Gaussian 09 GINC-KIMIK2035 CBGUSER 000274294 EM64L-G09RevD.01 12-Mar-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 369.99949999999984 0 1 AuxInfo=1/0/N:14,12,13,17,9,10,11,16,8,15,1,2,5,6,7,4,3/E:(2,3)(6,7)(11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.2,15.2,16.1/rA:24BrBrSO1NN2N2C3C3C3C3C3C3CC3C3C3HHHHHHH/rB:;;;;;s3s6;s5;;s1s8;s2s8;s9s10;s9s11;s9;s4s5;s6s15;s3s16;s12;s13;s5;s14;s14;s14;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23321.inp" -scrdir="/scratch/" chk=000274294.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 000274294 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 79 79 32 16 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 78.9183361 78.9183361 31.9720718 15.9949146 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 3 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 3 4 5 5 5 6 6 8 8 9 9 9 10 11 12 13 14 14 14 15 16 17 10 11 7 17 15 8 15 20 7 16 10 11 12 13 14 12 13 18 19 21 22 23 16 17 24 1.8936 1.8947 1.7701 1.7224 1.2163 1.4288 1.3997 1.0267 1.2449 1.427 1.4022 1.4027 1.4078 1.4087 1.4914 1.3913 1.3898 1.0914 1.091 1.1023 1.0991 1.0993 1.4941 1.3737 1.0849 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 8 8 15 7 3 5 5 10 12 12 13 1 1 8 2 2 8 9 9 10 9 9 11 9 9 9 21 21 22 4 4 5 6 6 15 3 3 16 3 5 5 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 15 20 20 16 6 10 11 11 13 14 14 8 12 12 8 13 13 10 18 18 11 19 19 21 22 23 22 23 23 5 16 16 15 17 17 16 24 24 91.2077 121.7434 116.834 121.3309 115.3679 111.5221 120.9885 119.8186 119.1834 120.1805 119.9259 119.8897 115.5583 123.6879 120.7478 114.9773 124.037 120.9855 119.548 120.211 120.241 119.3479 120.2576 120.3923 110.6488 112.5915 112.548 106.9802 106.94 106.7884 123.0924 121.483 115.4246 122.767 112.756 124.4768 109.1462 124.2793 126.5744 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 7 7 15 15 20 20 8 8 20 20 16 7 7 5 5 11 11 5 5 10 10 13 13 14 14 12 12 14 14 12 12 12 13 13 13 1 1 8 8 2 2 8 8 4 4 5 5 6 6 15 15 3 3 3 5 5 5 5 5 5 5 5 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 15 15 15 15 16 16 16 16 7 17 17 8 8 8 8 15 15 15 15 7 16 16 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 6 16 24 10 11 10 11 4 16 4 16 3 15 17 1 12 1 12 2 13 2 13 10 18 10 18 11 19 11 19 21 22 23 21 22 23 9 18 9 18 9 19 9 19 6 17 6 17 3 24 3 24 -0.0252 0.0415 -179.9018 -68.074 113.0594 115.3643 -63.5024 -0.8737 179.1538 175.5344 -4.4381 0.0012 179.9182 0.0321 -0.5723 -179.708 178.3014 -0.8342 -0.707 179.1101 -179.5941 0.223 -0.0226 179.8987 -179.3075 0.6138 -0.5751 179.9667 178.71 -0.7482 89.421 -150.9206 -30.1572 -89.866 29.7925 150.5559 -178.3299 1.7488 0.7329 -179.1884 -179.7266 -0.2692 0.4735 179.9309 -177.3963 2.4764 2.5768 -177.5506 -0.0488 179.8929 -179.9327 0.009 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 126 144 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 24 24 24 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= 7021 NPrTT= 34800 LenC2= 6212 LenP2D= 20548. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 194 RedAO= T EigKep= 5.08D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00847 0.00880 0.01182 0.01537 0.01578 0.01591 0.01771 0.01834 0.01967 0.02014 0.02076 0.02092 0.02112 0.02132 0.02135 0.02153 0.02896 0.03999 0.04852 0.05633 0.07179 0.07325 0.15143 0.15871 0.15991 0.15999 0.16000 0.16003 0.16034 0.18505 0.18555 0.21903 0.22332 0.23481 0.23665 0.24078 0.24827 0.24989 0.24998 0.25023 0.25426 0.25793 0.27577 0.31682 0.32911 0.33326 0.33385 0.33533 0.33769 0.33825 0.34655 0.34704 0.35416 0.38350 0.41219 0.41943 0.42450 0.43309 0.45140 0.45587 0.46630 0.47295 0.48511 0.50467 0.66456 0.94951 RFO step: Lambda=-6.93028714D-07. 1 2 3 0.00183274 0.00000230 0.00000000 0.00000162 0.00000048 0.00000048 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 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 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 3.68748 3.70650 3.90472 3.29024 2.38560 2.68918 2.63794 1.93900 2.39464 2.65018 2.68733 2.68750 2.67673 2.67832 2.86712 2.66056 2.65653 2.06737 2.06711 2.09174 2.08528 2.08534 2.82247 2.64136 2.06085 1.49861 2.15554 2.07282 2.04395 2.11200 1.83743 2.14063 2.11164 2.03069 2.06949 2.10687 2.10676 2.09739 2.05823 2.12660 2.07652 2.06744 2.13922 2.10519 2.09279 2.08505 2.09415 2.09741 2.09151 1.93206 1.94710 1.94576 1.87446 1.87369 1.88759 2.17817 2.12728 1.97774 2.12871 1.96831 2.18614 2.00842 2.14106 2.13370 -0.00086 0.00023 -3.14139 -1.14864 2.01667 2.15570 -0.96218 0.02961 -3.11026 3.01094 -0.12892 0.00136 3.13392 -0.00130 -0.06959 3.12007 3.04931 -0.04421 -0.00231 3.14005 -3.12163 0.02074 0.01008 -3.11239 -3.11998 0.04073 -0.03301 3.12451 3.09705 -0.02862 1.56349 -2.63336 -0.52099 -1.56632 0.52000 2.63238 -3.06482 0.05774 0.02974 -3.13088 -3.12331 0.00242 0.01752 -3.13994 -3.11294 0.02146 0.02698 -3.12180 0.00041 -3.14116 -3.13457 0.00705 0.00004 0.00004 0.00009 0.00008 0.00024 -0.00003 -0.00002 0.00001 0.00000 -0.00001 -0.00014 -0.00005 0.00002 0.00005 0.00004 0.00007 0.00006 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00003 