Gaussian 09 GINC-KIMIK2075 CBGUSER 000275844 EM64L-G09RevD.01 19-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 213.97309999999993 0 1 AuxInfo=1/0/N:11,10,9,8,7,6,1,5,3,4,2/E:(9,10)/CRV:9.1,10.1/rA:21BrOO1O1NCCCCCCHHHHHHHHHH/rB:;;;s2s3s4;s2;s1s6;s6;s7;s8;s9s10;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-731.inp" -scrdir="/scratch/" chk=000275844.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 000275844 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 79 16 16 16 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 15.9949146 15.9949146 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 1.0078250 3 0 0 0 2 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 2 2 3 4 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 7 5 6 5 5 7 8 12 9 13 10 14 15 11 16 17 11 18 19 20 21 1.9821 1.4416 1.4591 1.2017 1.1945 1.5368 1.5293 1.1154 1.5207 1.1155 1.5355 1.1086 1.1074 1.5393 1.109 1.1083 1.5365 1.1077 1.1083 1.1074 1.1079 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 5 2 2 3 2 2 2 7 7 8 1 1 1 6 6 9 6 6 6 10 10 14 7 7 7 11 11 16 8 8 8 11 11 18 9 9 9 10 10 20 2 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 6 3 4 4 7 8 12 8 12 12 6 9 13 9 13 13 10 14 15 14 15 15 11 16 17 16 17 17 11 18 19 18 19 19 10 20 21 20 21 21 114.5389 115.6928 111.237 132.6822 105.6701 105.8541 109.6124 110.6103 112.8135 111.8543 106.8657 113.1013 104.3528 110.4448 110.5529 111.2937 108.9252 110.3311 110.1415 111.0382 110.9397 105.4378 108.9359 111.0237 110.7521 110.3241 110.264 105.5159 112.3688 109.3879 109.717 109.6509 109.7336 105.7684 112.3253 109.3898 109.7054 109.659 109.7453 105.8069 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 6 6 5 5 5 4 2 2 2 8 8 8 12 12 12 2 2 2 7 7 7 12 12 12 1 1 1 6 6 6 13 13 13 6 6 6 14 14 14 15 15 15 7 7 7 16 16 16 17 17 17 8 8 8 18 18 18 19 19 19 2 2 2 2 2 3 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 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 5 5 6 6 6 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 3 4 7 8 12 2 1 9 13 1 9 13 1 9 13 10 14 15 10 14 15 10 14 15 11 16 17 11 16 17 11 16 17 11 18 19 11 18 19 11 18 19 10 20 21 10 20 21 10 20 21 9 20 21 9 20 21 9 20 21 -39.1023 147.1301 -83.2221 159.4087 38.6119 -172.0882 60.2667 -176.327 -52.7072 174.3859 -62.2079 61.4119 -59.4821 63.9242 -172.456 172.2604 50.1358 -65.8576 58.2575 -63.867 -179.8604 -68.409 169.4664 53.473 178.4342 56.7493 -60.1288 58.722 -62.9628 -179.841 -64.4683 173.8468 56.9686 -54.249 -176.2773 68.1186 67.4468 -54.5815 -170.1856 -175.6456 62.3261 -53.2781 -54.78 -176.7907 67.5645 67.329 -54.6817 -170.3265 -176.5139 61.4754 -54.1695 53.7014 175.5589 -68.6205 175.5802 -62.5622 53.2584 -68.6568 53.2007 169.0214 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 126 126 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3655 NPrTT= 18201 LenC2= 3511 LenP2D= 12598. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 131 RedAO= T EigKep= 1.90D-03 NBF= 131 NBsUse= 131 1.00D-06 EigRej= -1.00D+00 NBFU= 131 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00223 0.00492 0.00545 0.00614 0.01503 0.01909 0.02010 0.03783 0.04090 0.04120 0.04685 0.04743 0.04818 0.04944 0.05383 0.05475 0.05679 0.05969 0.06221 0.07524 0.07799 0.07999 0.08028 0.08044 0.08548 0.09057 0.09912 0.11957 0.12498 0.15155 0.15362 0.16968 0.18260 0.21717 0.24303 0.24970 0.26521 0.27326 0.27985 0.28737 0.29024 0.29570 0.30235 0.32009 0.32342 0.32720 0.32754 0.32776 0.32801 0.32828 0.32841 0.32876 0.32890 0.35655 0.47871 0.81200 1.06359 RFO step: Lambda=-3.94594773D-07. 1 2 0.00037543 0.00000036 0.00000042 0.00000036 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 3.86673 2.89650 2.81910 2.39506 2.37070 2.90231 2.92474 2.08880 2.90775 2.08488 2.92479 2.09218 2.08820 2.93261 2.09187 2.08651 2.92007 2.08953 2.09545 2.08961 2.09517 2.00084 2.05691 1.94694 2.27914 1.89181 1.86685 1.89768 1.94234 1.92743 1.93568 1.91895 1.90892 1.79990 1.94740 1.92790 1.95518 1.93817 1.89871 1.89498 1.91786 1.94025 1.87216 1.92973 1.90629 1.90780 1.91390 1.93457 1.87043 1.93402 1.90882 1.91512 1.92922 1.91064 1.86474 1.93590 1.90280 1.91508 1.93006 1.91286 1.86581 -0.08756 3.07294 -2.10495 2.08219 -0.00913 -3.11844 1.14184 -3.02016 -0.83315 -3.09308 -0.97190 1.21511 -0.93530 1.18588 -2.91029 3.02656 0.91372 -1.11834 0.96320 -1.14964 3.10148 -1.18988 2.98046 0.94840 3.10713 0.99958 -1.04179 0.98014 -1.12741 3.11440 -1.19166 2.98398 0.94261 -0.97140 -3.10245 1.14058 1.13015 -1.00091 -3.04106 -3.08324 1.06889 -0.97126 -0.98650 -3.11580 1.12945 1.11651 -1.01279 -3.05073 -3.10501 1.04888 -0.98906 0.98547 3.09878 -1.13178 3.10456 -1.06532 0.98730 -1.12915 0.98415 3.03678 0.00003 -0.00031 0.00009 0.00015 0.00007 -0.00007 0.00005 -0.00002 0.00005 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00005 0.00000 -0.00001 0.00000 -0.00001 0.00010 0.00007 0.00001 -0.00008 -0.00008 0.00006 -0.00001 0.00003 0.00001 -0.00001 -0.00005 0.00004 0.00001 -0.00001 0.00002 -0.00002 -0.00001 0.00001 -0.00001 -0.00002 0.00003 0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00002 0.00000 -0.00001 0.00000 0.00002 0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00002 0.00001 0.00004 0.00002 0.00000 -0.00001 -0.00005 -0.00003 -0.00004 0.00000 0.00002 0.00000 0.00000 0.00002 0.00001 -0.00004 -0.00002 -0.00002 0.00000 0.00002 0.00002 -0.00002 0.00000 0.00000 -0.00004 -0.00003 -0.00002 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00039 -0.00083 0.00028 0.00012 0.00002 -0.00029 0.00036 -0.00002 0.00023 0.00000 -0.00002 0.00003 -0.00005 -0.00010 0.00008 -0.00004 0.00007 0.00000 -0.00002 -0.00001 -0.00003 0.00050 0.00020 0.00010 -0.00029 0.00015 0.00011 -0.00025 -0.00006 0.00011 -0.00006 0.00017 -0.00003 0.00012 -0.00023 0.00022 -0.00022 -0.00001 -0.00009 -0.00010 -0.00009 0.00021 0.00008 0.00003 -0.00017 0.00001 -0.00002 0.00018 -0.00003 -0.00017 0.00001 0.00012 0.00008 -0.00009 0.00006 -0.00014 -0.00004 0.00011 0.00002 0.00002 0.00004 0.00118 0.00054 0.00005 -0.00002 0.00013 -0.00078 -0.00028 -0.00035 -0.00064 -0.00009 -0.00016 -0.00045 -0.00014 -0.00020 -0.00050 0.00045 0.00063 0.00064 0.00024 0.00042 0.00043 0.00018 0.00036 0.00038 0.00043 0.00055 0.00068 0.00037 0.00049 0.00063 0.00043 0.00055 0.00068 -0.00016 -0.00015 -0.00030 -0.00033 -0.00033 -0.00048 -0.00016 -0.00016 -0.00031 -0.00040 -0.00030 -0.00039 -0.00061 -0.00051 -0.00061 -0.00056 -0.00046 -0.00055 0.00024 0.00011 0.00019 0.00020 0.00007 0.00015 0.00026 0.00013 0.00021 0.00035 -0.00079 0.00019 0.00019 0.00011 -0.00003 -0.00010 -0.00005 0.00013 -0.00006 -0.00001 -0.00001 0.00001 0.00003 -0.00003 0.00000 0.00009 -0.00002 -0.00002 0.00001 -0.00001 0.00000 0.00019 0.00004 -0.00024 -0.00039 0.00016 -0.00017 0.00032 0.00004 0.00003 -0.00012 0.00019 0.00010 -0.00002 0.00003 -0.00017 -0.00015 0.00007 -0.00001 -0.00003 0.00010 0.00003 0.00007 0.00002 -0.00010 -0.00003 0.00006 -0.00001 0.00001 0.00004 0.00004 0.00002 -0.00010 -0.00003 0.00006 0.00012 0.00002 0.00003 -0.00018 -0.00005 -0.00015 0.00029 -0.00085 -0.00110 -0.00113 0.00053 -0.00002 0.00013 -0.00009 0.00011 0.00026 0.00004 0.00041 0.00056 0.00034 -0.00024 -0.00015 -0.00022 -0.00003 0.00006 -0.00001 -0.00034 -0.00025 -0.00032 -0.00048 -0.00049 -0.00043 -0.00045 -0.00046 -0.00040 -0.00034 -0.00035 -0.00029 -0.00003 -0.00009 -0.00011 -0.00007 -0.00013 -0.00015 0.00002 -0.00004 -0.00006 0.00017 0.00001 -0.00001 0.00021 0.00005 0.00003 0.00021 0.00005 0.00003 0.00010 0.00031 0.00016 0.00017 0.00039 0.00024 0.00010 0.00031 0.00016 -0.00004 -0.00162 0.00047 0.00032 0.00013 -0.00033 0.00026 -0.00007 0.00036 -0.00006 -0.00003 0.00001 -0.00004 -0.00008 0.00005 -0.00004 0.00016 -0.00002 -0.00004 0.00000 -0.00004 0.00051 0.00039 0.00014 -0.00053 -0.00025 0.00027 -0.00042 0.00025 0.00016 -0.00003 0.00005 0.00017 0.00022 -0.00025 0.00025 -0.00040 -0.00016 -0.00002 -0.00012 -0.00013 0.00032 0.00011 0.00010 -0.00016 -0.00009 -0.00006 0.00024 -0.00005 -0.00015 0.00006 0.00016 0.00010 -0.00019 0.00003 -0.00009 0.00008 0.00012 0.00005 -0.00016 -0.00001 0.00103 0.00083 -0.00080 -0.00111 -0.00100 -0.00025 -0.00030 -0.00022 -0.00073 0.00002 0.00010 -0.00041 0.00027 0.00036 -0.00016 0.00021 0.00048 0.00043 0.00021 0.00048 0.00042 -0.00015 0.00012 0.00006 -0.00006 0.00005 0.00025 -0.00008 0.00003 0.00023 0.00009 0.00020 0.00039 -0.00019 -0.00025 -0.00041 -0.00040 -0.00046 -0.00063 -0.00015 -0.00020 -0.00037 -0.00023 -0.00029 -0.00040 -0.00040 -0.00046 -0.00057 -0.00034 -0.00041 -0.00052 0.00034 0.00042 0.00035 0.00038 0.00046 0.00038 0.00036 0.00044 0.00037 3.86669 2.89488 2.81957 2.39538 2.37084 2.90198 2.92500 2.08874 2.90811 2.08482 2.92476 2.09220 2.08816 2.93253 2.09192 2.08647 2.92023 2.08951 2.09541 2.08961 2.09513 2.00135 2.05730 1.94708 2.27861 1.89157 1.86711 1.89726 1.94260 1.92759 1.93565 1.91901 1.90908 1.80011 1.94715 1.92814 1.95478 1.93801 1.89869 1.89487 1.91773 1.94057 1.87227 1.92983 1.90613 1.90771 1.91385 1.93481 1.87039 1.93387 1.90887 1.91528 1.92932 1.91045 1.86478 1.93582 1.90288 1.91520 1.93011 1.91270 1.86580 -0.08654 3.07377 -2.10574 2.08108 -0.01013 -3.11869 1.14154 -3.02038 -0.83388 -3.09307 -0.97180 1.21470 -0.93503 1.18624 -2.91045 3.02678 0.91420 -1.11791 0.96341 -1.14916 3.10191 -1.19003 2.98058 0.94846 3.10707 0.99963 -1.04154 0.98006 -1.12738 3.11464 -1.19157 2.98418 0.94300 -0.97158 -3.10269 1.14017 1.12975 -1.00136 -3.04169 -3.08339 1.06869 -0.97163 -0.98673 -3.11609 1.12904 1.11611 -1.01325 -3.05131 -3.10535 1.04847 -0.98958 0.98581 3.09920 -1.13143 3.10493 -1.06487 0.98769 -1.12879 0.98460 3.03715 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000314 0.000041 0.001718 0.000375 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.038785e-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 1 2 2 3 4 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 7 5 6 5 5 7 8 12 9 13 10 14 15 11 16 17 11 18 19 20 21 2.0462 1.5328 1.4918 1.2674 1.2545 1.5358 1.5477 1.1053 1.5387 1.1033 1.5477 