Gaussian 09 GINC-KIMIK2028 CBGUSER 000248192 EM64L-G09RevD.01 27-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 267.86299999999994 0 1 AuxInfo=1/0/N:7,8,9,10,1,2,5,6,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,9.1,10.1/rA:12BrBrO1O1NNC3C3C3C3HH/rB:;;;;s5;s1;s2s7;s3s5s7;s4s6s8;s5;s6;/rC:;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15264.inp" -scrdir="/scratch/" chk=000248192.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 000248192 1 2 3 4 5 6 7 8 9 10 11 12 79 79 16 16 14 14 12 12 12 12 1 1 78.9183361 78.9183361 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 3 3 0 0 2 2 0 0 0 0 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 4 5 5 5 6 6 7 7 8 7 8 9 10 6 9 11 10 12 8 9 10 1.8809 1.8809 1.2126 1.2126 1.3952 1.4098 1.0268 1.4098 1.0268 1.3437 1.4934 1.4934 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 9 5 5 10 1 1 8 2 2 7 3 3 5 4 4 6 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 9 11 11 10 12 12 8 9 9 7 10 10 5 7 7 6 8 8 122.8287 116.676 120.4951 122.8288 116.676 120.4952 123.6307 114.4296 121.9397 123.6307 114.4295 121.9398 117.3075 127.4611 115.2314 117.3074 127.4612 115.2314 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 11 11 6 6 11 11 5 5 12 12 1 1 9 9 1 1 8 8 2 2 7 7 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 6 6 6 6 9 9 9 9 10 10 10 10 8 8 8 8 9 9 9 9 10 10 10 10 10 12 10 12 3 7 3 7 4 8 4 8 2 10 2 10 3 5 3 5 4 6 4 6 0.1578 -179.9126 179.9975 -0.0729 179.864 -0.0978 0.0303 -179.9315 179.967 -0.1101 0.04 179.9629 0.0214 -179.9822 -179.9619 0.0344 0.0619 -179.9808 -179.9533 0.0039 -0.0736 -179.9872 179.9298 0.0162 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 1953 NPrTT= 9777 LenC2= 1907 LenP2D= 7202. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 106 RedAO= T EigKep= 1.28D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01104 0.01137 0.01212 0.01417 0.01444 0.01495 0.01824 0.01852 0.02243 0.15967 0.16000 0.18450 0.19218 0.21338 0.22449 0.25000 0.25000 0.25000 0.25545 0.29058 0.32313 0.34077 0.40425 0.42651 0.43269 0.43597 0.45903 0.59195 0.76601 0.98761 RFO step: Lambda=-2.47840033D-06. 1 2 3 0.00178892 0.00000601 0.00000000 0.00000621 0.00000372 0.00000372 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 3.63837 3.63837 2.38470 2.38470 2.65138 2.63694 1.93266 2.63694 1.93266 2.60092 2.83254 2.83254 2.17057 2.05156 2.06105 2.17057 2.05156 2.06105 2.15730 1.99131 2.13458 2.15730 1.99131 2.13458 2.10471 2.20044 1.97803 2.10471 2.20044 1.97804 0.00081 3.14150 3.14141 -0.00108 -3.14090 -0.00160 0.00168 3.14098 3.14018 0.00050 -0.00050 -3.14019 0.00008 -3.14157 -3.14154 -0.00001 -0.00127 -3.14042 3.14035 0.00120 0.00113 3.14069 -3.14041 -0.00085 -0.00029 -0.00029 0.00029 0.00029 0.00041 0.00019 -0.00013 0.00019 -0.00013 0.00020 -0.00005 -0.00005 -0.00020 0.00018 0.00003 -0.00020 0.00018 0.00003 0.00000 0.00008 -0.00008 0.00000 0.00008 -0.00008 -0.00003 -0.00025 0.00028 -0.00003 -0.00025 0.00028 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00005 -0.00005 0.00005 0.00004 -0.00004 0.00004 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00006 -0.00004 0.00006 -0.00004 -0.00005 0.00004 -0.00005 0.00004 -0.00041 -0.00041 0.00045 0.00045 -0.00020 -0.00053 0.00001 -0.00053 0.00001 0.00003 -0.00038 -0.00038 -0.00016 0.00012 0.00004 -0.00016 0.00012 0.00004 0.00025 -0.00002 -0.00023 0.00025 -0.00002 -0.00023 -0.00019 -0.00021 0.00040 -0.00019 -0.00021 0.00040 -0.00006 -0.00006 0.00000 0.00001 0.00019 -0.00007 0.00012 -0.00014 -0.00010 0.00014 -0.00011 0.00014 -0.00001 -0.00003 -0.00001 -0.00002 -0.00016 0.00011 -0.00017 0.00011 0.00014 -0.00011 0.00016 -0.00010 -0.00143 -0.00143 0.00048 0.00048 0.00091 0.00038 -0.00029 0.00038 -0.00029 0.00031 -0.00010 -0.00010 -0.00077 0.00086 -0.00009 -0.00077 0.00086 -0.00009 -0.00017 0.00063 -0.00046 -0.00017 0.00063 -0.00046 -0.00021 -0.00100 0.00123 -0.00021 -0.00100 0.00123 -0.00037 0.00007 -0.00040 0.00005 -0.00449 0.00417 -0.00447 0.00420 0.00415 -0.00363 0.00371 -0.00408 -0.00002 0.00007 0.00000 0.00008 0.00530 -0.00393 0.00528 -0.00395 -0.00454 0.00375 -0.00462 0.00367 -0.00184 -0.00184 0.00093 0.00093 0.00071 -0.00014 -0.00028 -0.00014 -0.00028 0.00033 -0.00048 -0.00048 -0.00093 0.00098 -0.00005 -0.00093 0.00098 -0.00005 0.00008 0.00061 -0.00069 0.00008 0.00061 -0.00069 -0.00041 -0.00123 0.00162 -0.00041 -0.00123 0.00162 -0.00044 0.00002 -0.00039 0.00006 -0.00431 0.00411 -0.00435 0.00406 0.00406 -0.00349 0.00360 -0.00394 -0.00003 0.00004 -0.00001 0.00006 0.00513 -0.00382 0.00511 -0.00384 -0.00439 0.00364 -0.00446 0.00357 3.63652 3.63652 2.38563 2.38563 2.65209 2.63680 1.93238 2.63680 1.93238 2.60125 2.83205 2.83205 2.16964 2.05255 2.06100 2.16964 2.05255 2.06100 2.15738 1.99192 2.13389 2.15738 1.99192 2.13389 2.10430 2.19921 1.97966 2.10430 2.19922 1.97966 0.00037 3.14151 3.14102 -0.00102 3.13798 0.00250 -0.00267 -3.13814 -3.13895 -0.00299 0.00310 3.13905 0.00005 -3.14153 -3.14155 0.00005 0.00387 3.13894 -3.13772 -0.00264 -0.00327 -3.13886 3.13832 0.00272 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000409 0.000146 0.006479 0.001788 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.816934e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 1 2 3 4 5 5 5 6 6 7 7 8 7 8 9 10 6 9 11 10 12 8 9 10 1.9253 1.9253 1.2619 1.2619 1.4031 1.3954 1.0227 1.3954 1.0227 1.3763 1.4989 1.4989 -DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = 0.0004|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 6 6 9 5 5 10 1 1 8 2 2 7 3 3 5 4 4 6 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 9 11 11 10 12 12 8 9 9 7 10 10 5 7 7 6 8 8 124.3645 117.546 118.0895 124.3645 117.546 118.0895 123.6041 114.0935 122.3024 123.604 114.0936 122.3024 120.5909 126.076 113.333 120.5909 126.076 113.3331 -DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0003 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 9 9 11 11 6 6 11 11 5 5 12 12 1 1 9 9 1 1 8 8 2 2 7 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 6 6 6 6 9 9 9 9 10 10 10 10 8 8 8 8 9 9 9 9 10 10 10 10 12 10 12 3 7 3 7 4 8 4 8 2 10 2 10 3 5 3 5 4 6 4 0.0462 179.9944 179.9897 -0.062 180.0394 -0.0919 0.0962 -180.0351 -180.0808 0.0284 -0.0288 180.0804 0.0048 -179.9986 -179.9969 -0.0004 -0.0727 180.0672 -180.0711 0.0688 0.0645 -180.0518 180.0677 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001 1 0 0 0 0 0 0 0 0 0 0 0 0 267.86299999999994 AuxInfo=1/0/N:7,8,9,10,1,2,5,6,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,9.1,10.1/rA:12BrBrO1O1NNC3C3C3C3HH/rB:;;;;s5;s1;s2s7;s3s5s7;s4s6s8;s5;s6;/rC:;;;;;;;;;;;; 0.000000 3.427114 0.000000 3.100847 5.282806 0.000000 5.282806 3.100848 5.337664 0.000000 4.144494 4.685968 2.241969 3.531778 0.000000 4.685967 4.144494 3.531778 2.241967 1.395187 0.000000 1.880873 2.853552 2.429667 3.616020 2.452114 2.808486 0.000000 2.853551 1.880874 3.616018 2.429668 2.808486 2.452113 1.343717 0.000000 2.844520 4.255766 1.212551 4.132387 1.409833 2.463106 1.493398 2.481736 0.000000 4.255765 2.844520 4.132386 1.212552 2.463106 1.409832 2.481737 1.493398 2.923814 0.000000 4.966663 5.710419 2.494631 4.311769 1.026813 2.070556 3.404468 3.834578 2.123963 3.359485 0.000000 5.710417 4.966663 4.311768 2.494630 2.070556 1.026812 3.834578 3.404467 3.359484 2.123963 2.317151 0.000000 0.7859303 0.6565366 0.3577150 -10.04579 -10.00443 -10.00386 -1.02669 -1.00830 -0.96177 -0.84331 -0.79428 -0.78780 -0.73990 -0.62935 -0.62926 -0.57207 -0.52279 -0.51194 -0.45501 -0.44153 -0.39992 -0.39673 -0.38723 -0.38320 -0.36652 -0.31493 -0.29484 -0.29120 -0.26780 -0.24976 -0.24683 -0.24637 -0.21265 -0.12113 -0.08102 -0.04062 -0.02805 0.01048 0.02895 0.03670 0.03795 0.04362 0.05216 0.06374 0.06856 0.08081 0.11363 0.11591 0.16451 0.19718 0.20811 0.25088 0.25392 0.27719 0.28049 0.31036 0.32018 0.33877 0.34588 0.37129 0.37274 0.39157 0.40982 0.41569 0.41815 0.43056 0.44505 0.45872 0.46891 0.48177 0.50116 0.52832 0.53187 0.58026 