Gaussian 09 GINC-KIMIK2065 CBGUSER 000288509 EM64L-G09RevD.01 14-Apr-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 232.0759999999999 0 1 AuxInfo=1/0/N:12,9,10,5,6,8,11,3,4,7,1,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:19BrSC3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;s3;s3;s3;s1s4;s2s4;s5;s6;s2s7;s9s10;s5;s6;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13540.inp" -scrdir="/scratch/" chk=000288509.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 000288509 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 79 32 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 78.9183361 31.9720718 12.0000000 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 3 0 0 0 0 0 0 0 0 0 0 0 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 R20 1 2 2 3 3 3 4 4 5 5 6 6 7 8 9 9 10 10 11 12 7 8 11 4 5 6 7 8 9 13 10 14 11 15 12 16 12 17 18 19 1.8873 1.7362 1.7376 1.4728 1.403 1.403 1.4524 1.365 1.3974 1.0889 1.3974 1.0889 1.3598 1.0774 1.3988 1.0888 1.3988 1.0888 1.0781 1.0884 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 4 4 5 3 3 7 3 3 9 3 3 10 1 1 4 2 2 4 5 5 12 6 6 12 2 2 7 9 9 10 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 11 5 6 6 7 8 8 9 13 13 10 14 14 4 11 11 4 15 15 12 16 16 12 17 17 7 18 18 10 19 19 93.384 119.9066 119.9062 120.1871 122.4902 125.3635 112.1463 119.7138 119.9506 120.3343 119.7137 119.9506 120.3343 121.4945 124.1525 114.3531 110.6042 121.7021 127.6937 120.188 119.826 119.9859 120.188 119.826 119.9859 109.5124 122.0219 128.4657 120.0091 119.9954 119.9954 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 8 8 5 5 6 6 4 4 6 6 4 4 5 5 3 3 8 8 3 3 7 7 3 3 13 13 3 3 14 14 1 1 4 4 5 5 16 16 6 6 17 17 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 8 8 11 11 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 4 15 7 18 7 8 7 8 9 13 9 13 10 14 10 14 1 11 1 11 2 15 2 15 12 16 12 16 12 17 12 17 2 18 2 18 10 19 10 19 9 19 9 19 -0.0138 179.9987 0.0136 179.9993 -89.9556 90.0459 89.957 -90.0414 -179.9123 0.5102 0.1752 -179.4022 179.9123 -0.5106 -0.1752 179.4018 0.0014 -179.9987 -180.0 0.0 -179.9911 -0.0046 0.0103 179.9968 -0.0287 -179.8911 179.5471 -0.3153 0.0287 179.8909 -179.5467 0.3155 179.9898 0.0053 -0.0101 -179.9947 -0.1174 -179.964 179.7448 -0.1018 0.1174 179.964 -179.7446 0.102 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 105 114 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= 4005 NPrTT= 19760 LenC2= 3783 LenP2D= 13248. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 143 RedAO= T EigKep= 1.07D-03 NBF= 143 NBsUse= 143 1.00D-06 EigRej= -1.00D+00 NBFU= 143 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01125 0.01545 0.01709 0.01764 0.01890 0.02058 0.02082 0.02092 0.02104 0.02105 0.02111 0.02114 0.02116 0.02127 0.02207 0.02277 0.12427 0.16000 0.16000 0.16000 0.16001 0.16004 0.16025 0.18577 0.21469 0.22000 0.22010 0.23508 0.24342 0.25000 0.25038 0.26384 0.29385 0.31079 0.34944 0.34951 0.34954 0.34977 0.35022 0.35886 0.36252 0.36491 0.40462 0.41645 0.41660 0.45303 0.45841 0.45873 0.46864 0.48615 0.53945 RFO step: Lambda=-1.42065341D-06. 1 2 3 0.00137016 0.00000126 0.00000000 0.00000095 0.00000014 0.00000014 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 D37 D38 D39 D40 D41 D42 D43 D44 3.67237 3.39244 3.38944 2.82452 2.68120 2.68120 2.74919 2.62139 2.67015 2.07082 2.67015 2.07082 2.61040 2.05742 2.67233 2.07069 2.67233 2.07069 2.05411 2.07085 1.57221 2.10230 2.10231 2.07857 2.19045 2.15848 1.93425 2.10208 2.08341 2.09769 2.10208 2.08341 2.09769 2.13959 2.13065 2.01294 1.97268 2.08260 2.22791 2.09731 2.09001 2.09586 2.09731 2.09002 2.09586 1.93270 2.09807 2.25242 2.08902 2.09708 2.09708 0.00026 -3.14148 -0.00025 3.14148 -1.56952 1.57199 1.56969 -1.57198 -3.14130 0.00142 0.00264 -3.13782 3.14130 -0.00142 -0.00264 3.13782 0.00002 3.14153 -3.14151 0.00000 3.14146 0.00003 -0.00020 3.14155 -0.00153 3.14065 3.13892 -0.00207 0.00154 -3.14065 -3.13892 0.00207 -3.14149 -0.00004 0.00019 -3.14155 0.00039 -3.14048 