Gaussian 09 GINC-KIMIK2075 CBGUSER 000290328 EM64L-G09RevD.01 12-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 211.98039999999992 0 1 AuxInfo=1/0/N:9,7,11,8,10,6,1,5,4,2,3/CRV:4.3,5.3,10.1,11.1/rA:20BrO1O1NNCCC3CC3CHHHHHHHHH/rB:;;;;s4;s6;s2s5s6;s6;s3s4s5;s1s7;s7;s7;s4;s9;s9;s9;s5;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32162.inp" -scrdir="/scratch/" chk=000290328.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 000290328 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 79 16 16 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 9 9 9 11 11 11 8 10 6 10 14 8 10 18 7 8 9 11 12 13 15 16 17 19 20 1.9669 1.2012 1.2055 1.4934 1.4073 1.0086 1.4182 1.4424 1.0168 1.5409 1.5725 1.5225 1.5184 1.115 1.1139 1.0967 1.1011 1.0994 1.1039 1.1042 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 10 8 8 10 4 4 4 7 7 8 6 6 6 11 11 12 2 2 5 6 6 6 15 15 16 3 3 4 1 1 1 7 7 19 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 10 14 14 10 18 18 7 8 9 8 9 9 11 12 13 12 13 13 5 6 6 15 16 17 16 17 17 4 5 5 7 19 20 19 20 20 113.151 122.5088 123.436 112.5702 124.8309 122.5929 111.4182 101.7068 111.6743 108.3865 113.8006 109.0879 112.9742 108.4792 109.5676 110.5378 109.9112 105.0599 124.8566 128.7747 106.3687 112.3187 111.0484 112.1681 107.2491 106.8555 106.883 127.8675 125.999 106.1288 110.3546 106.3829 106.395 112.2223 112.3952 108.7523 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 14 14 14 6 6 14 14 10 10 18 18 8 8 18 18 4 4 4 8 8 8 9 9 9 4 4 7 7 9 9 4 4 4 7 7 7 8 8 8 6 6 6 12 12 12 13 13 13 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 10 10 10 10 8 8 8 8 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 7 8 9 7 8 9 3 5 3 5 2 6 2 6 3 4 3 4 11 12 13 11 12 13 11 12 13 2 5 2 5 2 5 15 16 17 15 16 17 15 16 17 1 19 20 1 19 20 1 19 20 -118.0648 -2.7681 113.4459 72.4822 -172.2212 -56.0072 -178.0614 2.6987 -8.721 172.0391 179.6862 -0.2794 0.5681 -179.3975 179.3128 -1.4289 -1.5464 177.712 -68.1774 168.9042 54.7288 -179.2817 57.8 -56.3755 59.1679 -63.7504 -177.9259 -178.2202 1.7435 -60.7124 119.2513 63.6919 -116.3444 65.1835 -174.7216 -55.1957 -62.029 58.0659 177.5919 176.811 -63.0941 56.4319 -178.3329 63.207 -59.746 -56.5665 -175.0266 62.0205 58.9521 -59.508 177.5391 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 117 120 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 20 20 20 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= 3486 NPrTT= 17448 LenC2= 3384 LenP2D= 12176. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 129 RedAO= T EigKep= 2.27D-03 NBF= 129 NBsUse= 129 1.00D-06 EigRej= -1.00D+00 NBFU= 129 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00231 0.00418 0.00468 0.00510 0.00634 0.01028 0.01284 0.01350 0.03527 0.03760 0.04139 0.04770 0.05099 0.05608 0.05748 0.05757 0.06585 0.08065 0.08441 0.12092 0.12270 0.14356 0.15700 0.15802 0.15979 0.16002 0.16011 0.16086 0.16666 0.18286 0.22073 0.22316 0.23763 0.24960 0.25539 0.26883 0.28680 0.29850 0.31322 0.31538 0.32048 0.32243 0.33229 0.33308 0.33637 0.33827 0.34651 0.37054 0.41004 0.42774 0.45025 0.46973 0.83388 1.02515 RFO step: Lambda=-6.87177706D-07. 1 2 3 0.00210697 0.00000521 0.00000000 0.00001068 0.00000923 0.00000923 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 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 3.83611 2.36699 2.36587 2.79816 2.62675 1.92387 2.63612 2.71084 1.92802 2.95723 2.95026 2.92719 2.89277 2.08779 2.08854 2.08648 2.08484 2.08488 2.08148 2.07801 1.99161 2.17832 2.10730 1.97818 2.17728 2.12769 1.96857 1.76473 1.96120 1.87605 1.97029 1.90891 1.97622 1.88003 1.89547 1.92538 1.90837 1.87543 2.22630 2.20077 1.85611 1.94293 1.91502 1.92950 1.89833 1.88555 1.89137 2.25066 2.19863 1.83389 1.92139 1.82110 1.82098 1.97305 1.98197 1.93211 -2.01339 -0.01495 2.01857 1.24513 -3.03961 -1.00610 -3.11720 0.02180 -0.08728 3.05172 -3.13475 0.01144 -0.00149 -3.13848 3.11864 -0.02046 -0.01489 3.12919 -1.20040 2.94895 0.92282 -3.13044 1.01891 -1.00723 1.04613 -1.08771 -3.11384 -3.13535 0.00173 -1.06870 2.06838 1.07619 -2.06992 1.13369 -3.04724 -0.96216 -1.11664 0.98561 3.07069 3.07878 -1.10215 0.98293 3.11669 1.08784 -1.13223 -1.05813 -3.08698 0.97613 1.00073 -1.02812 3.03500 -0.00003 -0.00015 -0.00021 -0.00008 0.00001 0.00016 0.00009 0.00008 0.00012 0.00004 -0.00001 -0.00008 0.00007 -0.00002 -0.00003 0.00013 0.00010 0.00009 0.00006 0.00003 0.00010 -0.00008 -0.00001 0.00008 -0.00002 -0.00006 0.00000 0.00003 -0.00003 -0.00003 0.00003 0.00001 0.00009 -0.00001 -0.00006 -0.00004 0.00002 0.00000 0.00010 -0.00001 -0.00008 0.00006 0.00002 -0.00003 -0.00003 -0.00002 0.00000 0.00009 0.00004 -0.00012 0.00006 -0.00005 -0.00003 0.00005 0.00001 -0.00005 0.00003 0.00001 0.00003 -0.00004 -0.00006 -0.00004 0.00001 -0.00002 0.00007 0.00004 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00002 0.00000 0.00000 0.00004 -0.00002 -0.00002 0.00002 -0.00003 -0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00014 -0.00054 -0.00068 0.00029 0.00012 -0.00019 0.00028 0.00043 -0.00011 0.00018 -0.00006 -0.00040 -0.00025 0.00015 0.00010 -0.00018 -0.00005 -0.00011 0.00002 -0.00003 0.00000 0.00025 0.00030 -0.00004 0.00042 -0.00037 -0.00022 0.00009 0.00003 0.00008 -0.00013 0.00020 0.00010 -0.00022 -0.00007 0.00027 0.00034 -0.00046 -0.00003 0.00004 0.00003 0.00009 0.00005 0.00027 0.00004 -0.00017 -0.00029 0.00006 -0.00001 -0.00004 -0.00004 -0.00006 -0.00014 0.00025 0.00010 -0.00015 0.00080 0.00085 0.00115 -0.00378 -0.00373 -0.00344 -0.00101 -0.00105 0.00339 0.00335 0.00003 -0.00031 0.00002 -0.00032 0.00079 0.00083 0.00080 0.00083 -0.00018 -0.00042 0.00027 -0.00022 -0.00047 0.00023 -0.00044 -0.00069 0.00001 -0.00063 -0.00030 -0.00080 -0.00047 -0.00080 -0.00046 -0.00011 0.00002 -0.00013 0.00028 0.00042 0.00026 0.00013 0.00027 0.00011 -0.00130 -0.00135 -0.00144 -0.00132 -0.00137 -0.00147 -0.00151 -0.00156 -0.00165 0.00004 0.00013 0.00009 -0.00054 -0.00019 0.00039 -0.00014 0.00010 0.00031 0.00017 -0.00008 -0.00009 0.00013 -0.00014 -0.00013 0.00043 0.00030 0.00031 0.00014 0.00010 0.00040 0.00002 0.00032 0.00032 -0.00012 -0.00020 0.00015 0.00004 -0.00016 -0.00017 0.00001 0.00014 0.00033 -0.00003 -0.00016 -0.00049 0.00028 0.00006 0.00041 -0.00015 -0.00026 0.00021 0.00008 -0.00032 -0.00007 0.00000 0.00010 0.00039 0.00006 -0.00045 0.00023 -0.00022 -0.00006 0.00028 0.00000 -0.00028 0.00229 0.00216 0.00228 -0.00500 -0.00512 -0.00501 -0.00087 -0.00214 0.00607 0.00480 -0.00026 0.00015 -0.00051 -0.00010 -0.00004 0.00117 0.00020 0.00142 -0.00202 -0.00160 -0.00156 -0.00204 -0.00161 -0.00158 -0.00210 -0.00168 -0.00164 -0.00091 -0.00131 -0.00079 -0.00119 -0.00081 -0.00121 0.00040 0.00050 0.00047 0.00032 0.00043 0.00040 0.00044 0.00054 0.00052 -0.00010 -0.00015 -0.00001 -0.00026 -0.00031 -0.00018 -0.00031 -0.00037 -0.00023 -0.00009 -0.00041 -0.00059 -0.00024 -0.00006 0.00019 0.00014 0.00052 0.00020 0.00035 -0.00014 -0.00049 -0.00012 0.00001 -0.00004 0.00025 0.00025 0.00020 0.00016 0.00007 0.00037 0.00021 0.00056 0.00027 0.00030 -0.00057 -0.00007 0.00013 -0.00013 -0.00010 -0.00012 0.00034 0.00042 -0.00025 -0.00023 -0.00022 0.00063 -0.00040 0.00037 -0.00013 -0.00024 0.00029 0.00013 -0.00005 -0.00003 -0.00017 -0.00019 0.00043 0.00004 -0.00048 0.00019 -0.00028 -0.00020 0.00053 0.00011 -0.00043 0.00309 0.00302 0.00343 -0.00879 -0.00887 -0.00845 -0.00188 -0.00319 0.00945 0.00813 -0.00023 -0.00016 -0.00049 -0.00042 0.00074 0.00200 0.00099 0.00225 -0.00220 -0.00202 -0.00129 -0.00226 -0.00208 -0.00135 -0.00255 -0.00236 -0.00164 -0.00154 -0.00161 -0.00160 -0.00167 -0.00160 -0.00167 0.00029 0.00052 0.00034 0.00060 0.00084 0.00066 0.00058 0.00082 0.00063 -0.00139 -0.00150 -0.00145 -0.00159 -0.00169 -0.00164 -0.00183 -0.00193 -0.00189 3.83601 2.36658 2.36528 2.79792 2.62669 1.92406 2.63626 2.71136 1.92822 2.95758 2.95012 2.92669 2.89265 2.08780 2.08851 2.08673 2.08509 2.08508 2.08164 2.07808 1.99198 2.17853 2.10787 1.97845 2.17759 