Gaussian 09 GINC-KIMIK2024 CBGUSER 000092184 EM64L-G09RevD.01 20-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 207.9883999999999 0 1 AuxInfo=1/0/N:10,8,6,4,5,7,9,11,1,2,3/CRV:8.3,11.1/rA:26BrOO1CCCCCCCC3HHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s1s7;s8;s2s3s9;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s10;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-606.inp" -scrdir="/scratch/" chk=000092184.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000092184 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 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 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 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 1 1 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 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 9 11 26 11 5 6 12 13 7 14 15 8 16 17 9 18 19 10 20 21 11 22 23 24 25 1.9633 1.3584 0.981 1.2245 1.5329 1.5308 1.0968 1.097 1.5338 1.0975 1.0969 1.531 1.0969 1.097 1.525 1.0983 1.0977 1.5208 1.0965 1.0965 1.5124 1.0938 1.0946 1.0944 1.0946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A45 A46 11 5 5 5 6 6 12 4 4 4 7 7 14 4 4 4 8 8 16 5 5 5 9 9 18 6 6 6 10 10 20 1 1 1 7 7 11 8 8 8 23 23 24 2 2 3 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 26 6 12 13 12 13 13 7 14 15 14 15 15 8 16 17 16 17 17 9 18 19 18 19 19 10 20 21 20 21 21 7 11 22 11 22 22 23 24 25 24 25 25 3 9 9 111.876 113.5108 109.1712 108.7285 109.3372 109.1112 106.7604 115.9439 108.437 108.1305 108.6222 108.8882 106.4135 113.2636 109.3486 108.9986 108.9228 109.3349 106.7671 114.3177 108.1078 108.49 110.0829 109.3038 106.214 113.6475 109.3134 109.2716 108.9271 108.6404 106.8151 108.8591 105.9464 105.4901 112.4009 112.7431 110.9106 110.8824 110.3588 110.8512 108.1773 108.2871 108.1874 122.5153 112.1264 125.3228 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 26 26 6 6 6 12 12 12 13 13 13 5 5 5 12 12 12 13 13 13 4 4 4 14 14 14 15 15 15 4 4 4 16 16 16 17 17 17 5 5 5 18 18 18 19 19 19 6 6 6 20 20 20 21 21 21 1 1 7 7 22 22 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 11 11 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 3 9 7 14 15 7 14 15 7 14 15 8 16 17 8 16 17 8 16 17 9 18 19 9 18 19 9 18 19 10 20 21 10 20 21 10 20 21 1 11 22 1 11 22 1 11 22 23 24 25 23 24 25 23 24 25 2 3 2 3 2 3 -0.8755 -178.8131 178.0102 -59.5427 55.4547 -59.7437 62.7034 177.7008 56.3758 178.8229 -66.1797 -176.221 -54.547 61.8294 61.6249 -176.701 -60.3246 -54.8005 66.8736 -176.75 176.0454 -60.9837 53.795 53.6961 176.667 -68.5542 -61.7995 61.1714 175.9501 -176.966 61.1184 -55.4499 61.1216 -60.7941 -177.3623 -55.2045 -177.1202 66.3115 -179.5982 63.3488 -62.9057 58.507 -58.546 175.1995 -57.7932 -174.8462 58.8993 60.2171 -179.9344 -60.0935 -177.6531 -57.8046 62.0364 -61.65 58.1985 178.0394 140.3028 -37.5657 -100.9208 81.2107 26.3167 -151.5518 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 143 156 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= 4560 NPrTT= 22206 LenC2= 4200 LenP2D= 14200. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 141 RedAO= T EigKep= 1.89D-03 NBF= 141 NBsUse= 141 1.00D-06 EigRej= -1.00D+00 NBFU= 141 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 143 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00286 0.00308 0.00333 0.00340 0.00357 0.00471 0.00497 0.02228 0.03472 0.03478 0.03539 0.03597 0.03725 0.04198 0.04446 0.04757 0.04808 0.04816 0.04861 0.04868 0.05546 0.05602 0.06216 0.08104 0.08166 0.08405 0.08411 0.08433 0.10948 0.12036 0.12089 0.12261 0.12263 0.12270 0.15406 0.15640 0.15998 0.16003 0.16105 0.17868 0.20151 0.21671 0.21908 0.21939 0.22077 0.22478 0.24781 0.26818 0.29043 0.29204 0.29341 0.29435 0.29866 0.30616 0.32621 0.33866 0.33941 0.33960 0.34017 0.34020 0.34036 0.34056 0.34067 0.34171 0.34241 0.34286 0.34300 0.34368 0.36256 0.40791 0.50751 0.89069 RFO step: Lambda=-3.68500329D-08. 1 2 0.00076702 0.00000050 0.00000037 0.00000007 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 A45 A46 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 3.88489 2.64201 1.88180 2.36031 2.92197 2.91976 2.09770 2.09658 2.93227 2.09734 2.09365 2.92151 2.09759 2.09813 2.88838 2.08823 2.08902 2.91755 2.09601 2.09633 2.87859 2.07997 2.09101 2.08915 2.09088 1.91194 1.97363 1.90868 1.90533 1.90751 1.90778 1.85729 1.94824 1.90760 1.90532 1.91717 1.91565 1.86806 1.97337 1.90914 1.91027 1.90605 1.90589 1.85540 1.95471 1.91481 1.91014 1.90454 1.89710 1.88100 1.97136 1.90503 1.90538 1.91180 1.91196 1.85465 1.92275 1.84086 1.79868 1.98260 1.98233 1.92233 1.93755 1.94564 1.93740 1.88120 1.87824 1.88103 2.14526 1.93380 2.20396 0.05609 -3.10376 -3.14121 -1.01681 1.02104 -1.01136 1.11303 -3.13230 1.01418 3.13858 -1.10675 -3.14064 -1.01251 1.01381 1.01204 3.14017 -1.11670 -1.01423 1.11390 3.14022 3.11316 -1.05237 1.00808 0.99430 3.11196 -1.11077 -1.05509 1.06257 3.12302 3.13978 1.00860 -1.01178 1.00991 -1.12126 3.14154 -1.01222 3.13980 1.11941 -3.02650 1.19597 -1.01909 1.13311 -0.92760 3.14052 -0.91388 -2.97459 1.09353 1.03976 3.13733 -1.04858 -3.11606 -1.01849 1.07879 -1.08817 1.00940 3.10667 1.52874 -1.63187 -2.64702 0.47555 -0.40092 2.72165 0.00004 0.00000 0.00000 -0.00003 -0.00001 -0.00002 -0.00001 -0.00001 0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00003 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00006 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00034 -0.00004 -0.00003 0.00000 0.00002 -0.00004 -0.00002 -0.00003 0.00002 -0.00005 -0.00004 -0.00004 -0.00003 -0.00003 -0.00009 -0.00005 -0.00003 -0.00006 -0.00003 -0.00003 -0.00004 -0.00006 -0.00003 -0.00003 -0.00003 -0.00007 0.00006 -0.00002 -0.00005 -0.00002 -0.00001 0.00003 0.00006 -0.00004 -0.00001 0.00001 -0.00011 0.00009 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00007 -0.00001 -0.00006 0.00002 0.00002 0.00011 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00020 -0.00013 0.00001 0.00010 0.00018 -0.00002 0.00000 -0.00002 0.00001 0.00001 0.00001 -0.00009 0.00021 -0.00012 0.00009 -0.00006 0.00016 0.00019 0.00027 0.00017 0.00020 0.00028 0.00017 0.00019 0.00028 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00003 -0.00002 -0.00026 -0.00029 -0.00019 -0.00025 -0.00028 -0.00019 -0.00031 -0.00033 -0.00024 0.00008 0.00008 0.00007 0.00008 0.00009 0.00007 0.00007 0.00007 0.00005 0.00041 0.00066 0.00030 0.00045 0.00070 0.00034 0.00030 0.00055 0.00019 0.00009 0.00010 0.00010 0.00008 0.00009 0.00009 0.00010 0.00011 0.00011 -0.00173 -0.00189 -0.00187 -0.00202 -0.00156 -0.00171 0.00012 -0.00001 0.00001 0.00001 -0.00004 -0.00001 -0.00001 0.00000 0.00006 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00005 -0.00002 -0.00002 0.00003 -0.00001 -0.00001 -0.00009 0.00000 -0.00001 -0.00001 -0.00001 0.00006 0.00000 -0.00003 -0.00003 0.00003 0.00002 0.00001 0.00001 0.00000 -0.00003 0.00001 -0.00001 0.00002 -0.00001 0.00002 0.00001 -0.00002 0.00001 -0.00001 -0.00009 -0.00007 0.00002 -0.00002 0.00016 0.00002 0.00002 -0.00002 -0.00001 0.00002 0.00001 -0.00002 -0.00005 0.00007 -0.00013 0.00008 0.00000 0.00001 0.00001 0.00002 0.00001 -0.00001 -0.00001 -0.00002 -0.00010 0.00012 -0.00001 -0.00028 0.00007 0.00007 0.00009 0.00010 0.00009 0.00011 0.00012 0.00006 0.00008 0.00009 0.00025 0.00024 0.00024 0.00027 0.00025 0.00026 0.00023 0.00022 0.00022 0.00018 0.00004 0.00003 0.00017 0.00002 0.00002 0.00014 -0.00001 -0.00001 0.00018 0.00016 0.00019 0.00017 0.00015 0.00018 0.00019 0.00017 0.00020 -0.00012 -0.00023 -0.00031 0.00005 -0.00006 -0.00014 -0.00005 -0.00016 -0.00024 0.00030 0.00030 0.00030 0.00029 0.00030 0.00029 0.00029 0.00029 0.00028 -0.00018 0.00019 -0.00015 0.00022 -0.00007 0.00030 0.00046 -0.00005 -0.00002 0.00001 -0.00002 -0.00005 -0.00004 -0.00004 0.00009 -0.00005 -0.00005 -0.00003 -0.00004 -0.00004 -0.00005 -0.00007 -0.00005 -0.00003 -0.00004 -0.00004 -0.00013 -0.00006 -0.00004 -0.00004 -0.00003 -0.00001 0.00007 -0.00005 -0.00008 0.00001 0.00001 0.00004 0.00007 -0.00004 -0.00004 0.00003 -0.00013 0.00012 -0.00001 0.00002 -0.00001 -0.00003 0.00001 0.00000 -0.00016 -0.00008 -0.00004 0.00000 0.00017 0.00013 0.00000 -0.00002 0.00000 0.00002 0.00001 -0.00001 -0.00006 -0.00013 -0.00026 0.00010 0.00011 0.00019 0.00000 0.00002 -0.00001 0.00000 0.00000 -0.00001 -0.00019 0.00033 -0.00014 -0.00020 0.00001 0.00023 0.00028 0.00038 0.00026 0.00031 0.00040 0.00023 0.00028 0.00037 0.00026 0.00023 0.00025 0.00027 0.00024 0.00026 0.00021 0.00018 0.00020 -0.00008 -0.00025 -0.00017 -0.00009 -0.00026 -0.00017 -0.00017 -0.00034 -0.00025 0.00025 0.00024 0.00026 0.00025 0.00023 0.00025 0.00025 0.00024 0.00026 0.00029 0.00043 -0.00001 0.00050 0.00064 0.00020 0.00025 0.00039 -0.00005 0.00039 0.00040 0.00040 0.00038 0.00039 0.00039 0.00038 0.00040 0.00039 -0.00191 -0.00170 -0.00201 -0.00180 -0.00163 -0.00141 3.88535 2.64196 1.88178 2.36032 2.92195 2.91971 2.09766 2.09654 2.93236 2.09729 2.09361 2.92148 2.09755 2.09809 2.88834 2.08816 2.08897 2.91752 2.09597 2.09629 2.87846 2.07991 2.09097 2.08911 2.09085 1.91193 1.97370 1.90863 1.90525 1.90752 1.90779 1.85733 1.94831 1.90756 1.90529 1.91720 1.91552 1.86818 1.97336 1.90917 1.91026 1.90602 1.90591 1.85540 1.95455 1.91473 1.91009 1.90454 1.89728 1.88113 1.97136 1.90501 1.90538 1.91182 1.91196 1.85464 1.92269 1.84074 1.79841 1.98270 1.98243 1.92252 1.93755 1.94566 1.93739 1.88119 1.87824 1.88103 2.14507 1.93413 2.20383 0.05590 -3.10375 -3.14098 -1.01653 1.02142 -1.01111 1.11334 -3.13190 1.01441 3.13886 -1.10638 -3.14038 -1.01228 1.01405 1.01231 3.14041 -1.11644 -1.01402 1.11409 3.14042 3.11307 -1.05262 1.00792 0.99421 3.11170 -1.11095 -1.05526 1.06223 3.12277 3.14003 1.00884 -1.01152 1.01016 -1.12103 -3.14139 -1.01197 3.14003 1.11967 -3.02621 1.19640 -1.01910 1.13362 -0.92696 3.14072 -0.91363 -2.97420 1.09348 1.04015 3.13773 -1.04818 -3.11568 -1.01810 1.07917 -1.08779 1.00979 3.10706 1.52683 -1.63357 -2.64904 0.47375 -0.40255 2.72024 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000060 0.000011 0.003774 0.000767 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.294309e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 2 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 9 11 26 11 5 6 12 13 7 14 15 8 16 17 9 18 19 10 20 21 11 22 23 24 25 2.0558 1.3981 0.9958 1.249 1.5462 1.5451 1.1101 1.1095 1.5517 1.1099 1.1079 1.546 1.11 1.1103 1.5285 1.105 1.1055 1.5439 1.1092 1.1093 1.5233 1.1007 1.1065 1.1055 1.1064 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A45 A46 11 5 5 5 6 6 12 4 4 4 7 7 14 4 4 4 8 8 16 5 5 5 9 9 18 6 6 6 10 10 20 1 1 1 7 7 11 8 8 8 23 23 24 2 2 3 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 26 6 12 13 12 13 13 7 14 15 14 15 15 8 16 17 16 17 17 9 18 19 18 19 19 10 20 21 20 21 21 7 11 22 11 22 22 23 24 25 24 25 25 3 9 9 109.5461 113.0809 109.3593 109.1676 109.2921 109.3078 106.4149 111.6258 109.2975 109.167 109.846 109.7587 107.0319 113.0656 109.3859 109.4502 109.2085 109.1995 106.3066 111.9967 109.7108 109.4427 109.122 108.6961 107.7732 112.9505 109.1499 109.1703 109.5381 109.5471 106.2636 110.1653 105.4738 103.0566 113.5948 113.579 110.1412 111.0133 111.4771 111.0051 107.7845 107.6151 107.7754 122.9144 110.7986 126.2777 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 26 26 6 6 6 12 12 12 13 13 13 5 5 5 12 12 12 13 13 13 4 4 4 14 14 14 15 15 15 4 4 4 16 16 16 17 17 17 5 5 5 18 18 18 19 19 19 6 6 6 20 20 20 21 21 21 1 1 7 7 22 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 11 11 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 3 9 7 14 15 7 14 15 7 14 15 8 16 17 8 16 17 8 16 17 9 18 19 9 18 19 9 18 19 10 20 21 10 20 21 10 20 21 1 11 22 1 11 22 1 11 22 23 24 25 23 24 25 23 24 25 2 3 2 3 2 3.2139 -177.8324 -179.9783 -58.2592 58.5013 -57.9469 63.7722 -179.4673 58.1084 179.8275 -63.412 -179.9455 -58.0126 58.0867 57.9855 179.9184 -63.9822 -58.1109 63.822 179.9214 178.3706 -60.2962 57.759 56.969 178.3021 -63.6427 -60.4522 60.8809 178.9361 179.8959 57.7887 -57.9707 57.8636 -64.2436 -180.003 -57.9958 179.897 64.1376 -173.4057 68.5241 -58.3895 64.9226 -53.1476 179.9387 -52.3615 -170.4317 62.6547 59.5739 179.7559 -60.0793 -178.5369 -58.355 61.8098 -62.3478 57.8342 177.999 87.5901 -93.4995 -151.6632 27.2472 -22.9713 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 207.9883999999999 AuxInfo=1/0/N:10,8,6,4,5,7,9,11,1,2,3/CRV:8.3,11.1/rA:26BrOO1CCCCCCCC3HHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s1s7;s8;s2s3s9;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s10;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.920980 0.000000 3.031194 2.265584 0.000000 5.437570 4.834707 5.201775 0.000000 4.288377 3.353034 3.923426 1.532945 0.000000 6.798637 5.446094 6.171899 1.530788 2.562316 0.000000 2.848841 3.321243 3.225511 2.599956 1.533806 3.957854 0.000000 7.991560 6.939067 7.472325 2.557084 3.930158 1.531026 5.154852 0.000000 1.963331 2.383325 2.434761 3.959327 2.569940 5.131396 1.524996 6.473608 0.000000 9.326633 7.820163 8.586739 3.920410 5.116564 2.554333 6.478244 1.520772 7.685682 0.000000 2.788100 1.358429 1.224477 4.543165 3.102335 5.481341 2.524032 6.881193 1.512376 7.966811 0.000000 5.519069 5.486459 5.850117 1.096756 2.158013 2.158251 2.847874 2.812310 4.242045 4.206926 5.124487 0.000000 5.512672 5.215209 5.132764 1.096952 2.152458 2.155496 2.815806 2.755931 4.258043 4.198683 4.718138 1.760695 0.000000 4.579997 3.313938 4.432255 2.149067 1.097468 2.788606 2.152219 4.229648 2.759132 5.240175 3.395348 2.487241 3.051048 0.000000 4.621738 2.850358 3.466330 2.144663 1.096892 2.751814 2.155228 4.164564 2.824875 5.194814 2.776316 3.051326 2.499688 1.757248 0.000000 6.969604 5.103962 5.849993 2.158533 2.763722 1.096939 4.206102 2.153272 5.219568 2.802659 5.258071 3.062123 2.525964 3.078359 2.498686 0.000000 7.011611 5.462947 6.542704 2.154103 2.814674 1.097024 4.258994 2.158628 5.258778 2.763615 5.688791 2.480200 3.057174 2.593706 3.110027 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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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|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 1.21372 0.77024 1.13067 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0.27865 0.51932 0.28109 0.51113 0.16011 0.51548 0.27234 0.51566 0.26482 0.51549 0.27261 0.47579 0.13810 2.7441 1.3296 1.5232 3.4085 -87.8826 -72.4877 -80.6220 -5.8749 -5.8015 0.0997 -7.5518 7.8431 -0.2912 -5.8749 -5.8015 0.0997 91.3821 79.0121 1.2340 2.6593 27.2100 15.3854 31.5462 10.7969 -1.8664 -7.2112 -4824.3118 -603.2188 -217.8686 -240.5748 -48.9986 -260.4083 2.1130 2.5451 0.6939 -852.9151 -850.6747 -163.6418 24.7559 4.7641 -48.6887 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 0 207.9883999999999 