Gaussian 09 GINC-KIMIK2065 CBGUSER 000211391 EM64L-G09RevD.01 19-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 274.09609999999986 0 1 AuxInfo=1/0/N:14,12,11,9,10,6,13,8,7,15,1,4,5,3,2/E:(12,13)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,14.2/rA:25BrSN2NNC3C3C3C3CC3C3C3C3C3HHHHHHHHHH/rB:;;;;;s2s6;s2;s6s8;s3s8;s6;s7;s1s11;s12s13;s3s4s5;s9;s10;s10;s11;s12;s14;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3677.inp" -scrdir="/scratch/" chk=000211391.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 000211391 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 79 32 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 78.9183361 31.9720718 14.0030740 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 2 2 3 3 4 4 4 5 5 5 6 6 6 7 8 8 9 10 10 11 11 12 12 13 14 13 7 8 10 15 15 22 23 15 24 25 7 9 11 12 9 10 16 17 18 13 19 14 20 14 21 1.9167 1.7486 1.7646 1.4716 1.3051 1.4376 1.0224 1.0168 1.4321 1.0152 1.0128 1.4173 1.4541 1.4056 1.3942 1.354 1.4867 1.08 1.1203 1.1171 1.3897 1.0889 1.3943 1.089 1.4064 1.0903 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 7 10 15 15 22 15 15 24 7 7 9 2 2 6 2 2 9 6 6 8 3 3 3 8 8 17 6 6 13 7 7 14 1 1 11 12 12 13 3 3 4 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 8 15 22 23 23 24 25 25 9 11 11 6 12 12 9 10 10 8 16 16 8 17 18 17 18 18 13 19 19 14 20 20 11 14 14 13 21 21 4 5 5 91.8422 123.2456 112.7155 113.8631 109.6804 116.0228 115.3127 110.5611 112.5766 119.5123 127.9112 110.3798 127.6673 121.9529 112.3927 117.3046 130.3027 112.8087 121.2516 125.9397 106.2478 110.9045 113.195 109.8858 109.8581 106.7629 117.7828 120.3539 121.8634 118.3703 121.0328 120.5969 118.8416 118.3813 122.7772 119.6046 120.0765 120.3189 118.2279 128.0775 113.6761 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 8 8 7 7 15 15 15 10 10 22 22 23 23 24 24 25 25 9 9 11 11 7 7 11 11 7 7 9 9 2 2 6 6 2 2 10 10 2 2 2 9 9 9 6 6 19 19 7 7 20 20 1 1 11 11 2 2 2 2 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 7 7 8 8 10 10 10 15 15 15 15 15 15 15 15 15 15 7 7 7 7 9 9 9 9 11 11 11 11 12 12 12 12 9 9 9 9 10 10 10 10 10 10 13 13 13 13 14 14 14 14 14 14 14 14 6 12 9 10 8 17 18 4 5 3 5 3 5 3 4 3 4 2 12 2 12 8 16 8 16 13 19 13 19 14 20 14 20 6 16 6 16 3 17 18 3 17 18 1 14 1 14 13 21 13 21 12 21 12 21 0.0764 -179.9515 -0.0763 179.9813 -169.917 70.7047 -49.2655 172.7829 -8.8917 1.494 -177.0667 127.2551 -51.3056 161.4855 -20.1255 29.937 -151.674 -0.0609 179.9651 179.964 -0.01 0.0045 179.9688 179.9771 -0.0587 0.0128 -179.9753 -179.958 0.0538 -179.969 0.0315 0.0002 -179.9993 0.0542 -179.908 179.9872 0.0249 -0.7348 119.3073 -123.5165 179.335 -60.6229 56.5533 179.9902 -0.0067 -0.0218 179.9813 0.0062 -179.9986 -179.9943 0.0009 -179.9999 0.0049 -0.003 -179.9982 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 132 150 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 25 25 25 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= 6441 NPrTT= 31955 LenC2= 5754 LenP2D= 18825. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 179 RedAO= T EigKep= 6.20D-04 NBF= 179 NBsUse= 179 1.00D-06 EigRej= -1.00D+00 NBFU= 179 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00074 0.00601 0.00858 0.01110 0.01239 0.01483 0.01728 0.01799 0.01861 0.02058 0.02071 0.02090 0.02108 0.02123 0.02136 0.02159 0.02165 0.02693 0.03261 0.04067 0.06434 0.07807 0.11450 0.13769 0.15111 0.15868 0.16000 0.16001 0.16016 0.16049 0.16131 0.16710 0.17691 0.22469 0.23023 0.23390 0.23727 0.24570 0.24834 0.24993 0.25005 0.25500 0.26288 0.27862 0.28658 0.29227 0.31589 0.32086 0.34782 0.34921 0.34942 0.35425 0.36030 0.37072 0.37554 0.38768 0.40911 0.41950 0.42502 0.43674 0.44667 0.44887 0.45110 0.45515 0.46270 0.46702 0.49268 0.53407 0.68519 RFO step: Lambda=-2.21667802D-07. 1 2 3 0.00138971 0.00000176 0.00000000 0.00000137 0.00000063 0.00000063 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 3.72440 3.42983 3.43872 2.78032 2.48216 2.64516 1.92513 1.92481 2.65015 1.92244 1.91883 2.70806 2.74047 2.68799 2.66270 2.60668 2.85657 2.06670 2.10960 2.11115 2.64992 2.06721 2.66834 2.06879 2.68008 2.06595 1.55837 2.08734 2.00739 2.09204 2.05727 2.10538 2.09354 2.06215 1.95984 2.08030 2.24305 1.94917 2.21218 2.12183 1.96894 2.05731 2.25665 1.98845 2.14880 2.14593 1.91396 1.94305 1.97138 1.88176 1.89229 1.85822 2.06551 2.10386 2.11381 2.07704 2.11728 2.08886 2.07539 2.06655 2.14124 2.08045 2.10163 2.10111 2.08334 2.21169 1.98797 -0.00294 -3.14000 0.00291 -3.11532 -2.92697 1.27525 -0.81434 2.99100 -0.12807 -0.06349 3.05836 2.54819 -0.61315 2.74267 -0.37745 -0.17039 2.99267 0.00236 3.13970 -3.13804 -0.00070 -0.00015 -3.14096 3.14012 -0.00069 -0.00068 3.14129 -3.14087 0.00110 3.13851 -0.00396 0.00185 -3.14062 -0.00215 3.13866 3.11275 -0.02962 -0.13916 