Gaussian 09 GINC-KIMIK2131 CBGUSER 000094944 EM64L-G09RevD.01 21-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 239.98719999999986 0 1 AuxInfo=1/0/N:12,13,7,10,11,8,9,6,1,4,5,2,3/E:(1,2)(4,5)(6,7)(10,11)(12,13)/CRV:6.3,7.3,10.1,11.1/rA:26BrOOO1O1CCC3C3CCCCHHHHHHHHHHHHH/rB:;;;;s1;s6;s2s4s6;s3s5s6;s2;s3;s10;s11;s7;s7;s7;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13880.inp" -scrdir="/scratch/" chk=000094944.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 000094944 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 79 16 16 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 2 2 3 3 4 5 6 6 6 7 7 7 10 10 10 11 11 11 12 12 12 13 13 13 6 8 10 9 11 8 9 7 8 9 14 15 16 12 17 18 13 19 20 21 22 23 24 25 26 1.9684 1.3648 1.4313 1.3693 1.4312 1.2265 1.2242 1.5259 1.523 1.5233 1.0963 1.0964 1.0966 1.5138 1.0956 1.0957 1.5139 1.0957 1.0957 1.0936 1.0949 1.095 1.0935 1.095 1.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 8 9 1 1 1 7 7 8 6 6 6 14 14 15 2 2 4 3 3 5 2 2 2 12 12 17 3 3 3 13 13 19 10 10 10 21 21 22 11 11 11 24 24 25 2 3 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 10 11 7 8 9 8 9 9 14 15 16 15 16 16 4 6 6 5 6 6 12 17 18 17 18 18 13 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 115.7201 115.6767 108.3156 103.3888 107.0622 114.5561 108.901 114.0822 112.33 111.0433 111.4721 107.182 107.2359 107.3143 125.0459 111.2918 123.621 124.8216 109.279 125.8427 109.0056 109.4539 109.4577 109.7471 109.7458 109.4163 109.0144 109.4562 109.4496 109.7404 109.7381 109.4276 110.9656 110.5993 110.5928 108.851 108.8552 106.8628 110.9633 110.5942 110.5912 108.8588 108.8569 106.8626 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 10 10 8 8 8 11 11 9 9 9 1 1 1 8 8 8 9 9 9 1 1 7 7 9 9 1 1 7 7 8 8 2 2 2 17 17 17 18 18 18 3 3 3 19 19 19 20 20 20 2 2 2 2 2 3 3 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 8 8 10 10 10 9 9 11 11 11 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 4 6 12 17 18 5 6 13 19 20 14 15 16 14 15 16 14 15 16 2 4 2 4 2 4 3 5 3 5 3 5 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 -0.0119 177.7163 -179.9965 -59.9538 59.96 0.0011 -177.3916 179.9972 -59.9615 59.9627 52.4229 172.4361 -67.9604 -62.3748 57.6385 177.242 168.5282 -71.4586 48.1449 -91.8701 85.8964 25.7696 -156.4639 152.2334 -30.0001 -176.3799 6.2606 66.7132 -110.6463 -62.6461 119.9944 -179.9978 -59.0891 59.0926 60.1407 -178.9506 -60.7689 -60.1323 60.7763 178.9581 -179.9994 -59.0858 59.0915 60.1349 -178.9516 -60.7743 -60.1431 60.7704 178.9477 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 128 156 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 26 26 26 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= 5356 NPrTT= 26632 LenC2= 4991 LenP2D= 16716. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 157 RedAO= T EigKep= 2.76D-03 NBF= 157 NBsUse= 157 1.00D-06 EigRej= -1.00D+00 NBFU= 157 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 128 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00137 0.00418 0.00553 0.00583 0.00587 0.00978 0.01265 0.02054 0.02164 0.04286 0.04589 0.04799 0.05217 0.05513 0.05518 0.05548 0.05646 0.05669 0.05712 0.05836 0.05839 0.05839 0.07245 0.09811 0.10844 0.11371 0.13566 0.13568 0.15466 0.15823 0.15950 0.15999 0.16000 0.16002 0.16004 0.16009 0.16252 0.16666 0.18078 0.20312 0.21276 0.21934 0.22763 0.24731 0.24972 0.25120 0.25580 0.26054 0.29368 0.30066 0.30380 0.30951 0.31028 0.33263 0.34057 0.34112 0.34145 0.34161 0.34164 0.34170 0.34241 0.34244 0.34247 0.34366 0.34405 0.34499 0.35118 0.40815 0.51033 0.51687 0.90577 0.93041 RFO step: Lambda=-7.74512510D-08. 1 2 3 0.00164961 0.00000303 0.00000000 0.00000126 0.00000016 0.00000016 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 3.86317 2.61613 2.83557 2.62986 2.83360 2.36316 2.34832 2.90593 2.91558 2.92955 2.07822 2.08680 2.08385 2.87956 2.08785 2.08777 2.87974 2.08718 2.08784 2.08849 2.08510 2.08469 2.08860 2.08535 2.08458 2.02108 2.02263 1.89245 1.82398 1.89343 2.00065 1.94712 1.89974 1.92497 1.90416 1.92170 1.90400 1.90811 1.90063 2.16841 1.94042 2.17428 2.17051 1.87412 2.23828 1.86276 1.88173 1.88447 1.96955 1.97016 1.89130 1.86305 1.87938 1.88619 1.96773 1.97000 1.89359 1.91284 1.93856 1.93637 1.89021 1.89082 1.89380 1.91280 1.93945 1.93485 1.88990 1.89088 1.89472 -0.05231 3.07602 -3.11167 -0.99118 1.04878 -0.08330 3.08159 -3.12700 -1.00979 1.03252 1.04292 