Gaussian 09 GINC-KIMIK2132 CBGUSER 000078369 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 181.97759999999994 0 1 AuxInfo=1/0/N:9,8,7,6,5,1,4,2,3/CRV:1.3,2.3,3.3,4.3,5.3,9.2/rA:15BrNN2NC3C3C3C3C3HHHHHH/rB:;;;s2;s4s5;s1s5;s3s6;s3s7;s8;s9;s2;s2;s4;s4;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-511.inp" -scrdir="/scratch/" chk=000078369.chk nprocshared=8 mem=31GB #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 000078369 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 79 14 14 14 12 12 12 12 12 1 1 1 1 1 1 78.9183361 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 2 2 0 0 0 0 0 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 (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 1 2 2 2 3 3 4 4 4 5 5 6 7 8 9 7 5 12 13 8 9 6 14 15 6 7 8 9 10 11 1.8913 1.4148 1.0118 1.0093 1.3519 1.3518 1.407 1.0094 1.0117 1.3906 1.3904 1.3855 1.3855 1.086 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 12 8 6 6 14 2 2 6 4 4 5 1 1 5 3 3 6 3 3 7 2 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 12 13 13 9 14 15 15 6 7 7 5 8 8 5 9 9 6 10 10 7 11 11 119.2213 121.3644 119.4143 116.3695 121.2957 119.5918 119.111 119.5999 120.6694 119.7307 122.0091 120.0803 117.9105 122.8748 119.2189 117.9062 124.0379 114.5273 121.4348 124.0451 114.2551 121.6998 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 13 13 9 9 8 8 14 14 15 15 2 2 7 7 2 2 6 6 4 4 5 5 1 1 5 5 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 5 5 5 5 8 8 9 9 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 6 7 6 7 6 10 7 11 5 8 5 8 4 8 4 8 1 9 1 9 3 10 3 10 3 11 3 11 -179.9664 0.048 -0.0552 179.9592 -0.0059 -179.9763 -0.0114 -179.9955 0.3041 -179.7839 179.855 -0.233 -0.0727 -179.9865 179.9131 -0.0007 -0.0335 179.9708 179.9809 -0.0148 -179.9038 0.0646 0.0117 179.9802 -179.9741 0.0088 0.0217 -179.9953 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 75 100 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 15 15 15 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= 2145 NPrTT= 10777 LenC2= 2109 LenP2D= 7966. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 103 RedAO= T EigKep= 1.13D-03 NBF= 103 NBsUse= 103 1.00D-06 EigRej= -1.00D+00 NBFU= 103 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 75 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01488 0.01496 0.01592 0.01599 0.01980 0.02040 0.02224 0.02248 0.02270 0.02293 0.02297 0.02316 0.12544 0.16000 0.16000 0.16008 0.16029 0.16076 0.16617 0.21759 0.23359 0.24168 0.25000 0.25389 0.28860 0.35277 0.35351 0.42322 0.43938 0.44416 0.45646 0.45682 0.46072 0.46111 0.46707 0.48257 0.49983 0.53710 0.55645 RFO step: Lambda=-2.69329355D-06. 1 2 3 0.00191176 0.00000219 0.00000000 0.00000204 0.00000028 0.00000028 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 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 3.73437 2.62629 1.92421 1.91475 2.57708 2.57251 2.64600 1.91468 1.91984 2.72375 2.68527 2.67932 2.66231 2.07474 2.06701 2.07762 2.14614 2.05942 2.05516 2.15941 2.07983 2.04392 2.12918 2.12970 2.02430 2.11854 2.10580 2.05884 2.07330 2.07651 2.13338 2.17710 2.02320 2.08288 2.11759 2.05216 2.11343 -3.14134 0.00048 0.00353 -3.13783 -0.00021 3.14127 0.00042 -3.14128 0.00772 -3.13427 3.14144 -0.00056 0.00059 -3.14060 -3.14121 0.00077 -0.00047 3.14078 3.14134 -0.00060 3.14158 0.00010 -0.00041 3.14130 3.14124 -0.00024 -0.00001 -3.14149 0.00017 0.00035 -0.00008 0.00006 -0.00018 0.00008 0.00023 0.00009 -0.00008 -0.00027 -0.00012 -0.00035 -0.00036 -0.00007 -0.00004 0.00003 -0.00009 0.00006 -0.00003 -0.00015 0.00012 0.00003 -0.00052 0.00053 -0.00001 -0.00017 0.00011 0.00006 0.00028 -0.00031 0.00002 0.00000 -0.00002 0.00002 -0.00005 -0.00012 0.00017 0.00000 0.00000 0.00004 0.00004 0.00000 -0.00001 0.00001 0.00000 0.00004 0.00004 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00005 0.00002 0.00000 0.00001 0.00002 0.00001 0.00001 0.00000 0.00000 -0.00002 0.00003 0.00002 0.00003 0.00000 0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00002 0.00003 -0.00002 -0.00001 0.00004 0.00000 0.00001 -0.00001 0.00004 0.00000 -0.00004 0.00000 -0.00001 0.00001 0.00002 -0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 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 0.00148 0.00066 -0.00015 0.00006 -0.00045 0.00015 0.00049 0.00015 -0.00017 -0.00025 -0.00047 -0.00087 -0.00093 -0.00019 -0.00017 0.00025 -0.00043 0.00018 0.00002 -0.00086 0.00093 -0.00008 -0.00173 0.00211 -0.00038 -0.00054 0.00032 0.00022 0.00073 -0.00121 0.00048 -0.00002 0.00003 -0.00001 -0.00033 -0.00063 0.00096 0.00019 0.00010 0.00309 0.00300 -0.00007 -0.00025 0.00027 0.00018 0.00280 0.00277 0.00071 0.00068 0.00039 0.00042 0.00047 0.00050 -0.00006 -0.00025 -0.00014 -0.00033 -0.00030 -0.00012 -0.00033 -0.00015 -0.00025 -0.00016 -0.00006 0.00003 0.00142 0.00068 -0.00015 0.00006 -0.00043 0.00015 0.00050 0.00015 -0.00017 -0.00027 -0.00044 -0.00085 -0.00090 -0.00019 -0.00016 0.00024 -0.00045 0.00019 0.00002 -0.00087 0.00091 -0.00005 -0.00175 0.00209 -0.00034 -0.00054 0.00033 0.00021 0.00078 -0.00121 0.00044 -0.00002 0.00002 0.00000 -0.00031 -0.00066 0.00097 0.00019 0.00010 0.00308 0.00299 -0.00007 -0.00025 0.00026 0.00018 0.00279 0.00276 0.00070 0.00068 0.00039 0.00042 0.00047 0.00050 -0.00006 -0.00025 -0.00014 -0.00033 -0.00030 -0.00012 -0.00033 -0.00014 -0.00025 -0.00016 -0.00006 0.00003 3.73580 2.62697 1.92405 1.91482 2.57664 2.57267 2.64650 1.91483 1.91967 2.72348 2.68483 2.67846 2.66141 2.07455 2.06685 2.07787 2.14569 2.05961 2.05518 2.15854 2.08074 2.04387 2.12742 2.13180 2.02396 2.11800 2.10613 2.05906 2.07407 2.07530 2.13381 2.17708 2.02322 2.08289 2.11728 2.05151 2.11440 -3.14115 0.00058 0.00661 -3.13484 -0.00028 3.14102 0.00068 -3.14110 0.01051 -3.13151 -3.14104 0.00012 0.00099 -3.14019 -3.14074 0.00127 -0.00053 3.14053 3.14120 -0.00093 3.14128 -0.00001 -0.00074 3.14116 3.14099 -0.00040 -0.00007 -3.14146 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000526 0.000151 0.006305 0.001912 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.685491e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 2 2 2 3 3 4 4 4 5 5 6 7 8 9 7 5 12 13 8 9 6 14 15 6 7 8 9 10 11 1.9761 1.3898 1.0182 1.0132 1.3637 1.3613 1.4002 1.0132 1.0159 1.4413 1.421 1.4178 1.4088 1.0979 1.0938 -DE/DX = 0.0002|-DE/DX = 0.0004|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = -0.0004|-DE/DX = -0.0001|-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 5 5 12 8 6 6 14 2 2 6 4 4 5 1 1 5 3 3 6 3 3 7 2 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 12 13 13 9 14 15 15 6 7 7 5 8 8 5 9 9 6 10 10 7 11 11 119.039 122.9647 117.996 117.7518 123.725 119.1654 117.1082 121.993 122.023 115.9841 121.3835 120.6534 117.9631 118.7911 118.9755 122.2334 124.7387 115.9208 119.3405 121.329 117.5803 121.0907 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0005|-DE/DX = 0.0005|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = -0.0003|-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 = 0.0002 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 12 12 13 13 9 9 8 8 14 14 15 15 2 2 7 7 2 2 6 6 4 4 5 5 1 1 5 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 5 5 5 5 8 8 9 9 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 6 7 6 7 6 10 7 11 5 8 5 8 4 8 4 8 1 9 1 9 3 10 3 10 3 11 3 -179.9853 0.0277 0.2024 -179.7846 -0.012 179.9814 0.024 -179.9821 0.4426 -179.5807 -180.009 -0.0322 0.034 -179.9434 -179.9783 0.0443 -0.0269 179.9534 179.9854 -0.0343 179.9991 0.0059 -0.0233 179.9834 179.9799 -0.0137 -0.0003 -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|-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 0 181.97759999999994 AuxInfo=1/0/N:9,8,7,6,5,1,4,2,3/CRV:1.3,2.3,3.3,4.3,5.3,9.2/rA:15BrNN2NC3C3C3C3C3HHHHHH/rB:;;;s2;s4s5;s1s5;s3s6;s3s7;s8;s9;s2;s2;s4;s4;/rC:;;;;;;;;;;;;;;; 0.000000 3.160582 0.000000 4.132202 4.209952 0.000000 5.338221 2.835469 3.684143 0.000000 2.892234 1.414795 2.795199 2.446986 0.000000 4.179553 2.424658 2.417402 1.407036 1.390597 0.000000 1.891305 2.437547 2.417510 3.707860 1.390394 2.405134 0.000000 4.617923 3.677051 1.351879 2.419373 2.378428 1.385459 2.728701 0.000000 2.838143 3.685168 1.351842 4.134594 