Gaussian 09 GINC-KIMIK2034 CBGUSER 000245630 EM64L-G09RevD.01 1-Feb-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 220.0023999999999 0 1 AuxInfo=1/0/N:10,11,8,7,6,9,5,12,1,4,3,2/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,12.1/rA:21BrO1NNC3CC3C3C3C3C3C3HHHHHHHHH/rB:;;;s3;s3;s5;s5;s1s7;s8;s9s10;s2s4s6;s3;s6;s6;s7;s8;s10;s11;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26483.inp" -scrdir="/scratch/" chk=000245630.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 000245630 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 79 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 0 0 0 0 0 0 0 0 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 (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 1 2 3 3 3 4 4 4 5 5 6 6 6 7 7 8 8 9 10 10 11 9 12 5 6 13 12 20 21 7 8 12 14 15 9 16 10 17 11 11 18 19 1.9263 1.2183 1.3893 1.473 1.022 1.3903 1.0105 1.0029 1.4153 1.4235 1.5285 1.1184 1.1184 1.3917 1.0842 1.3873 1.0866 1.39 1.4053 1.0915 1.0868 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 6 12 12 20 3 3 7 3 3 3 12 12 14 5 5 9 5 5 10 1 1 7 8 8 11 9 9 10 2 2 4 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 6 13 13 20 21 21 7 8 8 12 14 15 14 15 15 9 16 16 10 17 17 7 11 11 11 18 18 10 19 19 4 6 6 122.4288 121.2064 116.3647 119.4556 124.0823 116.4621 122.2846 117.9948 119.7206 108.7004 110.3892 110.3704 110.1839 110.2124 106.9813 118.1801 121.2538 120.5661 119.6972 120.1292 120.1736 118.1437 118.7201 123.1362 121.2168 119.7052 119.0781 118.0492 121.6567 120.2941 120.6566 123.7733 115.57 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 13 13 5 5 5 13 13 13 20 20 21 21 3 3 8 8 3 3 7 7 3 3 14 14 15 15 5 5 16 16 5 5 17 17 1 1 7 7 8 8 18 18 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 5 5 5 5 6 6 6 6 6 6 12 12 12 12 7 7 7 7 8 8 8 8 12 12 12 12 12 12 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 7 8 7 8 12 14 15 12 14 15 2 6 2 6 9 16 9 16 10 17 10 17 2 4 2 4 2 4 1 11 1 11 11 18 11 18 10 19 10 19 9 19 9 19 -0.0459 179.9708 -179.8997 0.117 179.8846 -59.1564 58.9023 -0.2549 120.7041 -121.2372 -0.0107 -179.9897 -179.9969 0.0241 -179.9715 0.0304 0.0115 -179.9865 179.9738 -0.021 -0.0099 179.9953 0.2285 -179.7933 -120.8567 59.1216 121.3079 -58.7138 179.9959 -0.0065 -0.0061 179.9916 0.003 -179.9975 179.9977 -0.0027 179.9973 -0.0026 -0.0003 179.9999 0.0022 -179.998 -179.9974 0.0024 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 108 126 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 21 21 21 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= 20164 LenC2= 3754 LenP2D= 13104. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 139 RedAO= T EigKep= 7.00D-04 NBF= 139 NBsUse= 139 1.00D-06 EigRej= -1.00D+00 NBFU= 139 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00389 0.00725 0.00972 0.01201 0.01820 0.01820 0.01831 0.01833 0.01892 0.02002 0.02044 0.02100 0.02115 0.02155 0.02187 0.02210 0.05342 0.06618 0.09079 0.12819 0.14797 0.16000 0.16000 0.16000 0.16008 0.16048 0.16256 0.17444 0.20739 0.22000 0.22567 0.23384 0.23692 0.23818 0.25013 0.25054 0.27264 0.30681 0.31728 0.31929 0.34648 0.35191 0.35206 0.35477 0.36809 0.40033 0.40677 0.42818 0.44088 0.44904 0.45340 0.46295 0.46974 0.47254 0.47437 0.49288 0.81492 RFO step: Lambda=-2.84705749D-06. 1 2 3 0.00192372 0.00000268 0.00000000 0.00000167 0.00000041 0.00000041 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 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 3.73055 2.39271 2.62375 2.73451 1.93756 2.60446 1.92712 1.92540 2.69992 2.70134 2.91493 2.10420 2.10411 2.65801 2.06501 2.65461 2.07194 2.65808 2.68239 2.07055 2.06413 2.16889 2.11334 2.00096 2.06889 2.13412 2.08017 2.11697 2.09591 2.07030 1.88532 1.95592 1.95588 1.89988 1.90032 1.86541 2.07818 2.11192 2.09308 2.10146 2.08367 2.09806 2.05693 2.07606 2.15020 2.12208 2.08444 2.07666 2.04414 2.12037 2.11867 2.14556 2.12570 2.01192 -0.00046 3.14122 -3.14002 0.00167 -3.14133 -1.04858 1.04857 -0.00166 2.09110 -2.09494 0.00085 -3.14159 -3.14056 0.00018 -3.14144 0.00021 0.00006 -3.14148 3.14151 -0.00006 0.00001 -3.14156 0.00109 -3.13967 -2.12660 1.01583 2.12899 -1.01177 3.14154 -0.00007 -0.00011 3.14146 -0.00007 3.14158 3.14150 -0.00004 3.14159 -0.00003 0.00002 3.14158 0.00005 -3.14151 -3.14159 0.00003 0.00003 -0.00013 0.00008 0.00041 0.00008 -0.00005 -0.00003 -0.00010 0.00006 0.00002 0.00040 0.00005 0.00004 -0.00003 -0.00007 0.00009 -0.00009 0.00007 -0.00010 0.00000 -0.00003 -0.00005 0.00016 -0.00011 0.00002 0.00013 -0.00015 0.00004 -0.00004 0.00001 0.00066 -0.00022 -0.00022 -0.00011 -0.00013 0.00000 -0.00001 -0.00010 0.00011 -0.00001 0.00004 -0.00003 0.00008 -0.00007 -0.00001 -0.00002 -0.00002 0.00004 0.00004 -0.00002 -0.00002 -0.00041 0.00018 0.00023 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00016 -0.00015 0.00000 0.00017 -0.00014 -0.00002 0.00002 -0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00005 -0.00009 0.00008 0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00008 -0.00061 0.00021 0.00060 -0.00018 0.00059 0.00023 0.00013 -0.00016 0.00027 0.00012 -0.00018 -0.00019 0.00038 0.00012 0.00016 0.00008 0.00009 0.00020 0.00003 0.00013 -0.00026 -0.00013 0.00039 0.00006 0.00021 -0.00027 0.00002 -0.00007 0.00006 0.00073 -0.00047 -0.00049 0.00014 0.00015 -0.00005 0.00012 -0.00008 -0.00004 -0.00005 -0.00011 0.00016 0.00014 0.00011 -0.00024 -0.00009 0.00019 -0.00010 0.00020 0.00001 -0.00021 -0.00012 0.00083 -0.00072 0.00004 0.00004 0.00005 0.00004 -0.00002 0.00034 -0.00039 -0.00003 0.00033 -0.00040 -0.00006 0.00011 -0.00009 0.00009 0.00001 0.00002 0.00002 0.00003 -0.00001 0.00000 -0.00002 -0.00001 0.00024 0.00007 0.00028 0.00011 0.00018 0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00013 0.00067 -0.00008 0.00020 0.00039 -0.00080 -0.00042 -0.00035 0.00037 -0.00031 0.00088 0.00038 0.00038 -0.00053 -0.00036 -0.00002 -0.00034 0.00001 -0.00046 -0.00004 -0.00025 0.00011 0.00105 -0.00116 -0.00004 0.00057 -0.00052 0.00015 -0.00012 -0.00003 0.00197 -0.00034 -0.00041 0.00024 -0.00001 -0.00147 -0.00018 -0.00050 0.00069 0.00002 0.00038 -0.00040 0.00016 -0.00038 0.00022 0.00005 -0.00041 0.00036 -0.00008 -0.00009 0.00017 -0.00112 -0.00057 0.00170 0.00005 0.00005 -0.00043 -0.00044 0.00024 0.00163 -0.00079 0.00070 0.00209 -0.00033 -0.00179 0.00152 -0.00205 0.00125 -0.00002 -0.00006 -0.00001 -0.00006 0.00000 0.00001 -0.00001 0.00000 0.00164 -0.00163 0.00071 -0.00256 0.00233 -0.00094 0.00001 0.00002 0.00006 0.00006 0.00003 0.00000 0.00002 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00002 -0.00003 0.00000 -0.00001 0.00021 0.00005 0.00012 0.00080 0.00021 -0.00021 -0.00019 -0.00022 0.00021 -0.00003 0.00100 0.00020 0.00019 -0.00015 -0.00025 0.00014 -0.00026 0.00010 -0.00026 -0.00001 -0.00012 -0.00015 0.00092 -0.00077 0.00002 0.00078 -0.00080 0.00017 -0.00020 0.00003 0.00270 -0.00081 -0.00089 0.00038 0.00014 -0.00152 -0.00006 -0.00058 0.00064 -0.00003 0.00027 -0.00024 0.00030 -0.00028 -0.00002 -0.00004 -0.00022 0.00026 0.00012 -0.00008 -0.00004 -0.00124 0.00026 0.00098 0.00010 0.00008 -0.00038 -0.00039 0.00022 0.00197 -0.00118 0.00067 0.00242 -0.00073 -0.00184 0.00164 -0.00214 0.00134 -0.00001 -0.00004 0.00000 -0.00003 -0.00001 0.00001 -0.00002 0.00000 0.00187 -0.00156 0.00099 -0.00245 0.00251 -0.00092 0.00001 0.00001 0.00004 0.00004 0.00003 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00002 -0.00002 -0.00004 0.00000 -0.00001 3.73077 2.39277 2.62387 2.73531 1.93778 2.60425 1.92693 1.92518 2.70013 2.70131 2.91593 2.10440 2.10431 2.65786 2.06477 2.65474 2.07167 2.65818 2.68213 2.07054 2.06400 2.16873 2.11426 2.00019 2.06891 2.13490 2.07938 2.11714 2.09571 2.07033 1.88802 1.95511 1.95498 1.90026 1.90046 1.86389 2.07812 2.11134 2.09372 2.10143 2.08394 2.09782 2.05722 2.07578 2.15018 2.12205 2.08422 2.07692 2.04426 2.12029 2.11864 2.14433 2.12596 2.01289 -0.00037 3.14131 -3.14040 0.00127 -3.14111 -1.04661 1.04739 -0.00099 2.09352 -2.09567 -0.00099 -3.13995 3.14048 0.00152 -3.14145 0.00017 0.00006 -3.14150 3.14150 -0.00005 -0.00001 -3.14157 0.00296 -3.14123 -2.12561 1.01338 2.13150 -1.01269 3.14156 -0.00006 -0.00007 3.14150 -0.00003 