3.13395 -1.06434 -0.98706 1.10397 -3.09432 3.12699 -1.06517 1.01973 -1.51224 1.61603 0.55675 -2.59816 2.75080 -0.40412 -3.13312 0.03296 1.06658 -2.05052 -1.15822 2.00786 3.13954 -1.05573 1.05224 1.07572 -3.11955 -1.01158 -1.07611 1.01180 3.11977 3.13287 -1.06224 1.04647 1.07277 -3.12234 -1.01364 -1.08057 1.00750 3.11621 -0.00003 0.00007 -0.00003 0.00004 -0.00002 -0.00001 -0.00002 0.00001 -0.00002 0.00001 -0.00001 -0.00001 -0.00002 -0.00002 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00001 -0.00002 -0.00002 0.00001 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00003 0.00000 -0.00002 -0.00001 -0.00001 -0.00002 0.00001 0.00002 0.00002 -0.00005 0.00003 0.00002 -0.00004 0.00002 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00002 0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00003 0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00008 -0.00003 -0.00009 0.00005 -0.00011 0.00008 0.00003 0.00000 0.00001 0.00000 -0.00007 -0.00005 -0.00010 -0.00005 0.00000 -0.00001 -0.00005 0.00000 -0.00001 0.00000 -0.00008 -0.00008 0.00000 -0.00008 -0.00008 -0.00002 -0.00008 0.00008 0.00015 -0.00020 -0.00011 0.00050 -0.00043 -0.00018 -0.00003 -0.00011 0.00009 0.00017 0.00006 -0.00009 0.00003 0.00006 -0.00013 0.00005 0.00009 0.00005 0.00001 -0.00005 0.00010 0.00005 -0.00015 0.00005 -0.00002 -0.00005 0.00011 0.00004 -0.00014 -0.00002 -0.00008 -0.00010 -0.00001 0.00000 0.00021 -0.00001 -0.00007 -0.00009 -0.00003 0.00000 0.00021 0.00013 -0.00022 0.00044 0.00058 0.00038 -0.00057 -0.00101 0.00179 0.00193 0.00173 0.00086 0.00085 0.00084 0.00070 0.00068 0.00067 0.00097 0.00095 0.00094 0.00132 0.00097 0.00145 0.00110 0.00168 0.00132 -0.00224 -0.00270 -0.00251 -0.00297 -0.00239 -0.00285 -0.00011 -0.00018 -0.00003 -0.00020 -0.00027 -0.00013 -0.00011 -0.00018 -0.00004 0.00020 0.00011 0.00026 0.00013 0.00004 0.00020 0.00020 0.00011 0.00027 -0.00009 0.00013 -0.00018 0.00007 -0.00015 -0.00003 -0.00003 0.00000 -0.00004 0.00006 0.00002 0.00000 0.00001 0.00003 0.00002 0.00004 0.00002 0.00001 0.00004 0.00002 0.00001 0.00001 0.00003 0.00001 0.00000 0.00005 0.00007 -0.00013 -0.00009 0.00007 0.00013 -0.00002 0.00004 -0.00001 -0.00008 -0.00001 0.00000 0.00004 0.00006 -0.00011 0.00010 0.00001 -0.00012 0.00007 0.00005 0.00008 0.00006 0.00017 -0.00011 -0.00006 -0.00012 0.00008 0.00023 0.00005 -0.00005 -0.00016 -0.00012 0.00004 -0.00002 0.00000 0.00000 -0.00003 0.00001 0.00005 -0.00006 -0.00001 -0.00001 0.00002 0.00001 0.00009 0.00025 -0.00037 -0.00043 -0.00044 -0.00020 -0.00015 0.00213 0.00224 0.00225 0.00019 0.00013 0.00015 0.00031 0.00026 0.00027 0.00018 0.00013 0.00014 0.00005 0.00021 -0.00010 0.00006 -0.00001 0.00015 0.00050 0.00056 0.00063 0.00069 0.00046 0.00051 -0.00016 -0.00015 -0.00015 -0.00023 -0.00021 -0.00021 0.00006 0.00008 0.00007 0.00049 0.00048 0.00045 0.00019 0.00017 0.00014 0.00051 0.00050 0.00047 -0.00017 0.00010 -0.00027 0.00011 -0.00025 0.00005 -0.00001 0.00000 -0.00002 0.00006 -0.00004 -0.00005 -0.00009 -0.00003 0.00002 0.00003 -0.00003 0.00001 0.00004 0.00002 -0.00008 -0.00007 0.00003 -0.00007 -0.00008 0.00003 -0.00001 -0.00005 0.00006 -0.00013 0.00001 0.00047 -0.00039 -0.00019 -0.00012 -0.00013 0.00010 0.00021 0.00013 -0.00021 0.00013 0.00007 -0.00024 0.00011 0.00014 0.00014 0.00007 0.00011 -0.00002 -0.00001 -0.00027 0.00013 0.00021 0.00001 0.00005 -0.00012 -0.00025 0.00002 -0.00010 -0.00010 -0.00001 -0.00003 0.00022 0.00004 -0.00013 -0.00010 -0.00004 0.00001 0.00022 0.00022 0.00003 0.00006 0.00016 -0.00006 -0.00077 -0.00116 0.00391 0.00416 0.00398 0.00105 0.00098 0.00099 0.00101 0.00094 0.00094 0.00114 0.00107 0.00108 0.00137 0.00117 0.00135 0.00116 0.00167 0.00147 -0.00173 -0.00214 -0.00188 -0.00228 -0.00194 -0.00234 -0.00027 -0.00032 -0.00018 -0.00043 -0.00048 -0.00034 -0.00005 -0.00011 0.00004 0.00069 0.00059 0.00071 0.00032 0.00022 0.00034 0.00071 0.00061 0.00073 3.86300 2.61622 2.83530 2.62998 2.83334 2.36321 2.34831 2.90593 2.91556 2.92961 2.07818 2.08676 2.08376 2.87953 2.08787 2.08780 2.87970 2.08719 2.08787 2.08852 2.08503 2.08462 2.08863 2.08528 2.08451 2.02111 2.02262 1.89240 1.82403 1.89330 2.00066 1.94759 1.89935 1.92478 1.90404 1.92157 1.90410 1.90832 1.90075 2.16820 1.94055 2.17435 2.17027 1.87424 2.23842 1.86289 1.88180 1.88458 1.96953 1.97016 1.89103 1.86318 1.87959 1.88620 1.96779 1.96988 1.89334 1.91286 1.93846 1.93627 1.89020 1.89079 1.89401 1.91284 1.93933 