0.58213 0.65807 0.70365 0.71162 0.73732 0.75603 0.77667 0.80570 0.81228 0.83340 0.83431 0.88539 0.97904 1.00455 1.03700 1.18262 1.20979 1.42012 1.63516 1.75494 6.96889 9.06888 22.23950 22.49443 22.49446 22.68572 31.35416 31.45196 41.52195 41.57715 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 O|O|O|O|O|O|O|O|O|O|O|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 -18.76518 -18.76518 -14.10309 -14.10305 -10.04582 -10.04579 -10.00443 -10.00386 -1.02669 -1.00830 -0.96177 -0.84331 -0.79428 -0.78780 -0.73990 -0.62935 -0.62926 -0.57207 -0.52279 -0.51194 -0.45501 -0.44153 -0.39992 -0.39673 -0.38723 -0.38320 -0.36652 -0.31493 -0.29484 -0.29120 -0.26780 -0.24976 -0.24683 -0.24637 -0.21265 -0.12113 -0.08102 -0.04062 -0.02805 0.01048 0.02895 0.03670 0.03795 0.04362 0.05216 0.06374 0.06856 0.08081 0.11363 0.11591 0.16451 0.19718 0.20811 0.25088 0.25392 0.27719 0.28049 0.31036 0.32018 0.33877 0.34588 0.37129 0.37274 0.39157 0.40982 0.41569 0.41815 0.43056 0.44505 0.45872 0.46891 0.48177 0.50116 0.52832 0.53187 0.58026 0.58213 0.65807 0.70365 0.71162 0.73732 0.75603 0.77667 0.80570 0.81228 0.83340 0.83431 0.88539 0.97904 1.00455 1.03700 1.18262 1.20979 1.42012 1.63516 1.75494 6.96889 9.06888 22.23950 22.49443 22.49446 22.68572 31.35416 31.45196 41.52195 41.57715 0.00005 0.00005 -0.00022 -0.00001 -0.00006 -0.00045 -0.00012 -0.00038 0.01221 -0.01238 -0.00678 0.25489 0.08008 0.37992 0.30140 0.16428 0.13782 -0.01676 0.00297 0.10142 0.00018 -0.13800 -0.07720 0.00000 0.03975 0.02201 0.00000 -0.00001 -0.00003 0.01649 -0.00822 0.00001 -0.01240 -0.00432 -0.00001 0.00004 -0.14232 0.00022 -0.16140 -0.02707 0.03977 0.00130 0.00002 0.00007 0.00140 -0.04348 -0.00001 -0.03174 0.03247 -0.02721 -0.04393 0.02503 -0.04866 -0.00006 -0.00264 -0.06275 -0.12796 -0.06215 -0.00013 -0.00010 -0.13817 -0.02196 -0.09207 -0.02467 0.02984 0.02241 0.00001 0.00004 -0.01544 0.00001 0.00000 -0.02566 0.01734 0.00867 -0.02390 0.00347 0.08017 -0.04758 -0.11432 0.07758 0.00065 0.02131 0.00005 -0.06429 -0.03913 -0.02308 -0.04910 -0.03396 -0.03182 0.00500 0.00432 0.03684 -0.02031 -0.01096 0.00483 0.02668 -1.58603 1.75753 0.04021 -0.00182 0.03348 0.06334 0.02403 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0.00010 0.00007 0.00002 -0.01630 0.03115 -0.00003 0.01528 -0.03114 0.00008 0.00004 -0.02985 0.00001 0.04815 0.12204 0.08958 0.04372 0.00000 0.00025 0.04747 0.00616 -0.00007 0.06721 0.05450 -0.03571 0.06918 -0.05160 0.09739 -0.00001 -0.00855 -0.03034 -0.10301 -0.02252 0.00013 0.00015 -0.04251 0.01504 0.06708 -0.21021 0.01983 -0.09156 0.00055 0.00008 -0.03256 -0.00054 0.00001 0.04383 0.04629 0.07369 0.02466 0.00387 0.09415 0.11250 0.09995 -0.20689 0.00281 0.39541 0.00068 -0.47435 -0.04708 0.31160 0.31261 0.35879 0.07315 -0.55845 0.03784 0.95004 -0.47342 0.18179 0.03245 -0.08842 0.04151 -0.02712 0.00363 0.00497 -0.00837 -0.00365 -0.00642 0.00623 -0.00026 0.00402 0.00062 -0.00016 0.00037 -0.00139 0.00115 0.00052 0.00098 -0.00005 0.00996 0.03724 -0.00741 -0.00719 0.00899 -0.00288 0.00264 -0.03697 -0.02990 0.05079 0.04473 0.13057 0.00005 -0.05319 0.05483 0.00005 -0.03332 -0.05091 0.00014 -0.00003 0.00007 -0.03737 0.04051 -0.00022 0.02911 -0.02536 0.00005 0.00021 -0.14252 0.00024 0.23476 1.18035 0.69942 0.39647 0.00005 0.00217 0.45400 0.08944 -0.00069 0.66145 1.18119 -0.38314 -0.02193 0.03972 0.65350 -0.01085 0.84317 0.34348 -0.30030 0.27128 0.00156 0.00126 0.05738 -0.00836 0.23503 -0.19270 0.65467 -0.21572 0.00196 0.00025 -0.05079 -0.00285 0.00007 0.33668 0.41688 -0.17449 -0.17667 0.00095 0.04046 -0.11222 -0.30445 -0.42750 -0.02923 -2.62268 -0.00468 1.39474 0.39895 -0.68890 -1.34663 -0.01061 -0.75160 0.03263 -0.14883 1.12809 0.25981 -1.52055 -0.06596 -0.12808 -0.43621 -0.18379 -0.04021 -0.05382 0.01855 -0.01220 -0.02087 -0.08136 -0.00274 0.02526 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 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 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 