Gaussian 09 GINC-KIMIK2125 CBGUSER 000078731 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 253.99389999999988 0 1 AuxInfo=1/0/N:10,12,9,14,7,8,11,13,1,6,2,3,4,5/E:(13,14)/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,12.1,13.1,14.1/rA:20BrOO1O1O1NC3C3C3C3C3C3C3CHHHHHH/rB:;;;;s4s5;;s6;s7s8;s7;s2s8;s10s11;s3s7;s1s13;s9;s10;s12;s14;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31033.inp" -scrdir="/scratch/" chk=000078731.chk nprocshared=8 mem=31GB #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 000078731 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 79 16 16 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 78.9183361 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 2 0 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 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 2 2 3 4 5 6 7 7 7 8 8 9 10 10 11 12 13 14 14 14 11 20 13 6 6 8 9 10 13 9 11 15 12 16 12 17 14 18 19 1.9435 1.3635 0.9726 1.2472 1.2537 1.2537 1.4223 1.3949 1.3948 1.4544 1.3949 1.395 1.0874 1.3948 1.0854 1.3949 1.0868 1.53 1.0922 1.0922 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 4 4 5 9 9 10 6 6 9 7 7 8 7 7 12 2 2 8 10 10 11 3 3 7 1 1 1 13 13 18 2 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 20 5 8 8 10 13 13 9 11 11 8 15 15 12 16 16 8 12 12 11 17 17 7 14 14 13 18 19 18 19 19 109.1051 122.2218 118.8837 118.8945 120.0046 120.0355 119.9598 119.2811 120.7252 119.9936 120.0005 119.2879 120.7117 119.9964 122.5753 117.4282 121.0618 118.9412 119.9969 120.008 119.2136 120.7784 120.1557 120.7031 119.1374 111.0726 105.6654 106.2484 110.8501 110.7293 112.0771 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 20 4 4 5 5 10 10 13 13 9 9 13 13 9 9 10 10 6 6 11 11 6 6 9 9 7 7 16 16 2 2 8 8 3 3 3 7 7 7 2 2 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 13 13 13 11 11 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 9 9 9 9 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 14 14 8 12 9 11 9 11 8 15 8 15 12 16 12 16 3 14 3 14 7 15 7 15 2 12 2 12 11 17 11 17 10 17 10 17 1 18 19 1 18 19 179.9911 0.0216 -0.0016 -179.9812 179.9742 -0.0053 0.0047 179.9943 179.9751 -0.0353 0.0 179.8518 -179.9704 -0.1186 -0.6721 -179.9684 179.2983 0.002 -179.9845 0.0261 -0.0047 -179.9942 0.0103 179.9794 -179.9691 0.0 -0.0047 179.9595 -179.864 0.1002 179.9745 0.0109 0.0047 -179.9589 3.4287 120.5839 -114.3745 -177.2789 -60.1237 64.9179 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 101 120 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4560 NPrTT= 23517 LenC2= 4235 LenP2D= 14794. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 153 RedAO= T EigKep= 3.89D-04 NBF= 153 NBsUse= 153 1.00D-06 EigRej= -1.00D+00 NBFU= 153 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00344 0.01238 0.01397 0.01906 0.01928 0.02134 0.02152 0.02154 0.02156 0.02157 0.02159 0.02160 0.02175 0.03532 0.06751 0.07492 0.09744 0.14756 0.15004 0.16000 0.16021 0.16076 0.16131 0.18037 0.20184 0.22216 0.22622 0.23421 0.24448 0.24930 0.25000 0.25013 0.25387 0.25754 0.28661 0.33642 0.34603 0.34843 0.35101 0.35192 0.35370 0.39385 0.39945 0.42424 0.43448 0.45871 0.46368 0.48313 0.51864 0.52828 0.54806 0.69468 0.80619 0.82817 RFO step: Lambda=-2.15911338D-08. 1 2 0.00038493 0.00000014 0.00000009 0.00000006 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 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 3.77184 2.61335 1.87639 2.37465 2.44451 2.43028 2.81512 2.67225 2.68857 2.84467 2.65864 2.70258 2.06792 2.64847 2.06829 2.68814 2.07383 2.90317 2.08476 2.08478 1.93284 2.16333 2.04182 2.07803 2.06645 2.05672 2.16002 2.03902 2.14540 2.09876 2.11907 2.08640 2.07771 2.10413 2.11091 2.06815 2.11088 2.11199 2.06032 2.11765 2.09078 2.07476 2.11380 2.14386 2.02553 1.97933 1.85275 1.85256 1.93398 1.93396 1.90726 -3.14146 0.00005 -0.00087 3.14072 3.14071 -0.00088 0.00006 -3.14151 3.14152 -0.00006 0.00007 3.14154 -3.14137 0.00010 -0.00205 3.13952 3.13940 -0.00222 3.14144 -0.00017 -0.00016 3.14142 0.00002 -3.14148 -3.14157 0.00011 -0.00012 3.14146 -3.14159 -0.00001 -3.14148 0.00013 0.00003 -3.14155 0.00145 2.08302 -2.07987 -3.14011 -1.05854 1.06176 0.00000 0.00001 0.00001 0.00002 0.00000 -0.00003 0.00007 -0.00002 0.00000 -0.00003 -0.00002 0.00002 0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00003 0.00000 0.00000 0.00000 -0.00002 0.00003 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00002 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00003 -0.00004 0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00002 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00003 0.00007 0.00004 0.00008 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00007 -0.00008 -0.00008 -0.00011 -0.00012 -0.00012 0.00001 0.00002 0.00001 0.00003 -0.00001 -0.00006 0.00020 -0.00002 -0.00001 -0.00006 -0.00003 0.00003 0.00001 -0.00001 0.00000 -0.00003 0.00000 0.00003 -0.00001 0.00000 -0.00004 -0.00012 0.00004 0.00008 0.00001 -0.00001 -0.00001 -0.00002 0.00005 -0.00003 0.00002 -0.00004 0.00002 -0.00002 0.00003 -0.00001 0.00001 -0.00003 0.00002 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 -0.00004 0.00000 0.00004 -0.00001 -0.00002 0.00003 0.00001 0.00000 -0.00008 -0.00008 -0.00009 -0.00009 -0.00003 -0.00004 0.00002 0.00002 -0.00001 0.00005 -0.00007 -0.00001 0.00052 0.00052 0.00058 0.00058 0.00005 0.00005 0.00005 0.00006 -0.00003 -0.00002 -0.00004 -0.00003 0.00003 0.00005 -0.00002 0.00000 0.00000 -0.00002 -0.00002 -0.00004 -0.00043 -0.00047 -0.00044 -0.00043 -0.00047 -0.00044 0.00001 0.00001 0.00001 0.00002 -0.00002 -0.00008 0.00021 -0.00002 -0.00002 -0.00005 -0.00005 0.00002 0.00001 -0.00001 0.00000 -0.00003 0.00000 0.00001 -0.00001 0.00000 -0.00003 -0.00009 0.00000 0.00009 0.00002 -0.00001 -0.00001 -0.00004 0.00006 -0.00001 0.00000 -0.00002 0.00002 -0.00001 0.00003 -0.00002 0.00002 -0.00003 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00004 0.00000 0.00004 -0.00002 -0.00001 0.00003 0.00002 0.00000 -0.00007 -0.00008 -0.00010 -0.00011 -0.00004 -0.00004 0.00003 0.00002 -0.00001 0.00005 -0.00007 -0.00001 0.00056 0.00060 0.00062 0.00066 0.00005 0.00006 0.00005 0.00006 -0.00003 -0.00002 -0.00004 -0.00003 0.00004 0.00006 -0.00002 0.00000 -0.00001 -0.00003 -0.00002 -0.00004 -0.00050 -0.00054 -0.00052 -0.00054 -0.00058 -0.00057 3.77185 2.61336 1.87640 2.37467 2.44449 2.43020 2.81533 2.67222 2.68855 2.84462 2.65859 2.70260 2.06793 2.64846 2.06829 2.68811 2.07382 2.90318 2.08476 2.08478 1.93280 2.16324 2.04182 2.07812 2.06647 2.05671 2.16001 2.03898 2.14546 2.09875 2.11907 2.08638 2.07773 2.10411 2.11094 2.06813 2.11089 2.11196 2.06033 2.11764 2.09077 2.07477 2.11380 2.14385 2.02553 1.97929 1.85275 1.85261 1.93396 1.93395 1.90729 -3.14145 0.00005 -0.00094 3.14065 3.14061 -0.00099 0.00003 -3.14156 3.14154 -0.00004 0.00006 -3.14159 -3.14144 0.00009 -0.00149 3.14011 3.14002 -0.00156 3.14148 -0.00011 -0.00010 3.14148 -0.00001 -3.14151 3.14158 0.00008 -0.00008 3.14151 3.14157 -0.00002 -3.14149 0.00010 0.00001 -3.14159 0.00095 2.08248 -2.08039 -3.14065 -1.05912 1.06119 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000069 0.000012 0.002066 0.000385 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.653088e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 2 2 3 4 5 6 7 7 7 8 8 9 10 10 11 12 13 14 14 14 11 20 13 6 6 8 9 10 13 9 11 15 12 16 12 17 14 18 19 1.996 1.3829 0.9929 1.2566 1.2936 1.286 1.4897 1.4141 1.4227 1.5053 1.4069 1.4301 1.0943 1.4015 1.0945 1.4225 1.0974 1.5363 1.1032 1.1032 -DE/DX = 0.0|-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 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 11 4 4 5 9 9 10 6 6 9 7 7 8 7 7 12 2 2 8 10 10 11 3 3 7 1 1 1 13 13 18 2 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 20 5 8 8 10 13 13 9 11 11 8 15 15 12 16 16 8 12 12 11 17 17 7 14 14 13 18 19 18 19 19 110.7435 123.9499 116.9878 119.0623 118.3989 117.8414 123.7597 116.8273 122.9225 120.2502 121.4136 119.5421 119.0443 120.5575 120.9464 118.4961 120.9443 121.008 118.0477 121.3321 119.7929 118.875 121.1117 122.8339 116.0544 113.4072 106.1545 106.1442 110.8092 110.8077 109.278 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 20 20 4 4 5 5 10 10 13 13 9 9 13 13 9 9 10 10 6 6 11 11 6 6 9 9 7 