1.93475 1.88986 1.89090 1.89493 -0.05208 3.07605 -3.11161 -0.99102 1.04871 -0.08407 3.08043 -3.12309 -1.00562 1.03650 1.04397 3.13493 -1.06335 -0.98605 1.10491 -3.09338 3.12813 -1.06410 1.02081 -1.51087 1.61720 0.55810 -2.59701 2.75246 -0.40264 -3.13485 0.03082 1.06471 -2.05280 -1.16015 2.00552 3.13927 -1.05605 1.05206 1.07529 -3.12004 -1.01192 -1.07616 1.01170 3.11981 3.13356 -1.06166 1.04718 1.07309 -3.12212 -1.01329 -1.07986 1.00811 3.11694 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000071 0.000016 0.005131 0.001649 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.424183e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 2 2 3 3 4 5 6 6 6 7 7 7 10 10 10 11 11 11 12 12 12 13 13 13 6 8 10 9 11 8 9 7 8 9 14 15 16 12 17 18 13 19 20 21 22 23 24 25 26 2.0443 1.3844 1.5005 1.3917 1.4995 1.2505 1.2427 1.5378 1.5429 1.5503 1.0997 1.1043 1.1027 1.5238 1.1048 1.1048 1.5239 1.1045 1.1048 1.1052 1.1034 1.1032 1.1052 1.1035 1.1031 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 8 9 1 1 1 7 7 8 6 6 6 14 14 15 2 2 4 3 3 5 2 2 2 12 12 17 3 3 3 13 13 19 10 10 10 21 21 22 11 11 11 24 24 25 2 3 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 10 11 7 8 9 8 9 9 14 15 16 15 16 16 4 6 6 5 6 6 12 17 18 17 18 18 13 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 115.7995 115.8881 108.4293 104.5063 108.4856 114.6289 111.5617 108.8473 110.2928 109.1001 110.1052 109.0913 109.3265 108.898 124.2407 111.1778 124.5768 124.3611 107.3794 128.2439 106.7281 107.8151 107.9723 112.847 112.8821 108.3637 106.7449 107.6805 108.0709 112.7427 112.8728 108.4949 109.5974 111.0713 110.9459 108.3009 108.3359 108.5066 109.5955 111.1226 110.8586 108.2833 108.3397 108.5593 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 10 10 8 8 8 11 11 9 9 9 1 1 1 8 8 8 9 9 9 1 1 7 7 9 9 1 1 7 7 8 8 2 2 2 17 17 17 18 18 18 3 3 3 19 19 19 20 20 2 2 2 2 2 3 3 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 8 8 10 10 10 9 9 11 11 11 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 4 6 12 17 18 5 6 13 19 20 14 15 16 14 15 16 14 15 16 2 4 2 4 2 4 3 5 3 5 3 5 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 -2.9969 176.2429 -178.2857 -56.7902 60.0905 -4.773 176.5619 -179.1642 -57.8566 59.1589 59.7551 179.562 -60.9822 -56.5542 63.2527 -177.2915 179.1633 -61.0298 58.426 -86.645 92.5917 31.8995 -148.8638 157.6091 -23.1542 -179.5145 1.8887 61.1108 -117.4861 -66.3609 115.0422 179.8824 -60.4889 60.289 61.6342 -178.7371 -57.9592 -61.6567 57.972 178.7499 179.5003 -60.8619 59.9582 61.4652 -178.8971 -58.077 -61.9123 57.7254 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.98719999999986 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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 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 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 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|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.21537 0.77151 1.34669 0.94678 1.35306 0.49113 0.18785 0.50243 0.03433 0.02290 0.03124 1.13230 0.85934 0.94812 0.87740 1.04160 1.20309 1.21262 0.18292 0.37896 0.38092 1.13231 0.85934 0.94730 0.87870 1.09346 1.10629 1.25569 0.25905 0.25639 0.45094 1.13250 0.85916 0.97713 0.84488 1.25357 1.07965 1.05903 0.41740 0.35309 0.21217 1.13251 0.85913 0.97884 0.84814 1.21320 1.16829 1.00685 0.32704 0.31006 0.33579 1.17444 0.81375 0.71440 0.84588 0.87867 0.76097 0.91608 0.16778 0.11578 0.12817 1.17420 0.81427 0.72671 0.69306 0.95617 0.94847 0.82421 0.21936 0.22090 0.09970 1.17453 0.81398 0.80190 0.18818 0.82814 0.78909 0.85993 0.04554 0.10583 0.07273 1.17453 0.81392 0.80187 0.16757 0.90725 0.80660 0.76058 -0.00041 0.04706 0.14727 1.17432 0.81424 0.74991 0.57624 0.81391 0.90286 0.90572 0.04258 0.14417 0.10418 1.17432 0.81425 0.75002 0.57715 0.71046 0.93211 0.97900 0.03943 0.06551 0.18186 1.17418 0.81434 0.72670 0.67522 0.89325 0.93800 0.90798 0.15382 0.22350 0.17710 1.17418 0.81434 0.72677 0.67396 0.93420 0.86997 0.93508 0.21510 0.12155 0.21941 0.50783 0.22066 0.50873 0.24306 0.51112 0.24418 0.51673 0.25135 0.51729 0.25363 0.51653 0.24753 0.51755 0.25602 0.51130 0.26952 0.51257 0.25946 0.51227 0.25381 0.51134 0.26996 0.51281 0.26127 0.51209 0.25294 1.0065 -3.5467 -2.6911 4.5645 -71.0768 -89.2806 -89.0471 4.1780 2.4685 -1.9230 12.0580 -6.1457 -5.9123 4.1780 2.4685 -1.9230 -7.9753 -69.7882 -6.0574 5.1536 -58.4887 