Gaussian 09 GINC-KIMIK2022 CBGUSER 000231310 EM64L-G09RevD.01 3-Jan-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 169.96689999999995 0 1 AuxInfo=1/0/N:7,8,6,5,1,4,2,3/E:(1,2)(7,8)/CRV:1.3,2.3,3.3,4.3,7.2,8.2/rA:12BrN2N2NC3C3C3C3HHHH/rB:;;;s2s3s4;s1;s2s6;s3s6;s7;s8;s4;s4;/rC:;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14575.inp" -scrdir="/scratch/" chk=000231310.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 000231310 1 2 3 4 5 6 7 8 9 10 11 12 79 14 14 14 12 12 12 12 1 1 1 1 78.9183361 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 3 2 2 2 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 1 2 2 3 3 4 4 4 6 6 7 8 6 5 7 5 8 5 11 12 7 8 9 10 1.8815 1.3941 1.3501 1.3942 1.3501 1.3731 1.0074 1.0074 1.4079 1.408 1.1006 1.1006 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 5 11 2 2 3 1 1 7 2 2 6 3 3 6 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 7 8 11 12 12 3 4 4 7 8 8 6 9 9 6 10 10 116.6386 116.6383 120.4196 120.4197 119.1532 124.6329 117.6848 117.6823 120.7554 120.7535 118.4911 121.7995 116.3722 121.8283 121.7996 116.3745 121.8259 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 5 5 8 8 5 5 11 11 12 12 1 1 8 8 1 1 7 7 2 2 2 2 3 3 3 3 4 4 4 4 6 6 6 6 6 6 6 6 5 5 7 7 5 5 8 8 5 5 5 5 7 7 7 7 8 8 8 8 3 4 6 9 2 4 6 10 2 3 2 3 2 9 2 9 3 10 3 10 -0.1024 179.7997 0.0378 -179.9728 0.1024 -179.7997 -0.0378 179.9729 179.5446 -0.5463 0.5464 -179.5445 179.9881 -0.0006 0.0191 -179.9697 -179.9881 0.0006 -0.0191 179.9697 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 59 100 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 12 12 12 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= 1540 NPrTT= 7791 LenC2= 1523 LenP2D= 5883. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 89 RedAO= T EigKep= 2.52D-03 NBF= 89 NBsUse= 89 1.00D-06 EigRej= -1.00D+00 NBFU= 89 Using GEDIIS/GDIIS optimizer. local minimum Step number 3 out of a maximum of 59 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01811 0.01919 0.01984 0.02041 0.02048 0.02058 0.02062 0.02136 0.02158 0.14201 0.16000 0.16000 0.16003 0.19159 0.23166 0.23390 0.25000 0.25000 0.25273 0.33618 0.33621 0.41370 0.43447 0.45204 0.46125 0.46348 0.46406 0.49842 0.52380 0.54517 RFO step: Lambda=-6.40164789D-06 EMin= 1.81055685D-02 1 2 3 0.00115778 0.00000200 0.00000000 0.00000270 0.00000124 0.00000124 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 3.68774 2.60860 2.56741 2.60862 2.56739 2.58911 1.92140 1.92140 2.67324 2.67325 2.06998 2.06998 2.03052 2.03051 2.08375 2.08375 2.11567 2.19597 2.04362 2.04360 2.11375 2.11374 2.05570 2.12684 2.03666 2.11969 2.12684 2.03667 2.11968 -0.00042 3.14000 0.00003 3.14140 0.00042 -3.14000 -0.00003 -3.14140 3.13894 -0.00373 0.00373 -3.13894 -3.14151 0.00031 0.00031 -3.14105 3.14151 -0.00031 -0.00031 3.14105 0.00014 -0.00024 0.00030 -0.00024 0.00030 0.00075 -0.00023 -0.00023 -0.00049 -0.00050 -0.00016 -0.00016 -0.00002 -0.00002 -0.00026 -0.00026 0.00052 0.00013 -0.00007 -0.00007 -0.00030 -0.00030 0.00060 -0.00035 0.00015 0.00020 -0.00035 0.00015 0.00020 -0.00001 0.00003 0.00000 0.00001 0.00001 -0.00003 0.00000 -0.00001 0.00001 0.00005 -0.00005 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00178 0.00002 0.00030 0.00002 0.00031 0.00130 -0.00011 -0.00011 -0.00038 -0.00038 -0.00010 -0.00010 0.00044 0.00045 -0.00077 -0.00077 0.00155 0.00024 -0.00012 -0.00012 -0.00139 -0.00138 0.00277 -0.00195 0.00099 0.00095 -0.00195 0.00099 0.00096 0.00015 -0.00008 -0.00002 -0.00005 -0.00015 0.00008 0.00002 0.00005 0.00068 0.00047 -0.00047 -0.00068 -0.00003 0.00000 -0.00009 -0.00006 0.00003 0.00000 0.00009 