3.14139 0.00052 -0.00039 3.14048 -3.14138 -0.00051 0.00019 -0.00002 0.00027 0.00019 0.00000 0.00000 -0.00013 0.00000 0.00011 -0.00009 0.00011 -0.00009 -0.00008 -0.00018 -0.00005 -0.00003 -0.00005 -0.00003 -0.00013 -0.00005 -0.00013 0.00001 0.00000 -0.00001 0.00010 -0.00014 0.00004 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00010 0.00012 -0.00002 0.00007 -0.00025 0.00019 0.00001 0.00002 -0.00004 0.00001 0.00002 -0.00004 0.00004 -0.00030 0.00025 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00002 0.00003 -0.00001 0.00001 -0.00002 -0.00003 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00002 0.00001 0.00001 0.00000 0.00028 0.00094 0.00124 -0.00021 -0.00013 -0.00013 -0.00081 -0.00023 -0.00017 -0.00002 -0.00017 -0.00002 -0.00056 -0.00006 -0.00013 -0.00005 -0.00013 -0.00005 -0.00013 -0.00005 -0.00044 -0.00001 0.00000 0.00001 0.00051 -0.00063 0.00012 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00056 0.00056 -0.00002 -0.00061 0.00062 0.00001 -0.00006 0.00005 0.00001 -0.00006 0.00005 -0.00021 -0.00039 0.00060 -0.00001 0.00001 0.00001 0.00004 0.00002 -0.00004 -0.00002 -0.00013 -0.00015 0.00015 0.00014 0.00040 0.00023 0.00012 -0.00004 -0.00040 -0.00023 -0.00012 0.00004 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00000 -0.00003 -0.00001 -0.00012 -0.00005 0.00005 0.00012 0.00012 0.00005 -0.00005 -0.00012 0.00002 -0.00001 0.00003 0.00001 0.00011 0.00012 0.00004 0.00005 -0.00011 -0.00012 -0.00004 -0.00005 0.00090 -0.00034 0.00044 0.00071 0.00011 0.00011 0.00027 0.00011 0.00036 -0.00021 0.00036 -0.00021 0.00012 -0.00039 0.00000 -0.00004 0.00000 -0.00004 -0.00023 -0.00010 0.00002 0.00002 0.00001 -0.00003 0.00029 -0.00040 0.00010 -0.00002 0.00002 0.00000 -0.00002 0.00002 0.00000 -0.00042 0.00062 -0.00021 0.00007 -0.00117 0.00109 0.00004 0.00020 -0.00024 0.00004 0.00020 -0.00024 0.00001 -0.00159 0.00158 -0.00002 0.00001 0.00001 -0.00076 -0.00033 0.00073 0.00034 -0.00068 -0.00046 0.00049 0.00071 0.00068 0.00165 -0.00047 0.00049 -0.00068 -0.00165 0.00048 -0.00049 -0.00006 0.00019 -0.00026 -0.00001 0.00039 -0.00008 0.00058 0.00011 0.00067 0.00030 -0.00030 -0.00068 -0.00069 -0.00030 0.00029 0.00068 -0.00031 0.00012 -0.00056 -0.00013 -0.00087 -0.00062 -0.00049 -0.00025 0.00088 0.00063 0.00049 0.00024 0.00119 0.00060 0.00169 0.00050 -0.00002 -0.00002 -0.00054 -0.00012 0.00019 -0.00024 0.00019 -0.00024 -0.00043 -0.00046 -0.00013 -0.00009 -0.00013 -0.00009 -0.00035 -0.00015 -0.00042 0.00001 0.00000 -0.00002 0.00081 -0.00103 0.00022 -0.00003 0.00002 0.00001 -0.00003 0.00002 0.00001 -0.00041 0.00006 0.00035 0.00006 -0.00177 0.00172 0.00006 0.00014 -0.00019 0.00006 0.00013 -0.00019 -0.00020 -0.00198 0.00218 -0.00003 0.00002 0.00002 -0.00072 -0.00032 0.00069 0.00032 -0.00082 -0.00061 0.00064 0.00084 0.00109 0.00188 -0.00035 0.00045 -0.00108 -0.00188 0.00035 -0.00045 -0.00006 0.00018 -0.00024 -0.00001 0.00037 -0.00007 0.00055 0.00011 0.00055 0.00025 -0.00025 -0.00056 -0.00057 -0.00025 0.00024 0.00056 -0.00030 0.00011 -0.00053 -0.00012 -0.00076 -0.00050 -0.00045 -0.00019 0.00077 0.00051 0.00045 0.00019 3.67356 3.39304 3.39113 2.82502 2.68118 2.68118 2.74865 2.62128 2.67034 2.07059 2.67034 2.07059 2.60997 2.05696 2.67220 2.07060 2.67220 2.07060 2.05375 2.07070 1.57179 2.10232 2.10231 2.07856 2.19126 2.15746 1.93447 2.10205 2.08343 2.09770 2.10205 2.08343 2.09770 2.13918 2.13071 2.01330 1.97273 2.08082 2.22963 2.09737 2.09015 2.09567 2.09737 2.09015 2.09567 1.93249 2.09609 2.25460 2.08899 2.09710 2.09710 -0.00046 3.14139 0.00044 -3.14138 -1.57034 1.57139 1.57032 -1.57114 -3.14022 0.00330 0.00230 -3.13737 3.14022 -0.00330 -0.00229 3.13738 -0.00004 -3.14148 3.14144 -0.00001 -3.14136 -0.00005 0.00035 -3.14152 -0.00098 3.14090 3.13867 -0.00263 0.00097 -3.14090 -3.13868 0.00263 3.14140 0.00007 -0.00034 3.14151 -0.00037 -3.14098 3.14093 0.00033 0.00037 3.14098 -3.14094 -0.00033 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000299 0.000080 0.005634 0.001370 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.844689e-06 