6.6440 -10.1360 -16.8996 1.8985 5.0999 -2471.5253 -1311.6232 -426.0501 -25.7031 33.5119 -25.9667 -5.2259 -3.9149 -8.2344 -663.7359 -523.6078 -291.6253 -22.6972 12.1580 -15.7622 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.98719999999986 AuxInfo=1/0/N:12,13,7,10,11,8,9,6,1,4,5,2,3/E:(1,2)(4,5)(6,7)(10,11)(12,13)/CRV:6.3,7.3,10.1,11.1/rA:26BrOOO1O1CCC3C3CCCCHHHHHHHHHHHHH/rB:;;;;s1;s6;s2s4s6;s3s5s6;s2;s3;s10;s11;s7;s7;s7;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.436957 0.000000 4.184063 3.957297 0.000000 3.578339 2.329933 3.080631 0.000000 3.120276 4.756362 2.330909 3.603349 0.000000 2.044299 2.416657 2.372518 2.476719 2.516452 0.000000 2.920866 2.785579 2.894867 3.721530 3.550667 1.537753 0.000000 2.853013 1.384395 2.900654 1.250528 3.497356 1.542861 2.592792 0.000000 2.931230 3.713764 1.391664 2.831202 1.242678 1.550251 2.553458 2.515758 0.000000 4.650817 1.500517 5.039815 2.760071 5.935955 3.808771 4.263887 2.444644 4.937984 0.000000 5.380304 5.380212 1.499474 4.122600 2.768405 3.780245 4.313955 4.251365 2.450994 6.331738 0.000000 5.502951 2.426881 6.212142 4.247094 7.171118 4.825886 4.886145 3.712030 6.128451 1.523799 7.572256 0.000000 6.601388 5.914242 2.426386 4.854003 4.254299 4.773973 5.028844 5.000739 3.719342 6.694898 1.523890 7.834059 0.000000 3.064573 2.495264 3.892500 4.070056 4.476793 2.178797 1.099745 2.828580 3.508736 3.908022 5.352189 4.228892 5.989850 0.000000 3.921325 3.013891 2.567519 3.855829 3.927392 2.166900 1.104289 2.863685 2.793787 4.345162 3.918914 4.959777 4.326525 1.795359 0.000000 3.074859 3.840761 3.266618 4.591176 3.502202 2.178641 1.102726 3.534575 2.787542 5.333674 4.493587 5.914046 5.315150 1.796703 1.795623 0.000000 4.549098 2.118169 5.448922 2.692663 5.982222 4.089811 4.839469 2.680032 5.150569 1.104842 6.674783 2.202270 7.191888 4.528146 5.083550 5.848047 0.000000 5.324037 2.120181 4.840347 2.703325 6.055426 4.147542 4.622694 2.706371 5.013948 1.104800 5.986454 2.202670 6.146967 4.457299 4.462280 5.718306 1.791751 0.000000 5.463692 5.603044 2.115251 3.924741 2.725776 4.079981 4.935547 4.346930 2.690529 6.415440 1.104487 7.778864 2.200794 5.928116 4.681630 5.182725 6.590335 6.047597 0.000000 5.516011 6.048349 2.120582 4.936574 2.691845 4.130605 4.519651 4.921114 2.706284 7.142661 1.104836 8.331737 2.202664 5.611979 4.228178 4.425539 7.479127 6.903003 1.792972 0.000000 6.450490 3.399031 7.074551 4.890140 8.066613 5.813358 5.961349 4.572815 7.044673 2.161735 8.364932 1.105182 8.546509 5.332168 5.984635 7.003090 2.551840 2.552475 8.498302 9.191211 0.000000 5.877648 2.683510 6.128854 4.673668 7.350786 4.941608 4.690970 4.002513 6.217660 2.179085 7.486733 1.103388 7.594838 4.011981 4.584794 5.702935 3.116553 2.550973 7.835771 8.221634 1.790174 0.000000 5.184366 2.679869 6.617490 4.664971 7.288127 4.891044 4.902952 3.982355 6.325885 2.177342 8.045105 1.103168 8.460259 4.089245 5.189565 5.831361 2.548369 3.115490 8.259120 8.708388 1.790391 1.790858 0.000000 7.504480 6.979112 3.398377 5.753264 4.899487 5.769217 6.072328 6.011731 4.579723 7.713454 2.161832 8.886438 1.105238 7.060366 5.395974 6.276136 8.160961 7.120026 2.549123 2.554073 9.562299 8.660979 9.532513 0.000000 6.776974 5.990213 2.687250 5.346770 4.668271 4.880818 4.788508 5.251750 4.008899 6.863225 2.179909 7.841991 1.103519 5.719473 3.952343 4.996307 7.493587 6.362033 3.116013 2.550287 8.607304 7.461171 8.444332 1.790126 0.000000 6.725534 5.531723 2.675568 4.422107 4.681073 4.829154 5.174151 4.709398 3.990386 6.095243 2.176281 7.244364 1.103113 6.021108 4.425958 5.669525 6.599221 5.415396 2.546062 3.114647 7.856237 7.026493 7.972073 1.790434 1.791512 0.000000 0.6080694 0.4299817 0.2884223 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= 155 156 156 156 156 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 5356 NPrTT= 26632 LenC2= 4985 LenP2D= 16638. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 157 RedAO= T EigKep= 3.25D-03 NBF= 157 NBsUse= 157 1.00D-06 EigRej= -1.00D+00 NBFU= 157 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= 154 154 155 155 155 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 1 1 -625.805731122505 -625.682045023913 0.123686098592 -626.011098540026 -0.329053516112 -625.944298658997 0.066799881029 -626.125572555918 -0.181273896920 -626.159200684882 -0.033628128965 -626.159554459412 -0.000353774530 -626.159647476574 -0.000093017161 -626.159653650833 -0.000006174259 -626.159654514984 -0.000000864151 -626.159654563184 -0.000000048200 -626.159654572108 -0.000000008924 -626.159654573322 -0.000000001214 -626.159654573343 -0.000000000020 -626.159654573344 -0.000000000001 -626.159654573 15 6.152154941627e+02 -3.101483364572e+03 1.039458789953e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=78990230. IVT= 94747 IEndB= 94747 NGot= 4160749568 MDV= 4083731416 LenX= 4083731416 LenY= 4083706326 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= 12403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 3.95990668e-01 -1.39539471e+00 -1.05876625e+00 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 35 8 8 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.008974251 0.024515001 0.005273038 -0.007754785 0.009993941 -0.021024924 0.023832327 -0.006691115 -0.008520460 -0.003837874 -0.013370729 0.032906132 -0.023080432 0.018278545 0.009734263 0.003134251 -0.003186372 -0.014034521 0.002792765 -0.001770760 -0.012710073 -0.012063510 0.009096991 -0.017780324 0.016790281 -0.008945047 0.001107451 0.025121850 -0.016169337 0.011517158 -0.029471149 -0.011959053 0.005460739 -0.001682555 0.004380701 -0.008811467 0.008447015 -0.004283118 -0.003255797 0.003712705 0.000724100 0.002527265 -0.001574885 -0.006054249 0.001310424 -0.004275364 0.004221214 0.000437739 -0.001420714 0.001718569 0.007794836 -0.004202799 -0.004048261 0.005633386 -0.001893097 0.005307717 0.005331957 -0.003773723 0.007210277 -0.000771024 0.003907813 -0.003357670 0.003687552 -0.000932686 -0.004776279 -0.004645879 0.003956840 0.005189968 -0.000587227 -0.006181808 -0.000551014 0.001422912 -0.000675456 -0.001392445 -0.006604507 0.002150740 -0.004081572 0.004601353 0.032906132 0.010384840 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -626.172351139811 -626.172425057452 -0.000073917641 -626.172424809183 0.000000248269 -626.172425256393 -0.000000447210 -626.172425790787 -0.000000534394 -626.172425812165 -0.000000021379 -626.172425812691 -0.000000000526 -626.172425812733 -0.000000000042 -626.172425812778 -0.000000000045 -626.172425812778 0.000000000000 -626.172425813 10 6.144206506350e+02 -3.080117507565e+03 1.029452214065e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=78990230. IVT= 94747 IEndB= 94747 NGot= 4160749568 MDV= 4083731416 LenX= 4083731416 LenY= 4083706326 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= 12403 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 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 V V V V -18.820262 -18.815770 -18.774356 -18.773114 -10.047312 -10.043827 -10.000862 -9.967754 -9.964040 -9.910590 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0.851081 0.853093 0.866584 0.889749 0.903343 0.942781 0.949462 0.970620 0.981880 1.024957 1.046012 1.055856 1.062303 1.072770 1.073225 1.078171 1.087063 1.112065 1.119404 1.158462 1.230458 1.251168 1.262488 1.284478 1.655042 1.663912 1.727941 1.741266 7.139202 22.348892 22.462851 22.480578 22.487232 22.572935 22.607809 22.610507 22.624661 41.492061 41.501982 41.535184 41.547521 29.115432 29.115594 29.116710 29.116598 15.956883 15.956533 15.958657 15.959702 15.959812 15.955875 15.956496 15.956516 2.456351 2.519989 2.816401 2.820795 1.191729 1.194074 1.542646 1.245082 1.509911 1.637961 1.542751 1.644461 1.733191 1.504418 1.198940 1.229114 1.465882 1.798145 2.019841 1.679498 1.417039 1.422193 1.386107 1.238532 1.233434 1.435367 1.361377 1.179691 1.330936 1.381490 2.027060 1.972770 2.172556 2.209664 1.345002 1.052517 2.005948 2.162653 1.742098 2.363811 2.081250 2.125607 0.696260 1.591616 0.536909 0.870126 1.066875 1.116685 1.144101 1.041472 1.265469 1.650190 1.817658 1.105557 1.080459 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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 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 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 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|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.21657 0.77039 1.33026 0.94985 1.35421 0.49991 0.21601 0.51797 0.03416 0.02222 0.03233 1.13241 0.85926 0.95242 0.89954 1.02764 1.19170 1.19469 0.20660 0.39222 0.39486 1.13241 0.85926 0.95128 0.90020 1.08841 1.09078 1.23341 0.30296 0.26516 0.45107 1.13255 0.85912 0.97879 0.85748 1.24560 1.08355 1.04281 0.42039 0.35830 0.23294 1.13256 0.85910 0.98082 0.85578 1.19321 