Gaussian 09 GINC-KIMIK2019 CBGUSER 000225825 EM64L-G09RevD.01 9-Dec-2017 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 234.00579999999985 0 1 AuxInfo=1/0/N:12,13,8,9,11,7,10,5,6,1,4,2,3/CRV:2.2,3.3,4.3,6.3,7.3,8.3,9.3,11.1/rA:19BrOON1C3C3C3C3C3C3CCC2HHHHHH/rB:;;;s2;s3s5;;s5s7;s6;s1s7s9;s2s3;s7;s4s12;s8;s9;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21957.inp" -scrdir="/scratch/" chk=000225825.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000225825 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 79 16 16 14 12 12 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 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 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 (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 3 4 5 5 6 7 7 7 8 9 9 11 11 12 12 12 10 5 11 6 11 13 6 8 9 8 10 12 14 10 15 16 17 13 18 19 1.9075 1.3843 1.4688 1.386 1.4667 1.1546 1.4309 1.3736 1.3742 1.4233 1.3966 1.509 1.0873 1.4169 1.0902 1.0981 1.0983 1.4534 1.1224 1.1172 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 6 2 2 6 3 3 5 8 8 10 5 5 7 6 6 10 1 1 7 2 2 2 3 3 16 7 7 7 13 13 18 2 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 11 11 6 8 8 5 9 9 10 12 12 7 14 14 10 15 15 7 9 9 3 16 17 16 17 17 13 18 19 18 19 19 106.0897 106.0472 109.9082 127.9728 122.1189 109.9459 128.172 121.8821 120.3948 117.1268 122.4621 116.7958 121.6967 121.5072 115.8879 122.1775 121.9345 120.7233 116.354 122.92 108.0073 107.8022 107.8146 107.9075 107.9248 117.0822 112.2884 108.8241 111.1289 109.2912 109.7158 105.3396 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A33 A34 4 4 13 13 12 12 1 1 -1 -2 175.7917 estimate D2E/DX2|estimate D2E/DX2 179.6078 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 11 11 5 5 5 11 11 6 6 6 2 2 8 8 2 2 6 6 3 3 5 5 10 10 12 12 8 8 12 12 8 8 8 10 10 10 6 6 15 15 2 2 2 2 2 3 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 5 5 11 11 11 6 6 11 11 11 6 6 6 6 8 8 8 8 9 9 9 9 8 8 8 8 10 10 10 10 12 12 12 12 12 12 10 10 10 10 6 8 3 16 17 5 9 2 16 17 3 9 3 9 7 14 7 14 10 15 10 15 5 14 5 14 1 9 1 9 13 18 19 13 18 19 1 7 1 7 -0.2571 179.7326 0.4097 116.7663 -115.9738 0.2542 -179.7404 -0.4081 -116.6961 115.9036 0.0021 179.9971 -179.9883 0.0067 179.9198 -0.2844 -0.0916 179.7041 -179.8478 0.2526 0.1581 -179.7414 0.0055 -179.7907 -178.5658 1.638 179.5517 0.1706 -1.9553 178.6635 -137.9062 100.9657 -14.5889 43.5544 -77.5737 166.8717 -179.6536 -0.2473 0.2461 179.6524 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 104 114 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 19 19 19 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= 4005 NPrTT= 20577 LenC2= 3774 LenP2D= 13482. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 143 RedAO= T EigKep= 4.08D-04 NBF= 143 NBsUse= 143 1.00D-06 EigRej= -1.00D+00 NBFU= 143 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 104 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00098 0.00102 0.01388 0.01777 0.01864 0.02002 0.02049 0.02098 0.02129 0.02200 0.02479 0.04940 0.06661 0.07024 0.07370 0.08110 0.09515 0.11433 0.11744 0.14172 0.15854 0.16032 0.16157 0.16504 0.17527 0.20770 0.23139 0.23814 0.24488 0.24912 0.25118 0.28509 0.31022 0.31330 0.31925 0.32718 0.33837 0.34001 0.34732 0.34953 0.35116 0.37214 0.37757 0.39916 0.40285 0.45405 0.47071 0.48643 0.49669 0.51485 1.16537 RFO step: Lambda=-4.71023243D-08. 