2.12712 1.96850 1.76487 1.96107 1.87594 1.97017 1.90925 1.97665 1.87977 1.89523 1.92516 1.90900 1.87503 2.22666 2.20064 1.85587 1.94322 1.91515 1.92945 1.89830 1.88538 1.89118 2.25110 2.19867 1.83341 1.92158 1.82082 1.82078 1.97358 1.98208 1.93168 -2.01030 -0.01193 2.02200 1.23633 -3.04848 -1.01455 -3.11908 0.01861 -0.07784 3.05985 -3.13498 0.01128 -0.00198 -3.13890 3.11938 -0.01846 -0.01390 3.13144 -1.20259 2.94693 0.92153 -3.13270 1.01683 -1.00858 1.04358 -1.09007 -3.11548 -3.13689 0.00012 -1.07030 2.06672 1.07458 -2.07159 1.13397 -3.04671 -0.96182 -1.11604 0.98646 3.07135 3.07935 -1.10134 0.98356 3.11530 1.08635 -1.13368 -1.05972 -3.08867 0.97448 0.99891 -1.03005 3.03311 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000212 0.000054 0.009402 0.002107 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.671513e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 9 9 9 11 11 11 8 10 6 10 14 8 10 18 7 8 9 11 12 13 15 16 17 19 20 2.03 1.2526 1.252 1.4807 1.39 1.0181 1.395 1.4345 1.0203 1.5649 1.5612 1.549 1.5308 1.1048 1.1052 1.1041 1.1032 1.1033 1.1015 1.0996 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 6 6 10 8 8 10 4 4 4 7 7 8 6 6 6 11 11 12 2 2 5 6 6 6 15 15 16 3 3 4 1 1 1 7 7 19 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 10 14 14 10 18 18 7 8 9 8 9 9 11 12 13 12 13 13 5 6 6 15 16 17 16 17 17 4 5 5 7 19 20 19 20 20 114.1106 124.8083 120.7394 113.3413 124.7492 121.9078 112.7907 101.1117 112.3686 107.4896 112.889 109.3727 113.2293 107.7176 108.6023 110.3159 109.3416 107.4541 127.5574 126.0947 106.3473 111.3215 109.7225 110.5523 108.7663 108.0341 108.3674 128.9534 125.9721 105.0743 110.0875 104.3411 104.3347 113.0475 113.5588 110.7018 -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 = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-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|-DE/DX = 0.0001|-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 10 10 10 14 14 14 6 6 14 14 10 10 18 18 8 8 18 18 4 4 4 8 8 8 9 9 9 4 4 7 7 9 9 4 4 4 7 7 7 8 8 8 6 6 6 12 12 12 13 13 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 6 6 6 6 6 6 10 10 10 10 8 8 8 8 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 7 8 9 7 8 9 3 5 3 5 2 6 2 6 3 4 3 4 11 12 13 11 12 13 11 12 13 2 5 2 5 2 5 15 16 17 15 16 17 15 16 17 1 19 20 1 19 20 1 19 -115.3589 -0.8563 115.6554 71.3404 -174.157 -57.6453 -178.6024 1.2492 -5.0009 174.8507 -179.6082 0.6555 -0.0853 -179.8216 178.6851 -1.1722 -0.853 179.2896 -68.7776 168.9625 52.8736 -179.361 58.3791 -57.7098 59.9387 -62.3211 -178.41 -179.6424 0.0989 -61.2318 118.5096 61.661 -118.5976 64.9555 -174.594 -55.1278 -63.979 56.4715 175.9377 176.4009 -63.1486 56.3175 178.5734 62.3288 -64.872 -60.6265 -176.8711 55.928 57.3379 -58.9067 -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 = 0.0001|-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 = 0.0|-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 0 211.98039999999992 AuxInfo=1/0/N:9,7,11,8,10,6,1,5,4,2,3/CRV:4.3,5.3,10.1,11.1/rA:20BrO1O1NNCCC3CC3CHHHHHHHHH/rB:;;;;s4;s6;s2s5s6;s6;s3s4s5;s1s7;s7;s7;s4;s9;s9;s9;s5;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 5.773058 0.000000 6.931802 4.628547 0.000000 4.898218 3.557917 2.348734 0.000000 6.241455 2.324103 2.361787 2.277889 0.000000 4.301925 2.506345 3.588966 1.493439 2.396045 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0.28322 -0.01670 -0.19225 0.46075 -0.36589 0.32532 0.00312 -0.11191 -0.16002 -0.12248 -0.17882 0.32925 -0.06774 -0.93199 0.73354 -1.27393 -0.07970 -0.54737 -1.50875 0.20873 0.26904 -0.17271 -0.38406 -1.34098 -0.61213 1.87315 0.22858 0.79862 -0.16881 0.03501 0.08627 -0.12545 -0.04566 -0.04220 -0.11780 0.10946 -0.07206 0.03627 -0.03544 -0.03931 -0.00095 0.00655 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 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 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 1.21299 0.77140 1.06878 1.36811 1.22405 