0.00001 -0.00014 -0.00007 0.00010 -0.00003 -0.00014 0.00015 -0.00011 0.00010 0.00001 -0.00004 0.00003 0.00001 -0.00001 -0.00003 0.00005 0.00008 -0.00008 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00001 0.00001 0.00003 -0.00001 0.00003 -0.00002 -0.00018 0.00003 0.00016 0.00010 -0.00006 -0.00004 0.00001 0.00001 -0.00001 0.00005 0.00004 0.00005 0.00004 0.00001 0.00003 0.00003 0.00004 -0.00003 0.00002 0.00004 0.00003 0.00000 0.00004 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00003 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00003 -0.00001 -0.00001 0.00001 -0.00004 0.00000 0.00153 -0.00033 -0.00001 -0.00007 -0.00003 -0.00001 -0.00027 -0.00028 0.00001 -0.00004 -0.00001 -0.00002 -0.00003 -0.00007 -0.00005 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 0.00006 -0.00001 -0.00028 -0.00002 -0.00006 0.00009 0.00029 -0.00031 0.00003 0.00003 -0.00006 0.00004 -0.00003 -0.00002 -0.00013 0.00009 0.00005 -0.00016 0.00009 0.00007 -0.00004 0.00003 0.00001 -0.00006 0.00005 0.00000 -0.00004 0.00002 0.00002 0.00001 0.00000 -0.00001 -0.00007 -0.00011 0.00018 0.00018 -0.00002 -0.00017 0.00030 -0.00013 -0.00018 0.00009 0.00008 -0.00011 0.00090 0.00081 0.00077 0.00069 -0.00017 0.00011 -0.00006 0.00022 -0.00025 0.00021 0.00033 0.00000 -0.00015 0.00008 -0.00007 0.00011 0.00010 0.00003 0.00002 -0.00002 -0.00005 0.00002 -0.00001 -0.00003 0.00001 -0.00007 -0.00003 -0.00004 -0.00004 -0.00003 0.00000 0.00000 0.00001 -0.00006 -0.00004 0.00007 0.00010 0.00001 -0.00002 0.00003 -0.00001 0.00012 -0.00001 -0.00015 -0.00029 -0.00023 -0.00004 -0.00010 0.00009 0.00036 0.00028 -0.00042 0.00059 0.00032 0.00000 0.00002 0.00004 0.00029 0.00026 -0.00023 -0.00008 0.00006 0.00015 0.00019 0.00026 0.00020 0.00005 0.00006 0.00003 0.00004 0.00004 -0.00002 -0.00009 0.00005 -0.00035 -0.00014 0.00058 -0.00050 -0.00068 0.00073 -0.00022 0.00022 0.00000 -0.00019 0.00013 0.00007 0.00034 -0.00043 0.00011 0.00054 -0.00051 -0.00003 0.00001 0.00005 -0.00006 0.00012 -0.00006 -0.00006 0.00002 -0.00018 -0.00017 0.00007 0.00009 0.00020 0.00012 0.00022 -0.00034 -0.00094 0.00010 0.00083 0.00020 -0.00014 -0.00007 0.00017 0.00034 -0.00006 0.00141 0.00126 0.00191 0.00176 0.00103 0.00118 0.00062 0.00077 -0.00067 0.00042 0.00099 0.00075 0.00029 0.00090 0.00044 -0.00015 -0.00032 -0.00029 -0.00046 -0.00014 -0.00014 -0.00005 -0.00006 0.00012 0.00005 0.00004 -0.00004 0.00026 0.00024 0.00025 0.00035 0.00033 0.00034 -0.00062 -0.00062 -0.00015 -0.00015 0.00002 0.00009 0.00019 0.00027 0.00073 0.00008 0.00059 -0.00006 -0.00077 -0.00037 -0.00017 0.00023 0.00032 0.00028 0.00111 0.00025 0.00032 -0.00007 -0.00001 0.00003 0.00001 -0.00002 -0.00022 -0.00011 0.00005 0.00013 0.00016 0.00019 0.00015 0.00003 0.00003 0.00001 0.00002 0.00002 -0.00003 -0.00003 0.00005 -0.00063 -0.00016 0.00052 -0.00041 -0.00039 0.00043 -0.00019 0.00026 -0.00007 -0.00015 0.00010 0.00005 0.00021 -0.00034 0.00016 0.00038 -0.00042 0.00004 -0.00003 0.00008 -0.00005 0.00006 0.00000 -0.00005 -0.00002 -0.00016 -0.00015 0.00008 0.00009 0.00019 0.00005 0.00011 -0.00015 -0.00075 0.00009 0.00066 0.00051 -0.00026 -0.00025 0.00026 0.00042 -0.00017 0.00231 0.00207 0.00269 0.00245 0.00086 0.00129 0.00057 0.00100 -0.00092 0.00063 0.00132 0.00075 0.00014 0.00098 0.00037 -0.00003 -0.00023 -0.00025 -0.00045 -0.00016 -0.00019 -0.00003 -0.00006 0.00010 0.00006 -0.00003 -0.00007 0.00022 0.00020 0.00022 0.00036 0.00033 0.00035 -0.00068 -0.00065 -0.00008 -0.00004 0.00003 0.00007 0.00022 0.00026 0.00085 0.00007 0.00043 -0.00035 -0.00100 -0.00041 -0.00027 0.00031 3.68780 3.70678 3.90584 3.29049 2.38592 2.68911 2.63793 1.93902 2.39466 2.65016 2.68711 2.68739 2.67678 2.67845 2.86728 2.66075 2.65668 2.06740 2.06714 2.09175 2.08530 2.08536 2.82244 2.64133 2.06090 1.49798 2.15538 2.07334 2.04354 2.11161 1.83786 2.14044 2.11190 2.03062 2.06934 2.10697 2.10681 2.09760 2.05789 2.12676 2.07690 2.06702 2.13926 2.10516 2.09287 2.08500 2.09421 2.09741 2.09146 1.93204 1.94694 1.94561 1.87453 1.87378 1.88778 2.17822 2.12738 1.97758 2.12796 1.96840 2.18680 2.00893 2.14080 2.13345 -0.00060 0.00065 -3.14155 -1.14633 2.01874 2.15839 -0.95973 0.03046 -3.10897 3.01151 -0.12792 0.00043 3.13456 0.00003 -0.06884 3.12021 3.05029 -0.04384 -0.00235 3.13982 -3.12188 0.02029 0.00992 -3.11259 -3.12001 0.04067 -0.03291 3.12457 3.09702 -0.02869 1.56371 -2.63317 -0.52077 -1.56597 0.52034 2.63273 -3.06551 0.05709 0.02967 -3.13093 -3.12328 0.00248 0.01774 -3.13968 -3.11209 0.02153 0.02742 -3.12215 -0.00059 -3.14158 -3.13484 0.00736 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000240 0.000054 0.007205 0.001833 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.481870e-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 1 2 3 3 4 5 5 5 6 6 8 8 9 9 9 10 11 12 13 14 14 14 15 16 17 10 11 7 17 15 8 15 20 7 16 10 11 12 13 14 12 13 18 19 21 22 23 16 17 24 1.9513 1.9614 2.0663 1.7411 1.2624 1.4231 1.3959 1.0261 1.2672 1.4024 1.4221 1.4222 1.4165 1.4173 1.5172 1.4079 1.4058 1.094 1.0939 1.1069 1.1035 1.1035 1.4936 1.3978 1.0906 