1 2 0.00091378 0.00000096 0.00005628 0.00005628 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 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 3.71119 2.67240 2.81380 2.66989 2.81678 2.25422 2.66755 2.63240 2.63570 2.69888 2.67837 2.88770 2.06602 2.68501 2.06218 2.07917 2.08902 2.79474 2.08896 2.08897 1.83398 1.83293 1.92701 2.23056 2.12509 1.92936 2.22706 2.12632 2.07334 2.06944 2.14038 2.06396 2.11499 2.10421 2.03030 2.12608 2.12680 2.10141 2.03441 2.14733 1.87364 1.90316 1.90305 1.90152 1.90121 1.97844 1.96857 1.93274 1.91780 1.88569 1.88610 1.86960 3.14796 3.14812 -0.13515 3.04138 0.21400 2.27154 -1.84312 0.13393 -3.03933 -0.21352 -2.27213 1.84479 0.00067 -3.11139 3.10980 -0.00226 3.11005 -0.03842 0.00697 -3.14150 -3.11124 0.03079 -0.00455 3.13748 -0.00472 -3.13948 3.12905 -0.00571 3.12994 -0.00221 -0.00350 -3.13564 -1.64004 2.52748 0.46552 1.49341 -0.62226 -2.68421 -3.12571 0.00677 0.01545 -3.13526 0.00000 0.00002 -0.00001 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00000 -0.00002 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00001 0.00000 -0.00001 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 0.00007 -0.00006 0.00006 0.00000 -0.00005 0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00006 -0.00006 0.00000 0.00000 0.00000 0.00049 0.00049 0.00017 -0.00013 -0.00001 0.00016 -0.00012 -0.00002 -0.00001 -0.00001 0.00003 0.00003 -0.00002 -0.00001 0.00003 -0.00002 -0.00001 0.00003 -0.00001 -0.00002 0.00038 -0.00010 -0.00006 -0.00010 -0.00006 -0.00003 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00154 0.00120 -0.00249 -0.00245 -0.00260 -0.00155 -0.00120 0.00249 0.00246 0.00261 0.00001 -0.00031 0.00032 0.00000 0.00032 0.00034 -0.00006 -0.00004 -0.00032 -0.00034 0.00006 0.00005 0.00006 0.00004 0.00012 0.00010 0.00004 0.00001 -0.00002 -0.00005 0.00014 0.00014 0.00015 0.00020 0.00020 0.00021 -0.00010 -0.00007 -0.00008 -0.00006 0.00000 -0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 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 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00002 0.00001 -0.00003 -0.00002 -0.00003 -0.00001 -0.00001 0.00002 0.00001 0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00027 -0.00027 -0.00027 -0.00029 -0.00028 -0.00029 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00006 0.00002 -0.00005 0.00003 0.00000 -0.00002 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00006 -0.00006 0.00000 0.00000 0.00000 0.00022 0.00021 0.00006 -0.00004 -0.00001 0.00006 -0.00004 0.00000 0.00000 -0.00002 0.00002 0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00011 -0.00002 0.00001 -0.00003 0.00000 -0.00006 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00003 0.00158 0.00123 -0.00253 -0.00252 -0.00260 -0.00158 -0.00123 0.00252 0.00251 0.00260 0.00000 -0.00033 0.00033 0.00000 0.00033 0.00035 -0.00006 -0.00005 -0.00033 -0.00034 0.00006 0.00005 0.00006 0.00005 0.00010 0.00009 0.00004 0.00000 -0.00001 -0.00004 -0.00013 -0.00013 -0.00012 -0.00009 -0.00009 -0.00008 -0.00009 -0.00006 -0.00008 -0.00005 3.71119 2.67234 2.81382 2.66984 2.81681 2.25422 2.66753 2.63241 2.63570 2.69889 2.67835 2.88771 2.06602 2.68502 2.06218 2.07924 2.08896 2.79474 2.08896 2.08896 1.83420 1.83314 1.92707 2.23052 2.12508 1.92942 2.22702 2.12632 2.07334 2.06943 2.14039 2.06397 2.11499 2.10420 2.03031 2.12608 2.12679 2.10143 2.03440 2.14731 1.87375 1.90314 1.90306 1.90149 1.90121 1.97839 1.96859 1.93274 1.91780 1.88569 1.88610 1.86960 3.14796 3.14815 -0.13356 3.04261 0.21147 2.26902 -1.84572 0.13236 -3.04055 -0.21100 -2.26963 1.84739 0.00067 -3.11172 3.11013 -0.00226 3.11039 -0.03807 0.00691 -3.14155 -3.11157 0.03045 -0.00449 3.13753 -0.00466 -3.13943 3.12916 -0.00562 3.12997 -0.00221 -0.00351 -3.13569 -1.64017 2.52734 0.46540 1.49332 -0.62235 -2.68429 -3.12580 0.00671 0.01536 -3.13531 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000007 0.004880 0.000914 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.166481e-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 1 2 2 3 3 4 5 5 6 7 7 7 8 9 9 11 11 12 12 12 10 5 11 6 11 13 6 8 9 8 10 