38951578D-09. 1 2 0.00031926 0.00000005 0.00000147 0.00000147 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 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 D74 D75 D76 D77 D78 D79 D80 D81 3.89369 3.89369 2.91859 2.94970 2.92604 2.08701 2.91859 2.92604 2.94970 2.08701 2.92481 2.07852 2.07852 2.95691 2.08925 2.09044 2.95691 2.08635 2.08913 2.08635 2.08913 2.08925 2.09044 1.85213 1.94304 1.90625 1.90753 1.92007 1.93318 1.94304 1.85213 1.90625 1.90753 1.93318 1.92007 1.93961 1.92582 1.77394 1.92241 1.93636 1.96167 1.93961 1.92582 1.77394 1.92241 1.93636 1.96167 1.91830 1.88973 1.91989 1.93890 1.93207 1.86384 1.91480 1.91290 1.89542 1.93598 1.93591 1.86785 1.91480 1.91290 1.89542 1.93598 1.93591 1.86785 1.91830 1.88973 1.91989 1.93890 1.93207 1.86384 -3.00353 1.13991 -1.04345 1.20586 -0.93388 -3.11724 -0.93436 -3.07411 1.02572 -1.08012 3.08232 1.05154 1.01692 -1.10383 -3.13461 -3.14014 1.02230 -1.00848 0.98210 -1.14760 3.10062 -1.05822 3.09526 1.06030 3.10676 0.97705 -1.05791 1.20586 -0.93388 -3.11724 -3.00353 1.13991 -1.04345 -0.93436 -3.07411 1.02572 0.98210 -1.14760 3.10062 -1.05822 3.09526 1.06030 3.10676 0.97705 -1.05791 -1.08012 3.08232 1.05154 1.01692 -1.10383 -3.13461 -3.14014 1.02230 -1.00848 1.84992 -2.28543 -0.11661 -2.28543 -0.13759 2.03123 -0.11661 2.03123 -2.08314 0.04050 2.15637 -2.05350 2.13157 -2.03574 0.03757 -2.08391 0.03196 2.10527 0.04050 2.13157 -2.08391 2.15637 -2.03574 0.03196 -2.05350 0.03757 2.10528 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00004 0.00000 -0.00001 0.00004 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00002 0.00002 0.00001 0.00000 -0.00002 0.00000 -0.00002 0.00002 0.00000 0.00001 0.00002 -0.00001 0.00003 -0.00003 -0.00001 -0.00001 0.00002 -0.00001 0.00003 -0.00003 -0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00002 -0.00003 0.00002 0.00001 -0.00001 0.00004 -0.00002 -0.00003 0.00002 0.00001 -0.00001 0.00004 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00024 0.00025 0.00029 0.00022 0.00023 0.00027 0.00025 0.00026 0.00029 0.00031 0.00032 0.00030 0.00030 0.00032 0.00030 0.00032 0.00034 0.00032 0.00032 0.00034 0.00030 0.00031 0.00033 0.00029 0.00028 0.00031 0.00027 0.00022 0.00023 0.00027 0.00024 0.00025 0.00029 0.00025 0.00026 0.00029 0.00032 0.00034 0.00030 0.00031 0.00033 0.00029 0.00028 0.00031 0.00027 0.00031 0.00032 0.00030 0.00030 0.00032 0.00030 0.00032 0.00034 0.00032 -0.00046 -0.00045 -0.00049 -0.00045 -0.00044 -0.00048 -0.00049 -0.00048 -0.00052 -0.00050 -0.00055 -0.00051 -0.00052 -0.00057 -0.00053 -0.00051 -0.00055 -0.00051 -0.00050 -0.00052 -0.00051 -0.00055 -0.00057 -0.00055 -0.00051 -0.00053 -0.00051 0.00000 0.00000 -0.00004 0.00001 -0.00001 0.00002 -0.00004 -0.00001 0.00001 0.00002 0.00004 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00005 -0.00005 -0.00002 0.00000 0.00001 0.00000 0.00005 -0.00002 -0.00005 0.00005 0.00001 0.00002 -0.00002 -0.00004 -0.00002 0.00005 0.00001 0.00002 -0.00002 -0.00004 -0.00002 -0.00002 0.00004 0.00002 -0.00003 -0.00001 0.00000 -0.00002 0.00005 0.00003 -0.00003 -0.00004 0.00002 -0.00002 0.00005 0.00003 -0.00003 -0.00004 0.00002 -0.00002 0.00004 0.00002 -0.00003 -0.00001 0.00000 0.00003 -0.00001 0.00006 -0.00004 -0.00008 -0.00001 -0.00002 -0.00006 0.00001 -0.00005 -0.00003 -0.00007 -0.00002 0.00000 -0.00003 -0.00004 -0.00002 -0.00006 0.00001 0.00003 -0.00003 -0.00003 -0.00001 -0.00008 0.00001 0.00003 -0.00004 -0.00004 -0.00008 -0.00001 0.00003 -0.00001 0.00006 -0.00002 -0.00006 0.00001 0.00001 0.00003 -0.00003 -0.00003 -0.00001 -0.00008 0.00001 0.00003 -0.00004 -0.00005 -0.00003 -0.00007 -0.00002 0.00000 -0.00003 -0.00004 -0.00002 -0.00006 -0.00006 0.00000 -0.00008 0.00000 0.00007 -0.00002 -0.00008 -0.00002 -0.00010 0.00004 0.00007 0.00005 0.00006 0.00009 0.00007 0.00004 0.00006 0.00004 0.00004 0.00006 0.00004 0.00007 0.00009 0.00006 0.00005 0.00007 0.00004 -0.00007 -0.00007 -0.00003 0.00000 -0.00001 0.00002 -0.00003 -0.00001 0.00000 0.00002 0.00007 0.00001 0.00001 0.00005 0.00000 0.00000 0.00005 0.00000 -0.00002 0.00000 -0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00007 -0.00004 -0.00002 -0.00001 0.00001 -0.00001 0.00007 -0.00002 -0.00004 0.00007 0.00001 0.00005 -0.00004 -0.00005 -0.00003 0.00007 0.00001 0.00005 -0.00004 -0.00005 -0.00003 0.00000 0.00003 0.00002 -0.00004 -0.00003 0.00002 -0.00003 0.00001 0.00005 -0.00002 -0.00006 0.00006 -0.00003 0.00001 0.00005 -0.00002 -0.00006 0.00006 0.00000 0.00003 0.00002 -0.00004 -0.00003 0.00002 0.00027 0.00024 0.00035 0.00018 0.00016 0.00026 0.00022 0.00019 0.00030 0.00025 0.00029 0.00023 0.00028 0.00032 0.00026 0.00028 0.00032 0.00026 0.00033 0.00037 0.00027 0.00028 0.00032 0.00022 0.00029 0.00033 0.00023 0.00018 0.00016 0.00026 0.00027 0.00024 0.00035 0.00022 0.00019 0.00030 0.00033 0.00037 0.00027 0.00028 0.00032 0.00022 0.00029 0.00033 0.00023 0.00025 0.00029 0.00023 0.00028 0.00032 0.00026 0.00028 0.00032 0.00026 -0.00051 -0.00045 -0.00056 -0.00045 -0.00038 -0.00049 -0.00056 -0.00049 -0.00061 -0.00046 -0.00048 -0.00046 -0.00046 -0.00048 -0.00046 -0.00047 -0.00049 -0.00047 -0.00046 -0.00046 -0.00047 -0.00048 -0.00048 -0.00049 -0.00046 -0.00046 -0.00047 3.89362 3.89362 2.91857 2.94970 2.92602 2.08703 2.91856 2.92602 2.94970 2.08703 2.92488 2.07853 2.07853 2.95696 2.08925 2.09044 2.95696 2.08635 2.08911 2.08635 2.08911 2.08925 2.09044 1.85214 1.94303 1.90624 1.90760 1.92003 1.93316 1.94303 1.85214 1.90624 1.90760 1.93316 1.92003 1.93968 1.92582 1.77399 1.92237 1.93631 1.96164 1.93968 1.92582 1.77399 1.92237 1.93631 1.96164 1.91830 1.88975 1.91992 1.93886 1.93204 1.86387 1.91477 1.91292 1.89547 1.93596 1.93585 1.86791 1.91477 1.91292 1.89547 1.93596 1.93585 1.86791 1.91830 1.88975 1.91992 1.93886 1.93204 1.86387 -3.00326 1.14015 -1.04310 1.20605 -0.93373 -3.11698 -0.93414 -3.07391 1.02602 -1.07986 3.08261 1.05177 1.01720 -1.10351 -3.13435 -3.13986 1.02262 -1.00822 0.98243 -1.14723 3.10089 -1.05794 3.09557 1.06051 3.10705 0.97738 -1.05768 1.20605 -0.93373 -3.11698 -3.00326 1.14015 -1.04310 -0.93414 -3.07391 1.02602 0.98243 -1.14723 3.10089 -1.05794 3.09558 1.06051 3.10705 0.97738 -1.05768 -1.07986 3.08261 1.05177 1.01720 -1.10351 -3.13435 -3.13986 1.02261 -1.00822 1.84941 -2.28587 -0.11717 -2.28587 -0.13797 2.03073 -0.11717 2.03073 -2.08375 0.04004 2.15589 -2.05396 2.13112 -2.03622 0.03711 -2.08438 0.03147 2.10480 0.04004 2.13112 -2.08438 2.15589 -2.03622 0.03147 -2.05396 0.03712 2.10480 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000003 0.001252 0.000319 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.842159e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 2 3 3 3 3 4 4 4 4 5 5 6 7 7 7 8 8 8 9 9 10 10 5 6 5 7 8 11 6 9 10 12 6 13 14 9 15 16 10 17 18 19 20 21 22 2.0605 2.0605 1.5445 1.5609 1.5484 1.1044 1.5445 1.5484 1.5609 1.1044 1.5477 1.0999 1.0999 1.5647 1.1056 1.1062 1.5647 1.104 1.1055 1.104 1.1055 1.1056 1.1062 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 5 7 7 8 6 6 6 9 9 10 1 1 1 3 3 6 2 2 2 4 4 5 3 3 3 9 9 15 3 3 3 10 10 17 4 4 4 7 7 19 4 4 4 8 8 21 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 7 7 7 8 8 8 11 11 11 5 5 5 8 8 8 11 11 11 5 5 5 7 7 7 11 11 11 9 9 9 10 10 10 12 12 12 6 6 6 10 10 10 12 12 12 6 6 6 9 9 9 12 12 12 1 1 1 3 3 3 13 13 13 3 3 3 15 15 15 16 16 16 3 3 3 17 17 17 18 18 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 1 6 13 1 6 13 1 6 13 9 15 16 9 15 16 9 15 16 10 17 18 10 17 18 10 17 18 2 5 14 2 5 14 2 5 14 7 19 20 7 19 20 7 19 20 8 21 22 8 21 22 8 21 22 2 4 14 2 4 14 2 4 14 4 19 20 4 19 20 4 19 20 4 21 22 4 21 22 4 21 -172.0898 65.3118 -59.7851 69.0909 -53.5076 -178.6045 -53.535 -176.1334 58.7697 -61.8862 176.6038 60.2487 58.2652 -63.2449 -179.6 -179.9166 58.5733 -57.7818 56.2703 -65.7529 177.6525 -60.6317 177.3451 60.7504 178.0041 55.9808 -60.6138 69.0908 -53.5076 -178.6045 -172.0898 65.3118 -59.7851 -53.535 -176.1334 58.7697 56.2704 -65.7528 177.6525 -60.6316 177.3451 60.7505 178.0041 55.9809 -60.6138 -61.8862 176.6037 60.2486 58.2651 -63.2449 -179.6001 -179.9167 58.5732 -57.7819 105.9927 -130.9454 -6.6811 -130.9454 -7.8834 116.3809 -6.6811 116.3808 -119.3549 2.3203 123.5509 -117.6571 122.1302 -116.6393 2.1528 -119.3992 1.8313 120.6234 2.3204 122.1302 -119.3991 123.5509 -116.6392 1.8314 -117.657 2.1528 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 255.89359999999988 AuxInfo=1/0/N:7,9,8,10,3,4,5,6,1,2/E:(1,2,3,4)(5,6)(7,8)(9,10)/rA:22BrBrCCCCCCCCHHHHHHHHHHHH/rB:;;;s1s3;s2s4s5;s3;s3;s4s7;s4s8;s3;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.147461 0.000000 2.913087 4.104864 0.000000 4.104863 2.913088 2.595962 0.000000 1.988697 