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-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 = 0.0|-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 7 8 8 15 7 3 5 5 10 12 12 13 1 1 8 2 2 8 9 9 10 9 9 11 9 9 9 21 21 22 4 4 5 6 6 15 3 3 16 3 5 5 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 15 20 20 16 6 10 11 11 13 14 14 8 12 12 8 13 13 10 18 18 11 19 19 21 22 23 22 23 23 5 16 16 15 17 17 16 24 24 85.8639 123.5033 118.7637 117.1095 121.009 105.2772 122.649 120.9882 116.3499 118.5731 120.715 120.7085 120.1718 117.928 121.8452 118.9759 118.4559 122.5682 120.6186 119.9078 119.4646 119.9861 120.1728 119.8348 110.699 111.5607 111.4838 107.3984 107.3546 108.1509 124.7999 121.884 113.316 121.9662 112.7759 125.2568 115.074 122.674 122.2521 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 17 7 7 15 15 20 20 8 8 20 20 16 7 7 5 5 11 11 5 5 10 10 13 13 14 14 12 12 14 14 12 12 12 13 13 13 1 1 8 8 2 2 8 8 4 4 5 5 6 6 15 3 3 3 5 5 5 5 5 5 5 5 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 15 15 15 15 16 16 16 7 17 17 8 8 8 8 15 15 15 15 7 16 16 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 6 16 24 10 11 10 11 4 16 4 16 3 15 17 1 12 1 12 2 13 2 13 10 18 10 18 11 19 11 19 21 22 23 21 22 23 9 18 9 18 9 19 9 19 6 17 6 17 3 24 3 -0.0492 0.013 -179.9882 -65.8122 115.5465 123.5126 -55.1287 1.6963 -178.2046 172.5143 -7.3866 0.0778 179.5606 -0.0744 -3.9873 178.7667 174.7129 -2.5332 -0.1326 179.9114 -178.856 1.1881 0.5778 -178.327 -178.7616 2.3335 -1.8914 179.021 177.448 -1.6395 89.5815 -150.8807 -29.8506 -89.7438 29.7941 150.8242 -175.6013 3.3084 1.704 -179.3863 -178.9522 0.1384 1.004 -179.9054 -178.3581 1.2297 1.5461 -178.8661 0.0233 -179.9755 -179.5975 -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 0 369.99949999999984 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0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 369.99949999999984 AuxInfo=1/0/N:14,12,13,17,9,10,11,16,8,15,1,2,5,6,7,4,3/E:(2,3)(6,7)(11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.2,15.2,16.1/rA:24BrBrSO1NN2N2C3C3C3C3C3C3CC3C3C3HHHHHHH/rB:;;;;;s3s6;s5;;s1s8;s2s8;s9s10;s9s11;s9;s4s5;s6s15;s3s16;s12;s13;s5;s14;s14;s14;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.849149 0.000000 6.786882 7.022480 0.000000 3.371592 4.709462 4.686962 0.000000 3.209503 3.144376 5.032847 2.356645 0.000000 5.172564 4.749462 2.693540 3.679777 2.790290 0.000000 6.274590 5.781700 2.066290 4.733510 4.057351 1.267190 0.000000 2.935868 2.927840 6.419360 2.905972 1.423052 4.202799 5.467894 0.000000 4.232098 4.243617 9.259197 5.168741 4.302798 7.072857 8.333776 2.879911 0.000000 1.951332 4.238113 7.200641 3.279854 2.496174 5.170977 6.417655 1.422073 2.453569 0.000000 4.237542 1.961395 7.318781 3.939711 2.476204 5.014433 6.236977 1.422163 2.444695 2.416639 0.000000 2.891946 4.759000 8.579488 4.432191 3.785743 6.527874 7.783531 2.473310 1.416464 1.407907 2.797782 0.000000 4.759288 2.907038 8.684057 4.959064 3.776197 6.403494 7.633024 2.480153 1.417303 2.811630 1.405778 2.436282 0.000000 5.428529 5.446722 10.757728 6.542223 5.819390 8.588652 9.848575 4.396642 1.517212 3.845613 3.838873 2.550228 2.550867 0.000000 3.421976 4.069958 4.099742 1.262406 1.395939 2.532873 3.692828 2.483295 5.206402 3.226879 3.553260 4.543881 4.791876 6.685707 0.000000 4.497760 4.796514 2.654788 2.411708 2.414521 1.402415 2.324563 3.772308 6.604924 4.591706 4.740172 5.954853 6.076428 8.104952 1.493587 0.000000 5.365494 6.004713 1.741118 2.968141 3.743144 2.331993 2.604243 5.024683 7.771304 5.713018 6.000494 7.056243 7.300482 9.241233 2.568012 1.397750 0.000000 2.963137 5.852937 9.248034 5.046593 4.660644 7.317975 8.552016 3.455152 2.179110 2.166638 3.891666 1.094007 3.431741 2.760322 5.288217 6.684403 7.701395 0.000000 5.852434 2.986985 9.415524 5.849531 4.644116 7.116395 8.303664 3.462011 2.182596 3.905350 2.168595 3.433328 1.093867 2.765446 5.660273 6.872181 8.091571 4.344998 0.000000 3.921104 3.017325 4.879611 3.234689 1.026073 2.317336 3.526965 2.117345 4.877473 3.261261 2.838797 4.488413 4.187115 6.379469 2.075302 2.501249 3.898377 5.388165 4.935406 0.000000 5.869197 5.855965 11.051744 6.641464 6.272808 9.047037 10.310310 4.879567 2.171260 4.335454 4.323359 3.076329 3.078055 1.106902 6.965948 8.426819 9.464854 3.197756 3.200955 6.933491 0.000000 6.288071 5.432279 11.303662 7.281255 6.318105 9.015775 10.254309 4.920935 2.179474 4.601205 4.102017 3.423768 2.715062 1.103481 7.301724 8.661618 9.858689 3.751444 2.520214 6.745996 1.781393 0.000000 5.389500 6.317642 11.243705 7.026770 6.321064 9.079610 10.335568 4.917270 2.178542 4.100865 4.594573 2.713572 3.423611 1.103516 7.183412 8.598267 9.726260 2.511792 3.757392 6.885284 1.780921 1.787205 0.000000 5.410287 6.491836 2.504187 2.768438 4.207462 3.357303 3.691858 5.317932 7.881062 5.844718 6.319126 7.115564 7.524270 9.291611 2.857404 2.184013 1.090556 7.679026 8.338309 4.584974 9.401504 9.988217 9.765082 0.000000 0.3184638 0.1766929 0.1205295 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= 187 187 187 187 187 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 7021 NPrTT= 34800 LenC2= 6186 LenP2D= 20367. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 194 RedAO= T EigKep= 5.46D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 186 186 186 186 186 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 1 1 -1048.28111731705 -1047.65380452618 0.627312790863 -1048.28747606031 -0.633671534124 -1048.54732333925 -0.259847278943 -1048.56150158815 -0.014178248899 -1048.61291338995 -0.051411801797 -1048.61674717720 -0.003833787255 -1048.61722082858 -0.000473651379 -1048.61735240985 -0.000131581272 -1048.61738097745 -0.000028567598 -1048.61739161352 -0.000010636068 -1048.61739346944 -0.000001855918 -1048.61739370850 -0.000000239058 -1048.61739373709 -0.000000028597 -1048.61739373842 -0.000000001328 -1048.61739373858 -0.000000000163 -1048.61739373858 0.000000000005 -1048.61739373862 -0.000000000043 -1048.61739374 18 1.027884600645e+03 -4.757669081652e+03 1.528168905495e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739244. IVT= 133834 IEndB= 133834 NGot= 939524096 MDV= 760492193 LenX= 760492193 LenY= 760454116 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -9.37658704e-01 1.47013621e-01 -1.26604645e-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 35 35 16 8 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.001692087 0.025818811 0.009978493 0.002369302 -0.027145698 -0.006506770 0.050789185 0.021837471 -0.027322458 -0.018587552 0.038058668 -0.054249985 0.001713781 -0.000650039 0.004633579 -0.074692193 0.008942801 -0.010941286 0.047714330 -0.031893327 0.040049703 0.016977053 -0.001327730 0.000303679 -0.000570753 -0.000509049 0.001587486 0.002744363 -0.007001179 -0.002724332 0.002198034 0.009471954 0.003064673 -0.005069732 0.007203120 0.000393033 -0.006666292 -0.006307764 -0.001722489 -0.014659603 0.001402766 -0.001907938 0.015339267 -0.039020309 0.048322903 -0.017413889 -0.008902647 0.011595803 -0.005581874 0.007294553 -0.009362609 -0.001163642 0.001397365 0.000817624 -0.001494602 -0.001549151 -0.000260517 0.006665824 0.001896471 -0.003598581 -0.001498254 0.000879755 -0.003154021 -0.000228810 -0.003525049 0.000022655 0.000223495 0.003061342 0.001639334 -0.000799525 0.000566862 -0.000657981 0.074692193 0.019196430 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1048.64545730130 -1048.64564118781 -0.000183886516 -1048.64546407839 0.000177109428 -1048.64564357836 -0.000179499972 -1048.64565654668 -0.000012968324 -1048.64565746902 -0.000000922342 -1048.64565752521 -0.000000056183 -1048.64565752749 -0.000000002286 -1048.64565752865 -0.000000001154 -1048.64565752872 -0.000000000075 -1048.64565752872 0.000000000005 -1048.64565752872 -0.000000000008 -1048.64565753 12 1.026847735971e+03 -4.709016211937e+03 1.504492000725e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739244. IVT= 133834 IEndB= 133834 NGot= 939524096 MDV= 760492193 LenX= 760492193 LenY= 760454116 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= 18915 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 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 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 V V V V V V V V V -88.146748 -18.756078 -14.107843 -14.097528 -14.055451 -10.033081 -9.987769 -9.986202 -9.985548 -9.983336 -9.981340 -9.948828 -9.935394 -9.933685 -9.913014 -7.746747 -5.767677 -5.763870 -5.760150 -1.011002 -0.971419 -0.884946 -0.820228 -0.793165 -0.782067 -0.759541 -0.745643 -0.713075 -0.683438 -0.655914 -0.607124 -0.597116 -0.571728 -0.546422 -0.530689 -0.517816 -0.487146 -0.464126 -0.430311 -0.429970 -0.427505 -0.410564 -0.398217 -0.396456 -0.381864 -0.378958 -0.369669 -0.363621 -0.357352 -0.348273 -0.345143 -0.333459 -0.310729 -0.308890 -0.276373 -0.272933 -0.264179 -0.261718 -0.257810 -0.252576 -0.231024 -0.229883 -0.225811 -0.127517 -0.109094 -0.088876 -0.077488 -0.067331 -0.062576 -0.040591 0.022786 0.023768 0.028213 0.036659 0.043779 0.045890 0.056199 0.059082 0.066031 0.084004 0.094548 0.109428 0.112743 0.137807 0.142921 0.147650 0.151418 0.156178 0.169941 0.189591 0.194900 0.209363 0.213343 0.229967 0.233306 0.251205 0.254384 0.262055 0.269108 0.279317 0.283141 0.290425 0.314691 0.319981 0.331090 0.336687 0.342489 0.347996 0.353483 0.361614 0.373877 0.376747 0.386488 0.388113 0.391922 0.403530 0.406319 0.411184 0.414384 0.418816 0.424896 0.432187 0.436133 0.442124 0.452030 0.460706 0.461985 0.474603 0.490220 0.504980 0.514382 0.520897 0.536366 0.546194 0.557480 0.559715 0.585229 0.595692 0.607320 0.616295 0.624155 0.656968 0.670436 0.682232 0.725710 0.735556 0.747457 0.767111 0.787947 0.801873 0.844895 0.863759 0.875975 0.893309 0.926434 0.939372 0.965854 0.977798 0.992910 1.021536 1.058798 1.065115 1.074273 1.078784 1.108011 1.206202 1.236948 1.244162 1.277426 1.352425 1.370979 1.479717 1.700186 5.047260 5.091183 5.124627 7.283972 7.583055 8.275139 22.252587 22.325362 22.511055 22.533153 22.551392 22.606721 22.623123 22.640542 22.666500 22.766215 31.300770 31.488559 31.510364 41.554400 191.538785 121.096104 29.117093 