1.21600 0.80209 1.25610 1.05520 1.34440 0.38636 0.23994 0.51466 0.00840 0.01540 0.01509 1.21600 0.80209 1.25605 1.05525 1.34440 0.38632 0.23998 0.51466 0.00840 0.01541 0.01509 1.13244 0.85921 0.97127 0.84804 1.06289 1.29960 1.04872 0.18712 0.43537 0.36523 1.13244 0.85921 0.97127 0.84804 1.06289 1.29960 1.04872 0.18712 0.43537 0.36523 1.15920 0.83112 0.83286 0.71517 0.86600 1.00195 1.21599 0.06992 0.18345 0.46213 1.15920 0.83112 0.83286 0.71517 0.86599 1.00195 1.21599 0.06991 0.18346 0.46213 1.17443 0.81392 0.74167 0.69599 0.91362 0.83358 0.82736 -0.06098 0.03007 0.26530 1.17443 0.81392 0.74167 0.69599 0.91361 0.83359 0.82736 -0.06100 0.03009 0.26530 1.17441 0.81411 0.79153 0.12804 0.88161 0.86193 0.79714 0.08335 0.03574 0.14397 1.17441 0.81411 0.79153 0.12804 0.88160 0.86194 0.79714 0.08334 0.03575 0.14397 0.48116 0.17073 0.48116 0.17073 0.0002 -2.8645 -0.0011 2.8645 -94.8639 -56.5336 -75.0939 -0.0021 0.0015 -0.0027 -19.3668 18.9635 0.4032 -0.0021 0.0015 -0.0027 0.0058 -149.8089 0.0145 0.0062 -21.7303 -0.0152 0.0027 -40.1601 0.0137 0.0071 -1494.4986 -1092.8236 -86.8436 -0.0190 -0.0476 -0.0011 -0.0528 -0.0602 -0.0380 -378.4540 -228.6773 -241.8230 -0.0024 -0.0093 0.0011 0 0 0 0 0 0 0 0 0 0 0 0 267.86299999999994 AuxInfo=1/0/N:7,8,9,10,1,2,5,6,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,9.1,10.1/rA:12BrBrO1O1NNC3C3C3C3HH/rB:;;;;s5;s1;s2s7;s3s5s7;s4s6s8;s5;s6;/rC:;;;;;;;;;;;; 0.000000 3.507508 0.000000 3.116547 5.384488 0.000000 5.384490 3.116549 5.496736 0.000000 4.157734 4.712533 2.309094 3.611664 0.000000 4.712533 4.157735 3.611664 2.309094 1.403051 0.000000 1.925342 2.921384 2.463105 3.692194 2.418837 2.789598 0.000000 2.921384 1.925342 3.692194 2.463106 2.789598 2.418838 1.376345 0.000000 2.882691 4.330876 1.261931 4.238356 1.395411 2.475065 1.498913 2.519122 0.000000 4.330876 2.882692 4.238356 1.261931 2.475065 1.395411 2.519122 1.498914 2.978347 0.000000 4.963088 5.733354 2.525875 4.392245 1.022722 2.083677 3.360957 3.811700 2.082558 3.366474 0.000000 5.733353 4.963089 4.392245 2.525875 2.083677 1.022722 3.811699 3.360957 3.366474 2.082558 2.348988 0.000000 0.7803530 0.6252836 0.3471324 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= 104 104 104 104 104 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 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= 1953 NPrTT= 9777 LenC2= 1905 LenP2D= 7178. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 106 RedAO= T EigKep= 1.48D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 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= 104 104 104 104 104 MxSgAt= 12 MxSgA2= 12. 1 Closed 1 1 1 -439.515983425612 -439.457382264990 0.058601160622 -439.705899797698 -0.248517532709 -438.954171095115 0.751728702583 -439.706650416833 -0.752479321717 -439.779575302310 -0.072924885477 -439.781414724383 -0.001839422073 -439.782570761577 -0.001156037194 -439.782663346628 -0.000092585050 -439.782665529523 -0.000002182896 -439.782665940711 -0.000000411188 -439.782665946866 -0.000000006155 -439.782665947761 -0.000000000895 -439.782665947793 -0.000000000032 -439.782665947790 0.000000000003 -439.782665948 15 4.207754359134e+02 -1.932614986372e+03 6.153441938772e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=17064272. IVT= 53554 IEndB= 53554 NGot= 939524096 MDV= 923387587 LenX= 923387587 LenY= 923375910 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= 5671 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 6.54429545e-05 -1.12697620e+00 -4.24152693e-04 1 2 3 4 5 6 7 8 9 10 11 12 35 35 8 8 7 7 6 6 6 6 1 1 0.012079830 0.014095971 0.000010472 -0.012080902 0.014094250 0.000008222 0.077066637 0.003963516 -0.000003277 -0.077066004 0.003955499 0.000002301 -0.003236369 0.005337476 0.000012578 0.003236285 0.005337654 -0.000063934 0.020363568 -0.012673863 -0.000056907 -0.020362847 -0.012675310 -0.000053211 -0.056833823 -0.017752163 0.000069085 0.056834515 -0.017746404 0.000094344 0.003115650 0.007031917 -0.000004376 -0.003116540 0.007031456 -0.000015297 0.077066637 0.024173101 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -439.794601306226 -439.794581434948 0.000019871278 -439.794583296664 -0.000001861717 -439.794638675581 -0.000055378916 -439.794643892025 -0.000005216444 -439.794644159278 -0.000000267253 -439.794644163494 -0.000000004217 -439.794644163542 -0.000000000048 -439.794644163586 -0.000000000044 -439.794644163588 -0.000000000002 -439.794644164 10 4.202598086035e+02 -1.920161320624e+03 6.093926702840e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=17064272. IVT= 53554 IEndB= 53554 NGot= 939524096 MDV= 923387587 LenX= 923387587 LenY= 923375910 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= 5671 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 O O O O O O O O O O O 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 -18.769883 -18.769879 -14.117135 -14.117100 -10.052129 -10.052098 -10.012347 -10.011929 -1.019851 -0.983950 -0.953126 -0.831045 -0.812655 -0.779958 -0.739483 -0.635214 -0.635083 -0.585837 -0.517435 -0.515201 -0.456772 -0.435943 -0.397905 -0.389819 -0.385741 -0.381951 -0.363346 -0.307467 -0.291728 -0.288177 -0.268704 -0.250201 -0.245154 -0.244769 -0.224025 -0.129326 -0.093979 -0.053245 -0.042290 0.008755 0.012976 0.031041 0.035552 0.038783 0.045799 0.064393 0.068748 0.079043 0.098432 0.111857 0.158482 0.188204 0.203186 0.247789 0.249773 0.265745 0.276119 0.307633 0.318311 0.337576 0.345713 0.364050 0.371418 0.392590 0.404936 0.408737 0.412377 0.431664 0.437385 0.454265 0.455961 0.470852 0.480606 0.486932 0.495416 0.576628 0.582133 0.645953 0.701362 0.710900 0.736417 0.751977 0.772185 0.802309 0.816105 0.824985 0.832719 0.881600 0.963463 0.983153 1.030683 1.161757 1.220721 1.397959 1.635408 1.736450 6.807741 8.771555 22.229228 22.474061 22.485137 22.659034 31.345316 31.430984 41.515311 41.561856 29.116870 29.117640 22.046795 22.044693 15.955636 15.958982 15.956431 15.956120 2.094525 2.529312 2.539317 1.165814 2.270705 0.680412 1.096355 1.725771 1.633689 1.649311 1.548356 1.599199 1.282574 1.165276 2.041692 1.499936 1.705282 2.321322 1.182227 1.776210 0.776794 0.770740 1.092664 1.090715 2.419380 2.057224 2.261934 1.775906 1.420477 2.240411 1.626945 1.240934 2.431029 2.290969 0.309607 0.186467 0.640868 0.279957 0.215541 0.483032 1.936855 2.315441 1.268873 1.315014 1.580300 2.785757 1.270140 1.976702 2.080628 1.493240 1.279471 1.359694 1.420467 1.608864 1.442164 1.744356 1.978393 2.340387 1.585672 1.090340 1.333298 1.946791 3.218892 1.010452 3.059988 1.280719 3.530347 2.009122 1.937840 2.539737 1.904987 2.349898 2.661230 2.930574 2.608277 2.838794 2.270694 2.633163 2.767931 2.694711 2.878640 2.957043 3.088257 2.472032 3.591275 3.907928 5.154801 5.267467 3.219077 3.693482 57.403906 57.403288 57.378013 57.372672 80.093860 80.048897 105.845637 105.839809 4.202598086035D+02 PT244.500S 2018-01-27T21:40:56.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 Br Br O O N N C C C C H H 0.146357 0.146357 -0.209898 -0.209899 -0.337778 -0.337779 -0.234965 -0.234965 0.288178 0.288179 0.348106 0.348107 0.00000 -10.05210 -10.01235 -10.01193 -1.01985 -0.98395 -0.95313 -0.83104 -0.81266 -0.77996 -0.73948 -0.63521 -0.63508 -0.58584 -0.51744 -0.51520 -0.45677 -0.43594 -0.39790 -0.38982 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0.00017 0.00686 0.03502 0.00913 -0.00796 -0.01270 -0.00135 0.00351 -0.02537 0.04304 0.05556 0.03236 0.12275 -0.00007 -0.05847 -0.03962 -0.00018 0.05141 0.05048 -0.00002 0.00013 -0.00003 -0.03550 -0.04186 0.00021 0.02092 -0.02462 -0.00004 -0.00017 -0.13764 -0.00035 0.21428 1.21359 -0.62376 -0.00595 0.38336 0.00032 -0.11624 -0.05125 0.00001 -0.69098 -1.30412 -0.27200 -0.03717 0.02684 0.60830 -0.61620 -0.00407 -0.55799 0.44385 -0.16529 0.00121 -0.00115 0.09924 -0.01187 -0.17345 -0.12608 0.75481 -0.20587 0.00363 -0.00018 -0.03035 0.00450 0.32809 0.00017 0.04305 -0.22051 -0.29219 0.00108 0.10363 0.18641 0.57252 -0.51325 