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 1 2 2 3 3 3 4 4 5 5 6 6 7 8 9 9 10 10 11 12 7 8 11 4 5 6 7 8 9 13 10 14 11 15 12 16 12 17 18 19 1.9433 1.7952 1.7936 1.4947 1.4188 1.4188 1.4548 1.3872 1.413 1.0958 1.413 1.0958 1.3814 1.0887 1.4141 1.0958 1.4141 1.0958 1.087 1.0958 -DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = 0.0|-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 = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 8 4 4 5 3 3 7 3 3 9 3 3 10 1 1 4 2 2 4 5 5 12 6 6 12 2 2 7 9 9 10 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 11 5 6 6 7 8 8 9 13 13 10 14 14 4 11 11 4 15 15 12 16 16 12 17 17 7 18 18 10 19 19 90.0811 120.4531 120.4533 119.0934 125.5038 123.6719 110.8243 120.4402 119.3709 120.1889 120.4402 119.3708 120.1889 122.5896 122.0772 115.3332 113.026 119.324 127.65 120.167 119.749 120.084 120.167 119.749 120.084 110.7354 120.2106 129.054 119.6919 120.154 120.154 -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 = 0.0|-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 = 0.0001|-DE/DX = -0.0003|-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 = -0.0003|-DE/DX = 0.0003|-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 11 11 8 8 5 5 6 6 4 4 6 6 4 4 5 5 3 3 8 8 3 3 7 7 3 3 13 13 3 3 14 14 1 1 4 4 5 5 16 16 6 6 17 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 8 8 11 11 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 4 15 7 18 7 8 7 8 9 13 9 13 10 14 10 14 1 11 1 11 2 15 2 15 12 16 12 16 12 17 12 17 2 18 2 18 10 19 10 19 9 19 9 0.0147 180.0065 -0.0141 -180.0065 -89.927 90.0687 89.9363 -90.068 -179.9835 0.0811 0.1513 -179.7841 179.9833 -0.0812 -0.1515 179.784 0.001 -180.0037 180.0049 0.0002 -180.0075 0.0015 -0.0113 -180.0023 -0.0879 179.9462 179.847 -0.1189 0.0882 -179.9462 -179.8468 0.1189 180.0061 -0.0023 0.0108 180.0024 0.0224 -179.9362 179.9882 0.0296 -0.0225 179.936 -179.988 -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 0 232.0759999999999 AuxInfo=1/0/N:12,9,10,5,6,8,11,3,4,7,1,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:19BrSC3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;s3;s3;s3;s1s4;s2s4;s5;s6;s2s7;s9s10;s5;s6;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 4.385827 0.000000 3.250240 3.998491 0.000000 2.921486 2.558486 1.472846 0.000000 3.810597 4.844741 1.402962 2.489596 0.000000 3.810641 4.844848 1.402962 2.489592 2.432289 0.000000 1.887267 2.539022 2.564518 1.452376 3.419750 3.419756 0.000000 4.120336 1.736213 2.521872 1.365047 3.390588 3.390551 2.338267 0.000000 4.734020 6.195303 2.421683 3.769698 1.397402 2.801056 4.678904 4.659663 0.000000 4.734054 6.195386 2.421682 3.769695 2.801055 1.397401 4.678907 4.659636 2.422895 0.000000 2.879618 1.737595 3.744291 2.363718 4.584896 4.584881 1.359786 2.527810 5.914394 5.914382 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.21249 0.79952 1.33038 0.98254 1.36392 0.47685 0.19578 0.53683 0.02492 0.01419 0.02209 0.74103 1.22738 0.97700 1.00829 1.09655 0.80755 1.79717 1.79421 1.80615 0.21006 0.21062 0.20937 0.69646 0.65745 0.80247 0.41743 0.36444 0.82980 1.17431 0.81387 0.75397 0.42641 0.90204 0.78822 0.93188 -0.13182 0.22655 -0.18101 1.17430 0.81388 0.75413 0.34622 0.92276 0.89065 0.81514 -0.18949 -0.25207 0.22537 1.17438 0.81398 0.75468 0.53616 0.92703 0.76176 0.93480 0.06470 0.23476 0.17048 1.17438 0.81398 0.75468 0.53616 0.92703 0.76176 0.93480 0.06470 0.23477 0.17048 1.17442 0.81392 0.74041 0.65537 0.91821 0.80342 0.85862 0.03376 -0.05912 0.27673 1.17429 0.81405 0.74352 0.74045 0.83473 0.97968 0.84358 0.08794 0.23440 0.30464 1.17439 0.81413 0.75684 0.50425 0.92495 0.75689 0.93927 0.01404 0.23859 0.09512 1.17439 0.81413 0.75684 0.50425 0.92495 0.75689 0.93927 0.01404 0.23859 0.09512 1.17428 0.81413 0.74827 0.67182 0.95870 0.85191 0.85147 0.13807 0.07618 0.28691 1.17439 0.81415 0.75619 0.51934 0.94329 0.75845 0.91785 0.14894 0.24062 -0.03250 0.51783 0.23398 0.51783 0.23398 0.50984 0.18928 0.51918 0.24864 