0.00006 0.00315 -0.00081 0.00050 -0.00082 0.00051 0.00065 -0.00041 -0.00041 -0.00099 -0.00099 -0.00055 -0.00055 -0.00040 -0.00040 -0.00142 -0.00143 0.00286 0.00066 -0.00033 -0.00032 -0.00024 -0.00023 0.00047 -0.00017 -0.00009 0.00026 -0.00017 -0.00010 0.00027 -0.00060 0.00234 0.00015 0.00049 0.00060 -0.00234 -0.00015 -0.00049 -0.00012 0.00256 -0.00256 0.00012 0.00022 -0.00014 0.00023 -0.00012 -0.00022 0.00014 -0.00023 0.00012 0.00137 -0.00079 0.00080 -0.00081 0.00081 0.00195 -0.00052 -0.00052 -0.00136 -0.00137 -0.00064 -0.00064 0.00005 0.00005 -0.00220 -0.00220 0.00441 0.00089 -0.00045 -0.00044 -0.00163 -0.00162 0.00325 -0.00211 0.00090 0.00121 -0.00212 0.00089 0.00122 -0.00045 0.00226 0.00013 0.00044 0.00045 -0.00226 -0.00013 -0.00044 0.00056 0.00302 -0.00302 -0.00056 0.00019 -0.00014 0.00015 -0.00018 -0.00019 0.00014 -0.00015 0.00018 3.68911 2.60781 2.56821 2.60782 2.56821 2.59106 1.92088 1.92088 2.67188 2.67188 2.06933 2.06933 2.03056 2.03056 2.08155 2.08155 2.12008 2.19685 2.04317 2.04316 2.11213 2.11212 2.05894 2.12472 2.03756 2.12090 2.12473 2.03756 2.12090 -0.00087 -3.14093 0.00016 -3.14134 0.00087 3.14093 -0.00016 3.14134 3.13950 -0.00070 0.00070 -3.13950 -3.14132 0.00018 0.00046 -3.14123 3.14132 -0.00018 -0.00046 3.14123 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000748 0.000242 0.004094 0.001158 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.781579e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 1 2 2 3 3 4 4 4 6 6 7 8 6 5 7 5 8 5 11 12 7 8 9 10 1.9515 1.3804 1.3586 1.3804 1.3586 1.3701 1.0168 1.0168 1.4146 1.4146 1.0954 1.0954 -DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = 0.0007|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0005|-DE/DX = -0.0005|-DE/DX = -0.0002|-DE/DX = -0.0002 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 5 5 5 5 11 2 2 3 1 1 7 2 2 6 3 3 6 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 7 8 11 12 12 3 4 4 7 8 8 6 9 9 6 10 10 116.3401 116.3398 119.3899 119.3902 121.2189 125.8195 117.0907 117.0897 121.109 121.1083 117.7827 121.8588 116.6919 121.4493 121.859 116.6925 121.4485 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = 0.0005|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = 0.0006|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0002 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 7 7 5 5 8 8 5 5 11 11 12 12 1 1 8 8 1 1 7 2 2 2 2 3 3 3 3 4 4 4 4 6 6 6 6 6 6 6 5 5 7 7 5 5 8 8 5 5 5 5 7 7 7 7 8 8 8 3 4 6 9 2 4 6 10 2 3 2 3 2 9 2 9 3 10 3 -0.0241 -180.0915 0.0017 -180.0109 0.0241 180.0915 -0.0017 180.0109 179.848 -0.2134 0.2135 -179.848 -179.9952 0.018 0.0179 -179.9689 179.9952 -0.018 -0.0179 -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 0 169.96689999999995 AuxInfo=1/0/N:7,8,6,5,1,4,2,3/E:(1,2)(7,8)/CRV:1.3,2.3,3.3,4.3,7.2,8.2/rA:12BrN2N2NC3C3C3C3HHHH/rB:;;;s2s3s4;s1;s2s6;s3s6;s7;s8;s4;s4;/rC:;;;;;;;;;;;; 0.000000 4.139740 0.000000 4.139718 2.469143 0.000000 5.972148 2.368080 2.368078 0.000000 4.599065 1.394149 1.394183 1.373087 0.000000 1.881527 2.410049 2.410053 4.090622 2.717538 0.000000 2.869106 1.350093 2.792453 3.581250 2.335432 1.407938 0.000000 2.869103 2.792449 1.350066 3.581227 2.335435 1.407968 2.419895 0.000000 3.028276 2.086643 3.892763 4.451644 3.324797 2.197258 1.100577 3.434450 0.000000 3.028214 3.892761 2.086646 4.451645 3.324823 2.197261 3.434431 1.100578 4.373789 0.000000 6.540190 3.290782 2.557197 1.007427 2.073903 4.682016 4.402401 3.895706 5.346712 4.581283 0.000000 6.540223 2.557226 3.290788 1.007424 2.073901 4.682036 3.895760 4.402395 4.581310 5.346723 1.737420 0.000000 5.6795258 