0.02027 2.50159 0.00044 -1.61301 0.44109 -0.79468 -1.03214 0.09661 -0.88675 0.24621 0.20899 -1.10027 0.27305 1.41814 -0.08784 -0.01180 -0.46625 0.26419 -0.04322 -0.05867 0.02531 -0.02569 -0.02249 -0.07312 -0.00687 0.01234 -0.00006 -0.00001 0.00014 0.00013 0.00010 0.00012 -0.00017 -0.00010 0.05399 -0.02083 -0.04215 -0.02208 -0.09799 0.01382 0.04920 -0.06822 -0.09934 0.14967 0.07529 -0.17109 0.00002 -0.04124 0.04378 0.00019 -0.03648 0.03113 0.00001 0.00004 -0.00001 -0.01503 0.02926 0.00003 0.01206 0.02724 0.00002 -0.00005 -0.02987 0.00004 -0.04395 0.12587 0.09409 0.00039 0.04431 0.00005 0.01628 -0.00541 -0.00001 0.06728 0.06258 -0.04342 0.06525 -0.05732 0.10476 -0.01427 0.00007 0.08938 -0.02256 -0.05286 -0.00045 -0.00010 -0.01762 0.00003 0.05574 -0.19466 -0.02484 -0.11673 -0.00041 -0.00020 -0.01584 -0.00008 -0.08041 -0.00004 -0.10820 0.02133 -0.02217 0.00054 0.07677 0.08318 0.15847 -0.17777 0.00247 0.36714 -0.00010 0.48281 -0.00476 -0.31393 0.23207 0.33889 -0.08275 -0.57327 0.08487 0.94390 -0.53730 0.21959 0.01017 -0.07838 0.03718 -0.03319 0.00280 -0.00562 -0.00894 0.00493 -0.00759 -0.00615 -0.00157 -0.00322 -0.00045 -0.00005 0.00039 -0.00128 -0.00142 0.00045 0.00112 -0.00017 0.00686 -0.03502 0.00913 -0.00796 0.01270 0.00135 0.00351 -0.02535 -0.04305 0.05556 0.03236 -0.12275 0.00005 -0.05847 0.03962 0.00012 -0.05141 0.05049 0.00004 0.00006 0.00000 -0.03550 0.04186 0.00000 0.02092 0.02462 0.00007 -0.00004 -0.13764 0.00046 -0.21428 1.21358 0.62377 0.00344 0.38339 0.00035 0.11624 -0.05125 -0.00006 0.69098 1.30412 -0.27200 0.03717 0.02683 0.60830 0.61620 0.00388 0.55799 0.44385 0.16529 -0.00106 -0.00054 0.09924 -0.01187 0.17345 -0.12608 -0.75481 -0.20587 -0.00389 0.00002 -0.03035 -0.00318 -0.32810 -0.00012 0.04304 0.22051 0.29219 -0.00063 0.10364 -0.18642 -0.57252 -0.51329 -0.01589 -2.50162 -0.00113 -1.61301 -0.44106 0.79465 -1.03215 0.09660 0.88675 0.24621 -0.20899 1.10027 0.27305 -1.41813 -0.08787 0.01180 -0.46625 -0.26419 -0.04322 0.05867 0.02531 0.02568 -0.02249 0.07312 -0.00687 -0.01234 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 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 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 1.21741 0.79532 1.24994 1.04879 1.34440 0.39302 0.24830 0.52101 0.00872 0.01490 0.01545 1.21741 0.79532 1.24988 1.04885 1.34440 0.39298 0.24833 0.52101 0.00872 0.01490 0.01545 1.13255 0.85912 0.97655 0.86856 1.01888 1.29810 1.05060 0.20442 0.44921 0.37977 1.13255 0.85912 0.97655 0.86856 1.01889 1.29810 1.05060 0.20443 0.44920 0.37977 1.15918 0.83114 0.83315 0.70769 0.86323 1.01165 1.21272 0.06758 0.18029 0.45403 1.15918 0.83114 0.83315 0.70769 0.86323 1.01165 1.21272 0.06757 0.18030 0.45403 1.17452 0.81395 0.74324 0.70795 0.89618 0.82004 0.81391 -0.06082 0.04182 0.26496 1.17452 0.81395 0.74324 0.70795 0.89617 0.82005 0.81391 -0.06082 0.04183 0.26496 1.17446 0.81416 0.78976 0.15814 0.87258 0.85481 0.78740 0.06601 0.05006 0.15575 1.17446 0.81416 0.78976 0.15814 0.87257 0.85482 0.78740 0.06600 0.05007 0.15575 0.48180 0.16362 0.48180 0.16362 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 Br Br O O N N C C C C H H 0.142742 0.142742 -0.237754 -0.237755 -0.320672 -0.320672 -0.215763 -0.215763 0.276866 0.276866 0.354583 0.354583 0.00000 6.88093518e-05 -1.25177428e+00 2.86894188e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0002 -3.1817 0.0007 3.1817 -96.4129 -56.4628 -75.5236 -0.0022 0.0029 0.0023 -20.2798 19.6703 0.6095 -0.0022 0.0029 0.0023 0.0055 -149.9225 0.0177 0.0063 -20.7223 0.0128 0.0027 -40.5955 -0.0198 -0.0041 -1578.6530 -1101.0573 -87.7956 -0.0221 0.0442 -0.0024 0.1005 0.0302 0.0807 -387.7493 -240.7019 -243.2881 0.0105 0.0180 0.0004 0 -439.7946442 4.471E-9 2.914E-4 -15.0775479,14.6243915,0.4531564,-0.0016006,0.0021874,0.0017418 C01 [X(C4H2Br2N2O2)] 0.0000688 -1.2517743 0.0002869 @ -0.000181206 -0.000232338 -0.000002742 0.000181208 -0.000232316 -0.000001491 0.000297899 0.000070362 0.000105170 -0.000297868 