7 16 16 2 2 8 8 3 3 3 7 7 2 2 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 13 13 11 11 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 9 9 9 9 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 14 8 12 9 11 9 11 8 15 8 15 12 16 12 16 3 14 3 14 7 15 7 15 2 12 2 12 11 17 11 17 10 17 10 17 1 18 19 1 18 -179.9924 0.0026 -0.0498 179.9503 179.9493 -0.0507 0.0037 -179.9954 179.9957 -0.0034 0.0043 -180.003 -179.9872 0.0056 -0.1172 179.881 179.8743 -0.1274 179.9911 -0.0099 -0.009 179.99 0.0014 -179.9938 180.0014 0.0063 -0.0069 179.9922 180.0001 -0.0007 -179.9936 0.0073 0.0016 -179.9975 0.0833 119.3485 -119.1676 -179.9149 -60.6497 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 253.99389999999988 AuxInfo=1/0/N:10,12,9,14,7,8,11,13,1,6,2,3,4,5/E:(13,14)/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,12.1,13.1,14.1/rA:20BrOO1O1O1NC3C3C3C3C3C3C3CHHHHHH/rB:;;;;s4s5;;s6;s7s8;s7;s2s8;s10s11;s3s7;s1s13;s9;s10;s12;s14;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 8.339982 0.000000 2.961047 6.331308 0.000000 7.747879 4.078224 4.862857 0.000000 8.884970 2.468226 6.273159 2.195330 0.000000 7.752841 2.825713 5.059085 1.253662 1.253692 0.000000 4.258022 4.153067 2.343733 4.107208 4.721197 3.710645 0.000000 6.617651 2.401633 4.176027 2.305902 2.306056 1.422301 2.416089 0.000000 5.329558 3.669100 2.782163 2.712713 3.563965 2.430927 1.394946 1.394906 0.000000 4.821332 3.652399 3.597719 4.933331 4.949153 4.212134 1.394802 2.789908 2.416049 0.000000 6.993408 1.363471 4.989005 3.575831 2.742700 2.448757 2.789755 1.394999 2.416051 2.416058 0.000000 6.215520 2.376028 4.758277 4.721859 4.136454 3.722293 2.415833 2.416085 2.789702 1.394812 1.394899 0.000000 2.873401 5.607426 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7.180029 1.382926 5.100009 3.699032 2.892704 2.565219 2.864547 1.430143 2.460061 2.461938 0.000000 6.366544 2.441896 4.861020 4.819517 4.309285 3.839256 2.452728 2.445810 2.808058 1.401510 1.422504 0.000000 2.963178 5.751320 1.256610 4.979245 6.133058 4.961447 1.505332 3.812431 2.500795 2.582732 4.368527 3.856826 0.000000 1.995971 6.618121 2.456164 6.470288 7.425866 6.329231 2.580261 5.040446 3.871498 2.977286 5.267847 4.378744 1.536292 0.000000 5.476160 4.605681 2.480598 2.327575 3.918408 2.636925 2.173270 2.161406 1.094294 3.431346 3.445800 3.902335 2.683582 4.205279 0.000000 4.583089 4.591036 4.085306 6.062685 6.174039 5.406797 2.196265 3.918714 3.439378 1.094492 3.439878 2.150774 2.839372 2.625480 4.351834 0.000000 7.000424 2.674299 5.834421 5.806407 4.994736 4.733609 3.445434 3.439860 3.905481 2.167251 2.176132 1.097423 4.746523 5.009353 4.999756 2.468982 0.000000 2.535010 6.575099 3.171029 6.829428 7.599139 6.575198 2.868826 5.229323 4.197564 2.938947 5.280321 4.271715 2.186659 1.103209 4.658629 2.407819 4.772612 0.000000 2.534864 6.577297 3.170072 6.832372 7.601673 6.577868 2.870171 5.231676 4.199619 2.939864 5.282391 4.273128 2.186646 1.103217 4.660659 2.407390 4.773630 1.799389 0.000000 8.833857 0.992942 7.020120 5.215883 3.597466 3.935490 4.690749 3.278050 4.427302 3.880417 1.967518 2.484485 6.183659 6.854576 5.391698 4.563998 2.282855 6.719541 6.721492 0.000000 1.3886955 0.1815176 0.1607007 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= 151 151 151 151 151 MxSgAt= 20 MxSgA2= 20. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4560 NPrTT= 23517 LenC2= 4224 LenP2D= 14656. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 153 RedAO= T EigKep= 4.49D-04 NBF= 153 NBsUse= 153 1.00D-06 EigRej= -1.00D+00 NBFU= 153 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= 151 151 151 151 151 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 1 1 -676.192219883779 -675.542553067625 0.649666816154 -674.048577359400 1.493975708225 -676.287950006945 -2.239372647545 -676.264692532163 0.023257474782 -676.491781323913 -0.227088791750 -676.537384311925 -0.045602988012 -676.551739857690 -0.014355545765 -676.553594082248 -0.001854224558 -676.553794962080 -0.000200879831 -676.553825790606 -0.000030828527 -676.553837705417 -0.000011914811 -676.553848175502 -0.000010470085 -676.553851918210 -0.000003742708 -676.553853119467 -0.000001201257 -676.553853349114 -0.000000229647 -676.553853374290 -0.000000025175 -676.553853376546 -0.000000002256 -676.553853377160 -0.000000000615 -676.553853377161 -0.000000000001 -676.553853377 20 6.657933015260e+02 -3.229294913732e+03 1.061436965343e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=71318885. IVT= 90959 IEndB= 90959 NGot= 4160749568 MDV= 4091256739 LenX= 4091256739 LenY= 4091232889 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= 11781 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 3.55052200e-01 -3.37236113e+00 -2.26540016e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 35 8 8 8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 0.019542254 0.007094485 0.000264052 -0.015793710 0.006603422 0.000093294 0.003419496 0.021427662 0.000197296 0.018521280 0.051404266 -0.000081750 -0.045242264 -0.017571630 0.000207154 -0.003649230 0.000676208 -0.000004975 0.003648823 -0.006944671 0.000310753 0.020267483 0.000288460 -0.000095279 -0.002043752 0.008095221 0.000061718 -0.011323906 -0.020668122 -0.000018878 -0.009484251 -0.017087809 0.000042222 0.019164543 -0.005072658 -0.000150435 0.014692271 0.008217810 -0.001431417 -0.007620349 0.001106345 0.001581566 -0.000794703 0.004385331 -0.000031134 0.006108762 -0.001490090 0.000020140 -0.003113308 -0.006419416 0.000010091 -0.001927483 -0.007375819 0.002487907 -0.001583526 -0.006889520 -0.003478604 -0.002788431 -0.019779473 0.000016279 0.051404266 0.012521077 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -676.570057426818 -676.570071128837 -0.000013702018 -676.570070755204 0.000000373632 -676.570071130213 -0.000000375009 -676.570071248207 -0.000000117994 -676.570071270155 -0.000000021948 -676.570071270738 -0.000000000584 -676.570071270799 -0.000000000061 -676.570071270819 -0.000000000020 -676.570071271 9 6.647861196202e+02 -3.193749856704e+03 1.044369618019e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=71318885. IVT= 90959 IEndB= 90959 NGot= 4160749568 MDV= 4091256739 LenX= 4091256739 LenY= 4091232889 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= 11781 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.847117 -18.806471 -18.804203 -18.785179 -14.220479 -10.037655 -10.025310 -10.000288 -9.979056 -9.970079 -9.964829 -9.963138 -9.959304 -1.117401 -1.032040 -0.983719 -0.960473 -0.841193 -0.776921 -0.765279 -0.738404 -0.681759 -0.664678 -0.621063 -0.589488 -0.550637 -0.524043 -0.485654 -0.482983 -0.478317 -0.471434 -0.449596 -0.443838 -0.437891 -0.410046 -0.407210 -0.398187 -0.372172 -0.368583 -0.359474 -0.351091 -0.332541 -0.286962 -0.271972 -0.261333 -0.256738 -0.252875 -0.251045 -0.240847 -0.234763 -0.145897 -0.125293 -0.077805 -0.068237 -0.035491 -0.012153 0.025889 0.032581 0.042099 0.049729 0.067146 0.079033 0.097744 0.100892 0.118445 0.127416 0.141031 0.152739 0.153646 0.160963 0.190720 0.206648 0.210851 0.225947 0.227604 0.244544 0.264801 0.271257 0.278883 0.286553 0.301248 0.303981 0.316054 0.318712 0.340500 0.348409 0.350845 0.366427 0.370106 0.385654 0.393532 0.394602 0.415558 0.418389 0.441952 0.454655 0.460565 0.464257 0.487737 0.509381 0.521526 0.529807 0.532020 0.564294 0.584780 0.589935 0.620563 0.639791 0.656790 0.661824 0.676043 0.688745 0.731498 0.737959 0.757457 0.779229 0.797088 0.809967 0.835833 0.852221 0.875158 0.909007 0.941487 0.951124 1.008893 1.032255 1.045581 1.075280 1.099330 1.115923 1.131184 1.252291 1.288737 1.352444 1.399219 1.561514 1.651248 1.681157 1.756002 6.835169 22.216865 22.465786 22.513945 22.541776 22.569402 22.629336 22.662276 22.727762 31.331021 41.446421 41.468858 41.517291 41.552766 29.115963 29.116409 29.116683 29.116647 22.047054 15.956631 15.955820 15.953972 15.956367 15.954321 15.953961 15.953482 15.952814 2.494971 2.586195 2.627671 2.821042 1.621389 1.279479 1.420128 1.685688 1.387406 1.948722 1.605696 1.729114 1.650437 2.019707 1.640940 2.074080 1.658898 1.455613 0.990148 2.368307 1.292601 1.424599 1.696730 2.020537 1.445230 1.469977 1.692892 1.939082 1.746357 1.312927 2.450627 2.391772 1.324259 