Gaussian 09 GINC-KIMIK2035 CBGUSER 000079224 EM64L-G09RevD.01 12-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 209.98439999999988 0 1 AuxInfo=1/0/N:11,8,10,6,5,9,7,1,4,2,3/E:(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.1,11.1/rA:17BrO1O1NC3C3C3C3C3C3CHHHHHH/rB:;;s2s3;;s5;s4s6;s5;s1s7;s8s9;s5;s6;s8;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27376.inp" -scrdir="/scratch/" chk=000079224.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000079224 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 79 16 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 78.9183361 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 0 0 0 0 0 0 0 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 (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 1 2 3 4 5 5 5 6 6 7 8 8 9 10 11 11 11 9 4 4 7 6 8 11 7 12 9 10 13 10 14 15 16 17 1.8997 1.2531 1.2531 1.4235 1.395 1.3948 1.4914 1.3949 1.0877 1.3948 1.3949 1.0868 1.3948 1.087 1.0952 1.0953 1.0946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 6 6 8 5 5 7 4 4 6 5 5 10 1 1 7 8 8 9 5 5 5 15 15 16 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 3 7 7 8 11 11 7 12 12 6 9 9 10 13 13 7 10 10 9 14 14 15 16 17 16 17 17 122.3106 118.841 118.8484 120.0018 119.9783 120.0199 119.9947 118.1906 121.8146 118.1725 121.8281 119.9994 119.9978 120.7538 119.2482 122.0202 117.9736 120.0061 120.0002 118.9029 121.097 110.8477 111.4742 110.0746 107.034 108.8871 108.4213 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 3 8 8 11 11 6 6 11 11 6 6 6 8 8 8 5 5 12 12 4 4 6 6 5 5 13 13 1 1 7 7 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 7 7 7 7 6 6 6 6 8 8 8 8 11 11 11 11 11 11 7 7 7 7 9 9 9 9 10 10 10 10 10 10 10 10 6 9 6 9 7 12 7 12 10 13 10 13 15 16 17 15 16 17 4 9 4 9 1 10 1 10 9 14 9 14 8 14 8 14 0.0111 179.9734 179.9741 -0.0637 -0.0047 -179.9037 -179.9775 0.1236 0.0142 179.8934 179.987 -0.1339 39.4301 158.551 -81.0976 -140.5426 -21.4217 98.9296 179.9582 -0.0047 -0.1466 179.8904 0.0367 -179.9568 179.9982 0.0047 -0.0142 179.9641 -179.8952 0.0832 -179.989 0.0331 0.0047 -179.9731 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 88 102 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 17 17 17 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= 3003 NPrTT= 15285 LenC2= 2887 LenP2D= 10508. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 123 RedAO= T EigKep= 5.91D-04 NBF= 123 NBsUse= 123 1.00D-06 EigRej= -1.00D+00 NBFU= 123 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00819 0.01374 0.01632 0.01920 0.02131 0.02154 0.02156 0.02156 0.02157 0.02157 0.02161 0.06994 0.07303 0.09619 0.13544 0.15994 0.16000 0.16001 0.16014 0.16060 0.18730 0.21564 0.23341 0.23950 0.24891 0.24999 0.25572 0.32507 0.33913 0.34177 0.34230 0.34360 0.35157 0.35182 0.35249 0.38245 0.41433 0.44053 0.45235 0.46464 0.46818 0.49577 0.54985 0.76731 0.81422 RFO step: Lambda=-9.29665751D-07. 1 2 3 0.00172864 0.00000325 0.00000000 0.00000394 0.00000241 0.00000241 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 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 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 3.68439 2.44633 2.42976 2.82237 2.66388 2.68083 2.86597 2.67788 2.06720 2.68725 2.66257 2.07076 2.67300 2.06697 2.08585 2.08482 2.09149 2.15384 2.04659 2.08275 2.05312 2.10944 2.12055 2.12576 2.11376 2.04366 2.01573 2.17086 2.09659 2.11414 2.09185 2.07719 2.20587 2.01473 2.06258 2.11417 2.09344 2.07557 1.94552 1.94663 1.93499 1.88730 1.87074 1.87536 -0.00083 3.13731 3.14118 -0.00387 -0.00586 3.13541 3.12221 -0.01971 0.00592 -3.13499 -3.12206 0.02022 0.66705 2.77856 -1.41551 -2.48859 -0.37708 1.71203 3.14134 0.00304 0.00005 -3.13824 0.00091 -3.13808 3.13890 -0.00009 -0.00320 -3.14068 3.13772 