Gaussian 09 GINC-KIMIK2066 CBGUSER 000036023 EM64L-G09RevD.01 5-May-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 189.9962999999999 0 1 AuxInfo=1/0/N:8,6,9,4,10,5,3,7,1,2/CRV:1.3,2.3,3.3,5.2,6.3,7.3,8.3,10.1/rA:16BrN1C3CC3C3C3C3C3C2HHHHHH/rB:;;s3;s3;s3;s1s5;s6;s7s8;s2s4;s4;s4;s5;s6;s8;s9;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15934.inp" -scrdir="/scratch/" chk=000036023.chk nprocshared=4 mem=3GB #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 000036023 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 79 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 78.9183361 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 0 0 0 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 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 2 3 3 3 4 4 4 5 5 6 6 7 8 8 9 7 10 4 5 6 10 11 12 7 13 8 14 9 9 15 16 1.8899 1.1603 1.4913 1.3949 1.3949 1.4742 1.0973 1.0973 1.3948 1.0877 1.3949 1.0868 1.3949 1.3949 1.086 1.087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 4 4 5 3 3 3 10 10 11 3 3 7 3 3 8 1 1 5 6 6 9 7 7 8 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 5 6 6 10 11 12 11 12 12 7 13 13 8 14 14 5 9 9 9 15 15 8 16 16 120.0254 119.9798 119.9949 112.5756 109.8161 109.8357 109.5352 109.541 105.2791 120.0067 119.8235 120.1698 120.0008 120.747 119.2521 120.0291 119.974 119.9968 119.9963 119.9986 120.0051 120.0045 120.9307 119.0649 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A25 A26 2 2 10 10 4 4 1 1 -1 -2 179.644 estimate D2E/DX2|estimate D2E/DX2 179.7525 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 5 5 5 6 6 6 4 4 6 6 4 4 5 5 3 3 13 13 3 3 14 14 1 1 5 5 6 6 15 15 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 11 12 10 11 12 7 13 7 13 8 14 8 14 1 9 1 9 9 15 9 15 8 16 8 16 7 16 7 16 -89.9997 147.6737 32.3483 89.9604 -32.3661 -147.6915 179.9555 0.0313 -0.0046 -179.9288 -179.9623 -0.0435 -0.0021 179.9166 179.9023 -0.0021 -0.1738 179.9218 0.0156 179.981 -179.9043 0.0611 -179.8888 0.0792 0.0156 179.9837 -0.0224 -179.991 -179.9878 0.0436 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 82 100 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 16 16 16 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= 2556 NPrTT= 12933 LenC2= 2484 LenP2D= 9206. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 113 RedAO= T EigKep= 8.82D-04 NBF= 113 NBsUse= 113 1.00D-06 EigRej= -1.00D+00 NBFU= 113 Using GEDIIS/GDIIS optimizer. local minimum Step number 31 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00046 0.01658 0.01965 0.02093 0.02144 0.02157 0.02160 0.02174 0.02243 0.02445 0.04847 0.06633 0.07632 0.08533 0.13190 0.14710 0.15642 0.15820 0.16045 0.16091 0.16368 0.20514 0.21448 0.22208 0.22431 0.24084 0.24968 0.32996 0.33868 0.34635 0.35110 0.35195 0.35286 0.35436 0.35946 0.39972 0.42326 0.42688 0.46381 0.47189 0.52352 1.04691 RFO step: Lambda=-7.18259982D-08. 1 2 3 0.00167824 0.00000201 0.00000000 0.00000131 0.00000033 0.00000033 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 3.71321 2.25350 2.89956 2.68069 2.67119 2.78079 2.09328 2.09401 2.65908 2.06993 2.67137 2.06973 2.66524 2.67003 2.06924 2.06622 2.05492 2.14119 2.08707 2.00007 1.91568 1.91461 1.88691 1.88544 1.85535 2.08298 2.10313 2.09707 2.09587 2.09357 2.09375 2.07534 2.08083 2.12701 2.10964 2.09190 2.08164 2.06379 2.10835 2.11104 3.14461 3.14508 3.11090 0.98417 -1.04830 -0.03426 -2.16099 2.08972 3.13793 -0.00469 -0.00021 3.14036 -3.13761 0.00516 0.00035 -3.14006 3.14055 -0.00015 -0.00002 -3.14072 -0.00014 -3.14144 3.14027 -0.00103 -3.14034 0.00068 0.00036 3.14138 -0.00021 -3.14123 3.14109 0.00007 0.00007 0.00008 0.00003 -0.00004 0.00004 -0.00002 0.00001 -0.00005 0.00002 -0.00001 0.00003 -0.00003 0.00001 -0.00002 -0.00002 0.00000 -0.00002 0.00005 -0.00003 0.00000 0.00000 0.00003 -0.00001 0.00000 -0.00003 0.00004 -0.00003 -0.00001 0.00002 0.00000 -0.00002 0.00002 0.00002 -0.00004 -0.00003 0.00002 0.00001 0.00004 -0.00002 -0.00002 0.00002 -0.00004 -0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00022 0.00004 0.00004 -0.00005 0.00004 -0.00006 -0.00003 -0.00006 0.00007 -0.00001 0.00001 -0.00005 -0.00007 0.00003 -0.00004 -0.00001 -0.00011 0.00023 -0.00013 -0.00001 -0.00003 0.00014 0.00010 0.00006 -0.00028 0.00015 -0.00004 -0.00011 0.00008 0.00000 -0.00008 0.00001 0.00012 -0.00012 -0.00006 0.00000 0.00006 0.00008 0.00009 -0.00017 0.00025 0.00008 -0.00284 -0.00293 -0.00266 -0.00281 -0.00290 -0.00263 -0.00008 0.00005 -0.00011 0.00003 -0.00005 -0.00001 -0.00002 0.00001 0.00011 0.00025 -0.00002 0.00012 0.00001 0.00022 -0.00003 0.00019 -0.00012 -0.00022 -0.00026 -0.00036 0.00013 0.00023 -0.00008 0.00001 0.00011 0.00003 -0.00003 -0.00006 0.00006 0.00002 0.00005 -0.00005 -0.00002 0.00000 0.00003 -0.00002 0.00004 -0.00004 -0.00002 0.00001 0.00007 -0.00009 0.00002 -0.00001 -0.00002 0.00007 -0.00012 0.00010 -0.00002 0.00000 -0.00006 0.00006 0.00001 0.00001 -0.00002 0.00004 -0.00002 -0.00003 -0.00007 0.00007 0.00001 0.00007 -0.00015 0.00007 -0.00002 -0.00074 -0.00024 -0.00006 -0.00006 -0.00020 -0.00002 -0.00002 -0.00009 0.00013 -0.00012 0.00010 0.00020 0.00005 0.00023 0.00008 0.00013 -0.00015 -0.00009 -0.00037 -0.00008 -0.00005 0.00007 0.00010 0.00003 -0.00005 0.00030 0.00022 -0.00019 -0.00011 -0.00021 -0.00013 0.00032 0.00007 0.00001 -0.00011 0.00010 -0.00004 0.00002 -0.00011 0.00005 -0.00001 0.00005 -0.00007 -0.00002 -0.00001 -0.00005 0.00000 -0.00004 0.00015 -0.00011 -0.00002 -0.00005 0.00022 -0.00003 0.00016 -0.00031 0.00015 -0.00010 -0.00005 0.00009 0.00001 -0.00009 0.00005 0.00010 -0.00015 -0.00014 0.00007 0.00007 0.00016 -0.00006 -0.00010 0.00023 -0.00066 -0.00307 -0.00299 -0.00271 -0.00301 -0.00292 -0.00265 -0.00017 0.00019 -0.00023 0.00012 0.00015 0.00003 0.00021 0.00010 0.00024 0.00010 -0.00011 -0.00025 -0.00007 0.00017 0.00005 0.00029 -0.00010 -0.00028 0.00004 -0.00014 -0.00006 0.00012 -0.00030 -0.00012 3.71353 2.25357 2.89958 2.68058 2.67129 2.78075 2.09330 2.09391 2.65913 2.06992 2.67142 2.06965 2.66522 2.67002 2.06918 2.06622 2.05489 2.14133 2.08696 2.00005 1.91564 1.91482 1.88689 1.88560 1.85504 2.08313 2.10303 2.09702 2.09596 2.09357 2.09365 2.07539 2.08093 2.12686 2.10951 2.09197 2.08171 2.06395 2.10829 2.11095 3.14484 3.14443 3.10783 0.98119 -1.05102 -0.03727 -2.16391 2.08707 3.13777 -0.00450 -0.00043 3.14048 -3.13746 0.00520 0.00056 -3.13996 3.14079 -0.00005 -0.00013 -3.14097 -0.00021 -3.14126 3.14032 -0.00074 -3.14044 0.00040 0.00040 3.14124 -0.00027 -3.14111 3.14079 -0.00005 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000079 0.000023 0.007691 0.001678 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.045712e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 2 3 3 3 4 4 4 5 5 6 6 7 8 8 9 7 10 4 5 6 10 11 12 7 13 8 14 9 9 15 16 1.9649 1.1925 1.5344 1.4186 1.4135 1.4715 1.1077 1.1081 1.4071 1.0954 1.4136 1.0953 1.4104 1.4129 1.095 1.0934 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 4 4 5 3 3 3 10 10 11 3 3 7 3 3 8 1 1 5 6 6 9 7 7 8 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 5 6 6 10 11 12 11 12 12 7 13 13 8 14 14 5 9 9 9 15 15 8 16 16 117.7384 122.681 119.5803 114.5957 109.7606 109.6988 108.1122 108.0275 106.3035 119.346 120.5006 120.1534 120.0846 119.9524 119.9629 118.9082 119.2229 121.8689 120.8736 119.8573 119.2691 118.2465 120.7995 120.9539 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A25 2 10 4 1 -1 180.1731 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 5 5 5 6 6 6 4 4 6 6 4 4 5 5 3 3 13 13 3 3 14 14 1 1 5 5 6 6 15 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 10 11 12 10 11 12 7 13 7 13 8 14 8 14 1 9 1 9 9 15 9 15 8 16 8 16 7 16 7 178.2417 56.389 -60.0633 -1.9628 -123.8155 119.7322 179.7903 -0.2685 -0.0118 179.9294 -179.772 0.2959 0.02 -179.9122 179.9404 -0.0088 -0.001 -179.9502 -0.0078 -179.9912 179.9243 -0.0591 -179.9284 0.0387 0.0207 179.9878 -0.0123 -179.9793 179.9712 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 189.9962999999999 AuxInfo=1/0/N:8,6,9,4,10,5,3,7,1,2/CRV:1.3,2.3,3.3,5.2,6.3,7.3,8.3,10.1/rA:16BrN1C3CC3C3C3C3C3C2HHHHHH/rB:;;s3;s3;s3;s1s5;s6;s7s8;s2s4;s4;s4;s5;s6;s8;s9;/rC:;;;;;;;;;;;;;;;; 0.000000 6.681940 0.000000 4.161712 3.486801 0.000000 5.348653 2.634460 1.491279 0.000000 2.855813 4.193449 1.394892 2.500281 0.000000 4.679718 4.192738 1.394941 2.499750 2.416004 0.000000 1.889922 5.332149 2.416028 3.781924 1.394802 2.789797 0.000000 4.161227 5.331696 2.416067 3.781611 2.789737 1.394881 2.416063 0.000000 2.855083 5.818216 2.789749 4.281027 2.415871 2.415990 1.394850 1.394916 0.000000 5.992837 1.160307 2.466786 1.474170 3.301898 3.300994 4.531033 4.530459 5.033957 0.000000 6.175865 3.176171 2.130155 1.097333 3.345362 2.640792 4.503439 4.007915 4.766214 2.111673 0.000000 5.312743 3.175945 2.130382 1.097305 2.641879 3.345247 4.008938 4.503669 4.766880 2.111725 1.744372 0.000000 2.969918 4.188980 2.153603 2.704475 