Gaussian 09 GINC-KIMIK2068 CBGUSER 000223259 EM64L-G09RevD.01 3-Dec-2017 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 271.8962999999999 0 1 AuxInfo=1/0/N:10,11,5,6,7,8,9,1,2,4,3/CRV:3.3,4.3,5.3,6.3,7.3,11.2/rA:19BrBrN2NC3C3C3C3C3CCHHHHHHHH/rB:;;;;s3;s1s5s6;s2s5;s3s4s8;s5;s6;s10;s10;s10;s11;s11;s11;s4;s4;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12587.inp" -scrdir="/scratch/" chk=000223259.chk nprocshared=4 mem=3GB #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 000223259 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 79 79 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 78.9183361 78.9183361 14.0030740 14.0030740 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 3 3 2 2 0 0 0 0 0 0 0 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 (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 1 2 3 3 4 4 4 5 5 5 6 6 8 10 10 10 11 11 11 7 8 6 9 9 18 19 7 8 10 7 11 9 12 13 14 15 16 17 1.8956 1.8862 1.3579 1.3816 1.3769 1.0067 1.011 1.4103 1.3986 1.4858 1.4151 1.4898 1.4228 1.0988 1.1037 1.1036 1.1027 1.1018 1.1019 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 6 9 9 18 7 7 8 3 3 7 1 1 5 2 2 5 3 3 4 5 5 5 12 12 13 6 6 6 15 15 16 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 9 18 19 19 8 10 10 7 11 11 5 6 6 5 9 9 4 8 8 12 13 14 13 14 14 15 16 17 16 17 17 118.2507 122.4191 118.9962 116.8032 117.1108 120.4098 122.4794 121.6853 116.1237 122.1904 120.0897 118.9524 120.958 124.4661 115.4129 120.1174 116.9539 121.8739 121.1496 114.3489 111.1187 111.1927 106.596 106.5914 106.5492 112.1786 111.3219 111.2643 107.3315 107.2841 107.2027 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 9 9 6 6 18 18 19 19 8 8 10 10 7 7 10 10 7 7 7 8 8 8 3 3 11 11 3 3 3 7 7 7 2 2 5 5 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 8 8 8 8 6 6 9 9 9 9 9 9 7 7 7 7 8 8 8 8 10 10 10 10 10 10 7 7 7 7 11 11 11 11 11 11 9 9 9 9 7 11 4 8 3 8 3 8 1 6 1 6 2 9 2 9 12 13 14 12 13 14 1 5 1 5 15 16 17 15 16 17 3 4 3 4 -0.6166 179.6562 -177.5241 0.7675 -169.6156 12.0797 -5.3106 176.3847 179.9895 0.0009 0.0024 -179.9862 179.4228 0.1433 -0.5904 -179.8699 179.7107 -59.5673 58.9388 -0.2757 120.4463 -121.0476 -179.7456 0.2432 -0.035 179.9537 -0.2724 120.0229 -120.4668 -179.9981 -59.7028 59.8075 -179.8831 -1.6625 -0.5408 177.6798 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 96 114 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 19 19 19 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= 3240 NPrTT= 15801 LenC2= 3167 LenP2D= 11310. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 128 RedAO= T EigKep= 1.04D-03 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00783 0.00900 0.00954 0.01487 0.01565 0.01864 0.01919 0.01926 0.01958 0.01997 0.02015 0.02084 0.07228 0.07307 0.07484 0.07522 0.12612 0.15993 0.16000 0.16000 0.16013 0.16020 0.16068 0.16269 0.18510 0.18899 0.23619 0.24972 0.25000 0.25000 0.25126 0.25475 0.28518 0.33095 0.33265 0.33281 0.33406 0.33450 0.33477 0.33601 0.34439 0.35359 0.41603 0.43463 0.45769 0.46054 0.47638 0.48475 0.49671 0.51968 0.53563 RFO step: Lambda=-5.91576635D-07. 1 2 0.00056647 0.00000059 0.00001686 0.00001685 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 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 3.72644 3.74515 2.57890 2.58527 2.60414 1.92034 1.92170 2.69805 2.66960 2.85549 2.67660 2.85484 2.69978 2.07713 2.08825 2.08803 2.07892 2.08871 2.08863 2.10642 2.11775 2.05434 2.11109 2.01516 2.11337 2.15466 2.09387 2.03281 2.15650 2.07826 2.07399 2.13093 2.11379 2.05116 2.11824 2.02944 2.10175 2.15200 1.95222 1.92552 1.92578 1.89734 1.89786 1.86257 1.90132 1.94207 1.94184 1.90714 1.90734 1.86352 -0.00016 3.14100 -3.14087 0.00067 -3.14011 0.00153 -0.00126 3.14038 -3.14104 0.00007 0.00004 3.14115 3.14118 0.00045 0.00011 -3.14062 3.13705 -1.03187 1.02194 -0.00509 2.10917 -2.12020 3.14089 -0.00022 -0.00023 -3.14134 -0.00121 2.10247 -2.10499 3.13993 -1.03958 1.03615 3.14159 -0.00006 -0.00084 3.14070 -0.00006 -0.00009 -0.00003 -0.00002 0.00003 0.00011 0.00013 -0.00001 0.00012 0.00006 