Gaussian 09 GINC-KIMIK2032 CBGUSER 000274850 EM64L-G09RevD.01 9-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 286.04719999999986 0 1 AuxInfo=1/0/N:15,13,12,14,9,10,11,16,17,1,7,8,6,3,4,5,2/E:(8,9)(11,12)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.2,15.2,16.2/rA:27BrNN2N2N2NNNC3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s2;;;;s2s9;s3s4s9;s9;s10;s1s12;s13s14;s3s5s7;s4s5s8;s12;s13;s15;s2;s6;s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28406.inp" -scrdir="/scratch/" chk=000274850.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000274850 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 79 14 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 78.9183361 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 2 2 2 3 3 4 4 5 5 6 6 7 7 7 8 8 8 9 9 9 10 12 12 13 13 14 15 14 6 10 21 11 16 11 17 16 17 22 23 16 24 25 17 26 27 10 11 12 13 14 18 15 19 15 20 1.9066 1.4423 1.4266 1.045 1.3689 1.3937 1.375 1.3907 1.3867 1.3834 1.0298 1.0292 1.3725 1.0088 1.0078 1.3806 1.0102 1.0094 1.424 1.4787 1.4086 1.4169 1.3906 1.0973 1.3883 1.0898 1.4008 1.0925 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 6 6 10 11 11 16 2 2 22 16 16 24 17 17 26 10 10 11 2 2 9 3 3 4 9 9 14 10 10 15 1 1 12 13 13 14 3 3 5 4 4 5 2 2 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 10 21 21 16 17 17 22 23 23 24 25 25 26 27 27 11 12 12 9 13 13 4 9 9 14 18 18 15 19 19 12 15 15 14 20 20 5 7 7 5 8 8 115.711 108.8873 112.6474 116.393 116.3819 114.4601 108.0081 106.7249 105.1064 120.0962 120.3263 118.993 119.0086 119.1406 117.4908 123.9343 119.3352 116.7302 119.087 121.5541 118.8924 123.5749 117.3839 119.013 120.2574 119.2877 120.4549 121.0292 120.086 118.8644 119.6578 119.3604 120.9805 119.4528 120.0267 120.5201 124.5382 117.5543 117.8967 124.6417 117.597 117.7274 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 10 10 21 21 6 6 21 21 16 16 11 11 17 17 11 11 17 17 16 16 24 24 25 25 26 26 27 27 11 11 12 12 10 10 12 12 10 10 11 11 2 2 9 9 9 9 18 18 10 10 19 19 1 1 12 12 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 6 6 6 6 10 10 10 10 11 11 16 16 11 11 17 17 16 16 17 17 16 16 16 16 17 17 17 17 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 22 23 22 23 9 13 9 13 4 9 5 7 3 9 5 8 3 7 4 8 3 5 3 5 4 5 4 5 2 13 2 13 3 4 3 4 14 18 14 18 15 19 15 19 1 15 1 15 14 20 14 20 13 20 13 20 -67.2949 -179.8656 164.6493 52.0787 -168.8136 19.1111 -42.6428 145.2819 0.3113 -177.7347 -0.1113 178.6627 0.2282 178.2442 -1.0537 176.7755 -0.6008 -179.371 1.2113 -176.6153 4.8708 -176.2718 176.0171 -5.1255 170.06 -11.9576 14.072 -167.9455 10.2851 -177.4267 -169.5364 2.7518 -144.2112 37.6503 35.6145 -142.524 -1.7702 178.1865 178.3957 -1.6477 170.1553 -11.5045 -1.9349 176.4052 -179.6793 -0.0985 0.3645 179.9454 0.0877 179.8637 -178.2723 1.5036 -179.4631 0.762 0.9548 -178.8201 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 136 162 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 27 27 27 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= 7381 NPrTT= 37773 LenC2= 6759 LenP2D= 22444. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 191 RedAO= T EigKep= 5.35D-04 NBF= 191 NBsUse= 191 1.00D-06 EigRej= -1.00D+00 NBFU= 191 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 136 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00402 0.00433 0.00962 0.01557 0.01678 0.01809 0.01850 0.01874 0.01879 0.01907 0.01929 0.02025 0.02044 0.02047 0.02058 0.02073 0.02091 0.02121 0.02149 0.02183 0.02813 0.03324 0.04328 0.06254 0.14920 0.15292 0.15919 0.15947 0.15990 0.16001 0.16002 0.16020 0.16106 0.17811 0.18151 0.22327 0.22873 0.23365 0.24502 0.24847 0.24980 0.24997 0.25020 0.25075 0.25382 0.26293 0.26411 0.32663 0.33984 0.34518 0.34872 0.35667 0.38354 0.40600 0.42400 0.42791 0.43086 0.43778 0.44451 0.45144 0.45586 0.45950 0.46011 0.46129 0.46188 0.46327 0.47009 0.47524 0.47996 0.49072 0.49491 0.50317 0.50645 0.52913 0.84309 RFO step: Lambda=-3.50987259D-07. 1 2 3 0.00165259 0.00000402 0.00000000 0.00000224 0.00000084 0.00000084 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 3.72504 2.66322 2.62147 1.97394 2.59490 2.58860 2.61751 2.60205 2.59941 2.58072 1.93595 1.93540 2.58882 1.92143 1.92110 2.59296 1.92143 1.91956 2.73407 2.78450 2.69625 2.70123 2.63608 2.06420 2.64795 2.06475 2.67956 2.06819 2.10813 2.16909 2.00592 2.02354 2.02254 1.98584 1.99150 1.99128 2.00172 2.07635 2.08275 2.12409 2.07181 2.09433 2.11704 2.15601 2.07409 2.05308 2.10031 2.10879 2.07409 2.14483 2.05711 2.08125 2.10633 2.04584 2.13101 2.11608 2.05043 2.11667 2.08895 2.08118 2.11305 2.08273 2.09748 2.10298 2.19752 2.04447 2.04119 2.19211 2.04759 2.04349 -1.96015 1.97497 1.17170 -1.17637 3.13629 -0.00502 0.00359 -3.13773 0.00097 -3.14079 -0.00031 3.14154 -0.00063 3.14113 -0.00042 3.14055 -0.00061 3.14073 0.00099 -3.13998 -0.00027 3.14156 -3.14157 0.00026 -3.14104 -0.00001 0.00059 -3.14157 -0.00107 3.14025 3.14028 -0.00158 3.13930 -0.00245 -0.00205 3.13938 0.00065 -3.14130 -3.14117 0.00007 -3.14033 0.00037 0.00154 -3.14095 -3.14100 0.00039 0.00097 -3.14083 -0.00051 3.14141 -3.14118 0.00074 3.14092 -0.00100 -0.00047 3.14079 -0.00004 0.00008 0.00010 -0.00001 -0.00003 -0.00003 0.00001 0.00000 -0.00001 0.00001 -0.00006 0.00011 -0.00003 -0.00002 -0.00002 -0.00004 -0.00004 -0.00003 0.00008 0.00003 0.00000 -0.00002 -0.00003 0.00000 -0.00005 0.00001 -0.00004 -0.00001 -0.00004 0.00002 0.00002 0.00004 0.00002 -0.00002 0.00002 0.00001 -0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00021 -0.00004 -0.00017 0.00019 -0.00016 -0.00003 -0.00004 -0.00011 0.00016 0.00004 -0.00001 -0.00003 0.00004 -0.00004 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00003 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00016 0.00008 0.00024 0.00002 -0.00004 -0.00001 -0.00008 -0.00006 -0.00004 -0.00004 -0.00015 0.00013 -0.00008 0.00000 -0.00001 -0.00008 -0.00002 -0.00002 -0.00001 0.00000 -0.00007 -0.00010 -0.00001 0.00001 -0.00002 0.00000 -0.00007 0.00000 -0.00013 0.00013 -0.00001 -0.00006 -0.00003 -0.00010 0.00004 0.00011 -0.00002 0.00004 0.00002 -0.00006 0.00005 -0.00001 -0.00004 0.00006 0.00004 -0.00010 0.00011 -0.00006 -0.00004 0.00003 0.00001 -0.00004 -0.00001 0.00007 -0.00006 0.00003 -0.00007 0.00004 0.00003 -0.00001 -0.00002 0.00001 0.00003 -0.00004 0.00008 -0.00004 -0.00004 0.00008 0.00000 -0.00008 -0.00205 -0.00219 0.00001 -0.00014 0.00099 0.00136 -0.00088 -0.00051 0.00021 -0.00015 -0.00021 -0.00043 -0.00014 0.00023 0.00005 -0.00011 0.00012 0.00034 -0.00003 0.00012 0.00014 -0.00006 -0.00006 -0.00027 -0.00023 -0.00036 -0.00019 -0.00033 0.00047 0.00011 0.00082 0.00045 0.00065 0.00030 0.00031 -0.00004 -0.00038 -0.00022 -0.00006 0.00010 -0.00063 -0.00030 -0.00026 0.00007 0.00002 0.00010 -0.00014 -0.00006 -0.00002 0.00016 -0.00036 -0.00019 0.00018 0.00000 0.00010 -0.00007 -0.00005 0.00004 -0.00007 -0.00010 0.00000 -0.00001 0.00006 0.00003 0.00003 0.00011 -0.00007 0.00017 0.00003 -0.00003 -0.00002 0.00001 -0.00005 -0.00003 0.00002 0.00009 0.00002 -0.00002 0.00002 -0.00002 -0.00003 0.00004 -0.00004 -0.00003 -0.00003 0.00006 -0.00001 0.00012 0.00009 0.00007 -0.00023 0.00004 -0.00003 0.00005 -0.00002 -0.00002 -0.00004 0.00006 -0.00002 0.00023 -0.00010 -0.00013 0.00024 -0.00026 0.00001 -0.00010 -0.00016 0.00026 0.00009 -0.00003 -0.00006 0.00006 -0.00006 0.00001 0.00003 0.00000 -0.00003 -0.00003 0.00001 0.00002 -0.00009 0.00001 0.00008 -0.00010 0.00005 0.00005 -0.00264 -0.00240 0.00132 0.00156 0.00348 0.00253 -0.00013 -0.00108 -0.00010 0.00032 -0.00027 0.00080 0.00038 -0.00004 -0.00035 0.00091 0.00031 -0.00077 0.00002 -0.00123 -0.00023 0.00075 -0.00082 0.00016 -0.00061 0.00054 -0.00098 0.00017 0.00043 0.00137 -0.00027 0.00066 -0.00069 -0.00029 0.00001 0.00041 -0.00006 0.00005 -0.00072 -0.00061 -0.00001 0.00051 -0.00095 -0.00042 0.00007 -0.00028 -0.00005 -0.00040 0.00061 0.00018 0.00007 -0.00037 -0.00035 0.00010 0.00001 0.00045 -0.00020 0.00012 0.00017 -0.00008 -0.00004 -0.00002 -0.00002 -0.00003 -0.00001 0.00006 -0.00021 0.00030 -0.00005 -0.00004 -0.00004 -0.00007 -0.00007 -0.00005 0.00001 0.00009 -0.00006 -0.00012 0.00001 -0.00002 -0.00005 0.00004 -0.00010 -0.00003 -0.00016 0.00020 -0.00001 0.00007 0.00006 -0.00003 -0.00018 0.00016 -0.00005 0.00008 0.00000 -0.00008 0.00001 0.00005 -0.00006 0.00029 -0.00006 -0.00023 0.00035 -0.00032 -0.00003 -0.00007 -0.00015 0.00022 0.00008 0.00004 -0.00012 0.00009 -0.00014 0.00005 0.00006 -0.00001 -0.00005 -0.00002 0.00004 -0.00002 -0.00001 -0.00003 0.00004 -0.00002 0.00005 -0.00003 -0.00469 -0.00459 0.00132 0.00142 0.00447 0.00389 -0.00101 -0.00159 0.00011 0.00017 -0.00048 0.00037 0.00025 0.00019 -0.00030 0.00080 0.00043 -0.00042 -0.00001 -0.00111 -0.00009 0.00069 -0.00088 -0.00011 -0.00083 0.00017 -0.00117 -0.00016 0.00091 0.00148 0.00055 0.00112 -0.00004 0.00002 0.00032 0.00037 -0.00044 -0.00017 -0.00078 -0.00051 -0.00064 0.00022 -0.00121 -0.00035 0.00010 -0.00019 -0.00018 -0.00047 0.00060 0.00033 -0.00029 -0.00056 -0.00017 0.00010 0.00012 0.00038 3.72484 2.66334 2.62164 1.97386 2.59485 2.58858 2.61748 2.60202 2.59940 2.58078 1.93574 1.93570 2.58877 1.92139 1.92106 2.59289 1.92135 1.91950 2.73408 2.78460 2.69619 2.70111 2.63609 2.06418 2.64790 2.06479 2.67946 2.06816 2.10797 2.16929 2.00591 2.02361 2.02260 1.98581 1.99132 1.99144 2.00167 2.07643 2.08275 2.12401 2.07183 2.09438 2.11698 2.15630 2.07403 2.05285 2.10066 2.10847 2.07406 2.14475 2.05696 2.08147 2.10641 2.04588 2.13089 2.11617 2.05029 2.11673 2.08901 2.08117 2.11300 2.08271 2.09752 2.10296 2.19751 2.04444 2.04123 2.19209 2.04763 2.04347 -1.96484 1.97038 1.17301 -1.17495 3.14076 -0.00113 0.00257 -3.13932 0.00108 -3.14063 -0.00079 -3.14127 -0.00039 3.14132 -0.00072 3.14135 -0.00018 3.14030 0.00098 -3.14109 -0.00035 -3.14094 3.14074 0.00015 3.14131 0.00016 -0.00058 3.14145 -0.00016 -3.14146 3.14083 -0.00047 3.13927 -0.00243 -0.00173 3.13975 0.00021 -3.14147 3.14124 -0.00044 -3.14097 0.00059 0.00032 -3.14130 -3.14090 0.00021 0.00078 -3.14129 0.00009 -3.14145 -3.14147 0.00018 3.14075 -0.00090 -0.00036 3.14118 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000208 0.000045 0.008004 0.001652 