3.14159 3.14152 -0.00005 3.14158 -0.00002 0.00001 -3.14159 0.00003 -3.14155 -3.14159 0.00002 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000661 0.000123 0.009063 0.001923 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.032746e-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 R21 1 2 3 3 3 4 4 4 5 5 6 6 6 7 7 8 8 9 10 10 11 9 12 5 6 13 12 20 21 7 8 12 14 15 9 16 10 17 11 11 18 19 1.9741 1.2662 1.3884 1.447 1.0253 1.3782 1.0198 1.0189 1.4287 1.4295 1.5425 1.1135 1.1134 1.4066 1.0928 1.4048 1.0964 1.4066 1.4195 1.0957 1.0923 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0004|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0004|-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 = -0.0001|-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 A32 A33 5 5 6 12 12 20 3 3 7 3 3 3 12 12 14 5 5 9 5 5 10 1 1 7 8 8 11 9 9 10 2 2 4 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 6 13 13 20 21 21 7 8 8 12 14 15 14 15 15 9 16 16 10 17 17 7 11 11 11 18 18 10 19 19 4 6 6 124.268 121.0852 114.6467 118.5387 122.2761 119.1852 121.2935 120.0869 118.6197 108.0207 112.0658 112.0635 108.8552 108.8805 106.8803 119.0712 121.0044 119.9244 120.4048 119.3853 120.2099 117.8531 118.9496 123.1973 121.5865 119.4294 118.9841 117.1205 121.4884 121.3911 122.9318 121.7938 115.2743 -DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-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 = 0.0007|-DE/DX = -0.0002|-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 = 0.0001|-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 = -0.0004|-DE/DX = 0.0002|-DE/DX = 0.0002 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 6 6 13 13 5 5 5 13 13 13 20 20 21 21 3 3 8 8 3 3 7 7 3 3 14 14 15 15 5 5 16 16 5 5 17 17 1 1 7 7 8 8 18 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 5 5 5 5 6 6 6 6 6 6 12 12 12 12 7 7 7 7 8 8 8 8 12 12 12 12 12 12 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 7 8 7 8 12 14 15 12 14 15 2 6 2 6 9 16 9 16 10 17 10 17 2 4 2 4 2 4 1 11 1 11 11 18 11 18 10 19 10 19 9 19 9 -0.0266 179.9788 -179.9098 0.0956 -179.9852 -60.079 60.0787 -0.0952 119.811 -120.0314 0.0489 -179.9997 180.0589 0.0102 -179.9914 0.012 0.0033 -179.9933 179.9953 -0.0034 0.0005 -179.9982 0.0623 -179.8896 -121.8452 58.2029 121.9821 -57.9699 179.9971 -0.0041 -0.0063 179.9925 -0.0038 179.9992 179.9949 -0.0021 179.9997 -0.0019 0.0009 -180.0007 0.003 -179.9953 -179.9999 -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 = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 220.0023999999999 AuxInfo=1/0/N:10,11,8,7,6,9,5,12,1,4,3,2/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,12.1/rA:21BrO1NNC3CC3C3C3C3C3C3HHHHHHHHH/rB:;;;s3;s3;s5;s5;s1s7;s8;s9s10;s2s4s6;s3;s6;s6;s7;s8;s10;s11;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 7.845701 0.000000 5.313801 2.705275 0.000000 7.754868 2.268154 3.712684 0.000000 4.182430 4.090199 1.389305 4.947891 0.000000 5.552798 2.427159 1.473045 2.470590 2.508967 0.000000 2.859475 5.053263 2.456371 5.354799 1.415308 2.935552 0.000000 4.704577 4.852525 2.411011 6.123660 1.423463 3.789303 2.454983 0.000000 1.926325 6.372742 3.699729 6.743731 2.408374 4.325787 1.391698 2.778257 0.000000 4.176358 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0.00000 -0.01247 0.00243 0.01205 0.00035 0.00023 0.00339 0.00055 0.00322 0.04486 0.02364 0.06226 0.10065 0.03098 -0.03504 0.00003 -0.01279 0.01367 0.03969 0.01065 -0.00468 0.00846 0.09679 -0.00005 0.00868 0.00095 -0.00006 -0.00002 0.00017 -0.00313 0.08908 -0.00004 -0.00008 -0.00057 -0.00044 0.00338 -0.00002 -0.90060 -0.68792 0.00042 -0.07394 0.13008 -0.93559 1.27107 -0.39050 0.00794 0.45724 -0.34044 -0.33378 -0.12493 -0.02265 -0.37522 -0.37494 -0.49482 -0.53022 -0.12304 0.01394 0.00121 -0.32073 -0.00140 -0.67600 -0.66169 0.00055 -0.32254 -0.03525 -0.00019 -0.26824 0.00166 0.29971 -0.17941 0.05650 0.00140 -0.10569 -0.23165 0.00837 0.44934 -0.00748 -0.00040 -0.13274 -0.42040 -0.00606 -0.00031 -0.43601 0.32422 -0.14744 0.42793 0.00606 0.29118 -0.15720 -0.04029 -0.13251 -0.23453 