0.00012 -0.00001 -0.00003 0.00006 0.00005 0.00006 0.00005 0.00004 0.00003 -0.00005 0.00010 0.00000 -0.00010 0.00015 -0.00009 -0.00005 0.00007 -0.00003 -0.00004 0.00002 0.00012 -0.00014 0.00006 0.00010 -0.00016 -0.00010 0.00013 -0.00003 0.00003 0.00006 0.00004 -0.00005 -0.00004 -0.00005 0.00001 0.00003 0.00002 -0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00003 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 0.00000 0.00001 0.00000 -0.00024 -0.00030 0.00016 0.00035 -0.00003 0.00013 0.00004 0.00022 0.00031 -0.00008 0.00016 -0.00005 0.00019 0.00005 0.00008 0.00008 0.00003 0.00008 0.00008 -0.00017 0.00041 0.00002 -0.00070 0.00067 -0.00042 -0.00025 0.00028 -0.00001 -0.00027 0.00031 0.00019 -0.00050 0.00048 0.00013 -0.00061 -0.00018 0.00032 -0.00014 0.00051 0.00038 0.00036 -0.00052 -0.00053 -0.00026 0.00028 0.00029 0.00034 -0.00044 -0.00043 -0.00007 0.00000 -0.00008 -0.00042 -0.00012 -0.00094 -0.00126 0.00068 0.00036 -0.00003 -0.00011 0.00005 -0.00002 -0.00014 -0.00001 -0.00023 -0.00010 -0.00005 -0.00010 0.00003 0.00005 -0.00001 0.00013 0.00004 0.00012 0.00014 0.00021 0.00006 -0.00011 0.00021 -0.00003 -0.00021 0.00012 0.00025 0.00057 0.00012 0.00045 -0.00040 -0.00059 -0.00020 -0.00031 0.00008 0.00011 0.00027 -0.00025 -0.00006 0.00014 0.00018 -0.00008 -0.00021 0.00016 0.00011 0.00012 0.00015 0.00005 0.00003 -0.00021 0.00029 0.00002 -0.00031 0.00019 -0.00005 -0.00014 0.00016 -0.00015 -0.00001 -0.00015 0.00037 -0.00022 -0.00011 0.00035 -0.00023 -0.00034 0.00032 0.00001 -0.00019 0.00015 0.00006 0.00002 0.00004 -0.00007 -0.00008 -0.00002 -0.00014 0.00011 0.00015 -0.00002 -0.00014 0.00029 0.00056 -0.00050 -0.00165 -0.00056 -0.00008 0.00101 -0.00022 -0.00020 -0.00035 -0.00032 -0.00058 -0.00045 -0.00045 -0.00032 0.00011 0.00011 0.00014 -0.00003 -0.00003 0.00001 0.00053 0.00051 0.00006 0.00004 -0.00024 -0.00016 -0.00028 0.00021 0.00029 0.00017 0.00095 -0.00019 0.00082 -0.00032 -0.00063 -0.00089 -0.00004 0.00004 0.00004 0.00023 0.00031 -0.00003 0.00024 0.00006 0.00034 -0.00013 -0.00001 0.00021 0.00019 0.00020 0.00019 0.00013 0.00011 -0.00038 0.00079 0.00013 -0.00092 0.00086 -0.00047 -0.00039 0.00044 -0.00016 -0.00028 0.00016 0.00056 -0.00072 0.00037 0.00047 -0.00084 -0.00052 0.00064 -0.00012 0.00032 0.00053 0.00042 -0.00051 -0.00049 -0.00033 0.00020 0.00027 0.00020 -0.00032 -0.00029 -0.00009 -0.00014 0.00021 0.00013 -0.00062 -0.00259 -0.00181 0.00059 0.00137 -0.00026 -0.00031 -0.00029 -0.00035 -0.00072 -0.00045 -0.00068 -0.00041 0.00006 0.00000 0.00018 0.00002 -0.00004 0.00014 0.00057 0.00062 0.00020 0.00025 -0.00017 -0.00028 -0.00007 0.00019 0.00008 0.00029 0.00119 0.00039 0.00094 0.00013 3.72580 3.74426 2.57887 2.58531 2.60418 1.92057 1.92201 2.69802 2.66984 2.85555 2.67695 2.85472 2.69977 2.07734 2.08844 2.08823 2.07910 2.08883 2.08875 2.10604 2.11854 2.05447 2.11017 2.01602 2.11290 2.15427 2.09432 2.03264 2.15622 2.07842 2.07455 2.13021 2.11416 2.05163 2.11740 2.02892 2.10239 2.15188 1.95254 1.92606 1.92621 1.89683 1.89737 1.86224 1.90152 1.94235 1.94204 1.90681 1.90705 1.86343 -0.00030 3.14120 -3.14074 0.00005 3.14048 -0.00028 -0.00067 -3.14144 -3.14130 -0.00024 -0.00025 3.14081 3.14046 0.00000 -0.00057 -3.14104 3.13711 -1.03187 1.02212 -0.00507 2.10914 -2.12006 3.14146 0.00040 -0.00003 -3.14109 -0.00138 2.10219 -2.10506 3.14011 -1.03950 1.03643 -3.14040 0.00033 0.00010 3.14083 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000157 0.000056 0.002127 0.000567 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.460335e-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 1 2 3 3 4 4 4 5 5 5 6 6 8 10 10 10 11 11 11 7 8 6 9 9 18 19 7 8 10 7 11 9 12 13 14 15 16 17 1.9719 1.9818 1.3647 1.3681 1.3781 1.0162 1.0169 1.4277 1.4127 1.5111 1.4164 1.5107 1.4287 1.0992 1.1051 1.1049 1.1001 1.1053 1.1053 -DE/DX = -0.0001|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 6 9 9 18 7 7 8 3 3 7 1 1 5 2 2 5 3 3 4 5 5 5 12 12 13 6 6 6 15 15 16 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 9 18 19 19 8 10 10 7 11 11 5 6 6 5 9 9 4 8 8 12 13 14 13 14 