2.378258 2.728539 1.385526 2.297493 0.000000 5.701060 4.578553 2.055677 2.672930 3.379377 2.160596 3.813485 1.085972 3.257501 0.000000 2.969708 4.592774 2.052594 5.218156 3.380872 3.813162 2.163443 3.255531 1.086023 4.102520 0.000000 2.678894 1.011783 4.790874 3.847107 2.103089 3.333798 2.636579 4.477932 4.009423 5.448555 4.755453 0.000000 4.163449 1.009323 4.808372 2.519159 2.122935 2.649854 3.354601 4.023541 4.497897 4.763104 5.471132 1.745141 0.000000 5.454965 2.533897 4.520965 1.009426 2.687204 2.115244 4.066187 3.338303 4.760673 3.679525 5.842003 3.503632 1.891962 0.000000 6.231934 3.846847 3.971174 1.011698 3.350878 2.099804 4.503309 2.620549 4.693321 2.441625 5.747911 4.858331 3.491343 1.742452 0.000000 2.3093692 0.7464877 0.5641350 -9.94932 -9.92033 -9.92008 -0.88700 -0.84897 -0.83285 -0.77948 -0.71003 -0.67733 -0.58223 -0.57904 -0.52160 -0.49300 -0.47451 -0.45027 -0.42589 -0.39500 -0.39162 -0.38610 -0.33431 -0.30939 -0.30309 -0.26919 -0.26426 -0.20643 -0.19762 -0.17691 -0.03643 -0.03526 -0.02388 0.00878 0.04046 0.05085 0.05612 0.08610 0.11301 0.11416 0.13281 0.15412 0.17568 0.18398 0.19942 0.21908 0.22998 0.25507 0.28082 0.28368 0.29704 0.31876 0.33480 0.34836 0.37125 0.37535 0.38561 0.39721 0.40679 0.41539 0.42667 0.43989 0.45029 0.45866 0.47621 0.48369 0.49235 0.52151 0.55685 0.58468 0.63189 0.65505 0.66209 0.67397 0.71401 0.73606 0.76845 0.84788 0.87545 0.92561 0.94405 0.96922 1.00801 1.01478 1.07233 1.12669 1.15326 1.17963 1.27401 1.38848 1.46324 1.46880 8.14401 22.28318 22.56285 22.60868 22.66404 22.74575 31.47210 31.49895 31.53298 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 O|O|O|O|O|O|O|O|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 -14.02168 -14.01990 -13.98542 -9.96574 -9.95512 -9.94932 -9.92033 -9.92008 -0.88700 -0.84897 -0.83285 -0.77948 -0.71003 -0.67733 -0.58223 -0.57904 -0.52160 -0.49300 -0.47451 -0.45027 -0.42589 -0.39500 -0.39162 -0.38610 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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 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S 1.21216 0.80026 0.97913 1.33507 1.36342 0.19896 0.50115 0.54720 0.00979 0.02066 0.02409 1.15902 0.83142 0.80818 0.76390 0.98741 0.93946 1.22785 0.21790 0.19152 0.57672 1.15978 0.83032 0.89368 0.72952 0.93065 1.14724 0.84852 -0.10906 0.28118 0.29108 1.15899 0.83146 0.80605 0.75760 0.95533 0.96293 1.24347 0.21230 0.18990 0.58572 1.17430 0.81406 0.76558 0.23683 0.94440 0.83062 0.83512 -0.21828 -0.04375 0.17129 1.17427 0.81402 0.76268 0.27701 0.86162 0.92152 0.83930 -0.08452 -0.10160 0.19543 1.17431 0.81397 0.73167 0.72337 0.79156 0.94114 0.88534 -0.13432 0.07927 0.30424 1.17426 0.81416 0.75585 0.49223 0.92747 0.90065 0.81425 0.17538 0.17712 0.24335 1.17433 0.81414 0.76219 0.46871 0.90646 0.92352 0.79323 0.16554 0.13984 0.21035 0.52109 0.24040 0.51917 0.22445 0.48988 0.19154 0.50304 0.20315 0.50318 0.20426 0.49431 0.19012 -2.5673 4.9158 -0.0133 5.5459 -52.1474 -58.2658 -66.7157 -3.9306 0.0332 -0.0259 6.8956 0.7771 -7.6727 -3.9306 0.0332 -0.0259 -109.4234 33.1629 0.0057 -25.3693 1.2576 -0.0877 -24.0991 -9.4714 -0.0451 0.0445 -1142.8901 -601.3241 -77.3085 -30.9508 0.2308 -68.8501 -0.0934 -0.0113 0.0115 -279.5365 -247.8483 -132.4314 -0.1213 0.0740 -9.0701 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 181.97759999999994 AuxInfo=1/0/N:9,8,7,6,5,1,4,2,3/CRV:1.3,2.3,3.3,4.3,5.3,9.2/rA:15BrNN2NC3C3C3C3C3HHHHHH/rB:;;;s2;s4s5;s1s5;s3s6;s3s7;s8;s9;s2;s2;s4;s4;/rC:;;;;;;;;;;;;;;; 0.000000 3.158556 0.000000 4.220271 4.264458 0.000000 5.415272 2.906893 3.723950 0.000000 2.937546 1.389771 2.874828 2.477911 0.000000 4.265104 2.476194 2.464469 1.400202 1.441348 0.000000 1.976144 2.458662 2.415033 3.730359 1.420985 2.427209 0.000000 4.704088 3.740248 1.363730 2.448500 2.450352 1.417833 2.728852 0.000000 2.930418 3.752499 1.361314 4.204500 2.477811 2.805825 1.408833 2.332774 0.000000 5.800881 4.643590 2.091442 2.681134 3.449511 2.177418 3.826323 1.097903 3.308150 0.000000 3.036132 4.640862 2.104381 5.297747 3.469218 3.899524 2.184667 3.316684 1.093814 