0.00024 -3.13908 -0.00156 0.00018 3.13770 -0.00004 -0.00018 -0.00035 0.00007 -0.00010 0.00011 -0.00002 0.00001 0.00002 -0.00021 -0.00007 0.00000 0.00013 0.00000 -0.00001 -0.00001 0.00002 0.00031 -0.00025 -0.00006 -0.00001 0.00007 -0.00006 -0.00008 0.00007 0.00002 -0.00013 -0.00004 0.00017 0.00003 -0.00004 0.00001 -0.00003 0.00010 -0.00007 -0.00003 0.00002 0.00001 0.00003 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00004 0.00004 -0.00007 -0.00007 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00003 -0.00003 -0.00004 -0.00003 -0.00003 -0.00004 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 0.00003 0.00006 -0.00003 -0.00003 0.00001 -0.00008 -0.00024 0.00006 -0.00021 -0.00005 0.00001 -0.00010 0.00001 0.00001 0.00002 0.00000 -0.00010 -0.00009 0.00015 -0.00006 -0.00002 0.00008 -0.00005 0.00035 -0.00031 -0.00017 0.00002 0.00016 0.00004 0.00000 -0.00004 -0.00004 0.00008 -0.00004 -0.00005 0.00013 -0.00008 -0.00005 -0.00004 -0.00001 0.00019 -0.00008 -0.00001 0.00054 0.00052 -0.00032 -0.00034 -0.00002 -0.00004 -0.00024 -0.00026 0.00002 0.00005 0.00024 0.00027 0.00027 0.00046 0.00041 0.00005 0.00023 0.00018 0.00001 0.00003 0.00003 0.00005 -0.00004 -0.00001 -0.00007 -0.00004 -0.00004 0.00004 -0.00006 0.00002 0.00007 -0.00001 0.00004 -0.00003 -0.00040 -0.00021 -0.00063 0.00072 -0.00023 0.00024 -0.00007 0.00039 -0.00007 -0.00039 -0.00022 0.00001 0.00048 -0.00003 -0.00006 -0.00006 0.00009 0.00079 -0.00052 -0.00027 0.00002 0.00042 -0.00043 -0.00040 0.00041 -0.00001 -0.00030 -0.00026 0.00056 0.00024 -0.00038 0.00014 0.00008 0.00023 -0.00031 -0.00011 0.00002 0.00009 0.00029 0.00012 -0.00005 -0.00015 -0.00007 -0.00017 -0.00108 -0.00118 -0.00140 -0.00150 -0.00012 -0.00017 -0.00012 -0.00016 0.00015 0.00012 0.00013 0.00010 -0.00460 -0.00451 -0.00467 -0.00459 -0.00450 -0.00466 -0.00015 -0.00006 -0.00011 -0.00002 0.00033 0.00032 0.00023 0.00022 0.00002 -0.00007 0.00005 -0.00004 -0.00021 -0.00013 -0.00020 -0.00012 -0.00036 -0.00019 -0.00056 0.00069 -0.00026 0.00025 -0.00015 0.00015 -0.00001 -0.00060 -0.00026 0.00002 0.00038 -0.00002 -0.00005 -0.00005 0.00009 0.00071 -0.00060 -0.00011 -0.00005 0.00040 -0.00035 -0.00044 0.00077 -0.00032 -0.00047 -0.00025 0.00072 0.00028 -0.00038 0.00010 0.00003 0.00031 -0.00034 -0.00015 0.00015 0.00001 0.00024 0.00008 -0.00006 0.00004 -0.00015 -0.00018 -0.00054 -0.00066 -0.00172 -0.00184 -0.00014 -0.00021 -0.00035 -0.00042 0.00017 0.00017 0.00037 0.00037 -0.00433 -0.00405 -0.00427 -0.00455 -0.00427 -0.00448 -0.00015 -0.00003 -0.00008 0.00003 0.00029 0.00031 0.00016 0.00018 -0.00002 -0.00002 -0.00001 -0.00002 -0.00014 -0.00013 -0.00016 -0.00015 3.68403 2.44614 2.42920 2.82305 2.66361 2.68108 2.86582 2.67802 2.06719 2.68665 2.66230 2.07078 2.67339 2.06696 2.08580 2.08478 2.09158 2.15455 2.04599 2.08265 2.05307 2.10984 2.12020 2.12532 2.11453 2.04334 2.01526 2.17062 2.09731 2.11441 2.09148 2.07729 2.20591 2.01504 2.06223 2.11401 2.09358 2.07558 1.94577 1.94671 1.93493 1.88734 1.87060 1.87518 -0.00137 3.13664 3.13946 -0.00571 -0.00601 3.13520 3.12185 -0.02012 0.00609 -3.13482 -3.12168 0.02059 0.66272 2.77451 -1.41977 -2.49314 -0.38135 1.70755 3.14119 0.00301 -0.00003 -3.13821 0.00120 -3.13777 3.13906 0.00009 -0.00322 -3.14070 3.13770 0.00021 -3.13922 -0.00170 0.00002 3.13755 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000353 0.000082 0.007344 0.001729 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.284446e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 2 3 4 5 5 5 6 6 7 8 8 9 10 11 11 11 9 4 4 7 6 8 11 7 12 9 10 13 10 14 15 16 17 1.9497 1.2945 1.2858 1.4935 1.4097 1.4186 1.5166 1.4171 1.0939 1.422 1.409 1.0958 1.4145 1.0938 1.1038 1.1032 1.1068 -DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0004|-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 = -0.0002|-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 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 2 2 3 6 6 8 5 5 7 4 4 6 5 5 10 1 1 7 8 8 9 5 5 5 15 15 16 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 3 7 7 8 11 11 7 12 12 6 9 9 10 13 13 7 10 10 9 14 14 15 16 17 16 17 17 123.4062 117.2608 119.333 117.635 120.8618 121.4985 121.7971 121.1096 117.0933 115.4927 124.3812 120.1258 121.1312 119.8545 119.0143 126.3873 115.4356 118.177 121.133 119.9451 118.9215 111.4703 111.5337 110.8668 108.1343 107.1856 107.45 -DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 2 2 3 3 8 8 11 11 6 6 11 11 6 6 6 8 8 8 5 5 12 12 4 4 6 6 5 5 13 13 1 1 7 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 7 7 7 7 6 6 6 6 8 8 8 8 11 11 11 11 11 11 7 7 7 7 9 9 9 9 10 10 10 10 10 10 10 6 9 6 9 7 12 7 12 10 13 10 13 15 16 17 15 16 17 4 9 4 9 1 10 1 10 9 14 9 14 8 14 8 -0.0478 179.7544 179.9762 -0.2216 -0.3359 179.6458 178.8892 -1.129 0.3392 -179.6216 -178.8808 1.1584 38.2193 159.1999 -81.1026 -142.5857 -21.6052 98.0923 179.9855 0.1742 0.0031 -179.8082 0.052 -179.7985 179.8456 -0.0049 -0.1833 -179.9476 179.7779 0.0135 -179.8562 -0.0895 0.0105 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 209.98439999999988 AuxInfo=1/0/N:11,8,10,6,5,9,7,1,4,2,3/E:(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.1,11.1/rA:17BrO1O1NC3C3C3C3C3C3CHHHHHH/rB:;;s2s3;;s5;s4s6;s5;s1s7;s8s9;s5;s6;s8;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;; 0.000000 4.428809 0.000000 2.631472 2.195292 0.000000 3.178161 1.253138 1.253102 0.000000 4.688660 4.084667 4.720059 3.702468 0.000000 4.189493 2.689807 3.554493 2.418082 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-0.06745 -0.06994 -0.68098 -1.41588 -0.68194 -1.31394 0.49569 -0.30547 -0.35356 -0.27711 0.16525 0.11445 0.16167 -0.16976 0.08179 -0.07690 -0.06623 0.29017 -0.23456 -0.06898 -0.12925 -0.18948 -0.35385 -0.52622 -0.00619 0.19081 0.25831 0.50263 0.12454 -0.15386 0.05696 -0.12729 -0.08565 -0.17010 -0.37766 -0.25227 -0.00502 -0.02042 -0.00137 -0.22056 -0.18345 -0.49167 0.30243 0.11879 -0.24357 -0.02391 -0.04647 -1.29458 -0.55059 0.37318 -0.65684 -0.66536 0.60397 0.18428 1.78443 1.04219 -0.62225 0.68995 -0.04063 0.01310 -0.04345 -0.03706 0.19602 -0.06388 -0.07893 -0.04762 0.03000 -0.10292 0.04673 -0.00743 0.01393 -0.00847 -0.00301 0.01778 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 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 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 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 1.21604 0.79155 1.09091 1.22258 1.33648 0.26538 0.37521 0.52522 0.01452 0.02708 0.01932 1.13266 0.85889 0.98469 0.91967 1.37892 0.89733 1.04788 0.44162 0.17478 0.36430 1.13270 0.85882 0.98648 0.93472 1.02696 1.25638 1.03420 0.24044 0.35596 0.36356 1.15951 0.83051 0.89612 0.58463 1.00913 0.97876 0.98812 0.13861 0.08174 0.30637 1.17437 0.81400 0.76162 0.34882 0.92438 0.92516 0.75341 -0.19763 -0.23423 0.20929 1.17432 0.81395 0.75318 0.57205 0.91447 0.96840 0.75768 0.11494 0.23472 0.20868 1.17424 0.81390 0.76672 0.27445 0.84878 0.91684 0.86859 -0.10244 -0.30129 0.19726 1.17439 0.81399 0.75827 0.54590 0.94480 0.93137 0.74766 0.20476 0.08658 0.22743 1.17441 0.81393 0.73982 0.73718 0.86483 0.89638 0.81601 0.07798 0.04361 0.27247 1.17436 0.81403 0.75802 0.49742 0.90523 0.96136 0.76514 -0.08562 0.15921 0.21119 1.17414 0.81431 0.72487 0.72226 0.89405 0.92916 0.93767 0.16151 0.21627 0.22817 0.50878 0.19039 0.51792 0.22552 0.51395 0.22406 0.51198 0.25127 0.51336 0.25795 0.51044 0.24246 -5.8692 -1.5458 0.0463 6.0695 -73.3874 -72.4418 -73.0938 -4.2026 -0.1025 0.0262 -0.4131 0.5326 -0.1195 -4.2026 -0.1025 0.0262 -82.6491 38.8753 0.8064 -29.8427 4.8134 0.0192 -7.5914 24.2748 -0.4283 -0.3123 -1647.2253 -1036.7253 -86.9112 99.9729 1.7433 104.9091 -2.0228 -2.8443 1.0468 -432.5957 -290.6369 -192.8382 1.8303 0.9046 44.4509 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 209.98439999999988 AuxInfo=1/0/N:11,8,10,6,5,9,7,1,4,2,3/E:(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.1,11.1/rA:17BrO1O1NC3C3C3C3C3C3CHHHHHH/rB:;;s2s3;;s5;s4s6;s5;s1s7;s8s9;s5;s6;s8;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;; 0.000000 4.732823 0.000000 2.967045 2.271978 0.000000 3.438610 1.294540 1.285774 0.000000 4.817834 4.107295 4.860126 3.786568 0.000000 4.317019 2.699439 3.637464 2.461817 1.409663 0.000000 3.018781 2.382785 2.401116 1.493533 2.469888 1.417071 0.000000 4.205244 4.970586 5.115569 4.304299 1.418633 2.419675 2.814847 0.000000 1.949697 3.708346 2.926908 2.579045 2.873737 2.460293 1.422031 2.459030 0.000000 2.858507 4.813357 4.333799 3.840871 2.462617 2.801260 2.433632 1.408970 1.414493 0.000000 6.333623 5.011654 6.179012 5.001151 1.516604 2.545700 3.858873 2.561412 4.390211 3.858213 0.000000 5.166952 2.263285 3.868472 2.585326 2.185699 1.093914 2.148662 3.426797 3.430523 3.894362 2.777047 0.000000 5.017142 6.037925 6.193092 5.400033 2.181970 3.419115 3.910483 1.095800 3.441394 2.164184 2.777830 4.346911 0.000000 2.894559 5.801451 5.025168 4.736612 3.449950 3.895038 3.424316 2.172590 2.166477 1.093794 4.732655 4.988125 2.486476 0.000000 6.841705 4.828371 6.291674 5.052519 2.178041 2.748742 4.135546 3.402534 4.906183 4.588612 1.103786 2.605749 3.722018 5.527456 0.000000 6.796686 6.005940 7.007623 5.888961 2.178417 3.439970 4.631703 2.701533 4.909965 4.098657 1.103240 3.806271 2.485762 4.791185 1.787041 0.000000 6.799628 5.285685 6.545334 5.360894 2.172741 3.014025 4.307725 3.149307 4.885235 4.393519 1.106770 3.104740 3.313440 5.246725 1.779099 1.781682 0.000000 1.1530724 0.5806921 0.3871470 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= 122 122 122 122 122 MxSgAt= 17 MxSgA2= 17. 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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= 3003 NPrTT= 15285 LenC2= 2885 LenP2D= 10424. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 123 RedAO= T EigKep= 6.48D-04 NBF= 123 NBsUse= 123 1.00D-06 EigRej= -1.00D+00 NBFU= 123 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= 122 122 122 122 122 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 1 1 -487.908882067564 -487.875747214496 0.033134853067 -488.160285851680 -0.284538637184 -488.051429844360 0.108856007320 -488.177149147637 -0.125719303277 -488.215042657773 -0.037893510136 -488.215930079793 -0.000887422020 -488.216198458989 -0.000268379196 -488.216213593504 -0.000015134514 -488.216214406566 -0.000000813063 -488.216214529406 -0.000000122840 -488.216214537700 -0.000000008293 -488.216214539631 -0.000000001932 -488.216214539781 -0.000000000149 -488.216214539795 -0.000000000014 -488.216214539793 0.000000000001 -488.216214540 16 4.779957437332e+02 -2.250001133108e+03 7.263211454221e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=30120210. IVT= 65447 IEndB= 65447 NGot= 939524096 MDV= 910376899 LenX= 910376899 LenY= 910361329 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= 7626 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -2.30911868e+00 -6.08178115e-01 1.82105747e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 35 8 8 7 6 6 6 6 6 6 6 1 1 1 1 1 1 0.007590622 -0.032033035 -0.000084986 -0.008295600 0.054558549 -0.000017746 0.044063354 -0.014200000 -0.000003346 0.002435238 0.000513889 -0.000004601 -0.008582205 0.008222857 -0.001782041 -0.009194808 0.006833991 0.000153762 -0.017534732 -0.002664312 0.000536151 0.000577528 -0.010070082 0.000259807 0.005964938 -0.010299094 -0.000111758 -0.005719936 -0.009689376 0.000580062 -0.006368290 0.003644238 -0.003491572 0.006621741 0.003332126 -0.000356866 -0.005360706 -0.001768786 -0.000336144 0.003478615 -0.004706527 -0.000113252 -0.000651351 0.006535899 -0.000889218 -0.004862963 -0.002639652 0.000085328 -0.004161444 0.004429317 0.005576419 0.054558549 0.012182858 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -488.232946201308 -488.233258954564 -0.000312753256 -488.233219455001 0.000039499564 -488.233264934642 -0.000045479642 -488.233269427261 -0.000004492618 -488.233271503668 -0.000002076407 -488.233271707142 -0.000000203474 -488.233271713395 -0.000000006253 -488.233271714327 -0.000000000932 -488.233271714380 -0.000000000053 -488.233271714397 -0.000000000018 -488.233271714390 0.000000000008 -488.233271714 12 4.771598637329e+02 -2.222577766861e+03 7.131807319001e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=30118651. IVT= 65447 IEndB= 65447 NGot= 939524096 MDV= 910376899 LenX= 910376899 LenY= 910361329 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= 7626 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 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 -18.804985 -18.801770 -14.216827 -9.997269 -9.993275 -9.953533 -9.947536 -9.945231 -9.943410 -9.917025 -1.114664 -0.957994 -0.836456 -0.776323 -0.754120 -0.717519 -0.656492 -0.642151 -0.579750 -0.540938 -0.493206 -0.473249 -0.467977 -0.461961 -0.434914 -0.422750 -0.400884 -0.395225 -0.371626 -0.361171 -0.352884 -0.339117 -0.294505 -0.279148 -0.272021 -0.267388 -0.255439 -0.239129 -0.230977 -0.142161 -0.074630 -0.067649 -0.058167 0.043216 0.046008 0.046931 0.059968 0.065222 0.082216 0.096215 0.124184 0.131904 0.140528 0.147569 0.157413 0.163682 0.172962 0.202624 0.214008 0.224232 0.224772 0.255958 0.276257 0.279267 0.305727 0.311601 0.315178 0.335135 0.350884 0.353396 0.360763 0.373046 0.376440 0.386020 0.394831 0.400757 0.403285 0.438661 0.454134 0.466575 0.476492 0.506961 0.539499 0.542964 0.557685 0.580480 0.589467 0.625723 0.669606 0.675658 0.686882 0.709561 0.728922 0.733755 0.830192 0.848444 0.870592 0.894610 0.932660 0.950650 0.992370 1.033676 1.050859 1.066045 1.089847 1.142753 1.244547 1.271889 1.356566 1.402794 1.556872 1.747047 7.950249 22.241675 22.504259 22.538793 22.598294 22.628804 22.649490 22.744936 31.336362 41.450429 41.553329 29.116406 29.116741 22.047025 15.957419 15.954821 15.956076 15.954632 15.954706 15.953175 15.955898 2.498462 2.817426 1.475040 0.987443 1.759293 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4.771598637329D+02 PT630.900S 2017-06-12T10:29:57.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Br O O N C C C C C C C H H H H H H 0.115704 -0.200750 -0.190240 0.026499 0.520809 -0.512386 0.542956 -0.435138 -0.436629 -0.160359 -0.802394 0.300827 0.256568 0.261992 0.236756 0.228688 0.247097 0.00000 -9.95353 -9.94754 -9.94523 -9.94341 -9.91702 -1.11466 -0.95799 -0.83646 -0.77632 -0.75412 -0.71752 -0.65649 -0.64215 -0.57975 -0.54094 -0.49321 -0.47325 -0.46798 -0.46196 -0.43491 -0.42275 -0.40088 -0.39523 -0.37163 -0.36117 -0.35288 -0.33912 -0.29451 -0.27915 -0.27202 -0.26739 -0.25544 -0.23913 -0.23098 -0.14216 -0.07463 -0.06765 -0.05817 0.04322 0.04601 0.04693 0.05997 0.06522 0.08222 0.09621 0.12418 0.13190 0.14053 0.14757 0.15741 0.16368 0.17296 0.20262 0.21401 0.22423 0.22477 0.25596 0.27626 0.27927 0.30573 0.31160 0.31518 0.33514 0.35088 0.35340 0.36076 0.37305 0.37644 0.38602 0.39483 0.40076 0.40329 0.43866 0.45413 0.46658 0.47649 0.50696 0.53950 0.54296 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0.02529 -0.08353 -0.00985 0.03366 0.07794 -0.00109 -0.02781 -0.00835 0.00009 -0.09010 0.00299 -0.00303 0.14309 -0.01122 0.09174 0.10870 -0.13419 -0.13346 0.05717 0.17134 -0.84817 -0.27779 0.17880 -0.41941 0.09803 -1.39637 1.32708 0.94174 0.08414 -0.04933 -0.33815 0.01489 0.03828 0.23110 -0.27774 0.10180 0.04140 -0.01705 0.44642 -0.06299 -0.04373 -0.04743 -0.02269 0.00789 -0.67479 -0.15397 0.09959 0.46452 0.39850 0.07889 0.09212 -0.03369 -0.04250 -0.16845 -0.15908 -0.27730 -0.33589 -0.03853 0.05444 0.06956 -0.04112 -0.14923 -0.51723 -0.07859 0.11217 0.28894 0.10616 -0.06181 -1.33435 -0.54494 0.44954 -0.55507 -0.77197 0.91194 0.85957 1.32283 1.04741 -0.51163 0.71980 -0.10117 -0.01478 0.04417 0.00854 0.17551 -0.05809 -0.07402 -0.04266 0.03042 -0.10417 -0.04716 -0.00812 0.01665 -0.00200 -0.00344 0.01458 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 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 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 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 1.21662 0.78730 1.11821 1.17808 1.34761 0.30155 0.36292 0.53451 0.01341 0.02356 0.01970 1.13276 0.85883 0.99083 0.93110 1.36683 0.87328 1.04666 0.44772 0.18678 0.37545 1.13278 0.85878 0.99317 0.93910 0.98597 1.26765 1.02776 0.23209 0.38079 0.36375 1.15967 0.83047 0.89460 0.64703 0.98154 0.95940 0.96534 0.13385 0.09254 0.31308 1.17442 0.81404 0.75984 0.38725 0.91225 0.91310 0.74778 -0.18112 -0.22391 0.20946 1.17437 0.81396 0.75311 0.59659 0.90423 0.96465 0.75073 0.10065 0.22309 0.21754 1.17438 0.81394 0.76296 0.37262 0.82571 0.88972 0.85541 -0.10866 -0.28441 0.20869 1.17443 0.81402 0.75789 0.55903 0.93715 0.92076 0.74355 0.19175 0.07753 0.23280 1.17450 0.81398 0.73909 0.74636 0.84524 0.87424 0.80898 0.08827 0.01761 0.26671 1.17440 0.81407 0.75876 0.50703 0.89385 0.95415 0.76323 -0.10265 0.15873 0.22071 1.17418 0.81434 0.72314 0.73466 0.88399 0.92113 0.93211 0.16523 0.21732 0.22930 0.50469 0.19773 0.51387 0.23798 0.51091 0.23069 0.50810 0.25338 0.50963 0.26203 0.50549 0.24851 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Br O O N C C C C C C C H H H H H H 0.096540 -0.210237 -0.181828 0.022483 0.486883 -0.498907 0.489644 -0.408906 -0.374982 -0.142283 -0.795390 0.297576 0.248145 0.258404 0.238519 0.228340 0.245999 0.00000 -2.31346569e+00 -6.57557909e-01 1.89258434e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.8802 -1.6713 0.0481 6.1133 -73.1652 -71.9927 -73.7926 -4.5798 -0.1563 0.0781 -0.1817 0.9908 -0.8091 -4.5798 -0.1563 0.0781 -87.6004 40.4184 0.5010 -28.9573 7.5854 0.0568 -7.7592 26.4880 -0.4897 -0.4609 -1680.1625 -1140.2036 -88.2642 104.1434 -1.3182 103.1364 0.0837 -5.2661 3.4691 -452.0903 -298.5117 -213.2928 3.1804 0.5603 47.8530 0 -488.2332717 4.719E-9 1.508E-4 -0.1350794,0.736628,-0.6015486,-3.4049713,-0.1162134,0.0580764 C01 [X(C7H6Br1N1O2)] -2.3134657 -0.6575579 0.0189258 @ -0.000010769 0.000054427 0.000005200 -0.000215794 -0.000196900 0.000042745 -0.000384705 0.000031911 0.000067864 0.000676831 0.000175554 -0.000152075 0.000103206 0.000161345 -0.000020047 -0.000059609 0.000099497 -0.000023427 -0.000247222 -0.000340251 0.000055208 0.000085008 -0.000144697 0.000044482 0.000249117 0.000166492 -0.000007668 -0.000207139 -0.000001051 -0.000001521 0.000030166 -0.000047836 -0.000018473 0.000025959 0.000014283 -0.000000075 -0.000013089 0.000020127 -0.000003697 0.000004417 0.000002928 -0.000006331 -0.000009164 0.000014294 0.000031666 0.000008604 0.000016129 -0.000034152 -0.000035817 -0.000026252 0.000020300 209.98439999999988 AuxInfo=1/0/N:11,8,10,6,5,9,7,1,4,2,3/E:(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.1,11.1/rA:17BrO1O1NC3C3C3C3C3C3CHHHHHH/rB:;;s2s3;;s5;s4s6;s5;s1s7;s8s9;s5;s6;s8;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000079224 EM64L-G09RevD.01 12-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 45 