14 15 16 17 16 17 17 120.689 121.3382 117.7051 120.9566 115.4601 121.087 123.4529 119.9702 116.4712 123.5586 119.0757 118.8309 122.0933 121.1111 117.5227 121.3662 116.2781 120.4212 123.3007 111.8541 110.3244 110.3393 108.7096 108.7395 106.7176 108.9377 111.2725 111.2593 109.2709 109.2823 106.7719 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-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|-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 9 9 6 6 18 18 19 19 8 8 10 10 7 7 10 10 7 7 7 8 8 8 3 3 11 11 3 3 3 7 7 7 2 2 5 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 8 8 8 6 6 9 9 9 9 9 9 7 7 7 7 8 8 8 8 10 10 10 10 10 10 7 7 7 7 11 11 11 11 11 11 9 9 9 7 11 4 8 3 8 3 8 1 6 1 6 2 9 2 9 12 13 14 12 13 14 1 5 1 5 15 16 17 15 16 17 3 4 3 -0.009 179.9658 -179.9586 0.0386 180.0849 0.0878 -0.0724 -180.0695 -179.9686 0.0038 0.0024 179.9748 179.9764 0.0257 0.0062 -179.9445 179.7398 -59.1218 58.553 -0.2916 120.8468 -121.4784 179.9598 -0.0127 -0.0132 -179.9856 -0.0692 120.4626 -120.6069 179.9046 -59.5636 59.3669 -180.0003 -0.0033 -0.0479 -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 0 271.8962999999999 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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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 1.21189 0.79839 1.05122 1.28007 1.34884 0.25303 0.43026 0.54860 0.01612 0.02755 0.02536 1.21213 0.80200 1.00509 1.32126 1.35812 0.22204 0.47900 0.54448 0.01018 0.01952 0.02216 1.15975 0.83032 0.88638 0.75160 0.90838 1.12461 0.89844 -0.10437 0.31068 0.30512 1.15904 0.83131 0.81935 0.74650 0.97556 0.98699 1.19995 0.15509 0.21728 0.54251 1.17438 0.81394 0.76256 0.27951 0.90408 0.93078 0.76100 -0.35790 -0.11572 0.15225 1.17442 0.81399 0.77152 0.30022 0.89681 0.90346 0.75979 -0.04648 0.02664 0.18661 1.17434 0.81385 0.72448 0.80216 0.81163 0.89207 0.89093 -0.04716 0.07224 0.31153 1.17432 0.81392 0.72364 0.80352 0.81222 0.88894 0.90369 -0.06409 0.12980 0.31621 1.17440 0.81408 0.77611 0.21908 0.85673 0.89889 0.79560 -0.00519 0.10640 0.16813 1.17414 0.81426 0.71995 0.75028 0.95398 0.86706 0.93436 0.25899 0.12572 0.22886 1.17416 0.81427 0.72333 0.72987 0.89593 0.92605 0.92861 0.15795 0.24089 0.21362 0.50947 0.24449 0.50509 0.23243 0.50514 0.23278 0.50756 0.23602 0.50698 0.24445 0.50689 0.24423 0.49288 0.18832 0.49253 0.18235 1.4127 -0.2868 0.2714 1.4668 -76.7310 -78.1898 -86.2863 -3.1995 0.5907 -0.3989 3.6714 2.2126 -5.8840 -3.1995 0.5907 -0.3989 23.7107 -68.2129 9.6402 11.5539 -48.2267 3.9553 -5.5256 -21.2180 3.1363 -0.4751 -2136.3213 -1140.1528 -124.6208 -33.5649 52.6269 -34.4915 -4.0043 57.0938 -6.2114 -523.1106 -418.0754 -228.0125 -3.4675 17.1824 6.8983 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 271.8962999999999 AuxInfo=1/0/N:10,11,5,6,7,8,9,1,2,4,3/CRV:3.3,4.3,5.3,6.3,7.3,11.2/rA:19BrBrN2NC3C3C3C3C3CCHHHHHHHH/rB:;;;;s3;s1s5s6;s2s5;s3s4s8;s5;s6;s10;s10;s10;s11;s11;s11;s4;s4;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 5.904141 0.000000 4.214651 4.225182 0.000000 6.117136 3.159684 2.332369 0.000000 2.943372 2.969288 2.856823 3.753661 0.000000 2.930619 4.767479 1.364697 3.599749 2.488673 0.000000 1.971945 4.268595 2.408275 4.147411 1.427747 1.416398 0.000000 4.237178 1.981848 2.427346 2.470210 1.412693 2.788594 2.401725 0.000000 4.742056 2.930115 1.368065 1.378051 2.477460 2.374814 2.770948 1.428662 0.000000 3.195246 3.298634 4.367520 5.045119 1.511061 3.870992 2.559234 2.575360 3.884497 0.000000 3.236535 6.274304 2.445943 4.771223 3.892800 1.510718 2.579563 4.297953 3.725897 5.138246 0.000000 4.294125 2.685120 4.900514 5.075985 2.174399 4.662286 3.477408 2.703624 4.128062 1.099170 6.034669 0.000000 3.046869 4.044899 4.854252 5.703317 2.159724 4.206044 2.862897 3.296045 4.512133 1.105053 5.326986 1.791246 0.000000 3.038583 4.051956 4.854775 5.707987 2.159825 4.203856 2.859317 3.299620 4.515171 1.104937 5.323325 1.791486 1.773271 0.000000 4.331695 6.650725 2.482670 4.628395 4.626182 2.138053 3.458125 4.737546 3.850734 5.990033 1.100116 6.800203 6.240844 6.238724 