1.1071 1.105 1.5519 1.107 1.1041 1.5452 1.1057 1.1089 1.1058 1.1087 -DE/DX = 0.0|-DE/DX = -0.0003|-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 = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 5 2 2 3 2 2 2 7 7 8 1 1 1 6 6 9 6 6 6 10 10 14 7 7 7 11 11 16 8 8 8 11 11 18 9 9 9 10 10 20 2 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 6 3 4 4 7 8 12 8 12 12 6 9 13 9 13 13 10 14 15 14 15 15 11 16 17 16 17 17 11 18 19 18 19 19 10 20 21 20 21 21 114.6398 117.8525 111.5514 130.5849 108.3928 106.9625 108.729 111.2881 110.4338 110.9061 109.948 109.3728 103.1264 111.5779 110.4603 112.0236 111.0488 108.7883 108.5745 109.8851 111.1684 107.267 110.5656 109.2224 109.3088 109.6585 110.8426 107.1679 110.8114 109.3671 109.7284 110.5364 109.4715 106.8418 110.9191 109.0221 109.7262 110.5843 109.5986 106.903 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 6 6 5 5 5 4 2 2 2 8 8 8 12 12 12 2 2 2 7 7 7 12 12 12 1 1 1 6 6 6 13 13 13 6 6 6 14 14 14 15 15 15 7 7 7 16 16 16 17 17 17 8 8 8 18 18 18 19 19 2 2 2 2 2 3 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 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 5 5 6 6 6 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 3 4 7 8 12 2 1 9 13 1 9 13 1 9 13 10 14 15 10 14 15 10 14 15 11 16 17 11 16 17 11 16 17 11 18 19 11 18 19 11 18 19 10 20 21 10 20 21 10 20 21 9 20 21 9 20 21 9 20 -5.0169 176.0664 -120.6045 119.301 -0.5232 -178.6733 65.4226 -173.0426 -47.7359 -177.2207 -55.6858 69.6209 -53.5889 67.9459 -166.7473 173.4093 52.3524 -64.0762 55.1875 -65.8694 177.702 -68.1751 170.7681 54.3395 178.0252 57.2716 -59.6902 56.1576 -64.5959 178.4422 -68.277 170.9694 54.0076 -55.6568 -177.7572 65.3505 64.7526 -57.3477 -174.24 -176.6566 61.243 -55.6493 -56.5222 -178.5221 64.7124 63.9713 -58.0286 -174.794 -177.9039 60.0963 -56.6692 56.4634 177.5469 -64.8463 177.878 -61.0386 56.5683 -64.6957 56.3878 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 213.97309999999993 AuxInfo=1/0/N:11,10,9,8,7,6,1,5,3,4,2/E:(9,10)/CRV:9.1,10.1/rA:21BrOO1O1NCCCCCCHHHHHHHHHH/rB:;;;s2s3s4;s2;s1s6;s6;s7;s8;s9s10;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 3.034482 0.000000 3.008241 2.241537 0.000000 3.177062 2.179979 2.194809 0.000000 2.762974 1.441575 1.201747 1.194460 0.000000 2.838631 1.459088 2.702057 3.411021 2.440122 0.000000 1.982063 2.387886 3.489685 3.784834 3.092939 1.536804 0.000000 4.251394 2.384696 4.009110 4.561310 3.691085 1.529276 2.520920 0.000000 2.933624 3.749794 4.604367 5.257871 4.464827 2.511333 1.520660 2.994996 0.000000 4.786300 3.742341 5.038943 5.855434 4.914722 2.493934 2.928559 1.535515 2.554787 0.000000 4.310254 4.209114 5.476026 6.091047 5.266677 2.924805 2.490152 2.552331 1.539253 1.536500 0.000000 3.024550 2.113176 2.296829 3.717790 2.566288 1.115375 2.221500 2.202871 2.837545 2.835593 3.387355 0.000000 2.503820 2.584684 4.150790 3.858662 3.454913 2.193129 1.115507 2.791754 2.188329 3.335174 2.788813 3.138631 0.000000 4.568058 2.555469 4.585088 4.619185 3.989843 2.178455 2.803845 1.108571 3.438722 2.192921 2.881523 3.113748 2.614878 0.000000 5.010895 2.681364 4.074979 4.785985 3.882353 2.175164 3.485872 1.107408 3.995135 2.190796 3.514213 2.506136 3.802882 1.763195 0.000000 3.097621 4.123943 4.462473 5.539381 4.615413 2.796177 2.179970 3.431447 1.108991 2.872767 2.187454 2.667182 3.112940 4.133480 4.253417 0.000000 3.123706 4.558617 5.371097 5.808946 5.165649 3.483686 2.176043 3.998985 1.108333 3.512166 2.186192 3.850828 2.520980 4.267244 5.043575 1.765181 0.000000 5.832882 4.541556 5.997604 6.704584 5.814759 3.457988 3.915359 2.171219 3.506623 1.107739 2.175470 3.849663 4.126600 2.490947 2.538341 3.881658 4.340172 0.000000 5.013210 4.139065 4.966572 6.173495 5.107295 2.800414 3.402175 2.175888 2.874308 1.108318 2.176965 2.688684 4.072675 3.100101 2.486321 2.751082 3.879465 1.767122 0.000000 5.103694 5.262552 6.348838 7.122963 6.256678 3.912191 3.452857 3.503402 2.174278 2.175331 1.107413 4.185614 3.807378 3.890460 4.343295 2.484011 2.526374 2.525640 2.466953 0.000000 4.651579 4.433022 6.021051 6.260895 5.600814 3.396032 2.793202 2.872284 2.178732 2.176828 1.107933 4.113853 2.632688 2.761719 3.883895 3.096597 2.484776 2.467337 3.087554 1.767005 0.000000 1.1990700 0.6721844 0.4754470 -9.96987 -9.92190 -9.92064 -9.91662 -9.91635 -1.22138 -1.05319 -0.99136 -0.80308 -0.75159 -0.71396 -0.68266 -0.61827 -0.57652 -0.55134 -0.53455 -0.53332 -0.51619 -0.47281 -0.45151 -0.43131 -0.42407 -0.39957 -0.38250 -0.37420 -0.36414 -0.34223 -0.33148 -0.31526 -0.30483 -0.30373 -0.30176 -0.28828 -0.27992 -0.25671 -0.24766 -0.24290 -0.10811 -0.04965 -0.00640 0.03209 0.04755 0.05321 0.07127 0.08734 0.09383 0.10477 0.11313 0.11432 0.12753 0.14574 0.15563 0.16423 0.16944 0.17954 0.18144 0.19187 0.19310 0.20056 0.22763 0.23223 0.27055 0.27981 0.28861 0.29773 0.31059 0.31667 0.33398 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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 -18.82684 -18.82451 -18.82326 -14.26858 -9.98416 -9.96987 -9.92190 -9.92064 -9.91662 -9.91635 -1.22138 -1.05319 -0.99136 -0.80308 -0.75159 -0.71396 -0.68266 -0.61827 -0.57652 -0.55134 -0.53455 -0.53332 -0.51619 -0.47281 -0.45151 -0.43131 -0.42407 -0.39957 -0.38250 -0.37420 -0.36414 -0.34223 -0.33148 -0.31526 -0.30483 -0.30373 -0.30176 -0.28828 -0.27992 -0.25671 -0.24766 -0.24290 -0.10811 -0.04965 -0.00640 0.03209 0.04755 0.05321 0.07127 0.08734 0.09383 0.10477 0.11313 0.11432 0.12753 0.14574 0.15563 0.16423 0.16944 0.17954 0.18144 0.19187 0.19310 0.20056 0.22763 0.23223 0.27055 0.27981 0.28861 0.29773 0.31059 0.31667 0.33398 0.35060 0.37660 0.37928 0.39560 0.40500 0.41114 0.42385 0.43581 0.44512 0.45665 0.46497 0.47491 0.48309 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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 21 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 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 O 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|21 H 1S|2S 1.21369 0.76892 1.30442 1.02940 1.34204 0.45956 0.24649 0.50989 0.03731 0.02745 0.02974 1.13258 0.85896 0.96668 0.93344 1.03638 1.11541 1.21224 0.23918 0.30864 0.37933 1.13261 0.85889 0.98815 0.88309 1.20502 1.23453 0.91569 0.36771 0.37625 0.14686 1.13262 0.85886 0.99055 0.88914 1.08654 1.10213 1.16050 0.28584 0.30068 0.28430 1.15961 0.83065 0.93140 0.41619 0.99610 0.97514 0.97689 0.23125 0.22762 0.11695 1.17445 0.81395 0.74938 0.53601 0.72053 0.90346 0.93071 -0.00812 0.03597 0.14329 1.17450 0.81396 0.72667 0.75895 0.88833 0.73350 0.93092 0.11368 0.11362 0.30372 1.17426 0.81420 0.72428 0.63241 0.89099 0.86018 0.92522 0.10957 0.12279 0.20253 1.17427 0.81421 0.72400 0.62252 0.85936 0.89127 0.92148 0.05774 0.09498 0.18072 1.17427 0.81429 0.72227 0.61885 0.85168 0.90249 0.91248 0.06259 0.15514 0.18774 1.17428 0.81427 0.72321 0.62519 0.90179 0.84782 0.91479 0.16152 0.05073 0.20270 0.50486 0.20478 0.50485 0.18804 0.50955 0.26226 0.51081 0.25421 0.50989 0.26049 0.51076 0.25372 0.51342 0.26622 0.51307 0.27705 0.51300 0.26591 0.51301 0.27804 4.1767 3.5743 -0.0874 5.4980 -76.5246 -76.9986 -76.0118 -1.7297 1.5256 -0.1403 -0.0129 -0.4869 0.4999 -1.7297 1.5256 -0.1403 2.9441 93.2898 5.9617 -4.2188 38.9084 -2.1578 3.0844 31.7685 -1.1294 -1.1023 -1397.0717 -1120.1863 -213.9112 -247.8134 -12.4757 -202.5314 -3.5870 -24.2450 -19.7392 -437.0531 -284.8422 -231.0791 -3.8719 0.8330 -79.0896 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 213.97309999999993 AuxInfo=1/0/N:11,10,9,8,7,6,1,5,3,4,2/E:(9,10)/CRV:9.1,10.1/rA:21BrOO1O1NCCCCCCHHHHHHHHHH/rB:;;;s2s3s4;s2;s1s6;s6;s7;s8;s9s10;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 3.279265 0.000000 3.911716 2.402263 0.000000 4.501285 2.309949 2.291065 0.000000 3.756389 1.532759 1.267410 1.254523 0.000000 2.947877 1.491802 2.759019 3.632912 2.545865 0.000000 2.046185 2.455633 3.885176 4.538917 3.601784 1.535838 0.000000 4.374573 2.442963 3.802422 4.558055 3.580478 1.547705 2.545620 0.000000 2.939951 3.832753 4.928586 5.962094 4.911733 2.542570 1.538715 2.982536 0.000000 4.862212 3.829238 4.869612 5.983545 4.902372 2.551775 2.975922 1.547730 2.551169 0.000000 4.367535 4.290442 5.586215 6.566921 5.521160 2.975750 2.540389 2.546109 1.551870 1.545237 0.000000 3.044801 2.122782 2.187592 3.747089 2.509788 1.105348 2.183108 2.199569 2.862793 2.878155 3.442565 0.000000 2.535634 2.612814 4.542776 4.678156 3.968227 2.181885 1.103271 2.877018 2.204093 3.453409 2.880103 3.090267 0.000000 4.723740 2.604021 4.483204 4.720442 3.964768 2.173682 2.825056 1.107136 3.400726 2.187897 2.829266 3.096036 2.713845 0.000000 5.115458 2.697827 3.584599 4.403331 3.471836 2.169340 3.489827 1.105026 3.978342 2.202669 3.514096 2.483007 3.865946 1.781324 0.000000 3.050125 4.200137 4.730841 6.142482 4.995009 2.818240 2.171314 3.389017 1.106968 2.824898 2.188494 2.692634 3.101312 4.075007 4.202580 0.000000 3.074299 4.618069 5.806064 6.683724 5.719278 3.492148 2.170323 3.983565 1.104134 3.515280 2.201528 3.855585 2.500027 4.224311 5.023718 1.779335 0.000000 5.927136 4.614817 5.722883 6.718529 5.707763 3.505447 3.977573 2.180174 3.515630 1.105732 2.192983 3.877453 4.283482 2.499761 2.543183 3.838310 4.365663 0.000000 4.995207 4.209224 4.679997 6.177308 4.998696 2.838724 3.391563 2.187170 2.827453 1.108865 2.181664 2.721978 4.124732 3.101529 2.514940 2.649716 3.838153 1.778400 0.000000 5.118543 5.354114 6.455372 7.603530 6.514123 3.978529 3.492225 3.510984 2.179370 2.193624 1.105775 4.272842 3.876222 3.842950 4.365929 2.499047 2.528967 2.548911 2.504620 0.000000 4.720127 4.447216 6.132167 6.755392 5.846170 3.387494 2.822116 2.825893 2.190668 2.183193 1.108715 4.113121 2.718854 2.658064 3.844413 3.102560 2.519524 2.506900 3.095977 1.779018 0.000000 0.8270986 0.6662787 0.4053299 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= 130 130 130 130 130 MxSgAt= 21 MxSgA2= 21. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3655 NPrTT= 18201 LenC2= 3500 LenP2D= 12442. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 131 RedAO= T EigKep= 1.91D-03 NBF= 131 NBsUse= 131 1.00D-06 EigRej= -1.00D+00 NBFU= 131 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= 130 131 131 131 131 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -527.297051285962 -527.253676588322 0.043374697640 -527.611693654554 -0.358017066232 -527.598707202777 0.012986451778 -527.638344780207 -0.039637577430 -527.664520981761 -0.026176201554 -527.666222277169 -0.001701295407 -527.666377770520 -0.000155493352 -527.666379797636 -0.000002027115 -527.666380006534 -0.000000208898 -527.666380017975 -0.000000011441 -527.666380019280 -0.000000001305 -527.666380019505 -0.000000000224 -527.666380019499 0.000000000005 -527.666380019509 -0.000000000010 -527.666380020 15 5.172880337257e+02 -2.518155356590e+03 8.286779971361e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=38602546. IVT= 71647 IEndB= 71647 NGot= 402653184 MDV= 365200557 LenX= 365200557 LenY= 365182955 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= 8646 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 1.64324982e+00 1.40623276e+00 -3.43994731e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 35 8 8 8 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.016766945 -0.029305980 -0.001078075 0.010713499 0.036370676 0.028293552 -0.006391857 -0.006730860 -0.101692298 -0.061306466 -0.053105769 0.060082024 0.014604636 0.035163659 0.016573209 0.003237508 0.000261997 0.001248715 0.006248659 0.010214155 0.002064153 -0.003439566 0.007381931 0.000271211 0.010134012 -0.008234930 -0.003254896 0.004323477 0.010017977 -0.002000880 0.008907411 0.003533599 0.001964995 0.003609368 -0.000909393 0.005884753 -0.001813057 0.001647414 -0.007762601 0.001486240 -0.003324283 -0.000684937 0.000325006 -0.002241428 -0.001478414 -0.002936564 0.001073602 0.000725409 -0.001934921 0.001045004 0.000782598 -0.000317601 -0.000625939 -0.000191909 -0.000414435 -0.001314114 -0.000558232 -0.000530651 -0.000659106 -0.000113323 -0.001271645 -0.000258211 0.000924945 0.101692298 0.020510660 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -527.699891615881 -527.699916950106 -0.000025334225 -527.699916649981 0.000000300126 -527.699916934442 -0.000000284461 -527.699917057508 -0.000000123066 -527.699917284389 -0.000000226881 -527.699917306666 -0.000000022277 -527.699917307146 -0.000000000480 -527.699917307158 -0.000000000012 -527.699917307160 -0.000000000001 -527.699917307 10 5.164876068451e+02 -2.469919978493e+03 8.051326936867e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=38602546. IVT= 71647 IEndB= 71647 NGot= 402653184 MDV= 365200557 LenX= 365200557 LenY= 365182955 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= 8646 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 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 -18.842695 -18.841252 -18.840648 -14.261472 -9.985118 -9.975287 -9.923973 -9.923852 -9.918999 -9.918731 -1.166357 -1.013692 -0.966343 -0.794147 -0.740575 -0.704862 -0.680412 -0.617806 -0.575523 -0.556936 -0.534938 -0.518801 -0.502270 -0.477653 -0.451705 -0.426685 -0.421170 -0.396796 -0.387741 -0.375634 -0.361376 -0.336342 -0.332209 -0.314209 -0.305793 -0.304443 -0.302732 -0.298003 -0.276002 -0.270174 -0.247067 -0.243693 -0.133886 -0.076245 -0.063236 0.033024 0.039992 0.051855 0.064395 0.084536 0.091121 0.101872 0.108562 0.110626 0.120390 0.126368 0.136229 0.160949 0.167041 0.169034 0.178767 0.179015 0.190312 0.198427 0.215571 0.223527 0.247112 0.269503 0.282119 0.289381 0.297353 0.303251 0.333241 0.341017 0.370024 0.370646 0.385883 0.396651 0.408520 0.417463 0.429283 0.433921 0.452988 0.457030 0.465902 0.469846 0.480715 0.510380 0.523210 0.576096 0.589247 0.650739 0.657803 0.695327 0.710700 0.742775 0.751706 0.785812 0.829122 0.856825 0.866772 0.935494 0.942106 0.955374 0.978314 1.034867 1.052319 1.074862 1.091038 1.104846 1.128447 1.143321 1.170225 1.180642 1.278677 1.351784 1.392632 1.577776 1.690889 1.725238 6.864957 22.411527 22.545677 22.561393 22.620552 22.643591 22.645644 31.109656 41.409933 41.482169 41.514670 29.116147 29.116140 29.115974 22.050358 15.957944 15.959094 15.957041 15.957388 15.958522 15.957989 2.561032 2.839975 2.642877 1.304589 0.912627 1.626520 1.249099 2.283572 1.437461 1.868246 1.354920 2.064671 1.843661 2.569485 1.124463 1.016540 1.067997 1.440756 1.335118 1.547378 1.182994 1.322300 1.308878 1.484833 1.502212 1.277292 2.415701 2.281966 2.423697 2.205275 0.790933 0.810139 2.967184 3.480006 1.474414 0.467460 1.114515 0.825596 0.996725 1.102716 1.084732 1.341225 1.876280 1.181505 2.192992 1.813042 1.091344 1.507176 1.394829 1.247690 1.307083 1.334466 1.433000 1.330613 1.646148 1.310403 3.063385 1.397011 1.630374 1.492975 1.305020 1.511851 1.349916 1.565919 1.904695 1.851459 1.670695 1.851652 1.686752 2.607390 2.244583 2.109367 1.967619 2.025320 1.847879 1.739288 2.417739 2.096525 1.939371 2.239179 2.361153 2.609549 1.814882 2.128939 2.317411 2.072117 