0.51918 0.24864 0.50796 0.20114 0.51928 0.24711 -0.5487 0.9607 -0.0004 1.1063 -77.4028 -87.0653 -82.9140 -0.0493 -0.0009 0.0003 5.0579 -4.6046 -0.4533 -0.0493 -0.0009 0.0003 -107.0346 43.2813 -0.0014 -25.3113 -3.6856 -0.0017 -48.5710 12.3932 -0.0018 -0.0032 -2444.3692 -879.6231 -325.1057 -80.0408 0.0014 -11.8191 0.0212 0.0066 0.0399 -639.0847 -495.7912 -232.9526 0.0128 -0.0013 -9.6539 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 232.0759999999999 AuxInfo=1/0/N:12,9,10,5,6,8,11,3,4,7,1,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:19BrSC3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;s3;s3;s3;s1s4;s2s4;s5;s6;s2s7;s9s10;s5;s6;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 4.510265 0.000000 3.395712 4.111255 0.000000 2.989744 2.663673 1.494671 0.000000 3.982033 4.971088 1.418831 2.529188 0.000000 3.982202 4.970982 1.418832 2.529190 2.446186 0.000000 1.943335 2.622911 2.622247 1.454810 3.500055 3.500124 0.000000 4.192369 1.795202 2.541148 1.387182 3.424866 3.424864 2.340004 0.000000 4.944609 6.334212 2.457844 3.827348 1.412981 2.824673 4.784417 4.706820 0.000000 4.944747 6.334129 2.457845 3.827350 2.824673 1.412981 4.784469 4.706818 2.445546 0.000000 2.921634 1.793616 3.816885 2.396750 4.679623 4.679707 1.381367 2.539474 6.031692 6.031758 0.000000 5.364864 6.919762 2.842452 4.337123 2.450414 2.450413 5.315367 5.235361 1.414137 1.414137 6.608757 0.000000 4.097388 4.796316 2.176939 2.734257 1.095832 3.437930 3.520357 3.459412 2.180501 3.920500 4.532618 3.444111 0.000000 4.097678 4.796121 2.176940 2.734261 3.437929 1.095832 3.520479 3.459409 3.920499 2.180501 4.532772 3.444111 4.340843 0.000000 5.181914 2.514466 2.906124 2.225914 3.635857 3.635835 3.396799 1.088739 4.760026 4.760008 3.599519 5.236162 3.721097 3.721060 0.000000 5.661266 7.095876 3.447809 4.703295 2.175714 3.920425 5.592977 5.519403 1.095760 3.440045 6.800823 2.180358 2.507745 5.016248 5.530710 0.000000 5.661479 7.095744 3.447810 4.703297 3.920426 2.175715 5.593056 5.519400 3.440045 1.095760 6.800927 2.180358 5.016248 2.507745 5.530683 4.347994 0.000000 3.200511 2.522029 4.814079 3.448259 5.629134 5.629252 2.231993 3.601102 6.963926 6.964023 1.086986 7.547203 5.424237 5.424454 4.638313 7.698121 7.698276 0.000000 6.304465 8.008957 3.938300 5.432971 3.443707 3.443707 6.388235 6.308961 2.181182 2.181181 7.694961 1.095847 4.350142 4.350141 6.248905 2.513880 2.513880 8.619745 0.000000 0.7758386 0.4527536 0.3186473 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= 141 141 141 141 141 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 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= 4005 NPrTT= 19760 LenC2= 3771 LenP2D= 13160. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 143 RedAO= T EigKep= 1.16D-03 NBF= 143 NBsUse= 143 1.00D-06 EigRej= -1.00D+00 NBFU= 143 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= 140 140 140 140 141 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 1 1 -795.825047498737 -795.871452967104 -0.046405468367 -796.022616018557 -0.151163051453 -796.035078676134 -0.012462657577 -796.058633100295 -0.023554424161 -796.059364735876 -0.000731635582 -796.059423492898 -0.000058757022 -796.059439113769 -0.000015620871 -796.059440030133 -0.000000916364 -796.059440231535 -0.000000201402 -796.059440239020 -0.000000007486 -796.059440239879 -0.000000000859 -796.059440239895 -0.000000000016 -796.059440239900 -0.000000000004 -796.059440240 14 7.847920165296e+02 -3.213620313896e+03 9.583949918570e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=54583527. IVT= 81651 IEndB= 81651 NGot= 402653184 MDV= 349562578 LenX= 349562578 LenY= 349541688 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= 10296 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -2.15862131e-01 3.77953539e-01 -1.53918202e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 35 16 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 -0.004946177 -0.020913797 0.000003292 0.041928133 0.031182993 0.000010831 