0.000000 3.122333 6.784060 3.190550 5.469230 4.262248 2.171534 2.912675 4.826334 4.390881 5.360819 1.105295 6.310726 5.609228 5.316380 1.798485 0.000000 3.119098 6.783519 3.191237 5.469618 4.261068 2.171340 2.911217 4.825943 4.391071 5.358926 1.105258 6.310428 5.318171 5.601435 1.798581 1.774347 0.000000 6.746901 2.684062 3.270910 1.016199 4.112272 4.453936 4.785043 2.710638 2.094832 5.201975 5.716129 5.013949 5.900957 5.906581 5.630877 6.387190 6.387743 0.000000 6.602399 4.173115 2.478103 1.016921 4.535212 3.841465 4.675561 3.366146 2.058203 5.914142 4.751695 6.032539 6.533098 6.536930 4.376233 5.478003 5.479098 1.769157 0.000000 1.0369273 0.3090019 0.2387738 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= 126 126 126 126 126 MxSgAt= 19 MxSgA2= 19. 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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= 3240 NPrTT= 15801 LenC2= 3164 LenP2D= 11261. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 128 RedAO= T EigKep= 1.12D-03 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 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= 126 126 126 126 126 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 1 1 -407.099738231661 -407.146814946294 -0.047076714632 -407.282241867080 -0.135426920787 -407.286675127950 -0.004433260870 -407.298841357934 -0.012166229983 -407.299656881048 -0.000815523114 -407.299689873441 -0.000032992393 -407.299703930991 -0.000014057551 -407.299704669192 -0.000000738201 -407.299704815825 -0.000000146633 -407.299704827616 -0.000000011791 -407.299704829183 -0.000000001566 -407.299704829192 -0.000000000009 -407.299704829200 -0.000000000009 -407.299704829 14 3.879932735966e+02 -2.021019677682e+03 6.836905055092e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=35227452. IVT= 69276 IEndB= 69276 NGot= 402653184 MDV= 368499013 LenX= 368499013 LenY= 368482188 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= 8256 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 5.55786834e-01 -1.12832245e-01 1.06782887e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 35 35 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.021758233 0.013505197 0.001102429 0.026471632 0.021236215 -0.000991634 0.016582508 0.006115660 -0.001466390 -0.003236431 -0.010254873 0.003262782 0.003565521 0.005916371 0.000637520 0.000983606 -0.002191250 0.000563410 0.011468028 -0.016684254 -0.000909364 -0.015862560 -0.020517693 0.000460491 -0.006401297 -0.009226876 -0.001462380 0.001076424 0.019290758 0.000097504 -0.011890668 -0.010691807 0.000315959 0.003041309 -0.003356536 -0.000201067 -0.002376997 -0.000177126 -0.000612839 -0.002349777 -0.000287936 0.000787097 0.005096505 0.002239487 -0.000176408 -0.002656209 0.001921390 0.001401474 -0.002700783 0.001978369 -0.001033049 0.006684595 0.007446267 -0.000916282 -0.005737174 -0.006261364 -0.000859252 0.026471632 0.008794237 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -407.308161367067 -407.308192445377 -0.000031078310 -407.308191755346 0.000000690031 -407.308192927383 -0.000001172037 -407.308193027541 -0.000000100158 -407.308193050828 -0.000000023287 -407.308193051564 -0.000000000736 -407.308193051605 -0.000000000040 -407.308193051607 -0.000000000002 -407.308193051613 -0.000000000006 -407.308193052 10 3.876163956183e+02 -2.008329090008e+03 6.775359002477e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=35227452. IVT= 69276 IEndB= 69276 NGot= 402653184 MDV= 368499013 LenX= 368499013 LenY= 368482188 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= 8256 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 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 V V V V -14.022026 -14.005865 -9.998211 -9.969013 -9.962694 -9.960340 -9.955552 -9.904466 -9.893661 -0.902538 -0.834427 -0.788852 -0.766535 -0.725971 -0.696034 -0.656807 -0.630261 -0.567804 -0.554189 -0.499541 -0.478848 -0.445863 -0.418087 -0.406340 -0.384098 -0.378842 -0.369670 -0.360212 -0.359825 -0.342310 -0.333938 -0.300362 -0.291520 -0.275363 -0.259839 -0.257207 -0.238670 -0.222411 -0.192255 -0.070056 -0.062761 -0.041346 -0.038875 0.023002 0.036008 0.039067 0.043810 0.052337 0.055087 0.078506 0.081409 0.106869 0.125218 0.143306 0.152125 0.155516 0.161291 0.175751 0.180082 0.194358 0.205285 0.215073 0.231163 0.246112 0.259422 0.259692 0.274004 0.278609 0.285527 0.286916 0.317776 0.336392 0.343921 0.354348 0.364493 0.381503 0.392691 0.398988 0.406523 0.406731 0.419730 0.425046 0.437811 0.444157 0.453430 0.466912 0.472289 0.478403 0.530647 0.537581 0.540090 0.565451 0.584758 0.637734 0.672682 0.690126 0.728886 0.755118 0.798898 0.829640 0.887604 0.920065 0.937225 0.963010 1.013293 1.039272 1.051897 1.058850 1.080043 1.085039 1.126635 1.133184 1.163590 1.214857 1.318824 1.350939 1.495207 7.932263 8.247173 22.290170 22.514735 22.555294 22.626944 22.633488 22.664411 22.747558 31.472373 31.544612 22.045718 22.045439 15.956646 15.955800 15.956208 15.955356 15.956007 15.955188 15.955195 1.814724 1.850799 1.216304 0.864385 1.058141 1.476950 1.475745 1.494152 1.625344 1.497933 1.339659 1.540210 1.442418 1.129682 0.954025 1.293806 0.971619 1.126251 1.264284 1.072153 1.216719 1.284377 1.014394 0.913370 0.801420 1.104512 0.801348 1.134816 1.784120 1.462983 1.496565 1.660992 1.648057 1.424867 0.489445 0.479363 0.213253 0.316646 0.261126 0.414603 1.949840 1.202599 1.261881 1.132722 1.060309 1.209210 0.952392 1.095362 0.991398 1.313002 0.930674 1.751058 1.513746 1.129806 1.313900 1.279018 1.322999 1.215243 1.427016 1.397478 1.272785 1.302320 1.957397 1.863135 2.093358 1.463232 1.879755 2.623524 1.834202 1.475200 1.612544 1.822147 2.067082 1.407462 1.218133 2.632047 1.593473 1.069062 1.469782 2.707945 1.516291 1.871742 3.090549 2.872758 2.267903 2.064210 2.169355 2.294464 2.215796 2.238851 2.491526 2.803347 3.055851 2.790969 3.155618 2.939754 2.773587 2.518988 2.915357 2.528013 3.038275 2.658124 2.729136 2.664591 2.567721 2.576093 3.783301 3.913002 3.500045 3.571209 57.407867 57.410809 57.408485 57.389669 57.391645 57.379845 57.377653 80.070157 80.071137 3.876163956183D+02 PT593.300S Sun Dec 3 16:44:42 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Br Br N N C C C C C C C H H H H H H H H 0.008664 0.004010 -0.070897 -0.633585 0.695123 0.213013 -0.446074 -0.502148 0.195776 -0.827596 -0.804682 0.246042 0.262484 0.262076 0.256420 0.248567 0.248884 0.318806 0.325119 0.00000 -9.96034 -9.95555 -9.90447 -9.89366 -0.90254 -0.83443 -0.78885 -0.76653 -0.72597 -0.69603 -0.65681 -0.63026 -0.56780 -0.55419 -0.49954 -0.47885 -0.44586 -0.41809 -0.40634 -0.38410 -0.37884 -0.36967 -0.36021 -0.35983 -0.34231 -0.33394 -0.30036 -0.29152 -0.27536 -0.25984 -0.25721 -0.23867 -0.22241 -0.19226 -0.07006 -0.06276 -0.04135 -0.03888 0.02300 0.03601 0.03907 0.04381 0.05234 0.05509 0.07851 0.08141 0.10687 0.12522 0.14331 0.15213 0.15552 0.16129 0.17575 0.18008 0.19436 0.20529 0.21507 0.23116 0.24611 0.25942 0.25969 0.27400 0.27861 0.28553 0.28692 0.31778 0.33639 0.34392 0.35435 0.36449 0.38150 0.39269 0.39899 0.40652 0.40673 0.41973 0.42505 0.43781 0.44416 0.45343 0.46691 0.47229 0.47840 0.53065 0.53758 0.54009 0.56545 0.58476 0.63773 0.67268 0.69013 0.72889 0.75512 0.79890 0.82964 0.88760 0.92007 0.93722 0.96301 1.01329 1.03927 1.05190 1.05885 1.08004 1.08504 1.12663 1.13318 1.16359 1.21486 1.31882 1.35094 1.49521 7.93226 8.24717 22.29017 22.51474 22.55529 22.62694 22.63349 22.66441 22.74756 31.47237 31.54461 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 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 1.21390 0.78879 1.04369 1.27039 1.34845 0.27200 0.44477 0.56038 0.01623 0.02780 0.02641 1.21463 0.79015 1.01004 1.29352 1.35666 0.25683 0.48649 0.55928 0.01031 0.02034 0.02338 1.15970 0.83037 0.88376 0.73919 0.91248 1.12472 0.90563 -0.10413 0.32460 0.31097 1.15904 0.83133 0.81727 0.74907 0.97299 0.98052 1.20409 0.16731 0.21499 0.54019 1.17443 0.81398 0.76292 0.32233 0.89121 0.92501 0.75283 -0.33726 -0.10115 0.16822 1.17445 0.81401 0.77100 0.32497 0.89004 0.89823 0.75814 -0.04768 0.01474 0.18814 1.17446 0.81384 0.72887 0.79940 0.78439 0.87771 0.88222 -0.00524 0.06278 0.30036 1.17445 0.81390 0.72842 0.79549 0.77940 0.87143 0.89432 -0.00013 0.11005 0.30449 1.17439 0.81410 0.77700 0.22413 0.86016 0.89696 0.79811 -0.01145 0.08846 0.16982 1.17417 0.81427 0.72164 0.74796 0.95643 0.84898 0.93489 0.24546 0.12400 0.22407 1.17418 0.81429 0.72415 0.73118 0.88952 0.92007 0.92884 0.15690 0.22666 0.21594 0.50820 0.25020 0.50430 0.23430 0.50435 0.23434 0.50809 0.23982 0.50534 0.24564 0.50536 0.24565 0.48718 0.18396 0.48753 0.18274 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Br Br N N C C C C C C C H H H H H H H H -0.012828 -0.021623 -0.087292 -0.636802 0.627476 0.213962 -0.418778 -0.471825 0.208333 -0.791871 -0.781731 0.241594 0.261401 0.261314 0.252083 0.249014 0.248991 0.328855 0.329727 0.00000 5.08800532e-01 -2.74736810e-01 -2.46591048e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.2932 -0.6983 -0.0627 1.4711 -78.3700 -77.6657 -86.5905 -3.1988 -0.4259 0.2430 2.5054 3.2097 -5.7151 -3.1988 -0.4259 0.2430 20.5472 -77.1551 7.6104 11.6108 -51.2774 0.4017 -5.5214 -23.9833 1.4685 1.4577 -2222.7108 -1188.5661 -124.1263 -39.3899 39.9761 -44.8836 -0.5789 52.1169 -4.3674 -545.9791 -430.7974 -237.4730 2.3533 12.7418 3.3365 0 -407.3081931 3.884E-9 1.105E-4 1.8626702,2.3863554,-4.2490255,-2.3782089,-0.3166473,0.1806288 C01 [X(C7H8Br2N2)] 0.5088005 -0.2747368 -0.0246591 @ 0.000063366 -0.000007588 0.000000462 -0.000090701 -0.000027927 -0.000005493 0.000019753 -0.000119617 -0.000020686 -0.000140522 0.000177670 0.000045578 -0.000096857 -0.000252554 0.000007185 0.000184650 -0.000105872 -0.000036818 -0.000263948 0.000259992 0.000013156 0.000421673 0.000061178 -0.000022667 -0.000246275 0.000134340 0.000060422 -0.000034263 -0.000124653 -0.000003633 0.000068821 0.000085391 -0.000004863 0.000036989 0.000054954 -0.000001356 -0.000017475 0.000067015 -0.000029405 -0.000019041 0.000059882 0.000034209 0.000000247 -0.000054108 -0.000000541 -0.000033913 -0.000014290 0.000024079 -0.000027012 -0.000009020 -0.000024304 0.000137372 -0.000049049 -0.000025612 0.000037138 -0.000135744 -0.000009713 271.8962999999999 AuxInfo=1/0/N:10,11,5,6,7,8,9,1,2,4,3/CRV:3.3,4.3,5.3,6.3,7.3,11.2/rA:19BrBrN2NC3C3C3C3C3CCHHHHHHHH/rB:;;;;s3;s1s5s6;s2s5;s3s4s8;s5;s6;s10;s10;s10;s11;s11;s11;s4;s4;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000223259 EM64L-G09RevD.01 3-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C7H8Br2N2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 271.8962999999999 0 1 AuxInfo=1/0/N:10,11,5,6,7,8,9,1,2,4,3/CRV:3.3,4.3,5.3,6.3,7.3,11.2/rA:19BrBrN2NC3C3C3C3C3CCHHHHHHHH/rB:;;;;s3;s1s5s6;s2s5;s3s4s8;s5;s6;s10;s10;s10;s11;s11;s11;s4;s4;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13008.inp" -scrdir="/scratch/" chk=000223259-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 000223259 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 79 79 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 78.9183361 78.9183361 14.0030740 14.0030740 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 3 3 2 2 0 0 0 0 0 0 0 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 (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| 0.000468 0.000117 0.009060 0.002584 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.129195e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 535.8686313861 128 286 128 39 39 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 19 19 19 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 271.8962999999999 AuxInfo=1/0/N:10,11,5,6,7,8,9,1,2,4,3/CRV:3.3,4.3,5.3,6.3,7.3,11.2/rA:19BrBrN2NC3C3C3C3C3CCHHHHHHHH/rB:;;;;s3;s1s5s6;s2s5;s3s4s8;s5;s6;s10;s10;s10;s11;s11;s11;s4;s4;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 5.904141 0.000000 4.214651 4.225181 0.000000 6.117136 3.159684 2.332369 0.000000 2.943372 2.969287 2.856822 3.753661 0.000000 2.930618 4.767478 1.364697 3.599749 2.488672 0.000000 1.971945 4.268595 2.408275 4.147411 1.427747 1.416397 0.000000 4.237178 1.981847 2.427347 2.470210 1.412692 2.788595 2.401725 0.000000 4.742056 2.930113 1.368064 1.378051 2.477459 