2.055947 2.384112 2.781062 2.749526 2.826835 3.076985 3.068432 3.078562 3.078806 2.970832 2.982233 2.863438 2.680997 2.693147 2.700083 2.679534 2.688881 2.911466 2.867836 2.834989 2.963483 4.982361 5.111933 5.223347 3.237148 57.413640 57.411460 57.411895 57.370796 57.377019 57.385991 80.081180 105.850092 105.841951 105.837892 5.164876068451D+02 PT1195.600S 2018-03-19T22:58:48.000+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 Br O O O N C C C C C C H H H H H H H H H H 0.031104 -0.182839 -0.108802 -0.091149 0.138183 0.000368 -0.557846 -0.456422 -0.340546 -0.401800 -0.416308 0.290354 0.307114 0.228191 0.234978 0.229624 0.235519 0.220358 0.209883 0.221087 0.208946 0.00000 -9.97529 -9.92397 -9.92385 -9.91900 -9.91873 -1.16636 -1.01369 -0.96634 -0.79415 -0.74057 -0.70486 -0.68041 -0.61781 -0.57552 -0.55694 -0.53494 -0.51880 -0.50227 -0.47765 -0.45171 -0.42668 -0.42117 -0.39680 -0.38774 -0.37563 -0.36138 -0.33634 -0.33221 -0.31421 -0.30579 -0.30444 -0.30273 -0.29800 -0.27600 -0.27017 -0.24707 -0.24369 -0.13389 -0.07625 -0.06324 0.03302 0.03999 0.05186 0.06439 0.08454 0.09112 0.10187 0.10856 0.11063 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-0.02866 0.12072 -0.32926 -0.09346 0.83920 0.58089 -0.38497 0.81048 -0.19073 -0.65470 -1.03228 -0.32409 -1.12602 -0.99335 -0.52761 0.57940 0.35915 -0.00259 -0.31701 0.02267 -0.36491 -0.99625 0.11510 0.26292 -0.26696 0.98743 0.43678 -0.23162 -0.06972 -0.84321 -0.41218 0.02556 0.55370 -0.04307 0.23861 -0.18208 0.37371 -0.01895 0.25226 -0.85600 0.04995 -1.65952 -0.79120 0.28336 -0.18180 0.59769 0.28744 1.44391 -0.03276 -0.20482 0.31499 -1.21038 -0.75091 -0.07981 -0.15319 -0.62156 0.89027 1.70464 -0.27406 0.98029 -1.60180 -0.29602 -1.00277 -0.74517 0.03744 0.12068 0.17657 0.66841 0.53427 0.00792 -0.05168 -0.07059 0.02861 -0.03355 0.06229 0.10436 0.02177 0.03265 0.06250 -0.01396 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 O 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 21 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 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 O 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|21 H 1S|2S 1.21407 0.76632 1.34113 0.98248 1.32709 0.53031 0.23187 0.52233 0.03476 0.02589 0.03176 1.13275 0.85883 0.98093 0.94519 0.93701 1.27781 1.07801 0.18990 0.43996 0.35269 1.13278 0.85877 0.99879 0.91187 1.29935 1.11750 0.87090 0.40574 0.38231 0.17118 1.13279 0.85873 1.00192 0.91460 1.00024 1.06212 1.22210 0.24464 0.34502 0.34436 1.15987 0.83056 0.93823 0.47633 0.94294 0.96736 0.93680 0.15675 0.26814 0.11040 1.17446 0.81395 0.74828 0.55518 0.73021 0.89036 0.92638 -0.02449 0.03271 0.13587 1.17456 0.81399 0.72801 0.76575 0.88619 0.70784 0.93221 0.09748 0.13150 0.29951 1.17429 0.81421 0.72627 0.62785 0.89407 0.84611 0.92360 0.12147 0.10113 0.19517 1.17430 0.81422 0.72526 0.62562 0.85747 0.88326 0.92070 0.07935 0.08662 0.17763 1.17429 0.81429 0.72275 0.62788 0.84472 0.90597 0.90785 0.05621 0.16328 0.17580 1.17430 0.81427 0.72333 0.63398 0.89937 0.84335 0.91346 0.15022 0.05642 0.19355 0.50573 0.21396 0.51000 0.18946 0.51054 0.26814 0.51197 0.25959 0.51044 0.26020 0.51193 0.25038 0.51352 0.26640 0.51238 0.28200 0.51317 0.26606 0.51243 0.28370 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Br O O O N C C C C C C H H H H H H H H H H -0.008019 -0.193067 -0.149177 -0.126530 0.212626 0.017076 -0.537018 -0.424172 -0.344416 -0.393040 -0.402260 0.280303 0.300546 0.221321 0.228441 0.229356 0.237688 0.220083 0.205613 0.220770 0.203876 0.00000 1.61994995e+00 1.41558770e+00 6.41059857e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.1175 3.5981 0.0163 5.4681 -78.5283 -76.9999 -76.2850 -0.1812 1.4636 0.1558 -1.2572 0.2712 0.9861 -0.1812 1.4636 0.1558 7.7153 94.4414 7.3600 -14.5612 39.6490 -1.1364 -0.0981 30.4954 -1.2871 -1.2404 -1732.2522 -1147.9187 -228.7955 -147.2622 -22.0961 -93.9897 3.0209 -36.7108 -13.9724 -475.9746 -332.7698 -237.4846 -4.9562 -6.4478 -42.1706 0 -527.6999173 7.677E-9 9.221E-5 -0.9347263,0.2016144,0.7331119,-0.1347112,1.0881857,0.1158235 C01 [X(C6H10Br1N1O3)] 1.61995 1.4155877 0.0064106 @ -0.000045684 -0.000012851 -0.000026077 -0.000317956 -0.000185883 -0.000199055 -0.000033305 -0.000022522 -0.000166243 -0.000072648 -0.000025479 -0.000007161 0.000341550 0.000131906 0.000342766 0.000166290 0.000056119 -0.000022045 -0.000116810 -0.000011168 0.000046482 -0.000004621 0.000073799 -0.000016005 0.000072637 0.000036294 0.000019889 -0.000035315 0.000034681 0.000010330 0.000028835 -0.000053698 -0.000003690 -0.000020332 0.000003365 0.000018014 0.000027493 -0.000003832 -0.000025834 0.000012154 -0.000001828 0.000006282 -0.000004683 -0.000017609 0.000012080 0.000000369 0.000001809 -0.000009455 -0.000013936 -0.000005886 -0.000008961 0.000004700 -0.000003356 0.000000283 0.000019934 -0.000005853 0.000013339 0.000003194 0.000003244 0.000017480 -0.000011864 0.000008747 -0.000002420 213.97309999999993 