1.16569 1.01209 0.33411 0.32817 0.32896 1.17456 0.81376 0.71760 0.83848 0.85652 0.73296 0.90913 0.14557 0.13897 0.10665 1.17423 0.81430 0.72726 0.70425 0.95783 0.94363 0.81480 0.21829 0.20809 0.09837 1.17462 0.81398 0.80346 0.21497 0.81149 0.78518 0.84358 0.05142 0.09605 0.07058 1.17462 0.81393 0.80183 0.21561 0.88447 0.79351 0.75896 0.01360 0.04884 0.13787 1.17445 0.81421 0.75197 0.60512 0.79966 0.88339 0.88836 0.05131 0.14566 0.10949 1.17445 0.81422 0.75215 0.60397 0.70750 0.91324 0.95043 0.06372 0.06893 0.16837 1.17421 0.81437 0.72604 0.68519 0.88215 0.93555 0.90525 0.14744 0.22441 0.17816 1.17421 0.81437 0.72618 0.68362 0.92955 0.86507 0.92792 0.21495 0.12367 0.21419 0.50584 0.22536 0.50463 0.24757 0.50781 0.24820 0.51203 0.25128 0.51262 0.25364 0.51207 0.24799 0.51271 0.25584 0.50667 0.27763 0.50853 0.26168 0.50824 0.25527 0.50673 0.27800 0.50880 0.26398 0.50820 0.25559 Mulliken charges: 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 Br O O O O C C C C C C C C H H H H H H H H H H H H H 0.056124 -0.251345 -0.274936 -0.211524 -0.190496 -0.434202 -0.661051 0.334669 0.356767 -0.223614 -0.216992 -0.672750 -0.673722 0.268798 0.247795 0.243993 0.236685 0.233737 0.239943 0.231456 0.215700 0.229790 0.236490 0.215271 0.227216 0.236201 0.00000 4.37380915e-01 -1.51859770e+00 -9.74795567e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.1117 -3.8599 -2.4777 4.7195 -69.7386 -89.4252 -88.6854 3.8760 3.0440 -2.4343 12.8778 -6.8088 -6.0690 3.8760 3.0440 -2.4343 -9.2698 -78.5372 4.5603 3.7704 -62.9998 11.3985 -8.5258 -19.4809 3.7690 6.2690 -2461.3242 -1387.5031 -432.9450 -42.4816 37.7906 -32.6307 13.5983 8.1787 13.4226 -671.1451 -526.1758 -308.6575 -18.1700 17.1814 -19.8004 0 -626.1724258 4.797E-9 3.019E-5 9.5743624,-5.0621782,-4.5121842,2.881708,2.2631128,-1.8098682 C01 [X(C8H13Br1O4)] 0.4373809 -1.5185977 -0.9747956 @ -0.000010381 -0.000025054 -0.000005422 0.000100306 -0.000018922 0.000011076 -0.000073042 -0.000017229 -0.000045112 0.000033478 0.000004539 -0.000002929 -0.000012409 -0.000033430 -0.000015751 0.000025673 -0.000020597 -0.000005725 -0.000011365 0.000032952 -0.000065936 -0.000120683 0.000033006 0.000015171 0.000048262 0.000053671 0.000060546 -0.000020376 0.000024741 -0.000066293 0.000067397 -0.000033491 0.000006598 -0.000002947 0.000013834 -0.000022739 0.000023403 -0.000019587 -0.000000094 -0.000009793 -0.000013541 0.000013250 0.000002922 0.000004686 0.000014777 0.000007317 -0.000006574 0.000027174 -0.000000298 -0.000004374 0.000004444 0.000003927 0.000004967 0.000015384 -0.000013984 0.000016430 -0.000003611 -0.000009594 -0.000011211 -0.000000792 0.000012740 0.000002572 -0.000002750 -0.000003574 0.000001654 0.000024319 -0.000008570 -0.000009567 0.000016171 -0.000007274 -0.000010986 -0.000001740 -0.000006064 0.000012997 0.000021362 -0.000015072 0.000018517 0.000008622 239.98719999999986 AuxInfo=1/0/N:12,13,7,10,11,8,9,6,1,4,5,2,3/E:(1,2)(4,5)(6,7)(10,11)(12,13)/CRV:6.3,7.3,10.1,11.1/rA:26BrOOO1O1CCC3C3CCCCHHHHHHHHHHHHH/rB:;;;;s1;s6;s2s4s6;s3s5s6;s2;s3;s10;s11;s7;s7;s7;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2123 CBGUSER 000094944 EM64L-G09RevD.01 21-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C8H13BrO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 239.98719999999986 0 1 AuxInfo=1/0/N:12,13,7,10,11,8,9,6,1,4,5,2,3/E:(1,2)(4,5)(6,7)(10,11)(12,13)/CRV:6.3,7.3,10.1,11.1/rA:26BrOOO1O1CCC3C3CCCCHHHHHHHHHHHHH/rB:;;;;s1;s6;s2s4s6;s3s5s6;s2;s3;s10;s11;s7;s7;s7;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4309.inp" -scrdir="/scratch/" chk=000094944-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 000094944 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 79 16 16 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000174 0.000051 0.094782 0.033897 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.396507e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 810.0722433815 157 359 157 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 26 26 26 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.98719999999986 AuxInfo=1/0/N:12,13,7,10,11,8,9,6,1,4,5,2,3/E:(1,2)(4,5)(6,7)(10,11)(12,13)/CRV:6.3,7.3,10.1,11.1/rA:26BrOOO1O1CCC3C3CCCCHHHHHHHHHHHHH/rB:;;;;s1;s6;s2s4s6;s3s5s6;s2;s3;s10;s11;s7;s7;s7;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.436956 0.000000 4.184063 3.957297 0.000000 3.578338 2.329933 3.080631 0.000000 3.120276 