Gaussian 09 GINC-KIMIK2099 CBGUSER 000007927 EM64L-G09RevD.01 16-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 231.8721999999999 0 1 AuxInfo=1/0/N:8,6,7,3,4,5,1,2/E:(2,3)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:12BrBrC3C3C3C3C3C3HHHH/rB:;;s1s3;s2s3;s4;s5;s6s7;s3;s6;s7;s8;/rC:;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21574.inp" -scrdir="/scratch/" chk=000007927.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000007927 1 2 3 4 5 6 7 8 9 10 11 12 79 79 12 12 12 12 12 12 1 1 1 1 78.9183361 78.9183361 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 1 2 3 3 3 4 5 6 6 7 7 8 4 5 4 5 9 6 7 8 10 8 11 12 1.89 1.89 1.3949 1.3948 1.0878 1.3948 1.3948 1.3948 1.0871 1.3949 1.087 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 4 4 5 1 1 3 2 2 3 4 4 8 5 5 8 6 6 7 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 5 9 9 3 6 6 3 7 7 8 10 10 8 11 11 7 12 12 119.9992 120.0018 119.999 120.0348 119.9645 120.0007 120.0313 119.9686 120.0001 120.0001 120.9317 119.0682 120.0007 120.9307 119.0686 119.9992 120.0042 119.9966 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 9 9 4 4 9 9 1 1 3 3 2 2 3 3 4 4 10 10 5 5 11 11 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 1 6 1 6 2 7 2 7 8 10 8 10 8 11 8 11 7 12 7 12 6 12 6 12 179.9905 -0.0095 0.0047 -179.9953 -179.9988 0.0237 -0.013 -179.9905 179.9953 0.0048 -0.0047 -179.9952 179.9988 0.0132 -0.0237 179.9907 0.0047 -179.9953 179.9953 -0.0047 0.0095 -179.9905 179.9953 -0.0047 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 64 100 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 12 12 12 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= 1485 NPrTT= 7171 LenC2= 1483 LenP2D= 5714. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 90 RedAO= T EigKep= 9.12D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Using GEDIIS/GDIIS optimizer. local minimum Step number 3 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.02156 0.02156 0.02156 0.02157 0.02157 0.02157 0.02157 0.02157 0.02157 0.13963 0.16000 0.16000 0.16000 0.16386 0.18748 0.22106 0.22813 0.23504 0.25000 0.25030 0.35105 0.35156 0.35181 0.35438 0.42377 0.42483 0.46479 0.46484 0.46523 0.48834 RFO step: Lambda=-9.71155872D-06 EMin= 2.15620642D-02 1 2 3 0.00181646 0.00000545 0.00000000 0.00000519 0.00000356 0.00000356 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 3.70338 3.70340 2.66842 2.66842 2.06666 2.66732 2.66732 2.67242 2.06731 2.67242 2.06731 2.06895 2.06182 2.11067 2.11069 2.07389 2.08448 2.12482 2.07388 2.08448 2.12482 2.07104 2.10707 2.10507 2.07103 2.10709 2.10506 2.11283 2.08519 2.08517 -3.14158 0.00001 0.00000 3.14159 3.14159 -0.00002 0.00001 3.14159 -3.14159 0.00000 0.00000 3.14159 -3.14159 -0.00001 0.00002 -3.14159 0.00000 -3.14159 -3.14159 0.00000 -0.00001 3.14158 -3.14159 0.00000 0.00043 0.00043 -0.00055 -0.00056 -0.00071 -0.00101 -0.00101 -0.00037 -0.00048 -0.00037 -0.00048 -0.00004 -0.00114 0.00057 0.00057 -0.00050 -0.00041 0.00091 -0.00050 -0.00041 0.00091 -0.00031 -0.00001 0.00032 -0.00031 -0.00001 0.00032 -0.00006 0.00003 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00165 0.00164 -0.00138 -0.00138 -0.00039 -0.00106 -0.00106 -0.00021 -0.00032 -0.00021 -0.00032 0.00055 -0.00655 0.00328 0.00327 -0.00352 -0.00207 0.00559 -0.00351 -0.00206 0.00557 -0.00282 0.00022 0.00260 -0.00281 0.00021 0.00260 0.00102 -0.00052 -0.00050 0.00001 0.00001 -0.00001 -0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00312 0.00310 0.00016 0.00016 -0.00219 -0.00149 -0.00149 -0.00042 -0.00137 -0.00042 -0.00137 -0.00047 -0.00068 0.00034 