0.6533811 0.5859705 -9.96495 -9.96328 -0.93262 -0.84848 -0.83081 -0.78925 -0.69332 -0.61728 -0.59568 -0.51504 -0.51251 -0.45479 -0.43521 -0.40517 -0.38877 -0.38605 -0.33078 -0.29649 -0.26996 -0.26960 -0.26895 -0.20822 -0.20552 -0.08393 -0.05488 -0.03571 0.04010 0.04165 0.05827 0.06392 0.07251 0.10274 0.11950 0.13773 0.15840 0.18751 0.21932 0.24504 0.24724 0.25962 0.27808 0.28578 0.31630 0.32096 0.34514 0.35885 0.38907 0.39141 0.39842 0.41009 0.42017 0.45166 0.45426 0.48041 0.50095 0.50599 0.54455 0.55192 0.60668 0.61764 0.65115 0.67439 0.70625 0.75979 0.77412 0.83067 0.85943 0.91900 0.92743 0.97361 1.08580 1.15481 1.18189 1.32348 1.39081 1.43439 7.65551 22.31437 22.40249 22.54229 22.64269 31.42876 31.50043 31.50426 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 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 -14.03064 -14.01696 -14.01695 -10.02149 -9.96496 -9.96495 -9.96328 -0.93262 -0.84848 -0.83081 -0.78925 -0.69332 -0.61728 -0.59568 -0.51504 -0.51251 -0.45479 -0.43521 -0.40517 -0.38877 -0.38605 -0.33078 -0.29649 -0.26996 -0.26960 -0.26895 -0.20822 -0.20552 -0.08393 -0.05488 -0.03571 0.04010 0.04165 0.05827 0.06392 0.07251 0.10274 0.11950 0.13773 0.15840 0.18751 0.21932 0.24504 0.24724 0.25962 0.27808 0.28578 0.31630 0.32096 0.34514 0.35885 0.38907 0.39141 0.39842 0.41009 0.42017 0.45166 0.45426 0.48041 0.50095 0.50599 0.54455 0.55192 0.60668 0.61764 0.65115 0.67439 0.70625 0.75979 0.77412 0.83067 0.85943 0.91900 0.92743 0.97361 1.08580 1.15481 1.18189 1.32348 1.39081 1.43439 7.65551 22.31437 22.40249 22.54229 22.64269 31.42876 31.50043 31.50426 -0.00014 -0.00002 -0.00003 -0.00014 -0.00032 -0.00002 0.00007 0.02161 -0.07970 0.00001 0.46467 0.32699 -0.00001 -0.16140 0.00000 0.01263 0.00001 0.14944 0.00121 -0.10461 0.00006 -0.00005 0.00000 -0.00181 0.00000 0.00012 0.00000 0.00001 0.00000 0.00023 -0.21337 0.00000 0.00003 -0.04292 0.00041 -0.00011 -0.00001 0.01255 0.06244 0.00000 0.00000 -0.06525 -0.00005 0.10631 0.00253 0.12795 0.00000 0.00000 0.10216 -0.00081 -0.00002 0.12182 0.00028 0.05269 0.00060 -0.03322 0.00005 0.00000 -0.02750 0.00388 -0.07412 0.00000 0.00002 0.00000 0.05823 0.00000 -0.00027 0.15089 0.00002 -0.04023 0.04128 0.00000 -0.04338 0.01586 0.00000 0.00000 0.04485 -0.00001 -0.02433 0.00000 0.04690 -2.32179 0.02839 0.00831 0.00000 -0.03603 0.01689 0.00000 -0.00648 0.00093 -0.00023 -0.00046 -0.00137 0.00143 0.00009 0.00031 0.00878 -0.04150 0.00000 0.27396 0.27135 -0.00001 -0.16000 0.00000 0.00297 0.00001 0.13677 0.00121 -0.13870 0.00008 0.00010 0.00000 -0.05767 -0.00011 0.00316 0.00000 0.00008 0.00000 0.00049 -0.61489 0.00000 0.00003 -0.32230 0.04225 0.00045 -0.00004 0.42068 0.03793 -0.00003 -0.00002 -0.05637 -0.00023 0.52680 0.01471 1.32516 0.00013 0.00000 0.36589 -0.00271 -0.00004 1.31376 0.00285 0.23702 0.00534 -0.42264 0.00125 0.00001 0.64144 0.03174 -0.62125 -0.00001 0.00034 -0.00001 1.03985 0.00006 -0.00295 1.89481 0.00024 -0.65540 1.04107 -0.00004 -0.48720 0.15056 0.00003 -0.00003 0.55963 -0.00015 0.41280 -0.00001 0.74916 5.22187 -0.06538 0.06359 0.00000 0.10005 -0.03665 0.00002 0.08681 0.00012 -0.00001 -0.00001 -0.00013 -0.00004 0.00000 0.00036 0.01101 -0.03063 0.00000 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0.50239 0.24280 -0.43601 0.16438 -0.94977 -0.02256 0.50097 -0.07575 -0.00039 -0.04484 -0.00019 -0.27524 0.12883 -0.09211 -0.35355 -0.00370 0.15891 -0.00184 0.12924 -0.38887 -0.00206 -0.13027 -0.01666 0.33656 0.36362 0.10781 0.11584 -0.00305 -0.11838 1.96246 -0.11590 0.39846 1.47118 0.14631 -1.65764 0.62667 0.28117 0.16254 0.11264 0.74423 0.10075 -0.40001 -0.22423 -0.03504 0.02770 