4.188777 0.000000 2.638659 1.018246 4.832096 3.924347 2.083773 3.387267 2.656210 4.533452 4.058956 5.509550 4.776504 0.000000 4.157587 1.013244 4.898846 2.636789 2.119096 2.730253 3.388706 4.128090 4.591492 4.870479 5.545563 1.741292 0.000000 5.568597 2.651054 4.586154 1.013207 2.740927 2.136000 4.135842 3.386151 4.868432 3.693774 5.954326 3.634244 2.051622 0.000000 6.311388 3.922085 4.001580 1.015936 3.388965 2.092646 4.519313 2.639213 4.752439 2.434792 5.823232 4.939003 3.617566 1.731130 0.000000 2.2344948 0.7215893 0.5454472 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= 103 103 103 103 103 MxSgAt= 15 MxSgA2= 15. 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 15 15 15 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 15 15 15 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 15 15 15 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= 2145 NPrTT= 10777 LenC2= 2109 LenP2D= 7922. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 103 RedAO= T EigKep= 1.15D-03 NBF= 103 NBsUse= 103 1.00D-06 EigRej= -1.00D+00 NBFU= 103 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= 103 103 103 103 103 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 1 1 -371.152275812352 -371.171807345335 -0.019531532983 -371.252402205940 -0.080594860605 -370.872089607415 0.380312598525 -371.237714409648 -0.365624802233 -371.285920845670 -0.048206436021 -371.286300457713 -0.000379612043 -371.286351869911 -0.000051412198 -371.286358482357 -0.000006612446 -371.286359206546 -0.000000724188 -371.286359256226 -0.000000049680 -371.286359259013 -0.000000002787 -371.286359259166 -0.000000000154 -371.286359259185 -0.000000000019 -371.286359259186 -0.000000000001 -371.286359259 15 3.611348588072e+02 -1.667023162593e+03 5.310270751465e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=15329624. IVT= 51849 IEndB= 51849 NGot= 4160749568 MDV= 4146351674 LenX= 4146351674 LenY= 4146340624 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= 5356 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -1.01006927e+00 1.93403256e+00 -5.24848716e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 35 7 7 7 6 6 6 6 6 1 1 1 1 1 1 0.022509975 0.010470234 0.000006364 -0.003630081 -0.017130899 -0.000018318 -0.000014598 -0.005170487 0.000002822 0.010110313 -0.001518969 -0.000047391 0.020500980 0.060489189 -0.000002447 -0.037785266 0.006398861 0.000089778 -0.009462136 -0.013478887 -0.000007055 -0.007294174 -0.021276148 0.000004996 0.009670837 -0.027273156 -0.000022434 -0.008774874 -0.000170263 -0.000012604 0.007727244 -0.001600311 0.000007963 0.003556379 0.002914972 0.000001668 0.000792043 0.004480746 0.000017607 -0.005276769 0.002852582 -0.000025226 -0.002629871 0.000012539 0.000004276 0.060489189 0.013695607 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -371.295268604096 -371.295300189776 -0.000031585680 -371.295293668934 0.000006520842 -371.295302780328 -0.000009111395 -371.295303001722 -0.000000221394 -371.295303051759 -0.000000050037 -371.295303055281 -0.000000003522 -371.295303055814 -0.000000000533 -371.295303055912 -0.000000000098 -371.295303055919 -0.000000000006 -371.295303056 10 3.606825735739e+02 -1.654953889836e+03 5.252636775009e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=15328902. IVT= 51849 IEndB= 51849 NGot= 4160749568 MDV= 4146351674 LenX= 4146351674 LenY= 4146340624 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= 5356 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 O O O O O O O O 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 -14.028372 -14.024548 -13.989878 -9.974084 -9.963779 -9.955675 -9.927338 -9.926366 -0.882276 -0.847585 -0.837747 -0.762050 -0.701962 -0.672540 -0.580269 -0.576840 -0.521656 -0.492383 -0.477698 -0.455459 -0.419660 -0.395974 -0.381083 -0.379159 -0.334328 -0.305269 -0.304004 -0.264684 -0.264314 -0.206498 -0.198744 -0.175726 -0.051142 -0.039278 -0.029165 0.006595 0.039739 0.052634 0.054969 0.081796 0.101217 0.108355 0.126667 0.139632 0.163351 0.176865 0.199464 0.217545 0.226038 0.250198 0.273096 0.280614 0.294854 0.317928 