0.00034 0.00033 -0.00042 0.00009 0.00032 -0.00042 0.00009 0.00075 -0.00079 0.00004 0.00074 -0.00079 0.00005 -0.00099 0.00050 0.00049 -0.00002 -0.00002 0.00002 0.00001 0.00002 0.00005 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00002 0.00002 -0.00004 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00002 -0.00002 -0.00001 0.00477 0.00475 -0.00121 -0.00121 -0.00258 -0.00255 -0.00254 -0.00063 -0.00168 -0.00064 -0.00168 0.00008 -0.00723 0.00362 0.00361 -0.00319 -0.00249 0.00568 -0.00319 -0.00248 0.00567 -0.00208 -0.00056 0.00264 -0.00207 -0.00057 0.00265 0.00002 -0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00003 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00003 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 3.70815 3.70815 2.66721 2.66721 2.06408 2.66478 2.66477 2.67178 2.06563 2.67178 2.06563 2.06903 2.05460 2.11429 2.11429 2.07069 2.08199 2.13050 2.07069 2.08199 2.13050 2.06896 2.10651 2.10771 2.06896 2.10651 2.10771 2.11285 2.08517 2.08517 3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00001 0.00000 -3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 -0.00001 3.14159 0.00000 3.14159 -3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001137 0.000410 0.006011 0.001817 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.272562e-05 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 1 2 3 3 3 4 5 6 6 7 7 8 4 5 4 5 9 6 7 8 10 8 11 12 1.9597 1.9598 1.4121 1.4121 1.0936 1.4115 1.4115 1.4142 1.094 1.4142 1.094 1.0948 -DE/DX = 0.0004|-DE/DX = 0.0004|-DE/DX = -0.0006|-DE/DX = -0.0006|-DE/DX = -0.0007|-DE/DX = -0.001|-DE/DX = -0.001|-DE/DX = -0.0004|-DE/DX = -0.0005|-DE/DX = -0.0004|-DE/DX = -0.0005|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 4 4 5 1 1 3 2 2 3 4 4 8 5 5 8 6 6 7 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 5 9 9 3 6 6 3 7 7 8 10 10 8 11 11 7 12 12 118.1338 120.9327 120.9334 118.8251 119.432 121.743 118.8248 119.4318 121.7435 118.662 120.7265 120.6115 118.6616 120.7272 120.6113 121.0561 119.4726 119.4713 -DE/DX = -0.0011|-DE/DX = 0.0006|-DE/DX = 0.0006|-DE/DX = -0.0005|-DE/DX = -0.0004|-DE/DX = 0.0009|-DE/DX = -0.0005|-DE/DX = -0.0004|-DE/DX = 0.0009|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0001|-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 5 5 9 9 4 4 9 9 1 1 3 3 2 2 3 3 4 4 10 10 5 5 11 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 1 6 1 6 2 7 2 7 8 10 8 10 8 11 8 11 7 12 7 12 6 12 6 180.0005 0.0005 -0.0002 -180.0001 -180.0002 -0.001 0.0005 -180.0004 180.0001 -0.0002 0.0001 179.9998 180.0001 -0.0005 0.001 180.0003 -0.0001 180.0 -179.9999 0.0003 -0.0004 -180.0005 180.0003 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 231.8721999999999 AuxInfo=1/0/N:8,6,7,3,4,5,1,2/E:(2,3)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:12BrBrC3C3C3C3C3C3HHHH/rB:;;s1s3;s2s3;s4;s5;s6s7;s3;s6;s7;s8;/rC:;;;;;;;;;;;; 0.000000 5.690700 0.000000 2.856075 2.855958 0.000000 1.889994 4.161850 1.394945 0.000000 4.161821 1.890030 1.394822 2.416000 0.000000 2.854974 4.679784 2.415998 1.394800 2.789754 0.000000 4.679674 2.855064 2.415885 2.789681 1.394800 2.416000 0.000000 4.161048 4.161244 2.789700 2.415885 2.415998 1.394822 1.394945 0.000000 2.967207 2.966976 1.087800 2.155617 2.155476 3.401821 3.401702 3.877500 0.000000 2.982061 5.766725 3.407326 2.164695 3.876712 1.087061 3.394773 2.144896 4.308237 0.000000 5.766581 2.982156 3.407167 3.876604 2.164656 3.394724 1.087027 2.144983 4.308062 4.280900 0.000000 5.008952 5.009071 3.875800 3.400148 3.400197 2.154124 2.154154 1.086100 4.963600 2.466109 2.466096 