1.97910 -2.29888 3.03026 -1.13467 0.87054 -3.14065 0.00093 0.00056 -3.14105 -0.00160 3.13979 3.14086 -0.00094 -3.14138 0.00042 0.00022 -3.14116 0.00000 -0.00001 -0.00004 0.00011 -0.00008 -0.00003 -0.00006 0.00001 0.00011 0.00002 0.00006 -0.00001 0.00002 0.00002 -0.00001 -0.00002 -0.00004 -0.00001 0.00003 -0.00006 0.00004 -0.00001 0.00004 -0.00001 0.00000 0.00000 0.00000 -0.00003 0.00006 -0.00006 0.00002 0.00001 -0.00004 0.00002 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00002 -0.00004 0.00002 -0.00001 -0.00005 0.00006 0.00002 0.00002 -0.00007 -0.00003 0.00006 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00002 -0.00002 0.00001 -0.00001 -0.00001 0.00012 -0.00002 -0.00010 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00002 0.00002 0.00000 -0.00001 -0.00002 -0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00024 -0.00003 0.00023 -0.00010 -0.00004 -0.00013 -0.00004 0.00042 0.00004 0.00013 -0.00009 -0.00002 0.00005 -0.00011 -0.00009 -0.00007 -0.00004 0.00011 -0.00019 0.00006 -0.00003 0.00011 -0.00004 -0.00005 -0.00001 -0.00004 -0.00029 0.00080 -0.00047 0.00037 -0.00013 -0.00028 -0.00001 0.00006 -0.00007 0.00001 -0.00006 -0.00012 0.00018 0.00006 -0.00032 0.00026 -0.00001 -0.00017 0.00018 0.00002 0.00026 -0.00054 -0.00009 0.00055 -0.00017 -0.00004 0.00005 -0.00001 -0.00011 -0.00002 0.00013 -0.00007 0.00004 0.00003 0.00001 -0.00002 0.00001 0.00039 -0.00002 -0.00036 0.00008 0.00015 -0.00012 -0.00004 -0.00238 -0.00244 -0.00203 -0.00003 -0.00055 -0.00135 -0.00089 0.00012 0.00059 -0.00207 -0.00258 0.00010 -0.00040 -0.00002 -0.00009 0.00004 -0.00003 -0.00007 -0.00003 -0.00014 -0.00010 0.00002 -0.00001 0.00009 0.00007 -0.00007 -0.00008 0.00001 0.00000 0.00013 0.00009 0.00003 -0.00001 -0.00031 -0.00004 0.00000 -0.00021 0.00006 0.00010 0.00001 0.00000 0.00003 0.00003 0.00001 0.00000 0.00003 0.00002 -0.00002 -0.00002 -0.00002 -0.00001 -0.00002 -0.00016 -0.00007 0.00018 -0.00007 -0.00008 -0.00004 0.00004 0.00002 0.00001 0.00000 0.00004 0.00008 -0.00002 0.00007 0.00001 -0.00014 0.00001 0.00003 -0.00005 0.00005 0.00001 -0.00002 0.00001 0.00003 0.00002 0.00004 0.00011 -0.00003 0.00001 -0.00002 -0.00001 -0.00009 0.00005 -0.00002 0.00005 -0.00003 0.00002 0.00005 -0.00007 0.00002 0.00007 -0.00009 -0.00005 -0.00019 0.00024 0.00003 0.00002 -0.00008 -0.00002 -0.00001 0.00006 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00003 -0.00005 0.00005 -0.00003 -0.00002 0.00025 -0.00001 -0.00023 0.00000 0.00001 0.00008 0.00010 0.00064 0.00063 0.00060 0.00030 0.00036 0.00001 -0.00004 -0.00009 -0.00013 0.00000 0.00005 0.00026 0.00031 -0.00007 -0.00008 0.00000 -0.00002 0.00013 0.00009 0.00005 0.00001 -0.00001 -0.00002 0.00007 0.00006 0.00001 -0.00003 0.00003 -0.00001 -0.00013 -0.00009 -0.00016 -0.00012 -0.00086 -0.00083 -0.00078 -0.00084 -0.00080 -0.00075 0.00000 0.00001 0.00001 0.00003 -0.00003 -0.00002 0.00002 0.00003 0.00002 0.00001 0.00001 -0.00001 0.00001 0.00007 -0.00010 0.00041 -0.00017 -0.00012 -0.00018 0.00000 0.00044 0.00005 0.00013 -0.00005 0.00007 0.00003 -0.00005 -0.00009 -0.00021 -0.00004 0.00013 -0.00024 0.00010 -0.00002 0.00010 -0.00003 -0.00002 0.00000 -0.00001 -0.00017 0.00077 -0.00047 0.00035 -0.00014 -0.00038 0.00004 0.00004 -0.00001 -0.00002 -0.00005 -0.00007 0.00011 0.00008 -0.00025 0.00018 -0.00006 -0.00036 0.00042 0.00005 0.00028 -0.00062 -0.00011 0.00054 -0.00011 -0.00003 0.00004 -0.00002 -0.00010 -0.00002 0.00013 -0.00005 0.00007 -0.00002 0.00006 -0.00005 -0.00001 0.00064 -0.00003 -0.00060 0.00007 0.00016 -0.00004 0.00006 -0.00174 -0.00181 -0.00143 0.00027 -0.00019 -0.00134 -0.00093 0.00004 0.00045 -0.00207 -0.00253 0.00036 -0.00010 -0.00009 -0.00018 0.00004 -0.00004 0.00006 0.00006 -0.00009 -0.00009 0.00001 -0.00003 0.00017 0.00013 -0.00005 -0.00012 0.00005 -0.00002 0.00000 0.00000 -0.00013 -0.00013 -0.00117 -0.00087 -0.00078 -0.00105 -0.00074 -0.00065 0.00001 0.00002 0.00004 0.00005 -0.00002 -0.00001 0.00004 0.00005 0.00000 -0.00001 -0.00001 -0.00002 3.72441 3.42990 3.43862 2.78073 2.48199 2.64503 1.92496 1.92481 2.65059 1.92249 1.91896 2.70802 2.74054 2.68802 2.66266 2.60659 2.85637 2.06666 2.10973 2.11090 2.65002 2.06719 2.66844 2.06876 2.68005 2.06596 1.55836 2.08717 2.00816 2.09157 2.05762 2.10524 2.09316 2.06219 1.95987 2.08028 2.24303 1.94912 2.21211 2.12194 1.96902 2.05705 2.25682 1.98839 2.14844 2.14635 1.91401 1.94333 1.97076 1.88165 1.89283 1.85810 2.06548 2.10391 2.11379 2.07694 2.11726 2.08898 2.07535 2.06662 2.14122 2.08051 2.10158 2.10110 2.08398 2.21165 1.98737 -0.00286 -3.13984 0.00287 -3.11526 -2.92871 1.27344 -0.81578 2.99127 -0.12827 -0.06484 3.05743 2.54823 -0.61269 2.74061 -0.37998 -0.17003 2.99257 0.00228 3.13953 -3.13800 -0.00074 -0.00009 -3.14090 3.14003 -0.00078 -0.00068 3.14126 -3.14070 