22.048380 22.043345 22.044472 15.957330 15.953453 15.956066 15.956015 15.956172 15.953416 15.956348 15.953784 15.953742 15.955904 18.393944 17.457547 17.462738 17.469816 2.128061 2.458285 2.033130 1.498607 1.930309 0.816772 1.100044 1.886939 1.477433 1.429747 1.599852 2.008359 1.806106 1.427854 1.583727 1.567640 1.478980 1.534474 1.277033 1.327409 1.458026 1.611119 1.213367 1.005008 1.087995 1.524188 1.955556 2.125809 1.244792 1.214843 1.435889 1.831445 1.247654 1.544230 0.860827 1.059853 0.833287 1.222054 1.925043 1.236465 1.770574 1.495258 1.703636 1.760523 2.014101 2.396828 2.020985 1.490931 1.439046 1.627271 1.402054 2.132488 0.783219 2.064306 0.477678 0.275877 0.409156 0.466943 0.540193 1.269292 1.150086 1.186732 1.314308 1.308557 2.217431 1.241209 1.223546 1.456022 1.335415 1.717931 0.885899 1.983602 1.204502 1.273270 1.319010 1.376458 2.015004 1.847580 1.253182 1.587064 1.571135 1.532400 1.449443 1.466817 1.601846 1.787052 2.080828 1.613481 1.582888 1.853252 1.793293 1.940482 1.846589 2.035742 1.872842 1.850076 2.119214 2.256202 1.882741 2.059244 1.781129 1.647585 2.000931 2.194519 1.980672 1.507870 2.117494 1.780570 1.504633 1.876291 1.993678 2.299785 2.080315 2.436407 2.397299 2.520283 2.077290 2.352880 3.111823 2.554471 2.322463 2.145850 2.189498 2.209843 2.173007 2.122926 2.697869 2.250136 1.922012 2.433295 2.531962 2.479891 2.729682 3.009262 2.965518 2.947945 2.840605 2.861611 3.078216 2.823303 2.965565 2.687804 2.799464 2.929715 2.870899 2.840884 2.755745 2.613963 2.636712 3.568260 3.701262 3.234396 4.029075 5.193446 13.836987 13.879211 13.868138 27.867490 5.201168 3.637933 57.403742 57.409346 57.409429 57.398292 57.394124 57.397567 57.389252 57.384168 57.390161 57.382048 80.092651 80.050038 80.068923 105.842501 495.135610 1.026847735971D+03 PT2147.900S 2018-03-12T12:01:24.000+01:00 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 Br Br S O N N N C C C C C C C C C C H H H H H H H 0.057493 0.052706 0.435080 -0.182137 -0.499979 -0.036762 -0.296731 0.680930 0.500900 -0.337253 -0.363814 -0.412647 -0.404613 -0.818631 0.222013 0.145394 -0.650567 0.256477 0.257202 0.358809 0.247747 0.232655 0.233536 0.322194 0.00000 -10.03308 -9.98777 -9.98620 -9.98555 -9.98334 -9.98134 -9.94883 -9.93539 -9.93369 -9.91301 -7.74675 -5.76768 -5.76387 -5.76015 -1.01100 -0.97142 -0.88495 -0.82023 -0.79317 -0.78207 -0.75954 -0.74564 -0.71308 -0.68344 -0.65591 -0.60712 -0.59712 -0.57173 -0.54642 -0.53069 -0.51782 -0.48715 -0.46413 -0.43031 -0.42997 -0.42751 -0.41056 -0.39822 -0.39646 -0.38186 -0.37896 -0.36967 -0.36362 -0.35735 -0.34827 -0.34514 -0.33346 -0.31073 -0.30889 -0.27637 -0.27293 -0.26418 -0.26172 -0.25781 -0.25258 -0.23102 -0.22988 -0.22581 -0.12752 -0.10909 -0.08888 -0.07749 -0.06733 -0.06258 -0.04059 0.02279 0.02377 0.02821 0.03666 0.04378 0.04589 0.05620 0.05908 0.06603 0.08400 0.09455 0.10943 0.11274 0.13781 0.14292 0.14765 0.15142 0.15618 0.16994 0.18959 0.19490 0.20936 0.21334 0.22997 0.23331 0.25120 0.25438 0.26205 0.26911 0.27932 0.28314 0.29042 0.31469 0.31998 0.33109 0.33669 0.34249 0.34800 0.35348 0.36161 0.37388 0.37675 0.38649 0.38811 0.39192 0.40353 0.40632 0.41118 0.41438 0.41882 0.42490 0.43219 0.43613 0.44212 0.45203 0.46071 0.46199 0.47460 0.49022 0.50498 0.51438 0.52090 0.53637 0.54619 0.55748 0.55971 0.58523 0.59569 0.60732 0.61629 0.62416 0.65697 0.67044 0.68223 0.72571 0.73556 0.74746 0.76711 0.78795 0.80187 0.84490 0.86376 0.87597 0.89331 0.92643 0.93937 0.96585 0.97780 0.99291 1.02154 1.05880 1.06511 1.07427 1.07878 1.10801 1.20620 1.23695 1.24416 1.27743 1.35242 1.37098 1.47972 1.70019 5.04726 5.09118 5.12463 7.28397 7.58306 8.27514 22.25259 22.32536 22.51105 22.53315 22.55139 22.60672 22.62312 22.64054 22.66650 22.76622 31.30077 31.48856 31.51036 41.55440 191.53878 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 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|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|V|V|V|V|V|V|V|V|V -88.14675 -18.75608 -14.10784 -14.09753 -14.05545 -10.03308 -9.98777 -9.98620 -9.98555 -9.98334 -9.98134 -9.94883 -9.93539 -9.93369 -9.91301 -7.74675 -5.76768 -5.76387 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0.01968 0.02174 -0.05285 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 3 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.21508 0.79213 1.27830 1.06033 1.31646 0.44492 0.28445 0.50411 0.02180 0.01883 0.02250 1.21509 0.78894 1.29449 1.01505 1.34624 0.46605 0.24503 0.54126 0.02281 0.01517 0.01952 0.74117 1.22716 0.97984 1.00644 1.11443 0.87635 1.79651 1.79857 1.79712 0.21064 0.21103 0.21119 0.67933 0.69500 0.67683 0.45045 0.65091 0.60268 1.13253 0.85914 0.97636 0.86177 1.29854 1.03578 1.03861 0.41733 0.31204 0.28287 1.15911 0.83112 0.81808 0.75441 0.95054 1.10341 1.07372 0.11877 0.36441 0.31806 1.15980 0.83019 0.90004 0.73374 0.98975 0.94118 0.97474 0.00213 0.25150 0.24993 1.16079 0.82924 0.97094 0.97402 0.86995 0.86753 0.86184 0.08336 0.28450 0.28123 1.17430 0.81405 0.75481 0.30729 0.82297 0.90976 0.85836 -0.02840 -0.39377 0.12534 1.17444 0.81403 