0.08543 -2.03730 -0.23401 -0.96799 -0.09456 0.03592 0.77529 1.11459 -0.97364 0.21984 0.87709 -0.32341 0.17103 0.06579 0.00403 -0.15877 0.06215 0.00335 0.04322 -0.12962 -0.33196 0.58855 0.09649 0.12746 -0.12602 -0.03773 -0.00515 0.03085 0.00318 0.00886 -0.01415 0.00784 -0.00119 0.00459 -0.02717 0.00272 -0.00221 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 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 20 H 1S 2S 21 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 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|20 H 1S|2S|21 H 1S|2S 1.21228 0.78884 1.26929 1.04849 1.35534 0.45481 0.26688 0.55886 0.02518 0.01320 0.02253 1.13243 0.85927 0.97117 0.83547 1.29193 1.08938 1.03278 0.42515 0.21741 0.37286 1.15904 0.83128 0.80847 0.74087 0.94653 0.95540 1.22988 0.11399 0.16603 0.49313 1.15911 0.83131 0.82636 0.71690 0.98179 0.97912 1.19177 0.20694 0.17227 0.55177 1.17441 0.81411 0.77193 0.27327 0.84029 0.95022 0.78413 -0.06640 -0.22489 0.18867 1.17426 0.81428 0.73006 0.66167 0.85091 0.85369 0.95339 0.09859 0.12181 0.19929 1.17424 0.81409 0.74481 0.50284 0.90737 0.92403 0.83787 -0.03079 0.16063 0.26759 1.17429 0.81415 0.74622 0.52800 0.92496 0.91261 0.81221 0.13891 0.13172 0.26279 1.17449 0.81390 0.74769 0.68083 0.91469 0.81437 0.82180 -0.00871 -0.03642 0.26961 1.17440 0.81413 0.75882 0.49655 0.92965 0.93406 0.75270 -0.02253 0.09901 0.24179 1.17430 0.81413 0.74925 0.51085 0.94523 0.89288 0.81046 0.17669 -0.04661 0.23742 1.17453 0.81408 0.79291 0.21871 0.90578 0.85663 0.73039 0.11836 0.03885 0.15199 0.48399 0.17981 0.50559 0.25197 0.50560 0.25221 0.51877 0.22241 0.51855 0.24761 0.51758 0.25221 0.51556 0.23312 0.49161 0.16646 0.50061 0.18092 3.5689 1.8303 0.0000 4.0109 -73.8883 -73.3792 -84.5002 21.3084 0.0077 -0.0011 3.3676 3.8767 -7.2443 21.3084 0.0077 -0.0011 155.7064 -72.7241 0.1353 45.0968 19.6085 0.2288 37.2571 -22.6326 0.0767 0.0389 -3293.3431 -960.0252 -102.6972 548.1810 0.9185 259.0750 0.1370 0.2629 0.1238 -740.5800 -686.7654 -203.4540 0.1193 0.1501 59.5610 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 220.0023999999999 AuxInfo=1/0/N:10,11,8,7,6,9,5,12,1,4,3,2/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,12.1/rA:21BrO1NNC3CC3C3C3C3C3C3HHHHHHHHH/rB:;;;s3;s3;s5;s5;s1s7;s8;s9s10;s2s4s6;s3;s6;s6;s7;s8;s10;s11;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 7.896957 0.000000 5.361220 2.674136 0.000000 7.809505 2.323798 3.677755 0.000000 4.254897 4.049182 1.388428 4.936134 0.000000 5.597815 2.457752 1.447041 2.468638 2.506827 0.000000 2.910359 5.051864 2.455561 5.370757 1.428739 2.945430 0.000000 4.771051 4.804057 2.441540 6.118971 1.429488 3.800475 2.457903 0.000000 1.974124 6.380672 3.723438 6.774701 2.443896 4.350926 1.406561 2.797012 0.000000 4.242708 6.195292 3.723951 7.375160 2.459549 4.965686 2.825121 1.404757 2.411168 0.000000 2.926402 6.907551 4.260158 7.691585 2.871819 5.222987 2.474557 2.465169 1.406595 1.419459 0.000000 7.140061 1.266168 2.419568 1.378219 3.762557 1.542513 4.449721 4.834372 5.845579 6.143242 6.604772 0.000000 6.295526 2.147636 1.025315 3.785973 2.109271 2.093478 3.388342 2.658753 4.550538 4.055769 4.862189 2.411884 0.000000 5.330737 3.172913 2.131765 2.735647 2.864872 1.113496 2.960793 4.203111 4.307812 5.230419 5.306927 2.174716 2.854300 0.000000 5.330180 3.173899 2.131700 2.734370 2.864811 1.113449 2.960407 4.203244 4.307471 5.230485 5.306788 2.175011 2.855361 1.788760 0.000000 2.982837 5.011743 2.724279 4.847755 2.200874 2.631669 1.092759 3.459090 2.169344 3.917603 3.452564 4.169010 3.746201 2.445407 2.444781 0.000000 5.867472 4.525160 2.674851 6.201087 2.187162 4.121721 3.451702 1.096421 3.893426 2.173810 3.455563 4.842664 2.452435 4.649977 4.650246 4.370345 0.000000 5.099518 6.902472 4.603608 8.281228 3.448846 5.928036 3.920805 2.164813 3.406211 1.095686 2.173170 6.998254 4.760033 6.233340 6.233491 5.013275 2.494818 0.000000 3.038788 7.997582 5.352446 8.758201 3.964098 6.291471 3.463078 3.457475 2.185547 2.196168 1.092289 7.691073 5.939685 6.329650 6.329487 4.349520 4.360748 2.519475 0.000000 