0.000070345 0.000091860 0.000462801 -0.000425527 0.000079097 -0.000462769 -0.000425568 0.000051486 0.000616971 0.000317353 0.000079976 -0.000617008 0.000317256 0.000069231 -0.000597851 0.000119376 -0.000257544 0.000597853 0.000119428 -0.000219358 0.000009204 0.000150807 0.000000169 -0.000009234 0.000150822 0.000004145 267.86299999999994 AuxInfo=1/0/N:7,8,9,10,1,2,5,6,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,9.1,10.1/rA:12BrBrO1O1NNC3C3C3C3HH/rB:;;;;s5;s1;s2s7;s3s5s7;s4s6s8;s5;s6;/rC:;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000248192 EM64L-G09RevD.01 27-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 30 C1[X(C4H2Br2N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 267.86299999999994 0 1 AuxInfo=1/0/N:7,8,9,10,1,2,5,6,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,9.1,10.1/rA:12BrBrO1O1NNC3C3C3C3HH/rB:;;;;s5;s1;s2s7;s3s5s7;s4s6s8;s5;s6;/rC:;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7443.inp" -scrdir="/scratch/" chk=000248192-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 000248192 1 2 3 4 5 6 7 8 9 10 11 12 79 79 16 16 14 14 12 12 12 12 1 1 78.9183361 78.9183361 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 3 3 0 0 2 2 0 0 0 0 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| 0.000617 0.000291 0.002333 0.001100 0.000450 0.000300 0.001800 0.001200 NO YES NO YES -2.955224e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 450.7141821509 106 238 106 35 35 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 0 267.86299999999994 AuxInfo=1/0/N:7,8,9,10,1,2,5,6,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,9.1,10.1/rA:12BrBrO1O1NNC3C3C3C3HH/rB:;;;;s5;s1;s2s7;s3s5s7;s4s6s8;s5;s6;/rC:;;;;;;;;;;;; 0.000000 3.507508 0.000000 3.116547 5.384489 0.000000 5.384490 3.116550 5.496737 0.000000 4.157734 4.712533 2.309094 3.611664 0.000000 4.712533 4.157735 3.611664 2.309094 1.403051 0.000000 1.925342 2.921384 2.463106 3.692195 2.418838 2.789598 0.000000 2.921384 1.925343 3.692194 2.463106 2.789598 2.418837 1.376345 0.000000 2.882691 4.330876 1.261931 4.238356 1.395411 2.475065 1.498913 2.519122 0.000000 4.330876 2.882692 4.238357 1.261931 2.475065 1.395411 2.519123 1.498914 2.978348 0.000000 4.963088 5.733354 2.525875 4.392245 1.022722 2.083677 3.360957 3.811699 2.082558 3.366475 0.000000 5.733353 4.963089 4.392245 2.525875 2.083676 1.022722 3.811699 3.360957 3.366474 2.082558 2.348988 0.000000 C4H2Br2N2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 267.86299999999994 AuxInfo=1/0/N:7,8,9,10,1,2,5,6,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,9.1,10.1/rA:12BrBrO1O1NNC3C3C3C3HH/rB:;;;;s5;s1;s2s7;s3s5s7;s4s6s8;s5;s6;/rC:;;;;;;;;;;;; 0.7803530 0.6252836 0.3471324 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= 1953 NPrTT= 9777 LenC2= 1905 LenP2D= 7178. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 106 RedAO= T EigKep= 1.48D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 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= 104 104 104 104 104 MxSgAt= 12 MxSgA2= 12. 1 Closed 1 1 1 -439.516798699588 -439.397681294795 0.119117404792 -439.719666723097 -0.321985428302 -439.752241172814 -0.032574449717 -439.791869155072 -0.039627982258 -439.793658843626 -0.001789688555 -439.794522610270 -0.000863766644 -439.794623599195 -0.000100988924 -439.794637186912 -0.000013587717 -439.794643255549 -0.000006068637 -439.794644160693 -0.000000905144 -439.794644161752 -0.000000001059 -439.794644162572 -0.000000000820 -439.794644162586 -0.000000000013 -439.794644162585 0.000000000001 -439.794644163 15 4.202598076580e+02 -1.920161287812e+03 6.093926538405e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=17064440. IVT= 53722 IEndB= 53722 NGot= 939524096 MDV= 923387419 LenX= 923387419 LenY= 923375742 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= 5671 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= 939523866 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=17042031. 