0.00481 0.02189 -0.02249 -0.01152 -0.00966 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 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 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S 1.21280 0.79765 0.93466 1.37922 1.36362 0.15651 0.52577 0.54382 0.00702 0.02584 0.01865 1.15976 0.83036 0.89003 0.72615 0.98124 1.07081 0.87370 0.02346 0.20184 0.30161 1.15976 0.83036 0.89003 0.72615 0.98124 1.07082 0.87369 0.02344 0.20187 0.30160 1.15904 0.83138 0.82330 0.71682 0.95602 1.01173 1.19715 0.17544 0.17927 0.52732 1.17447 0.81444 0.78463 0.24665 0.86111 0.86934 0.78402 0.00426 0.24011 0.19250 1.17437 0.81414 0.74755 0.57572 0.79301 0.94366 0.86290 -0.06981 -0.01215 0.30151 1.17444 0.81412 0.77306 0.46818 0.87708 0.96247 0.74078 0.06025 0.15172 0.18816 1.17444 0.81412 0.77306 0.46818 0.87709 0.96246 0.74077 0.06025 0.15172 0.18816 0.51035 0.23346 0.51035 0.23346 0.49185 0.17238 0.49185 0.17238 2.0161 -0.0001 0.0209 2.0162 -45.0845 -56.3529 -57.8937 -0.0005 0.0722 0.0000 8.0259 -3.2426 -4.7833 -0.0005 0.0722 0.0000 136.8464 0.0125 0.0881 19.7175 0.0005 0.2668 27.5395 0.0040 0.0249 0.0000 -1239.0706 -297.0283 -66.4714 -0.0008 0.8653 0.0073 -0.0001 0.1399 -0.0001 -281.3580 -275.2723 -64.3641 0.0000 0.0449 0.0029 0 0 0 0 0 0 0 0 0 0 0 0 169.96689999999995 AuxInfo=1/0/N:7,8,6,5,1,4,2,3/E:(1,2)(7,8)/CRV:1.3,2.3,3.3,4.3,7.2,8.2/rA:12BrN2N2NC3C3C3C3HHHH/rB:;;;s2s3s4;s1;s2s6;s3s6;s7;s8;s4;s4;/rC:;;;;;;;;;;;; 0.000000 4.223603 0.000000 4.223594 2.457945 0.000000 6.039572 2.346338 2.346335 0.000000 4.669475 1.380411 1.380423 1.370098 0.000000 1.951468 2.424016 2.424018 4.088104 2.718007 0.000000 2.943123 1.358614 2.792825 3.569026 2.327152 1.414616 0.000000 2.943119 2.792821 1.358605 3.569016 2.327151 1.414625 2.422365 0.000000 3.083595 2.093485 3.887878 4.436463 3.313093 2.194980 1.095384 3.431825 0.000000 3.083570 3.887874 2.093485 4.436459 3.313100 2.194980 3.431819 1.095385 4.366615 0.000000 6.598285 3.272800 2.521152 1.016760 2.068395 4.671841 4.389538 3.869885 5.332775 4.549909 0.000000 6.598304 2.521171 3.272803 1.016760 2.068398 4.671854 3.869913 4.389539 4.549930 5.332780 1.771795 0.000000 5.6978093 0.6332177 0.5698845 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= 89 89 89 89 89 MxSgAt= 12 MxSgA2= 12. 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 12 12 12 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 12 12 12 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= 1540 NPrTT= 7791 LenC2= 1523 LenP2D= 5879. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 89 RedAO= T EigKep= 2.53D-03 NBF= 89 NBsUse= 89 1.00D-06 EigRej= -1.00D+00 NBFU= 89 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= 89 89 89 89 89 MxSgAt= 12 MxSgA2= 12. 1 Closed 1 1 1 -331.940703611137 -331.960703746016 -0.020000134879 -332.035845495198 -0.075141749182 -332.035109447595 0.000736047603 -332.038930496429 -0.003821048834 -332.039338989138 -0.000408492709 -332.039348926309 -0.000009937171 -332.039351908890 -0.000002982581 -332.039351945395 -0.000000036505 -332.039351952957 -0.000000007562 -332.039351954455 -0.000000001498 -332.039351954470 -0.000000000014 -332.039351954481 -0.000000000011 -332.039351954 13 3.218070026797e+02 -1.402168706661e+03 4.314912831979e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=8976498. IVT= 43405 IEndB= 43405 NGot= 939524096 MDV= 931458677 LenX= 931458677 LenY= 931450315 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= 4005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 7.93185191e-01 -4.51339520e-05 8.22685156e-03 1 2 3 4 5 6 7 8 9 10 11 12 35 7 7 7 6 6 6 6 1 1 1 1 -0.027680337 0.000001302 -0.000016374 0.017064091 -0.007500727 -0.000065991 0.017081217 0.007508083 -0.000065999 -0.007749339 -0.000000761 0.000263953 -0.012002400 -0.000011982 -0.000089316 0.012376644 -0.000012131 -0.000018460 -0.001167301 0.004457773 0.000045391 -0.001189015 -0.004442626 0.000045420 0.000627358 -0.003295046 0.000015500 0.000630450 0.003293574 0.000015477 0.001002843 -0.009286844 -0.000064807 0.001005789 0.009289384 -0.000064794 0.027680337 0.007561989 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -332.042104959796 -332.042125176909 -0.000020217113 -332.042117295224 0.000007881685 -332.042128855493 -0.000011560268 -332.042129181772 -0.000000326279 -332.042129195658 -0.000000013886 -332.042129198786 -0.000000003129 -332.042129198920 -0.000000000133 -332.042129198949 -0.000000000029 -332.042129198945 0.000000000004 -332.042129199 10 3.217260931091e+02 -1.400212164480e+03 4.305502975128e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=8976498. IVT= 43405 IEndB= 43405 NGot= 939524096 MDV= 931458677 LenX= 931458677 LenY= 931450315 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= 4005 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 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 -14.030573 -14.019024 -14.019022 -10.020419 -9.969523 -9.968062 -9.968016 -0.937015 -0.846525 -0.832740 -0.776687 -0.696311 -0.620826 -0.594535 -0.514781 -0.511348 -0.454308 -0.432527 -0.407408 -0.386587 -0.385849 -0.327275 -0.297054 -0.273575 -0.268502 -0.267400 -0.211674 -0.208236 -0.087623 -0.056017 -0.054743 0.040915 0.042898 0.054631 0.061204 0.070040 0.101835 0.121362 0.139075 0.155069 0.186100 0.220657 0.243989 0.245777 0.257535 0.276883 0.286913 0.316123 0.318343 0.343388 0.366162 0.383518 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0.69996 1.19107 0.25895 0.02157 -1.07495 -1.28422 -2.29155 -3.00951 -1.84721 1.75848 -0.88242 -0.72027 -0.12063 -0.11803 -0.10570 -0.04319 -0.04837 -0.10060 -0.04804 0.00022 0.00007 -0.00006 0.00004 -0.00011 0.00001 -0.00019 0.03531 0.10222 -0.00845 0.03603 -0.06088 -0.04091 -0.08787 -0.15256 0.09806 -0.17767 -0.05625 -0.00017 0.05471 -0.02064 -0.00004 0.00006 0.02081 -0.00380 0.00004 0.00613 0.00025 0.00009 -0.00959 -0.00036 -0.01242 -0.00024 0.01861 -0.12360 -0.00007 0.11924 0.00533 -0.04860 0.01941 0.03923 -0.06710 -0.00356 -0.06217 -0.00070 0.06240 0.12109 0.00000 -0.01155 -0.00011 -0.08326 0.04356 0.00458 -0.12848 -0.00068 0.00334 -0.00010 -0.02823 -0.19027 0.00172 -0.09013 -0.04623 0.00651 -0.07808 0.08032 0.01084 0.00031 -0.19353 0.11258 0.14271 0.16302 0.40418 -0.68110 0.35015 0.23603 0.93200 0.13757 0.10341 -0.50566 0.16720 0.37653 0.05837 0.00909 -0.00439 0.00077 -0.00346 -0.00735 -0.00587 0.01077 0.00023 -0.00045 0.00029 -0.00031 0.00046 0.00025 0.00099 0.00038 0.01027 -0.02223 0.00334 -0.01090 -0.01784 -0.02476 -0.06232 0.05123 -0.11210 -0.04371 -0.00007 0.05168 -0.02430 0.00009 0.00023 0.04961 -0.00437 -0.00028 -0.01197 0.00006 0.00069 -0.04842 -0.00095 -0.12170 -0.00130 0.10086 -1.00340 -0.00136 1.65744 0.18602 -0.62903 -0.48231 -0.19032 -0.50667 -0.17055 -0.81638 -0.00723 0.50071 0.12682 0.00025 -0.06893 0.00012 0.21141 0.15411 0.12019 -0.32357 -0.00196 0.10805 -0.00046 -0.11979 -0.35739 -0.00025 -0.11243 0.30907 -0.03752 -0.35542 0.07987 -0.13361 -0.00120 -0.08790 -1.96827 -0.11962 0.37746 -1.42416 1.37909 -0.94372 -0.65752 0.36944 0.15577 -0.11635 0.74115 -0.12958 -0.40566 -0.21064 -0.03536 0.02742 -0.00717 0.02181 -0.02054 0.01614 -0.01053 0.00022 -0.00009 -0.00003 0.00004 -0.00011 -0.00001 -0.00019 0.03531 0.10222 0.00845 0.03603 -0.06088 0.04091 -0.08787 0.15256 0.09806 0.17767 -0.05626 -0.00017 -0.05472 -0.02060 -0.00004 -0.00006 0.02081 0.00380 0.00004 -0.00613 0.00025 -0.00009 -0.00959 -0.00036 0.01242 -0.00024 0.01861 -0.12360 -0.00007 -0.11924 0.00533 -0.04861 -0.01941 -0.03923 -0.06710 0.00358 -0.06217 -0.00070 0.06241 -0.12108 0.00000 -0.01155 -0.00011 0.08327 0.04357 -0.00453 -0.12847 -0.00068 0.00334 -0.00010 0.02822 -0.19027 0.00172 -0.09013 0.04622 -0.00651 0.07810 0.08031 -0.01085 0.00031 -0.19352 -0.11260 0.14267 0.16302 -0.40419 -0.68109 0.35017 -0.23602 -0.93200 0.13752 -0.10344 -0.50566 -0.16718 0.37652 0.05837 0.00909 -0.00439 -0.00077 -0.00346 -0.00735 0.00587 0.01077 0.00023 0.00053 0.00008 -0.00031 0.00046 -0.00024 0.00099 0.00038 0.01027 0.02223 0.00334 -0.01090 0.01784 -0.02476 0.06232 0.05123 0.11210 -0.04371 -0.00007 -0.05170 -0.02427 0.00009 -0.00023 0.04961 0.00437 -0.00028 0.01197 0.00006 -0.00069 -0.04841 -0.00095 0.12169 -0.00130 0.10087 -1.00341 -0.00136 -1.65743 0.18598 -0.62910 0.48229 0.19029 -0.50669 0.17095 -0.81626 -0.00723 0.50070 -0.12678 -0.00025 -0.06897 0.00012 -0.21139 0.15433 -0.12002 -0.32356 -0.00196 0.10805 -0.00046 0.11977 -0.35741 -0.00026 -0.11238 -0.30908 0.03752 0.35544 0.07978 0.13360 -0.00120 -0.08790 1.96830 -0.11916 0.37742 1.42420 1.37906 -0.94375 0.65750 -0.36948 0.15577 0.11635 0.74115 0.12954 -0.40569 -0.21064 -0.03536 0.02742 0.00717 0.02180 -0.02054 -0.01614 -0.01053 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 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 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S 1.21478 0.78887 0.91972 1.37555 1.36388 0.17140 0.53691 0.55360 0.00687 0.02643 0.01992 1.15976 0.83035 0.89073 0.72668 0.97762 1.07236 0.87694 0.02849 0.19642 0.30133 1.15976 0.83035 0.89073 0.72669 0.97761 1.07237 0.87693 0.02847 0.19645 0.30132 1.15906 0.83137 0.82287 0.72323 0.95472 1.00638 1.19646 0.17558 0.18803 0.52667 1.17444 0.81442 0.78636 0.23083 0.86634 0.87738 0.78679 -0.00002 0.23773 0.19066 1.17445 0.81414 0.74714 0.58655 0.76574 0.93632 0.85605 -0.02800 -0.02615 0.29461 1.17446 0.81413 0.77420 0.47589 0.87382 0.96435 0.73577 0.05100 0.15572 0.19165 1.17446 0.81413 0.77420 0.47589 0.87383 0.96434 0.73577 0.05100 0.15572 0.19165 0.51223 0.22917 0.51223 0.22917 0.48714 0.17576 0.48714 0.17576 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 Br N N N C C C C H H H H 0.022067 -0.060679 -0.060682 -0.584352 0.035075 -0.120848 -0.210992 -0.210990 0.258600 0.258599 0.337102 0.337102 0.00000 8.22401015e-01 -3.13261806e-05 3.10811966e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.0903 -0.0001 0.0079 2.0903 -45.8973 -56.1501 -58.0402 -0.0005 0.0251 0.0000 7.4653 -2.7876 -4.6777 -0.0005 0.0251 0.0000 137.8764 0.0119 0.0473 20.9652 0.0008 0.0987 28.6510 0.0039 0.0146 0.0000 -1286.5805 -295.1281 -66.8885 0.0012 0.2290 0.0103 -0.0001 -0.0493 -0.0001 -288.3241 -283.4784 -64.2588 0.0000 -0.0217 0.0038 0 -332.0421292 4.941E-9 5.368E-4 5.5502337,-2.0725064,-3.4777273,-0.0003691,0.0186456,0.0000005 C01 [X(C4H4Br1N3)] 0.822401 -0.0000313 0.0031081 @ -0.000144747 0.000000397 -0.000000755 0.000481235 -0.000357613 0.000015155 0.000486594 0.000361924 0.000015148 0.001685038 0.000000562 0.000140486 -0.001115625 -0.000004962 -0.000124946 0.001579987 -0.000003072 -0.000000987 -0.001106385 0.000166515 0.000021242 -0.001112978 -0.000163509 0.000021250 0.000091645 -0.000127084 -0.000007262 0.000092481 0.000126864 -0.000007264 -0.000468517 -0.000000960 -0.000036031 -0.000468727 0.000000937 -0.000036036 169.96689999999995 