0.28731 0.55031 0.42110 0.02423 0.02463 0.02256 1.13244 0.85921 0.97571 0.82557 1.26241 1.07693 1.07349 0.41504 0.19730 0.34620 1.13244 0.85925 0.97424 0.81841 1.15883 1.14417 1.11486 0.31543 0.29066 0.38268 1.15912 0.83121 0.81472 0.74023 0.98984 0.98581 1.14459 0.19461 0.17459 0.40190 1.15919 0.83110 0.83083 0.71769 1.01754 0.98346 1.11136 0.22190 0.13928 0.41658 1.17440 0.81395 0.73543 0.51615 0.88031 0.77213 0.90115 0.01233 -0.06286 0.02435 1.17428 0.81415 0.72548 0.62293 0.84491 0.92686 0.89925 0.03127 0.15355 0.14152 1.17452 0.81396 0.79244 0.22566 0.84666 0.86973 0.78005 0.11322 0.08878 0.14554 1.17419 0.81428 0.72417 0.70851 0.93888 0.92874 0.86751 0.23625 0.21322 0.13251 1.17445 0.81445 0.79228 0.11028 0.85856 0.85468 0.80199 0.13393 0.12278 0.16380 1.17437 0.81417 0.71969 0.83306 0.78410 0.95177 0.88138 0.12697 0.26182 0.20015 0.50396 0.23803 0.50646 0.24537 0.49313 0.18808 0.51345 0.26601 0.50731 0.24120 0.50996 0.24408 0.48355 0.16643 0.51088 0.20946 0.51119 0.20018 -0.6541 0.0542 -2.5151 2.5994 -85.9014 -85.7462 -70.3152 6.1728 5.0029 0.0600 -5.2472 -5.0919 10.3391 6.1728 5.0029 0.0600 168.2706 2.1567 -17.2163 21.0142 40.9538 -2.4616 46.2933 3.5692 -19.2623 -0.7702 -2716.2462 -692.6529 -374.9113 -16.4950 114.5810 -57.2652 4.2621 97.4292 13.1967 -597.0116 -462.9764 -165.9964 16.9062 27.7180 -22.6034 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.98039999999992 AuxInfo=1/0/N:9,7,11,8,10,6,1,5,4,2,3/CRV:4.3,5.3,10.1,11.1/rA:20BrO1O1NNCCC3CC3CHHHHHHHHH/rB:;;;;s4;s6;s2s5s6;s6;s3s4s5;s1s7;s7;s7;s4;s9;s9;s9;s5;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 5.801534 0.000000 7.002730 4.718655 0.000000 4.988292 3.571578 2.384892 0.000000 6.253941 2.375919 2.394809 2.242128 0.000000 4.390835 2.512038 3.625597 1.480724 2.368393 0.000000 2.932352 3.076972 4.644424 2.537056 3.435580 1.564899 0.000000 5.432326 1.252557 3.560124 2.349672 1.394975 1.561210 2.520866 0.000000 4.999854 3.109385 4.614802 2.517478 3.448056 1.549000 2.594985 2.537940 0.000000 6.078990 3.573800 1.251965 1.390015 1.434514 2.409617 3.508089 2.364212 3.492075 0.000000 2.029980 4.536810 5.391447 3.157844 4.706002 2.584933 1.530789 3.917049 3.111802 4.404608 0.000000 3.096900 2.778723 5.495183 3.451873 3.891581 2.172974 1.104809 2.701844 2.831387 4.295911 2.176762 0.000000 3.050462 3.302362 4.405148 2.727617 3.319354 2.184911 1.105210 2.709999 3.531584 3.392270 2.164597 1.781735 0.000000 4.991838 4.540008 2.700482 1.018068 3.211361 2.224869 3.021097 3.343048 2.915266 2.101249 3.147748 4.028819 3.260294 0.000000 4.743805 4.156279 5.053368 2.839108 4.307397 2.205039 2.895584 3.513331 1.104120 4.044134 2.828639 3.268380 3.890411 2.852156 0.000000 5.044271 2.904153 5.520262 3.458230 3.980003 2.184027 2.811361 2.795638 1.103250 4.334181 3.420533 2.600269 3.808746 3.946970 1.794436 0.000000 6.071696 3.344957 4.409728 2.752048 3.374518 2.194653 3.548761 2.751690 1.103269 3.417542 4.136601 3.810874 4.360172 3.153841 1.786201 1.789260 0.000000 7.119640 2.744374 2.713199 3.214014 1.020263 3.360871 4.341891 2.146938 4.362036 2.155442 5.672881 4.693267 4.109511 4.141080 5.272606 4.800137 4.173452 0.000000 2.538058 5.143486 4.967363 2.919464 4.797425 2.897223 2.208342 4.302565 3.530502 4.173312 1.101474 3.114433 2.538292 2.605184 3.112199 4.108858 4.405911 5.771644 0.000000 2.536800 4.844409 6.006203 3.652741 5.250379 2.923727 2.213169 4.328846 2.865575 4.983805 1.099636 2.541676 3.106835 3.569618 2.323359 3.040508 3.905901 6.240873 1.810741 0.000000 1.4505967 0.3215117 0.2977434 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= 127 127 127 127 127 MxSgAt= 20 MxSgA2= 20. 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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= 3486 NPrTT= 17448 LenC2= 3383 LenP2D= 12143. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 129 RedAO= T EigKep= 2.20D-03 NBF= 129 NBsUse= 129 1.00D-06 EigRej= -1.00D+00 NBFU= 129 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= 127 127 127 127 127 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 1 1 -506.497321969959 -506.329050398745 0.168271571215 -506.690656825200 -0.361606426455 -506.774356125564 -0.083699300364 -506.785776177933 -0.011420052369 -506.788771188892 -0.002995010959 -506.788907010669 -0.000135821778 -506.788924498107 -0.000017487438 -506.788926946420 -0.000002448313 -506.788927201373 -0.000000254953 -506.788927233795 -0.000000032422 -506.788927235373 -0.000000001578 -506.788927235599 -0.000000000226 -506.788927235615 -0.000000000016 -506.788927235631 -0.000000000016 -506.788927236 15 4.960016933755e+02 -2.392474166443e+03 7.825785300947e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=36326801. IVT= 70061 IEndB= 70061 NGot= 402653184 MDV= 367424819 LenX= 367424819 LenY= 367407737 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= 8385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -2.57344479e-01 2.13212055e-02 -9.89528684e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 35 8 8 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.014272242 -0.001152549 0.008271804 -0.013361444 0.073075037 0.018540290 0.046931692 -0.051663748 0.003267885 0.007565653 0.023758217 0.010521562 -0.019810189 -0.006442873 -0.011404375 0.013067836 -0.008195322 0.006810523 -0.002386985 0.010827662 0.014587315 0.020582018 -0.074585083 -0.014993516 -0.002086610 0.009042220 -0.011103944 -0.045934642 0.044296078 -0.004254434 0.007950877 -0.003495241 -0.014166012 0.000862274 -0.004366643 -0.003274594 0.000046241 -0.000358622 -0.005451236 0.001168304 -0.008673300 -0.003501891 -0.003196810 -0.004025495 -0.002136160 -0.001275255 0.002127167 0.002053329 0.003944135 -0.001078543 0.000649403 0.002441779 0.000593755 0.001179391 -0.000894803 0.000433082 0.001535651 -0.001341830 -0.000115799 0.002869010 0.074585083 0.019979356 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -506.799058600974 -506.799101400965 -0.000042799991 -506.799078596298 0.000022804667 -506.799108699987 -0.000030103689 -506.799109563432 -0.000000863445 -506.799109602556 -0.000000039125 -506.799109606506 -0.000000003949 -506.799109606992 -0.000000000486 -506.799109607023 -0.000000000031 -506.799109607033 -0.000000000010 -506.799109607 10 4.956355639353e+02 -2.383525859281e+03 7.782914562777e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=36326801. IVT= 70061 IEndB= 70061 NGot= 402653184 MDV= 367424819 LenX= 367424819 LenY= 367407737 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= 8385 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 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 -18.776286 -18.763460 -14.067332 -14.053232 -10.057925 -10.039276 -9.997949 -9.972961 -9.936379 -9.922884 -1.004132 -0.978839 -0.916054 -0.850075 -0.777119 -0.741118 -0.680246 -0.641092 -0.612737 -0.592046 -0.557234 -0.490468 -0.478450 -0.457050 -0.453349 -0.428059 -0.399869 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-0.03940 -0.04155 0.00107 0.00646 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 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 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 1.21438 0.76922 1.07719 1.36436 1.20721 0.31455 0.55871 0.42184 0.02413 0.02597 0.02303 1.13254 0.85913 0.97844 0.85141 1.25421 1.03759 1.08028 0.42902 0.21677 0.36825 1.13253 0.85917 0.97769 0.84234 1.13375 1.12387 1.12120 0.32934 0.30849 0.39843 1.15911 0.83121 0.81551 0.73643 0.99728 0.99243 1.13741 0.18960 0.17241 0.39106 1.15917 0.83110 0.83212 0.71055 1.02617 0.98610 1.10905 0.21746 0.12314 0.40228 1.17442 0.81396 0.73535 0.52108 0.87711 0.76925 0.89728 0.01364 -0.06113 0.04073 1.17430 0.81416 0.72728 0.62543 0.83360 0.93357 0.89753 0.02618 0.15244 0.13777 1.17455 0.81401 0.79109 0.23664 0.83991 0.86308 0.77748 0.11768 0.07725 0.15268 1.17423 0.81430 0.72460 0.71413 0.93597 0.92420 0.85573 0.22964 0.20600 0.13263 1.17449 0.81445 0.79331 0.12229 