AuxInfo=1/0/N:10,8,6,4,5,7,9,11,1,2,3/CRV:8.3,11.1/rA:26BrOO1CCCCCCCC3HHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s1s7;s8;s2s3s9;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s10;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.465773 0.000000 3.617115 2.326475 0.000000 5.502071 5.638445 4.586985 0.000000 4.387853 4.128100 3.418323 1.546242 0.000000 6.892863 6.476104 5.547899 1.545072 2.579007 0.000000 2.954478 3.717207 2.954424 2.562633 1.551689 3.952328 0.000000 8.073384 7.958503 6.839460 2.578574 3.961570 1.545995 5.141077 0.000000 2.055796 2.405720 2.476286 3.924917 2.553549 5.132096 1.528467 6.470900 0.000000 9.435064 8.948332 7.944080 3.957899 5.154887 2.575882 6.488411 1.543898 7.707857 0.000000 2.866648 1.398093 1.249020 4.563817 3.153256 5.573790 2.553521 6.971296 1.523282 8.088989 0.000000 5.520996 6.197497 5.312648 1.110055 2.181980 2.180084 2.784721 2.806909 4.199314 4.246778 5.136107 0.000000 5.602418 5.910714 4.441593 1.109460 2.179053 2.179845 2.782784 2.807905 4.213720 4.246386 4.685547 1.777408 0.000000 4.657660 4.179259 4.071361 2.181038 1.109864 2.809821 2.192912 4.251447 2.782129 5.275737 3.519979 2.535226 3.094675 0.000000 4.754940 3.747092 2.842493 2.177897 1.107913 2.808905 2.190331 4.249172 2.807458 5.273844 2.825859 3.094024 2.526651 1.783142 0.000000 7.136581 6.240986 5.216821 2.181253 2.809019 1.109995 4.248284 2.179763 5.265962 2.801919 5.398001 3.096399 2.534823 3.136097 2.582599 0.000000 7.072859 6.511753 5.974974 2.182301 2.810727 1.110284 4.249639 2.179861 5.253916 2.802931 5.792368 2.537093 3.096859 2.584477 3.138573 1.776761 0.000000 3.140349 4.097449 2.702328 2.808505 2.187577 4.248925 1.105044 5.272882 2.159610 6.676952 2.746155 3.135528 2.571666 3.104602 2.529585 4.441086 4.790054 0.000000 3.011389 4.531040 3.994393 2.784196 2.184431 4.230565 1.105464 5.246927 2.154414 6.655705 3.484344 2.546635 3.100644 2.546345 3.100105 4.772680 4.433468 1.785763 0.000000 8.138107 8.151440 6.740617 2.803015 4.245495 2.178385 5.250364 1.109162 6.646612 2.181571 7.049006 3.126405 2.575085 4.781940 4.435896 2.533352 3.093545 5.146722 5.416941 0.000000 8.083492 8.360974 7.343223 2.804830 4.247415 2.178774 5.252536 1.109329 6.638020 2.181812 7.355828 2.575645 3.130462 4.440741 4.781206 3.093707 2.533035 5.451537 5.122151 1.774833 0.000000 2.541682 2.458238 3.310362 4.272458 2.840483 5.312909 2.212149 6.713040 1.100671 7.851413 2.164835 4.451084 4.800208 2.617058 3.181336 5.503746 5.201248 3.105886 2.557436 7.057363 6.825166 0.000000 9.604545 9.014560 8.285141 4.281467 5.313245 2.841428 6.710425 2.198448 7.828462 1.106516 8.280313 4.471519 4.811583 5.199710 5.495305 3.161755 2.615245 7.067951 6.821391 3.108359 2.549922 7.816306 0.000000 10.274044 9.972779 8.866296 4.776120 6.094004 3.538973 7.337893 2.203555 8.633222 1.105530 9.056605 4.932557 4.934302 6.263673 6.262509 3.819239 3.817908 7.452968 7.427193 2.530451 2.527393 8.815882 1.787135 0.000000 9.654129 8.825225 7.757342 4.282850 5.315995 2.845217 6.711978 2.198293 7.840069 1.106448 8.012297 4.813211 4.469371 5.500789 5.201047 2.618534 3.169519 6.836658 7.049228 2.546026 3.108359 8.025925 1.785946 1.786975 0.000000 4.233250 0.995803 2.413109 6.234564 4.776750 6.976394 4.470289 8.447914 3.277474 9.367352 1.969230 6.902312 6.414188 4.910869 4.202719 6.597400 7.071226 4.693578 5.370964 8.579551 8.949206 3.438173 9.478000 10.396367 9.133719 0.000000 1.4930324 0.2288827 0.2074722 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= 139 139 139 139 139 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= 4560 NPrTT= 22206 LenC2= 4187 LenP2D= 14110. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 141 RedAO= T EigKep= 1.77D-03 NBF= 141 NBsUse= 141 1.00D-06 EigRej= -1.00D+00 NBFU= 141 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= 139 139 139 139 139 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 1 1 -476.746401033081 -476.744096293132 0.002304739950 -476.960648748363 -0.216552455232 -476.114198047256 0.846450701107 -476.981866820464 -0.867668773208 -477.072672738214 -0.090805917750 -477.073308424510 -0.000635686297 -477.073428515028 -0.000120090517 -477.073437289888 -0.000008774861 -477.073437640568 -0.000000350679 -477.073437684330 -0.000000043762 -477.073437686500 -0.000000002171 -477.073437686891 -0.000000000390 -477.073437686905 -0.000000000015 -477.073437687 14 4.664369077401e+02 -2.276748991711e+03 7.485439681521e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=51626576. IVT= 79937 IEndB= 79937 NGot= 939524096 MDV= 889329094 LenX= 889329094 LenY= 889308772 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= 10011 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 1.07959266e+00 5.23097555e-01 5.99269739e-01 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 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.016540692 -0.018171348 -0.000793288 0.012902682 0.009464275 0.028399691 -0.011273777 0.007508224 -0.036084220 -0.005510914 -0.003549929 -0.002825054 -0.000355735 