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.420150e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 2 2 2 3 3 4 4 5 5 6 6 7 7 7 8 8 8 9 9 9 10 12 12 13 13 14 15 14 6 10 21 11 16 11 17 16 17 22 23 16 24 25 17 26 27 10 11 12 13 14 18 15 19 15 20 1.9712 1.4093 1.3872 1.0446 1.3732 1.3698 1.3851 1.3769 1.3755 1.3657 1.0245 1.0242 1.3699 1.0168 1.0166 1.3721 1.0168 1.0158 1.4468 1.4735 1.4268 1.4294 1.395 1.0923 1.4012 1.0926 1.418 1.0944 -DE/DX = 0.0|-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 = -0.0001|-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 = 0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 6 6 10 11 11 16 2 2 22 16 16 24 17 17 26 10 10 11 2 2 9 3 3 4 9 9 14 10 10 15 1 1 12 13 13 14 3 3 5 4 4 5 2 2 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 10 21 21 16 17 17 22 23 23 24 25 25 26 27 27 11 12 12 9 13 13 4 9 9 14 18 18 15 19 19 12 15 15 14 20 20 5 7 7 5 8 8 120.7871 124.2798 114.931 115.9405 115.8831 113.78 114.1044 114.0919 114.6899 118.966 119.3328 121.7012 118.7062 119.9964 121.2974 123.5305 118.8364 117.633 120.3389 120.8245 118.8365 122.8895 117.8636 119.2469 120.684 117.218 122.098 121.2424 117.481 121.2765 119.6879 119.243 121.0691 119.3314 120.1768 120.4917 125.9085 117.1397 116.9518 125.5984 117.3181 117.0835 -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 = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 10 10 21 21 6 6 21 21 16 16 11 11 17 17 11 11 17 17 16 16 24 24 25 25 26 26 27 27 11 11 12 12 10 10 12 12 10 10 11 11 2 2 9 9 9 9 18 18 10 10 19 19 1 1 12 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 6 6 6 6 10 10 10 10 11 11 16 16 11 11 17 17 16 16 17 17 16 16 16 16 17 17 17 17 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 22 23 22 23 9 13 9 13 4 9 5 7 3 9 5 8 3 7 4 8 3 5 3 5 4 5 4 5 2 13 2 13 3 4 3 4 14 18 14 18 15 19 15 19 1 15 1 15 14 20 14 20 13 20 13 -112.3082 113.1576 67.1332 -67.401 179.6965 -0.2875 0.2054 -179.7785 0.0553 -179.9543 -0.0178 -180.0031 -0.0363 179.9733 -0.024 179.9405 -0.0348 179.9504 0.0568 -179.9078 -0.0154 -180.002 180.0014 0.0148 180.0318 -0.0006 0.0336 180.0012 -0.0613 -180.077 179.925 -0.0908 179.8688 -0.1404 -0.1176 179.8732 0.0372 -179.9831 180.0243 0.004 -179.9278 0.021 0.088 -179.9631 -179.966 0.0225 0.0554 -179.9562 -0.0293 -180.0107 -179.9763 0.0423 179.9614 -0.0573 -0.0271 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 286.04719999999986 AuxInfo=1/0/N:15,13,12,14,9,10,11,16,17,1,7,8,6,3,4,5,2/E:(8,9)(11,12)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.2,15.2,16.2/rA:27BrNN2N2N2NNNC3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s2;;;;s2s9;s3s4s9;s9;s10;s1s12;s13s14;s3s5s7;s4s5s8;s12;s13;s15;s2;s6;s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.128289 0.000000 5.433945 4.141492 0.000000 6.451094 2.910471 2.417905 0.000000 7.721519 5.108381 2.461125 2.456643 0.000000 6.920038 1.442334 5.581302 4.156049 6.412060 0.000000 7.228056 6.289500 2.365631 4.123026 2.363890 7.717047 0.000000 8.737429 4.720808 4.131404 2.370437 2.365799 5.658764 4.726978 0.000000 4.185899 2.457236 2.433627 2.459577 4.267810 3.734007 4.798591 4.829772 0.000000 4.714016 1.426585 3.692159 3.039558 5.217903 2.429153 6.030440 5.261340 1.423989 0.000000 5.307401 2.951399 1.368883 1.374993 2.789727 4.361502 3.594766 3.605544 1.478727 2.562295 0.000000 2.862300 3.735705 2.844636 3.626773 5.038930 4.873813 5.025598 5.947091 1.408589 2.444839 2.458559 0.000000 4.165291 2.481630 4.834447 4.404865 6.572074 2.826095 7.190463 6.624191 2.446480 1.416946 3.833294 2.799359 0.000000 1.906582 4.223908 4.210570 4.809389 6.412547 5.056016 6.359637 7.158504 2.427345 2.807485 3.749143 1.390625 2.408741 0.000000 2.866382 3.745962 5.047198 5.132872 7.081609 4.214382 7.335381 7.457559 2.821485 2.441960 4.297714 2.429287 1.388306 1.400781 0.000000 6.722375 5.043655 1.393742 2.750777 1.386739 6.457463 1.372537 3.595295 3.698649 4.860711 2.347883 4.194067 6.106264 5.575548 6.407735 0.000000 7.540090 4.125981 2.752009 1.390710 1.383391 5.316189 3.588999 1.380588 3.713502 4.400158 2.350335 4.740087 5.781474 6.023871 6.471212 2.329266 0.000000 2.976379 4.615401 2.527205 3.875047 4.767072 5.850447 4.378893 6.030699 2.168068 3.437674 2.635916 1.097324 3.896663 2.164454 3.424405 3.763420 4.742776 0.000000 5.005095 2.731925 5.803672 5.112041 7.382548 2.484613 8.150952 7.177346 3.437949 2.177973 4.730311 3.888607 1.089790 3.391504 2.139103 7.024806 6.482504 4.985902 0.000000 2.978903 4.628751 6.110404 6.201239 8.171916 4.851340 8.368568 8.505566 3.913865 3.430772 5.389638 3.418664 2.153807 2.170272 1.092496 7.479866 7.549794 4.325617 2.461219 0.000000 6.655820 1.045026 3.912116 2.164916 4.402993 2.036723 5.904108 3.724980 2.658884 2.067687 2.659691 4.046611 3.302998 4.769355 4.484039 4.585192 3.279739 4.777105 3.620670 5.425143 0.000000 6.813604 2.014762 6.003395 4.914277 7.091569 1.029826 8.167046 6.552236 4.074394 2.702224 4.889894 5.050964 2.710108 5.027867 4.034928 6.983214 6.101271 6.075558 2.151686 4.525492 2.865348 0.000000 7.880115 