0.787515 1.184254 2.581722 2.416227 2.420424 1.895269 1.761514 1.362824 1.997977 1.606094 1.065822 1.918446 0.269839 0.258302 1.981069 2.143212 1.639458 1.214907 1.717678 1.956820 2.043560 1.624428 1.300411 2.360686 1.967384 1.880680 1.530018 1.263449 2.242513 1.720781 1.223238 1.669494 1.281939 1.590376 2.181877 1.333678 1.892086 2.090765 2.380818 1.961535 1.506762 1.769831 1.492319 2.172655 1.694351 2.009588 1.522402 2.599773 1.937192 1.159221 1.251032 1.425854 2.814375 2.378354 2.057226 2.739848 2.041509 3.084696 2.309202 2.413010 2.279273 2.297034 2.477692 2.579381 2.473788 2.648656 2.274807 2.343189 2.648615 2.418055 2.239223 2.821682 2.579706 2.822195 2.705609 2.947234 2.776948 2.955224 2.954991 2.985313 2.565912 2.951673 2.986020 2.663756 2.835617 2.669574 2.758272 3.755502 3.143089 4.899226 5.146441 5.107357 5.321757 3.192869 57.406788 57.414649 57.405021 57.400327 57.395104 57.388018 57.398647 57.382730 80.066514 105.850859 105.845972 105.844217 105.838622 6.647861196202D+02 PT1008.400S 2017-06-12T13:44:10.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Br O O O O N C C C C C C C C H H H H H H 0.068529 -0.343667 -0.176425 -0.194307 -0.160004 0.020082 0.392812 0.270332 -0.487622 -0.348137 0.213663 -0.409057 0.202127 -0.849160 0.343993 0.256402 0.238898 0.295848 0.299423 0.366271 0.00000 -10.03765 -10.02531 -10.00029 -9.97906 -9.97008 -9.96483 -9.96314 -9.95930 -1.11740 -1.03204 -0.98372 -0.96047 -0.84119 -0.77692 -0.76528 -0.73840 -0.68176 -0.66468 -0.62106 -0.58949 -0.55064 -0.52404 -0.48565 -0.48298 -0.47832 -0.47143 -0.44960 -0.44384 -0.43789 -0.41005 -0.40721 -0.39819 -0.37217 -0.36858 -0.35947 -0.35109 -0.33254 -0.28696 -0.27197 -0.26133 -0.25674 -0.25288 -0.25104 -0.24085 -0.23476 -0.14590 -0.12529 -0.07781 -0.06824 -0.03549 -0.01215 0.02589 0.03258 0.04210 0.04973 0.06715 0.07903 0.09774 0.10089 0.11844 0.12742 0.14103 0.15274 0.15365 0.16096 0.19072 0.20665 0.21085 0.22595 0.22760 0.24454 0.26480 0.27126 0.27888 0.28655 0.30125 0.30398 0.31605 0.31871 0.34050 0.34841 0.35084 0.36643 0.37011 0.38565 0.39353 0.39460 0.41556 0.41839 0.44195 0.45466 0.46056 0.46426 0.48774 0.50938 0.52153 0.52981 0.53202 0.56429 0.58478 0.58994 0.62056 0.63979 0.65679 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-0.02323 0.00030 0.30970 -0.00020 -0.20290 -0.26804 -0.19680 -0.00200 -0.12722 -0.18230 -0.00033 -0.06679 -0.00001 0.08000 -0.18167 -0.16308 0.19658 0.00165 -0.09372 0.32567 -0.05583 -0.01660 0.15758 0.58380 -0.00383 0.36297 0.00012 0.00037 -0.49467 0.00214 0.21374 -0.33705 -1.15835 -0.22194 -1.39395 -0.32812 0.19301 -0.27860 -0.70216 -0.00163 0.42802 -0.00028 0.72866 -0.03048 0.32654 -0.25623 0.01810 -0.13268 -0.04012 -0.00764 -0.25795 0.04447 0.31943 0.07797 -0.11728 -0.00337 -0.03350 -0.00119 0.02598 0.05836 0.04920 -0.03373 -0.00497 -0.00489 -0.01312 -0.00784 -0.00025 -0.00342 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 1.21496 0.77339 0.98269 1.28601 1.37296 0.23622 0.46451 0.55626 0.02156 0.02242 0.02288 1.13235 0.85933 0.95764 0.89612 1.10177 1.05590 1.28739 0.32840 0.23529 0.50019 1.13257 0.85908 0.98186 0.87005 1.34969 1.06386 0.94213 0.42991 0.19961 0.33996 1.13277 0.85881 0.99195 0.93112 1.33447 0.90495 1.04498 0.42737 0.20169 0.37235 1.13279 0.85877 0.99608 0.92862 0.92311 1.33287 1.02248 0.20388 0.40705 0.36042 1.15966 0.83048 0.89457 0.64360 0.97213 0.96772 0.96858 0.11311 0.11543 0.31146 1.17434 0.81391 0.75050 0.47145 0.89935 0.90991 0.80578 -0.08398 -0.32235 0.24096 1.17433 0.81392 0.75783 0.39554 0.86321 0.85260 0.87118 -0.09768 -0.12972 0.23520 1.17439 0.81389 0.75697 0.61015 0.90489 0.99622 0.70490 0.13619 0.19011 0.17927 1.17441 0.81396 0.75631 0.57330 0.93838 0.93274 0.73125 0.10531 0.07259 0.22624 1.17446 0.81394 0.77904 0.31821 0.80887 0.92900 0.78619 0.03262 -0.03109 0.18199 1.17431 0.81411 0.74566 0.54511 0.90626 0.92565 0.80791 0.04212 0.13715 0.26699 1.17461 0.81381 0.79167 0.31794 0.91695 0.86844 0.67978 0.00799 0.05677 0.16427 1.17437 0.81409 0.71722 0.89843 0.76001 0.89967 0.96354 0.12194 0.21036 0.25689 0.49731 0.16541 0.51580 0.23608 0.51110 