0.00123 3.13846 -0.00408 0.00190 -3.14064 -0.00216 3.13866 3.11263 -0.02974 -0.14033 1.97823 -2.29966 3.02921 -1.13541 0.86989 -3.14064 0.00095 0.00060 -3.14099 -0.00162 3.13977 3.14091 -0.00089 -3.14139 0.00041 0.00021 -3.14118 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000123 0.000031 0.005996 0.001390 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.401406e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 2 2 3 3 4 4 4 5 5 5 6 6 6 7 8 8 9 10 10 11 11 12 12 13 14 13 7 8 10 15 15 22 23 15 24 25 7 9 11 12 9 10 16 17 18 13 19 14 20 14 21 1.9709 1.815 1.8197 1.4713 1.3135 1.3998 1.0187 1.0186 1.4024 1.0173 1.0154 1.433 1.4502 1.4224 1.409 1.3794 1.5116 1.0937 1.1164 1.1172 1.4023 1.0939 1.412 1.0948 1.4182 1.0933 -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 = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 7 10 15 15 22 15 15 24 7 7 9 2 2 6 2 2 9 6 6 8 3 3 3 8 8 17 6 6 13 7 7 14 1 1 11 12 12 13 3 3 4 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 8 15 22 23 23 24 25 25 9 11 11 6 12 12 9 10 10 8 16 16 8 17 18 17 18 18 13 19 19 14 20 20 11 14 14 13 21 21 4 5 5 89.288 119.5959 115.015 119.865 117.8729 120.6296 119.9508 118.1524 112.2904 119.1922 128.5173 111.6792 126.7483 121.5719 112.8121 117.8751 129.2964 113.9298 123.1172 122.953 109.6619 111.3284 112.952 107.8169 108.4201 106.468 118.345 120.5425 121.1125 119.0058 121.3114 119.6828 118.9112 118.4048 122.684 119.2011 120.4143 120.3845 119.3664 126.7203 113.9022 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 8 8 7 7 15 15 15 10 10 22 22 23 23 24 24 25 25 9 9 11 11 7 7 11 11 7 7 9 9 2 2 6 6 2 2 10 10 2 2 2 9 9 9 6 6 19 19 7 7 20 20 1 1 11 2 2 2 2 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 7 7 8 8 10 10 10 15 15 15 15 15 15 15 15 15 15 7 7 7 7 9 9 9 9 11 11 11 11 12 12 12 12 9 9 9 9 10 10 10 10 10 10 13 13 13 13 14 14 14 14 14 14 14 6 12 9 10 8 17 18 4 5 3 5 3 5 3 4 3 4 2 12 2 12 8 16 8 16 13 19 13 19 14 20 14 20 6 16 6 16 3 17 18 3 17 18 1 14 1 14 13 21 13 21 12 21 12 -0.1683 -179.909 0.1665 -178.4949 -167.703 73.0667 -46.6584 171.3717 -7.3381 -3.638 175.2308 146.0004 -35.1308 157.1436 -21.6265 -9.7628 171.4671 0.1355 179.8917 -179.7964 -0.0402 -0.0084 -179.9637 179.9156 -0.0397 -0.0392 179.9826 -179.9586 0.0632 179.8234 -0.2271 0.1062 -179.9444 -0.1233 179.8321 178.3476 -1.697 -7.9736 113.3938 -131.7162 173.6209 -65.0117 49.8783 -179.946 0.0533 0.032 -179.9687 -0.0915 179.8964 179.9583 -0.0539 -179.9881 0.024 0.0126 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 274.09609999999986 AuxInfo=1/0/N:14,12,11,9,10,6,13,8,7,15,1,4,5,3,2/E:(12,13)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,14.2/rA:25BrSN2NNC3C3C3C3CC3C3C3C3C3HHHHHHHHHH/rB:;;;;;s2s6;s2;s6s8;s3s8;s6;s7;s1s11;s12s13;s3s4s5;s9;s10;s10;s11;s12;s14;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.401834 0.000000 8.760684 2.712418 0.000000 10.867930 4.519675 2.354720 0.000000 10.925349 5.159315 2.461658 2.402281 0.000000 4.166386 2.606258 4.620386 6.818563 6.765528 0.000000 4.668036 1.748608 4.327996 6.260704 6.705620 1.417329 0.000000 6.505023 1.764611 2.366442 4.676596 4.429388 2.339718 2.523859 0.000000 5.428535 2.601473 3.698157 6.021084 5.571291 1.454101 2.388659 1.354021 0.000000 7.943898 2.780474 1.471562 3.742460 3.002446 3.796369 3.959970 1.486709 2.578341 0.000000 2.859165 3.947696 6.013170 8.222384 8.092116 1.405585 2.438692 3.692766 2.569384 5.100498 0.000000 4.176081 2.825033 5.530446 7.245704 7.959566 2.458465 1.394179 3.909286 3.706926 5.319014 2.847847 0.000000 1.916731 4.486318 6.897059 8.965526 9.131319 2.393278 2.751530 4.710962 3.785801 6.183269 1.389666 2.420615 0.000000 2.866093 4.072376 6.719079 8.562660 9.097326 2.806884 2.394808 4.821568 4.249485 6.297848 2.454635 1.394284 1.406389 0.000000 10.050164 3.952258 1.305127 1.437551 1.432118 5.903604 5.609038 3.615559 4.909128 2.444315 7.288785 6.774633 8.190009 7.993024 0.000000 5.636318 3.654575 4.306722 6.641939 5.811873 2.215885 3.395252 2.171690 1.079965 2.960918 2.884014 4.639413 4.246444 4.976107 5.398519 0.000000 8.269787 3.514706 2.144055 4.217846 3.102942 4.231884 4.553286 2.144382 2.938721 1.120279 5.437751 5.911248 6.587268 6.809276 2.867620 3.078090 0.000000 8.253957 3.541360 2.169906 4.108793 2.965443 4.221005 4.562508 2.141656 2.914263 1.117148 5.419665 5.924525 6.578022 6.813125 2.772097 3.033628 1.795815 0.000000 2.985905 4.772997 6.525490 8.813585 8.401908 2.169836 3.430162 4.159085 2.856849 5.425598 1.088881 3.936728 2.171275 3.445415 7.757957 2.749155 5.639758 5.610392 0.000000 5.028107 3.057581 5.720079 7.140082 8.172856 3.447048 2.166839 4.492736 4.555019 5.781792 3.936879 1.089033 3.413775 2.162350 6.884021 5.554312 6.423611 6.446346 5.025760 0.000000 2.963093 4.975334 