0.85364 0.84492 0.79730 0.13293 0.12294 0.17338 1.17444 0.81416 0.72393 0.82839 0.77487 0.95159 0.85968 0.14248 0.25447 0.20342 0.50712 0.22960 0.50961 0.24579 0.48798 0.18499 0.51042 0.27180 0.50596 0.24202 0.50859 0.25032 0.48126 0.16277 0.51127 0.21083 0.51199 0.19625 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Br O O N N C C C C C C H H H H H H H H H -0.000588 -0.207621 -0.226823 -0.422441 -0.397147 0.218320 -0.322252 0.155619 -0.711419 0.170351 -0.727428 0.263278 0.244600 0.327025 0.217784 0.252022 0.241088 0.355970 0.277895 0.291767 0.00000 -2.45557127e-01 -3.71060139e-02 -1.05464937e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.6241 -0.0943 -2.6807 2.7540 -86.9900 -86.7598 -70.5991 6.3518 5.4619 0.2226 -5.5404 -5.3101 10.8505 6.3518 5.4619 0.2226 169.5634 2.7560 -20.4561 19.8558 44.1712 -6.0063 46.8322 4.1693 -21.2626 -0.1705 -2778.7335 -715.5863 -395.1950 -15.5209 138.1388 -59.1776 13.2055 114.6828 21.2089 -610.6489 -471.0136 -172.5344 20.3316 32.8101 -22.6384 0 -506.7991096 7.465E-9 1.206E-4 -4.1191242,-3.9479648,8.0670889,4.7224035,4.060819,0.1655294 C01 [X(C6H9Br1N2O2)] -0.2455571 -0.037106 -1.0546494 @ 0.000012256 -0.000003091 -0.000040473 -0.000017591 -0.000138252 -0.000074715 -0.000115559 0.000176807 -0.000028173 0.000168793 0.000392620 -0.000104196 -0.000186606 -0.000049321 -0.000082684 0.000108842 -0.000035873 -0.000040093 0.000013452 -0.000043626 -0.000009543 -0.000057272 0.000296424 0.000133330 0.000034487 -0.000117726 0.000206645 0.000185488 -0.000429807 0.000107408 -0.000069906 0.000095809 0.000121108 -0.000000615 -0.000012504 -0.000000465 0.000026045 0.000062220 -0.000017607 -0.000154364 -0.000162437 0.000037239 -0.000073967 -0.000053157 -0.000106100 -0.000030825 0.000089474 -0.000017874 0.000091128 -0.000009725 -0.000042444 0.000112637 0.000013691 0.000048938 -0.000029654 -0.000056653 -0.000043693 -0.000016767 -0.000014873 -0.000046610 211.98039999999992 AuxInfo=1/0/N:9,7,11,8,10,6,1,5,4,2,3/CRV:4.3,5.3,10.1,11.1/rA:20BrO1O1NNCCC3CC3CHHHHHHHHH/rB:;;;;s4;s6;s2s5s6;s6;s3s4s5;s1s7;s7;s7;s4;s9;s9;s9;s5;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000290328 EM64L-G09RevD.01 12-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C6H9BrN2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 211.98039999999992 0 1 AuxInfo=1/0/N:9,7,11,8,10,6,1,5,4,2,3/CRV:4.3,5.3,10.1,11.1/rA:20BrO1O1NNCCC3CC3CHHHHHHHHH/rB:;;;;s4;s6;s2s5s6;s6;s3s4s5;s1s7;s7;s7;s4;s9;s9;s9;s5;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32591.inp" -scrdir="/scratch/" chk=000290328-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 000290328 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 79 16 16 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000498 0.000132 0.075522 0.020012 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.067229e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 602.7997765963 129 295 129 41 41 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 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.98039999999992 AuxInfo=1/0/N:9,7,11,8,10,6,1,5,4,2,3/CRV:4.3,5.3,10.1,11.1/rA:20BrO1O1NNCCC3CC3CHHHHHHHHH/rB:;;;;s4;s6;s2s5s6;s6;s3s4s5;s1s7;s7;s7;s4;s9;s9;s9;s5;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 5.801533 0.000000 7.002729 4.718654 0.000000 4.988292 3.571578 2.384891 0.000000 6.253941 2.375919 2.394809 2.242128 0.000000 4.390835 2.512037 3.625596 1.480725 2.368392 0.000000 2.932352 3.076971 4.644423 2.537056 3.435580 1.564899 0.000000 5.432325 1.252557 3.560123 2.349672 1.394975 1.561209 2.520866 0.000000 4.999854 3.109386 4.614802 2.517479 3.448056 1.549000 2.594985 2.537940 0.000000 6.078989 3.573799 1.251965 1.390015 1.434514 2.409617 3.508089 2.364211 3.492075 0.000000 2.029980 4.536809 5.391446 3.157844 4.706001 2.584933 1.530789 3.917049 3.111801 4.404608 0.000000 3.096900 2.778722 5.495182 3.451873 3.891581 2.172974 1.104809 2.701843 2.831387 4.295911 2.176762 0.000000 3.050462 