AuxInfo=1/0/N:11,10,9,8,7,6,1,5,3,4,2/E:(9,10)/CRV:9.1,10.1/rA:21BrOO1O1NCCCCCCHHHHHHHHHH/rB:;;;s2s3s4;s2;s1s6;s6;s7;s8;s9s10;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000275844 EM64L-G09RevD.01 19-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C6H10BrNO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 213.97309999999993 0 1 AuxInfo=1/0/N:11,10,9,8,7,6,1,5,3,4,2/E:(9,10)/CRV:9.1,10.1/rA:21BrOO1O1NCCCCCCHHHHHHHHHH/rB:;;;s2s3s4;s2;s1s6;s6;s7;s8;s9s10;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1332.inp" -scrdir="/scratch/" chk=000275844-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 000275844 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 79 16 16 16 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 15.9949146 15.9949146 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 1.0078250 3 0 0 0 2 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000594 0.000146 0.176792 0.036853 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.785075e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 620.5997668951 131 299 131 42 42 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 213.97309999999993 AuxInfo=1/0/N:11,10,9,8,7,6,1,5,3,4,2/E:(9,10)/CRV:9.1,10.1/rA:21BrOO1O1NCCCCCCHHHHHHHHHH/rB:;;;s2s3s4;s2;s1s6;s6;s7;s8;s9s10;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 3.279264 0.000000 3.911716 2.402264 0.000000 4.501285 2.309949 2.291065 0.000000 3.756388 1.532759 1.267410 1.254523 0.000000 2.947876 1.491803 2.759019 3.632912 2.545865 0.000000 2.046185 2.455633 3.885177 4.538916 3.601783 1.535837 0.000000 4.374572 2.442963 3.802422 4.558055 3.580478 1.547705 2.545620 0.000000 2.939951 3.832753 4.928586 5.962094 4.911732 2.542569 1.538716 2.982535 0.000000 4.862212 3.829238 4.869612 5.983545 4.902372 2.551775 2.975922 1.547729 2.551169 0.000000 4.367535 4.290442 5.586214 6.566921 5.521159 2.975749 2.540389 2.546108 1.551869 1.545236 0.000000 3.044801 2.122783 2.187593 3.747089 2.509788 1.105347 2.183109 2.199568 2.862793 2.878155 3.442565 0.000000 2.535634 2.612814 4.542776 4.678156 3.968226 2.181885 1.103271 2.877018 2.204094 3.453409 2.880104 3.090268 0.000000 4.723740 2.604021 4.483205 4.720442 3.964768 2.173683 2.825056 1.107136 3.400726 2.187896 2.829265 3.096036 2.713846 0.000000 5.115458 2.697827 3.584599 4.403331 3.471836 2.169340 3.489827 1.105027 3.978342 2.202669 3.514097 2.483007 3.865947 1.781324 0.000000 3.050125 4.200137 4.730840 6.142481 4.995008 2.818240 2.171314 3.389016 1.106968 2.824898 2.188494 2.692634 3.101312 4.075007 4.202581 0.000000 3.074299 4.618069 5.806064 6.683724 5.719278 3.492148 2.170323 3.983565 1.104134 3.515280 2.201528 3.855585 2.500028 4.224312 5.023719 1.779335 0.000000 5.927136 4.614817 5.722882 6.718529 5.707763 3.505447 3.977573 2.180173 3.515629 1.105732 2.192983 3.877452 4.283483 2.499760 2.543183 3.838310 4.365664 0.000000 4.995207 4.209225 4.679997 6.177308 4.998696 2.838723 3.391563 2.187170 2.827453 1.108865 2.181664 2.721977 4.124732 3.101529 2.514940 2.649717 3.838153 1.778399 0.000000 5.118543 5.354114 6.455372 7.603530 6.514123 3.978529 3.492225 3.510984 2.179369 2.193625 1.105775 4.272842 3.876222 3.842950 4.365930 2.499047 2.528967 2.548912 2.504621 0.000000 4.720126 4.447216 6.132167 6.755392 5.846169 3.387493 2.822116 2.825892 2.190668 2.183193 1.108715 4.113120 2.718854 2.658063 3.844413 3.102560 2.519524 2.506900 3.095977 1.779017 0.000000 C6H10BrNO3 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 0 213.97309999999993 AuxInfo=1/0/N:11,10,9,8,7,6,1,5,3,4,2/E:(9,10)/CRV:9.1,10.1/rA:21BrOO1O1NCCCCCCHHHHHHHHHH/rB:;;;s2s3s4;s2;s1s6;s6;s7;s8;s9s10;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;; 0.8270987 0.6662788 0.4053300 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= 3655 NPrTT= 18201 LenC2= 3500 LenP2D= 12442. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 131 RedAO= T EigKep= 1.91D-03 NBF= 131 NBsUse= 131 1.00D-06 EigRej= -1.00D+00 NBFU= 131 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= 130 130 130 131 131 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -527.310432487513 -526.713875959370 0.596556528143 -527.435665387510 -0.721789428140 -527.534365691257 -0.098700303747 -527.624042583223 -0.089676891966 -527.667499942550 -0.043457359328 -527.684964898016 -0.017464955466 -527.697763218886 -0.012798320869 -527.699770798068 -0.002007579182 -527.699849487506 -0.000078689438 -527.699858122736 -0.000008635230 -527.699858697047 -0.000000574311 -527.699858760022 -0.000000062975 -527.699858772036 -0.000000012014 -527.699858773970 -0.000000001934 -527.699858774018 -0.000000000048 -527.699858774005 0.000000000013 -527.699858774 17 5.164878115241e+02 -2.469920411628e+03 8.051329744353e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=38602762. IVT= 71863 IEndB= 71863 NGot= 402653184 MDV= 365200341 LenX= 365200341 LenY= 365182739 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= 8646 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652839 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=38537276. 