0.005462461 0.005110580 0.000003010 -0.008960802 -0.020232809 0.000008825 0.001467799 0.000042646 -0.005392153 0.001466718 0.000043214 0.005391614 -0.016829064 0.008703600 0.000005152 -0.007465366 0.003890068 -0.000016562 -0.005489249 -0.000722390 -0.009251319 -0.005489436 -0.000720305 0.009251128 0.009034799 -0.010589735 -0.000015192 -0.010273089 -0.001095666 -0.000000508 0.002709371 0.000522605 -0.003431364 0.002709259 0.000523433 0.003431314 -0.000975094 0.006806990 -0.000000322 -0.002541800 -0.000205359 -0.004099826 -0.002542758 -0.000204522 0.004100824 0.005825172 -0.001599836 0.000001305 -0.005090878 -0.000541709 -0.000000048 0.041928133 0.009326901 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -796.067983564705 -796.068042519559 -0.000058954854 -796.068023773035 0.000018746524 -796.068056536098 -0.000032763063 -796.068057820621 -0.000001284523 -796.068057847183 -0.000000026561 -796.068057859532 -0.000000012349 -796.068057860302 -0.000000000771 -796.068057860408 -0.000000000106 -796.068057860445 -0.000000000037 -796.068057860449 -0.000000000005 -796.068057860 11 7.840982533492e+02 -3.187674985303e+03 9.458308005929e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=54583527. IVT= 81651 IEndB= 81651 NGot= 402653184 MDV= 349562578 LenX= 349562578 LenY= 349541688 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= 10296 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 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 V V V V V V V V V V V V V -88.132518 -9.967301 -9.942550 -9.941008 -9.937099 -9.927095 -9.912239 -9.912114 -9.912041 -9.911714 -9.911638 -7.733912 -5.755727 -5.751103 -5.745545 -0.829792 -0.782277 -0.758218 -0.712370 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-0.63064 -0.20690 0.00013 -0.00009 2.97943 2.56982 -0.00009 -0.07279 0.00007 -0.08454 -0.08476 -0.26165 -0.00010 0.76335 -0.12024 0.58822 -1.01345 0.00017 -0.02421 -0.12933 -0.36429 -0.00029 -0.80384 -1.93182 0.00013 1.45343 -0.11732 3.25493 1.46363 0.00005 2.30214 -0.00001 0.01882 0.00211 0.03012 0.06798 -0.08022 0.08855 0.05105 0.00000 -0.09891 0.02053 0.07026 0.00001 -0.03980 -0.03373 0.00290 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.21427 0.79379 1.34204 0.95615 1.36437 0.49844 0.19698 0.54630 0.02530 0.01271 0.02230 0.74107 1.22732 0.97785 1.00786 1.09987 0.82957 1.79550 1.79336 1.80637 0.21055 0.21095 0.20959 0.67140 0.64290 0.80104 0.42868 0.39301 0.84867 1.17436 0.81392 0.75218 0.45109 0.88774 0.78631 0.92415 -0.13505 0.22732 -0.17773 1.17434 0.81393 0.75323 0.37984 0.91224 0.88365 0.81049 -0.21708 -0.23963 0.22569 1.17441 0.81401 0.75452 0.55184 0.91978 0.75551 0.92865 0.06151 0.23984 0.16485 1.17441 0.81401 0.75452 0.55184 0.91978 0.75552 0.92865 0.06151 0.23984 0.16485 1.17450 0.81394 0.74173 0.67395 0.90968 0.77815 0.84966 0.02994 -0.04361 0.27185 1.17440 0.81406 0.74228 0.75716 0.80681 0.96517 0.82919 0.10181 0.23041 0.31137 1.17442 0.81416 0.75654 0.51615 0.91659 0.75338 0.93304 0.01533 0.24363 0.09237 1.17442 0.81416 0.75654 0.51615 0.91659 0.75338 0.93304 0.01534 0.24362 0.09236 1.17438 0.81415 0.74710 0.68549 0.94674 0.82423 0.83986 0.13932 0.08181 0.29366 1.17443 0.81417 0.75622 0.53253 0.93821 0.75198 0.90995 0.14479 0.24358 -0.03014 0.51458 0.24227 0.51458 0.24227 0.50635 0.20512 0.51570 0.25544 0.51570 0.25544 0.50488 0.21296 0.51568 0.25387 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Br S C C C C C C C C C C H H H H H H H 0.027342 0.304441 0.295715 0.503288 -0.364918 -0.364925 -0.199790 -0.732647 -0.215610 -0.215611 -0.546734 -0.235720 0.243156 0.243155 0.288534 0.228855 0.228855 0.282167 0.230447 0.00000 -2.56856896e-01 4.31484700e-01 -1.09034231e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.6529 1.0967 0.0000 1.2763 -76.6494 -87.6074 -83.3073 0.2028 0.0003 0.0012 5.8720 -5.0860 -0.7860 0.2028 0.0003 0.0012 -113.8594 45.4445 -0.0097 -27.1889 -0.3966 -0.0005 -52.8938 13.3863 -0.0037 -0.0019 -2545.5306 -932.3558 -329.2181 -62.3456 -0.0193 1.0034 -0.0091 -0.0284 0.0078 -674.3752 -520.8947 -244.8334 0.0115 -0.0098 -5.9559 0 -796.0680579 2.681E-9 1.569E-4 4.3656767,-3.7813376,-0.5843391,0.1507569,0.0002186,0.0008855 C01 [X(C10H7Br1S1)] -0.2568569 0.4314847 -0.0000109 @ -0.000112150 -0.000163485 -0.000000190 0.000155562 0.000389326 -0.000020473 -0.000191477 -0.000049675 -0.000001763 0.000333090 -0.000202531 -0.000007544 0.000144709 0.000095855 -0.000071557 0.000146040 0.000096642 0.000071391 0.000141323 0.000343132 -0.000008303 -0.000356745 0.000000539 0.000017654 -0.000101624 -0.000038441 0.000013913 -0.000101638 -0.000039210 -0.000014119 -0.000288508 -0.000600239 0.000016309 -0.000034892 0.000016536 -0.000000031 -0.000040045 -0.000038454 0.000073527 -0.000040047 -0.000038321 -0.000073429 0.000268844 -0.000078170 0.000002469 -0.000010925 -0.000004687 0.000041357 -0.000010793 -0.000004637 -0.000041390 0.000050967 0.000294683 0.000002195 0.000048310 0.000021139 -0.000000016 232.0759999999999 AuxInfo=1/0/N:12,9,10,5,6,8,11,3,4,7,1,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:19BrSC3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;s3;s3;s3;s1s4;s2s4;s5;s6;s2s7;s9s10;s5;s6;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000288509 EM64L-G09RevD.01 14-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C10H7BrS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 232.0759999999999 0 1 AuxInfo=1/0/N:12,9,10,5,6,8,11,3,4,7,1,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:19BrSC3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;s3;s3;s3;s1s4;s2s4;s5;s6;s2s7;s9s10;s5;s6;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13893.inp" -scrdir="/scratch/" chk=000288509-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 000288509 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 79 32 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 78.9183361 31.9720718 12.0000000 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 3 0 0 0 0 0 0 0 0 0 0 0 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| 0.000631 0.000162 0.016180 0.005053 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.253457e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 661.6778452580 143 323 143 45 45 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 0 232.0759999999999 AuxInfo=1/0/N:12,9,10,5,6,8,11,3,4,7,1,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:19BrSC3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;s3;s3;s3;s1s4;s2s4;s5;s6;s2s7;s9s10;s5;s6;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 4.510265 0.000000 3.395712 4.111255 0.000000 2.989743 2.663674 1.494671 0.000000 3.982033 4.971087 1.418832 2.529188 0.000000 3.982202 4.970981 1.418832 2.529190 2.446187 0.000000 1.943335 2.622911 2.622247 1.454810 3.500055 3.500124 0.000000 4.192369 1.795202 2.541147 1.387182 3.424866 3.424864 2.340003 0.000000 4.944609 6.334212 2.457844 3.827348 1.412981 2.824673 4.784417 4.706820 0.000000 4.944747 6.334129 2.457845 3.827349 2.824674 1.412981 4.784468 4.706818 2.445547 0.000000 2.921635 1.793616 3.816885 2.396751 4.679623 4.679708 1.381367 2.539474 6.031692 6.031758 0.000000 5.364864 6.919763 2.842453 4.337123 2.450414 2.450414 5.315368 5.235362 1.414138 1.414137 6.608758 0.000000 4.097388 4.796316 2.176940 2.734258 1.095831 3.437930 3.520357 3.459412 2.180501 3.920500 4.532618 3.444111 0.000000 4.097679 4.796121 2.176939 2.734260 3.437929 1.095831 3.520479 3.459409 3.920499 2.180500 4.532772 3.444111 4.340843 0.000000 5.181914 2.514465 2.906125 2.225915 3.635857 3.635835 3.396799 1.088740 4.760027 4.760009 3.599519 5.236163 3.721098 3.721060 0.000000 5.661266 7.095876 3.447809 4.703294 2.175714 3.920425 5.592977 5.519402 1.095760 3.440045 6.800823 2.180358 2.507745 5.016247 5.530710 0.000000 5.661480 7.095744 3.447810 4.703297 3.920427 2.175715 5.593056 5.519400 3.440046 1.095761 6.800928 2.180358 5.016249 2.507745 5.530684 4.347994 0.000000 3.200510 2.522030 4.814079 3.448259 5.629134 5.629252 2.231993 3.601102 6.963926 6.964022 