12 14 10 15 16 17 13 18 19 1.9639 1.4142 1.489 1.4128 1.4906 1.1929 1.4116 1.393 1.3948 1.4282 1.4173 1.5281 1.0933 1.4208 1.0913 1.1003 1.1055 1.4789 1.1054 1.1054 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 5 6 2 2 6 3 3 5 8 8 10 5 5 7 6 6 10 1 1 7 2 2 2 3 3 16 7 7 7 13 13 18 2 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 11 11 6 8 8 5 9 9 10 12 12 7 14 14 10 15 15 7 9 9 3 16 17 16 17 17 13 18 19 18 19 19 105.0792 105.019 110.4094 127.8017 121.7584 110.5441 127.6014 121.8294 118.7935 118.5704 122.6345 118.2564 121.18 120.5624 116.3276 121.8157 121.8567 120.402 116.5631 123.0328 107.3516 109.043 109.0368 108.9491 108.9312 113.3564 112.791 110.7379 109.8821 108.0421 108.0654 107.1202 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A33 4 13 12 1 -1 180.3649 -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 11 11 5 5 5 11 11 6 6 6 2 2 8 8 2 2 6 6 3 3 5 5 10 10 12 12 8 8 12 12 8 8 8 10 10 10 6 6 15 2 2 2 2 2 3 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 5 5 11 11 11 6 6 11 11 11 6 6 6 6 8 8 8 8 9 9 9 9 8 8 8 8 10 10 10 10 12 12 12 12 12 12 10 10 10 6 8 3 16 17 5 9 2 16 17 3 9 3 9 7 14 7 14 10 15 10 15 5 14 5 14 1 9 1 9 13 18 19 13 18 19 1 7 1 -7.7434 174.2582 12.2611 130.1498 -105.603 7.6738 -174.1407 -12.234 -130.1837 105.6987 0.0386 -178.2694 178.1786 -0.1294 178.193 -2.2011 0.3993 -179.9948 -178.2609 1.7643 -0.2608 179.7644 -0.2702 -179.8787 179.2815 -0.327 179.3321 -0.1265 -0.2004 -179.659 -93.9673 144.8138 26.6724 85.5662 -35.6527 -153.7941 -179.0898 0.3881 0.885 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 234.00579999999985 AuxInfo=1/0/N:12,13,8,9,11,7,10,5,6,1,4,2,3/CRV:2.2,3.3,4.3,6.3,7.3,8.3,9.3,11.1/rA:19BrOON1C3C3C3C3C3C3CCC2HHHHHH/rB:;;;s2;s3s5;;s5s7;s6;s1s7s9;s2s3;s7;s4s12;s8;s9;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 6.021107 0.000000 5.318987 2.375030 0.000000 3.013260 6.968263 7.124817 0.000000 4.656656 1.384261 2.306812 5.674673 0.000000 4.108175 2.304875 1.385993 5.789511 1.430862 0.000000 2.882946 3.714448 4.145731 3.448575 2.382304 2.776647 0.000000 4.216438 2.478496 3.608370 4.665868 1.373633 2.454433 1.423292 0.000000 2.836495 3.605554 2.482707 4.937997 2.452158 1.374248 2.471635 2.887036 0.000000 1.907523 4.117392 3.702597 3.640256 2.749261 2.365660 1.396634 2.447007 1.416867 0.000000 6.382806 1.468816 1.466745 7.786648 2.280478 2.279522 4.602614 3.629296 3.629538 4.581678 0.000000 3.202534 4.976564 5.651000 2.606295 3.749046 4.285276 1.508969 2.502257 3.863078 2.547532 6.021306 0.000000 2.862306 6.038909 6.408954 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2.520964 3.641214 4.309166 1.393009 2.450118 1.428185 0.000000 2.893308 3.643102 2.519169 5.437941 2.452485 1.394754 2.494625 2.880386 0.000000 1.963879 4.170325 3.749519 4.256724 2.770371 2.392059 1.417331 2.449179 1.420844 0.000000 6.487439 1.488998 1.490574 7.502639 2.304912 2.304215 4.670087 3.671309 3.671789 4.635472 0.000000 3.260754 5.060553 5.735923 2.671771 3.813585 4.340689 1.528104 2.542095 3.903391 2.584550 6.109249 0.000000 3.713400 5.780773 6.459107 1.192880 4.588397 5.094029 2.504628 3.379279 4.626577 3.352924 6.789271 1.478915 0.000000 5.142641 2.831958 4.491327 4.336814 2.170882 3.444094 2.196110 1.093293 3.973641 3.446636 4.212855 2.744304 3.469507 0.000000 2.992412 4.497113 2.838800 6.172591 3.448359 2.177381 3.484733 3.971638 1.091260 2.201443 4.220838 4.785112 5.434952 5.064888 0.000000 7.262749 2.120550 2.120725 8.471079 3.112519 3.111141 5.468866 4.435204 4.434942 5.435044 1.100251 6.888289 7.693020 4.891604 4.898121 0.000000 6.983198 2.124372 2.124392 7.646770 2.939622 2.938610 5.212585 4.220385 4.219552 5.178443 1.105462 6.614767 7.083785 4.698322 4.705690 1.843093 0.000000 2.830743 5.856760 6.254951 3.195363 4.551026 4.853839 2.180219 3.396279 4.165572 2.773305 6.806591 1.105429 2.102815 3.707283 4.887493 7.531033 7.391076 0.000000 4.290186 5.079368 6.152299 3.190264 4.021620 4.823810 2.169342 2.648865 4.637003 3.442674 6.306338 1.105433 2.103118 2.432126 5.596578 6.994522 6.856785 1.778595 0.000000 0.9290027 0.3752551 0.2834788 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= 140 140 140 140 140 MxSgAt= 19 MxSgA2= 19. 