0.008714440 0.006456373 -0.001112846 -0.000867570 -0.000050026 0.013858869 -0.006105546 -0.005782022 -0.002887512 -0.002754118 0.000001175 0.006960977 0.003238782 0.002882978 0.002144982 0.001577311 0.000119874 -0.000936754 -0.012547400 0.008918312 0.001896270 -0.007838136 0.002731709 0.000553726 -0.002683694 -0.008310653 0.000507656 0.003257217 0.007913956 -0.000561919 0.007885501 -0.001915835 -0.001634840 0.007865800 -0.002468662 0.000833776 0.002263375 0.008062667 -0.004385381 -0.001000830 -0.005427462 -0.002004244 -0.005359491 0.003222039 -0.001377832 -0.002214574 -0.007764693 0.000083309 -0.008233414 0.001788223 0.002892248 0.002116343 0.003983398 0.001588310 0.001662388 0.007190769 0.007155136 -0.001066591 -0.001816410 0.000345955 0.007387603 -0.001958682 -0.003141451 0.009451384 -0.006474156 0.036084220 0.007939071 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -477.085503735292 -477.085531248671 -0.000027513378 -477.085531102574 0.000000146097 -477.085531347080 -0.000000244507 -477.085531494117 -0.000000147036 -477.085531502026 -0.000000007910 -477.085531502195 -0.000000000168 -477.085531502206 -0.000000000011 -477.085531502223 -0.000000000017 -477.085531502 9 4.658146091364e+02 -2.259703293237e+03 7.404565811020e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=51626576. IVT= 79937 IEndB= 79937 NGot= 939524096 MDV= 889329094 LenX= 889329094 LenY= 889308772 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= 10011 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 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 -18.826664 -18.784256 -10.056788 -9.981593 -9.914535 -9.904127 -9.895799 -9.891106 -9.891018 -9.881346 -1.033479 -0.954039 -0.778110 -0.732771 -0.706137 -0.673911 -0.636779 -0.590591 -0.541664 -0.526640 -0.515323 -0.478380 -0.432507 -0.427099 -0.422164 -0.398952 -0.391593 -0.378819 -0.366012 -0.358962 -0.346312 -0.343363 -0.324589 -0.314181 -0.306774 -0.294129 -0.288536 -0.286420 -0.277913 -0.277069 -0.259951 -0.247893 -0.243372 -0.105556 -0.024819 0.019135 0.042363 0.051982 0.061948 0.083777 0.085274 0.097156 0.108620 0.119640 0.128002 0.139058 0.141699 0.146402 0.155179 0.166739 0.169399 0.172188 0.176366 0.184799 0.189319 0.193330 0.204695 0.223391 0.231166 0.240009 0.246369 0.252154 0.262494 0.276731 0.292601 0.298054 0.304552 0.311597 0.331237 0.346838 0.352700 0.359631 0.366957 0.372787 0.395657 0.404400 0.419747 0.437609 0.447642 0.456135 0.460994 0.470269 0.480716 0.493062 0.497485 0.517148 0.525113 0.545845 0.595332 0.635910 0.658668 0.716865 0.748309 0.796258 0.820036 0.831510 0.853240 0.894692 0.914127 0.949643 0.958077 0.989050 0.990584 1.000297 1.024450 1.032427 1.077773 1.082493 1.102274 1.134682 1.156418 1.164339 1.186757 1.198057 1.239388 1.254996 1.363292 1.490788 1.571131 1.682998 6.905909 22.362022 22.489345 22.547740 22.585221 22.620947 22.648720 22.669138 22.678108 41.438912 41.516732 29.115987 29.116968 15.957778 15.958124 15.957054 15.957956 15.958118 15.959358 15.957848 15.957717 2.512608 2.855182 1.087366 1.196088 1.159061 1.335432 1.533696 1.543454 1.617655 1.353505 1.266210 1.298035 1.402797 1.733447 1.336472 1.122921 1.116473 1.305687 1.269742 1.586472 1.418934 1.397663 1.191312 1.116139 1.215128 1.818854 1.594422 1.200216 1.030377 1.365313 1.517797 0.820213 1.691725 1.761904 1.918038 1.248824 0.415195 0.572128 0.567410 1.028568 0.948219 1.135547 1.144741 1.406890 1.419306 1.123400 1.227446 1.288007 1.265173 1.238896 1.210130 1.247049 0.916700 1.440287 1.124074 1.137485 1.431160 1.366399 1.440369 1.555018 1.538717 1.504133 1.698612 1.257779 1.261363 1.165692 1.091967 1.616283 1.629218 1.548749 1.630303 1.497677 1.693595 1.836305 1.681813 1.874616 1.869030 1.864355 1.545461 1.368229 2.096231 2.542622 2.600694 2.201463 2.034842 1.826645 1.395358 2.146400 2.706556 2.405587 2.086516 2.403130 2.533052 2.631284 2.709786 2.823040 3.036097 2.775043 3.016543 2.941977 2.998926 2.878801 2.757649 2.842501 2.999763 2.955482 2.515852 2.571169 2.672267 2.656152 2.555013 2.548375 2.564230 2.645548 2.841030 2.638453 2.735344 2.847976 4.820999 5.152958 3.264931 57.399057 57.411687 57.406930 57.405567 57.397300 57.385400 57.377672 57.371332 105.853812 105.842447 4.658146091364D+02 PT1373.900S 2017-06-20T05:00:15.