AuxInfo=1/0/N:7,8,6,5,1,4,2,3/E:(1,2)(7,8)/CRV:1.3,2.3,3.3,4.3,7.2,8.2/rA:12BrN2N2NC3C3C3C3HHHH/rB:;;;s2s3s4;s1;s2s6;s3s6;s7;s8;s4;s4;/rC:;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000231310 EM64L-G09RevD.01 3-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 30 C1[X(C4H4BrN3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 169.96689999999995 0 1 AuxInfo=1/0/N:7,8,6,5,1,4,2,3/E:(1,2)(7,8)/CRV:1.3,2.3,3.3,4.3,7.2,8.2/rA:12BrN2N2NC3C3C3C3HHHH/rB:;;;s2s3s4;s1;s2s6;s3s6;s7;s8;s4;s4;/rC:;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14850.inp" -scrdir="/scratch/" chk=000231310-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 000231310 1 2 3 4 5 6 7 8 9 10 11 12 79 14 14 14 12 12 12 12 1 1 1 1 78.9183361 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 3 2 2 2 0 0 0 0 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 (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| 0.001685 0.000537 0.004261 0.001426 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -7.442069e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 315.8936319958 89 203 89 28 28 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 12 12 12 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 169.96689999999995 AuxInfo=1/0/N:7,8,6,5,1,4,2,3/E:(1,2)(7,8)/CRV:1.3,2.3,3.3,4.3,7.2,8.2/rA:12BrN2N2NC3C3C3C3HHHH/rB:;;;s2s3s4;s1;s2s6;s3s6;s7;s8;s4;s4;/rC:;;;;;;;;;;;; 0.000000 4.223603 0.000000 4.223594 2.457945 0.000000 6.039573 2.346339 2.346336 0.000000 4.669476 1.380411 1.380424 1.370098 0.000000 1.951469 2.424016 2.424018 4.088104 2.718007 0.000000 2.943123 1.358615 2.792825 3.569027 2.327152 1.414615 0.000000 2.943120 2.792822 1.358605 3.569016 2.327152 1.414625 2.422365 0.000000 3.083595 2.093485 3.887877 4.436463 3.313093 2.194979 1.095384 3.431825 0.000000 3.083571 3.887875 2.093485 4.436460 3.313101 2.194980 3.431819 1.095385 4.366615 0.000000 6.598285 3.272799 2.521152 1.016759 2.068394 4.671840 4.389538 3.869885 5.332775 4.549909 0.000000 6.598304 2.521171 3.272804 1.016760 2.068398 4.671854 3.869913 4.389539 4.549930 5.332780 1.771795 0.000000 C4H4BrN3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 169.96689999999995 AuxInfo=1/0/N:7,8,6,5,1,4,2,3/E:(1,2)(7,8)/CRV:1.3,2.3,3.3,4.3,7.2,8.2/rA:12BrN2N2NC3C3C3C3HHHH/rB:;;;s2s3s4;s1;s2s6;s3s6;s7;s8;s4;s4;/rC:;;;;;;;;;;;; 5.6978089 0.6332176 0.5698844 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= 1540 NPrTT= 7791 LenC2= 1523 LenP2D= 5879. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 89 RedAO= T EigKep= 2.53D-03 NBF= 89 NBsUse= 89 1.00D-06 EigRej= -1.00D+00 NBFU= 89 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= 89 89 89 89 89 MxSgAt= 12 MxSgA2= 12. 1 Closed 1 1 1 -331.948529202227 -331.966589669981 -0.018060467754 -332.038256307998 -0.071666638018 -332.035152209216 0.003104098782 -332.041424373038 -0.006272163822 -332.042098491443 -0.000674118405 -332.042124760451 -0.000026269008 -332.042129109375 -0.000004348924 -332.042129186282 -0.000000076908 -332.042129199273 -0.000000012991 -332.042129201686 -0.000000002413 -332.042129201714 -0.000000000028 -332.042129201713 0.000000000001 -332.042129202 13 3.217260931959e+02 -1.400212137144e+03 4.305502827504e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=8976642. IVT= 43549 IEndB= 43549 NGot= 939524096 MDV= 931458533 LenX= 931458533 LenY= 931450171 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= 4005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 12. Will process 13 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111 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= 939523883 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=8952921. 