1.998484 5.987579 4.397052 6.490655 1.029193 7.953597 5.515870 4.446674 3.273349 4.809070 5.691372 3.830582 5.997932 5.216926 6.694160 5.368443 6.605618 3.485357 5.865653 2.250407 1.634692 0.000000 6.794836 6.564719 2.550611 4.702415 3.284122 8.002871 1.008779 5.618247 4.882166 6.154336 3.907468 4.876171 7.186826 6.119691 7.178183 2.071257 4.396884 4.137858 8.182722 8.159236 6.328771 8.344827 8.317845 0.000000 8.214112 7.033567 3.287750 4.722146 2.556760 8.435311 1.007771 4.849565 5.706629 6.894601 4.414015 6.003350 8.106403 7.350063 8.307536 2.072748 3.921863 5.357135 9.040679 9.350657 6.557261 8.931229 8.584324 1.737456 0.000000 9.526339 5.711957 4.718005 3.281559 2.546398 6.645879 4.838595 1.010239 5.721441 6.239731 4.412119 6.764402 7.608874 8.022786 8.399978 3.915360 2.068652 6.733873 8.182528 9.456501 4.722219 7.535048 6.453694 5.803510 4.753012 0.000000 8.832167 4.509786 4.703143 2.553509 3.273750 5.247434 5.606880 1.009402 4.918505 5.132146 3.915241 6.092883 6.420120 7.189296 7.337085 4.393020 2.069329 6.313820 6.861869 8.337728 3.469896 6.210449 5.078470 6.454278 5.802870 1.726532 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0.90661 0.84582 -0.07999 -0.14018 0.16928 1.17438 0.81387 0.76436 0.37656 0.91937 0.84106 0.81086 -0.05654 -0.08854 0.16451 1.17447 0.81392 0.78179 0.36792 0.93322 0.77774 0.82220 -0.06239 0.21981 0.12945 1.17436 0.81389 0.75429 0.54878 0.91932 0.92537 0.77967 -0.00565 0.17673 0.19028 1.17428 0.81409 0.74704 0.51764 0.90467 0.92378 0.82358 0.04506 0.18558 0.24769 1.17439 0.81401 0.73891 0.67354 0.90955 0.82102 0.85160 0.02302 0.01235 0.24343 1.17438 0.81403 0.75641 0.51183 0.95231 0.88886 0.78125 0.16456 -0.03591 0.17500 1.17448 0.81431 0.78532 0.23823 0.87707 0.79343 0.83835 0.20855 0.13863 0.10431 1.17448 0.81431 0.78532 0.23557 0.87265 0.79605 0.83993 0.20097 0.15484 0.09164 0.50758 0.21809 0.51577 0.24177 0.51431 0.24000 0.47742 0.18974 0.50525 0.20945 0.50619 0.21443 0.49094 0.17103 0.49272 0.17423 0.49286 0.17747 0.49372 0.18016 4.4346 -2.8264 -0.8147 5.3215 -94.6136 -95.6130 -101.7696 11.0320 -1.0053 7.5468 2.7185 1.7191 -4.4375 11.0320 -1.0053 7.5468 156.5645 -115.0618 -59.7629 37.4024 -30.8568 -28.2345 104.0959 -3.1083 -16.1234 41.4105 -4318.9821 -1534.3783 -746.3699 349.8217 230.8015 277.1396 -373.1774 218.2089 -388.3698 -1049.8682 -760.6889 -420.3783 -46.3898 96.9057 69.7132 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 286.04719999999986 AuxInfo=1/0/N:15,13,12,14,9,10,11,16,17,1,7,8,6,3,4,5,2/E:(8,9)(11,12)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.2,15.2,16.2/rA:27BrNN2N2N2NNNC3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s2;;;;s2s9;s3s4s9;s9;s10;s1s12;s13s14;s3s5s7;s4s5s8;s12;s13;s15;s2;s6;s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.195648 0.000000 5.394325 4.329152 0.000000 6.667923 2.648268 2.422764 0.000000 7.820705 5.086402 2.445152 2.439304 0.000000 7.018014 1.409317 5.738318 3.941140 6.367511 0.000000 7.126282 6.482379 2.337783 4.095328 2.340318 7.877662 0.000000 8.975668 4.415544 4.105324 2.347954 2.335396 5.349029 4.673860 0.000000 4.271594 2.458699 2.438863 2.466597 4.253317 3.756407 4.776625 4.814180 0.000000 4.808442 1.387220 3.788202 2.949424 5.200801 2.431444 6.103113 5.143543 1.446807 0.000000 5.392349 2.961607 1.373160 1.385125 2.779867 4.370752 3.571822 3.591180 1.473496 2.572867 0.000000 2.924946 3.745581 2.777477 3.744465 5.068170 4.905298 4.936004 6.052949 1.426792 2.473913 2.481354 0.000000 4.249877 2.449448 4.912398 4.375687 6.572573 2.841090 7.249600 6.562941 2.476179 1.429429 3.854380 2.824396 0.000000 1.971206 4.224478 4.171854 4.916110 6.442731 5.090289 6.288978 7.261449 2.452132 2.837260 3.773516 1.394953 2.433245 0.000000 2.937204 3.732090 5.075089 5.185407 7.104659 4.242321 7.337796 7.494568 2.854848 2.466664 4.326731 2.449100 1.401233 1.417964 0.000000 6.707186 5.156376 1.369826 2.725390 1.375549 6.540082 1.369946 3.553836 3.674874 4.897397 2.325429 4.147192 6.138178 5.541672 6.413439 0.000000 7.723378 3.941943 2.733209 1.376944 1.365659 5.134565 3.548673 1.372134 3.700822 4.324703 2.340876 4.821619 5.748757 6.100215 6.504554 2.296106 0.000000 3.054816 4.611294 2.346130 4.011771 4.786113 5.862887 4.187881 6.169737 2.157446 3.449433 2.631106 1.092326 3.916425 2.181378 3.450777 3.653681 4.842330 0.000000 5.115903 2.653747 5.885105 5.020892 7.348108 2.456639 8.219297 7.036758 3.453613 2.162986 4.729362 3.916780 1.092621 3.435262 2.178758 7.048981 6.392174 5.008605 0.000000 3.037303 4.615572 6.136430 6.260960 8.198179 4.884203 8.368238 8.553609 3.949274 3.457208 5.420890 3.438604 2.168641 2.187077 1.094439 7.485218 7.590253 4.357038 2.518660 0.000000 6.706623 1.044565 3.855018 1.779268 4.192550 2.176142 5.817306 3.371071 2.576036 2.058426 2.506837 3.993377 3.359017 4.761314 4.523825 4.455371 2.969315 4.672172 3.685275 5.488014 0.000000 7.610196 2.053043 6.228834 4.331007 6.693957 1.024462 8.299595 5.507372 4.355541 3.095308 4.872959 5.512962 3.474987 5.703295 4.843016 6.956430 5.429050 6.448360 3.019905 5.435781 2.613316 