8.825798 2.559210 4.485658 1.019788 5.806899 3.408527 6.343030 6.903184 7.749447 8.209346 8.614173 2.069398 4.412978 3.698097 3.697223 5.858621 6.864838 9.066417 9.691020 0.000000 7.451049 3.243122 4.031621 1.018877 5.128747 2.635425 5.288919 6.433766 6.658211 7.586899 7.716474 2.106495 4.368171 2.643314 2.640646 4.585191 6.676060 8.562529 8.745724 1.758243 0.000000 1.2464443 0.2629326 0.2174312 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= 137 137 137 137 137 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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= 20164 LenC2= 3751 LenP2D= 13071. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 139 RedAO= T EigKep= 7.50D-04 NBF= 139 NBsUse= 139 1.00D-06 EigRej= -1.00D+00 NBFU= 139 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= 137 137 137 137 137 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -507.483841280027 -507.449374477856 0.034466802172 -507.650793348057 -0.201418870201 -507.613961844229 0.036831503828 -507.700299039233 -0.086337195004 -507.728342772273 -0.028043733041 -507.728766820979 -0.000424048706 -507.728891138456 -0.000124317476 -507.728896122417 -0.000004983961 -507.728896390741 -0.000000268324 -507.728896460161 -0.000000069420 -507.728896465166 -0.000000005005 -507.728896465679 -0.000000000513 -507.728896465771 -0.000000000092 -507.728896465771 0.000000000001 -507.728896466 15 4.968212909792e+02 -2.409073893103e+03 7.891715232368e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=48791468. IVT= 78223 IEndB= 78223 NGot= 939524096 MDV= 892104559 LenX= 892104559 LenY= 892084797 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= 9730 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 1.40411719e+00 7.20087685e-01 9.28529731e-06 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 35 8 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.007811883 0.014568017 -0.000004328 0.012579313 -0.067167993 -0.000036430 0.007923721 0.016893237 -0.000046778 -0.005886420 -0.003371449 -0.000010189 0.013178347 -0.010447449 0.000006245 -0.016427279 -0.006737947 0.000035225 0.007403699 -0.000316808 -0.000011175 0.003952497 0.001764301 -0.000008441 -0.001854873 0.002007300 -0.000000039 -0.006949825 -0.007992563 0.000005267 -0.012137514 -0.004368734 0.000018248 -0.001379294 0.061276993 0.000040302 0.001735509 0.000259963 0.000019446 0.002637227 -0.001207993 0.002968746 0.002673410 -0.001266457 -0.002977290 0.002494293 0.004718327 -0.000011119 0.004250233 -0.004781828 0.000003012 -0.001534501 -0.002379007 0.000003509 -0.004058943 0.001267169 0.000002221 0.006897793 -0.006418390 -0.000006120 -0.007685514 0.013701312 0.000009686 0.067167993 0.012922710 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -507.735483639554 -507.735617294014 -0.000133654460 -507.735579990672 0.000037303342 -507.735622255398 -0.000042264726 -507.735624112865 -0.000001857468 -507.735624233139 -0.000000120274 -507.735624251326 -0.000000018187 -507.735624252020 -0.000000000694 -507.735624252076 -0.000000000056 -507.735624252094 -0.000000000018 -507.735624252095 0.000000000000 -507.735624252 11 4.964074238319e+02 -2.401011946767e+03 7.853937376564e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=48791468. IVT= 78223 IEndB= 78223 NGot= 939524096 MDV= 892104559 LenX= 892104559 LenY= 892084797 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= 9730 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 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 -18.761784 -14.048340 -14.016599 -10.033263 -9.962719 -9.956425 -9.955650 -9.910357 -9.907930 -9.902948 -9.902463 -0.975172 -0.866238 -0.855627 -0.784526 -0.738308 -0.696247 -0.670227 -0.642982 -0.571112 -0.554761 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22.404551 22.536251 22.556092 22.575002 22.644632 22.688518 22.773207 31.420522 31.537921 41.514942 29.117813 22.045948 22.045648 15.958354 15.957227 15.957402 15.957199 15.956266 15.954128 15.955115 15.955242 2.475524 1.877695 2.127052 1.340855 0.985840 1.578290 1.487381 1.647470 1.662958 