1.087720 3.400581 2.157207 3.877453 3.402779 3.368309 3.672781 2.448604 0.000000 5.766418 4.201541 2.162647 2.719370 3.405857 1.086778 3.876508 2.146696 3.395775 3.381950 2.464179 3.687277 4.304574 0.000000 5.009103 6.070855 3.400234 4.652233 3.875773 2.154064 3.400252 1.086036 2.154166 5.336604 4.708454 5.447163 4.963489 2.468945 0.000000 2.982247 6.820424 3.876637 5.367903 3.407126 3.394673 2.164672 2.144887 1.086992 6.087429 5.829373 5.835385 4.309587 4.282398 2.466098 0.000000 1.8282651 0.4599327 0.3908311 -9.93036 -9.92865 -9.92779 -9.92487 -0.85762 -0.82879 -0.78241 -0.74516 -0.69381 -0.67275 -0.57595 -0.56158 -0.49572 -0.47587 -0.45944 -0.43402 -0.40717 -0.40271 -0.39516 -0.36466 -0.34234 -0.33359 -0.30670 -0.30482 -0.30322 -0.29368 -0.26586 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0.64114 0.43066 1.65362 -2.63278 2.61418 -0.07449 0.39926 -2.74269 0.18771 -0.05063 -0.10651 0.12958 -0.00007 -0.00202 0.00347 0.03814 -0.06236 -0.00992 0.00001 0.00006 -0.00003 -0.00012 0.00002 -0.00012 -0.00037 -0.00013 -0.00032 0.00267 0.02386 -0.01330 -0.05129 -0.05714 0.00720 0.12147 0.00832 0.07361 -0.02437 -0.02220 -0.14046 -0.15737 0.00145 0.04141 0.00420 0.08975 -0.14049 -0.01460 -0.02689 -0.03005 -0.00769 0.02385 -0.00006 0.00022 0.00220 0.00199 -0.03506 -0.00311 -0.00012 -0.02160 0.00096 0.02206 0.00044 0.00209 -0.04130 0.01302 -0.05118 0.04853 -0.01489 -0.00757 0.02662 0.01353 0.13412 0.05977 -0.00379 0.03774 -0.01274 -0.11924 -0.00712 0.00553 -0.00742 0.03578 0.03697 0.07771 0.09485 0.05024 0.05215 0.04720 0.05129 -0.01406 -0.01931 0.00376 -0.01929 0.01119 0.01514 -0.04812 0.04826 -0.03309 0.17124 -0.00754 0.01117 0.03630 0.02008 0.02088 -0.04010 -0.11239 0.01074 0.00975 -0.03639 -0.02944 -0.08614 0.18344 -0.13031 -0.13844 0.07818 -0.05077 0.27387 -1.08177 0.01512 0.08741 -0.22197 0.70472 -0.79853 0.03438 0.01861 -0.00316 -0.01212 0.01239 0.00035 -0.00011 -0.00096 -0.01348 -0.00100 -0.00004 -0.00100 0.00025 0.00058 -0.00082 -0.00117 0.00236 0.00127 0.00166 -0.00269 0.00789 0.00919 0.00437 0.00992 0.00133 0.00176 -0.01145 0.03333 -0.02052 -0.01125 -0.06091 -0.12992 0.01294 0.05247 0.00048 0.08336 -0.11938 -0.02253 -0.03284 -0.03135 -0.01055 0.05670 -0.00211 -0.00043 0.01058 0.01385 -0.08035 -0.05003 0.02558 -0.10108 0.00334 0.03766 -0.19338 0.02304 -0.76245 0.15481 -0.54668 0.47003 -0.18881 0.00629 0.50804 0.45947 0.63635 0.39055 0.28848 -0.05786 -0.24625 -0.96745 -0.52911 -0.20609 -0.25804 -0.23976 1.16199 1.59813 1.47816 0.81350 1.49439 0.10758 0.87313 -0.82914 0.15236 0.03048 0.34147 -0.20241 0.13412 -0.39169 0.20433 -0.15886 2.06227 -0.08617 -0.01566 -1.92792 1.49254 0.49144 0.23949 -2.30485 -0.44841 0.73559 0.44494 0.42687 0.68989 -0.81222 0.39461 0.30663 0.70178 1.09266 -0.51453 3.04405 -0.10291 -0.63565 0.81636 -2.48515 2.73759 -0.18958 -0.04782 0.01493 0.08790 -0.12140 -0.02516 0.01690 0.04515 0.05312 0.00622 -0.00001 -0.00042 -0.00010 -0.00006 -0.00018 -0.00004 -0.00016 -0.00025 0.00005 0.00261 0.03087 0.01243 -0.04093 -0.01730 0.07716 -0.04441 0.08856 0.08433 -0.09176 -0.01118 0.13400 -0.08801 0.07913 0.00673 -0.02189 -0.18656 -0.00478 0.01892 0.03901 0.00929 0.00720 0.00502 -0.00072 -0.00039 0.00307 0.00141 -0.05186 0.00629 -0.00247 0.00254 0.00130 0.01763 -0.04011 0.00560 -0.05819 -0.04136 -0.00611 0.01389 0.00603 0.01257 0.04818 0.01912 -0.02975 0.14584 0.01304 0.02801 0.05431 -0.06833 0.05976 0.06363 0.00523 0.10552 -0.02283 -0.04205 -0.00387 -0.01411 -0.04947 0.01079 -0.00769 0.09285 -0.04852 0.02117 -0.04739 0.02382 -0.00088 -0.02907 0.03531 -0.01481 0.10500 -0.05850 0.06278 0.05793 0.09414 0.03532 -0.02825 -0.05919 0.06277 -0.00798 -0.00711 0.03600 -0.14260 -0.23955 0.19030 0.11969 -0.07154 -0.08104 0.07608 -0.65818 -1.04933 0.30877 -0.07578 -0.53136 0.69902 0.10619 0.02208 -0.00962 0.00758 0.00560 0.00474 -0.00242 -0.00116 0.01532 0.00040 0.00020 0.00314 0.00087 -0.00063 -0.00101 -0.00035 0.00235 0.00147 -0.00056 -0.00626 -0.00626 -0.00879 -0.00311 0.00623 -0.01138 0.00746 -0.00691 0.03074 -0.03709 -0.00710 0.06832 -0.08700 0.04561 0.01953 -0.02012 -0.17916 -0.03162 0.01968 0.03540 0.00483 0.00760 -0.03036 -0.00257 0.00041 0.00926 0.00688 -0.16998 0.03443 -0.02028 -0.26785 0.01256 0.05132 -0.04574 -0.00400 -0.55987 -0.26161 -0.36929 0.11044 0.04834 0.06161 0.52119 0.38586 0.04429 1.20328 0.73902 -0.22838 0.50357 0.10473 0.60123 0.64074 -0.12908 1.47524 -0.02549 -1.13895 -0.96006 -1.11305 -0.97829 -0.75817 -0.22417 1.58346 -0.60160 0.17941 -0.44018 0.04691 -0.13931 -0.08487 0.19853 0.23008 -0.26938 -1.24927 2.69083 2.66361 0.46449 0.91449 -0.67804 -0.74457 -0.31184 -0.29426 -0.49491 -0.13524 0.24542 0.20969 -1.37847 0.27332 0.22318 1.53000 0.09036 1.44383 3.61537 -0.86070 0.27830 1.47406 -2.26830 -0.93917 -0.08717 0.12171 -0.06362 -0.08389 -0.07215 0.06570 0.00893 -0.06069 -0.01454 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S 1.21286 0.79456 1.17839 1.13850 1.35947 0.36099 0.32622 0.54064 0.01893 0.01505 0.01950 1.16037 0.82965 0.95032 0.72538 0.92518 0.84429 0.96998 0.18940 0.20451 0.18205 1.17434 0.81401 0.75995 0.33255 0.88177 0.92764 0.80172 -0.12913 -0.21468 0.15074 1.17414 0.81419 0.72505 0.70714 0.88188 0.96563 0.88954 0.08332 0.22272 0.13900 1.17433 0.81398 0.75305 0.52761 0.89829 0.94293 0.80071 0.00492 0.20495 0.21250 1.17435 0.81405 0.75356 0.53213 0.92346 0.92534 0.78774 0.14242 0.12149 0.21695 1.17444 0.81399 0.74812 0.65014 0.87258 0.86311 0.83701 0.02007 -0.01377 0.24883 1.17439 0.81411 0.75904 0.49952 0.90876 0.93875 0.77617 -0.01529 0.13829 0.21630 1.17436 0.81407 0.75611 0.51251 0.94178 0.89844 0.79196 0.16126 -0.06447 0.20469 1.17462 0.81384 0.78337 0.30855 0.85276 0.80090 0.88073 0.16706 0.20767 0.15045 0.50748 0.23209 0.50756 0.23140 0.51597 0.22488 0.51904 0.23237 0.51842 0.23814 0.51583 0.22904 -1.5624 -2.3159 2.7272 3.9041 -78.4289 -62.0885 -69.1740 -0.9777 10.9608 3.4837 -8.5318 7.8086 0.7231 -0.9777 10.9608 3.4837 27.8225 -59.7860 6.8869 24.0750 -38.8918 23.4619 27.8071 -16.9184 0.7629 1.5293 -2251.5996 -672.9296 -195.9846 108.2880 90.2468 150.8236 14.7958 -9.9920 5.0726 -444.6933 -400.5305 -156.1646 23.7255 7.2016 50.3115 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 189.9962999999999 AuxInfo=1/0/N:8,6,9,4,10,5,3,7,1,2/CRV:1.3,2.3,3.3,5.2,6.3,7.3,8.3,10.1/rA:16BrN1C3CC3C3C3C3C3C2HHHHHH/rB:;;s3;s3;s3;s1s5;s6;s7s8;s2s4;s4;s4;s5;s6;s8;s9;/rC:;;;;;;;;;;;;;;;; 0.000000 7.832543 0.000000 4.249427 3.586632 0.000000 5.433253 2.664030 1.534383 0.000000 2.917908 4.944393 1.418561 2.528397 0.000000 4.770872 3.625545 1.413535 2.587404 2.447466 0.000000 1.964945 6.001662 2.439022 3.826973 1.407127 2.805954 0.000000 4.241523 4.993117 2.449438 3.876846 2.822439 1.413628 2.423166 0.000000 2.925092 6.050038 2.847254 4.380766 2.462687 2.458563 1.410385 1.412918 0.000000 6.733151 1.192500 2.529677 1.471533 3.821621 2.914201 4.968566 4.327743 5.199877 0.000000 5.533030 3.187183 2.175005 1.107717 2.795456 3.320117 4.133192 4.511134 4.855645 2.099033 0.000000 5.562396 3.185087 2.174502 1.108105 2.820072 3.296986 4.148163 4.492800 4.852859 2.098230 1.773160 0.000000 3.008216 5.355278 2.188475 2.720397 1.095361 3.444337 2.174459 3.917740 3.449851 4.170974 2.703317 2.751018 0.000000 5.866121 2.918544 2.177983 2.809839 3.441354 1.095253 3.901194 2.178179 3.447502 2.544520 3.600937 3.565103 4.352871 0.000000 5.094913 5.422724 3.440289 4.761194 3.917433 2.176829 3.416403 1.094994 2.169834 4.961550 5.431512 5.405522 5.012729 2.505773 0.000000 3.030495 7.074826 3.940639 5.473992 3.451974 3.452617 2.182642 2.186564 1.093395 6.267930 5.925836 5.922885 4.349381 4.354355 2.510722 0.000000 2.8476880 0.3784570 0.3347798 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= 112 112 112 112 112 MxSgAt= 16 MxSgA2= 16. 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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= 2556 NPrTT= 12933 LenC2= 2478 LenP2D= 9132. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 113 RedAO= T EigKep= 9.47D-04 NBF= 113 NBsUse= 113 1.00D-06 EigRej= -1.00D+00 NBFU= 113 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= 113 113 113 113 113 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 1 1 -375.905002528731 -375.918327424999 -0.013324896268 -375.996720002198 -0.078392577200 -375.739593437197 0.257126565001 -376.028420920318 -0.288827483121 -376.051851350363 -0.023430430045 -376.051997215958 -0.000145865595 -376.052020000704 -0.000022784745 -376.052022695658 -0.000002694955 -376.052022747955 -0.000000052297 -376.052022756433 -0.000000008477 -376.052022756898 -0.000000000465 -376.052022756941 -0.000000000043 -376.052022756947 -0.000000000005 -376.052022757 14 3.657973757186e+02 -1.711887989291e+03 5.481797206564e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=21756881. IVT= 58245 IEndB= 58245 NGot= 402653184 MDV= 381848479 LenX= 381848479 LenY= 