C1[X(C7H6BrNO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 209.98439999999988 0 1 AuxInfo=1/0/N:11,8,10,6,5,9,7,1,4,2,3/E:(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.1,11.1/rA:17BrO1O1NC3C3C3C3C3C3CHHHHHH/rB:;;s2s3;;s5;s4s6;s5;s1s7;s8s9;s5;s6;s8;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20533.inp" -scrdir="/scratch/" chk=000079224-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000079224 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 79 16 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 78.9183361 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 0 0 0 0 0 0 0 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 (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| 0.000637 0.000146 0.149430 0.041721 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.629496e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 544.0038827952 123 283 123 39 39 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 17 17 17 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 209.98439999999988 AuxInfo=1/0/N:11,8,10,6,5,9,7,1,4,2,3/E:(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.1,11.1/rA:17BrO1O1NC3C3C3C3C3C3CHHHHHH/rB:;;s2s3;;s5;s4s6;s5;s1s7;s8s9;s5;s6;s8;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;; 0.000000 4.732824 0.000000 2.967045 2.271978 0.000000 3.438610 1.294540 1.285774 0.000000 4.817834 4.107296 4.860126 3.786568 0.000000 4.317019 2.699440 3.637464 2.461818 1.409662 0.000000 3.018782 2.382785 2.401117 1.493534 2.469888 1.417070 0.000000 4.205244 4.970586 5.115570 4.304299 1.418633 2.419674 2.814846 0.000000 1.949697 3.708346 2.926908 2.579046 2.873737 2.460292 1.422031 2.459030 0.000000 2.858507 4.813357 4.333799 3.840871 2.462617 2.801259 2.433632 1.408970 1.414492 0.000000 6.333623 5.011654 6.179012 5.001151 1.516604 2.545700 3.858872 2.561411 4.390211 3.858213 0.000000 5.166952 2.263286 3.868473 2.585326 2.185699 1.093915 2.148662 3.426797 3.430524 3.894362 2.777047 0.000000 5.017142 6.037926 6.193092 5.400033 2.181970 3.419114 3.910482 1.095800 3.441394 2.164184 2.777830 4.346911 0.000000 2.894558 5.801450 5.025168 4.736612 3.449949 3.895037 3.424315 2.172590 2.166477 1.093794 4.732655 4.988125 2.486475 0.000000 6.841705 4.828371 6.291674 5.052519 2.178042 2.748742 4.135546 3.402534 4.906184 4.588612 1.103786 2.605750 3.722018 5.527456 0.000000 6.796686 6.005940 7.007624 5.888961 2.178417 3.439969 4.631702 2.701532 4.909965 4.098657 1.103240 3.806271 2.485763 4.791185 1.787041 0.000000 6.799628 5.285685 6.545334 5.360894 2.172741 3.014024 4.307725 3.149307 4.885236 4.393519 1.106770 3.104740 3.313440 5.246725 1.779099 1.781682 0.000000 C7H6BrNO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 209.98439999999988 AuxInfo=1/0/N:11,8,10,6,5,9,7,1,4,2,3/E:(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.1,11.1/rA:17BrO1O1NC3C3C3C3C3C3CHHHHHH/rB:;;s2s3;;s5;s4s6;s5;s1s7;s8s9;s5;s6;s8;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;; 1.1530722 0.5806920 0.3871470 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= 3003 NPrTT= 15285 LenC2= 2885 LenP2D= 10424. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 123 RedAO= T EigKep= 6.48D-04 NBF= 123 NBsUse= 123 1.00D-06 EigRej= -1.00D+00 NBFU= 123 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= 122 122 122 122 122 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 1 1 -487.911697960939 -487.812149780533 0.099548180406 -488.133084852077 -0.320935071543 -487.796195206968 0.336889645109 -488.195346987930 -0.399151780962 -488.227563099078 -0.032216111148 -488.231196020659 -0.003632921581 -488.233170531448 -0.001974510790 -488.233249401214 -0.000078869766 -488.233254600109 -0.000005198895 -488.233254857207 -0.000000257097 -488.233254898583 -0.000000041376 -488.233254906742 -0.000000008160 -488.233254907906 -0.000000001163 -488.233254908086 -0.000000000180 -488.233254908101 -0.000000000015 -488.233254908 16 4.771597611734e+02 -2.222577431505e+03 7.131805326280e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=30118851. IVT= 65647 IEndB= 65647 NGot= 939524096 MDV= 910376699 LenX= 910376699 LenY= 910361129 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= 7626 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 17. Will process 18 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111 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= 939523799 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=30108871. 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= 7626 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 52 vectors produced by pass 0 Test12= 6.07D-15 1.85D-09 XBig12= 4.50D+02 1.31D+01. AX will form 52 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 6.07D-15 1.85D-09 XBig12= 7.39D+02 8.00D+00. 51 vectors produced by pass 2 Test12= 6.07D-15 1.85D-09 XBig12= 2.59D+00 3.50D-01. 51 vectors produced by pass 3 Test12= 6.07D-15 1.85D-09 XBig12= 3.39D-03 6.16D-03. 42 vectors produced by pass 4 Test12= 6.07D-15 1.85D-09 XBig12= 5.49D-07 8.20D-05. 9 vectors produced by pass 5 Test12= 6.07D-15 1.85D-09 XBig12= 4.67D-11 7.66D-07. 2 vectors produced by pass 6 Test12= 6.07D-15 1.85D-09 XBig12= 6.71D-15 7.89D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 258 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 108.04 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 160.304 0.600 120.383 -0.415 0.037 43.429 354.886 -23.825 263.760 -0.384 0.024 63.504 (Enter /mnt/data/applications/G09/g09/l716.exe) PT502.400S 2017-06-12T10:32:11.000+02:00 -18.80499 -18.80177 -14.21683 -9.99727 -9.99328 -9.95354 -9.94753 -9.94523 -9.94341 -9.91703 -1.11467 -0.95800 -0.83646 -0.77633 -0.75412 -0.71752 -0.65649 -0.64215 -0.57975 -0.54094 -0.49321 -0.47325 -0.46798 -0.46196 -0.43492 -0.42275 -0.40089 -0.39523 -0.37163 -0.36117 -0.35289 -0.33912 -0.29451 -0.27915 -0.27202 -0.26739 -0.25544 -0.23913 -0.23098 -0.14216 -0.07463 -0.06765 -0.05817 0.04321 0.04608 0.04695 0.05996 0.06524 0.08221 0.09622 0.12419 0.13189 0.14054 0.14756 0.15741 0.16368 0.17296 0.20263 0.21403 0.22425 0.22476 0.25598 0.27625 0.27927 0.30578 0.31160 0.31521 0.33516 0.35089 0.35341 0.36078 0.37306 0.37644 0.38601 0.39485 0.40072 0.40327 0.43871 0.45412 0.46659 0.47649 0.50698 0.53950 0.54298 0.55769 0.58047 0.58947 0.62574 0.66961 0.67565 0.68686 0.70947 0.72891 0.73374 0.83019 0.84844 0.87059 0.89461 0.93265 0.95065 0.99237 1.03369 1.05084 1.06604 1.08981 1.14277 1.24453 1.27191 1.35656 1.40281 1.55687 1.74705 7.95022 22.24167 22.50426 22.53879 22.59829 22.62880 22.64949 22.74494 31.33636 41.45043 41.55333 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Br O O N C C C C C C C H H H H H H 0.096484 -0.210229 -0.181838 0.022484 0.486764 -0.498881 0.489644 -0.408858 -0.374929 -0.142217 -0.795409 0.297567 0.248143 0.258380 0.238527 0.228350 0.246017 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 C C C C C C C 0.096484 -0.210229 -0.181838 0.022484 0.486764 -0.201314 0.489644 -0.160715 -0.374929 0.116163 -0.082515 0.00000 -1.60443050e+00 -1.79167887e+00 2.11949349e-02 1.60304136e+02 6.00443522e-01 1.20383054e+02 -4.15351194e-01 3.72004702e-02 4.34291751e+01 -37.9515 -30.6897 -9.5389 -0.8978 -0.0003 -0.0003 -0.0002 8.6411 86.1875 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 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 -37.9154 -30.5808 86.1845 158.9719 172.4822 214.6286 270.6887 294.6289 353.6423 398.7738 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