1.419768 1.575944 1.413403 1.278350 1.353108 1.033304 1.384415 1.728423 1.514718 1.401827 1.136304 1.404776 2.014073 1.070994 1.396076 1.302164 1.048160 1.817989 1.219449 0.756954 2.340490 1.056825 1.492788 2.013800 1.423961 1.501156 1.567177 1.206678 0.481570 0.258569 0.485542 1.355829 1.286771 1.107187 1.689076 1.229212 1.291253 1.178850 1.439282 1.424429 2.154316 1.700046 1.144906 1.060666 1.499741 1.488520 1.319452 1.142658 1.374276 1.269818 1.877218 1.199930 1.432839 1.755853 1.600030 1.386872 1.582075 1.359043 1.635976 1.848075 2.275172 1.518055 2.128279 1.801674 2.396179 1.589193 2.222268 1.313941 2.374858 1.797181 1.729863 3.250388 1.423897 2.265063 2.124190 2.220162 2.157937 2.937662 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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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 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|20 H 1S|2S|21 H 1S|2S 1.21342 0.78397 1.26742 1.03972 1.35490 0.46438 0.27542 0.56520 0.02590 0.01346 0.02361 1.13252 0.85920 0.97360 0.85933 1.29348 1.04690 1.03665 0.44678 0.22922 0.38972 1.15901 0.83129 0.80900 0.73054 0.95152 0.96297 1.22848 0.10945 0.16152 0.48577 1.15912 0.83131 0.82605 0.72186 0.98397 0.97532 1.18569 0.20453 0.17587 0.53846 1.17442 0.81413 0.77079 0.28377 0.83886 0.94493 0.78272 -0.06098 -0.21430 0.19058 1.17423 0.81429 0.72989 0.65796 0.84783 0.86457 0.95609 0.09576 0.12203 0.20014 1.17428 0.81411 0.74451 0.52098 0.89897 0.91868 0.83223 -0.03524 0.15024 0.27207 1.17432 0.81417 0.74520 0.53922 0.91639 0.90758 0.80988 0.12943 0.12735 0.26585 1.17456 0.81392 0.74894 0.68617 0.90274 0.79345 0.81614 -0.00849 -0.01178 0.26733 1.17443 0.81415 0.75852 0.50851 0.92029 0.92822 0.75068 -0.02074 0.09934 0.24612 1.17434 0.81416 0.74950 0.52631 0.94074 0.88310 0.80585 0.17094 -0.04080 0.24321 1.17458 0.81411 0.79252 0.23302 0.89786 0.84800 0.71809 0.12128 0.02907 0.16321 0.48057 0.17715 0.50798 0.25053 0.50800 0.25056 0.51523 0.23357 0.51425 0.25743 0.51529 0.25722 0.51252 0.23803 0.48586 0.16671 0.49168 0.18131 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Br O N N C C C C C C C C H H H H H H H H H -0.027399 -0.267398 -0.429564 -0.602192 0.475068 -0.462803 -0.290819 -0.429382 -0.182982 -0.179530 -0.267358 0.208248 0.342279 0.241490 0.241441 0.251205 0.228316 0.227493 0.249445 0.347428 0.327014 0.00000 1.56915900e+00 7.99022950e-01 1.50434676e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.9884 2.0309 0.0004 4.4757 -72.6885 -73.8660 -84.9277 22.7770 -0.0025 -0.0046 4.4723 3.2947 -7.7670 22.7770 -0.0025 -0.0046 167.8265 -73.0012 0.2052 46.3638 21.1551 0.1213 38.5832 -22.8662 0.0890 0.0012 -3295.0337 -986.4378 -103.6327 578.3011 0.1433 277.3090 0.2487 0.0938 0.3046 -755.7131 -696.4401 -208.5878 0.0496 0.0617 64.8932 0 -507.7356243 3.391E-9 1.384E-4 3.325011,2.4495394,-5.7745504,16.9341752,-0.0018805,-0.0034085 C01 [X(C8H9Br1N2O1)] 1.569159 0.799023 0.0001504 @ -0.000044945 0.000007367 -0.000000384 0.000206879 0.000182315 -0.000053904 -0.000665781 -0.000200782 -0.000017581 -0.000032076 -0.000220921 -0.000030333 -0.000035007 0.000121237 0.000002957 0.000351184 -0.000264135 -0.000055123 -0.000154996 0.000152086 -0.000000542 0.000187763 -0.000089989 -0.000004572 0.000114973 0.000045278 0.000000512 -0.000213638 0.000082353 0.000001624 0.000029960 -0.000113272 0.000001205 0.000149859 0.000171135 0.000134427 0.000158712 -0.000004119 0.000020004 -0.000131561 0.000091337 0.000037194 -0.000109842 0.000076555 -0.000028234 0.000060736 -0.000108371 0.000001627 -0.000077286 0.000057970 -0.000000057 0.000022315 -0.000012022 0.000000167 0.000025281 0.000004809 -0.000001063 -0.000009949 0.000087973 0.000002193 0.000167419 -0.000066803 -0.000010117 220.0023999999999 AuxInfo=1/0/N:10,11,8,7,6,9,5,12,1,4,3,2/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,12.1/rA:21BrO1NNC3CC3C3C3C3C3C3HHHHHHHHH/rB:;;;s3;s3;s5;s5;s1s7;s8;s9s10;s2s4s6;s3;s6;s6;s7;s8;s10;s11;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000245630 EM64L-G09RevD.01 