7.668372 9.394543 10.078366 3.896959 3.389107 5.870992 5.339299 7.336078 3.433559 2.157848 2.171324 1.090250 8.923084 6.057317 7.858324 7.865052 4.335980 2.494989 0.000000 10.416279 4.021200 2.458525 1.022416 3.297909 6.499126 5.755449 4.556767 5.902579 3.925889 7.893343 6.603834 8.500844 7.962225 2.060828 6.657989 4.501581 4.443569 8.587607 6.381446 8.725849 0.000000 11.667517 5.311344 3.092513 1.016783 2.633569 7.609832 7.056107 5.441243 6.781278 4.427507 9.014337 8.027099 9.764495 9.352461 2.069554 7.363716 4.696913 4.841393 9.590974 7.890199 10.173371 1.667148 0.000000 11.836728 5.974441 3.295533 2.517155 1.015190 7.683201 7.565345 5.357878 6.513035 3.961306 9.016195 8.781041 10.032008 9.951982 2.087411 6.754938 4.115246 3.817276 9.337528 8.930697 10.911526 3.522747 2.565936 0.000000 10.600432 5.244672 2.718939 3.264798 1.012771 6.494069 6.632941 4.215558 5.196048 2.752840 7.749560 7.951711 8.878565 8.989888 2.077723 5.275316 2.818987 2.402629 7.945959 8.288480 10.011570 4.082108 3.622103 1.666885 0.000000 1.9013134 0.1250272 0.1175276 -9.94771 -9.94510 -9.92950 -9.92235 -9.91440 -9.91138 -9.90854 -9.90833 -9.89874 -7.70450 -5.72645 -5.72112 -5.71560 -0.90074 -0.83063 -0.81102 -0.80606 -0.78247 -0.73692 -0.70242 -0.68459 -0.64430 -0.62804 -0.55961 -0.54515 -0.52589 -0.50465 -0.48819 -0.48425 -0.45340 -0.43458 -0.42388 -0.42081 -0.41502 -0.40249 -0.38940 -0.37834 -0.36080 -0.34724 -0.33674 -0.32346 -0.31653 -0.30659 -0.29289 -0.26095 -0.24614 -0.24570 -0.23403 -0.21131 -0.20573 -0.19916 -0.18735 -0.05168 -0.03035 -0.02475 -0.01210 0.01176 0.02405 0.03235 0.04872 0.05808 0.06480 0.07027 0.08310 0.09628 0.10531 0.11315 0.11552 0.12837 0.13221 0.14167 0.15404 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60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -88.10112 -14.02630 -14.01141 -13.97856 -10.00965 -9.94771 -9.94510 -9.92950 -9.92235 -9.91440 -9.91138 -9.90854 -9.90833 -9.89874 -7.70450 -5.72645 -5.72112 -5.71560 -0.90074 -0.83063 -0.81102 -0.80606 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-0.03535 0.16416 0.06680 1.17425 0.81404 0.74069 0.51115 0.90003 0.86749 0.89763 0.07956 0.22301 0.21536 1.17426 0.81421 0.72828 0.68145 0.86670 0.90824 0.88985 0.09983 0.16635 0.14335 1.17431 0.81398 0.75003 0.53348 0.91182 0.84550 0.88730 0.01336 0.22338 0.21945 1.17433 0.81408 0.75118 0.51455 0.91299 0.83976 0.88469 -0.03434 0.20598 0.18968 1.17445 0.81399 0.74715 0.64967 0.78858 0.87234 0.90063 -0.03366 0.18649 0.12103 1.17435 0.81410 0.75412 0.50512 0.93645 0.83049 0.86433 0.07683 0.14672 0.09587 1.17450 0.81457 0.78436 0.24145 0.88921 0.81298 0.80276 0.09526 0.16416 0.09135 0.51802 0.21887 0.50443 0.25465 0.50819 0.28031 0.51512 0.22333 0.51662 0.23332 0.51430 0.23510 0.49285 0.19005 0.50248 0.20774 0.49886 0.19107 0.50193 0.18591 -6.3214 0.7436 0.6634 6.3995 -88.8250 -99.0599 -101.2498 -5.0277 -5.0342 10.6379 7.5532 -2.6817 -4.8715 -5.0277 -5.0342 10.6379 -362.2604 -1.2783 -5.5508 -68.9325 -4.4825 -14.6923 -26.3895 -4.6707 -4.9453 -12.0417 -6955.0942 -383.9578 -563.2064 -175.9566 -174.8533 -113.6733 -145.2298 -158.0205 -130.6448 -1224.4164 -1448.1449 -130.2663 106.7919 -40.0685 -29.0014 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 274.09609999999986 AuxInfo=1/0/N:14,12,11,9,10,6,13,8,7,15,1,4,5,3,2/E:(12,13)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,14.2/rA:25BrSN2NNC3C3C3C3CC3C3C3C3C3HHHHHHHHHH/rB:;;;;;s2s6;s2;s6s8;s3s8;s6;s7;s1s11;s12s13;s3s4s5;s9;s10;s10;s11;s12;s14;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.561704 0.000000 8.984253 2.873662 0.000000 11.181636 4.796567 2.342621 0.000000 10.932902 5.262830 2.427916 2.348784 0.000000 4.248148 2.696188 4.752426 7.001855 6.712694 0.000000 4.757918 1.814985 4.501635 6.562368 6.759898 1.433045 0.000000 6.619474 1.819693 2.438513 4.750538 4.362890 2.372465 2.554090 0.000000 5.506916 2.675888 3.780858 6.089855 5.456038 1.450197 2.394413 1.379395 0.000000 8.069384 2.858053 1.471283 3.693906 2.886910 3.844618 4.024567 1.511632 2.613222 0.000000 2.919407 4.049707 6.156192 8.412480 8.023097 1.422422 2.462787 3.744162 2.587579 5.161874 0.000000 4.250664 2.887862 5.736986 7.638780 8.069323 2.480607 1.409041 3.954676 3.723745 5.402204 2.864844 0.000000 1.970866 4.591841 7.078599 9.247408 9.127065 2.425630 2.787199 4.775181 3.815650 6.265180 1.402277 2.441156 0.000000 2.924893 4.164367 6.930478 8.936273 9.174873 2.844062 2.430787 4.887342 4.282418 6.392851 2.475004 1.412027 1.418235 0.000000 10.249782 4.152960 1.313503 1.399758 1.402399 6.010474 5.802590 3.662982 4.942190 2.408078 7.396421 7.024586 8.360390 8.228095 0.000000 5.749812 3.730370 4.319089 6.587984 5.568954 2.243253 3.426520 2.177151 1.093651 2.942633 2.940135 4.685321 4.314064 5.043826 5.325011 