2.901035 1.544211 2.516803 0.000000 2.901034 1.988697 2.516803 1.544211 1.530819 0.000000 4.281690 4.094995 1.547505 2.526949 2.481792 2.986547 0.000000 3.390622 4.806422 1.542845 2.526906 2.536954 2.890415 2.518264 0.000000 4.806422 3.390626 2.526906 1.542846 2.890416 2.536955 1.540896 2.972173 0.000000 4.094991 4.281690 2.526949 1.547505 2.986548 2.481792 2.930745 1.540896 2.518265 0.000000 3.002260 4.954851 1.112875 3.708835 2.193494 3.485314 2.194615 2.189420 3.497748 3.496652 0.000000 4.954850 3.002261 3.708835 1.112875 3.485315 2.193494 3.496652 3.497749 2.189421 2.194615 4.821706 0.000000 2.494471 2.793621 2.190367 3.232423 1.114489 2.214747 2.690588 3.504391 3.218053 3.971729 2.548255 4.121617 0.000000 2.793617 2.494470 3.232421 2.190367 2.214746 1.114489 3.971727 3.218049 3.504392 2.690585 4.121614 2.548256 3.010508 0.000000 5.082992 5.162419 2.181334 3.253962 3.454108 3.970256 1.104800 2.750977 2.187674 3.287624 2.529165 4.150100 3.714732 4.878669 0.000000 4.538379 4.110061 2.193318 3.310022 2.753164 3.451709 1.104422 3.486945 2.188308 3.960448 2.511347 4.209286 2.491488 4.514829 1.763640 0.000000 2.932048 5.218901 2.188103 3.264042 2.803692 3.250315 3.488779 1.106094 3.969766 2.189214 2.529743 4.159193 3.834446 3.252195 3.769868 4.346337 0.000000 4.327063 5.773891 2.179622 3.304027 3.495233 3.921786 2.789783 1.104701 3.414157 2.186976 2.498559 4.206818 4.344022 4.300843 2.564098 3.778686 1.762629 0.000000 5.218904 2.932055 3.264042 2.188104 3.250317 2.803694 2.189214 3.969765 1.106093 3.488780 4.159194 2.529743 3.252200 3.834448 2.931215 2.317130 4.901424 4.479742 0.000000 5.773890 4.327067 3.304027 2.179623 3.921787 3.495234 2.186975 3.414157 1.104701 2.789784 4.206817 2.498560 4.300846 4.344022 2.313928 2.887180 4.479742 3.570295 1.762628 0.000000 5.162416 5.082993 3.253961 2.181335 3.970257 3.454108 3.287623 2.187674 2.750978 1.104801 4.150099 2.529166 4.878670 3.714730 3.330142 4.369858 2.931215 2.313928 3.769867 2.564098 0.000000 4.110057 4.538378 3.310022 2.193319 3.451709 2.753164 3.960448 2.188309 3.486946 1.104422 4.209286 2.511347 4.514830 2.491485 4.369858 4.942600 2.317130 2.887181 4.346337 3.778687 1.763640 0.000000 0.7828796 0.5675243 0.3831769 -9.90415 -9.89956 -9.89955 -0.82049 -0.74989 -0.74785 -0.69263 -0.68165 -0.65853 -0.55945 -0.55678 -0.55012 -0.47057 -0.46020 -0.44442 -0.42655 -0.38040 -0.37469 -0.35758 -0.35653 -0.34970 -0.34746 -0.34495 -0.33574 -0.29456 -0.27575 -0.27530 -0.26678 -0.24703 -0.24604 -0.24000 -0.23637 -0.05597 -0.03933 0.01973 0.03477 0.03916 0.05426 0.06310 0.06944 0.08552 0.10290 0.11026 0.11057 0.11712 0.11916 0.12736 0.13510 0.15305 0.15706 0.16522 0.17692 0.17762 0.18501 0.19779 0.21956 0.22723 0.22888 0.26392 0.27436 0.27668 0.28746 0.29462 0.30347 0.31445 0.32376 0.34064 0.34326 0.35338 0.37711 0.39885 0.39899 0.41153 0.42947 0.43808 0.44261 0.45307 0.45592 0.46348 0.47018 0.47758 0.48105 0.48991 0.50220 0.53098 0.54959 0.55052 0.56507 0.58235 0.71548 0.74780 0.84528 0.90103 0.94423 0.98705 1.00085 1.00425 1.03267 1.04892 1.05651 1.08438 1.08846 1.13084 1.17485 1.17796 1.21248 1.24566 1.27177 1.35190 1.43875 1.62842 7.14578 7.15750 22.39931 22.57020 22.58421 22.61382 22.62956 22.64815 22.67495 22.71422 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 O|O|O|O|O|O|O|O|O|O|O|O|O|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 -9.96623 -9.96614 -9.92187 -9.92185 -9.90416 -9.90415 -9.89956 -9.89955 -0.82049 -0.74989 -0.74785 -0.69263 -0.68165 -0.65853 -0.55945 -0.55678 -0.55012 -0.47057 -0.46020 -0.44442 -0.42655 -0.38040 -0.37469 -0.35758 -0.35653 -0.34970 -0.34746 -0.34495 -0.33574 -0.29456 -0.27575 -0.27530 -0.26678 -0.24703 -0.24604 -0.24000 -0.23637 -0.05597 -0.03933 0.01973 0.03477 0.03916 0.05426 0.06310 0.06944 0.08552 0.10290 0.11026 0.11057 0.11712 0.11916 0.12736 0.13510 0.15305 0.15706 0.16522 0.17692 0.17762 0.18501 0.19779 0.21956 0.22723 0.22888 0.26392 0.27436 0.27668 0.28746 0.29462 0.30347 0.31445 0.32376 0.34064 0.34326 0.35338 0.37711 0.39885 0.39899 0.41153 0.42947 0.43808 0.44261 0.45307 0.45592 0.46348 0.47018 0.47758 0.48105 0.48991 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0.32258 0.40693 0.35072 -0.31360 0.33053 -0.89129 -0.01988 0.60278 0.28740 -0.06552 -1.03466 0.08306 1.05387 0.36550 0.24100 0.02456 -0.07440 0.06498 -0.67833 0.48058 0.18055 0.09040 -0.22204 0.59312 0.02106 -1.47548 0.64725 0.50334 -0.77107 0.39283 0.12175 -0.06443 0.11311 0.46239 0.09969 -0.06834 0.30817 0.09866 1.33349 0.58113 2.76435 -0.81603 0.05210 0.07388 0.04322 -1.99064 -1.13695 0.88758 -1.03390 -0.39772 0.88722 1.11896 -0.07555 -0.40767 1.07958 -0.64346 -0.01812 0.50065 -0.98979 -1.77972 2.56654 -1.94801 0.22585 -0.78050 0.14834 0.43149 -0.49161 -0.06381 0.10657 0.03704 0.01552 0.08630 -0.09631 0.05849 -0.04074 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 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 21 H 1S 2S 22 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|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|21 H 1S|2S|22 H 1S|2S 1.21256 0.76396 1.22522 1.12532 1.30919 0.42659 0.33873 0.49968 0.02968 0.02417 0.03249 1.21256 0.76396 1.22521 1.12533 1.30919 0.42658 0.33874 0.49969 0.02968 0.02417 0.03249 1.17434 0.81406 0.72456 0.57170 0.82708 0.89872 0.88467 -0.01749 0.16160 0.04192 1.17434 0.81406 0.72456 0.57170 0.82708 0.89872 0.88467 -0.01749 0.16159 0.04192 1.17454 0.81392 0.72465 0.76210 0.85683 0.78062 0.90073 0.12174 0.08841 0.30098 1.17454 0.81392 0.72465 0.76210 0.85682 0.78062 0.90073 0.12174 0.08841 0.30098 1.17428 0.81421 0.72293 0.62405 0.90972 0.85715 0.89795 0.23331 0.07671 0.17363 1.17426 0.81423 0.72117 0.62234 0.91509 0.88945 0.86542 0.18811 0.16256 0.09116 1.17426 0.81423 0.72117 0.62234 0.91509 0.88945 0.86542 0.18811 0.16256 0.09116 1.17428 0.81421 0.72293 0.62405 0.90972 0.85715 0.89795 0.23331 0.07672 0.17363 0.51249 0.23451 0.51249 0.23451 0.50530 0.15733 0.50530 0.15733 0.51554 0.25727 0.51660 0.24933 0.51372 0.23535 0.51616 0.26539 0.51372 0.23535 0.51616 0.26539 0.51554 0.25727 0.51660 0.24933 -3.5507 0.0000 0.0000 3.5507 -84.7601 -85.0789 -76.7548 0.0000 0.0000 0.1645 -2.5622 -2.8810 5.4431 0.0000 0.0000 0.1645 -125.7033 0.0024 -0.0026 -44.0817 0.0007 -0.0011 -33.0462 0.0006 -0.0009 -3.5284 -1273.2901 -1189.2095 -415.8005 0.0009 -0.0023 0.0005 16.0227 -0.0016 28.2159 -406.8115 -279.8093 -266.6635 -0.0681 -0.0005 0.0000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 255.89359999999988 AuxInfo=1/0/N:7,9,8,10,3,4,5,6,1,2/E:(1,2,3,4)(5,6)(7,8)(9,10)/rA:22BrBrCCCCCCCCHHHHHHHHHHHH/rB:;;;s1s3;s2s4s5;s3;s3;s4s7;s4s8;s3;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.289907 0.000000 2.987513 4.162152 0.000000 4.162152 2.987513 2.619208 0.000000 2.060450 2.976250 1.544451 2.535238 0.000000 2.976250 2.060450 2.535238 1.544451 1.547743 0.000000 4.365002 4.088025 1.560912 2.545614 2.482018 2.973949 0.000000 3.452582 4.915641 1.548392 2.558979 2.553899 2.944842 2.535956 0.000000 4.915641 3.452581 2.558979 1.548393 2.944841 2.553898 1.564731 2.970929 0.000000 4.088025 4.365002 2.545613 1.560912 2.973948 2.482018 2.988214 1.564731 2.535957 0.000000 3.070128 4.981793 1.104400 3.723383 2.174406 3.490194 2.199094 2.197646 3.521946 3.516536 0.000000 4.981793 3.070129 3.723383 1.104400 3.490194 2.174406 3.516536 3.521947 2.197646 2.199094 4.827464 0.000000 2.523823 2.839474 2.193093 3.269650 1.099907 2.214157 2.715725 3.514534 3.324888 3.973037 2.515441 4.150269 0.000000 2.839475 2.523823 3.269651 2.193093 2.214157 1.099907 3.973038 3.324890 3.514534 2.715726 4.150269 2.515441 2.962203 0.000000 5.150809 5.168189 2.177375 3.310950 3.445589 3.980600 1.105583 2.776491 2.217142 3.400859 2.503295 4.220394 3.714880 4.916867 0.000000 4.596046 3.998122 2.200317 3.288893 2.712774 3.375596 1.106215 3.501628 2.212632 3.990744 2.525227 4.185896 2.478047 4.439178 1.775559 0.000000 2.998479 5.391757 2.182527 3.330658 2.841726 3.360851 3.498612 1.104048 3.990229 2.213864 2.506744 4.221319 3.843582 3.440836 3.766501 4.349449 0.000000 4.416790 5.832788 2.170635 3.291269 3.499283 3.944771 2.756887 1.105520 3.334040 2.214917 2.521510 4.191026 4.339665 4.395481 2.536843 3.766101 1.776404 0.000000 5.391755 2.998477 3.330657 2.182527 3.360849 2.841726 2.213864 3.990229 1.104048 3.498612 4.221319 2.506745 3.440834 3.843581 2.938736 2.350257 4.955990 4.411525 0.000000 5.832788 4.416789 3.291270 2.170635 3.944771 3.499282 2.214917 3.334041 1.105520 2.756888 4.191027 2.521510 4.395480 4.339665 2.357623 2.958136 4.411525 3.395442 1.776404 0.000000 5.168189 5.150809 3.310950 2.177375 3.980600 3.445588 3.400860 2.217142 2.776492 1.105583 4.220394 2.503294 4.916867 3.714880 3.528673 4.469297 2.938735 2.357623 3.766502 2.536844 0.000000 3.998121 4.596046 3.288892 2.200317 3.375595 2.712773 3.990744 2.212632 3.501628 1.106215 4.185895 2.525227 4.439177 2.478047 4.469297 4.929510 2.350257 2.958136 4.349449 3.766102 1.775559 0.000000 0.7698377 0.5369975 0.3669838 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= 126 126 126 126 126 MxSgAt= 22 MxSgA2= 22. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F 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= 3403 NPrTT= 16147 LenC2= 3387 LenP2D= 12504. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 126 RedAO= T EigKep= 1.29D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 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= 126 126 126 126 126 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -338.183183291073 -338.197949514573 -0.014766223500 -338.366688820276 -0.168739305703 -338.368569777964 -0.001880957688 -338.372160975207 -0.003591197243 -338.372215660241 -0.000054685034 -338.372223549661 -0.000007889420 -338.372223777361 -0.000000227700 -338.372223788626 -0.000000011265 -338.372223789068 -0.000000000442 -338.372223789090 -0.000000000023 -338.372223789088 0.000000000002 -338.372223789 12 3.190216243319e+02 -1.819334846439e+03 6.392250602047e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=33103863. IVT= 67734 IEndB= 67734 NGot= 939524096 MDV= 907444362 LenX= 907444362 LenY= 907428045 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= 8001 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -1.39694443e+00 1.94870544e-05 -3.68451169e-06 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 35 35 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.012227049 -0.013642426 0.004652093 0.012227330 0.013642121 -0.004652153 -0.003206278 -0.008751876 -0.003588470 -0.003206358 0.008752012 0.003588081 -0.004364040 0.000368009 -0.016391100 -0.004363953 -0.000367901 0.016391470 -0.003017559 -0.004170555 -0.008396559 -0.002261997 -0.011935006 0.000148737 -0.002261467 0.011934677 -0.000147985 -0.003017907 0.004170652 0.008395918 0.002085858 0.004615802 0.002526323 0.002085774 -0.004615891 -0.002526351 -0.003580531 -0.000843229 0.007808766 -0.003580486 0.000843439 -0.007808902 -0.000100453 -0.002685535 0.000497606 0.001472237 -0.000882009 -0.001135114 0.000963125 0.000131899 -0.002150013 -0.000217821 -0.000147203 -0.002498105 0.000963461 -0.000131661 0.002149783 -0.000218136 0.000147292 0.002498241 -0.000100146 0.002685493 -0.000497562 0.001472297 0.000881896 0.001135296 0.016391470 0.005824633 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -338.376478155460 -338.376500218716 -0.000022063256 -338.376500245591 -0.000000026875 -338.376500252831 -0.000000007239 -338.376500255989 -0.000000003158 -338.376500256223 -0.000000000235 -338.376500256221 0.000000000003 -338.376500256224 -0.000000000003 -338.376500256 8 3.187915291895e+02 -1.809232218965e+03 6.342893027988e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=33103863. IVT= 67734 IEndB= 67734 NGot= 939524096 MDV= 907444362 LenX= 907444362 LenY= 907428045 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= 8001 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 O O O O O O O O O O O O O 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 -9.970955 -9.970877 -9.925372 -9.925350 -9.909681 -9.909674 -9.904139 -9.904130 -0.813454 -0.740884 -0.738275 -0.694044 -0.679787 -0.660869 -0.562660 -0.560340 -0.549826 -0.471159 -0.462520 -0.443791 -0.422561 -0.377453 -0.375488 -0.358156 -0.353709 -0.352947 -0.346309 -0.343383 -0.334831 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57.408544 57.378951 57.388249 57.386374 57.374190 3.187915291895D+02 PT936.900S 2018-04-13T01:34:05.000+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 Br Br C C C C C C C C H H H H H H H H H H H H 0.012400 0.012400 -0.081154 -0.081154 -0.524522 -0.524521 -0.483946 -0.443781 -0.443781 -0.483946 0.253001 0.253001 0.337363 0.337363 0.227192 0.234071 0.250924 0.218452 0.250924 0.218452 0.227192 0.234071 0.00000 -9.90967 -9.90414 -9.90413 -0.81345 -0.74088 -0.73828 -0.69404 -0.67979 -0.66087 -0.56266 -0.56034 -0.54983 -0.47116 -0.46252 -0.44379 -0.42256 -0.37745 -0.37549 -0.35816 -0.35371 -0.35295 -0.34631 -0.34338 -0.33483 -0.29600 -0.27815 -0.27780 -0.26851 -0.24647 -0.24573 -0.24074 -0.23768 -0.07485 -0.05048 0.02196 0.03546 0.03896 0.05388 0.06204 0.06476 0.08156 0.09975 0.10359 0.10936 0.11547 0.11968 0.12433 0.13171 0.14912 0.15802 0.16626 0.17460 0.18037 0.18360 0.19655 0.21639 0.22244 0.22289 0.26040 0.27528 0.27796 0.28489 0.29351 0.29580 0.31196 0.31957 0.33517 0.34086 0.35268 0.37314 0.39123 0.39960 0.40713 0.42104 0.42363 0.43678 0.44416 0.45143 0.46119 0.46854 0.47438 0.47988 0.48922 0.49226 0.52687 0.55044 0.55103 0.55967 0.57374 0.71693 0.73436 0.86006 0.89771 0.94648 0.99061 0.99829 1.00431 1.02663 1.04435 1.04628 1.08166 1.09431 1.13444 1.16543 1.17038 1.20880 1.25466 1.26132 1.33736 1.43400 1.61200 6.77183 6.95738 22.39830 22.57175 22.57600 22.61205 22.62335 22.63604 22.66334 22.70311 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 O|O|O|O|O|O|O|O|O|O|O|O|O|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 -9.97096 -9.97088 -9.92537 -9.92535 -9.90968 -9.90967 -9.90414 -9.90413 -0.81345 -0.74088 -0.73828 -0.69404 -0.67979 -0.66087 -0.56266 -0.56034 -0.54983 -0.47116 -0.46252 -0.44379 -0.42256 -0.37745 -0.37549 -0.35816 -0.35371 -0.35295 -0.34631 -0.34338 -0.33483 -0.29600 -0.27815 -0.27780 -0.26851 -0.24647 -0.24573 -0.24074 -0.23768 -0.07485 -0.05048 0.02196 0.03546 0.03896 0.05388 0.06204 0.06476 0.08156 0.09975 0.10359 0.10936 0.11547 0.11968 0.12433 0.13171 0.14912 0.15802 0.16626 0.17460 0.18037 0.18360 0.19655 0.21639 0.22244 0.22289 0.26040 0.27528 0.27796 0.28489 0.29351 0.29580 0.31196 0.31957 0.33517 0.34086 0.35268 0.37314 0.39123 0.39960 0.40713 0.42104 0.42363 0.43678 0.44416 0.45143 0.46119 0.46854 0.47438 0.47988 0.48922 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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 H 1S 2S 12 H 1S 2S 13 H 1S 2S 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 21 H 1S 2S 22 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|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|21 H 1S|2S|22 H 1S|2S 1.21385 0.76276 1.22328 1.12815 1.29709 0.44506 0.36140 0.50526 0.03017 0.02418 0.03326 1.21385 0.76276 1.22327 1.12816 1.29709 0.44505 0.36141 0.50526 0.03017 0.02418 0.03326 1.17435 0.81407 0.72541 0.57918 0.82490 0.89856 0.88416 -0.01068 0.15295 0.05015 1.17435 0.81407 0.72541 0.57918 0.82490 0.89856 0.88416 -0.01068 0.15295 0.05015 1.17461 0.81390 0.73025 0.75520 0.85486 0.76185 0.89185 0.12075 0.09454 0.28613 1.17461 0.81390 0.73025 0.75520 0.85485 0.76185 0.89185 0.12075 0.09454 0.28614 1.17431 0.81422 0.72281 0.63518 0.90852 0.84936 0.89139 0.22897 0.08091 0.17514 1.17428 0.81424 0.72163 0.63106 0.91168 0.88702 0.86054 0.17200 0.16768 0.08722 1.17428 0.81424 0.72163 0.63106 0.91168 0.88702 0.86054 0.17200 0.16768 0.08722 1.17431 0.81422 0.72281 0.63518 0.90852 0.84936 0.89139 0.22896 0.08091 0.17514 0.51548 0.23086 0.51548 0.23086 0.51032 0.15864 0.51032 0.15864 0.51461 0.26125 0.51550 0.24784 0.51386 0.23794 0.51555 0.26854 0.51386 0.23794 0.51555 0.26854 0.51461 0.26125 0.51550 0.24784 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 Br Br C C C C C C C C H H H H H H H H H H H H -0.024453 -0.024453 -0.093054 -0.093054 -0.483942 -0.483942 -0.480811 -0.427348 -0.427348 -0.480811 0.253655 0.253655 0.331040 0.331040 0.224140 0.236659 0.248204 0.215908 0.248204 0.215908 0.224140 0.236659 0.00000 -1.50122351e+00 2.03821130e-05 -2.32110296e-06 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.8157 0.0001 0.0000 3.8157 -85.1893 -85.8003 -76.7453 0.0000 0.0000 0.9033 -2.6110 -3.2220 5.8330 0.0000 0.0000 0.9033 -128.2336 0.0024 -0.0025 -46.3804 0.0007 -0.0010 -33.4063 0.0006 -0.0008 -3.1800 -1296.8766 -1247.8571 -428.8017 0.0005 -0.0016 0.0005 36.8151 -0.0010 50.9069 -423.7883 -283.7740 -276.5297 8.7268 -0.0004 0.0000 0 -338.3765003 2.727E-9 1.677E-5 -1.9412299,-2.3954769,4.3367068,-0.0000018,-0.0000291,0.671603 C01 [X(C8H12Br2)] -1.5012235 0.0000204 -0.0000023 @ 0.000002265 0.000006137 0.000026793 0.000002258 -0.000006126 -0.000026776 0.000007258 0.000013380 0.000031002 0.000007244 -0.000013382 -0.000031001 -0.000008504 -0.000032740 -0.000001093 -0.000008501 0.000032748 0.000001100 0.000000940 -0.000036105 -0.000017331 -0.000001455 -0.000019523 0.000001771 -0.000001457 0.000019519 -0.000001775 0.000000933 0.000036102 0.000017324 -0.000001892 -0.000020753 0.000020067 -0.000001909 0.000020752 -0.000020066 -0.000002814 -0.000015850 0.000003327 -0.000002824 0.000015857 -0.000003316 -0.000000716 -0.000017170 0.000004990 0.000000185 -0.000027626 -0.000001904 0.000002183 0.000016927 0.000031460 0.000002594 0.000011899 0.000023890 0.000002180 -0.000016929 -0.000031461 0.000002588 -0.000011908 -0.000023902 -0.000000728 0.000017163 -0.000005000 0.000000172 0.000027625 0.000001903 255.89359999999988 AuxInfo=1/0/N:7,9,8,10,3,4,5,6,1,2/E:(1,2,3,4)(5,6)(7,8)(9,10)/rA:22BrBrCCCCCCCCHHHHHHHHHHHH/rB:;;;s1s3;s2s4s5;s3;s3;s4s7;s4s8;s3;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000289875 EM64L-G09RevD.01 13-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C8H12Br2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 255.89359999999988 0 1 AuxInfo=1/0/N:7,9,8,10,3,4,5,6,1,2/E:(1,2,3,4)(5,6)(7,8)(9,10)/rA:22BrBrCCCCCCCCHHHHHHHHHHHH/rB:;;;s1s3;s2s4s5;s3;s3;s4s7;s4s8;s3;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6498.inp" -scrdir="/scratch/" chk=000289875-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 000289875 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 79 79 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 78.9183361 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 3 3 0 0 0 0 0 0 0 0 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 (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| 0.000580 0.000191 0.081979 0.036616 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.393136e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 517.7748779854 126 278 126 37 37 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 255.89359999999988 AuxInfo=1/0/N:7,9,8,10,3,4,5,6,1,2/E:(1,2,3,4)(5,6)(7,8)(9,10)/rA:22BrBrCCCCCCCCHHHHHHHHHHHH/rB:;;;s1s3;s2s4s5;s3;s3;s4s7;s4s8;s3;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.289907 0.000000 2.987513 4.162153 0.000000 4.162152 2.987513 2.619207 0.000000 2.060450 2.976250 1.544452 2.535238 0.000000 2.976250 2.060451 2.535238 1.544452 1.547743 0.000000 4.365002 4.088025 1.560912 2.545614 2.482018 2.973949 0.000000 3.452582 4.915641 1.548392 2.558978 2.553899 2.944841 2.535956 0.000000 4.915642 3.452581 2.558979 1.548393 2.944842 2.553900 1.564731 2.970929 0.000000 4.088026 4.365002 2.545613 1.560912 2.973949 2.482018 2.988214 1.564731 2.535957 0.000000 3.070129 4.981793 1.104400 3.723383 2.174406 3.490194 2.199093 2.197646 3.521946 3.516536 0.000000 4.981793 3.070128 3.723383 1.104400 3.490193 2.174406 3.516536 3.521946 2.197646 2.199093 4.827464 0.000000 2.523823 2.839474 2.193094 3.269650 1.099907 2.214157 2.715725 3.514533 3.324889 3.973037 2.515441 4.150269 0.000000 2.839475 2.523823 3.269651 2.193093 2.214157 1.099906 3.973037 3.324890 3.514534 2.715727 4.150270 2.515440 2.962203 0.000000 5.150809 5.168188 2.177375 3.310949 3.445589 3.980600 1.105583 2.776491 2.217141 3.400858 2.503294 4.220393 3.714880 4.916867 0.000000 4.596047 3.998122 2.200318 3.288894 2.712775 3.375597 1.106215 3.501628 2.212632 3.990745 2.525226 4.185896 2.478049 4.439178 1.775559 0.000000 2.998479 5.391757 2.182527 3.330658 2.841727 3.360851 3.498612 1.104048 3.990230 2.213865 2.506745 4.221319 3.843582 3.440837 3.766502 4.349449 0.000000 4.416790 5.832788 2.170635 3.291269 3.499282 3.944771 2.756887 1.105519 3.334040 2.214917 2.521510 4.191026 4.339665 4.395481 2.536843 3.766102 1.776404 0.000000 5.391756 2.998478 3.330657 2.182527 3.360850 2.841726 2.213865 3.990229 1.104048 3.498612 4.221318 2.506745 3.440835 3.843581 2.938735 2.350257 4.955990 4.411524 0.000000 5.832788 4.416789 3.291269 2.170635 3.944771 3.499283 2.214918 3.334040 1.105519 2.756888 4.191026 2.521510 4.395480 4.339665 2.357622 2.958136 4.411525 3.395441 1.776404 0.000000 5.168189 5.150809 3.310949 2.177374 3.980600 3.445589 3.400859 2.217142 2.776492 1.105583 4.220394 2.503295 4.916867 3.714881 3.528673 4.469297 2.938736 2.357622 3.766502 2.536844 0.000000 3.998121 4.596046 3.288892 2.200317 3.375595 2.712774 3.990744 2.212632 3.501629 1.106215 4.185896 2.525227 4.439177 2.478048 4.469296 4.929511 2.350257 2.958136 4.349449 3.766102 1.775559 0.000000 C8H12Br2 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 0 255.89359999999988 AuxInfo=1/0/N:7,9,8,10,3,4,5,6,1,2/E:(1,2,3,4)(5,6)(7,8)(9,10)/rA:22BrBrCCCCCCCCHHHHHHHHHHHH/rB:;;;s1s3;s2s4s5;s3;s3;s4s7;s4s8;s3;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.7698377 0.5369975 0.3669837 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= 3403 NPrTT= 16147 LenC2= 3387 LenP2D= 12504. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 126 RedAO= T EigKep= 1.29D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 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= 126 126 126 126 126 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -338.199800903779 -338.211896118791 -0.012095215012 -338.369901168424 -0.158005049634 -338.371868176461 -0.001967008037 -338.376254333512 -0.004386157051 -338.376313547431 -0.000059213919 -338.376322969812 -0.000009422381 -338.376323162930 -0.000000193117 -338.376323175483 -0.000000012554 -338.376323176008 -0.000000000524 -338.376323176044 -0.000000000037 -338.376323176039 0.000000000005 -338.376323176 12 3.187923588446e+02 -1.809233135611e+03 6.342895756048e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=33104071. IVT= 67942 IEndB= 67942 NGot= 939524096 MDV= 907444154 LenX= 907444154 LenY= 907427837 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= 8001 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523746 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=33086537. 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= 8001 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 68 vectors produced by pass 0 Test12= 4.77D-15 1.45D-09 XBig12= 1.61D+02 4.92D+00. AX will form 68 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 4.77D-15 1.45D-09 XBig12= 2.46D+01 1.76D+00. 66 vectors produced by pass 2 Test12= 4.77D-15 1.45D-09 XBig12= 6.32D-02 4.65D-02. 66 vectors produced by pass 3 Test12= 4.77D-15 1.45D-09 XBig12= 2.18D-05 5.75D-04. 36 vectors produced by pass 4 Test12= 4.77D-15 1.45D-09 XBig12= 1.36D-09 5.50D-06. 3 vectors produced by pass 5 Test12= 4.77D-15 1.45D-09 XBig12= 6.74D-14 3.13D-08. 1 vectors produced by pass 6 Test12= 4.77D-15 1.45D-09 XBig12= 1.26D-16 1.90D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 306 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 111.51 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 129.364 -0.001 118.928 -7.276 -0.003 86.252 214.912 0.000 188.905 -21.576 0.000 140.739 (Enter /mnt/data/applications/G09/g09/l716.exe) PT832.400S 2018-04-13T01:37:44.000+02:00 -9.97093 -9.97085 -9.92536 -9.92533 -9.90967 -9.90966 -9.90413 -9.90412 -0.81343 -0.74088 -0.73828 -0.69404 -0.67978 -0.66087 -0.56266 -0.56034 -0.54982 -0.47113 -0.46251 -0.44379 -0.42254 -0.37746 -0.37549 -0.35816 -0.35371 -0.35296 -0.34631 -0.34339 -0.33482 -0.29600 -0.27815 -0.27780 -0.26851 -0.24647 -0.24572 -0.24073 -0.23768 -0.07483 -0.05046 0.02195 0.03546 0.03898 0.05386 0.06204 0.06477 0.08159 0.09976 0.10360 0.10936 0.11548 0.11969 0.12435 0.13174 0.14915 0.15803 0.16626 0.17460 0.18038 0.18360 0.19655 0.21639 0.22243 0.22289 0.26040 0.27529 0.27796 0.28491 0.29352 0.29581 0.31199 0.31957 0.33518 0.34085 0.35274 0.37326 0.39122 0.39959 0.40715 0.42103 0.42363 0.43679 0.44418 0.45144 0.46118 0.46858 0.47442 0.47995 0.48929 0.49225 0.52684 0.55044 0.55101 0.55967 0.57372 0.71716 0.73434 0.86008 0.89769 0.94651 0.99062 0.99834 1.00435 1.02662 1.04438 1.04623 1.08169 1.09431 1.13445 1.16542 1.17040 1.20880 1.25469 1.26135 1.33735 1.43401 1.61200 6.77183 6.95740 22.39833 22.57177 22.57602 22.61206 22.62337 22.63606 22.66335 22.70313 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 Br Br C C C C C C C C H H H H H H H H H H H H -0.024458 -0.024458 -0.092712 -0.092712 -0.483848 -0.483848 -0.480725 -0.427655 -0.427655 -0.480724 0.253581 0.253581 0.330941 0.330942 0.224096 0.236586 0.248217 0.215976 0.248217 0.215976 0.224097 0.236585 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 Br Br C C C C C C C C -0.024458 -0.024458 0.160869 0.160868 -0.152907 -0.152907 -0.020042 0.036538 0.036538 -0.020042 0.00000 6.64478526e-07 1.50104918e+00 4.28764328e-08 1.29363529e+02 -7.40548929e-04 1.18927693e+02 -7.27612030e+00 -2.77581162e-03 8.62515180e+01 -29.6493 -17.9947 -10.2978 0.0001 0.0004 0.0004 1.0213 108.1329 136.6118 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 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