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 Br O O C C C C C C C C H H H H H H H H H H H H H H H 0.055549 -0.395306 -0.183874 -0.375874 -0.375671 -0.357003 -0.340025 -0.366287 -0.637104 -0.698334 0.235045 0.198360 0.195949 0.201112 0.210782 0.192953 0.193084 0.247221 0.239282 0.202096 0.199595 0.328753 0.212177 0.219520 0.211891 0.386111 0.00000 -9.90413 -9.89580 -9.89111 -9.89102 -9.88135 -1.03348 -0.95404 -0.77811 -0.73277 -0.70614 -0.67391 -0.63678 -0.59059 -0.54166 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-0.29607 -0.97670 0.55637 -1.14615 -0.66889 -0.33343 0.74598 -0.82663 -0.66088 -0.43825 0.09795 -0.03206 0.00596 -0.01072 0.01070 0.03964 -0.01255 0.05439 0.29349 0.02461 -0.00743 0.22665 -0.47325 0.19383 -0.08326 0.03780 0.03902 0.29030 -0.29070 0.00320 0.00270 -0.03459 -0.05136 -0.03300 0.02175 0.00668 -0.00052 0.00338 -0.00698 0.00343 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|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 1.21606 0.76949 1.12551 1.15488 1.35924 0.35333 0.38817 0.53583 0.02744 0.02507 0.02890 1.13238 0.85935 0.95594 0.89086 1.18602 1.06688 1.18921 0.42197 0.27857 0.41759 1.13256 0.85913 0.97981 0.85265 1.08938 1.22828 1.05215 0.38523 0.40561 0.22677 1.17431 0.81422 0.72417 0.62271 0.85436 0.88886 0.90924 0.04251 0.14996 0.18446 1.17430 0.81422 0.72386 0.62929 0.85005 0.89347 0.91055 0.05116 0.16079 0.17792 1.17432 0.81424 0.72486 0.61368 0.85827 0.88701 0.90513 0.04282 0.15362 0.18107 1.17429 0.81419 0.72519 0.62650 0.82866 0.90327 0.93410 -0.00089 0.15973 0.16250 1.17431 0.81428 0.72458 0.60734 0.85282 0.88880 0.90773 0.05137 0.15023 0.18394 1.17453 0.81394 0.72781 0.80006 0.80013 0.78706 0.95370 0.11319 0.12223 0.28819 1.17426 0.81436 0.72490 0.68477 0.88652 0.89918 0.91361 0.17296 0.19851 0.22565 1.17469 0.81399 0.80974 0.21594 0.74701 0.84491 0.83011 0.14554 0.09758 0.06948 0.51329 0.29610 0.51299 0.28715 0.51310 0.29231 0.51326 0.26373 0.51319 0.29452 0.51343 0.29852 0.50835 0.24145 0.51111 0.25772 0.51398 0.28835 0.51405 0.29064 0.50802 0.16933 0.51089 0.27947 0.51124 0.27172 0.51082 0.27825 0.47163 0.14422 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 C C C C C C C C H H H H H H H H H H H H H H H 0.016071 -0.398774 -0.211563 -0.364798 -0.385607 -0.355017 -0.327543 -0.355403 -0.580835 -0.694728 0.251028 0.190612 0.199868 0.194592 0.223005 0.192283 0.188051 0.250199 0.231170 0.197670 0.195311 0.322649 0.209640 0.217046 0.210928 0.384145 0.00000 6.72577245e-01 3.96205200e-01 5.27367410e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.7095 1.0071 1.3404 2.3944 -81.1945 -74.3298 -81.5074 -7.3995 -1.2092 1.2690 -2.1840 4.6808 -2.4968 -7.3995 -1.2092 1.2690 55.2243 67.8852 -6.6575 -1.5951 42.8255 -10.7674 31.8507 9.1309 -2.6076 -4.3764 -4866.1848 -614.6213 -239.8304 -273.9980 115.0256 -217.3299 26.2401 79.4694 27.8217 -831.4717 -888.1439 -167.6430 11.9098 26.3928 -32.0619 0 -477.0855315 4.602E-9 2.077E-5 -1.6237333,3.4800445,-1.8563112,-5.5013829,-0.8990013,0.943483 C01 [X(C8H15Br1O2)] 0.6725772 0.3962052 0.5273674 @ -0.000025267 -0.000030994 -0.000016481 -0.000022793 0.000017955 -0.000028365 -0.000018354 0.000008832 0.000033308 0.000024252 0.000012232 0.000002671 0.000010114 0.000008984 0.000016641 -0.000004127 -0.000001305 0.000002383 -0.000035842 -0.000058978 -0.000034165 0.000003117 0.000006401 -0.000004887 0.000044991 0.000078111 -0.000010630 0.000004578 0.000005453 0.000011316 0.000033961 -0.000059350 0.000033304 -0.000004789 0.000012773 -0.000012078 -0.000002109 0.000016405 0.000008694 0.000002706 -0.000016824 -0.000016280 -0.000003286 -0.000017918 -0.000001163 0.000002657 -0.000007798 0.000014202 -0.000003213 -0.000008101 -0.000008639 0.000005037 0.000019545 0.000008300 0.000010880 0.000013159 -0.000020505 0.000002744 0.000014565 0.000014502 -0.000001641 0.000016768 -0.000010229 -0.000008612 -0.000032232 -0.000025627 -0.000001939 -0.000005092 -0.000003966 -0.000011548 0.000017949 0.000009377 -0.000001462 -0.000001805 0.000021481 -0.000000054 -0.000008734 0.000016836 207.9883999999999 AuxInfo=1/0/N:10,8,6,4,5,7,9,11,1,2,3/CRV:8.3,11.1/rA:26BrOO1CCCCCCCC3HHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s1s7;s8;s2s3s9;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s10;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000092184 EM64L-G09RevD.01 20-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C8H15BrO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 207.9883999999999 0 1 AuxInfo=1/0/N:10,8,6,4,5,7,9,11,1,2,3/CRV:8.3,11.1/rA:26BrOO1CCCCCCCC3HHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s1s7;s8;s2s3s9;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s10;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1256.inp" -scrdir="/scratch/" chk=000092184-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 000092184 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 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 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 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 1 1 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| 0.000189 0.000055 0.051867 0.018981 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.201956e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 576.3465625420 141 319 141 43 43 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 0 207.9883999999999 AuxInfo=1/0/N:10,8,6,4,5,7,9,11,1,2,3/CRV:8.3,11.1/rA:26BrOO1CCCCCCCC3HHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s1s7;s8;s2s3s9;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s10;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.465772 