2.374814 2.770948 1.428662 0.000000 3.195246 3.298634 4.367520 5.045119 1.511062 3.870992 2.559235 2.575360 3.884497 0.000000 3.236535 6.274303 2.445943 4.771222 3.892799 1.510718 2.579562 4.297953 3.725897 5.138245 0.000000 4.294125 2.685120 4.900514 5.075985 2.174399 4.662286 3.477409 2.703623 4.128061 1.099170 6.034668 0.000000 3.046869 4.044899 4.854252 5.703317 2.159725 4.206044 2.862898 3.296044 4.512133 1.105052 5.326986 1.791245 0.000000 3.038583 4.051956 4.854775 5.707987 2.159826 4.203856 2.859317 3.299620 4.515170 1.104937 5.323325 1.791486 1.773271 0.000000 4.331695 6.650724 2.482670 4.628394 4.626181 2.138053 3.458124 4.737546 3.850734 5.990033 1.100116 6.800203 6.240844 6.238723 0.000000 3.122332 6.784060 3.190550 5.469230 4.262247 2.171534 2.912675 4.826334 4.390882 5.360819 1.105295 6.310726 5.609228 5.316380 1.798484 0.000000 3.119097 6.783518 3.191237 5.469618 4.261067 2.171341 2.911217 4.825943 4.391071 5.358925 1.105258 6.310428 5.318171 5.601435 1.798581 1.774347 0.000000 6.746900 2.684061 3.270910 1.016198 4.112271 4.453935 4.785042 2.710637 2.094831 5.201975 5.716128 5.013949 5.900956 5.906581 5.630876 6.387189 6.387743 0.000000 6.602399 4.173115 2.478103 1.016921 4.535212 3.841465 4.675561 3.366147 2.058204 5.914143 4.751695 6.032540 6.533098 6.536931 4.376233 5.478004 5.479099 1.769157 0.000000 C7H8Br2N2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 271.8962999999999 AuxInfo=1/0/N:10,11,5,6,7,8,9,1,2,4,3/CRV:3.3,4.3,5.3,6.3,7.3,11.2/rA:19BrBrN2NC3C3C3C3C3CCHHHHHHHH/rB:;;;;s3;s1s5s6;s2s5;s3s4s8;s5;s6;s10;s10;s10;s11;s11;s11;s4;s4;/rC:;;;;;;;;;;;;;;;;;;; 1.0369276 0.3090020 0.2387738 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= 3240 NPrTT= 15801 LenC2= 3164 LenP2D= 11261. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 128 RedAO= T EigKep= 1.12D-03 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 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= 126 126 126 126 126 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 1 1 -407.121974150469 -407.147779630833 -0.025805480363 -407.263525079047 -0.115745448215 -406.178971151114 1.084553927933 -407.181167108045 -1.002195956931 -407.303642286372 -0.122475178327 -407.308071319472 -0.004429033101 -407.308190899246 -0.000119579773 -407.308203886134 -0.000012986888 -407.308205395199 -0.000001509065 -407.308205532564 -0.000000137365 -407.308205552293 -0.000000019730 -407.308205553659 -0.000000001366 -407.308205554109 -0.000000000450 -407.308205554107 0.000000000003 -407.308205554 15 3.876163079789e+02 -2.008328961872e+03 6.775358169525e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=35227660. IVT= 69484 IEndB= 69484 NGot= 402653184 MDV= 368498805 LenX= 368498805 LenY= 368481980 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= 8256 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 19. Will process 20 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 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= 402652862 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=35164037. 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= 8256 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 59 vectors produced by pass 0 Test12= 5.78D-15 1.67D-09 XBig12= 4.07D+02 1.01D+01. AX will form 59 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 5.78D-15 1.67D-09 XBig12= 1.09D+02 2.04D+00. 57 vectors produced by pass 2 Test12= 5.78D-15 1.67D-09 XBig12= 4.21D-01 9.05D-02. 57 vectors produced by pass 3 Test12= 5.78D-15 1.67D-09 XBig12= 3.30D-04 2.97D-03. 41 vectors produced by pass 4 Test12= 5.78D-15 1.67D-09 XBig12= 2.89D-08 2.44D-05. 10 vectors produced by pass 5 Test12= 5.78D-15 1.67D-09 XBig12= 5.11D-12 2.97D-07. 2 vectors produced by pass 6 Test12= 5.78D-15 1.67D-09 XBig12= 1.22D-15 5.04D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 283 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 127.