0.76221 0.38361 0.90528 0.90221 0.75828 -0.10765 -0.24637 0.18354 1.17452 0.81383 0.74312 0.73503 0.90482 0.80691 0.81222 0.11785 -0.02511 0.24259 1.17453 0.81385 0.74343 0.73523 0.91723 0.78236 0.82385 0.12649 -0.02491 0.26796 1.17436 0.81400 0.75244 0.54555 0.89775 0.93544 0.79139 0.09191 0.15534 0.21570 1.17436 0.81401 0.75193 0.54533 0.90023 0.93427 0.79184 0.09908 0.13607 0.22282 1.17418 0.81433 0.72372 0.73259 0.86244 0.94133 0.93206 0.13860 0.24763 0.23139 1.17450 0.81408 0.79081 0.21427 0.88415 0.80134 0.81404 0.08970 0.10641 0.10085 1.17441 0.81394 0.77311 0.35215 0.93033 0.83468 0.82074 -0.08140 0.11106 0.06511 1.17443 0.81403 0.75911 0.73556 0.87204 0.84361 0.88459 0.04855 0.25441 0.25361 0.51150 0.23205 0.51147 0.23077 0.48149 0.15916 0.50541 0.24650 0.50933 0.25952 0.50919 0.25851 0.49553 0.18594 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 Br Br S O N N N C C C C C C C C C C H H H H H H H 0.041099 0.030360 0.274367 -0.214989 -0.491623 -0.033002 -0.183397 0.655295 0.470421 -0.325784 -0.360025 -0.373895 -0.369939 -0.798285 0.209848 0.205879 -0.639960 0.256445 0.257763 0.359344 0.248093 0.231146 0.232300 0.318537 0.00000 -1.12712134e+00 -8.57187651e-02 6.89745735e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.8649 -0.2179 0.1753 2.8785 -102.3278 -125.5226 -128.8673 4.3471 -4.7900 2.6244 16.5781 -6.6167 -9.9614 4.3471 -4.7900 2.6244 -156.9240 9.3848 -15.0887 -22.8790 33.1668 -42.6421 -12.7382 3.5556 -3.7186 0.4528 -6557.2185 -1887.0533 -484.9826 89.3338 -14.2943 -1.5335 -89.5476 73.0028 -123.5852 -1462.5664 -1268.0755 -411.6928 -24.0562 12.5083 17.0123 0 -1048.6456575 3.438E-9 8.641E-5 12.3254325,-4.9193904,-7.4060421,3.2319677,-3.5612262,1.9511651 C01 [X(C10H7Br2N3O1S1)] -1.1271213 -0.0857188 0.0689746 @ 0.000021710 0.000051271 -0.000030887 -0.000022495 -0.000049699 -0.000010126 0.000224026 0.000057473 -0.000067503 -0.000079115 0.000147853 -0.000171985 -0.000082594 0.000004705 0.000071904 -0.000165001 -0.000161640 0.000048056 -0.000078350 0.000091170 -0.000016453 -0.000079982 0.000012681 -0.000033786 -0.000019302 0.000025884 0.000010926 0.000137063 -0.000196175 -0.000026071 0.000111054 0.000124249 0.000026630 -0.000060542 0.000042661 0.000000093 -0.000016173 -0.000053688 -0.000011918 -0.000082093 0.000004919 -0.000016885 0.000027084 -0.000151304 0.000299619 0.000124923 0.000184455 -0.000134733 -0.000083185 -0.000137489 0.000085269 0.000003774 0.000010888 0.000002125 -0.000002055 -0.000011523 0.000004499 0.000070901 0.000006586 -0.000019092 0.000007491 -0.000005583 -0.000005854 0.000016657 -0.000014680 0.000002549 0.000017484 0.000012893 0.000000913 0.000008719 0.000004094 -0.000007289 369.99949999999984 AuxInfo=1/0/N:14,12,13,17,9,10,11,16,8,15,1,2,5,6,7,4,3/E:(2,3)(6,7)(11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.2,15.2,16.1/rA:24BrBrSO1NN2N2C3C3C3C3C3C3CC3C3C3HHHHHHH/rB:;;;;;s3s6;s5;;s1s8;s2s8;s9s10;s9s11;s9;s4s5;s6s15;s3s16;s12;s13;s5;s14;s14;s14;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000274294 EM64L-G09RevD.01 12-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C10H7Br2N3OS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 369.99949999999984 0 1 AuxInfo=1/0/N:14,12,13,17,9,10,11,16,8,15,1,2,5,6,7,4,3/E:(2,3)(6,7)(11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.2,15.2,16.1/rA:24BrBrSO1NN2N2C3C3C3C3C3C3CC3C3C3HHHHHHH/rB:;;;;;s3s6;s5;;s1s8;s2s8;s9s10;s9s11;s9;s4s5;s6s15;s3s16;s12;s13;s5;s14;s14;s14;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23930.inp" -scrdir="/scratch/" chk=000274294-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 000274294 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 79 79 32 16 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 78.9183361 78.9183361 31.9720718 15.9949146 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 3 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000346 0.000103 0.145828 0.030760 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.366748e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1129.0308073515 194 438 194 63 63 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 24 24 24 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 0 369.99949999999984 AuxInfo=1/0/N:14,12,13,17,9,10,11,16,8,15,1,2,5,6,7,4,3/E:(2,3)(6,7)(11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.2,15.2,16.1/rA:24BrBrSO1NN2N2C3C3C3C3C3C3CC3C3C3HHHHHHH/rB:;;;;;s3s6;s5;;s1s8;s2s8;s9s10;s9s11;s9;s4s5;s6s15;s3s16;s12;s13;s5;s14;s14;s14;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.849149 0.000000 6.786882 7.022481 0.000000 3.371592 4.709462 4.686962 0.000000 3.209502 3.144376 5.032848 2.356645 0.000000 5.172564 4.749462 2.693540 3.679777 2.790290 0.000000 6.274590 5.781700 2.066291 4.733510 4.057352 1.267190 0.000000 2.935868 2.927840 6.419360 2.905971 1.423051 4.202799 5.467893 0.000000 4.232098 4.243617 9.259197 5.168741 4.302798 7.072857 8.333776 2.879911 0.000000 1.951331 4.238114 7.200641 3.279853 2.496173 5.170977 6.417655 1.422073 2.453569 0.000000 4.237542 1.961395 7.318781 3.939710 