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= 5671 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. 36 vectors produced by pass 0 Test12= 6.37D-15 2.56D-09 XBig12= 4.92D+02 1.59D+01. AX will form 36 AO Fock derivatives at one time. 36 vectors produced by pass 1 Test12= 6.37D-15 2.56D-09 XBig12= 2.20D+02 3.36D+00. 36 vectors produced by pass 2 Test12= 6.37D-15 2.56D-09 XBig12= 1.70D+00 5.03D-01. 36 vectors produced by pass 3 Test12= 6.37D-15 2.56D-09 XBig12= 5.66D-03 1.52D-02. 35 vectors produced by pass 4 Test12= 6.37D-15 2.56D-09 XBig12= 2.36D-06 2.90D-04. 12 vectors produced by pass 5 Test12= 6.37D-15 2.56D-09 XBig12= 6.09D-10 5.07D-06. 2 vectors produced by pass 6 Test12= 6.37D-15 2.56D-09 XBig12= 1.45D-13 7.94D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 193 with 39 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 97.22 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 139.491 0.000 117.359 0.003 0.009 34.820 352.873 0.000 219.229 0.007 0.018 48.290 (Enter /mnt/data/applications/G09/g09/l716.exe) PT292.100S 2018-01-27T21:42:24.000+01:00 -18.76988 -18.76988 -14.11714 -14.11710 -10.05213 -10.05210 -10.01235 -10.01193 -1.01985 -0.98395 -0.95313 -0.83104 -0.81266 -0.77996 -0.73948 -0.63521 -0.63508 -0.58584 -0.51744 -0.51520 -0.45677 -0.43594 -0.39790 -0.38982 -0.38574 -0.38195 -0.36335 -0.30747 -0.29173 -0.28818 -0.26870 -0.25020 -0.24515 -0.24477 -0.22403 -0.12933 -0.09398 -0.05324 -0.04229 0.00876 0.01298 0.03104 0.03555 0.03878 0.04580 0.06439 0.06875 0.07904 0.09843 0.11186 0.15848 0.18820 0.20319 0.24779 0.24977 0.26574 0.27612 0.30763 0.31831 0.33758 0.34571 0.36405 0.37142 0.39259 0.40494 0.40874 0.41238 0.43166 0.43738 0.45427 0.45596 0.47085 0.48061 0.48693 0.49542 0.57663 0.58213 0.64595 0.70136 0.71090 0.73642 0.75198 0.77219 0.80231 0.81610 0.82499 0.83272 0.88160 0.96346 0.98315 1.03068 1.16176 1.22072 1.39796 1.63541 1.73645 6.80774 8.77156 22.22923 22.47406 22.48514 22.65903 31.34532 31.43098 41.51531 41.56186 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 Br Br O O N N C C C C H H 0.142742 0.142742 -0.237755 -0.237754 -0.320673 -0.320672 -0.215763 -0.215764 0.276866 0.276866 0.354583 0.354583 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 Br Br O O N N C C C C 0.142742 0.142742 -0.237755 -0.237754 0.033910 0.033910 -0.215763 -0.215764 0.276866 0.276866 0.00000 -1.53830027e-06 1.25177333e+00 2.86841354e-04 1.39490962e+02 -1.14835865e-05 1.17359298e+02 2.55269792e-03 8.73072585e-03 3.48202725e+01 -2.2089 -0.0005 -0.0003 0.0002 1.4984 7.0041 53.6578 94.1079 128.8635 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 53.6453 94.1067 128.8635 194.0862 209.3977 219.3137 271.3723 280.1741 314.8711 427.5540 485.2865 490.6155 541.6944 555.1507 676.4543 686.1782 711.0466 829.1745 879.6927 1029.9969 1104.1116 1258.3177 1305.2729 1380.5135 1455.6758 1528.5556 1614.5667 1632.0442 3545.5312 3554.7375 14.5749 10.3907 59.6046 21.2141 9.5496 7.1731 18.5741 20.2315 1.3517 11.0922 3.7313 12.6995 5.7762 1.2264 9.9301 8.3572 11.5224 9.3071 9.8796 5.9854 3.4021 4.4435 11.2800 1.4147 1.9236 12.1228 5.4047 7.5798 1.0798 1.0799 0.0247 0.0542 0.5832 0.4708 0.2467 0.2033 0.8059 0.9357 0.0790 1.1947 0.5177 1.8010 0.9986 0.2227 2.6772 2.3184 3.4323 3.7701 4.5045 3.7412 2.4435 4.1453 11.3231 1.5886 2.4016 16.6884 8.3011 11.8952 7.9977 8.0397 0.0000 11.8001 0.1707 1.8589 0.0002 7.3680 0.0011 0.7533 0.0001 17.5582 0.0003 19.1357 1.3108 222.6079 7.2948 78.6594 0.0000 18.8465 63.2191 153.8474 72.4999 7.6487 17.3492 0.0007 12.6920 96.5254 625.3697 42.6572 14.7242 166.3477 35 35 8 8 7 7 6 6 6 6 1 1 0.00 0.00 0.19 0.00 0.00 -0.19 0.00 0.00 -0.48 0.00 0.00 0.48 0.00 0.00 -0.10 0.00 0.00 0.10 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.19 0.00 0.00 0.19 0.00 0.00 -0.43 0.00 0.00 0.43 0.00 0.00 -0.03 0.00 0.00 -0.03 0.00 0.00 0.43 0.00 0.00 0.43 0.00 0.00 -0.37 0.00 0.00 -0.37 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