0.000000 2.2023682 0.3723887 0.3185299 -9.92802 -0.83332 -0.79187 -0.75869 -0.69847 -0.68065 -0.57488 -0.55834 -0.48822 -0.44630 -0.42441 -0.40164 -0.39809 -0.37473 -0.33786 -0.33561 -0.31335 -0.28174 -0.26890 -0.26397 -0.23911 -0.22682 -0.06075 -0.06007 -0.05244 -0.02265 0.03085 0.03589 0.05015 0.05364 0.05954 0.06152 0.08548 0.11500 0.13360 0.13632 0.17065 0.17561 0.19444 0.24353 0.26672 0.27899 0.29613 0.32635 0.33078 0.34262 0.35692 0.35729 0.36184 0.37957 0.38207 0.39612 0.39928 0.40254 0.41870 0.41980 0.42881 0.45697 0.46967 0.47813 0.52208 0.55875 0.59420 0.61538 0.62049 0.68980 0.74747 0.76607 0.89679 0.90032 0.94841 0.97186 1.01337 1.11014 1.21872 1.25150 1.41763 7.13305 8.31827 22.25257 22.49840 22.52435 22.62592 22.65375 22.76800 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 O|O|O|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 -9.97241 -9.97240 -9.93328 -9.92962 -9.92807 -9.92802 -0.83332 -0.79187 -0.75869 -0.69847 -0.68065 -0.57488 -0.55834 -0.48822 -0.44630 -0.42441 -0.40164 -0.39809 -0.37473 -0.33786 -0.33561 -0.31335 -0.28174 -0.26890 -0.26397 -0.23911 -0.22682 -0.06075 -0.06007 -0.05244 -0.02265 0.03085 0.03589 0.05015 0.05364 0.05954 0.06152 0.08548 0.11500 0.13360 0.13632 0.17065 0.17561 0.19444 0.24353 0.26672 0.27899 0.29613 0.32635 0.33078 0.34262 0.35692 0.35729 0.36184 0.37957 0.38207 0.39612 0.39928 0.40254 0.41870 0.41980 0.42881 0.45697 0.46967 0.47813 0.52208 0.55875 0.59420 0.61538 0.62049 0.68980 0.74747 0.76607 0.89679 0.90032 0.94841 0.97186 1.01337 1.11014 1.21872 1.25150 1.41763 7.13305 8.31827 22.25257 22.49840 22.52435 22.62592 22.65375 22.76800 0.00023 -0.00018 -0.00019 -0.00029 -0.00004 -0.00027 0.17295 0.34075 0.32349 -0.18161 0.22282 0.06961 0.14134 0.10317 -0.00718 -0.08132 0.06838 0.08858 0.00000 0.02015 0.02859 0.00000 0.00000 0.00094 0.00120 0.00000 0.00000 0.00003 0.00006 -0.14299 -0.15689 0.00893 0.00000 0.01716 0.02765 -0.00001 -0.01701 0.00000 -0.02001 -0.03779 -0.04249 0.10683 -0.02179 0.05365 0.05449 -0.06466 -0.00001 0.00881 0.00024 -0.09476 -0.00010 -0.00895 0.12936 -0.00971 -0.00005 0.09629 0.03828 0.00457 0.00001 -0.00582 -0.05858 -0.00008 0.01616 -0.00001 0.00002 -0.05721 -0.00798 0.00010 -0.01490 -0.03809 -0.10718 -0.03275 0.13196 0.00335 -0.00550 0.02908 -0.04180 -0.01317 -0.02414 0.00955 -0.01575 -0.00861 -1.60127 -1.69937 0.04116 0.03734 0.02164 -0.02439 0.01070 0.01645 0.00030 0.00039 0.00147 0.00059 -0.00072 0.00097 0.08469 0.19785 0.21747 -0.14459 0.18282 0.08253 0.16920 0.09054 -0.01334 -0.10687 0.06596 0.08172 0.00000 0.01221 0.02043 0.00000 0.00000 0.01517 0.01278 0.00000 0.00000 0.00007 0.00016 -0.40379 -0.47184 0.01533 -0.00002 -0.00764 0.23276 -0.00011 -0.14955 0.00005 0.14067 -0.33649 0.18337 0.29763 -0.26019 0.22710 0.27696 -0.46736 -0.00008 0.14492 0.00300 -1.13494 -0.00087 -0.07717 1.33575 -0.11515 0.00015 0.22990 0.24754 -0.06140 -0.00002 -0.45159 -1.11902 -0.00141 0.03472 0.00002 0.00010 0.03353 0.14979 -0.51384 -0.14688 -0.71601 -1.31572 -0.31848 1.70681 0.06674 0.04173 0.05989 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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 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S 1.21302 0.79412 1.04399 1.27195 1.35944 0.24323 0.43673 0.54313 0.01233 0.02028 0.01811 1.21302 0.79411 1.04397 1.27196 1.35944 0.24322 0.43676 0.54314 0.01232 0.02028 0.01811 1.17434 0.81402 0.75543 0.49516 0.89342 0.95991 0.78622 -0.14923 0.20877 0.19695 1.17444 0.81402 0.74944 0.63922 0.83133 0.91716 0.82416 -0.04216 0.02041 0.27563 1.17444 0.81402 0.74944 0.63915 0.83133 