0.000000 7.617550 2.052674 6.233586 4.334708 6.696603 1.024168 8.303467 5.508997 4.361269 3.099881 4.877750 5.519741 3.480667 5.710388 4.849662 6.960189 5.431625 6.455316 3.024027 5.442402 2.614307 1.724811 0.000000 6.551163 6.833280 2.508943 4.670973 3.264294 8.242502 1.016777 5.569698 4.843788 6.254130 3.871775 4.702886 7.258587 5.972962 7.151008 2.063917 4.356610 3.798382 8.285900 8.125608 6.292878 8.705358 8.709767 0.000000 8.137697 7.205613 3.262868 4.680269 2.514493 8.575111 1.016602 4.771834 5.684151 6.955420 4.388104 5.932195 8.159779 7.294484 8.314439 2.067544 3.864034 5.203653 9.098019 9.355967 6.451136 8.956250 8.959576 1.775856 0.000000 9.786516 5.432317 4.682760 3.268978 2.503348 6.345967 4.764865 1.016775 5.712700 6.133794 4.400061 6.881359 7.558222 8.140599 8.450327 3.863307 2.063206 6.887662 8.050951 9.519384 4.387845 6.471330 6.472598 5.737089 4.643595 0.000000 9.167710 3.985444 4.693047 2.535290 3.263492 4.705516 5.574918 1.015785 4.908421 4.943780 3.908811 6.255804 6.312445 7.346509 7.385154 4.368224 2.075623 6.539893 6.638806 8.400726 2.971289 4.792485 4.793737 6.422497 5.746740 1.771642 0.000000 0.5169997 0.1970044 0.1427688 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= 186 186 186 186 186 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 7381 NPrTT= 37773 LenC2= 6759 LenP2D= 22480. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 191 RedAO= T EigKep= 5.04D-04 NBF= 191 NBsUse= 191 1.00D-06 EigRej= -1.00D+00 NBFU= 191 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= 185 185 186 186 186 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -744.385714304066 -744.429697423803 -0.043983119737 -744.632946220645 -0.203248796842 -744.627852470303 0.005093750342 -744.648289299026 -0.020436828722 -744.650637564257 -0.002348265231 -744.650799857625 -0.000162293368 -744.650812127603 -0.000012269979 -744.650814669084 -0.000002541481 -744.650814813985 -0.000000144900 -744.650814844678 -0.000000030694 -744.650814847361 -0.000000002682 -744.650814847697 -0.000000000336 -744.650814847717 -0.000000000021 -744.650814847743 -0.000000000025 -744.650814848 15 7.325273507263e+02 -3.952680235030e+03 1.364622136746e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=171782803. IVT= 130339 IEndB= 130339 NGot= 939524096 MDV= 771280142 LenX= 771280142 LenY= 771243220 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= 18336 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 1.74471893e+00 -1.11198573e+00 -3.20533452e-01 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 35 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.011154483 0.018033774 0.007649238 0.006234675 0.023952897 -0.008984476 0.010397713 0.006239600 0.004588874 0.007439619 -0.008953479 -0.004073109 -0.005490684 -0.001503584 0.000161660 -0.009294376 -0.016833974 -0.003490213 -0.004222127 -0.006484536 -0.004750211 -0.005647404 0.009020108 0.004404965 0.006771327 0.005828227 0.001796106 0.014283554 -0.017651981 -0.001103034 0.012684902 0.002118291 0.000533400 0.006930116 0.006866314 0.003133275 0.002551907 -0.013854772 -0.005154212 0.000237806 -0.005256432 -0.001851192 -0.010620180 0.004022211 0.001382728 -0.009520321 -0.005659594 -0.013618322 -0.005869874 0.002552927 0.012783624 0.000391114 -0.003573740 -0.001333005 -0.000403172 -0.002021791 -0.001160681 -0.001221879 0.000254966 -0.000234724 -0.004689155 0.004885663 0.009679857 -0.004853657 0.000617578 0.002849717 0.003510175 -0.001134260 -0.003665073 -0.007854736 0.001985895 0.003884847 0.008848741 -0.000484197 -0.003727924 0.007926958 0.001766301 0.003999950 -0.007366561 -0.004732411 -0.003702066 0.023952897 0.007443050 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -744.677071252256 -744.677093120350 -0.000021868095 -744.677093111802 0.000000008548 -744.677093317493 -0.000000205691 -744.677093396190 -0.000000078697 -744.677093401526 -0.000000005336 -744.677093401657 -0.000000000132 -744.677093401730 -0.000000000072 -744.677093401706 0.000000000024 -744.677093402 9 7.324225731423e+02 -3.956726457800e+03 1.366838089589e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=171782803. IVT= 130339 IEndB= 130339 NGot= 939524096 MDV= 771280142 LenX= 771280142 LenY= 771243220 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= 18336 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.21284 0.78362 1.26215 1.15361 1.24546 0.45938 0.37870 0.46542 0.02931 0.01822 0.02074 1.15911 0.83120 0.81688 0.74555 1.00896 0.97408 1.11241 0.21157 0.19383 0.35879 1.15966 0.83038 0.87757 0.73718 0.96350 1.01605 0.97909 0.03289 0.22906 0.30158 1.15960 0.83048 0.86427 0.76236 0.94271 1.04499 0.98544 0.03184 0.31331 0.32228 1.15966 0.83045 0.87981 0.72014 1.11104 0.91567 0.93287 0.30464 0.05974 0.20901 1.15924 0.83133 0.83017 0.75145 1.22033 0.89789 0.95681 0.54963 0.17764 0.20321 1.15907 0.83134 0.82443 0.71997 0.99680 1.03352 1.12501 0.18453 0.28722 0.42047 1.15906 0.83135 0.82335 0.71897 0.99032 1.03975 1.12679 0.19218 0.28319 0.42229 1.17425 0.81387 0.74262 0.48665 0.88219 0.88632 0.86569 -0.05869 -0.04493 0.11995 1.17444 0.81383 0.76917 0.36471 0.92870 0.83510 0.79224 -0.06896 0.01339 0.11227 1.17447 0.81392 0.77995 0.33735 0.93218 0.81870 0.77856 -0.07850 0.13594 0.17883 1.17437 0.81391 0.75430 0.56287 0.91974 0.89093 0.80756 -0.05312 0.18087 0.18216 1.17432 0.81410 0.74922 0.52619 0.89698 0.89935 0.83736 0.07497 0.17819 0.21217 1.17446 0.81401 0.73741 0.69717 0.90033 0.81383 0.82793 0.01984 0.08550 0.19156 1.17442 0.81405 0.75833 0.52433 0.94898 0.85583 0.79947 0.15814 0.00302 0.12802 1.17444 0.81427 0.78538 0.22174 0.88718 0.84013 0.80265 0.21721 0.08914 0.15290 1.17444 0.81427 0.78531 0.20223 0.88166 0.84530 0.80282 0.19519 0.10107 0.13508 0.50715 0.20011 0.50810 0.21282 0.51305 0.24443 0.46119 0.15977 0.49825 0.20584 0.49836 0.20550 0.48718 0.17581 0.48829 0.17829 0.48754 0.17632 0.49029 0.18567 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 Br N N N N N N N C C C C C C C C C H H H H H H H H H H -0.029457 -0.412382 -0.126958 -0.257280 -0.123028 -0.577684 -0.582369 -0.587244 0.132082 0.265121 0.128615 -0.233583 -0.362855 -0.262030 -0.164593 0.014950 0.062636 0.292745 0.279081 0.242526 0.379036 0.295913 0.296137 0.337017 0.333420 0.336142 0.324040 0.00000 1.95556337e+00 -1.37705051e+00 -1.11527309e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.9705 -3.5001 -2.8347 6.7077 -99.1379 -90.2007 -104.6392 7.2094 4.4280 13.0751 -1.1453 7.7918 -6.6466 7.2094 4.4280 13.0751 179.8213 -76.8825 -128.2385 80.5808 -29.7960 -52.6674 56.7308 -28.3501 -49.7493 34.9818 -4372.6627 -1474.2790 -979.4786 225.5498 372.9553 253.8109 -400.0639 416.2560 -502.6680 -959.7689 -946.7193 -354.5580 -73.7054 173.3482 80.8450 0 -744.6770934 7.075E-9 3.407E-5 -0.8514696,5.7930497,-4.9415802,5.3600488,3.2920887,9.7210403 C01 [X(C9H10Br1N7)] 1.9555634 -1.3770505 -1.1152731 @ 0.000013224 -0.000031467 -0.000026352 0.000019841 -0.000086317 -0.000003715 0.000011748 -0.000032147 -0.000005971 0.000072665 0.000064793 -0.000012311 0.000017779 0.000008208 0.000011414 -0.000036917 -0.000085408 0.000109329 -0.000020863 0.000000204 -0.000015556 -0.000005382 0.000033889 -0.000021027 -0.000018771 0.000029624 -0.000025293 -0.000013525 0.000055918 0.000078542 -0.000026237 0.000022527 0.000013160 0.000003364 -0.000028923 -0.000002293 -0.000011079 0.000081062 -0.000024985 -0.000004471 0.000030039 0.000018873 0.000024112 -0.000033617 0.000011352 -0.000018417 0.000031599 -0.000011108 0.000008394 -0.000063414 0.000017000 -0.000007699 0.000005267 0.000000414 0.000016937 -0.000032310 0.000006507 0.000012306 0.000008513 -0.000002371 -0.000006829 -0.000012993 0.000013824 -0.000006898 0.000039528 -0.000035767 -0.000008643 -0.000006401 -0.000108092 0.000019200 -0.000006450 -0.000009419 -0.000021434 -0.000000722 0.000003119 -0.000035159 -0.000003050 -0.000002404 0.000022754 0.000012049 0.000023128 286.04719999999986 AuxInfo=1/0/N:15,13,12,14,9,10,11,16,17,1,7,8,6,3,4,5,2/E:(8,9)(11,12)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.2,15.2,16.2/rA:27BrNN2N2N2NNNC3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s2;;;;s2s9;s3s4s9;s9;s10;s1s12;s13s14;s3s5s7;s4s5s8;s12;s13;s15;s2;s6;s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000274850 EM64L-G09RevD.01 9-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C9H10BrN7)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 286.04719999999986 0 1 AuxInfo=1/0/N:15,13,12,14,9,10,11,16,17,1,7,8,6,3,4,5,2/E:(8,9)(11,12)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.2,15.2,16.2/rA:27BrNN2N2N2NNNC3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s2;;;;s2s9;s3s4s9;s9;s10;s1s12;s13s14;s3s5s7;s4s5s8;s12;s13;s15;s2;s6;s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29161.inp" -scrdir="/scratch/" chk=000274850-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000274850 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 79 14 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 78.9183361 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000142 0.000047 0.009416 0.002782 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.131382e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1112.7886874863 191 443 191 60 60 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 27 27 27 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 286.04719999999986 AuxInfo=1/0/N:15,13,12,14,9,10,11,16,17,1,7,8,6,3,4,5,2/E:(8,9)(11,12)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.2,15.2,16.2/rA:27BrNN2N2N2NNNC3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s2;;;;s2s9;s3s4s9;s9;s10;s1s12;s13s14;s3s5s7;s4s5s8;s12;s13;s15;s2;s6;s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.195648 0.000000 5.394325 4.329152 0.000000 6.667923 2.648268 2.422764 0.000000 7.820705 5.086402 2.445152 2.439304 0.000000 7.018014 1.409317 5.738318 3.941140 6.367511 0.000000 7.126282 6.482379 2.337783 4.095328 2.340318 7.877663 0.000000 8.975669 4.415544 4.105325 2.347955 2.335397 5.349029 4.673860 0.000000 4.271594 2.458699 2.438863 2.466596 4.253317 3.756407 4.776624 4.814180 0.000000 4.808442 1.387220 