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 192.139 4.523 136.680 0.012 -0.007 54.363 359.815 18.039 263.232 0.044 -0.006 81.718 (Enter /mnt/data/applications/G09/g09/l716.exe) PT602.300S Sun Dec 3 16:47:19 2017 -14.02203 -14.00587 -9.99822 -9.96902 -9.96270 -9.96034 -9.95556 -9.90446 -9.89366 -0.90254 -0.83443 -0.78885 -0.76654 -0.72597 -0.69604 -0.65681 -0.63026 -0.56781 -0.55419 -0.49954 -0.47885 -0.44586 -0.41809 -0.40634 -0.38410 -0.37884 -0.36967 -0.36021 -0.35983 -0.34231 -0.33394 -0.30036 -0.29152 -0.27537 -0.25984 -0.25721 -0.23867 -0.22241 -0.19226 -0.07006 -0.06276 -0.04135 -0.03888 0.02300 0.03601 0.03909 0.04383 0.05235 0.05509 0.07851 0.08141 0.10687 0.12521 0.14331 0.15213 0.15552 0.16129 0.17575 0.18008 0.19436 0.20528 0.21507 0.23116 0.24611 0.25942 0.25969 0.27400 0.27861 0.28553 0.28690 0.31778 0.33639 0.34392 0.35435 0.36448 0.38151 0.39269 0.39899 0.40650 0.40673 0.41971 0.42503 0.43781 0.44415 0.45343 0.46692 0.47228 0.47841 0.53065 0.53758 0.54009 0.56545 0.58475 0.63774 0.67269 0.69012 0.72888 0.75512 0.79890 0.82964 0.88760 0.92006 0.93722 0.96301 1.01330 1.03927 1.05190 1.05885 1.08004 1.08504 1.12663 1.13318 1.16359 1.21485 1.31883 1.35093 1.49522 7.93225 8.24716 22.29017 22.51473 22.55529 22.62695 22.63349 22.66441 22.74756 31.47237 31.54461 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Br Br N N C C C C C C C H H H H H H H H -0.012820 -0.021613 -0.087249 -0.636788 0.627529 0.213882 -0.418757 -0.471841 0.208286 -0.791878 -0.781726 0.241593 0.261399 0.261315 0.252083 0.249013 0.248993 0.328853 0.329726 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 Br Br N N C C C C C C C -0.012820 -0.021613 -0.087249 0.021791 0.627529 0.213882 -0.418757 -0.471841 0.208286 -0.027571 -0.031636 0.00000 5.16025122e-01 2.62148877e-01 -3.73742958e-04 1.92138530e+02 4.52301997e+00 1.36680013e+02 1.17857086e-02 -6.50091515e-03 5.43630928e+01 -4.2992 -2.7361 -0.0007 -0.0004 -0.0003 4.7198 68.6363 74.4298 116.5806 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 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 68.6262 74.4269 116.5800 141.9077 145.1488 187.5996 213.6075 230.2469 271.7984 273.6322 319.4018 337.2386 357.6765 439.3551 513.0212 530.9618 542.9288 549.6551 601.4192 615.2301 627.8806 740.3243 907.8257 968.0864 999.1157 1036.9033 1038.4465 1045.1444 1068.3992 1084.6451 1314.3908 1356.1981 1366.1519 1395.9846 1400.1605 1426.3918 1462.3150 1462.5970 1466.6301 1472.9433 1519.3021 1563.4413 1615.1745 2991.4596 2995.3238 3069.9534 3071.9337 3124.4337 3126.1561 3550.6281 3704.1365 4.3766 3.4374 1.1239 1.0506 23.1639 3.1697 5.2745 11.3887 5.1416 5.5598 2.9325 6.7158 3.2715 1.1658 1.1058 6.5863 2.9509 4.2670 5.0697 6.7834 4.9278 8.3509 2.9828 2.1366 5.4527 1.8735 1.5102 1.5329 2.6064 2.1225 6.8524 6.4117 3.4722 1.3226 1.3030 2.1871 1.0477 1.1247 1.0432 1.5139 6.9939 2.8759 1.6876 1.0378 1.0386 1.0970 1.0970 1.0992 1.0978 1.0444 1.1052 0.0121 0.0112 0.0090 0.0125 0.2875 0.0657 0.1418 0.3557 0.2238 0.2453 0.1763 0.4500 0.2466 0.1326 0.1715 1.0940 0.5125 0.7595 1.0804 1.5128 1.1446 2.6967 1.4484 1.1798 3.2069 1.1868 0.9595 0.9865 1.7529 1.4712 6.9750 6.9481 3.8182 1.5186 1.5050 2.6218 1.3200 1.4175 1.3221 1.9352 9.5117 4.1418 2.5939 5.4720 5.4903 6.0913 6.0995 6.3221 6.3211 7.7577 8.9344 0.3733 0.0018 0.8240 1.0778 0.0242 10.9216 0.9185 7.2029 5.6193 0.0817 1.5911 0.5000 0.3131 229.4871 64.3929 0.9974 1.3652 8.1798 7.9554 55.3775 3.2319 13.4429 10.8801 97.2366 37.1789 0.0563 6.1802 5.6262 8.2259 11.1901 16.4649 20.9511 13.3286 47.0118 18.7485 28.1910 17.5797 23.4830 13.3599 116.9696 17.0108 30.6524 444.0114 12.5532 7.1604 13.6945 7.4271 10.1695 8.1051 97.6997 47.1137 35 35 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.00 0.00 -0.06 0.00 0.00 0.07 0.00 0.00 0.00 0.00 0.00 -0.32 0.00 0.00 0.00 0.00 0.00 0.11 0.00 0.00 0.03 0.00 0.00 -0.04 0.00 0.00 -0.12 0.00 0.00 0.00 0.00 0.00 0.32 0.00 0.00 0.03 -0.03 0.00 -0.02 0.03 0.00 -0.02 0.00 0.00 0.44 -0.08 0.12 0.35 0.08 -0.12 0.35 0.00 0.00 -0.41 0.00 0.00 -0.34 0.00 0.00 0.07 0.00 0.00 0.07 0.00 0.00 -0.06 0.00 0.00 0.01 0.00 0.00 -0.17 0.00 0.00 -0.05 0.00 0.00 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