0.91720 0.82417 -0.04220 0.02038 0.27562 1.17436 0.81410 0.75632 0.49864 0.95081 0.90911 0.77370 0.11947 -0.03024 0.21755 1.17436 0.81410 0.75632 0.49870 0.95078 0.90911 0.77368 0.11945 -0.03016 0.21756 1.17439 0.81414 0.76026 0.49422 0.91475 0.95093 0.75761 -0.06318 0.16650 0.23576 0.51245 0.21812 0.51569 0.22872 0.51571 0.22870 0.51744 0.23521 -0.0003 1.6981 0.0001 1.6981 -65.6943 -58.5472 -68.3344 -0.0006 0.0005 -0.0002 -1.5023 5.6447 -4.1424 -0.0006 0.0005 -0.0002 -0.0039 74.6130 0.0001 0.0001 25.4157 0.0011 0.0000 20.6819 0.0005 -0.0002 -1691.4143 -585.3322 -88.0660 -0.0126 0.0035 -0.0120 0.0003 -0.0023 0.0014 -367.8437 -319.7803 -128.5925 -0.0013 0.0008 -0.0035 0 0 0 0 0 0 0 0 0 0 0 0 231.8721999999999 AuxInfo=1/0/N:8,6,7,3,4,5,1,2/E:(2,3)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:12BrBrC3C3C3C3C3C3HHHH/rB:;;s1s3;s2s3;s4;s5;s6s7;s3;s6;s7;s8;/rC:;;;;;;;;;;;; 0.000000 5.808533 0.000000 2.915984 2.915989 0.000000 1.959745 4.232204 1.412067 0.000000 4.232198 1.959755 1.412068 2.422454 0.000000 2.924281 4.780604 2.466459 1.411487 2.820857 0.000000 4.780604 2.924284 2.466464 2.820867 1.411484 2.462368 0.000000 4.243646 4.243651 2.832973 2.430439 2.430433 1.414182 1.414186 0.000000 3.021208 3.021221 1.093630 2.185766 2.185775 3.457462 3.457469 3.926603 0.000000 3.031910 5.874572 3.456466 2.183344 3.914829 1.093973 3.453938 2.184554 4.360178 0.000000 5.874572 3.031921 3.456473 3.914839 2.183347 3.453936 1.093973 2.184555 4.360190 4.358774 0.000000 5.097299 5.097292 3.927812 3.423397 3.423384 2.173047 2.173037 1.094839 5.021442 2.509943 2.509923 0.000000 2.1074790 0.3577960 0.3058675 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= 90 90 90 90 90 MxSgAt= 12 MxSgA2= 12. 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 12 12 12 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 12 12 12 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= 1485 NPrTT= 7171 LenC2= 1483 LenP2D= 5702. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 90 RedAO= T EigKep= 1.07D-03 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 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= 90 90 90 90 90 MxSgAt= 12 MxSgA2= 12. 1 Closed 1 1 1 -257.333715227811 -257.362563997878 -0.028848770067 -257.457862870018 -0.095298872140 -257.457229382819 0.000633487199 -257.458624633019 -0.001395250201 -257.459145352980 -0.000520719960 -257.459149604427 -0.000004251448 -257.459149723174 -0.000000118747 -257.459149725296 -0.000000002122 -257.459149726541 -0.000000001245 -257.459149726675 -0.000000000134 -257.459149726677 -0.000000000002 -257.459149726678 -0.000000000001 -257.459149727 13 2.388338225896e+02 -1.152597235699e+03 3.736244173808e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=9341816. IVT= 44134 IEndB= 44134 NGot= 2818572288 MDV= 2810141595 LenX= 2810141595 LenY= 2810133054 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= 4095 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -1.31796154e-04 6.68067684e-01 4.78700839e-05 1 2 3 4 5 6 7 8 9 10 11 12 35 35 6 6 6 6 6 6 1 1 1 1 -0.021541524 -0.013053183 0.000001151 0.021536992 -0.013037350 -0.000003550 -0.000088098 -0.020141073 -0.000026410 0.011456258 0.008782266 0.000002001 -0.011377119 0.008836298 0.000039421 -0.015224244 0.010829346 0.000009321 0.015133916 0.010867646 -0.000027114 0.000097886 0.004022327 0.000002458 -0.000007629 -0.004401730 0.000003088 -0.005358413 0.000937047 -0.000005047 0.005375325 0.000954899 0.000003081 -0.000003350 0.005403508 0.000001601 0.021541524 0.008990977 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -257.464597371341 -257.464659870266 -0.000062498924 -257.464649211455 0.000010658810 -257.464667121604 -0.000017910149 -257.464667503332 -0.000000381728 -257.464667536662 -0.000000033329 -257.464667540075 -0.000000003414 -257.464667540185 -0.000000000110 -257.464667540191 -0.000000000006 -257.464667540190 0.000000000001 -257.464667540 10 2.384199347361e+02 -1.143083493368e+03 3.691007727578e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=9341816. IVT= 44134 IEndB= 44134 NGot= 2818572288 MDV= 2810141595 LenX= 2810141595 LenY= 2810133054 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= 4095 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 O O O 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 -9.982017 -9.982011 -9.942150 -9.938593 -9.937220 -9.937178 -0.824234 -0.778041 -0.751125 -0.698339 -0.682041 -0.574690 -0.557353 -0.487472 -0.442714 -0.424799 -0.401555 -0.396772 -0.369585 -0.339236 -0.336179 -0.306446 -0.279594 -0.267925 -0.263753 -0.241359 -0.230322 -0.072531 -0.067628 -0.066371 -0.040385 0.030860 0.035867 0.050410 0.050985 0.057014 0.059314 0.074797 0.108520 0.127402 0.127483 0.165374 0.169346 0.191502 0.233961 0.260287 0.277023 0.288261 0.322686 0.325309 0.340222 0.346336 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-1.56241 -0.36174 0.00001 0.39139 0.83004 -0.00007 0.00015 2.02007 -1.27185 0.48381 -0.27340 0.00001 -0.08614 -0.87440 0.00003 0.23880 0.98649 -0.00019 -0.29052 0.00002 0.00000 0.08233 -0.70487 1.68532 3.39779 -1.54688 -0.60189 -0.42218 -0.53624 0.00314 0.06909 -0.83368 1.52236 1.21163 1.55848 -3.51948 -0.94991 2.61580 -0.55278 -0.69477 -0.08234 -0.16128 -0.06005 -0.01316 0.01595 0.07013 -0.00018 -0.00044 -0.00007 -0.00034 -0.00008 -0.00002 0.02992 -0.02177 -0.02539 -0.03738 -0.07135 -0.04582 -0.09281 -0.13920 0.02235 -0.07269 0.11331 0.14562 0.00000 -0.08173 -0.13320 0.00000 0.00000 -0.00300 -0.00711 0.00000 0.00000 -0.03127 0.00000 0.00000 0.04291 0.00259 0.00000 0.00256 0.01774 -0.01274 0.00000 0.00000 0.08114 0.05673 0.06683 0.05273 -0.05845 -0.03101 0.12132 -0.05079 0.00000 -0.04028 0.07511 -0.00001 0.00001 0.09968 0.04602 -0.01061 -0.12195 0.00000 0.02209 0.05509 0.00000 -0.02596 0.03895 -0.00001 -0.05395 0.00000 0.00000 -0.14283 0.04648 -0.02568 -0.10505 -0.08567 -0.03960 -0.00693 -0.03918 -0.13911 -0.24708 0.23938 0.05560 -0.12518 -0.64577 -1.09445 0.30404 -0.80939 0.10668 -0.04346 0.02365 -0.01297 0.00239 0.00118 -0.00135 -0.01572 0.00286 0.00133 -0.00039 0.00221 0.00155 0.00045 0.00119 0.00849 -0.00439 0.00886 0.00925 0.00293 0.00189 -0.05361 0.00965 -0.02444 0.09950 0.10760 0.00000 -0.06229 -0.15043 0.00000 0.00000 0.01579 0.01779 0.00000 0.00000 -0.10532 0.00000 0.00000 0.09936 0.21303 0.00000 0.21518 0.00241 -0.01946 0.00000 0.00000 0.72171 0.39440 0.04753 0.67524 -0.01211 -0.15281 1.56249 -0.36166 0.00002 -0.39132 0.83015 -0.00009 0.00018 2.01992 1.27200 -0.48386 -0.27336 -0.00002 -0.08663 0.87430 -0.00002 -0.23866 0.98654 -0.00017 -0.29054 0.00001 0.00000 0.08220 0.70477 1.68523 -3.39775 -1.54720 -0.60180 0.42220 0.53628 0.00314 -0.06910 -0.83363 -1.52242 1.21159 1.55842 3.51956 -0.94975 2.61581 -0.55278 0.69476 -0.08234 0.16128 -0.06005 0.01316 0.01595 0.07013 0.00000 0.00000 -0.00014 -0.00026 0.00000 -0.00046 0.02537 0.00000 -0.04578 -0.06275 0.00000 0.12748 0.00000 -0.06247 0.00001 0.20112 0.07407 -0.00001 0.00000 0.17285 -0.00006 0.00000 0.00000 -0.02905 0.00000 0.00000 0.00000 -0.04782 0.00000 0.00000 0.00000 0.02153 0.00000 0.00000 0.01907 0.00000 0.00000 0.00000 0.05265 0.00012 -0.04023 0.08023 -0.00001 -0.15517 0.00000 