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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= 4005 NPrTT= 20577 LenC2= 3771 LenP2D= 13418. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 143 RedAO= T EigKep= 4.70D-04 NBF= 143 NBsUse= 143 1.00D-06 EigRej= -1.00D+00 NBFU= 143 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= 141 141 141 141 141 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 1 1 -564.209385838035 -564.216406775196 -0.007020937161 -564.310465558173 -0.094058782977 -564.330597006714 -0.020131448541 -564.352127998913 -0.021530992199 -564.355108993482 -0.002980994568 -564.355357779282 -0.000248785801 -564.355365730978 -0.000007951695 -564.355367850696 -0.000002119718 -564.355368060466 -0.000000209770 -564.355368093677 -0.000000033211 -564.355368097409 -0.000000003732 -564.355368097538 -0.000000000129 -564.355368097549 -0.000000000011 -564.355368097561 -0.000000000012 -564.355368098 15 5.535165773654e+02 -2.710584030292e+03 8.931850374205e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=54583527. IVT= 81651 IEndB= 81651 NGot= 939524096 MDV= 886433490 LenX= 886433490 LenY= 886412600 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= 10296 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 1.71482395e+00 -7.63243484e-01 9.68301393e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 35 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 -0.002663153 0.027834024 0.000105659 0.006874768 -0.014872792 0.004975347 0.009447476 0.011478034 -0.006120349 -0.063768969 0.015268523 -0.056820228 0.001170113 0.019100486 -0.007601398 -0.006758326 -0.018406764 0.008548407 -0.000472208 -0.012550764 0.003933133 -0.005447571 0.001151891 0.000496264 -0.002927030 0.007008576 -0.002673807 0.007420228 0.003240702 -0.002927528 0.007213773 -0.002342900 -0.000296817 -0.002752085 -0.007263543 0.018958157 0.040594957 -0.029397881 0.049691520 -0.001082778 -0.003125804 0.001280038 -0.000135236 0.000575954 -0.000138914 0.007044294 -0.002011866 -0.001791885 0.007434051 -0.001062284 0.000555016 -0.002020105 -0.002043032 -0.007254861 0.000827799 0.007419439 -0.002917755 0.063768969 0.016647581 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -564.376185742881 -564.376402412176 -0.000216669296 -564.376403538725 -0.000001126549 -564.376404117112 -0.000000578387 -564.376404960486 -0.000000843373 -564.376405089012 -0.000000128526 -564.376405095851 -0.000000006839 -564.376405097736 -0.000000001885 -564.376405097839 -0.000000000103 -564.376405097847 -0.000000000008 -564.376405097847 0.000000000000 -564.376405098 11 5.528684661281e+02 -2.684596283682e+03 8.805056185936e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=54583527. IVT= 81651 IEndB= 81651 NGot= 939524096 MDV= 886433490 LenX= 886433490 LenY= 886412600 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= 10296 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 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 -18.832664 -18.831885 -14.017924 -10.036359 -9.996243 -9.993998 -9.983002 -9.963507 -9.958260 -9.954298 -9.943947 -9.942527 -1.050997 -0.967604 -0.842127 -0.827101 -0.770023 -0.751085 -0.702875 -0.689724 -0.630692 -0.592373 -0.576795 -0.498432 -0.492928 -0.483304 -0.473651 -0.461059 -0.436691 -0.426489 -0.404530 -0.392353 -0.381752 -0.367095 -0.345124 -0.338664 -0.330815 -0.322367 -0.304474 -0.296924 -0.293695 -0.270077 -0.268186 -0.241618 -0.205497 -0.067854 -0.064061 -0.058759 -0.013524 -0.011771 0.010772 0.028545 0.031214 0.046900 0.048870 0.059402 0.072308 0.087164 0.095965 0.114283 0.128664 0.141178 0.158938 0.162924 0.166054 0.173393 0.183493 0.196922 0.217862 0.223051 0.228743 0.241605 0.264068 0.273326 0.285123 0.290741 0.309933 0.316376 0.324459 0.329106 0.350834 0.352414 0.363982 0.366669 0.376006 0.394306 0.405907 0.415508 0.417609 0.419935 0.433044 0.446331 0.458827 0.471393 0.480690 0.487824 0.514845 0.544357 0.566193 0.590162 0.597850 0.631684 0.635479 0.677387 0.711627 0.736699 0.751028 0.788219 0.790097 0.797906 0.825158 0.829551 0.877483 0.927686 0.928637 0.955980 0.982545 0.995300 1.030244 1.061003 1.069047 1.097419 1.133395 1.148392 1.261425 1.286345 1.303380 1.366782 1.716358 1.737033 7.893127 22.233539 22.434092 22.466155 22.509424 22.541123 22.610892 22.628176 22.658008 22.754318 31.481717 41.505496 41.524435 29.116321 29.116330 22.047896 15.959575 15.953860 15.953705 15.957185 15.956265 15.956202 15.949986 15.954167 15.954294 2.305906 2.815120 2.098466 1.549791 1.011129 1.524935 1.545040 1.658607 1.844469 1.554891 1.795480 1.508321 1.598954 1.260994 1.430733 1.327032 1.376805 1.288100 1.513241 1.440056 1.113366 1.449095 2.250200 1.741445 2.198695 1.303612 1.896682 1.464606 1.457749 0.991939 0.996713 1.375488 1.870793 1.547780 1.516918 1.706712 1.832282 1.714841 2.078228 1.720676 0.929921 0.602497 0.879598 1.539804 1.869101 1.516312 1.267540 1.400730 1.623773 1.277570 1.462317 1.644843 2.128435 1.053647 1.614366 1.212487 1.015983 1.685455 1.669546 1.564897 1.744211 1.440342 1.219129 1.459516 1.289131 1.949396 1.674469 1.519488 1.762530 2.007742 1.446090 1.932276 2.096279 1.997053 1.504456 1.859480 1.658264 1.635481 1.880377 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-0.13039 0.06436 -0.02167 -0.00020 -0.03353 -0.00090 -0.02755 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 1.21492 0.79096 1.16420 1.13843 1.35655 0.35959 0.34170 0.54788 0.01703 0.01844 0.02002 1.13242 0.85924 0.95489 0.91049 0.96461 1.15934 1.28044 0.18525 0.38044 0.43231 1.13242 0.85924 0.95539 0.90984 1.01022 1.07243 1.32089 0.24232 0.28689 0.46566 1.16045 0.82961 0.95463 0.75476 0.89119 0.84398 0.97007 0.20492 0.21626 0.18611 1.17437 0.81396 0.77257 0.30159 0.85662 0.85018 0.86135 -0.04984 0.02862 0.18925 1.17438 0.81395 0.77291 0.31927 0.77126 0.94312 0.85084 -0.02376 0.00277 0.18652 1.17436 0.81405 0.75060 0.37613 0.87887 0.88602 0.82160 -0.11001 -0.35463 0.14631 1.17430 0.81409 0.74581 0.55611 0.88937 0.93206 0.81837 0.10626 0.20426 0.24578 1.17430 0.81410 0.74855 0.52944 0.88133 0.94104 0.81991 -0.01071 0.16444 0.21694 1.17449 0.81395 0.73708 0.74970 0.84052 0.83780 0.84952 0.09861 0.03057 0.26632 1.17463 0.81398 0.77855 0.62314 0.85141 0.66226 0.97633 0.07721 0.05765 0.18749 1.17419 0.81420 0.72303 0.72272 0.87508 0.96054 0.87629 0.09030 0.25052 0.13689 1.17467 0.81385 0.78719 0.31801 0.82747 0.79018 0.88135 0.17429 0.20363 0.13103 0.50972 0.22279 0.50682 0.21483 0.51386 0.23850 0.51341 0.24472 0.50032 0.21560 0.50508 0.23226 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Br O O N C C C C C C C C C H H H H H H 0.030265 -0.259431 -0.255308 -0.011986 0.201335 0.188741 0.616687 -0.486423 -0.279347 -0.398548 -0.202639 -0.623769 -0.101663 0.267486 0.278349 0.247640 0.241868 0.284087 0.262656 0.00000 1.56796480e+00 -1.01345347e-01 9.88179015e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.9854 -0.2576 2.5117 4.7179 -86.5453 -85.2733 -85.5715 -6.1370 -13.6187 -3.5097 -0.7486 0.5234 0.2252 -6.1370 -13.6187 -3.5097 164.4234 -63.6822 -1.4498 