0.000000 8.345326 3.519402 2.146088 4.172677 3.016352 4.233723 4.547256 2.136341 2.957387 1.116352 5.459264 5.915638 6.613854 6.832701 2.841619 3.076693 0.000000 8.319420 3.654248 2.166720 4.007607 2.782170 4.222358 4.621444 2.144837 2.881449 1.117170 5.419597 6.009218 6.615192 6.889924 2.698376 2.903643 1.789245 0.000000 3.024972 4.885295 6.651843 8.943875 8.280973 2.191214 3.460905 4.219214 2.887865 5.487033 1.093922 3.958733 2.179065 3.465444 7.824619 2.819519 5.679796 5.588913 0.000000 5.097778 3.107530 5.955302 7.622516 8.360813 3.477477 2.187965 4.546466 4.582216 5.882009 3.959563 1.094758 3.434218 2.173315 7.195907 5.606473 6.436578 6.567736 5.053425 0.000000 3.014242 5.062798 7.891244 9.811037 10.182549 3.937165 3.427373 5.939183 5.375190 7.435882 3.457306 2.179916 2.185196 1.093256 9.183057 6.128805 7.881902 7.952472 4.357682 2.507623 0.000000 10.876237 4.378814 2.485423 1.018736 3.257176 6.803864 6.171983 4.715160 6.078740 3.942675 8.216454 7.118374 8.918849 8.465601 2.050150 6.723832 4.534405 4.397437 8.854805 6.979953 9.272696 0.000000 12.132515 5.730280 3.205500 1.018567 2.588084 7.932271 7.508402 5.643252 6.974958 4.485599 9.344131 8.581923 10.198257 9.888375 2.101601 7.416993 4.794317 4.771624 9.850404 8.540871 10.758984 1.745145 0.000000 11.833201 6.140095 3.300924 2.551591 1.017311 7.629545 7.662594 5.296963 6.373442 3.845010 8.930497 8.953415 10.034324 10.071878 2.110778 6.450081 4.017334 3.597688 9.170747 9.211053 11.070331 3.545702 2.513432 0.000000 10.551596 5.328133 2.705213 3.282007 1.015399 6.398897 6.645873 4.128761 5.046088 2.624898 7.633027 8.012554 8.823155 9.015488 2.102293 4.989266 2.504233 2.387507 7.776826 8.424324 10.060398 4.117090 3.560230 1.743764 0.000000 1.7898284 0.1204368 0.1132224 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= 172 172 172 172 172 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 6441 NPrTT= 31955 LenC2= 5709 LenP2D= 18658. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 179 RedAO= T EigKep= 6.99D-04 NBF= 179 NBsUse= 179 1.00D-06 EigRej= -1.00D+00 NBFU= 179 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= 172 172 173 173 173 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -961.618355880271 -961.655199306804 -0.036843426533 -961.896177453960 -0.240978147156 -961.888809562220 0.007367891740 -961.927616743485 -0.038807181266 -961.930480801454 -0.002864057968 -961.930792111295 -0.000311309841 -961.930812095544 -0.000019984249 -961.930814511483 -0.000002415939 -961.930814677788 -0.000000166305 -961.930814718135 -0.000000040347 -961.930814719951 -0.000000001817 -961.930814720059 -0.000000000107 -961.930814720074 -0.000000000015 -961.930814720105 -0.000000000031 -961.930814720 15 9.498764058917e+02 -4.208895033388e+03 1.319362099762e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=132806886. IVT= 116871 IEndB= 116871 NGot= 402653184 MDV= 272762209 LenX= 272762209 LenY= 272729727 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= 16110 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -2.48702783e+00 2.92560025e-01 2.61018138e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 35 16 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.018623180 0.004002062 0.004481183 -0.024647680 -0.022798354 -0.028679080 -0.007841234 0.004424285 -0.001788828 0.005751661 0.000915524 0.014954367 0.011828297 -0.003730090 -0.015156833 -0.004644916 0.007790976 0.010484713 0.005604215 0.004646889 0.005838238 -0.007453024 0.004336867 0.005230390 0.026227448 0.003451066 0.003668144 -0.014860284 -0.002346757 0.003996016 0.000554501 0.003714119 0.004809129 -0.002279605 -0.005078098 -0.006515720 -0.000814624 0.000189634 0.000300015 0.008564975 -0.004414215 -0.006178538 -0.009831253 -0.004921312 -0.003967650 -0.002873992 0.005419076 0.007113781 0.000673935 0.002134160 -0.003364327 0.000361827 -0.000420447 0.000337387 0.001834138 0.001902795 0.002410824 0.000213183 -0.002394818 -0.003148600 0.002164452 -0.000555888 -0.000799850 0.006294286 0.004487651 -0.001102726 -0.012647564 -0.000387927 0.001203101 -0.007515376 -0.003096805 -0.005351517 0.006713454 0.002729605 0.011226384 0.028679080 0.008492027 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -961.945828398361 -961.946222667296 -0.000394268935 -961.946222317845 0.000000349451 -961.946224041594 -0.000001723749 -961.946224645422 -0.000000603828 -961.946224759075 -0.000000113653 -961.946224761546 -0.000000002472 -961.946224761723 -0.000000000176 -961.946224761825 -0.000000000103 -961.946224761824 0.000000000001 -961.946224762 10 9.492857552354e+02 -4.180138923736e+03 1.305426165295e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=132806886. IVT= 116871 IEndB= 116871 NGot= 402653184 MDV= 272762209 LenX= 272762209 