2.476204 5.014434 6.236977 1.422163 2.444695 2.416639 0.000000 2.891946 4.759000 8.579489 4.432191 3.785742 6.527874 7.783531 2.473310 1.416464 1.407908 2.797782 0.000000 4.759287 2.907038 8.684056 4.959063 3.776196 6.403494 7.633024 2.480152 1.417303 2.811629 1.405777 2.436281 0.000000 5.428530 5.446723 10.757729 6.542223 5.819390 8.588652 9.848575 4.396643 1.517213 3.845614 3.838873 2.550229 2.550867 0.000000 3.421975 4.069958 4.099742 1.262405 1.395939 2.532873 3.692829 2.483294 5.206401 3.226878 3.553259 4.543881 4.791875 6.685707 0.000000 4.497760 4.796514 2.654788 2.411708 2.414521 1.402416 2.324563 3.772308 6.604924 4.591706 4.740173 5.954853 6.076427 8.104953 1.493588 0.000000 5.365495 6.004714 1.741118 2.968141 3.743145 2.331993 2.604244 5.024684 7.771304 5.713019 6.000495 7.056244 7.300481 9.241234 2.568012 1.397750 0.000000 2.963136 5.852937 9.248035 5.046593 4.660644 7.317976 8.552016 3.455153 2.179110 2.166638 3.891666 1.094007 3.431741 2.760322 5.288217 6.684403 7.701396 0.000000 5.852434 2.986985 9.415525 5.849531 4.644116 7.116396 8.303664 3.462011 2.182596 3.905351 2.168595 3.433328 1.093868 2.765446 5.660273 6.872182 8.091571 4.344998 0.000000 3.921104 3.017325 4.879612 3.234688 1.026073 2.317336 3.526965 2.117345 4.877473 3.261260 2.838797 4.488413 4.187115 6.379469 2.075302 2.501249 3.898377 5.388165 4.935406 0.000000 5.869197 5.855965 11.051744 6.641463 6.272807 9.047037 10.310309 4.879567 2.171260 4.335454 4.323359 3.076329 3.078055 1.106902 6.965947 8.426819 9.464855 3.197756 3.200956 6.933490 0.000000 6.288072 5.432278 11.303662 7.281254 6.318105 9.015775 10.254308 4.920935 2.179475 4.601205 4.102017 3.423769 2.715062 1.103481 7.301724 8.661618 9.858689 3.751444 2.520214 6.745996 1.781394 0.000000 5.389500 6.317643 11.243706 7.026770 6.321064 9.079610 10.335568 4.917270 2.178542 4.100865 4.594573 2.713572 3.423611 1.103517 7.183411 8.598268 9.726260 2.511792 3.757393 6.885284 1.780920 1.787205 0.000000 5.410288 6.491836 2.504187 2.768439 4.207463 3.357303 3.691858 5.317932 7.881062 5.844718 6.319126 7.115564 7.524269 9.291611 2.857404 2.184013 1.090555 7.679027 8.338310 4.584974 9.401504 9.988217 9.765082 0.000000 C10H7Br2N3OS 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 0 369.99949999999984 AuxInfo=1/0/N:14,12,13,17,9,10,11,16,8,15,1,2,5,6,7,4,3/E:(2,3)(6,7)(11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.2,15.2,16.1/rA:24BrBrSO1NN2N2C3C3C3C3C3C3CC3C3C3HHHHHHH/rB:;;;;;s3s6;s5;;s1s8;s2s8;s9s10;s9s11;s9;s4s5;s6s15;s3s16;s12;s13;s5;s14;s14;s14;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.3184638 0.1766929 0.1205295 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= 7021 NPrTT= 34800 LenC2= 6186 LenP2D= 20367. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 194 RedAO= T EigKep= 5.46D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 186 186 186 186 186 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 1 1 -1048.33359881899 -1047.16037087500 1.173227943988 -1048.04288279869 -0.882511923684 -1048.33655996699 -0.293677168305 -1048.58520299930 -0.248643032311 -1048.60213461056 -0.016931611262 -1048.64166633549 -0.039531724922 -1048.64474146490 -0.003075129411 -1048.64557539394 -0.000833929046 -1048.64567077169 -0.000095377747 -1048.64568521061 -0.000014438918 -1048.64568709782 -0.000001887208 -1048.64568716579 -0.000000067971 -1048.64568719549 -0.000000029700 -1048.64568719699 -0.000000001507 -1048.64568719772 -0.000000000725 -1048.64568719781 -0.000000000087 -1048.64568719782 -0.000000000016 -1048.64568719783 -0.000000000004 -1048.64568720 19 1.026847640496e+03 -4.709016032212e+03 1.504491897166e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=182739556. IVT= 134146 IEndB= 134146 NGot= 939524096 MDV= 760491881 LenX= 760491881 LenY= 760453804 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 939523658 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=182612921. 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 1.10D-14 1.33D-09 XBig12= 6.54D+02 8.47D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 1.10D-14 1.33D-09 XBig12= 4.84D+02 4.69D+00. 72 vectors produced by pass 2 Test12= 1.10D-14 1.33D-09 XBig12= 3.40D+00 2.42D-01. 72 vectors produced by pass 3 Test12= 1.10D-14 1.33D-09 XBig12= 7.30D-03 1.53D-02. 64 vectors produced by pass 4 Test12= 1.10D-14 1.33D-09 XBig12= 3.16D-06 1.77D-04. 21 vectors produced by pass 5 Test12= 1.10D-14 1.33D-09 XBig12= 7.17D-10 3.83D-06. 3 vectors produced by pass 6 Test12= 1.10D-14 1.33D-09 XBig12= 1.45D-13 3.75D-08. 1 vectors produced by pass 7 Test12= 1.10D-14 1.33D-09 XBig12= 3.17D-16 1.41D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 377 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 189.