0.333478 0.348890 0.361538 0.376443 0.378663 0.387070 0.404052 0.404423 0.423171 0.431183 0.451485 0.454194 0.474462 0.483125 0.494498 0.510939 0.552030 0.556720 0.611653 0.638467 0.655850 0.667136 0.705770 0.734964 0.764361 0.839863 0.869613 0.907002 0.942046 0.955329 0.998453 1.000385 1.042782 1.138347 1.141155 1.171052 1.262480 1.393945 1.449273 1.460818 7.740711 22.283946 22.558857 22.598091 22.642392 22.703203 31.468633 31.488317 31.526983 22.046756 22.047429 22.046786 15.956832 15.956421 15.956013 15.955161 15.954989 1.753251 1.915928 1.927687 0.900735 1.668008 1.610270 1.663668 1.470326 1.396522 1.363991 1.479642 1.617861 1.504725 1.446379 1.137429 1.041233 1.369439 1.359636 1.126487 0.767290 1.096013 1.316871 1.874050 1.613461 1.473883 1.685951 1.677613 1.225486 0.551385 0.227030 0.329650 1.210999 1.991967 1.217462 1.435579 1.447026 1.729586 1.379174 1.691444 1.047037 1.252502 1.107603 1.275887 1.322779 1.235561 1.307475 1.440569 1.375453 2.535479 2.305453 2.046039 1.784951 2.071204 1.729268 2.497834 1.985980 1.569824 1.245309 1.746015 1.848953 1.788473 2.309704 1.959401 2.801378 2.721800 2.645503 2.030627 2.278650 2.386591 2.161330 2.491069 2.952921 2.490250 3.177338 2.825664 2.913909 3.036363 2.794402 2.752646 2.827468 2.716281 2.884414 2.629522 3.501097 3.609777 3.826188 3.442568 57.406690 57.404553 57.401648 57.390826 57.379904 80.071190 80.069799 80.069603 3.606825735739D+02 PT308.200S 2017-06-13T11:17:37.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Br N N N C C C C C H H H H H H 0.008110 -0.703367 -0.002902 -0.703755 0.489841 0.340259 -0.310557 -0.474716 -0.358310 0.238506 0.256384 0.318577 0.293808 0.292551 0.315570 0.00000 -9.95568 -9.92734 -9.92637 -0.88228 -0.84758 -0.83775 -0.76205 -0.70196 -0.67254 -0.58027 -0.57684 -0.52166 -0.49238 -0.47770 -0.45546 -0.41966 -0.39597 -0.38108 -0.37916 -0.33433 -0.30527 -0.30400 -0.26468 -0.26431 -0.20650 -0.19874 -0.17573 -0.05114 -0.03928 -0.02917 0.00659 0.03974 0.05263 0.05497 0.08180 0.10122 0.10836 0.12667 0.13963 0.16335 0.17686 0.19946 0.21755 0.22604 0.25020 0.27310 0.28061 0.29485 0.31793 0.33348 0.34889 0.36154 0.37644 0.37866 0.38707 0.40405 0.40442 0.42317 0.43118 0.45149 0.45419 0.47446 0.48312 0.49450 0.51094 0.55203 0.55672 0.61165 0.63847 0.65585 0.66714 0.70577 0.73496 0.76436 0.83986 0.86961 0.90700 0.94205 0.95533 0.99845 1.00039 1.04278 1.13835 1.14116 1.17105 1.26248 1.39394 1.44927 1.46082 7.74071 22.28395 22.55886 22.59809 22.64239 22.70320 31.46863 31.48832 31.52698 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 O|O|O|O|O|O|O|O|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 -14.02837 -14.02455 -13.98988 -9.97408 -9.96378 -9.95568 -9.92734 -9.92637 -0.88228 -0.84758 -0.83775 -0.76205 -0.70196 -0.67254 -0.58027 -0.57684 -0.52166 -0.49238 -0.47770 -0.45546 -0.41966 -0.39597 -0.38108 -0.37916 -0.33433 -0.30527 -0.30400 -0.26468 -0.26431 -0.20650 -0.19874 -0.17573 -0.05114 -0.03928 -0.02917 0.00659 0.03974 0.05263 0.05497 0.08180 0.10122 0.10836 0.12667 0.13963 0.16335 0.17686 0.19946 0.21755 0.22604 0.25020 0.27310 0.28061 0.29485 0.31793 0.33348 0.34889 0.36154 0.37644 0.37866 0.38707 0.40405 0.40442 0.42317 0.43118 0.45149 0.45419 0.47446 0.48312 0.49450 0.51094 0.55203 0.55672 0.61165 0.63847 0.65585 0.66714 0.70577 0.73496 0.76436 0.83986 0.86961 0.90700 0.94205 0.95533 0.99845 1.00039 1.04278 1.13835 1.14116 1.17105 1.26248 1.39394 1.44927 1.46082 7.74071 22.28395 22.55886 22.59809 22.64239 22.70320 31.46863 31.48832 31.52698 -0.00005 -0.00005 -0.00003 -0.00030 -0.00031 0.00030 -0.00011 -0.00024 0.04448 -0.00597 -0.05904 0.48857 -0.20927 0.23455 -0.00029 -0.14291 0.00014 -0.05481 -0.07119 0.04143 -0.02518 0.00733 0.11464 0.00009 0.04109 0.00004 0.00001 -0.00926 0.00019 0.00003 0.01575 -0.00006 -0.19720 0.00023 0.00019 0.00860 0.00651 0.00003 -0.01386 0.02628 0.00029 -0.06481 0.03025 0.02819 -0.01809 -0.04445 0.04554 -0.09902 0.02448 0.02381 -0.00861 -0.00005 0.09620 -0.13688 0.00038 0.00004 -0.03673 -0.00673 0.03867 0.09447 0.03418 0.02090 -0.00638 0.07005 0.00007 -0.00006 -0.04933 -0.00286 0.00057 -0.03044 0.00005 -0.00233 0.03564 -0.02500 -0.00001 0.03631 -0.01074 -0.13173 -0.06256 -0.02832 -0.05860 0.03555 0.01319 0.02167 0.03046 0.00330 0.03049 0.00642 0.02290 0.02301 0.00086 0.04805 -0.00220 0.00627 -2.34087 0.03266 0.03803 -0.01046 0.03675 -0.03622 0.00722 -0.00097 0.00406 0.00076 0.00073 -0.00048 0.00169 0.00014 -0.00047 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-0.45364 0.00595 -0.02693 -0.00247 0.41247 0.00099 0.08939 0.00313 -0.79674 -0.03300 1.02199 -1.45735 -1.57475 -0.77951 -0.85454 0.25634 -0.38513 1.01722 0.10678 0.56131 0.02783 -0.03627 0.45195 0.06995 -0.03592 -0.70639 -0.03145 -0.03975 -0.01989 0.00479 0.01137 0.02478 0.02293 -0.02984 0.00656 -0.02072 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 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 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S 1.21391 0.78829 0.98417 1.31866 1.35914 0.22933 0.51129 0.56338 0.00909 0.02116 0.02528 1.15901 0.83141 0.80978 0.75540 0.99127 0.94601 1.22281 0.22282 0.17890 0.56230 1.15979 0.83033 0.89266 0.73661 0.92444 1.14055 0.85112 -0.10207 0.28824 0.29646 1.15900 0.83146 0.80651 0.75769 0.95686 0.96481 1.23869 0.21061 0.19361 0.57917 1.17434 0.81414 0.76373 0.26299 0.92374 0.83508 0.82627 -0.21030 -0.03931 0.18133 1.17436 0.81407 0.76115 0.31886 0.84239 0.90985 0.82854 -0.07527 -0.10943 0.20603 1.17447 0.81395 0.73688 0.73246 0.74566 0.91974 0.87868 -0.06916 0.05901 0.30247 1.17431 0.81421 0.75346 0.50911 0.91744 0.88214 0.81670 0.16243 0.17302 0.25129 1.17437 0.81418 0.76218 0.49272 0.90055 0.90720 0.79401 0.14668 0.13602 0.21629 0.51573 0.25654 0.51409 0.23230 0.48532 0.19158 0.49909 0.20251 0.49939 0.20410 0.49308 0.19125 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Br N N N C C C C C H H H H H H -0.023694 -0.679713 -0.018123 -0.698430 0.467986 0.329452 -0.294163 -0.454115 -0.344201 0.227722 0.253604 0.323108 0.298393 0.296511 0.315663 0.00000 -1.19673614e+00 2.02377931e+00 -3.12099407e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.0418 5.1439 -0.0079 5.9760 -52.9069 -57.2821 -67.2441 -4.5597 0.0323 -0.0097 6.2375 1.8623 -8.0998 -4.5597 0.0323 -0.0097 -118.0214 35.2726 0.0526 -25.8141 1.0239 -0.0681 -25.1039 -9.5727 0.0006 0.0680 -1193.3834 -613.9323 -78.6475 -43.3124 0.2995 -80.4650 0.1505 0.0963 0.0914 -286.5856 -257.0684 -136.3196 -0.1692 0.1642 -12.2374 0 -371.2953031 6.278E-9 2.157E-4 4.6374077,1.3845704,-6.0219781,-3.3900352,0.0239848,-0.0072031 C01 [X(C5H6Br1N3)] -1.1967361 2.0237793 -0.003121 @ 0.000209306 -0.000089713 0.000001409 -0.000126612 0.000462957 -0.000062904 -0.000202220 0.000032405 0.000007315 -0.000337371 -0.000032293 0.000049463 0.000236051 -0.000610199 0.000053306 0.000337721 -0.000290805 -0.000044606 -0.000631244 -0.000222144 0.000004135 0.000131393 0.000240092 -0.000011955 0.000443171 0.000472424 -0.000001969 0.000070209 0.000009837 -0.000000197 -0.000119145 -0.000083010 -0.000003955 -0.000068934 -0.000035205 -0.000002448 -0.000096925 -0.000018092 0.000055192 0.000098461 0.000088053 -0.000055192 0.000056138 0.000075694 0.000012408 181.97759999999994 AuxInfo=1/0/N:9,8,7,6,5,1,4,2,3/CRV:1.3,2.3,3.3,4.3,5.3,9.2/rA:15BrNN2NC3C3C3C3C3HHHHHH/rB:;;;s2;s4s5;s1s5;s3s6;s3s7;s8;s9;s2;s2;s4;s4;/rC:;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2131 CBGUSER 000078369 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 39 C1[X(C5H6BrN3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 181.97759999999994 0 1 AuxInfo=1/0/N:9,8,7,6,5,1,4,2,3/CRV:1.3,2.3,3.3,4.3,5.3,9.2/rA:15BrNN2NC3C3C3C3C3HHHHHH/rB:;;;s2;s4s5;s1s5;s3s6;s3s7;s8;s9;s2;s2;s4;s4;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27917.inp" -scrdir="/scratch/" chk=000078369-Freq.chk nprocshared=8 mem=31GB #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 000078369 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 79 14 14 14 12 12 12 12 12 1 1 1 1 1 1 78.9183361 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 2 2 0 0 0 0 0 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 (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| 0.000798 0.000252 0.009019 0.002862 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -5.133727e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 397.7123303190 103 235 103 32 32 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 15 15 15 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 181.97759999999994 AuxInfo=1/0/N:9,8,7,6,5,1,4,2,3/CRV:1.3,2.3,3.3,4.3,5.3,9.2/rA:15BrNN2NC3C3C3C3C3HHHHHH/rB:;;;s2;s4s5;s1s5;s3s6;s3s7;s8;s9;s2;s2;s4;s4;/rC:;;;;;;;;;;;;;;; 0.000000 3.158556 0.000000 4.220271 4.264458 0.000000 5.415272 2.906894 3.723950 0.000000 2.937547 1.389771 2.874828 2.477911 0.000000 4.265104 2.476194 2.464469 1.400203 1.441348 0.000000 1.976144 2.458662 2.415032 3.730359 1.420985 2.427208 0.000000 4.704088 3.740249 1.363730 2.448500 2.450352 1.417833 2.728852 0.000000 2.930417 3.752499 1.361315 4.204500 2.477811 2.805824 1.408832 2.332774 0.000000 5.800881 4.643590 2.091442 2.681134 3.449511 2.177418 3.826323 1.097903 3.308150 0.000000 3.036131 4.640861 2.104381 5.297747 3.469218 3.899523 2.184666 3.316685 1.093814 4.188777 0.000000 2.638659 1.018246 4.832096 3.924348 2.083773 3.387267 2.656210 4.533452 4.058956 5.509550 4.776503 0.000000 4.157587 1.013244 4.898846 2.636789 2.119095 2.730253 3.388706 4.128090 4.591491 4.870478 5.545563 1.741292 0.000000 5.568597 2.651054 4.586154 1.013207 2.740926 2.136000 4.135842 3.386151 4.868431 3.693773 5.954326 3.634244 2.051622 0.000000 6.311388 3.922086 4.001581 1.015936 3.388965 2.092647 4.519313 2.639213 4.752439 2.434792 5.823232 4.939003 3.617565 1.731129 0.000000 C5H6BrN3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 181.97759999999994 AuxInfo=1/0/N:9,8,7,6,5,1,4,2,3/CRV:1.3,2.3,3.3,4.3,5.3,9.2/rA:15BrNN2NC3C3C3C3C3HHHHHH/rB:;;;s2;s4s5;s1s5;s3s6;s3s7;s8;s9;s2;s2;s4;s4;/rC:;;;;;;;;;;;;;;; 2.2344948 0.7215893 0.5454472 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= 2145 NPrTT= 10777 LenC2= 2109 LenP2D= 7922. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 103 RedAO= T EigKep= 1.15D-03 NBF= 103 NBsUse= 103 1.00D-06 EigRej= -1.00D+00 NBFU= 103 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= 103 103 103 103 103 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 1 1 -371.168677750387 -371.147641538025 0.021036212362 -371.221060389484 -0.073418851459 -371.070213878738 0.150846510746 -371.280974107278 -0.210760228540 -371.294571305588 -0.013597198310 -371.295280765326 -0.000709459738 -371.295322030773 -0.000041265447 -371.295341481180 -0.000019450407 -371.295342038346 -0.000000557167 -371.295342095747 -0.000000057401 -371.295342104341 -0.000000008593 -371.295342105437 -0.000000001097 -371.295342105519 -0.000000000082 -371.295342105526 -0.000000000007 -371.295342106 15 3.606823449494e+02 -1.654953289042e+03 5.252632716676e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=15329070. IVT= 52017 IEndB= 52017 NGot= 4160749568 MDV= 4146351506 LenX= 4146351506 LenY= 4146340456 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= 5356 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 15. Will process 16 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111 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= 4160749311 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=15320483. 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= 5356 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 46 vectors produced by pass 0 Test12= 4.73D-15 2.08D-09 XBig12= 2.96D+02 1.15D+01. AX will form 46 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 4.73D-15 2.08D-09 XBig12= 9.48D+01 2.30D+00. 45 vectors produced by pass 2 Test12= 4.73D-15 2.08D-09 XBig12= 8.15D-01 1.16D-01. 45 vectors produced by pass 3 Test12= 4.73D-15 2.08D-09 XBig12= 6.08D-04 4.33D-03. 34 vectors produced by pass 4 Test12= 4.73D-15 2.08D-09 XBig12= 1.33D-07 6.06D-05. 4 vectors produced by pass 5 Test12= 4.73D-15 2.08D-09 XBig12= 1.49D-11 5.90D-07. 