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= 8646 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 64 vectors produced by pass 0 Test12= 5.66D-15 1.52D-09 XBig12= 2.05D+02 7.53D+00. AX will form 64 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 5.66D-15 1.52D-09 XBig12= 2.83D+02 5.37D+00. 63 vectors produced by pass 2 Test12= 5.66D-15 1.52D-09 XBig12= 2.46D+00 1.82D-01. 63 vectors produced by pass 3 Test12= 5.66D-15 1.52D-09 XBig12= 1.07D-03 6.96D-03. 39 vectors produced by pass 4 Test12= 5.66D-15 1.52D-09 XBig12= 2.02D-07 6.94D-05. 4 vectors produced by pass 5 Test12= 5.66D-15 1.52D-09 XBig12= 2.42D-11 6.40D-07. 2 vectors produced by pass 6 Test12= 5.66D-15 1.52D-09 XBig12= 2.00D-15 4.11D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 298 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 101.40 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 127.437 -9.644 99.020 -0.191 2.904 77.752 224.313 -20.537 150.750 4.004 10.388 186.316 (Enter /mnt/data/applications/G09/g09/l716.exe) PT679.300S 2018-03-19T23:01:43.000+01:00 -18.84269 -18.84125 -18.84065 -14.26147 -9.98512 -9.97528 -9.92397 -9.92385 -9.91899 -9.91873 -1.16636 -1.01369 -0.96634 -0.79414 -0.74056 -0.70486 -0.68040 -0.61780 -0.57552 -0.55694 -0.53494 -0.51880 -0.50227 -0.47765 -0.45170 -0.42668 -0.42117 -0.39679 -0.38774 -0.37564 -0.36136 -0.33634 -0.33221 -0.31421 -0.30579 -0.30444 -0.30273 -0.29800 -0.27600 -0.27017 -0.24704 -0.24367 -0.13388 -0.07624 -0.06322 0.03306 0.04002 0.05187 0.06441 0.08455 0.09113 0.10188 0.10857 0.11063 0.12040 0.12638 0.13624 0.16096 0.16704 0.16904 0.17877 0.17901 0.19031 0.19843 0.21557 0.22353 0.24711 0.26950 0.28212 0.28938 0.29736 0.30325 0.33325 0.34103 0.37003 0.37066 0.38589 0.39663 0.40849 0.41745 0.42927 0.43391 0.45299 0.45705 0.46590 0.46985 0.48071 0.51039 0.52319 0.57609 0.58923 0.65075 0.65781 0.69533 0.71068 0.74280 0.75173 0.78581 0.82913 0.85683 0.86678 0.93551 0.94210 0.95538 0.97833 1.03488 1.05228 1.07486 1.09104 1.10485 1.12845 1.14332 1.17023 1.18064 1.27869 1.35178 1.39263 1.57776 1.69088 1.72522 6.86505 22.41153 22.54568 22.56140 22.62056 22.64359 22.64565 31.10965 41.40993 41.48217 41.51467 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Br O O O N C C C C C C H H H H H H H H H H -0.008004 -0.193052 -0.149168 -0.126537 0.212598 0.016816 -0.536840 -0.423998 -0.344295 -0.392917 -0.402490 0.280374 0.300498 0.221280 0.228420 0.229304 0.237660 0.220051 0.205550 0.220821 0.203929 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 O N C C C C C C -0.008004 -0.193052 -0.149168 -0.126537 0.212598 0.297190 -0.236342 0.025702 0.122669 0.032685 0.022259 0.00000 2.05214322e+00 -6.39477149e-01 8.90692459e-02 1.27437032e+02 -9.64400593e+00 9.90202662e+01 -1.91125841e-01 2.90363639e+00 7.77519053e+01 -10.6427 0.0001 0.0002 0.0005 5.4250 6.3453 15.5343 56.5879 68.4922 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 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 10.9379 56.5175 68.3914 129.7343 161.2385 201.0521 232.0010 307.8574 318.5873 358.2827 385.1141 432.8182 479.1377 567.6194 616.4495 625.5714 671.2312 745.5608 795.6329 840.5201 856.8406 896.6377 914.9919 939.2433 975.3588 1046.5298 1059.7500 1094.8546 1105.3825 1123.1660 1169.5144 1182.2677 1209.2760 1239.2276 1255.0917 1282.8385 1296.8729 1322.0127 1325.7038 1334.5531 1339.5164 1349.0597 1463.2893 1465.8337 1470.7840 1476.8959 1531.6271 2981.2178 2983.2197 2997.4305 3002.0070 3036.0700 3047.4380 3052.0656 3061.6734 3067.9920 3081.0227 12.7807 7.7244 4.4081 3.7211 6.0088 6.2612 3.7065 1.7530 6.0686 3.7587 4.8596 3.1181 2.2977 5.1034 5.9665 13.7355 3.0561 13.9548 1.7239 2.0624 1.7052 2.3219 2.8536 2.3225 2.5804 1.4687 1.6520 2.1730 2.1969 1.7680 8.7335 1.3591 1.5070 1.2980 1.2961 1.2746 1.1982 1.3547 1.3015 1.3877 1.4332 1.4458 1.0895 1.0891 1.0814 1.0927 13.7510 1.0669 1.0605 1.0618 1.0628 1.0845 1.0960 1.0999 1.0931 1.1020 1.0967 0.0009 0.0145 0.0121 0.0369 0.0920 0.1491 0.1175 0.0979 0.3629 0.2843 0.4246 0.3442 0.3108 0.9688 1.3359 3.1670 0.8113 4.5703 0.6430 0.8584 0.7376 1.0998 1.4076 1.2072 1.4463 0.9477 1.0931 1.5347 1.5816 1.3141 7.0380 1.1193 1.2985 1.1744 1.2030 1.2358 1.1873 1.3949 1.3477 1.4562 1.5152 1.5503 1.3745 1.3787 1.3783 1.4043 19.0060 5.5866 5.5607 5.6206 5.6431 5.8900 5.9969 6.0367 6.0368 6.1116 6.1338 0.0835 0.0481 0.0347 0.3645 0.5374 0.7286 3.0362 0.2004 2.3481 3.8421 5.8412 0.7093 3.2373 26.1668 22.4074 2.5508 27.1497 251.9801 1.8374 17.0933 24.1684 2.2087 43.4534 0.8561 46.5814 3.7762 1.0515 6.8900 1.9978 3.1612 220.6191 23.1304 4.6701 2.2922 8.5658 2.2781 7.7312 1.3606 7.8843 0.3896 0.2217 0.1926 7.6760 8.7223 21.2533 6.0639 231.5520 26.1910 35.0640 17.6882 9.0458 13.2903 41.6029 42.4952 12.4124 9.9815 35.0229 35 8 8 8 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.10 -0.14 0.04 0.09 -0.24 0.01 -0.04 0.61 -0.02 0.04 0.21 -0.04 0.02 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