LenY= 272729727 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= 16110 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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5PY 5PZ 6PX 6PY 6PZ 5 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.21353 0.78330 0.99555 1.32827 1.33769 0.23501 0.52772 0.53295 0.01149 0.02457 0.02572 0.74109 1.22725 0.97927 1.00542 1.09354 0.89125 1.79094 1.80230 1.80089 0.21154 0.21002 0.21021 0.60947 0.75152 0.73380 0.33327 0.69164 0.64886 1.15964 0.83051 0.87071 0.71778 0.93421 1.01883 1.00073 0.03129 0.30148 0.25266 1.15911 0.83133 0.82323 0.73601 0.98000 1.14272 1.01852 0.18672 0.46922 0.28742 1.15906 0.83144 0.81852 0.72041 1.01161 1.12593 1.01589 0.26576 0.44566 0.26637 1.17436 0.81392 0.75984 0.36718 0.92134 0.83900 0.84895 -0.17987 -0.06609 -0.10602 1.17437 0.81385 0.73483 0.72048 0.86032 0.85976 0.87348 0.03244 0.17977 0.16354 1.17451 0.81385 0.75519 0.58457 0.92955 0.80503 0.80574 -0.02887 0.14275 0.09905 1.17429 0.81407 0.74064 0.53072 0.89242 0.87206 0.88139 0.07158 0.21906 0.21859 1.17427 0.81421 0.72740 0.68367 0.85781 0.91448 0.88517 0.10166 0.17802 0.14380 1.17434 0.81401 0.74963 0.54677 0.89863 0.85785 0.87199 0.00767 0.22666 0.22397 1.17436 0.81410 0.75132 0.53224 0.90222 0.84995 0.86610 -0.03617 0.20639 0.19807 1.17453 0.81400 0.74848 0.65336 0.77491 0.86640 0.88116 -0.00586 0.15745 0.13395 1.17438 0.81413 0.75424 0.51887 0.93180 0.83498 0.84848 0.09023 0.12436 0.11373 1.17446 0.81459 0.78403 0.18603 0.89638 0.80939 0.81621 0.06549 0.14649 0.08594 0.51208 0.23368 0.50818 0.26625 0.50732 0.27347 0.51238 0.22896 0.51388 0.23972 0.51237 0.23798 0.48872 0.18300 0.49507 0.20694 0.49212 0.19203 0.49462 0.16555 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 Br S N N N C C C C C C C C C C H H H H H H H H H H -0.015803 0.267702 -0.117851 -0.634280 -0.660640 0.627396 -0.412836 -0.081377 -0.414815 -0.480487 -0.371533 -0.258568 -0.198365 -0.205195 0.220993 0.254239 0.225565 0.219211 0.258653 0.246399 0.249646 0.328275 0.297991 0.315850 0.339831 0.00000 -2.91974520e+00 2.77283443e-01 3.93662873e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -7.4213 0.7048 1.0006 7.5215 -79.9358 -102.5819 -98.8018 -6.2455 -6.6509 10.4311 13.8374 -8.8088 -5.0286 -6.2455 -6.6509 10.4311 -450.2049 -0.6900 -3.0675 -53.6832 -10.8995 -17.0607 -54.1390 -4.7776 -3.0954 -11.1914 -6746.1494 -465.0244 -529.2631 -262.5758 -188.9457 -197.3633 -159.0139 -180.1652 -140.7365 -1360.1478 -1379.0294 -138.0727 117.1437 -53.3822 -53.4952 0 -961.9462248 6.398E-9 5.212E-5 10.2877605,-6.5490932,-3.7386673,-4.6434113,-4.9447558,7.7552582 C01 [X(C10H10Br1N3S1)] -2.9197452 0.2772834 0.3936629 @ 0.000002194 0.000001214 0.000002292 -0.000011711 0.000016452 0.000035011 -0.000152980 0.000013421 -0.000050330 0.000042375 -0.000040936 -0.000008889 -0.000149825 0.000024022 0.000025623 0.000009144 -0.000018349 -0.000009296 0.000002043 0.000006522 0.000004150 0.000027543 -0.000026605 0.000005887 -0.000111754 0.000007660 0.000008792 0.000140977 0.000089876 0.000028843 -0.000025993 0.000027692 0.000031007 -0.000029903 -0.000030026 -0.000039255 0.000056484 -0.000019220 -0.000025621 0.000005023 0.000020283 0.000024879 0.000205758 -0.000092947 -0.000136642 0.000055637 -0.000003148 -0.000007596 0.000008367 0.000008802 0.000036213 -0.000045706 -0.000070205 -0.000015224 0.000002785 -0.000004964 -0.000006704 -0.000011307 0.000002119 0.000009488 -0.000000971 -0.000004645 -0.000002860 -0.000052447 0.000046637 0.000021275 -0.000010378 0.000020362 0.000039819 -0.000007115 0.000018194 -0.000011879 0.000051760 0.000007788 0.000041014 274.09609999999986 AuxInfo=1/0/N:14,12,11,9,10,6,13,8,7,15,1,4,5,3,2/E:(12,13)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,14.2/rA:25BrSN2NNC3C3C3C3CC3C3C3C3C3HHHHHHHHHH/rB:;;;;;s2s6;s2;s6s8;s3s8;s6;s7;s1s11;s12s13;s3s4s5;s9;s10;s10;s11;s12;s14;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2079 CBGUSER 000211391 EM64L-G09RevD.01 19-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C10H10BrN3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 274.09609999999986 0 1 AuxInfo=1/0/N:14,12,11,9,10,6,13,8,7,15,1,4,5,3,2/E:(12,13)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,14.2/rA:25BrSN2NNC3C3C3C3CC3C3C3C3C3HHHHHHHHHH/rB:;;;;;s2s6;s2;s6s8;s3s8;s6;s7;s1s11;s12s13;s3s4s5;s9;s10;s10;s11;s12;s14;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29137.inp" -scrdir="/scratch/" chk=000211391-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 000211391 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 79 32 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 78.9183361 31.9720718 14.0030740 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000290 0.000058 0.088833 0.029415 