0.25532 0.50451 0.20300 0.50449 0.20301 0.47995 0.14878 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Br O O O O N C C C C C C C C H H H H H H 0.046143 -0.354384 -0.168732 -0.200461 -0.166069 0.023248 0.340143 0.263586 -0.466982 -0.324489 0.206777 -0.365277 0.207777 -0.816536 0.337289 0.248122 0.233581 0.292496 0.292497 0.371270 0.00000 2.74062335e-01 -3.46261125e+00 -8.04539066e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.6966 -8.8011 -0.0204 8.8286 -113.4536 -83.1946 -88.8852 3.1845 0.0660 0.0419 -18.2758 11.9832 6.2926 3.1845 0.0660 0.0419 -157.0886 -73.6927 1.1749 -74.4545 -61.3313 0.2857 -56.5281 3.4361 0.2168 0.1420 -5417.6321 -860.3378 -100.8621 39.0877 6.4635 64.1793 -0.6730 5.0899 -0.9214 -951.5882 -835.3950 -179.1744 -0.1670 2.1095 -26.5443 0 -676.5700713 9.984E-9 1.657E-5 -13.5876146,8.9092258,4.6783888,2.3676158,0.0490735,0.0311156 C01 [X(C8H6Br1N1O4)] 0.2740623 -3.4626112 -0.0080454 @ -0.000003603 0.000007436 0.000000314 -0.000011722 -0.000000446 0.000000209 0.000004124 0.000023414 0.000008391 -0.000011360 -0.000002956 -0.000000422 0.000023920 0.000028711 -0.000002284 -0.000062839 0.000019029 0.000001247 0.000011510 0.000021841 -0.000005387 0.000059151 -0.000025817 -0.000000964 -0.000014945 -0.000024225 -0.000006052 0.000000295 -0.000003391 0.000004570 0.000030529 -0.000022048 0.000001076 -0.000004702 0.000009216 -0.000000457 -0.000037816 -0.000022826 -0.000002235 0.000009605 -0.000013667 0.000001359 0.000002625 0.000006316 0.000001116 -0.000000843 -0.000000052 0.000001048 0.000001171 0.000000771 0.000001582 0.000002279 0.000007141 -0.000000873 -0.000004931 0.000002428 -0.000002552 0.000007554 -0.000010875 0.000000315 253.99389999999988 AuxInfo=1/0/N:10,12,9,14,7,8,11,13,1,6,2,3,4,5/E:(13,14)/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,12.1,13.1,14.1/rA:20BrOO1O1O1NC3C3C3C3C3C3C3CHHHHHH/rB:;;;;s4s5;;s6;s7s8;s7;s2s8;s10s11;s3s7;s1s13;s9;s10;s12;s14;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2125 CBGUSER 000078731 EM64L-G09RevD.01 12-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C8H6BrNO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 253.99389999999988 0 1 AuxInfo=1/0/N:10,12,9,14,7,8,11,13,1,6,2,3,4,5/E:(13,14)/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,12.1,13.1,14.1/rA:20BrOO1O1O1NC3C3C3C3C3C3C3CHHHHHH/rB:;;;;s4s5;;s6;s7s8;s7;s2s8;s10s11;s3s7;s1s13;s9;s10;s12;s14;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32014.inp" -scrdir="/scratch/" chk=000078731-Freq.chk nprocshared=8 mem=31GB #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 000078731 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 79 16 16 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 78.9183361 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 2 0 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 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| 0.000135 0.000030 0.006768 0.001838 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.635497e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 808.0240569732 153 355 153 50 50 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 253.99389999999988 AuxInfo=1/0/N:10,12,9,14,7,8,11,13,1,6,2,3,4,5/E:(13,14)/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,12.1,13.1,14.1/rA:20BrOO1O1O1NC3C3C3C3C3C3C3CHHHHHH/rB:;;;;s4s5;;s6;s7s8;s7;s2s8;s10s11;s3s7;s1s13;s9;s10;s12;s14;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 8.549680 0.000000 3.108925 6.453521 0.000000 7.802855 4.238117 4.767958 0.000000 9.095260 2.635716 6.336445 2.277148 0.000000 7.909576 2.951607 5.076474 1.293578 1.286050 0.000000 4.368153 4.247471 2.408303 4.126866 4.848697 3.789909 0.000000 6.768696 2.447808 4.227346 2.375187 2.394656 1.489695 2.460257 0.000000 5.460265 3.726837 2.820457 2.713600 3.636115 2.467841 1.414092 1.406889 0.000000 4.965693 3.725156 3.711632 4.992429 5.101687 4.312315 1.422730 2.824498 2.436706 0.000000 7.180029 1.382925 5.100009 3.699032 2.892704 2.565219 2.864548 1.430144 2.460061 2.461938 0.000000 6.366543 2.441897 4.861020 4.819517 4.309285 3.839256 2.452727 2.445810 2.808058 1.401509 