4.756361 2.330909 3.603349 0.000000 2.044298 2.416657 2.372519 2.476718 2.516451 0.000000 2.920866 2.785578 2.894868 3.721529 3.550667 1.537754 0.000000 2.853013 1.384394 2.900655 1.250527 3.497356 1.542861 2.592792 0.000000 2.931230 3.713763 1.391664 2.831201 1.242678 1.550251 2.553458 2.515759 0.000000 4.650816 1.500517 5.039816 2.760071 5.935956 3.808771 4.263888 2.444644 4.937985 0.000000 5.380303 5.380211 1.499474 4.122599 2.768405 3.780246 4.313955 4.251366 2.450994 6.331739 0.000000 5.502951 2.426883 6.212143 4.247095 7.171118 4.825887 4.886146 3.712031 6.128452 1.523799 7.572256 0.000000 6.601387 5.914241 2.426385 4.854002 4.254299 4.773973 5.028844 5.000739 3.719341 6.694898 1.523890 7.834059 0.000000 3.064573 2.495264 3.892501 4.070056 4.476793 2.178797 1.099745 2.828580 3.508736 3.908022 5.352189 4.228892 5.989849 0.000000 3.921326 3.013891 2.567519 3.855829 3.927393 2.166901 1.104289 2.863686 2.793788 4.345163 3.918913 4.959778 4.326525 1.795359 0.000000 3.074859 3.840761 3.266619 4.591175 3.502202 2.178641 1.102725 3.534575 2.787542 5.333674 4.493587 5.914046 5.315150 1.796703 1.795623 0.000000 4.549097 2.118169 5.448922 2.692663 5.982221 4.089810 4.839469 2.680031 5.150569 1.104842 6.674782 2.202270 7.191887 4.528146 5.083549 5.848046 0.000000 5.324037 2.120181 4.840347 2.703325 6.055425 4.147542 4.622694 2.706370 5.013947 1.104800 5.986453 2.202670 6.146966 4.457299 4.462280 5.718305 1.791751 0.000000 5.463692 5.603043 2.115251 3.924740 2.725776 4.079981 4.935547 4.346930 2.690529 6.415440 1.104487 7.778864 2.200793 5.928116 4.681630 5.182725 6.590335 6.047596 0.000000 5.516012 6.048349 2.120582 4.936574 2.691845 4.130605 4.519652 4.921115 2.706284 7.142662 1.104836 8.331738 2.202664 5.611980 4.228178 4.425539 7.479127 6.903003 1.792971 0.000000 6.450489 3.399032 7.074551 4.890140 8.066613 5.813358 5.961349 4.572814 7.044672 2.161734 8.364932 1.105182 8.546508 5.332167 5.984634 7.003089 2.551840 2.552475 8.498302 9.191211 0.000000 5.877647 2.683510 6.128854 4.673668 7.350786 4.941608 4.690969 4.002513 6.217660 2.179085 7.486733 1.103388 7.594838 4.011981 4.584794 5.702934 3.116553 2.550974 7.835771 8.221634 1.790174 0.000000 5.184367 2.679870 6.617491 4.664971 7.288127 4.891045 4.902953 3.982355 6.325886 2.177342 8.045105 1.103168 8.460259 4.089245 5.189565 5.831361 2.548369 3.115490 8.259120 8.708389 1.790390 1.790858 0.000000 7.504480 6.979111 3.398376 5.753263 4.899486 5.769218 6.072329 6.011732 4.579722 7.713454 2.161832 8.886438 1.105239 7.060366 5.395974 6.276136 8.160961 7.120026 2.549122 2.554073 9.562299 8.660979 9.532513 0.000000 6.776974 5.990213 2.687249 5.346769 4.668271 4.880819 4.788508 5.251751 4.008898 6.863226 2.179908 7.841992 1.103519 5.719473 3.952343 4.996308 7.493586 6.362033 3.116012 2.550287 8.607304 7.461171 8.444332 1.790126 0.000000 6.725534 5.531723 2.675567 4.422106 4.681072 4.829155 5.174152 4.709399 3.990385 6.095243 2.176281 7.244365 1.103113 6.021108 4.425958 5.669526 6.599221 5.415396 2.546062 3.114646 7.856237 7.026493 7.972073 1.790434 1.791512 0.000000 C8H13BrO4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.98719999999986 AuxInfo=1/0/N:12,13,7,10,11,8,9,6,1,4,5,2,3/E:(1,2)(4,5)(6,7)(10,11)(12,13)/CRV:6.3,7.3,10.1,11.1/rA:26BrOOO1O1CCC3C3CCCCHHHHHHHHHHHHH/rB:;;;;s1;s6;s2s4s6;s3s5s6;s2;s3;s10;s11;s7;s7;s7;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6080695 0.4299817 0.2884223 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= 5356 NPrTT= 26632 LenC2= 4985 LenP2D= 16638. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 157 RedAO= T EigKep= 3.25D-03 NBF= 157 NBsUse= 157 1.00D-06 EigRej= -1.00D+00 NBFU= 157 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= 155 155 155 155 155 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 1 1 -625.822948635573 -625.600987934579 0.221960700994 -626.005085043400 -0.404097108822 -625.950349877820 0.054735165580 -626.140679967060 -0.190330089240 -626.171119310568 -0.030439343508 -626.172029617419 -0.000910306851 -626.172397105715 -0.000367488296 -626.172435939196 -0.000038833480 -626.172437585763 -0.000001646568 -626.172437713138 -0.000000127375 -626.172437729868 -0.000000016730 -626.172437732471 -0.000000002603 -626.172437732743 -0.000000000273 -626.172437732728 0.000000000016 -626.172437732737 -0.000000000009 -626.172437733 16 6.144205164078e+02 -3.080116836210e+03 1.029451638688e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=78990490. IVT= 95007 IEndB= 95007 NGot= 4160749568 MDV= 4083731156 LenX= 4083731156 LenY= 4083706066 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= 12403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 4160749147 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=78903325. 