1-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C8H9BrN2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 220.0023999999999 0 1 AuxInfo=1/0/N:10,11,8,7,6,9,5,12,1,4,3,2/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,12.1/rA:21BrO1NNC3CC3C3C3C3C3C3HHHHHHHHH/rB:;;;s3;s3;s5;s5;s1s7;s8;s9s10;s2s4s6;s3;s6;s6;s7;s8;s10;s11;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26846.inp" -scrdir="/scratch/" chk=000245630-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 000245630 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 79 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 0 0 0 0 0 0 0 0 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 (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| 0.000705 0.000147 0.009478 0.002508 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.581622e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 611.4751476173 139 319 139 43 43 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 21 21 21 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 0 220.0023999999999 AuxInfo=1/0/N:10,11,8,7,6,9,5,12,1,4,3,2/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,12.1/rA:21BrO1NNC3CC3C3C3C3C3C3HHHHHHHHH/rB:;;;s3;s3;s5;s5;s1s7;s8;s9s10;s2s4s6;s3;s6;s6;s7;s8;s10;s11;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 7.896957 0.000000 5.361221 2.674136 0.000000 7.809506 2.323799 3.677756 0.000000 4.254897 4.049182 1.388428 4.936134 0.000000 5.597816 2.457752 1.447041 2.468638 2.506827 0.000000 2.910360 5.051863 2.455561 5.370758 1.428739 2.945430 0.000000 4.771051 4.804057 2.441540 6.118972 1.429488 3.800475 2.457903 0.000000 1.974125 6.380672 3.723438 6.774702 2.443897 4.350927 1.406561 2.797012 0.000000 4.242709 6.195291 3.723951 7.375160 2.459549 4.965686 2.825121 1.404756 2.411167 0.000000 2.926403 6.907551 4.260158 7.691586 2.871820 5.222987 2.474557 2.465169 1.406595 1.419459 0.000000 7.140061 1.266168 2.419568 1.378220 3.762556 1.542513 4.449721 4.834372 5.845579 6.143242 6.604772 0.000000 6.295526 2.147636 1.025315 3.785974 2.109270 2.093477 3.388342 2.658753 4.550537 4.055768 4.862189 2.411884 0.000000 5.330737 3.172913 2.131765 2.735647 2.864872 1.113495 2.960793 4.203112 4.307812 5.230419 5.306927 2.174715 2.854300 0.000000 5.330180 3.173899 2.131700 2.734370 2.864811 1.113450 2.960407 4.203245 4.307471 5.230485 5.306789 2.175011 2.855361 1.788760 0.000000 2.982837 5.011742 2.724279 4.847756 2.200874 2.631669 1.092759 3.459090 2.169344 3.917602 3.452564 4.169010 3.746200 2.445407 2.444781 0.000000 5.867472 4.525160 2.674851 6.201088 2.187161 4.121721 3.451701 1.096420 3.893425 2.173810 3.455563 4.842664 2.452434 4.649977 4.650245 4.370344 0.000000 5.099519 6.902472 4.603608 8.281228 3.448846 5.928036 3.920805 2.164813 3.406211 1.095686 2.173170 6.998254 4.760033 6.233340 6.233491 5.013275 2.494818 0.000000 3.038788 7.997582 5.352447 8.758202 3.964099 6.291472 3.463079 3.457475 2.185547 2.196169 1.092289 7.691074 5.939686 6.329651 6.329487 4.349520 4.360749 2.519476 0.000000 8.825797 2.559209 4.485658 1.019787 5.806898 3.408526 6.343030 6.903184 7.749447 8.209346 8.614173 2.069397 4.412978 3.698096 3.697223 5.858621 6.864837 9.066416 9.691020 0.000000 7.451050 3.243122 4.031621 1.018877 5.128748 2.635425 5.288919 6.433767 6.658211 7.586899 7.716475 2.106495 4.368172 2.643314 2.640646 4.585191 6.676060 8.562530 8.745725 1.758243 0.000000 C8H9BrN2O 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 0 220.0023999999999 AuxInfo=1/0/N:10,11,8,7,6,9,5,12,1,4,3,2/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,12.1/rA:21BrO1NNC3CC3C3C3C3C3C3HHHHHHHHH/rB:;;;s3;s3;s5;s5;s1s7;s8;s9s10;s2s4s6;s3;s6;s6;s7;s8;s10;s11;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;; 1.2464440 0.2629326 0.2174311 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= 20164 LenC2= 3751 LenP2D= 13071. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 139 RedAO= T EigKep= 7.50D-04 NBF= 139 NBsUse= 139 1.00D-06 EigRej= -1.00D+00 NBFU= 139 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= 137 137 137 137 137 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -507.498080045314 -507.420425564810 0.077654480504 -507.643962318340 -0.223536753530 -507.625066724961 0.018895593380 -507.701540531025 -0.076473806065 -507.734656943791 -0.033116412766 -507.735469722650 -0.000812778859 -507.735626368762 -0.000156646112 -507.735639080229 -0.000012711466 -507.735640410272 -0.000001330043 -507.735640593323 -0.000000183051 -507.735640604325 -0.000000011002 -507.735640606277 -0.000000001953 -507.735640606627 -0.000000000349 -507.735640606641 -0.000000000015 -507.735640606651 -0.000000000010 -507.735640607 16 4.964072243964e+02 -2.401011386947e+03 7.853933743262e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=48791696. IVT= 78451 IEndB= 78451 NGot= 939524096 MDV= 892104331 LenX= 892104331 LenY= 892084569 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= 9730 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 939523743 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=48719680. 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= 9730 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 64 vectors produced by pass 0 Test12= 6.25D-15 1.52D-09 XBig12= 3.18D+02 1.21D+01. AX will form 64 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 6.25D-15 1.52D-09 XBig12= 8.67D+01 2.15D+00. 63 vectors produced by pass 2 Test12= 6.25D-15 1.52D-09 XBig12= 5.38D-01 1.12D-01. 63 vectors produced by pass 3 Test12= 6.25D-15 1.52D-09 XBig12= 2.18D-04 1.90D-03. 44 vectors produced by pass 4 Test12= 6.25D-15 1.52D-09 XBig12= 4.37D-08 2.47D-05. 8 vectors produced by pass 5 Test12= 6.25D-15 1.52D-09 XBig12= 4.43D-12 2.16D-07. 2 vectors produced by pass 6 Test12= 6.25D-15 1.52D-09 XBig12= 8.95D-16 3.66D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 307 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 119.89 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 170.416 2.927 139.033 0.004 0.011 50.216 290.489 19.477 278.439 -0.004 0.024 73.259 (Enter /mnt/data/applications/G09/g09/l716.exe) PT728.900S Thu Feb 1 05:48:02 2018 -18.76178 -14.04833 -14.01662 -10.03326 -9.96272 -9.95643 -9.95566 -9.91037 -9.90794 -9.90296 -9.90247 -0.97517 -0.86625 -0.85562 -0.78454 -0.73832 -0.69625 -0.67023 -0.64299 -0.57111 -0.55477 -0.54059 -0.51716 -0.48398 -0.45451 -0.44117 -0.43766 -0.42201 -0.39348 -0.38800 -0.37146 -0.36241 -0.36116 -0.33874 -0.32670 -0.30656 -0.28596 -0.25724 -0.25122 -0.24701 -0.23466 -0.21422 -0.17397 -0.04796 -0.04029 -0.03803 -0.02224 0.02615 0.04423 0.05585 0.05771 0.07354 0.08142 0.09845 0.10429 0.10548 0.13437 0.14457 0.14909 0.16449 0.17795 0.17932 0.18882 0.21341 0.23131 0.23614 0.25367 0.26266 0.27807 0.28747 0.29944 0.31202 0.31240 0.32682 0.34270 0.35467 0.35867 0.36787 0.36855 0.38603 0.39222 0.39767 0.40199 0.41991 0.44374 0.44404 0.44548 0.45736 0.45897 0.47176 0.47528 0.47954 0.49616 0.52279 0.54171 0.55789 0.60730 0.61316 0.62040 0.63881 0.65609 0.71382 0.73852 0.76892 0.77702 0.80206 0.83691 0.87279 0.88496 0.89765 0.92544 0.93909 0.95862 0.98163 1.00137 1.04499 1.05825 1.08934 1.11905 1.15023 1.21494 1.27105 1.28573 1.34111 1.45146 1.50437 1.63253 7.56672 22.27890 22.40456 22.53624 22.55608 22.57499 22.64462 22.68850 22.77319 31.42053 31.53790 41.51494 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 Br O N N C C C C C C C C H H H H H H H H H -0.027398 -0.267438 -0.429512 -0.602180 0.475106 -0.462909 -0.291006 -0.429329 -0.182984 -0.179559 -0.267362 0.208361 0.342303 0.241498 0.241448 0.251278 0.228302 0.227507 0.249462 0.347417 0.326997 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 Br O N N C C C C C C C C -0.027398 -0.267438 -0.087209 0.072234 0.475106 0.020037 -0.039728 -0.201028 -0.182984 0.047947 -0.017900 0.208361 0.00000 1.33652309e+00 -1.14634507e+00 -8.01047183e-04 1.70416367e+02 2.92720647e+00 1.39033421e+02 3.98091858e-03 1.07422590e-02 5.02162810e+01 -9.8259 -3.7355 -0.0007 -0.0005 -0.0004 2.9005 43.4570 45.0654 69.8308 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 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