3.788202 2.949424 5.200802 2.431444 6.103113 5.143544 1.446807 0.000000 5.392349 2.961607 1.373159 1.385125 2.779867 4.370752 3.571822 3.591181 1.473496 2.572868 0.000000 2.924947 3.745581 2.777476 3.744464 5.068169 4.905298 4.936004 6.052949 1.426791 2.473912 2.481353 0.000000 4.249878 2.449448 4.912397 4.375686 6.572573 2.841089 7.249599 6.562941 2.476179 1.429428 3.854379 2.824395 0.000000 1.971207 4.224478 4.171854 4.916109 6.442730 5.090289 6.288978 7.261450 2.452132 2.837260 3.773516 1.394953 2.433245 0.000000 2.937204 3.732090 5.075089 5.185407 7.104660 4.242321 7.337796 7.494569 2.854848 2.466664 4.326731 2.449100 1.401233 1.417964 0.000000 6.707186 5.156376 1.369826 2.725390 1.375549 6.540083 1.369946 3.553837 3.674874 4.897398 2.325429 4.147191 6.138178 5.541672 6.413439 0.000000 7.723378 3.941942 2.733209 1.376944 1.365659 5.134565 3.548673 1.372135 3.700822 4.324703 2.340876 4.821619 5.748756 6.100215 6.504554 2.296106 0.000000 3.054816 4.611294 2.346130 4.011771 4.786113 5.862887 4.187881 6.169738 2.157446 3.449433 2.631105 1.092326 3.916424 2.181377 3.450777 3.653681 4.842330 0.000000 5.115903 2.653747 5.885105 5.020892 7.348108 2.456638 8.219297 7.036758 3.453613 2.162986 4.729362 3.916780 1.092621 3.435262 2.178758 7.048981 6.392174 5.008605 0.000000 3.037303 4.615571 6.136429 6.260959 8.198179 4.884203 8.368237 8.553609 3.949274 3.457208 5.420890 3.438604 2.168641 2.187077 1.094439 7.485218 7.590253 4.357038 2.518660 0.000000 6.706623 1.044565 3.855017 1.779268 4.192550 2.176142 5.817306 3.371071 2.576035 2.058426 2.506837 3.993376 3.359017 4.761313 4.523825 4.455371 2.969314 4.672171 3.685275 5.488014 0.000000 7.610196 2.053043 6.228833 4.331006 6.693957 1.024462 8.299595 5.507373 4.355541 3.095307 4.872959 5.512961 3.474987 5.703294 4.843016 6.956430 5.429050 6.448360 3.019905 5.435780 2.613317 0.000000 7.617551 2.052674 6.233586 4.334708 6.696604 1.024168 8.303467 5.508997 4.361269 3.099881 4.877751 5.519741 3.480667 5.710388 4.849662 6.960190 5.431625 6.455316 3.024027 5.442402 2.614308 1.724812 0.000000 6.551163 6.833280 2.508944 4.670972 3.264294 8.242503 1.016776 5.569698 4.843788 6.254130 3.871775 4.702886 7.258587 5.972962 7.151008 2.063917 4.356610 3.798383 8.285900 8.125608 6.292878 8.705358 8.709767 0.000000 8.137698 7.205613 3.262868 4.680269 2.514493 8.575111 1.016602 4.771834 5.684151 6.955420 4.388104 5.932195 8.159779 7.294484 8.314440 2.067544 3.864034 5.203653 9.098020 9.355967 6.451135 8.956250 8.959576 1.775856 0.000000 9.786516 5.432317 4.682760 3.268979 2.503348 6.345968 4.764865 1.016775 5.712700 6.133794 4.400061 6.881358 7.558222 8.140599 8.450328 3.863308 2.063206 6.887662 8.050951 9.519384 4.387845 6.471331 6.472598 5.737089 4.643594 0.000000 9.167711 3.985444 4.693047 2.535290 3.263493 4.705516 5.574919 1.015786 4.908421 4.943780 3.908812 6.255803 6.312444 7.346508 7.385154 4.368225 2.075624 6.539894 6.638806 8.400725 2.971289 4.792485 4.793736 6.422498 5.746740 1.771644 0.000000 C9H10BrN7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 286.04719999999986 AuxInfo=1/0/N:15,13,12,14,9,10,11,16,17,1,7,8,6,3,4,5,2/E:(8,9)(11,12)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.2,15.2,16.2/rA:27BrNN2N2N2NNNC3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s2;;;;s2s9;s3s4s9;s9;s10;s1s12;s13s14;s3s5s7;s4s5s8;s12;s13;s15;s2;s6;s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5169997 0.1970044 0.1427688 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= 7381 NPrTT= 37773 LenC2= 6759 LenP2D= 22480. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 191 RedAO= T EigKep= 5.04D-04 NBF= 191 NBsUse= 191 1.00D-06 EigRej= -1.00D+00 NBFU= 191 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= 187 187 187 187 187 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -744.420006251311 -744.462581282777 -0.042575031466 -744.652758796782 -0.190177514005 -744.644935947580 0.007822849202 -744.675044751654 -0.030108804074 -744.676936001968 -0.001891250314 -744.677067238524 -0.000131236555 -744.677088696600 -0.000021458076 -744.677091220842 -0.000002524243 -744.677091435997 -0.000000215154 -744.677091460152 -0.000000024155 -744.677091463953 -0.000000003801 -744.677091464329 -0.000000000377 -744.677091464305 0.000000000024 -744.677091464322 -0.000000000017 -744.677091464 15 7.324225335714e+02 -3.956726497689e+03 1.366838185167e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=171783115. IVT= 130651 IEndB= 130651 NGot= 939524096 MDV= 771279830 LenX= 771279830 LenY= 771242908 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= 18336 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 939523631 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=171660777. 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= 18336 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 82 vectors produced by pass 0 Test12= 9.36D-15 1.19D-09 XBig12= 6.70D+02 1.69D+01. AX will form 82 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 9.36D-15 1.19D-09 XBig12= 1.57D+02 2.00D+00. 