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= 12403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 6.60D-15 1.23D-09 XBig12= 1.69D+02 4.72D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 6.60D-15 1.23D-09 XBig12= 1.10D+02 3.51D+00. 78 vectors produced by pass 2 Test12= 6.60D-15 1.23D-09 XBig12= 3.98D-01 9.76D-02. 78 vectors produced by pass 3 Test12= 6.60D-15 1.23D-09 XBig12= 1.83D-04 1.03D-03. 47 vectors produced by pass 4 Test12= 6.60D-15 1.23D-09 XBig12= 1.29D-08 1.13D-05. 3 vectors produced by pass 5 Test12= 6.60D-15 1.23D-09 XBig12= 1.95D-12 1.20D-07. 1 vectors produced by pass 6 Test12= 6.60D-15 1.23D-09 XBig12= 3.77D-16 1.58D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 363 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 116.16 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 127.545 -6.065 128.420 2.734 5.504 92.526 179.484 -15.928 223.707 14.986 18.782 166.727 (Enter /mnt/data/applications/G09/g09/l716.exe) PT769.900S 2017-06-21T01:46:28.000+02:00 -18.82027 -18.81579 -18.77436 -18.77313 -10.04733 -10.04385 -10.00086 -9.96775 -9.96404 -9.91060 -9.90418 -9.90168 -1.02583 -1.01809 -0.94570 -0.94344 -0.78500 -0.71792 -0.71519 -0.68885 -0.62404 -0.60549 -0.57154 -0.53356 -0.50676 -0.47734 -0.45078 -0.44224 -0.43185 -0.42140 -0.41193 -0.39520 -0.38217 -0.37485 -0.37053 -0.35974 -0.35895 -0.35408 -0.35136 -0.33582 -0.32541 -0.32110 -0.31206 -0.31114 -0.27148 -0.26478 -0.25461 -0.24729 -0.23714 -0.23582 -0.09854 -0.05919 -0.02559 0.03695 0.04306 0.05172 0.05416 0.05779 0.08994 0.09700 0.09978 0.10417 0.11508 0.13016 0.13497 0.15229 0.15510 0.15735 0.15837 0.16528 0.17022 0.17771 0.17993 0.18155 0.18390 0.18927 0.21269 0.21327 0.23475 0.25090 0.25445 0.25995 0.26386 0.26611 0.27302 0.27997 0.29275 0.29561 0.30460 0.31663 0.33762 0.35717 0.37587 0.38217 0.39206 0.40491 0.41646 0.44400 0.45220 0.45480 0.47014 0.47635 0.48400 0.51110 0.51335 0.52507 0.55012 0.58812 0.65933 0.70331 0.72060 0.74674 0.76391 0.77192 0.79910 0.84250 0.85107 0.85307 0.86656 0.88973 0.90334 0.94278 0.94947 0.97063 0.98187 1.02495 1.04602 1.05586 1.06230 1.07277 1.07323 1.07816 1.08705 1.11203 1.11939 1.15846 1.23043 1.25116 1.26246 1.28448 1.65504 1.66389 1.72794 1.74126 7.13922 22.34888 22.46284 22.48058 22.48723 22.57292 22.60781 22.61051 22.62465 41.49205 41.50197 41.53517 41.54751 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 Br O O O O C C C C C C C C H H H H H H H H H H H H H 0.055932 -0.251353 -0.274860 -0.211415 -0.190420 -0.433876 -0.661208 0.334361 0.356603 -0.223390 -0.217029 -0.672702 -0.673688 0.268810 0.247850 0.244011 0.236640 0.233704 0.239956 0.231484 0.215684 0.229765 0.236465 0.215263 0.227215 0.236201 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 O O C C C C C C C C 0.055932 -0.251353 -0.274860 -0.211415 -0.190420 -0.433876 0.099462 0.334361 0.356603 0.246954 0.254411 0.009212 0.004991 0.00000 1.42945331e-01 1.57783543e+00 9.68369658e-01 1.27544970e+02 -6.06492248e+00 1.28419736e+02 2.73441029e+00 5.50417304e+00 9.25256019e+01 -10.4645 -4.7575 -0.0008 -0.0006 -0.0005 1.7366 14.9174 31.0701 56.2616 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.4013 30.8193 56.2260 62.5529 79.7223 98.4556 108.2856 134.4979 171.2322 189.0460 213.1121 250.1745 254.1302 259.3137 274.3885 281.2312 291.9172 335.3047 368.9438 410.8279 479.2400 615.5835 654.9887 711.9679 745.3995 796.1436 798.9492 800.2600 812.8291 861.9510 911.0115 1020.0391 1020.7335 1055.3008 1071.5719 1095.7540 1112.5803 1113.7378 1135.0812 1135.7970 1174.3063 1213.1076 1250.9893 1251.9033 1354.8791 1356.5258 1393.3548 1400.7171 1401.7105 1462.4281 1463.5033 1463.9029 1465.3709 1472.1637 1473.7149 1485.3653 1485.8633 1619.8000 1662.6358 2996.8447 2997.3509 3005.8959 3013.5667 3015.1013 3073.7658 3075.2948 3093.4377 3094.0510 3103.1278 3109.9853 3110.2319 3135.1274 3.1853 3.1787 4.3423 3.6438 2.8676 4.5694 4.2226 3.0509 3.6727 3.5857 2.7409 1.4725 1.6569 1.3334 1.9982 3.0030 5.1844 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