381835269 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= 6441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -6.14697423e-01 -9.11148045e-01 1.07297599e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 35 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 -0.017281357 0.019126952 -0.001316521 0.044982078 0.018291088 -0.054307262 -0.002047673 -0.002831749 -0.000983259 0.013933817 0.003857895 0.005933550 -0.000131690 0.012846378 0.002632630 0.003300370 -0.011079418 -0.001373173 0.008243529 -0.009319189 0.000476282 0.000205498 -0.007142286 -0.001716548 -0.015495044 -0.005013689 -0.005888413 -0.042109820 -0.017703332 0.055231670 0.004975802 -0.004453038 0.000401381 0.002794786 0.006167315 0.001974588 0.001100756 0.005081690 0.001284904 0.005389948 -0.003570163 0.000858278 -0.002486935 -0.005085477 -0.001764358 -0.005374064 0.000827022 -0.001443748 0.055231670 0.016083779 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -376.057702339080 -376.060736765549 -0.003034426469 -376.060754126466 -0.000017360916 -376.060751993728 0.000002132738 -376.060760933925 -0.000008940198 -376.060763326631 -0.000002392706 -376.060763351760 -0.000000025128 -376.060763354922 -0.000000003163 -376.060763354985 -0.000000000062 -376.060763355001 -0.000000000016 -376.060763355007 -0.000000000005 -376.060763355 11 3.652137686495e+02 -1.697411498864e+03 5.412659095060e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=21755814. IVT= 58245 IEndB= 58245 NGot= 402653184 MDV= 381848479 LenX= 381848479 LenY= 381835269 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= 6441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -14.028323 -9.978593 -9.968202 -9.963854 -9.954014 -9.937133 -9.934440 -9.933192 -9.928851 -0.851974 -0.818340 -0.769868 -0.739990 -0.692159 -0.673503 -0.572588 -0.563582 -0.488587 -0.477119 -0.440023 -0.435468 -0.419479 -0.405200 -0.393457 -0.357387 -0.341726 -0.331160 -0.313352 -0.306259 -0.305825 -0.288217 -0.264825 -0.249081 -0.232662 -0.068246 -0.062135 -0.059003 -0.025811 -0.018302 0.035408 0.042303 0.046126 0.068251 0.071674 0.087275 0.115105 0.123721 0.134812 0.145735 0.160690 0.177216 0.190749 0.194973 0.214013 0.243018 0.250370 0.254919 0.286549 0.292567 0.303228 0.314048 0.332959 0.342134 0.349927 0.352390 0.372395 0.378190 0.381196 0.397632 0.403013 0.404326 0.413811 0.430754 0.437017 0.459128 0.467617 0.481574 0.483332 0.525930 0.536149 0.597248 0.607470 0.609723 0.617768 0.642074 0.687856 0.731463 0.763288 0.794695 0.890202 0.902163 0.919899 0.948229 0.973722 1.008891 1.027673 1.048679 1.131007 1.225969 1.264779 1.292903 1.351333 1.425308 7.485624 22.262878 22.484596 22.505586 22.530845 22.607456 22.648685 22.668756 22.751285 31.476366 22.047813 15.957259 15.956244 15.949122 15.956126 15.954004 15.955061 15.955798 15.954559 2.189139 1.416004 1.055734 1.335808 1.510098 1.579555 1.437589 1.516333 1.073095 1.322282 0.957099 1.395021 1.405955 1.219407 1.138260 0.944486 1.402185 1.324508 1.936402 1.410814 1.485757 0.879667 0.760502 1.182408 1.042792 1.371277 1.447809 1.455396 1.790267 1.757999 0.346405 0.421621 0.567563 1.018031 1.421004 1.354861 1.160174 1.361113 1.264912 1.121342 1.041143 1.672559 1.147535 1.153424 1.307541 1.454130 1.248962 1.359847 1.288275 1.571973 1.242014 1.492235 1.246006 1.904604 1.372330 1.585837 1.885521 1.902882 1.393770 1.818198 1.909812 2.015469 1.788146 1.739361 1.150691 1.517493 1.442938 1.478270 1.483291 2.136681 2.146811 3.438166 1.926231 2.034924 1.957288 1.879868 2.166287 2.537502 2.158074 3.656792 3.020189 3.078786 2.980510 3.028655 3.269109 3.042211 3.143686 2.576751 2.587905 2.704611 2.717431 3.218842 3.379138 2.881535 3.368172 57.405021 57.413166 57.402080 57.408153 57.398211 57.381100 57.395979 57.381580 80.060775 3.652137686495D+02 PT2100.400S Fri May 5 07:39:58 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Br N C C C C C C C C H H H H H H 0.034888 0.018857 0.501087 -0.602619 -0.333271 -0.391487 -0.214513 -0.210051 -0.190715 -0.139942 0.260425 0.261040 0.259142 0.248588 0.243445 0.255126 0.00000 -9.93713 -9.93444 -9.93319 -9.92885 -0.85197 -0.81834 -0.76987 -0.73999 -0.69216 -0.67350 -0.57259 -0.56358 -0.48859 -0.47712 -0.44002 -0.43547 -0.41948 -0.40520 -0.39346 -0.35739 -0.34173 -0.33116 -0.31335 -0.30626 -0.30583 -0.28822 -0.26483 -0.24908 -0.23266 -0.06825 -0.06214 -0.05900 -0.02581 -0.01830 0.03541 0.04230 0.04613 0.06825 0.07167 0.08728 0.11510 