3.302361 4.405148 2.727617 3.319354 2.184911 1.105210 2.709999 3.531584 3.392269 2.164597 1.781735 0.000000 4.991837 4.540008 2.700482 1.018068 3.211361 2.224869 3.021097 3.343047 2.915265 2.101250 3.147748 4.028819 3.260294 0.000000 4.743805 4.156279 5.053368 2.839109 4.307397 2.205040 2.895585 3.513331 1.104119 4.044134 2.828639 3.268380 3.890412 2.852157 0.000000 5.044271 2.904153 5.520262 3.458231 3.980003 2.184027 2.811361 2.795638 1.103250 4.334181 3.420533 2.600268 3.808746 3.946970 1.794436 0.000000 6.071696 3.344957 4.409727 2.752048 3.374517 2.194653 3.548761 2.751689 1.103269 3.417541 4.136600 3.810873 4.360172 3.153841 1.786202 1.789261 0.000000 7.119639 2.744374 2.713198 3.214014 1.020263 3.360870 4.341891 2.146939 4.362037 2.155442 5.672880 4.693267 4.109511 4.141081 5.272606 4.800137 4.173452 0.000000 2.538058 5.143485 4.967364 2.919465 4.797425 2.897224 2.208342 4.302565 3.530502 4.173312 1.101474 3.114433 2.538293 2.605184 3.112199 4.108858 4.405911 5.771644 0.000000 2.536801 4.844408 6.006203 3.652742 5.250379 2.923727 2.213170 4.328845 2.865574 4.983805 1.099636 2.541675 3.106836 3.569618 2.323358 3.040508 3.905901 6.240873 1.810741 0.000000 C6H9BrN2O2 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 0 211.98039999999992 AuxInfo=1/0/N:9,7,11,8,10,6,1,5,4,2,3/CRV:4.3,5.3,10.1,11.1/rA:20BrO1O1NNCCC3CC3CHHHHHHHHH/rB:;;;;s4;s6;s2s5s6;s6;s3s4s5;s1s7;s7;s7;s4;s9;s9;s9;s5;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;; 1.4505970 0.3215117 0.2977435 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= 3486 NPrTT= 17448 LenC2= 3383 LenP2D= 12143. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 129 RedAO= T EigKep= 2.20D-03 NBF= 129 NBsUse= 129 1.00D-06 EigRej= -1.00D+00 NBFU= 129 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= 127 127 127 127 127 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 1 1 -506.502616064092 -506.235683954956 0.266932109136 -506.669893301585 -0.434209346629 -506.784545748694 -0.114652447109 -506.794647921569 -0.010102172875 -506.798734449251 -0.004086527682 -506.799051547479 -0.000317098228 -506.799090440634 -0.000038893155 -506.799096572692 -0.000006132058 -506.799097334300 -0.000000761608 -506.799097419889 -0.000000085589 -506.799097424842 -0.000000004953 -506.799097425557 -0.000000000715 -506.799097425604 -0.000000000047 -506.799097425602 0.000000000002 -506.799097426 15 4.956357517805e+02 -2.383526279760e+03 7.782916539572e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=36327013. IVT= 70273 IEndB= 70273 NGot= 402653184 MDV= 367424607 LenX= 367424607 LenY= 367407525 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= 8385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 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= 402652851 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=36262857. 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= 8385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 62 vectors produced by pass 0 Test12= 5.73D-15 1.59D-09 XBig12= 1.56D+02 6.15D+00. AX will form 62 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 5.73D-15 1.59D-09 XBig12= 5.46D+01 1.59D+00. 60 vectors produced by pass 2 Test12= 5.73D-15 1.59D-09 XBig12= 2.01D-01 5.14D-02. 60 vectors produced by pass 3 Test12= 5.73D-15 1.59D-09 XBig12= 1.76D-04 1.38D-03. 39 vectors produced by pass 4 Test12= 5.73D-15 1.59D-09 XBig12= 2.21D-08 1.74D-05. 4 vectors produced by pass 5 Test12= 5.73D-15 1.59D-09 XBig12= 2.60D-12 1.68D-07. 