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 273.631 -0.426 186.715 -3.295 -12.774 107.233 518.002 -17.051 365.699 21.148 -72.010 259.380 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1452.800S 2018-03-12T12:07:37.000+01:00 -88.14674 -18.75609 -14.10784 -14.09753 -14.05545 -10.03308 -9.98777 -9.98620 -9.98555 -9.98334 -9.98134 -9.94883 -9.93540 -9.93369 -9.91302 -7.74674 -5.76767 -5.76386 -5.76014 -1.01100 -0.97142 -0.88495 -0.82023 -0.79317 -0.78207 -0.75954 -0.74564 -0.71308 -0.68344 -0.65592 -0.60712 -0.59712 -0.57173 -0.54642 -0.53069 -0.51782 -0.48715 -0.46413 -0.43031 -0.42997 -0.42751 -0.41057 -0.39822 -0.39646 -0.38187 -0.37896 -0.36967 -0.36362 -0.35736 -0.34827 -0.34514 -0.33346 -0.31073 -0.30889 -0.27638 -0.27294 -0.26418 -0.26172 -0.25781 -0.25258 -0.23103 -0.22989 -0.22581 -0.12752 -0.10909 -0.08888 -0.07749 -0.06733 -0.06258 -0.04059 0.02280 0.02382 0.02821 0.03680 0.04382 0.04596 0.05624 0.05918 0.06604 0.08401 0.09456 0.10944 0.11275 0.13780 0.14292 0.14765 0.15142 0.15618 0.16994 0.18959 0.19490 0.20935 0.21337 0.22995 0.23331 0.25121 0.25438 0.26207 0.26911 0.27934 0.28314 0.29036 0.31467 0.32002 0.33109 0.33669 0.34248 0.34799 0.35348 0.36161 0.37388 0.37676 0.38649 0.38812 0.39193 0.40351 0.40633 0.41118 0.41439 0.41882 0.42489 0.43218 0.43613 0.44213 0.45201 0.46070 0.46197 0.47457 0.49021 0.50497 0.51438 0.52090 0.53637 0.54619 0.55748 0.55971 0.58523 0.59569 0.60732 0.61626 0.62417 0.65697 0.67044 0.68223 0.72569 0.73554 0.74747 0.76711 0.78796 0.80190 0.84490 0.86374 0.87597 0.89332 0.92642 0.93938 0.96585 0.97780 0.99291 1.02155 1.05880 1.06513 1.07428 1.07876 1.10801 1.20621 1.23695 1.24416 1.27742 1.35242 1.37097 1.47975 1.70019 5.04723 5.09121 5.12464 7.28398 7.58305 8.27512 22.25259 22.32536 22.51105 22.53315 22.55139 22.60672 22.62312 22.64054 22.66650 22.76621 31.30077 31.48856 31.51037 41.55439 191.53880 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 Br Br S O N N N C C C C C C C C C C H H H H H H H 0.040998 0.030367 0.274398 -0.214990 -0.491666 -0.032975 -0.183396 0.655105 0.470420 -0.325608 -0.359982 -0.374016 -0.369835 -0.798298 0.209962 0.205777 -0.639915 0.256462 0.257761 0.359360 0.248101 0.231159 0.232299 0.318513 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 16 17 Br Br S O N N N C C C C C C C C C C 0.040998 0.030367 0.274398 -0.214990 -0.132306 -0.032975 -0.183396 0.655105 0.470420 -0.325608 -0.359982 -0.117554 -0.112074 -0.086739 0.209962 0.205777 -0.321403 0.00000 -1.12971927e+00 5.95881544e-02 -5.02024110e-02 2.73630837e+02 -4.25936942e-01 1.86714573e+02 -3.29531271e+00 -1.27740201e+01 1.07232704e+02 -35.4757 -1.6551 -0.0012 -0.0007 0.0005 1.5553 4.6620 25.3389 33.6635 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 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 -35.2935 25.3386 33.6611 34.5927 78.4044 82.9640 109.9426 140.5927 167.5871 177.2173 178.7202 200.2626 234.1212 276.8706 292.4343 304.4798 349.4813 373.2039 443.7394 450.4441 505.7165 508.7737 521.2909 557.8356 595.7974 617.6385 652.3390 703.7601 714.7450 737.0573 756.4563 842.3177 845.7672 858.8076 861.9049 893.6794 896.6219 913.6952 1004.4606 1038.4216 1047.2349 1073.7324 1187.7193 1198.3678 1217.0288 1244.3925 1281.5077 1343.1703 1379.3127 1399.1150 1433.1019 1443.9415 1465.1621 1472.1500 1473.3292 1489.4227 1546.2792 1597.9837 1622.8939 2982.9611 3066.4138 3094.7239 3158.4876 3163.4751 3224.0749 3483.2423 1.0136 18.2828 7.0408 9.2924 13.0874 13.5352 20.1187 7.7737 6.9224 5.8545 5.1346 4.3557 10.8508 7.8147 11.2262 14.6440 6.3648 4.1204 6.7103 8.3037 5.1656 6.0587 3.8228 3.2401 1.9912 3.1347 9.6259 5.0745 7.9200 6.0552 7.1331 6.0960 6.7129 1.3792 1.3752 5.7621 1.4330 5.2209 1.3921 2.8833 1.6397 2.0048 2.2909 1.8006 1.9236 5.5769 2.9712 5.0620 3.3476 1.2137 4.5840 4.9288 1.2243 2.9342 1.2481 2.5324 5.1980 7.3761 8.0473 1.0386 1.0953 1.1001 1.0924 1.0930 1.0934 1.0770 0.0007 0.0069 0.0047 0.0066 0.0474 0.0549 0.1433 0.0905 0.1145 0.1083 0.0966 0.1029 0.3504 0.3530 0.5656 0.7999 0.4580 0.3381 0.7785 0.9927 0.7784 0.9240 0.6121 0.5940 0.4165 0.7045 2.4134 1.4808 2.3838 1.9381 2.4049 2.5483 2.8292 0.5993 0.6019 2.7114 0.6787 2.5680 0.8275 1.8318 1.0595 1.3618 1.9041 1.5236 1.6787 5.0881 2.8749 5.3806 3.7524 1.3998 5.5468 6.0547 1.5485 3.7466 1.5963 3.3100 7.3226 11.0975 12.4876 5.4450 6.0679 6.2079 6.4206 6.4448 6.6964 7.6989 0.4859 0.3995 0.7123 0.3790 4.3454 0.8714 1.9999 5.7771 5.2917 1.1897 0.4535 1.9895 12.4174 4.3110 3.9855 30.3841 1.9958 1.0765 0.8867 0.6430 3.5049 3.2558 1.2688 11.2033 39.7723 29.2743 2.4417 25.1360 70.4006 47.9812 50.9243 2.2416 61.1643 30.0902 21.4472 1.5126 0.8200 35.6919 5.5827 10.9753 10.5645 1.1190 51.4214 28.8258 1.9752 3.4561 29.7746 27.4829 29.6451 11.8655 109.3557 65.3757 75.3268 49.5620 40.8861 396.8162 61.1000 52.7917 117.5811 25.2507 17.1342 14.4008 1.9369 3.7156 15.2168 41.6382 35 35 16 8 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.60 0.00 -0.05 -0.26 -0.51 0.08 -0.27 0.48 0.00 -0.01 0.00 0.18 0.11 0.03 -0.17 0.09 0.07 0.01 -0.37 -0.11 -0.04 0.26 0.13 0.00 0.14 0.06 0.03 -0.16 -0.06 0.05 -0.36 -0.14 0.00 0.09 0.02 -0.01 -0.08 -0.10 0.06 0.05 -0.01 -0.07 0.04 0.00 0.06 -0.04 -0.08 -0.08 -0.04 -0.06 -0.02 -0.17 -0.18 -0.02 0.15 0.08 0.00 -0.01 0.02 -0.02 -0.10 0.00 0.12 -0.06 -0.11 -0.13 -0.08 -0.07 0.01 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