16.6678 -17.7362 33.8401 27.5861 -25.9510 -0.1145 18.5822 -2768.9470 -1122.1530 -244.9589 -52.8117 -163.6469 158.9539 -7.0318 -29.3695 11.0097 -687.6005 -525.2848 -236.3678 -19.4613 -25.5440 37.7341 0 -564.3764051 4.304E-9 1.395E-5 -0.5565484,0.3891351,0.1674133,-4.5626968,-10.125193,-2.6093558 C01 [X(C9H6Br1N1O2)] 1.5679648 -0.1013453 0.988179 @ 0.000002122 0.000002386 -0.000003252 0.000022977 -0.000037926 -0.000043702 0.000028029 0.000001102 -0.000053392 -0.000001478 -0.000000281 -0.000001064 -0.000014132 0.000004843 0.000022753 -0.000013627 0.000010934 0.000018890 0.000002301 0.000004920 -0.000004015 0.000000303 0.000005685 0.000000356 0.000001033 -0.000004578 -0.000000220 -0.000000028 -0.000003743 -0.000001779 -0.000011809 0.000003824 0.000038449 -0.000001329 0.000000979 0.000001154 -0.000000380 0.000002308 0.000003446 -0.000002816 0.000001159 0.000003879 0.000000236 -0.000000146 -0.000002244 -0.000002689 0.000002509 0.000014101 -0.000009135 0.000000836 0.000006469 0.000000614 0.000002272 -0.000000885 -0.000000192 0.000002918 0.000001057 234.00579999999985 AuxInfo=1/0/N:12,13,8,9,11,7,10,5,6,1,4,2,3/CRV:2.2,3.3,4.3,6.3,7.3,8.3,9.3,11.1/rA:19BrOON1C3C3C3C3C3C3CCC2HHHHHH/rB:;;;s2;s3s5;;s5s7;s6;s1s7s9;s2s3;s7;s4s12;s8;s9;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000225825 EM64L-G09RevD.01 9-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C9H6BrNO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 234.00579999999985 0 1 AuxInfo=1/0/N:12,13,8,9,11,7,10,5,6,1,4,2,3/CRV:2.2,3.3,4.3,6.3,7.3,8.3,9.3,11.1/rA:19BrOON1C3C3C3C3C3C3CCC2HHHHHH/rB:;;;s2;s3s5;;s5s7;s6;s1s7s9;s2s3;s7;s4s12;s8;s9;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26560.inp" -scrdir="/scratch/" chk=000225825-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 000225825 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 79 16 16 14 12 12 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 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 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 (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| 0.000078 0.000030 0.028303 0.007004 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.593073e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 686.8457860975 143 331 143 45 45 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 19 19 19 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 234.00579999999985 AuxInfo=1/0/N:12,13,8,9,11,7,10,5,6,1,4,2,3/CRV:2.2,3.3,4.3,6.3,7.3,8.3,9.3,11.1/rA:19BrOON1C3C3C3C3C3C3CCC2HHHHHH/rB:;;;s2;s3s5;;s5s7;s6;s1s7s9;s2s3;s7;s4s12;s8;s9;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 6.129835 0.000000 5.412466 2.400576 0.000000 4.424019 6.544672 7.209989 0.000000 4.733872 1.414175 2.321323 5.426579 0.000000 4.189516 2.320522 1.412844 5.902953 1.411608 0.000000 2.946672 3.776342 4.210849 3.553643 2.421548 2.812729 0.000000 4.275465 2.520963 3.641215 4.309166 1.393008 2.450118 1.428186 0.000000 2.893308 3.643102 2.519169 5.437941 2.452485 1.394755 2.494625 2.880386 0.000000 1.963880 4.170325 3.749520 4.256724 2.770371 2.392059 1.417331 2.449179 1.420844 0.000000 6.487440 1.488998 1.490575 7.502640 2.304912 2.304215 4.670087 3.671309 3.671790 4.635472 0.000000 3.260755 5.060553 5.735923 2.671771 3.813585 4.340689 1.528104 2.542096 3.903391 2.584550 6.109249 0.000000 3.713401 5.780772 6.459107 1.192880 4.588396 5.094029 2.504628 3.379279 4.626577 3.352924 6.789271 1.478915 0.000000 5.142641 2.831957 4.491327 4.336814 2.170882 3.444093 2.196109 1.093293 3.973640 3.446635 4.212855 2.744304 3.469507 0.000000 2.992412 4.497112 2.838799 6.172591 3.448358 2.177381 3.484733 3.971638 1.091259 2.201444 4.220838 4.785112 5.434952 5.064887 0.000000 7.262750 2.120550 2.120726 