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= 4005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 39 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 37 vectors produced by pass 0 Test12= 4.38D-15 2.56D-09 XBig12= 3.10D+02 1.32D+01. AX will form 37 AO Fock derivatives at one time. 36 vectors produced by pass 1 Test12= 4.38D-15 2.56D-09 XBig12= 7.20D+01 1.96D+00. 36 vectors produced by pass 2 Test12= 4.38D-15 2.56D-09 XBig12= 1.01D+00 3.42D-01. 36 vectors produced by pass 3 Test12= 4.38D-15 2.56D-09 XBig12= 2.79D-03 1.33D-02. 31 vectors produced by pass 4 Test12= 4.38D-15 2.56D-09 XBig12= 3.14D-07 1.09D-04. 9 vectors produced by pass 5 Test12= 4.38D-15 2.56D-09 XBig12= 5.22D-11 1.48D-06. 1 vectors produced by pass 6 Test12= 4.38D-15 2.56D-09 XBig12= 1.38D-14 2.12D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 186 with 39 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 78.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 138.042 -0.002 66.903 -0.004 0.000 29.638 266.772 0.000 145.934 -0.024 0.000 41.889 (Enter /mnt/data/applications/G09/g09/l716.exe) PT200.300S Wed Jan 3 14:03:10 2018 -14.03057 -14.01902 -14.01902 -10.02042 -9.96952 -9.96806 -9.96802 -0.93701 -0.84653 -0.83274 -0.77669 -0.69631 -0.62083 -0.59454 -0.51478 -0.51135 -0.45431 -0.43253 -0.40741 -0.38659 -0.38585 -0.32728 -0.29705 -0.27358 -0.26850 -0.26740 -0.21167 -0.20824 -0.08762 -0.05602 -0.05474 0.04092 0.04290 0.05463 0.06120 0.07004 0.10183 0.12136 0.13908 0.15507 0.18610 0.22066 0.24399 0.24578 0.25754 0.27688 0.28691 0.31612 0.31834 0.34339 0.36616 0.38352 0.38523 0.39824 0.40762 0.41723 0.45480 0.45748 0.48201 0.50084 0.50582 0.54248 0.54293 0.60721 0.61548 0.64800 0.67262 0.70144 0.75790 0.77416 0.83059 0.84971 0.91721 0.92147 0.96376 1.09937 1.15717 1.18286 1.32523 1.38741 1.43511 7.39652 22.31213 22.40507 22.53391 22.63412 31.42897 31.49875 31.50372 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 Br N N N C C C C H H H H 0.022066 -0.060680 -0.060683 -0.584352 0.035075 -0.120848 -0.210992 -0.210990 0.258600 0.258599 0.337102 0.337102 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 Br N N N C C C C 0.022066 -0.060680 -0.060683 0.089852 0.035075 -0.120848 0.047608 0.047610 0.00000 8.22402710e-01 -9.22865726e-06 3.10770398e-03 1.38042050e+02 -1.75735073e-03 6.69029504e+01 -3.96682131e-03 1.47829262e-04 2.96383459e+01 -13.1326 -6.0812 -0.0007 -0.0005 0.0002 15.3284 90.4017 198.1297 279.8488 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 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 90.3931 198.1294 279.8483 281.4189 392.6855 406.2580 483.9796 525.9211 535.5854 622.6516 624.1188 787.1780 839.2835 919.8153 937.9793 954.3887 994.2651 1092.7443 1260.7252 1283.9784 1348.8815 1356.0495 1474.8688 1487.4325 1548.3285 1616.9324 3144.5909 3148.1620 3557.4454 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0.034060 0.078426 0.100000e+01 0.000000 0.000000 0.894066e+08 7.951369 18.308705 0.605264e+06 5.781945 13.313420 000231310 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.0903 0.0000 0.0079 2.0904 -41.6384 -56.1501 -58.0402 -0.0001 0.0338 0.0000 10.3045 -4.2072 -6.0973 -0.0001 0.0338 0.0000 4.1166 -0.0001 -0.0120 -36.2354 -0.0004 0.1438 -30.4750 -0.0001 -0.0045 0.0000 -1001.7017 -295.1281 -66.8885 -0.0003 0.6185 -0.0004 -0.0001 -0.0324 -0.0001 -303.8800 -285.3365 -64.2588 0.0000 -0.0192 0.0000 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -332.0421292 8.627E-9 5.367E-4 0.0818018 0.0888118 C01 [X(C4H4Br1N3)] 0.8224027 -0.000032 0.0031077 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