1.422504 0.000000 2.963178 5.751320 1.256610 4.979245 6.133058 4.961447 1.505333 3.812431 2.500796 2.582732 4.368527 3.856825 0.000000 1.995970 6.618121 2.456164 6.470289 7.425867 6.329231 2.580262 5.040446 3.871498 2.977287 5.267848 4.378744 1.536292 0.000000 5.476160 4.605680 2.480598 2.327576 3.918408 2.636924 2.173269 2.161405 1.094294 3.431345 3.445800 3.902334 2.683582 4.205279 0.000000 4.583088 4.591036 4.085307 6.062685 6.174040 5.406797 2.196265 3.918714 3.439379 1.094493 3.439879 2.150774 2.839372 2.625480 4.351834 0.000000 7.000423 2.674299 5.834421 5.806407 4.994736 4.733608 3.445434 3.439861 3.905482 2.167251 2.176133 1.097423 4.746523 5.009353 4.999756 2.468982 0.000000 2.535009 6.575099 3.171029 6.829427 7.599139 6.575198 2.868826 5.229323 4.197564 2.938947 5.280321 4.271715 2.186658 1.103209 4.658628 2.407819 4.772612 0.000000 2.534864 6.577297 3.170072 6.832372 7.601673 6.577868 2.870171 5.231675 4.199619 2.939864 5.282391 4.273128 2.186646 1.103217 4.660658 2.407390 4.773630 1.799390 0.000000 8.833857 0.992943 7.020119 5.215883 3.597466 3.935490 4.690748 3.278050 4.427302 3.880416 1.967518 2.484485 6.183659 6.854577 5.391697 4.563998 2.282854 6.719541 6.721492 0.000000 C8H6BrNO4 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 0 253.99389999999988 AuxInfo=1/0/N:10,12,9,14,7,8,11,13,1,6,2,3,4,5/E:(13,14)/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,12.1,13.1,14.1/rA:20BrOO1O1O1NC3C3C3C3C3C3C3CHHHHHH/rB:;;;;s4s5;;s6;s7s8;s7;s2s8;s10s11;s3s7;s1s13;s9;s10;s12;s14;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;; 1.3886956 0.1815176 0.1607007 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= 4560 NPrTT= 23517 LenC2= 4224 LenP2D= 14656. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 153 RedAO= T EigKep= 4.49D-04 NBF= 153 NBsUse= 153 1.00D-06 EigRej= -1.00D+00 NBFU= 153 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= 151 151 151 151 151 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 1 1 -676.191486876962 -675.471088185324 0.720398691637 -673.937476906514 1.533611278811 -676.236481834773 -2.299004928259 -676.070539908514 0.165941926258 -676.550617001619 -0.480077093105 -676.559351831463 -0.008734829844 -676.569126556223 -0.009774724760 -676.569879453084 -0.000752896861 -676.570040245785 -0.000160792701 -676.570062753920 -0.000022508136 -676.570064009661 -0.000001255740 -676.570064297781 -0.000000288121 -676.570064309989 -0.000000012207 -676.570064311059 -0.000000001070 -676.570064311414 -0.000000000355 -676.570064311472 -0.000000000058 -676.570064311490 -0.000000000018 -676.570064311510 -0.000000000020 -676.570064311512 -0.000000000002 -676.570064312 20 6.647861066071e+02 -3.193749798180e+03 1.044369570288e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=71319133. IVT= 91207 IEndB= 91207 NGot= 4160749568 MDV= 4091256491 LenX= 4091256491 LenY= 4091232641 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= 11781 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 4160749211 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=71234189. 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= 11781 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 61 vectors produced by pass 0 Test12= 8.17D-15 1.59D-09 XBig12= 5.49D+02 1.22D+01. AX will form 61 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 8.17D-15 1.59D-09 XBig12= 6.30D+02 8.48D+00. 60 vectors produced by pass 2 Test12= 8.17D-15 1.59D-09 XBig12= 2.13D+00 4.79D-01. 60 vectors produced by pass 3 Test12= 8.17D-15 1.59D-09 XBig12= 2.72D-03 8.07D-03. 54 vectors produced by pass 4 Test12= 8.17D-15 1.59D-09 XBig12= 8.03D-07 1.82D-04. 17 vectors produced by pass 5 Test12= 8.17D-15 1.59D-09 XBig12= 8.82D-11 9.48D-07. 