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.656249e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 963.4807893086 179 407 179 57 57 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 25 25 25 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 274.09609999999986 AuxInfo=1/0/N:14,12,11,9,10,6,13,8,7,15,1,4,5,3,2/E:(12,13)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,14.2/rA:25BrSN2NNC3C3C3C3CC3C3C3C3C3HHHHHHHHHH/rB:;;;;;s2s6;s2;s6s8;s3s8;s6;s7;s1s11;s12s13;s3s4s5;s9;s10;s10;s11;s12;s14;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.561703 0.000000 8.984253 2.873662 0.000000 11.181635 4.796567 2.342621 0.000000 10.932901 5.262830 2.427916 2.348783 0.000000 4.248148 2.696187 4.752426 7.001854 6.712694 0.000000 4.757917 1.814985 4.501635 6.562368 6.759898 1.433044 0.000000 6.619474 1.819693 2.438512 4.750537 4.362890 2.372465 2.554091 0.000000 5.506916 2.675888 3.780857 6.089855 5.456037 1.450197 2.394413 1.379395 0.000000 8.069384 2.858054 1.471283 3.693906 2.886910 3.844618 4.024567 1.511631 2.613222 0.000000 2.919406 4.049707 6.156192 8.412479 8.023097 1.422422 2.462786 3.744162 2.587580 5.161874 0.000000 4.250664 2.887861 5.736986 7.638779 8.069322 2.480607 1.409041 3.954676 3.723744 5.402204 2.864844 0.000000 1.970865 4.591841 7.078599 9.247408 9.127065 2.425630 2.787198 4.775182 3.815650 6.265180 1.402277 2.441156 0.000000 2.924893 4.164366 6.930478 8.936272 9.174872 2.844062 2.430787 4.887342 4.282417 6.392850 2.475004 1.412027 1.418235 0.000000 10.249781 4.152961 1.313503 1.399757 1.402399 6.010473 5.802590 3.662982 4.942189 2.408079 7.396421 7.024585 8.360390 8.228095 0.000000 5.749812 3.730370 4.319088 6.587984 5.568953 2.243254 3.426520 2.177151 1.093651 2.942633 2.940135 4.685321 4.314064 5.043826 5.325011 0.000000 8.345327 3.519403 2.146088 4.172676 3.016351 4.233723 4.547256 2.136341 2.957387 1.116353 5.459264 5.915638 6.613855 6.832702 2.841619 3.076693 0.000000 8.319420 3.654248 2.166719 4.007607 2.782170 4.222357 4.621444 2.144837 2.881448 1.117170 5.419597 6.009218 6.615192 6.889923 2.698376 2.903642 1.789245 0.000000 3.024972 4.885295 6.651843 8.943875 8.280973 2.191214 3.460904 4.219214 2.887865 5.487032 1.093922 3.958734 2.179065 3.465444 7.824619 2.819519 5.679796 5.588912 0.000000 5.097778 3.107530 5.955303 7.622516 8.360813 3.477477 2.187966 4.546466 4.582216 5.882009 3.959564 1.094758 3.434218 2.173314 7.195908 5.606473 6.436579 6.567736 5.053425 0.000000 3.014242 5.062798 7.891244 9.811036 10.182549 3.937165 3.427373 5.939183 5.375190 7.435881 3.457306 2.179916 2.185196 1.093256 9.183056 6.128806 7.881903 7.952472 4.357682 2.507623 0.000000 10.876237 4.378814 2.485424 1.018736 3.257176 6.803864 6.171984 4.715161 6.078740 3.942676 8.216455 7.118374 8.918850 8.465601 2.050151 6.723832 4.534405 4.397437 8.854806 6.979953 9.272696 0.000000 12.132515 5.730281 3.205501 1.018567 2.588084 7.932270 7.508403 5.643252 6.974958 4.485600 9.344131 8.581923 10.198257 9.888375 2.101601 7.416993 4.794317 4.771624 9.850404 8.540872 10.758984 1.745145 0.000000 11.833201 6.140096 3.300925 2.551592 1.017311 7.629545 7.662595 5.296963 6.373442 3.845010 8.930497 8.953416 10.034324 10.071878 2.110779 6.450081 4.017334 3.597688 9.170747 9.211054 11.070331 3.545702 2.513431 0.000000 10.551595 5.328134 2.705213 3.282007 1.015399 6.398896 6.645873 4.128760 5.046088 2.624898 7.633027 8.012553 8.823155 9.015487 2.102293 4.989265 2.504233 2.387507 7.776825 8.424324 10.060397 4.117090 3.560230 1.743764 0.000000 C10H10BrN3S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 274.09609999999986 AuxInfo=1/0/N:14,12,11,9,10,6,13,8,7,15,1,4,5,3,2/E:(12,13)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,14.2/rA:25BrSN2NNC3C3C3C3CC3C3C3C3C3HHHHHHHHHH/rB:;;;;;s2s6;s2;s6s8;s3s8;s6;s7;s1s11;s12s13;s3s4s5;s9;s10;s10;s11;s12;s14;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.7898283 0.1204368 0.1132224 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= 6441 NPrTT= 31955 LenC2= 5709 LenP2D= 18658. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 179 RedAO= T EigKep= 6.99D-04 NBF= 179 NBsUse= 179 1.00D-06 EigRej= -1.00D+00 NBFU= 179 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= 173 173 173 173 173 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -961.642584798528 -961.662385113005 -0.019800314477 -961.904701443923 -0.242316330918 -961.896084261279 0.008617182644 -961.943638499004 -0.047554237725 -961.945921954981 -0.002283455977 -961.946165356194 -0.000243401213 -961.946199361232 -0.000034005039 -961.946202546185 -0.000003184953 -961.946202721046 -0.000000174861 -961.946202779871 -0.000000058825 -961.946202782808 -0.000000002937 -961.946202783002 -0.000000000194 -961.946202783027 -0.000000000025 -961.946202783 14 9.492858416730e+02 -4.180139115927e+03 1.305426282162e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=132807178. IVT= 117163 IEndB= 117163 NGot= 402653184 MDV= 272761917 LenX= 272761917 LenY= 272729435 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= 16110 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 402652751 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=132697722. 