8.471079 3.112520 3.111141 5.468867 4.435204 4.434943 5.435044 1.100252 6.888289 7.693020 4.891604 4.898122 0.000000 6.983198 2.124372 2.124392 7.646770 2.939622 2.938610 5.212585 4.220385 4.219552 5.178443 1.105462 6.614768 7.083784 4.698322 4.705690 1.843093 0.000000 2.830743 5.856760 6.254952 3.195363 4.551026 4.853839 2.180219 3.396279 4.165572 2.773305 6.806591 1.105429 2.102815 3.707283 4.887493 7.531033 7.391076 0.000000 4.290186 5.079368 6.152299 3.190263 4.021620 4.823811 2.169342 2.648866 4.637003 3.442674 6.306338 1.105433 2.103118 2.432126 5.596578 6.994522 6.856786 1.778594 0.000000 C9H6BrNO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 234.00579999999985 AuxInfo=1/0/N:12,13,8,9,11,7,10,5,6,1,4,2,3/CRV:2.2,3.3,4.3,6.3,7.3,8.3,9.3,11.1/rA:19BrOON1C3C3C3C3C3C3CCC2HHHHHH/rB:;;;s2;s3s5;;s5s7;s6;s1s7s9;s2s3;s7;s4s12;s8;s9;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;; 0.9290027 0.3752551 0.2834788 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= 4005 NPrTT= 20577 LenC2= 3771 LenP2D= 13418. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 143 RedAO= T EigKep= 4.70D-04 NBF= 143 NBsUse= 143 1.00D-06 EigRej= -1.00D+00 NBFU= 143 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= 141 141 141 141 141 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 1 1 -564.243968638234 -564.240420390265 0.003548247969 -564.326874964952 -0.086454574687 -564.333076071269 -0.006201106316 -564.372860479965 -0.039784408697 -564.376101764231 -0.003241284266 -564.376421990451 -0.000320226220 -564.376433858161 -0.000011867710 -564.376436762005 -0.000002903844 -564.376437005297 -0.000000243293 -564.376437042243 -0.000000036945 -564.376437048195 -0.000000005952 -564.376437048451 -0.000000000256 -564.376437048491 -0.000000000040 -564.376437048499 -0.000000000008 -564.376437048 15 5.528683280697e+02 -2.684595995872e+03 8.805054446558e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=54583759. IVT= 81883 IEndB= 81883 NGot= 939524096 MDV= 886433258 LenX= 886433258 LenY= 886412368 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= 10296 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 19. Will process 20 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 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= 939523759 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=54507807. 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= 10296 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 7.35D-15 1.67D-09 XBig12= 3.44D+02 1.11D+01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 7.35D-15 1.67D-09 XBig12= 1.08D+02 2.82D+00. 57 vectors produced by pass 2 Test12= 7.35D-15 1.67D-09 XBig12= 7.49D-01 1.22D-01. 57 vectors produced by pass 3 Test12= 7.35D-15 1.67D-09 XBig12= 1.12D-03 4.95D-03. 50 vectors produced by pass 4 Test12= 7.35D-15 1.67D-09 XBig12= 1.50D-07 4.48D-05. 12 vectors produced by pass 5 Test12= 7.35D-15 1.67D-09 XBig12= 2.70D-11 9.18D-07. 3 vectors produced by pass 6 Test12= 7.35D-15 1.67D-09 XBig12= 4.41D-15 7.69D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 293 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 120.15 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 175.292 1.485 115.174 -0.032 -5.095 69.988 313.985 9.557 227.630 -3.501 -16.758 128.488 (Enter /mnt/data/applications/G09/g09/l716.exe) PT731.300S Sat Dec 9 10:22:28 2017 -18.83266 -18.83189 -14.01792 -10.03636 -9.99625 -9.99401 -9.98301 -9.96351 -9.95827 -9.95429 -9.94395 -9.94253 -1.05100 -0.96761 -0.84212 -0.82711 -0.77003 -0.75109 -0.70288 -0.68973 -0.63069 -0.59238 -0.57680 -0.49843 -0.49293 -0.48331 -0.47365 -0.46106 -0.43669 -0.42649 -0.40453 -0.39235 -0.38176 -0.36710 -0.34513 -0.33867 -0.33082 -0.32237 -0.30447 -0.29692 -0.29369 -0.27008 -0.26819 -0.24162 -0.20550 -0.06786 -0.06407 -0.05876 -0.01352 -0.01177 0.01077 0.02854 0.03122 0.04692 0.04886 0.05939 0.07230 0.08716 0.09596 0.11428 0.12866 0.14117 0.15894 0.16292 0.16604 0.17339 0.18348 0.19692 0.21779 0.22304 0.22874 0.24159 0.26407 0.27333 0.28508 0.29071 0.30990 0.31638 0.32445 0.32910 0.35081 0.35239 0.36400 0.36668 0.37600 0.39429 0.40591 0.41546 0.41763 0.41995 0.43303 0.44634 0.45883 0.47138 0.48069 0.48784 0.51486 0.54435 0.56617 0.59016 0.59783 0.63168 0.63549 0.67737 0.71164 0.73670 0.75108 0.78820 0.79009 0.79790 0.82515 0.82954 0.87747 0.92768 0.92864 0.95599 0.98254 0.99532 1.03027 1.06097 1.06902 1.09741 1.13341 1.14842 1.26142 1.28634 1.30337 1.36678 1.71635 1.73702 7.89310 22.23353 22.43409 22.46615 22.50942 22.54112 22.61089 22.62817 22.65800 22.75431 31.48172 41.50550 41.52443 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Br O O N C C C C C C C C C H H H H H H 0.030298 -0.259387 -0.255294 -0.012006 0.201275 0.188765 0.616770 -0.486425 -0.279358 -0.398651 -0.202689 -0.623804 -0.101622 0.267495 0.278363 0.247654 0.241853 0.284098 0.262664 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Br O O N C C C C C C C C C 0.030298 -0.259387 -0.255294 -0.012006 0.201275 0.188765 0.616770 -0.218929 -0.000995 -0.398651 0.286819 -0.077042 -0.101622 0.00000 1.51644223e+00 -3.73555077e-01 -1.00311261e+00 1.75291893e+02 1.48534127e+00 1.15173569e+02 -3.17313492e-02 -5.09500865e+00 6.99878780e+01 -0.0002 0.0002 0.0005 5.4067 7.1309 9.1394 27.0240 67.9583 83.4956 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 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 26.8757 67.9547 83.4914 110.3144 175.5648 189.6962 241.0010 261.2460 303.7525 342.5262 357.2721 388.5603 425.2277 474.3608 554.8738 633.8281 667.5183 679.0517 707.7426 756.4304 793.1869 834.0208 857.2637 873.4486 910.6375 920.5558 949.2887 975.2743 1069.4916 1073.8062 1126.1508 1153.9399 1181.7137 1238.7051 1254.5639 1300.1748 1359.3839 1383.6273 1411.7247 1445.6587 1465.1039 1485.1038 1606.6809 1623.0215 2200.3507 3004.2069 3012.0197 3060.1271 3118.3619 3171.1890 3195.7766 10.4613 6.5199 3.2051 5.8882 8.5929 8.5297 7.2555 6.4456 5.4984 9.6113 2.8250 7.3234 3.3081 4.5843 6.6619 8.3678 9.1243 9.5083 4.5901 5.2985 5.6342 8.5817 1.4655 1.5949 3.6240 2.1074 4.4334 4.7063 1.5349 3.7002 1.0605 1.8179 1.2317 1.3692 4.1600 1.4505 1.3917 3.3943 7.0150 1.1184 2.4243 1.2910 8.5677 9.1729 12.4327 1.0592 1.0596 1.1004 1.1123 1.0933 1.0938 0.0045 0.0177 0.0132 0.0422 0.1561 0.1808 0.2483 0.2592 0.2989 0.6644 0.2125 0.6514 0.3524 0.6078 1.2085 1.9806 2.3954 2.5832 1.3546 1.7863 2.0885 3.5170 0.6346 0.7169 1.7706 1.0522 2.3539 2.6375 1.0344 2.5137 0.7924 1.4262 1.0134 1.2378 3.8577 1.4446 1.5152 3.8286 8.2372 1.3771 3.0660 1.6776 13.0308 14.2365 35.4649 5.6322 5.6636 6.0714 6.3729 6.4776 6.5817 3.1837 4.3993 9.0108 5.6913 1.1323 1.0288 5.0636 0.4202 2.6372 0.9583 0.6603 2.8985 12.2762 5.3574 12.9672 13.4918 4.4360 0.8456 1.7114 1.7641 15.2637 35.0492 6.6622 45.7314 13.9214 0.1833 48.8672 110.4195 6.6195 50.4899 1.2267 27.9822 3.0953 32.0322 138.3652 1.2821 2.5819 45.1923 2.0196 46.8977 198.2875 35.2354 3.1727 2.8989 7.6472 8.4840 108.2141 0.6818 24.7247 1.0639 0.9427 35 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 0.00 0.14 0.05 0.09 -0.08 -0.07 0.01 -0.05 0.01 -0.41 -0.51 -0.03 0.07 -0.03 -0.04 0.03 -0.01 0.01 0.08 0.05 -0.02 0.10 0.00 -0.05 0.01 0.03 0.04 0.04 0.06 0.02 0.05 -0.09 -0.04 0.09 0.06 -0.05 -0.18 -0.26 -0.04 0.14 -0.01 -0.09 -0.03 0.04 0.07 0.04 -0.14 -0.04 0.08 -0.07 -0.05 0.23 0.13 -0.33 0.17 0.23 0.19 -0.03 0.02 -0.02 -0.01 -0.01 -0.13 -0.03 0.08 0.17 0.30 -0.22 0.22 -0.02 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