2 vectors produced by pass 6 Test12= 4.73D-15 2.08D-09 XBig12= 4.42D-15 1.00D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 221 with 48 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 91.66 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 135.620 -1.139 103.615 0.006 -0.002 35.743 260.647 -8.465 234.807 0.040 -0.006 50.063 (Enter /mnt/data/applications/G09/g09/l716.exe) PT242.900S 2017-06-13T11:18:24.000+02:00 -14.02838 -14.02455 -13.98989 -9.97409 -9.96378 -9.95569 -9.92735 -9.92638 -0.88228 -0.84760 -0.83775 -0.76206 -0.70196 -0.67254 -0.58027 -0.57684 -0.52166 -0.49239 -0.47770 -0.45546 -0.41967 -0.39598 -0.38109 -0.37917 -0.33434 -0.30528 -0.30401 -0.26470 -0.26432 -0.20650 -0.19875 -0.17573 -0.05115 -0.03928 -0.02917 0.00659 0.03975 0.05269 0.05496 0.08180 0.10121 0.10835 0.12665 0.13963 0.16333 0.17686 0.19946 0.21753 0.22603 0.25019 0.27309 0.28051 0.29486 0.31788 0.33347 0.34890 0.36154 0.37644 0.37864 0.38710 0.40403 0.40444 0.42317 0.43111 0.45149 0.45421 0.47449 0.48316 0.49451 0.51095 0.55203 0.55673 0.61165 0.63848 0.65583 0.66718 0.70577 0.73495 0.76436 0.83987 0.86960 0.90699 0.94204 0.95532 0.99845 1.00038 1.04279 1.13834 1.14115 1.17104 1.26248 1.39391 1.44929 1.46079 7.74062 22.28394 22.55885 22.59808 22.64238 22.70319 31.46863 31.48831 31.52697 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Br N N N C C C C C H H H H H H -0.023716 -0.679692 -0.018043 -0.698429 0.467985 0.329532 -0.294096 -0.454289 -0.344331 0.227763 0.253624 0.323129 0.298405 0.296500 0.315659 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 Br N N N C C C C C -0.023716 -0.058159 -0.018043 -0.086270 0.467985 0.329532 -0.294096 -0.226527 -0.090708 0.00000 -9.88494293e-01 -2.13334801e+00 2.68514930e-03 1.35620355e+02 -1.13907064e+00 1.03614512e+02 5.73925552e-03 -2.15402081e-03 3.57427303e+01 -389.1642 -2.5382 -0.0003 0.0003 0.0003 9.8343 14.6688 106.5986 191.2813 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 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 -389.1640 106.5944 191.2811 194.8437 252.3669 270.3109 306.9975 340.5341 372.9055 454.8702 462.4136 519.1196 522.7920 582.7124 618.0392 732.2478 803.8518 830.6897 849.6261 883.2545 1006.3244 1034.1222 1146.9544 1242.8935 1291.2663 1336.0061 1355.3051 1407.9450 1488.9005 1561.3387 1566.5384 1631.8664 1666.8831 3109.6691 3155.5947 3551.9604 3581.1088 3706.3819 3716.5732 1.0365 5.5958 6.5814 3.5256 2.2881 12.2820 1.4446 3.2475 1.2497 3.6370 1.1630 4.7836 4.6808 5.3805 7.6793 4.3202 4.7925 5.4501 1.4490 1.4513 1.7928 1.5501 2.5339 2.3142 2.4392 2.1927 3.5602 2.5472 4.5157 5.7186 4.0630 1.3944 1.1423 1.0905 1.0929 1.0487 1.0462 1.1004 1.1016 0.0925 0.0375 0.1419 0.0789 0.0859 0.5287 0.0802 0.2219 0.1024 0.4434 0.1465 0.7595 0.7537 1.0764 1.7282 1.3648 1.8246 2.2158 0.6163 0.6671 1.0697 0.9767 1.9639 2.1063 2.3962 2.3059 3.8530 2.9750 5.8980 8.2136 5.8746 2.1878 1.8700 6.2128 6.4121 7.7954 7.9053 8.9062 8.9654 3.3449 0.1259 2.1474 9.7227 50.4497 4.2130 266.0307 1.6536 140.2147 0.7472 164.6960 2.9755 9.5027 4.9494 5.9304 9.2831 3.8205 81.2267 37.1977 1.0419 77.7009 29.1591 22.9758 2.9890 8.2735 52.6041 9.1358 27.7126 68.8577 123.9695 37.8741 125.8149 250.1865 40.6907 4.0773 58.0989 53.3085 28.2550 17.5159 35 7 7 7 6 6 6 6 6 1 1 1 1 1 1 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 0.00 -0.04 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.02 0.00 0.00 0.03 0.00 0.00 -0.63 0.00 0.00 0.77 0.00 0.00 -0.09 0.00 0.00 0.09 0.00 0.00 -0.36 0.00 0.00 -0.10 0.00 0.00 0.32 0.00 0.00 -0.17 0.00 0.00 0.05 0.00 0.00 -0.15 0.00 0.00 0.04 0.00 0.00 -0.15 0.00 0.00 0.16 0.00 0.00 -0.19 0.00 0.00 -0.46 0.00 0.00 -0.29 0.00 0.00 0.16 0.00 0.00 0.53 0.09 0.12 0.00 -0.24 -0.21 0.00 0.10 -0.08 0.00 -0.22 0.13 0.00 -0.09 -0.16 0.00 -0.07 -0.03 0.00 -0.02 -0.21 0.00 0.04 -0.01 0.00 0.06 -0.20 0.00 0.06 0.07 0.01 0.13 -0.26 -0.01 -0.27 -0.33 0.00 -0.33 -0.13 0.00 -0.39 0.10 0.00 -0.16 0.29 0.00 0.00 0.00 -0.03 0.00 0.00 -0.04 0.00 0.00 -0.06 0.00 0.00 0.19 0.00 0.00 0.02 0.00 0.00 -0.05 0.00 0.00 0.16 0.00 0.00 -0.29 0.00 0.00 0.25 0.00 0.00 -0.59 0.00 0.00 0.48 0.00 0.00 0.00 0.00 0.00 -0.33 0.00 0.00 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