2 vectors produced by pass 6 Test12= 8.17D-15 1.59D-09 XBig12= 1.95D-14 1.94D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 314 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 130.40 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 206.954 14.402 135.474 0.026 0.004 48.762 408.213 81.531 335.725 0.088 0.031 72.118 (Enter /mnt/data/applications/G09/g09/l716.exe) PT608.300S 2017-06-12T13:46:32.000+02:00 -18.84712 -18.80647 -18.80421 -18.78518 -14.22048 -10.03766 -10.02531 -10.00029 -9.97905 -9.97008 -9.96483 -9.96314 -9.95931 -1.11740 -1.03204 -0.98372 -0.96048 -0.84119 -0.77692 -0.76528 -0.73840 -0.68176 -0.66468 -0.62106 -0.58949 -0.55064 -0.52404 -0.48565 -0.48298 -0.47832 -0.47143 -0.44960 -0.44384 -0.43789 -0.41005 -0.40721 -0.39819 -0.37217 -0.36858 -0.35947 -0.35109 -0.33254 -0.28696 -0.27197 -0.26133 -0.25674 -0.25287 -0.25104 -0.24085 -0.23476 -0.14590 -0.12529 -0.07780 -0.06824 -0.03549 -0.01215 0.02589 0.03258 0.04209 0.04972 0.06715 0.07903 0.09775 0.10089 0.11844 0.12741 0.14103 0.15274 0.15365 0.16096 0.19072 0.20664 0.21087 0.22589 0.22760 0.24456 0.26481 0.27127 0.27890 0.28656 0.30125 0.30399 0.31605 0.31870 0.34051 0.34840 0.35086 0.36637 0.37011 0.38565 0.39352 0.39459 0.41555 0.41839 0.44195 0.45466 0.46053 0.46426 0.48774 0.50938 0.52152 0.52980 0.53202 0.56429 0.58478 0.58994 0.62056 0.63981 0.65680 0.66182 0.67605 0.68875 0.73150 0.73796 0.75746 0.77922 0.79709 0.80996 0.83583 0.85222 0.87515 0.90902 0.94148 0.95112 1.00889 1.03224 1.04558 1.07530 1.09932 1.11591 1.13119 1.25229 1.28873 1.35244 1.39922 1.56152 1.65125 1.68115 1.75601 6.83519 22.21686 22.46579 22.51394 22.54178 22.56940 22.62933 22.66227 22.72776 31.33102 41.44642 41.46886 41.51729 41.55276 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Br O O O O N C C C C C C C C H H H H H H 0.046133 -0.354402 -0.168738 -0.200460 -0.166053 0.023220 0.340048 0.263616 -0.467019 -0.324434 0.206874 -0.365304 0.207782 -0.816491 0.337304 0.248115 0.233577 0.292481 0.292481 0.371270 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Br O O O O N C C C C C C C C 0.046133 0.016868 -0.168738 -0.200460 -0.166053 0.023220 0.340048 0.263616 -0.129715 -0.076319 0.206874 -0.131727 0.207782 -0.231529 0.00000 -1.47130811e-01 3.47033126e+00 7.07030503e-04 2.06954432e+02 1.44022051e+01 1.35474230e+02 2.55062971e-02 4.22938560e-03 4.87615741e+01 -32.8016 -3.6166 -0.0010 -0.0009 -0.0005 4.0332 9.6357 28.1114 61.3508 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -32.7873 28.0798 61.3379 82.4141 101.0697 151.8410 169.2359 199.5849 280.2288 287.6573 340.5870 373.0629 420.8741 449.1936 453.4922 491.7367 538.7388 575.3699 580.4285 654.0171 686.2552 695.3773 733.9331 740.6286 765.4077 805.1725 863.5000 884.1799 953.4379 990.8527 1018.8604 1052.4724 1108.4509 1133.4947 1176.0187 1185.9345 1203.7990 1257.1803 1274.6942 1284.0111 1365.8845 1394.9471 1408.5875 1429.2721 1497.9884 1568.6531 1608.7305 1629.1841 3028.7146 3103.7129 3122.8098 3162.2937 3172.5533 3528.9540 14.1242 13.1526 3.3989 11.0796 4.5843 5.5139 16.4142 10.6229 9.7411 5.5016 9.0511 9.3044 2.1137 8.6412 1.5070 2.9079 5.2974 7.4353 2.9084 7.8214 5.0086 6.7829 5.2002 7.7570 7.7609 1.4753 6.9016 1.8596 1.4427 1.3930 3.6654 2.8310 1.5374 1.1202 1.5349 2.6753 2.6244 1.6860 3.4723 1.4941 7.0070 5.5022 1.0982 5.5738 2.8725 7.1307 8.1969 8.0828 1.0567 1.1064 1.0896 1.0947 1.0915 1.0658 0.0089 0.0061 0.0075 0.0443 0.0276 0.0749 0.2770 0.2493 0.4507 0.2682 0.6186 0.7630 0.2206 1.0273 0.1826 0.4143 0.9059 1.4503 0.5773 1.9711 1.3897 1.9324 1.6504 2.5069 2.6789 0.5635 3.0320 0.8566 0.7727 0.8058 2.2418 1.8476 1.1130 0.8480 1.2507 2.2169 2.2407 1.5700 3.3241 1.4514 7.7021 6.3082 1.2838 6.7086 3.7977 10.3380 12.4987 12.6402 5.7109 6.2795 6.2606 6.4496 6.4726 7.8201 0.6526 0.0216 4.8951 0.9448 0.3709 0.0504 0.1955 0.6826 0.2720 0.0402 6.7702 7.2658 49.6950 0.4287 76.7416 13.3261 35.5171 40.4806 21.8284 34.3870 0.3297 3.4748 0.3666 11.5720 14.7336 61.3485 10.5311 7.5837 0.0046 12.5540 59.9856 96.4273 101.6846 3.5608 161.5108 244.5324 175.5235 52.0943 35.9612 11.0429 64.5321 50.0991 17.8374 6.2062 39.7744 78.1119 150.7680 62.7678 26.1571 1.0707 10.2322 6.4082 16.8172 63.3728 35 8 8 8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 0.00 0.00 -0.01 0.00 0.00 0.19 0.00 0.00 -0.10 0.00 0.00 0.58 0.00 0.00 -0.69 0.00 0.00 -0.03 0.00 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 0.03 0.00 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