1.086985 7.547203 5.424237 5.424454 4.638313 7.698121 7.698276 0.000000 6.304465 8.008957 3.938300 5.432971 3.443708 3.443708 6.388236 6.308962 2.181182 2.181182 7.694962 1.095847 4.350142 4.350142 6.248906 2.513880 2.513881 8.619746 0.000000 C10H7BrS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 232.0759999999999 AuxInfo=1/0/N:12,9,10,5,6,8,11,3,4,7,1,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:19BrSC3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;s3;s3;s3;s1s4;s2s4;s5;s6;s2s7;s9s10;s5;s6;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;; 0.7758386 0.4527535 0.3186473 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= 4005 NPrTT= 19760 LenC2= 3771 LenP2D= 13160. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 143 RedAO= T EigKep= 1.16D-03 NBF= 143 NBsUse= 143 1.00D-06 EigRej= -1.00D+00 NBFU= 143 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= 140 140 140 141 141 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 1 1 -795.848753710952 -795.883411891746 -0.034658180794 -796.031394912453 -0.147983020707 -796.041407297791 -0.010012385339 -796.067049589272 -0.025642291481 -796.067998931863 -0.000949342591 -796.068047814712 -0.000048882849 -796.068070636297 -0.000022821585 -796.068071911044 -0.000001274747 -796.068072152951 -0.000000241907 -796.068072169987 -0.000000017036 -796.068072171014 -0.000000001027 -796.068072171032 -0.000000000018 -796.068072171030 0.000000000002 -796.068072171 14 7.840982797740e+02 -3.187674989616e+03 9.458307924126e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=54583759. IVT= 81883 IEndB= 81883 NGot= 402653184 MDV= 349562346 LenX= 349562346 LenY= 349541456 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= 10296 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= 402652847 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=54507793. 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= 10296 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. 58 vectors produced by pass 0 Test12= 7.35D-15 1.67D-09 XBig12= 3.27D+02 8.92D+00. AX will form 58 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 7.35D-15 1.67D-09 XBig12= 6.96D+01 2.47D+00. 57 vectors produced by pass 2 Test12= 7.35D-15 1.67D-09 XBig12= 6.19D-01 1.99D-01. 57 vectors produced by pass 3 Test12= 7.35D-15 1.67D-09 XBig12= 1.37D-03 7.39D-03. 50 vectors produced by pass 4 Test12= 7.35D-15 1.67D-09 XBig12= 5.62D-07 7.63D-05. 12 vectors produced by pass 5 Test12= 7.35D-15 1.67D-09 XBig12= 3.98D-11 7.21D-07. 2 vectors produced by pass 6 Test12= 7.35D-15 1.67D-09 XBig12= 4.51D-15 1.36D-08. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 293 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 129.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 170.683 -18.420 124.482 0.002 -0.010 93.608 315.356 -45.723 241.470 -0.002 0.010 183.483 (Enter /mnt/data/applications/G09/g09/l716.exe) PT654.600S 2018-04-14T11:57:56.000+02:00 -88.13252 -9.96730 -9.94255 -9.94101 -9.93710 -9.92709 -9.91224 -9.91211 -9.91204 -9.91172 -9.91164 -7.73391 -5.75573 -5.75110 -5.74555 -0.82979 -0.78228 -0.75821 -0.71237 -0.67943 -0.66040 -0.65677 -0.55711 -0.55038 -0.53121 -0.49771 -0.47125 -0.44365 -0.41011 -0.40798 -0.38347 -0.37856 -0.37812 -0.36455 -0.35309 -0.33078 -0.32393 -0.30746 -0.30689 -0.28189 -0.25640 -0.23190 -0.22926 -0.22915 -0.21557 -0.06401 -0.05420 -0.04747 -0.04085 0.00557 0.00707 0.04014 0.05151 0.05255 0.06044 0.08964 0.10215 0.12248 0.12735 0.13666 0.13765 0.14838 0.15884 0.19214 0.20417 0.20944 0.22743 0.24366 0.24602 0.25622 0.28025 0.28197 0.29012 0.29838 0.31233 0.32961 0.33019 0.34914 0.35181 0.35501 0.35872 0.38139 0.38734 0.39300 0.39802 0.40619 0.40929 0.42348 0.43830 0.43847 0.44270 0.44583 0.46545 0.48139 0.48629 0.49161 0.51177 0.52493 0.54837 0.56679 0.59700 0.61059 0.61910 0.63004 0.66234 0.66425 0.67109 0.72520 0.73180 0.78457 0.81097 0.85671 0.91082 0.91384 0.93894 0.95574 0.98988 1.02669 1.04584 1.10428 1.15102 1.15935 1.22290 1.23463 1.24115 