0.03513 0.00000 0.00000 0.03822 -0.00001 -0.00001 -0.11849 0.00000 0.00000 -0.11602 -0.00001 0.00404 0.00000 0.00000 0.00000 -0.07080 0.00001 -0.05276 0.00000 0.00000 -0.22618 -0.00001 -0.00346 0.00001 -0.06666 -0.09704 0.00000 -0.00001 0.23041 -0.00002 -0.12280 0.00001 0.13754 -1.12930 0.00000 -0.47240 0.94094 0.08174 0.00000 0.01980 0.00000 0.01567 0.00000 -0.00134 0.01249 -0.00001 -0.00063 -0.00098 0.00187 0.00000 0.00273 0.01249 0.00000 0.00863 0.00830 0.00000 0.00143 0.00000 -0.04420 0.00001 0.13172 0.07113 -0.00001 0.00000 0.15129 -0.00005 0.00000 0.00000 -0.06501 -0.00001 0.00000 0.00000 -0.10641 0.00000 0.00000 0.00000 0.10982 0.00000 -0.00001 0.11818 0.00001 0.00000 0.00000 1.01233 0.00049 -0.17795 0.88956 -0.00010 -0.83410 0.00000 0.71858 -0.00001 -0.00007 0.14739 -0.00008 -0.00026 -2.93315 -0.00014 0.00001 -0.15822 -0.00002 -0.30788 -0.00011 0.00000 -0.00006 -1.32552 0.00026 -0.06411 -0.00004 0.00001 -1.84128 -0.00001 -2.30489 0.00002 0.65047 -2.45936 -0.00003 -0.00003 -0.92005 0.00004 0.57960 0.00001 0.97810 3.22267 0.00000 1.83774 -3.19063 -0.50539 -0.00001 -0.06162 0.00000 -0.12945 0.00000 0.06435 -0.04815 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 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 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 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 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S 1.21489 0.78590 1.03686 1.26338 1.35863 0.25979 0.44719 0.55413 0.01216 0.02040 0.01930 1.21489 0.78590 1.03682 1.26342 1.35863 0.25976 0.44723 0.55413 0.01216 0.02040 0.01930 1.17438 0.81406 0.75651 0.51543 0.88031 0.95716 0.78207 -0.13461 0.20237 0.20460 1.17455 0.81402 0.75213 0.64631 0.80365 0.90080 0.81463 -0.00853 0.00687 0.27036 1.17455 0.81402 0.75213 0.64631 0.80363 0.90082 0.81463 -0.00853 0.00687 0.27035 1.17439 0.81413 0.75643 0.51858 0.94432 0.89845 0.77030 0.11203 -0.01958 0.22289 1.17439 0.81413 0.75643 0.51858 0.94432 0.89845 0.77030 0.11201 -0.01956 0.22289 1.17443 0.81417 0.76018 0.51042 0.90316 0.94420 0.75247 -0.06439 0.16327 0.24039 0.50811 0.21793 0.51117 0.23268 0.51117 0.23267 0.51333 0.24362 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 Br Br C C C C C C H H H H 0.027354 0.027349 -0.152275 -0.174791 -0.174786 -0.191942 -0.191945 -0.198298 0.273964 0.256158 0.256160 0.243052 0.00000 -6.24015693e-05 7.49295225e-01 -9.86396631e-06 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0002 1.9045 0.0000 1.9045 -66.4319 -58.4543 -68.8753 -0.0004 0.0000 -0.0001 -1.8447 6.1328 -4.2881 -0.0004 0.0000 -0.0001 -0.0013 77.6779 -0.0036 0.0000 27.7619 -0.0012 0.0001 21.7116 -0.0012 0.0001 -1763.8474 -608.5069 -89.4707 -0.0367 -0.0140 -0.0320 0.0038 -0.0165 0.0048 -382.1536 -333.6111 -133.8041 0.0010 -0.0045 -0.0120 0 -257.4646675 3.669E-9 8.087E-4 -1.3715175,4.5596125,-3.188095,-0.0002635,0.0000213,-0.0000611 C01 [X(C6H4Br2)] -0.0000624 0.7492952 -0.0000099 @ -0.000358162 -0.000238480 -0.000000059 0.000356112 -0.000237399 0.000000120 0.000000121 -0.002139899 0.000001276 0.002025356 0.001974438 -0.000000254 -0.002022322 0.001969844 -0.000001780 -0.000706670 -0.000284651 -0.000000298 0.000702910 -0.000283372 0.000001270 0.000002724 -0.000672257 -0.000000022 0.000000690 0.000707852 -0.000000113 0.000338736 -0.000378377 0.000000180 -0.000338301 -0.000379009 -0.000000139 -0.000001196 -0.000038692 -0.000000182 231.8721999999999 AuxInfo=1/0/N:8,6,7,3,4,5,1,2/E:(2,3)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:12BrBrC3C3C3C3C3C3HHHH/rB:;;s1s3;s2s3;s4;s5;s6s7;s3;s6;s7;s8;/rC:;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2198 