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= 16110 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 77 vectors produced by pass 0 Test12= 8.92D-15 1.28D-09 XBig12= 6.18D+02 1.12D+01. AX will form 77 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 8.92D-15 1.28D-09 XBig12= 1.66D+02 2.97D+00. 75 vectors produced by pass 2 Test12= 8.92D-15 1.28D-09 XBig12= 1.62D+00 2.78D-01. 75 vectors produced by pass 3 Test12= 8.92D-15 1.28D-09 XBig12= 1.76D-03 4.42D-03. 60 vectors produced by pass 4 Test12= 8.92D-15 1.28D-09 XBig12= 2.63D-07 7.50D-05. 11 vectors produced by pass 5 Test12= 8.92D-15 1.28D-09 XBig12= 2.61D-11 4.17D-07. 2 vectors produced by pass 6 Test12= 8.92D-15 1.28D-09 XBig12= 2.59D-15 5.40D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 375 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 173.52 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 303.138 -0.295 150.915 -0.494 -1.496 66.503 507.945 6.728 321.687 0.789 -2.062 100.736 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1118S 2017-11-19T19:18:13.000+01:00 -88.10374 -14.02410 -14.01116 -13.96858 -10.00681 -9.95361 -9.94110 -9.93577 -9.93024 -9.92022 -9.91514 -9.91288 -9.91236 -9.90323 -7.70444 -5.72655 -5.72197 -5.71548 -0.90112 -0.81524 -0.80459 -0.79904 -0.76991 -0.72834 -0.69646 -0.67594 -0.64047 -0.62374 -0.56176 -0.54514 -0.52401 -0.50633 -0.49445 -0.48576 -0.44871 -0.43845 -0.42740 -0.41921 -0.40848 -0.39980 -0.38475 -0.37201 -0.35430 -0.34373 -0.33723 -0.32111 -0.31447 -0.29900 -0.29337 -0.25709 -0.24549 -0.24298 -0.23243 -0.20658 -0.20029 -0.19543 -0.18392 -0.05532 -0.03898 -0.03475 -0.00011 0.00781 0.01286 0.03089 0.04928 0.05904 0.06138 0.06543 0.06841 0.09632 0.10531 0.10729 0.11373 0.12686 0.13089 0.14167 0.16240 0.17418 0.17942 0.20081 0.20503 0.21278 0.22178 0.22294 0.24512 0.25444 0.26847 0.27779 0.28329 0.28788 0.30897 0.31025 0.33024 0.34318 0.34528 0.35181 0.35825 0.36223 0.37139 0.37502 0.38484 0.39107 0.39507 0.40104 0.40620 0.41284 0.42062 0.43727 0.44822 0.45119 0.45391 0.46331 0.46659 0.47336 0.47680 0.49240 0.50328 0.51605 0.52037 0.54616 0.55141 0.56747 0.58175 0.59252 0.60699 0.62852 0.63804 0.66103 0.70355 0.71295 0.72091 0.74130 0.75956 0.76791 0.79593 0.81274 0.85718 0.89514 0.90261 0.92043 0.92498 0.94159 0.97114 0.97484 0.99108 0.99830 1.02547 1.03252 1.06134 1.07028 1.08912 1.16751 1.20163 1.23502 1.29832 1.32891 1.36831 1.41363 1.43237 1.48222 5.11041 5.14957 5.29412 7.52110 7.61065 22.30102 22.38797 22.46596 22.52713 22.57192 22.62416 22.65806 22.69974 22.75229 22.78656 31.41321 31.48098 31.55312 191.83434 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 Br S N N N C C C C C C C C C C H H H H H H H H H H -0.015790 0.267448 -0.117827 -0.634244 -0.660753 0.627197 -0.412577 -0.081238 -0.414815 -0.480488 -0.371583 -0.258577 -0.198285 -0.205263 0.221055 0.254261 0.225562 0.219214 0.258668 0.246409 0.249683 0.328266 0.297977 0.315849 0.339850 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Br S N N N C C C C C C C C C C -0.015790 0.267448 -0.117827 -0.008001 -0.005054 0.627197 -0.412577 -0.081238 -0.160554 -0.035712 -0.112914 -0.012167 -0.198285 0.044420 0.221055 0.00000 2.86094856e+00 -7.54422395e-01 1.79368329e-02 3.03137846e+02 -2.95444190e-01 1.50914572e+02 -4.94348971e-01 -1.49603473e+00 6.65028698e+01 -8.9333 -2.9725 -0.0007 0.0014 0.0015 5.2764 18.1898 30.1262 60.1480 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 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 18.1057 30.1026 60.1411 78.4463 130.0485 144.5801 182.3386 207.7915 244.8567 251.5500 279.5519 305.3907 358.3963 397.3633 407.3614 420.0695 427.7255 468.5958 484.2913 518.2500 531.9177 553.5288 566.9569 585.4342 631.3638 670.8104 682.1251 703.5088 730.5231 800.4526 831.0154 869.8162 891.0611 901.1662 945.1877 968.0841 1002.0085 1033.7611 1037.6135 1053.9476 1129.3020 1146.3863 1176.1190 1201.1813 1205.8130 1249.1749 1266.5579 1328.1563 1381.9616 1411.7476 1421.5835 1439.8811 1444.3701 1540.4923 1581.1282 1588.6593 1603.8246 1620.2090 1673.7923 2870.6375 2906.8365 3146.0428 3159.0638 3161.2172 3174.8994 3531.3200 3556.1915 3678.8336 3701.5437 5.3272 4.3196 6.0970 5.8575 6.0434 8.0789 6.0776 2.4782 4.9471 8.4033 6.1428 5.9579 1.1657 2.4579 1.5003 1.4970 2.1906 2.3159 3.8428 8.8456 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