0.000000 3.617115 2.326475 0.000000 5.502071 5.638445 4.586985 0.000000 4.387854 4.128100 3.418323 1.546242 0.000000 6.892864 6.476105 5.547900 1.545072 2.579007 0.000000 2.954479 3.717208 2.954425 2.562633 1.551690 3.952328 0.000000 8.073384 7.958503 6.839460 2.578574 3.961569 1.545995 5.141077 0.000000 2.055796 2.405720 2.476286 3.924917 2.553549 5.132096 1.528467 6.470899 0.000000 9.435065 8.948333 7.944080 3.957899 5.154887 2.575881 6.488411 1.543898 7.707857 0.000000 2.866647 1.398094 1.249021 4.563816 3.153256 5.573791 2.553521 6.971295 1.523282 8.088988 0.000000 5.520997 6.197497 5.312648 1.110055 2.181980 2.180084 2.784721 2.806909 4.199314 4.246778 5.136106 0.000000 5.602418 5.910715 4.441594 1.109460 2.179053 2.179844 2.782784 2.807904 4.213720 4.246386 4.685547 1.777408 0.000000 4.657661 4.179260 4.071361 2.181038 1.109863 2.809821 2.192912 4.251446 2.782129 5.275737 3.519978 2.535226 3.094675 0.000000 4.754941 3.747092 2.842493 2.177897 1.107913 2.808906 2.190331 4.249172 2.807457 5.273844 2.825858 3.094024 2.526651 1.783142 0.000000 7.136581 6.240986 5.216822 2.181253 2.809019 1.109995 4.248285 2.179763 5.265962 2.801919 5.398001 3.096399 2.534823 3.136097 2.582599 0.000000 7.072860 6.511753 5.974975 2.182301 2.810727 1.110284 4.249639 2.179861 5.253916 2.802931 5.792368 2.537093 3.096859 2.584478 3.138573 1.776761 0.000000 3.140350 4.097449 2.702328 2.808505 2.187577 4.248925 1.105044 5.272881 2.159610 6.676952 2.746154 3.135528 2.571666 3.104602 2.529584 4.441086 4.790054 0.000000 3.011389 4.531040 3.994393 2.784195 2.184431 4.230565 1.105463 5.246926 2.154414 6.655704 3.484343 2.546634 3.100644 2.546345 3.100105 4.772680 4.433468 1.785763 0.000000 8.138108 8.151440 6.740617 2.803015 4.245495 2.178385 5.250364 1.109161 6.646612 2.181570 7.049006 3.126405 2.575085 4.781940 4.435897 2.533352 3.093545 5.146722 5.416941 0.000000 8.083493 8.360974 7.343223 2.804830 4.247415 2.178773 5.252536 1.109329 6.638020 2.181812 7.355827 2.575645 3.130461 4.440741 4.781207 3.093706 2.533035 5.451536 5.122151 1.774832 0.000000 2.541683 2.458238 3.310362 4.272457 2.840482 5.312908 2.212148 6.713040 1.100671 7.851412 2.164834 4.451083 4.800208 2.617057 3.181335 5.503745 5.201248 3.105886 2.557436 7.057363 6.825165 0.000000 9.604545 9.014561 8.285141 4.281468 5.313245 2.841428 6.710425 2.198448 7.828462 1.106515 8.280313 4.471519 4.811583 5.199710 5.495305 3.161755 2.615245 7.067951 6.821391 3.108358 2.549922 7.816305 0.000000 10.274045 9.972780 8.866297 4.776120 6.094004 3.538973 7.337893 2.203556 8.633222 1.105530 9.056605 4.932557 4.934302 6.263674 6.262510 3.819239 3.817909 7.452968 7.427193 2.530451 2.527393 8.815882 1.787135 0.000000 9.654130 8.825225 7.757342 4.282850 5.315995 2.845217 6.711979 2.198294 7.840069 1.106448 8.012297 4.813211 4.469371 5.500790 5.201048 2.618534 3.169520 6.836658 7.049228 2.546026 3.108359 8.025925 1.785946 1.786975 0.000000 4.233249 0.995803 2.413109 6.234563 4.776750 6.976394 4.470289 8.447913 3.277474 9.367352 1.969231 6.902312 6.414188 4.910869 4.202718 6.597400 7.071226 4.693578 5.370963 8.579551 8.949206 3.438173 9.478000 10.396367 9.133720 0.000000 C8H15BrO2 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 0 207.9883999999999 AuxInfo=1/0/N:10,8,6,4,5,7,9,11,1,2,3/CRV:8.3,11.1/rA:26BrOO1CCCCCCCC3HHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s1s7;s8;s2s3s9;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s10;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.4930325 0.2288827 0.2074721 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4560 NPrTT= 22206 LenC2= 4187 LenP2D= 14110. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 141 RedAO= T EigKep= 1.77D-03 NBF= 141 NBsUse= 141 1.00D-06 EigRej= -1.00D+00 NBFU= 141 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= 139 139 139 139 139 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 1 1 -476.766174926799 -476.706523828243 0.059651098556 -476.957524223985 -0.251000395742 -476.613925860725 0.343598363260 -477.053760479209 -0.439834618484 -477.083171498867 -0.029411019658 -477.085420718672 -0.002249219805 -477.085474548224 -0.000053829552 -477.085483920496 -0.000009372272 -477.085484774274 -0.000000853779 -477.085484867402 -0.000000093127 -477.085484873613 -0.000000006211 -477.085484874206 -0.000000000593 -477.085484874217 -0.000000000011 -477.085484874217 0.000000000000 -477.085484874 15 4.658148151760e+02 -2.259703546929e+03 7.404566843373e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=51626812. IVT= 80173 IEndB= 80173 NGot= 939524096 MDV= 889328858 LenX= 889328858 LenY= 889308536 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= 10011 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= 939523691 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=51554407. 