CBGUSER 000007927 EM64L-G09RevD.01 16-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 30 C1[X(C6H4Br2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 231.8721999999999 0 1 AuxInfo=1/0/N:8,6,7,3,4,5,1,2/E:(2,3)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:12BrBrC3C3C3C3C3C3HHHH/rB:;;s1s3;s2s3;s4;s5;s6s7;s3;s6;s7;s8;/rC:;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-146228.inp" -scrdir="/scratch/" chk=000007927-Freq.chk nprocshared=24 mem=100GB #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 000007927 1 2 3 4 5 6 7 8 9 10 11 12 79 79 12 12 12 12 12 12 1 1 1 1 78.9183361 78.9183361 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 0 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 (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| 0.002140 0.000809 0.006131 0.002317 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -2.310377e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 278.0981182021 90 198 90 27 27 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 12 12 12 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 231.8721999999999 AuxInfo=1/0/N:8,6,7,3,4,5,1,2/E:(2,3)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:12BrBrC3C3C3C3C3C3HHHH/rB:;;s1s3;s2s3;s4;s5;s6s7;s3;s6;s7;s8;/rC:;;;;;;;;;;;; 0.000000 5.808533 0.000000 2.915984 2.915989 0.000000 1.959746 4.232204 1.412067 0.000000 4.232199 1.959755 1.412069 2.422454 0.000000 2.924281 4.780604 2.466459 1.411487 2.820858 0.000000 4.780604 2.924284 2.466463 2.820867 1.411483 2.462368 0.000000 4.243646 4.243651 2.832973 2.430439 2.430433 1.414182 1.414186 0.000000 3.021208 3.021221 1.093630 2.185766 2.185776 3.457462 3.457469 3.926603 0.000000 3.031911 5.874572 3.456466 2.183344 3.914830 1.093974 3.453939 2.184554 4.360178 0.000000 5.874572 3.031922 3.456473 3.914839 2.183347 3.453936 1.093973 2.184554 4.360190 4.358774 0.000000 5.097299 5.097293 3.927812 3.423397 3.423384 2.173047 2.173037 1.094839 5.021442 2.509944 2.509923 0.000000 C6H4Br2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 231.8721999999999 AuxInfo=1/0/N:8,6,7,3,4,5,1,2/E:(2,3)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:12BrBrC3C3C3C3C3C3HHHH/rB:;;s1s3;s2s3;s4;s5;s6s7;s3;s6;s7;s8;/rC:;;;;;;;;;;;; 2.1074785 0.3577960 0.3058675 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= 1485 NPrTT= 7171 LenC2= 1483 LenP2D= 5702. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 90 RedAO= T EigKep= 1.07D-03 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 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= 90 90 90 90 90 MxSgAt= 12 MxSgA2= 12. 1 Closed 1 1 1 -257.356044569330 -257.377782039977 -0.021737470647 -257.462974221058 -0.085192181081 -257.461941328432 0.001032892626 -257.463913564595 -0.001972236163 -257.464657294585 -0.000743729990 -257.464667431267 -0.000010136682 -257.464667504447 -0.000000073181 -257.464667538591 -0.000000034144 -257.464667540494 -0.000000001903 -257.464667540497 -0.000000000003 -257.464667540498 -0.000000000001 -257.464667540 12 2.384199344392e+02 -1.143083491959e+03 3.691007717769e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=9343400. IVT= 45718 IEndB= 45718 NGot= 13421772800 MDV= 13413340523 LenX= 13413340523 LenY= 13413331982 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= 4095 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 12. Will process 13 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111 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= 13421772586 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=9316255. 