0.12372 0.13481 0.14573 0.16069 0.17722 0.19075 0.19497 0.21401 0.24302 0.25037 0.25492 0.28655 0.29257 0.30323 0.31405 0.33296 0.34213 0.34993 0.35239 0.37240 0.37819 0.38120 0.39763 0.40301 0.40433 0.41381 0.43075 0.43702 0.45913 0.46762 0.48157 0.48333 0.52593 0.53615 0.59725 0.60747 0.60972 0.61777 0.64207 0.68786 0.73146 0.76329 0.79469 0.89020 0.90216 0.91990 0.94823 0.97372 1.00889 1.02767 1.04868 1.13101 1.22597 1.26478 1.29290 1.35133 1.42531 7.48562 22.26288 22.48460 22.50559 22.53084 22.60746 22.64869 22.66876 22.75128 31.47637 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -14.02832 -9.97859 -9.96820 -9.96385 -9.95401 -9.93713 -9.93444 -9.93319 -9.92885 -0.85197 -0.81834 -0.76987 -0.73999 -0.69216 -0.67350 -0.57259 -0.56358 -0.48859 -0.47712 -0.44002 -0.43547 -0.41948 -0.40520 -0.39346 -0.35739 -0.34173 -0.33116 -0.31335 -0.30626 -0.30583 -0.28822 -0.26483 -0.24908 -0.23266 -0.06825 -0.06214 -0.05900 -0.02581 -0.01830 0.03541 0.04230 0.04613 0.06825 0.07167 0.08728 0.11510 0.12372 0.13481 0.14573 0.16069 0.17722 0.19075 0.19497 0.21401 0.24302 0.25037 0.25492 0.28655 0.29257 0.30323 0.31405 0.33296 0.34213 0.34993 0.35239 0.37240 0.37819 0.38120 0.39763 0.40301 0.40433 0.41381 0.43075 0.43702 0.45913 0.46762 0.48157 0.48333 0.52593 0.53615 0.59725 0.60747 0.60972 0.61777 0.64207 0.68786 0.73146 0.76329 0.79469 0.89020 0.90216 0.91990 0.94823 0.97372 1.00889 1.02767 1.04868 1.13101 1.22597 1.26478 1.29290 1.35133 1.42531 7.48562 22.26288 22.48460 22.50559 22.53084 22.60746 22.64869 22.66876 22.75128 31.47637 0.00000 0.00026 -0.00010 -0.00023 -0.00024 -0.00016 -0.00015 -0.00017 -0.00016 0.00773 0.17053 0.40137 0.26826 -0.22338 -0.17870 0.06887 0.10995 0.10893 -0.01396 0.00368 0.04818 -0.02033 0.03568 0.10557 -0.00011 -0.00985 -0.03639 -0.00500 -0.00004 0.00147 0.00002 -0.00064 0.00001 0.00002 0.00024 0.00105 -0.18762 0.05030 -0.00069 0.00303 -0.00005 -0.00976 -0.02862 -0.00091 0.02352 0.02147 0.01929 -0.06446 0.01507 0.03347 0.00391 0.10092 -0.01061 -0.02508 0.05369 0.00355 0.04997 0.00207 0.04069 0.00231 0.00344 -0.15483 -0.08026 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-0.00835 0.04602 0.04622 0.04846 0.02044 0.05378 0.00173 -0.00169 0.00341 -0.00471 -0.00478 -0.09285 0.10716 0.01016 0.01787 -0.00297 0.13022 -0.06450 0.02739 -0.00298 -0.02881 0.02825 0.03954 -0.20466 -0.21663 0.15369 -0.14449 -0.06021 -0.12118 0.00021 -0.87046 0.95825 0.20039 -0.00018 0.27281 0.76740 0.09291 0.02296 -0.00490 0.00885 0.00598 0.00347 0.00292 0.00075 0.01624 0.00050 -0.00008 0.00297 0.00048 0.00013 -0.00103 -0.00039 0.00200 0.00196 -0.00057 -0.00159 -0.00247 -0.00610 -0.00307 0.00764 -0.01068 0.00275 -0.00849 -0.03762 -0.03913 0.00561 0.06282 -0.00403 -0.11113 0.01042 -0.00024 -0.16980 -0.05144 -0.02075 0.00028 0.01526 0.00017 -0.02339 -0.00015 -0.00003 0.00035 0.00101 -0.14019 0.02889 -0.00344 -0.27198 0.00279 0.00143 0.00957 0.01060 -0.51167 0.06094 -0.24353 -0.16113 -0.66232 0.24011 -0.02631 -0.48912 -0.75343 -0.98226 -0.46413 -0.04757 -0.59874 0.00316 0.42425 -0.01801 0.81578 1.46946 -0.89497 -0.11626 -1.58269 0.14722 1.11058 -0.15112 0.57339 0.72861 0.72959 0.87550 0.18403 0.02932 -0.05218 0.83700 -0.10726 -0.05448 -0.90844 -0.14068 -1.66053 0.68233 1.10046 3.09373 -1.25939 -0.13325 -0.91199 0.22658 0.22544 -0.45472 0.15573 0.76907 -0.88971 0.21282 1.42390 0.96065 0.04176 2.02292 -3.30703 -0.64255 -0.10517 -1.05660 -2.37412 -0.85417 -0.09546 0.05800 -0.09973 -0.09976 -0.03429 -0.07545 -0.00300 -0.06710 0.00410 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S 1.21458 0.78548 1.10508 1.22155 1.33259 0.31990 0.42396 0.52932 0.01623 0.01872 0.02087 1.16045 0.82960 0.95437 0.75420 0.95421 0.91259 0.83887 0.18526 0.20094 0.22083 1.17442 0.81401 0.75833 0.38950 0.87196 0.88724 0.81302 -0.12332 -0.11689 0.10757 1.17419 0.81420 0.72645 0.68098 0.85327 0.90976 0.95057 0.06801 0.15527 0.18724 1.17435 0.81403 0.75037 0.54789 0.89625 0.90462 0.82589 -0.04469 0.20999 0.22533 1.17438 0.81403 0.75144 0.57287 0.93782 0.87986 0.79943 0.12064 0.13549 0.19402 1.17454 0.81399 0.74950 0.66307 0.83160 0.85200 0.83637 0.00301 0.06872 0.20183 1.17442 0.81413 0.75826 0.51928 0.90917 0.89392 0.79852 -0.04344 0.16843 0.21882 1.17439 0.81411 0.75618 0.52908 0.94915 0.86230 0.80208 0.13878 0.01781 0.16024 1.17465 0.81376 0.78613 0.33397 0.87507 0.84137 0.78784 0.16386 0.17044 0.20748 0.50133 0.23085 0.50107 0.23001 0.51211 0.23578 