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= 10011 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. 79 vectors produced by pass 0 Test12= 5.20D-15 1.23D-09 XBig12= 1.43D+02 4.26D+00. AX will form 79 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 5.20D-15 1.23D-09 XBig12= 4.11D+01 1.21D+00. 78 vectors produced by pass 2 Test12= 5.20D-15 1.23D-09 XBig12= 1.38D-01 4.15D-02. 77 vectors produced by pass 3 Test12= 5.20D-15 1.23D-09 XBig12= 5.07D-05 1.02D-03. 37 vectors produced by pass 4 Test12= 5.20D-15 1.23D-09 XBig12= 3.75D-09 6.89D-06. 3 vectors produced by pass 5 Test12= 5.20D-15 1.23D-09 XBig12= 1.90D-13 5.06D-08. 1 vectors produced by pass 6 Test12= 5.20D-15 1.23D-09 XBig12= 9.99D-17 1.48D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 353 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 111.02 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 143.932 -10.010 103.630 -1.264 -2.229 85.506 192.361 -26.986 169.848 -8.565 -1.050 164.394 (Enter /mnt/data/applications/G09/g09/l716.exe) PT864.400S 2017-06-20T05:04:12.000+02:00 -18.82666 -18.78425 -10.05678 -9.98159 -9.91453 -9.90413 -9.89580 -9.89110 -9.89101 -9.88134 -1.03347 -0.95403 -0.77811 -0.73277 -0.70614 -0.67391 -0.63678 -0.59059 -0.54166 -0.52664 -0.51532 -0.47837 -0.43250 -0.42710 -0.42216 -0.39895 -0.39159 -0.37882 -0.36601 -0.35896 -0.34631 -0.34336 -0.32459 -0.31418 -0.30678 -0.29413 -0.28854 -0.28642 -0.27791 -0.27707 -0.25995 -0.24790 -0.24337 -0.10555 -0.02482 0.01912 0.04235 0.05194 0.06193 0.08377 0.08527 0.09715 0.10861 0.11963 0.12800 0.13905 0.14169 0.14639 0.15518 0.16673 0.16939 0.17218 0.17637 0.18480 0.18933 0.19333 0.20469 0.22339 0.23116 0.24001 0.24636 0.25215 0.26249 0.27673 0.29259 0.29805 0.30456 0.31159 0.33124 0.34682 0.35269 0.35963 0.36694 0.37278 0.39562 0.40440 0.41974 0.43762 0.44761 0.45613 0.46101 0.47026 0.48071 0.49304 0.49745 0.51716 0.52511 0.54586 0.59533 0.63590 0.65868 0.71688 0.74832 0.79623 0.82003 0.83150 0.85324 0.89468 0.91412 0.94964 0.95809 0.98906 0.99059 1.00030 1.02445 1.03243 1.07778 1.08249 1.10228 1.13469 1.15642 1.16434 1.18676 1.19806 1.23938 1.25500 1.36329 1.49079 1.57111 1.68301 6.90590 22.36203 22.48935 22.54774 22.58522 22.62095 22.64872 22.66914 22.67811 41.43892 41.51674 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 C C C C C C C C H H H H H H H H H H H H H H H 0.016162 -0.398756 -0.211569 -0.364739 -0.385672 -0.354987 -0.327430 -0.355338 -0.581008 -0.694741 0.251050 0.190598 0.199841 0.194590 0.223015 0.192273 0.188026 0.250164 0.231171 0.197647 0.195290 0.322648 0.209638 0.217043 0.210929 0.384154 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 Br O O C C C C C C C C 0.016162 -0.014602 -0.211569 0.025701 0.031933 0.025312 0.153906 0.037599 -0.258360 -0.057131 0.251050 0.00000 -6.93191511e-01 2.76455184e-01 -5.74899714e-01 1.43932440e+02 -1.00100913e+01 1.03630305e+02 -1.26420235e+00 -2.22936773e+00 8.55055391e+01 -12.0330 -8.5565 -0.0007 -0.0004 -0.0004 6.1932 27.2560 31.5699 45.9822 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 25.8903 31.0666 45.9797 64.0313 86.8272 108.6106 131.9178 140.2871 148.1787 201.5848 224.8993 252.8391 277.3488 392.2231 418.4284 499.1350 528.1091 585.8412 645.7287 722.5976 734.1196 738.8865 770.4135 821.5585 888.5006 896.8222 985.1940 999.9466 1014.8725 1037.2290 1060.0844 1071.2506 1081.3092 1115.6692 1129.5297 1170.2457 1195.3205 1232.2367 1238.7953 1259.5818 1280.0963 1286.0370 1289.8085 1295.7447 1328.5897 1348.3630 1353.3269 1364.4719 1387.9945 1455.2050 1462.8870 1465.3059 1473.1577 1476.0012 1481.4564 1488.2748 1657.5312 2953.4335 2957.9550 2966.0563 2970.6865 2971.9194 2991.0798 3005.8415 3010.8947 3023.7347 3040.8039 3068.4034 3071.3103 3075.3498 3100.5645 3516.0662 2.3954 2.3182 6.5517 5.7901 3.2090 1.6694 4.8106 3.2095 3.3759 6.3327 1.1178 3.3908 3.6326 4.1614 3.0956 3.4122 2.6685 3.5805 1.5310 1.0689 1.6189 2.5173 1.5214 1.7271 1.8875 1.3814 1.2795 3.9093 3.3592 3.1118 2.4209 1.8243 2.0725 2.2578 1.6331 1.4145 1.5950 1.3336 1.3512 1.3996 1.1222 1.1128 1.3342 1.0979 1.3856 1.4703 1.6538 1.7554 1.2159 1.0850 1.0653 1.0769 1.0743 1.0428 1.0806 1.0902 8.7482 1.0588 1.0591 1.0597 1.0601 1.0362 1.0970 1.0978 1.0624 1.1022 1.1042 1.1008 1.0993 1.1016 1.0896 1.0641 0.0009 0.0013 0.0082 0.0140 0.0143 0.0116 0.0493 0.0372 0.0437 0.1516 0.0333 0.1277 0.1646 0.3772 0.3193 0.5009 0.4385 0.7240 0.3761 0.3288 0.5140 0.8097 0.5320 0.6868 0.8779 0.6546 0.7317 2.3030 2.0385 1.9725 1.6029 1.2335 1.4277 1.6558 1.2276 1.1413 1.3427 1.1931 1.2217 1.3083 1.0834 1.0843 1.3078 1.0861 1.4410 1.5750 1.7846 1.9255 1.3802 1.3538 1.3432 1.3624 1.3737 1.3385 1.3974 1.4228 14.1610 5.4416 5.4597 5.4925 5.5120 5.3925 5.7822 5.8438 5.6745 5.9376 6.0156 6.1062 6.1094 6.1384 6.1716 7.7510 0.1143 0.0219 1.5479 0.8882 0.1494 0.0050 0.7107 0.1839 0.3757 1.4546 0.0110 2.2499 1.3998 6.5414 4.1992 25.5429 14.0566 9.6264 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