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= 4095 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 39 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 37 vectors produced by pass 0 Test12= 4.36D-15 2.56D-09 XBig12= 2.75D+02 9.64D+00. AX will form 37 AO Fock derivatives at one time. 36 vectors produced by pass 1 Test12= 4.36D-15 2.56D-09 XBig12= 4.76D+01 1.80D+00. 36 vectors produced by pass 2 Test12= 4.36D-15 2.56D-09 XBig12= 7.26D-01 1.74D-01. 36 vectors produced by pass 3 Test12= 4.36D-15 2.56D-09 XBig12= 7.77D-04 8.32D-03. 28 vectors produced by pass 4 Test12= 4.36D-15 2.56D-09 XBig12= 2.84D-07 9.67D-05. 7 vectors produced by pass 5 Test12= 4.36D-15 2.56D-09 XBig12= 3.79D-11 1.34D-06. 1 vectors produced by pass 6 Test12= 4.36D-15 2.56D-09 XBig12= 1.10D-14 1.58D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 181 with 39 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 91.31 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 145.408 0.001 96.919 -0.002 -0.001 31.597 258.193 0.000 189.624 -0.004 -0.002 42.937 (Enter /mnt/data/applications/G09/g09/l716.exe) PT151.300S 2017-04-16T02:30:08.000+02:00 -9.98202 -9.98201 -9.94215 -9.93859 -9.93722 -9.93718 -0.82423 -0.77804 -0.75112 -0.69834 -0.68204 -0.57469 -0.55735 -0.48747 -0.44271 -0.42480 -0.40156 -0.39677 -0.36958 -0.33924 -0.33618 -0.30645 -0.27959 -0.26793 -0.26375 -0.24136 -0.23032 -0.07253 -0.06763 -0.06637 -0.04039 0.03086 0.03587 0.05041 0.05099 0.05701 0.05931 0.07480 0.10852 0.12740 0.12748 0.16537 0.16935 0.19150 0.23396 0.26029 0.27702 0.28826 0.32269 0.32531 0.34022 0.34634 0.35021 0.36708 0.37400 0.37570 0.38679 0.38960 0.39756 0.40982 0.42644 0.43045 0.45793 0.47040 0.47151 0.51849 0.53771 0.58263 0.59094 0.61183 0.68630 0.72778 0.75712 0.89334 0.89498 0.94195 0.95538 1.00041 1.10332 1.20612 1.24357 1.40579 6.82486 7.96427 22.24606 22.48483 22.51279 22.60926 22.63578 22.73882 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 Br Br C C C C C C H H H H 0.027353 0.027349 -0.152275 -0.174790 -0.174786 -0.191942 -0.191945 -0.198298 0.273964 0.256158 0.256159 0.243052 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 Br Br C C C C C C 0.027353 0.027349 0.121689 -0.174790 -0.174786 0.064216 0.064215 0.044755 0.00000 -1.87516411e-05 -7.49295664e-01 1.01806185e-05 1.45408091e+02 6.91532711e-04 9.69190500e+01 -2.27571152e-03 -5.60620252e-04 3.15967806e+01 -0.0002 0.0000 0.0003 6.7566 7.3584 12.6296 122.6444 138.8537 178.4997 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 122.6444 138.8464 178.4987 271.5538 296.0873 339.9415 429.0540 512.9764 634.0756 673.1481 695.4441 778.5007 887.0574 904.6885 971.9102 978.8544 1048.7959 1072.7957 1094.4697 1177.8936 1275.8605 1360.9172 1390.7739 1436.1389 1565.1482 1568.6440 3146.5760 3165.7964 3172.5885 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./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 -1.9045 0.0000 1.9045 -66.4319 -56.0476 -68.8753 -0.0001 0.0000 -0.0001 -2.6470 7.7373 -5.0903 -0.0001 0.0000 -0.0001 -0.0006 30.8449 -0.0009 0.0002 14.2135 -0.0002 0.0000 21.8076 0.0001 0.0001 -1763.8475 -550.2846 -89.4707 -0.0003 0.0140 -0.0010 0.0021 0.0164 0.0040 -373.5930 -333.6111 -133.8648 0.0005 0.0044 0.0000 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -257.4646675 3.851E-9 8.087E-4 0.0785234 0.0858585 C01 [X(C6H4Br2)] -0.0000621 0.7492957 -0.0000102 -0.5924689 -0.2439711 -0.0000137 -0.2962171 -0.2069072 0.0000068 -0.0000102 0.0000168 -0.0263006 -0.5925873 0.2439371 -0.0000068 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