0.51206 0.22887 0.51399 0.24608 0.51173 0.23188 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Br N C C C C C C C C H H H H H H 0.011702 -0.011314 0.424147 -0.519941 -0.304038 -0.379985 -0.194613 -0.211524 -0.204116 -0.154559 0.267819 0.268920 0.252109 0.259073 0.239935 0.256384 0.00000 -5.57633913e-01 4.27016563e-01 1.39738946e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.4174 1.0854 0.3552 1.8202 -83.3294 -65.4375 -66.7527 12.0291 4.6028 4.2738 -11.4895 6.4024 5.0871 12.0291 4.6028 4.2738 23.5578 -1.0774 -53.3116 22.3830 25.5886 -20.5523 39.2207 0.4484 -23.3376 -3.1994 -2787.5638 -566.5250 -241.1758 422.0109 86.1969 299.9546 -90.7369 76.0523 -111.2786 -533.3467 -452.0944 -129.4402 -20.5133 23.0852 96.7436 0 -376.0607634 5.548E-9 3.538E-5 -8.5421623,4.7600041,3.7821582,8.9433581,3.4220923,3.1774632 C01 [X(C8H6Br1N1)] -0.5576339 0.4270166 0.1397389 @ -0.000053731 0.000045488 0.000024928 0.000060537 -0.000064913 0.000011256 0.000018591 0.000041466 0.000017670 0.000023515 0.000025341 -0.000032516 0.000040407 -0.000074495 0.000001923 0.000003534 -0.000015832 0.000004159 -0.000020059 0.000000735 0.000005669 -0.000057078 -0.000051007 -0.000063151 0.000073983 0.000004169 -0.000000782 -0.000077111 0.000070774 -0.000035178 0.000009596 0.000013758 0.000005001 0.000003705 -0.000032087 0.000054110 0.000010660 -0.000005002 -0.000008469 -0.000032831 0.000018015 -0.000004545 -0.000003740 0.000014677 0.000012722 0.000000022 0.000008913 0.000007203 189.9962999999999 AuxInfo=1/0/N:8,6,9,4,10,5,3,7,1,2/CRV:1.3,2.3,3.3,5.2,6.3,7.3,8.3,10.1/rA:16BrN1C3CC3C3C3C3C3C2HHHHHH/rB:;;s3;s3;s3;s1s5;s6;s7s8;s2s4;s4;s4;s5;s6;s8;s9;/rC:;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000036023 EM64L-G09RevD.01 5-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 42 C1[X(C8H6BrN)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 189.9962999999999 0 1 AuxInfo=1/0/N:8,6,9,4,10,5,3,7,1,2/CRV:1.3,2.3,3.3,5.2,6.3,7.3,8.3,10.1/rA:16BrN1C3CC3C3C3C3C3C2HHHHHH/rB:;;s3;s3;s3;s1s5;s6;s7s8;s2s4;s4;s4;s5;s6;s8;s9;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26519.inp" -scrdir="/scratch/" chk=000036023-Freq.chk nprocshared=4 mem=3GB #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 000036023 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 79 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 78.9183361 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 0 0 0 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 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| 0.000151 0.000053 0.074808 0.022410 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.410128e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 414.8710359242 113 259 113 34 34 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 16 16 16 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 189.9962999999999 AuxInfo=1/0/N:8,6,9,4,10,5,3,7,1,2/CRV:1.3,2.3,3.3,5.2,6.3,7.3,8.3,10.1/rA:16BrN1C3CC3C3C3C3C3C2HHHHHH/rB:;;s3;s3;s3;s1s5;s6;s7s8;s2s4;s4;s4;s5;s6;s8;s9;/rC:;;;;;;;;;;;;;;;; 0.000000 7.832544 0.000000 4.249428 3.586632 0.000000 5.433254 2.664030 1.534383 0.000000 2.917909 4.944394 1.418561 2.528398 0.000000 4.770873 3.625545 1.413535 2.587404 2.447466 0.000000 1.964945 6.001662 2.439022 3.826974 1.407127 2.805954 0.000000 4.241523 4.993117 2.449438 3.876847 2.822439 1.413628 2.423167 0.000000 2.925092 6.050038 2.847254 4.380766 2.462687 2.458564 1.410385 1.412918 0.000000 6.733152 1.192500 2.529677 1.471533 3.821621 2.914201 4.968566 4.327744 5.199878 0.000000 5.533031 3.187183 2.175005 1.107717 2.795456 3.320117 4.133192 4.511134 4.855645 2.099032 0.000000 5.562396 3.185088 2.174502 1.108105 2.820071 3.296987 4.148163 4.492800 4.852859 2.098231 1.773160 0.000000 3.008217 5.355278 2.188475 2.720397 1.095361 3.444337 2.174459 3.917740 3.449851 4.170974 2.703317 2.751018 0.000000 5.866121 2.918544 2.177984 2.809840 3.441355 1.095253 3.901195 2.178179 3.447502 2.544520 3.600937 3.565103 4.352872 0.000000 5.094913 5.422724 3.440289 4.761194 3.917433 2.176829 3.416404 1.094994 2.169834 4.961550 5.431512 5.405522 5.012729 2.505773 0.000000 3.030495 7.074826 3.940639 5.473993 3.451974 3.452617 2.182642 2.186564 1.093395 6.267930 5.925837 5.922885 4.349381 4.354355 2.510723 0.000000 C8H6BrN C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 189.9962999999999 AuxInfo=1/0/N:8,6,9,4,10,5,3,7,1,2/CRV:1.3,2.3,3.3,5.2,6.3,7.3,8.3,10.1/rA:16BrN1C3CC3C3C3C3C3C2HHHHHH/rB:;;s3;s3;s3;s1s5;s6;s7s8;s2s4;s4;s4;s5;s6;s8;s9;/rC:;;;;;;;;;;;;;;;; 2.8476885 0.3784569 0.3347798 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= 2556 NPrTT= 12933 LenC2= 2478 LenP2D= 9132. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 113 RedAO= T EigKep= 9.47D-04 NBF= 113 NBsUse= 113 1.00D-06 EigRej= -1.00D+00 NBFU= 113 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= 112 112 112 112 113 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 1 1 -375.930385302813 -375.931258286717 -0.000872983905 -376.001792956511 -0.070534669794 -375.796438509464 0.205354447047 -376.043288555929 -0.246850046465 -376.060415751847 -0.017127195918 -376.060683608454 -0.000267856607 -376.060704862566 -0.000021254112 -376.060707704117 -0.000002841551 -376.060708043890 -0.000000339772 -376.060708059075 -0.000000015185 -376.060708061607 -0.000000002533 -376.060708061781 -0.000000000174 -376.060708061793 -0.000000000011 -376.060708061794 -0.000000000001 -376.060708062 15 3.652139397207e+02 -1.697411847535e+03 5.412661638279e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=21755998. IVT= 58429 IEndB= 58429 NGot= 402653184 MDV= 381848295 LenX= 381848295 LenY= 381835085 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= 6441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 16. Will process 17 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111 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= 402652907 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=21747103. 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= 6441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 5.27D-15 1.96D-09 XBig12= 2.81D+02 7.00D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 5.27D-15 1.96D-09 XBig12= 1.24D+02 4.09D+00. 48 vectors produced by pass 2 Test12= 5.27D-15 1.96D-09 XBig12= 1.31D+00 1.72D-01. 48 vectors produced by pass 3 Test12= 5.27D-15 1.96D-09 XBig12= 2.44D-03 1.04D-02. 36 vectors produced by pass 4 Test12= 5.27D-15 1.96D-09 XBig12= 2.78D-07 8.80D-05. 8 vectors produced by pass 5 Test12= 5.27D-15 1.96D-09 XBig12= 1.89D-11 5.02D-07. 1 vectors produced by pass 6 Test12= 5.27D-15 1.96D-09 XBig12= 1.99D-15 5.24D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 237 with 51 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 99.81 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 158.133 9.397 98.146 -0.011 -0.196 43.143 283.957 32.787 196.041 -0.292 -0.670 63.442 (Enter /mnt/data/applications/G09/g09/l716.exe) PT379.800S Fri May 5 07:41:50 2017 -14.02832 -9.97858 -9.96820 -9.96385 -9.95401 -9.93712 -9.93443 -9.93318 -9.92884 -0.85197 -0.81833 -0.76987 -0.73999 -0.69216 -0.67350 -0.57258 -0.56358 -0.48858 -0.47712 -0.44002 -0.43546 -0.41948 -0.40519 -0.39346 -0.35738 -0.34172 -0.33116 -0.31335 -0.30626 -0.30582 -0.28821 -0.26481 -0.24908 -0.23266 -0.06825 -0.06213 -0.05900 -0.02581 -0.01830 0.03538 0.04227 0.04610 0.06824 0.07167 0.08728 0.11511 0.12372 0.13481 0.14574 0.16069 0.17722 0.19075 0.19498 0.21401 0.24302 0.25041 0.25492 0.28658 0.29257 0.30323 0.31406 0.33294 0.34213 0.34995 0.35238 0.37239 0.37821 0.38121 0.39762 0.40300 0.40431 0.41384 0.43071 0.43698 0.45911 0.46762 0.48155 0.48333 0.52588 0.53615 0.59725 0.60749 0.60974 0.61777 0.64211 0.68788 0.73146 0.76329 0.79470 0.89020 0.90217 0.91990 0.94823 0.97373 1.00888 1.02772 1.04868 1.13099 1.22597 1.26475 1.29290 1.35133 1.42531 7.48571 22.26288 22.48460 22.50559 22.53085 22.60746 22.64869 22.66876 22.75129 31.47637 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Br N C C C C C C C C H H H H H H 0.011707 -0.011356 0.424267 -0.519983 -0.304129 -0.380081 -0.194573 -0.211509 -0.204134 -0.154499 0.267822 0.268913 0.252125 0.259104 0.239942 0.256385 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 Br N C C C C C C C C 0.011707 -0.011356 0.424267 0.016751 -0.052004 -0.120977 -0.194573 0.028433 0.052251 -0.154499 0.00000 -6.76501305e-01 -2.31536029e-01 4.07780743e-02 1.58133474e+02 9.39680684e+00 9.81463786e+01 -1.07470171e-02 -1.95638985e-01 4.31426137e+01 -11.0109 -9.0859 -1.5449 -0.0006 -0.0005 0.0004 17.9348 107.3467 149.6559 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 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 17.5736 107.3453 149.6537 173.1597 195.6162 288.6532 348.4613 353.0745 426.8115 430.0958 510.2922 619.5572 659.8132 685.8416 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