2 vectors produced by pass 6 Test12= 5.73D-15 1.59D-09 XBig12= 5.75D-16 2.53D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 287 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 97.27 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 125.840 9.457 91.491 0.106 -2.749 74.489 194.478 32.701 183.796 -1.382 -11.991 121.505 (Enter /mnt/data/applications/G09/g09/l716.exe) PT630.500S 2018-04-12T12:32:39.000+02:00 -18.77628 -18.76346 -14.06734 -14.05323 -10.05792 -10.03928 -9.99794 -9.97296 -9.93637 -9.92287 -1.00413 -0.97884 -0.91605 -0.85008 -0.77711 -0.74111 -0.68024 -0.64109 -0.61274 -0.59205 -0.55723 -0.49047 -0.47845 -0.45705 -0.45334 -0.42805 -0.39987 -0.39455 -0.38658 -0.37797 -0.36885 -0.35991 -0.35849 -0.34297 -0.33191 -0.26551 -0.25669 -0.25489 -0.25210 -0.24437 -0.23184 -0.08036 -0.06437 -0.00933 0.02447 0.03053 0.03676 0.04708 0.06272 0.07748 0.08682 0.09360 0.10270 0.12069 0.12359 0.13390 0.14265 0.14564 0.16384 0.16956 0.18580 0.19149 0.20134 0.21561 0.23117 0.24024 0.25484 0.26746 0.27481 0.28829 0.31162 0.33570 0.34786 0.35571 0.36310 0.36687 0.38274 0.39302 0.41190 0.43712 0.45125 0.45601 0.46387 0.47215 0.48595 0.51170 0.53033 0.55811 0.56715 0.59146 0.65211 0.65850 0.69235 0.75987 0.76732 0.77141 0.77892 0.79879 0.84051 0.86147 0.87984 0.89788 0.92897 0.96278 0.96773 1.02595 1.03869 1.07452 1.09775 1.09878 1.13986 1.19239 1.23490 1.30081 1.35863 1.46114 1.62440 1.69671 6.53243 22.33170 22.40602 22.51398 22.55866 22.60765 22.62898 31.41644 31.48769 41.51598 41.53417 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 Br O O N N C C C C C C H H H H H H H H H -0.000587 -0.207618 -0.226856 -0.422397 -0.397093 0.218483 -0.322314 0.155550 -0.711476 0.170365 -0.727406 0.263272 0.244588 0.327014 0.217775 0.252005 0.241083 0.355984 0.277880 0.291747 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 Br O O N N C C C C C C -0.000587 -0.207618 -0.226856 -0.095382 -0.041109 0.218483 0.185546 0.155550 -0.000612 0.170365 -0.157779 0.00000 1.08719155e-01 7.67328250e-02 1.07520762e+00 1.25839688e+02 9.45746255e+00 9.14907826e+01 1.06425066e-01 -2.74863526e+00 7.44893991e+01 -11.1082 -10.2280 -5.3244 0.0004 0.0006 0.0007 40.0382 68.9255 87.4205 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 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 40.0248 68.9017 87.4181 110.6925 156.3478 180.6331 207.5498 233.4692 279.5296 310.7806 383.9181 445.2722 457.5511 563.6387 603.5243 606.3553 649.8032 653.2145 698.5898 736.8606 752.5011 769.6297 902.1167 943.3742 945.6486 977.2408 1051.9047 1070.5003 1112.7174 1164.9894 1194.2911 1216.8474 1243.3394 1296.6849 1303.3887 1313.8888 1334.1686 1362.4545 1389.7096 1448.5939 1462.7429 1469.3864 1478.8061 1682.1653 1723.6974 2994.9035 3015.1541 3049.9919 3078.6118 3093.0510 3105.6545 3137.2302 3588.9069 3605.2993 8.3643 2.2797 6.4441 3.6295 7.0988 4.7741 1.5394 2.0551 4.1567 2.6674 7.2508 3.4753 1.2140 5.1617 4.4474 9.2249 1.2512 3.8008 8.7749 6.2548 2.2829 1.4649 2.2805 2.2678 1.6609 2.2392 2.8433 1.6195 2.7750 2.8899 1.9960 1.6985 1.7255 1.3434 2.3090 2.1570 1.6248 1.6536 1.2228 1.1053 1.0868 1.0581 1.0561 8.4358 9.5679 1.0354 1.0601 1.0567 1.1035 1.1002 1.1008 1.1105 1.0803 1.0799 0.0079 0.0064 0.0290 0.0262 0.1022 0.0918 0.0391 0.0660 0.1914 0.1518 0.6297 0.4060 0.1497 0.9661 0.9544 1.9983 0.3113 0.9555 2.5231 2.0009 0.7616 0.5112 1.0935 1.1891 0.8751 1.2599 1.8536 1.0934 2.0244 2.3108 1.6774 1.4818 1.5716 1.3308 2.3112 2.1939 1.7041 1.8085 1.3914 1.3666 1.3700 1.3460 1.3608 14.0642 16.7491 5.4718 5.6785 5.7917 6.1619 6.2017 6.2554 6.4396 8.1979 8.2703 1.0993 0.6192 1.1263 2.5304 0.7941 1.1191 1.8128 2.9138 12.1445 0.2384 12.8795 2.0546 133.5490 16.4971 1.0917 17.8851 148.9398 4.7237 3.1661 55.1695 12.2834 24.4029 10.1314 3.1420 5.6739 22.1507 3.4119 4.6524 12.8905 20.2879 1.9282 50.5308 110.2061 25.4672 136.4882 32.3614 69.8690 11.0685 17.3747 2.7323 5.7847 7.6241 15.2960 547.0008 395.1090 13.8761 2.7105 19.0568 4.2259 22.5455 13.7098 11.1521 77.8138 36.1170 35 8 8 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.08 0.11 0.04 0.16 -0.07 -0.08 -0.34 0.14 0.15 -0.09 -0.10 -0.07 -0.12 0.06 0.07 0.02 -0.14 -0.07 0.01 -0.20 -0.09 0.04 -0.05 -0.04 0.08 -0.16 -0.06 -0.20 0.04 0.06 0.02 -0.18 -0.08 0.01 -0.21 -0.12 -0.01 -0.23 -0.07 -0.14 -0.12 -0.07 0.00 -0.25 -0.06 0.20 -0.19 -0.03 0.07 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