1.29901 1.48889 5.07324 5.09892 5.19977 7.30429 7.81983 22.26864 22.43876 22.52426 22.54650 22.58422 22.61848 22.65638 22.66334 22.70723 22.77157 191.58064 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 S C C C C C C C C C C H H H H H H H 0.027340 0.304426 0.295741 0.503283 -0.364937 -0.364945 -0.199759 -0.732629 -0.215600 -0.215600 -0.546751 -0.235715 0.243154 0.243153 0.288524 0.228852 0.228852 0.282168 0.230441 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 Br S C C C C C C C C C C 0.027340 0.304426 0.295741 0.503283 -0.121784 -0.121792 -0.199759 -0.444105 0.013253 0.013252 -0.264583 -0.005273 0.00000 -2.78245355e-01 -4.18027654e-01 1.06082020e-05 1.70682795e+02 -1.84196334e+01 1.24481861e+02 2.10749944e-03 -1.01761464e-02 9.36075795e+01 -40.0439 -10.8349 -6.8114 0.0013 0.0019 0.0024 1.1600 56.5339 86.4435 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 -40.0366 56.5316 86.4234 164.0527 172.9712 244.1791 329.0008 343.1678 352.5981 400.2373 464.7478 533.8009 608.5878 610.1784 666.5156 683.4065 703.4228 714.1060 751.8699 784.8234 789.7660 808.7202 853.1580 906.4570 922.5684 975.2064 988.4953 996.4025 1024.2094 1066.4193 1077.7723 1157.1514 1172.7042 1187.3054 1221.2483 1310.9070 1342.9990 1370.4062 1429.0641 1440.1249 1477.7360 1542.0955 1584.7234 1615.1676 3124.6331 3131.5496 3142.8584 3152.2337 3165.9972 3231.0366 3249.8167 4.1292 8.4545 4.9834 6.7313 6.2500 9.1989 12.1351 6.3554 5.3537 2.8316 4.3241 3.7128 7.8999 6.1354 1.8295 6.6486 1.8292 2.4355 2.3682 3.6833 1.2716 4.7022 1.2429 6.3157 1.4064 1.3843 6.0238 1.3232 2.4706 1.8990 1.6001 1.2269 1.0533 1.1147 1.8495 1.3604 5.0021 7.1017 2.2012 5.1360 2.8786 7.5720 6.0382 6.3650 1.0846 1.0879 1.0927 1.0970 1.1018 1.0960 1.0974 0.0039 0.0159 0.0219 0.1067 0.1102 0.3231 0.7739 0.4410 0.3922 0.2673 0.5503 0.6233 1.7239 1.3459 0.4788 1.8295 0.5333 0.7317 0.7888 1.3367 0.4673 1.8120 0.5330 3.0575 0.7053 0.7757 3.4679 0.7740 1.5270 1.2724 1.0951 0.9679 0.8534 0.9258 1.6252 1.3774 5.3157 7.8580 2.6486 6.2759 3.7036 10.6092 8.9344 9.7833 6.2389 6.2856 6.3591 6.4224 6.5071 6.7412 6.8285 0.0004 0.4443 0.4617 1.0515 0.2310 0.0868 0.8534 1.8904 0.4071 0.0300 4.9971 11.4949 15.0200 0.0513 0.1463 12.4890 43.8704 4.9721 30.9596 23.3038 84.3252 20.3714 0.1239 38.4276 1.5239 0.0376 1.1603 0.0568 10.1058 7.5438 8.2018 0.5630 0.0103 0.7558 4.5731 0.3373 28.9676 0.0220 8.0489 0.7383 10.7507 5.0490 1.3613 4.1094 0.8797 0.5323 19.5290 35.5631 18.9921 0.8788 2.5763 35 16 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.00 0.00 0.06 0.00 0.00 -0.06 0.00 0.00 -0.03 0.00 0.00 -0.03 0.04 0.24 -0.02 -0.04 -0.24 -0.02 0.00 0.00 0.03 0.00 0.00 -0.09 0.04 0.24 -0.02 -0.04 -0.24 -0.02 0.00 0.00 0.02 0.00 0.00 -0.02 0.07 0.42 -0.03 -0.07 -0.42 -0.03 0.00 0.00 -0.13 0.07 0.42 -0.02 -0.07 -0.42 -0.02 0.00 0.00 0.05 0.00 0.00 -0.01 0.18 0.10 0.00 -0.12 -0.03 0.00 -0.06 0.09 0.00 -0.06 0.11 0.00 -0.08 -0.01 0.00 -0.08 -0.01 0.00 0.00 0.06 0.00 -0.12 0.08 0.00 -0.11 -0.23 0.00 -0.11 -0.23 0.00 -0.02 -0.03 0.00 -0.13 -0.35 0.00 -0.07 0.06 0.00 -0.07 0.06 0.00 -0.18 0.11 0.00 -0.12 -0.32 0.00 -0.12 -0.32 0.00 0.01 -0.08 0.00 -0.15 -0.53 0.00 0.00 0.00 -0.02 0.00 0.00 0.14 0.00 0.00 -0.18 0.00 0.00 -0.22 0.13 -0.03 -0.10 -0.13 0.03 -0.10 0.00 0.00 0.01 0.00 0.00 -0.21 0.13 -0.03 0.07 -0.13 0.03 0.07 0.00 0.00 0.24 0.00 0.00 0.15 0.24 -0.06 -0.16 -0.24 0.06 -0.16 0.00 0.00 -0.31 0.24 -0.06 0.13 -0.24 0.06 0.13 0.00 0.00 0.43 0.00 0.00 0.27 0.00 0.00 0.09 0.00 0.00 0.15 0.00 0.00 -0.13 0.00 0.00 -0.13 0.07 0.01 -0.09 -0.07 -0.01 -0.09 0.00 0.00 -0.36 0.00 0.00 0.23 0.07 0.02 -0.01 -0.07 -0.02 -0.01 0.00 0.00 -0.39 0.00 0.00 0.04 0.13 0.02 -0.13 -0.13 -0.02 -0.13 0.00 0.00 0.47 0.13 0.03 0.03 -0.13 -0.03 0.03 0.00 0.00 -0.47 0.00 0.00 0.10 0.10 0.04 0.00 0.08 0.11 0.00 -0.11 -0.26 0.00 -0.07 -0.12 0.00 -0.12 -0.23 0.00 -0.12 -0.23 0.00 -0.13 -0.03 0.00 0.08 -0.06 0.00 -0.09 0.02 0.00 -0.09 0.02 0.00 -0.10 0.08 0.00 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