81 vectors produced by pass 2 Test12= 9.36D-15 1.19D-09 XBig12= 1.15D+00 2.45D-01. 81 vectors produced by pass 3 Test12= 9.36D-15 1.19D-09 XBig12= 1.49D-03 4.65D-03. 66 vectors produced by pass 4 Test12= 9.36D-15 1.19D-09 XBig12= 3.98D-07 6.74D-05. 15 vectors produced by pass 5 Test12= 9.36D-15 1.19D-09 XBig12= 3.18D-11 7.06D-07. 2 vectors produced by pass 6 Test12= 9.36D-15 1.19D-09 XBig12= 3.43D-15 5.67D-09. InvSVY: IOpt=1 It= 1 EMax= 5.32D-15 Solved reduced A of dimension 408 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 185.24 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 264.670 0.978 224.307 -0.016 0.030 66.742 470.563 -12.699 471.651 -0.004 0.010 100.671 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1613.400S Fri Mar 9 13:41:43 2018 -14.02997 -14.02537 -14.02371 -14.01748 -14.00354 -13.99839 -13.99275 -10.01893 -10.01374 -9.98541 -9.94996 -9.93996 -9.91434 -9.91062 -9.90286 -9.89585 -0.94959 -0.90149 -0.88140 -0.85243 -0.80592 -0.78791 -0.78636 -0.74902 -0.71149 -0.69059 -0.63821 -0.61413 -0.60794 -0.55755 -0.54419 -0.52537 -0.50796 -0.48647 -0.47823 -0.46837 -0.46618 -0.44565 -0.43129 -0.41395 -0.40973 -0.39462 -0.38759 -0.37280 -0.34997 -0.34203 -0.32567 -0.31044 -0.30779 -0.30750 -0.28583 -0.23863 -0.23396 -0.23387 -0.22779 -0.21926 -0.21500 -0.21242 -0.19839 -0.16788 -0.08084 -0.04055 -0.03054 -0.01800 -0.00389 0.04834 0.05328 0.05602 0.06201 0.06611 0.07055 0.07467 0.09605 0.10937 0.11128 0.12601 0.14066 0.14481 0.15539 0.16133 0.16346 0.16899 0.19248 0.19868 0.20796 0.21422 0.23330 0.23882 0.24709 0.25581 0.26234 0.27862 0.29213 0.29330 0.30346 0.30947 0.32105 0.32949 0.32994 0.34364 0.34706 0.35282 0.36045 0.36591 0.36826 0.38541 0.38579 0.39343 0.40174 0.40746 0.41450 0.42397 0.43231 0.44022 0.44505 0.44744 0.45247 0.45893 0.47191 0.49089 0.50616 0.50662 0.51192 0.51382 0.53033 0.53092 0.55570 0.56287 0.56682 0.57585 0.58632 0.61957 0.62337 0.63114 0.64374 0.65623 0.65864 0.71644 0.72561 0.73649 0.74154 0.75934 0.79237 0.80161 0.80603 0.84746 0.88432 0.90435 0.91194 0.91582 0.92651 0.93709 0.95351 0.96914 0.97314 0.99536 1.02089 1.05304 1.10211 1.11310 1.14631 1.18240 1.18659 1.20853 1.23619 1.27149 1.33917 1.35680 1.36595 1.42213 1.43268 1.46258 1.48434 1.54644 7.64154 22.29814 22.44036 22.44961 22.51859 22.58562 22.63842 22.70144 22.71759 22.79021 31.41315 31.44200 31.45147 31.50703 31.52083 31.53685 31.58794 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 Br N N N N N N N C C C C C C C C C H H H H H H H H H H -0.029431 -0.412270 -0.126975 -0.257201 -0.123070 -0.577666 -0.582445 -0.587280 0.132129 0.264902 0.128422 -0.233713 -0.362741 -0.261958 -0.164615 0.015023 0.062773 0.292773 0.279107 0.242528 0.379005 0.295913 0.296137 0.337024 0.333412 0.336148 0.324070 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Br N N N N N N N C C C C C C C C C -0.029431 -0.033265 -0.126975 -0.257201 -0.123070 0.014383 0.087991 0.072938 0.132129 0.264902 0.128422 0.059060 -0.083635 -0.261958 0.077914 0.015023 0.062773 0.00000 -2.50166242e+00 8.40114128e-01 5.68010039e-03 2.64670247e+02 9.77662383e-01 2.24307256e+02 -1.57768892e-02 2.97789789e-02 6.67415184e+01 -6.5775 -4.9179 -0.0005 -0.0002 0.0005 4.1849 32.6239 70.1339 85.3879 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 32.6095 70.1334 85.3869 85.6623 145.3168 165.2144 183.0667 200.3380 208.4879 209.0780 267.4312 295.7484 297.9454 329.2591 337.2108 358.2222 452.9370 461.7913 474.8870 490.8549 531.1144 533.9180 533.9364 547.4886 558.9859 589.7600 595.2158 649.1706 682.9566 685.8151 711.0893 751.5134 802.0059 812.4461 834.5132 868.7727 879.6996 917.3033 936.8323 975.6432 985.4492 999.1795 1066.5267 1092.8266 1128.9052 1144.6801 1158.9038 1226.8160 1228.7135 1256.5801 1313.0719 1324.2246 1371.5120 1411.2382 1424.1430 1459.3400 1481.9663 1494.6542 1513.3692 1519.1788 1587.9760 1599.3935 1608.0081 1632.4079 1663.1401 3136.3118 3154.7482 3178.6947 3181.6980 3440.5783 3554.5044 3558.9339 3568.0845 3714.6094 3717.4145 5.4231 5.3729 9.0574 4.4853 4.8968 4.9750 6.0856 7.2746 5.7822 7.5460 5.5617 1.3604 4.4289 2.8866 4.2274 4.4975 2.3404 1.4606 3.1422 1.2453 3.2035 1.4094 1.1083 1.0477 7.0117 7.4361 6.2366 5.8484 6.3600 7.1474 10.5007 5.3393 4.9403 5.8128 1.5406 1.1608 4.6876 10.7889 1.3914 1.3124 2.3191 3.6036 1.9634 2.8362 2.4812 2.6265 1.8842 1.5301 1.1697 4.8232 2.2344 3.7881 4.7594 5.8944 6.0070 3.3215 5.3854 2.5458 2.6048 4.1543 2.2034 1.4357 4.1262 2.2185 1.2155 1.0859 1.0891 1.0920 1.0947 1.0406 1.0442 1.0446 1.1042 1.1059 1.1055 0.0034 0.0156 0.0389 0.0194 0.0609 0.0800 0.1202 0.1720 0.1481 0.1944 0.2344 0.0701 0.2316 0.1844 0.2832 0.3400 0.2829 0.1835 0.4175 0.1768 0.5324 0.2367 0.1862 0.1850 1.2908 1.5239 1.3018 1.4521 1.7478 1.9807 3.1284 1.7767 1.8722 2.2606 0.6321 0.5162 2.1373 5.3487 0.7195 0.7361 1.3269 2.1197 1.3159 1.9957 1.8630 2.0277 1.4910 1.3569 1.0405 4.4871 2.2698 3.9138 5.2748 6.9166 7.1782 4.1677 6.9686 3.3508 3.5149 5.6490 3.2737 2.1639 6.2860 3.4832 1.9809 6.2934 6.3864 6.5007 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